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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/molekul/cmmd.out

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bug fix opt orca
2 years ago
*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
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,###########'''' ''''###############################
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'#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
'#######' ## ## '#######' #' '# #####' # '####'
#######################################################
# -***- #
# Department of theory and spectroscopy #
# Directorship and core code : Frank Neese #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#######################################################
Program Version 5.0.2 - RELEASE -
With contributions from (in alphabetic order):
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : Parallelization
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Martin Brehm : Molecular dynamics
Dmytro Bykov : SCF Hessian
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Marcus Kettner : VPT2
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
Martin Krupicka : Initial AUTO-CI
Lucas Lang : DCDCAS
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Dagmar Lenk : GEPOL surface, SMD
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
Dimitrios Manganas : Further ROCIS development; embedding schemes
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
Michael Roemelt : Original ROCIS implementation
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Avijit Sen : IP-ROCIS
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
Bernardo de Souza : ESD, SOC TD-DFT
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
Willem Van den Heuvel : Paramagnetic NMR
Boris Wezisla : Elementary symmetry handling
Frank Wennmohs : Technical directorship
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Jiri Pittner, Ondrej Demel : Mk-CCSD
Frank Weinhold : gennbo (NPA and NBO analysis)
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
Lars Goerigk : TD-DFT with DH, B97 family of functionals
V. Asgeirsson, H. Jonsson : NEB implementation
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
nearIR, NL-DFT gradient (VV10), updates on ESD,
ML-optimized integration grids
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 5.1.0
For citations please refer to: https://tddft.org/programs/libxc/
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
Core in use : SkylakeX
Copyright (c) 2011-2014, The OpenBLAS Project
***************************************
The coordinates will be read from file: geom.xyz
***************************************
Your calculation utilizes the semiempirical GFN2-xTB method
Please cite in your paper:
C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652.
================================================================================
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
WARNING: Found dipole moment calculation with XTB calculation
===> : Switching off dipole moment calculation
WARNING: TRAH-SCF for XTB is not implemented!
===> : Turning TRAH off!
================================================================================
INPUT FILE
================================================================================
NAME = cmmd.in
| 1> #CMMDE generated Orca input file
| 2> !XTB2 opt
| 3> %pal
| 4> nprocs 1
| 5> end
| 6>
| 7> *xyzfile 0 1 geom.xyz
| 8>
| 9>
| 10> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... Z-matrix Internals
Initial Hessian InHess .... Almoef's Model
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in new redundant internal coordinates
Making redundant internal coordinates ... (new redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
Diagonalizing the G-matrix .... done
The first mode is .... 92
The number of degrees of freedom .... 60
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.5181 0.390317
2. B(C 2,C 1) 1.5256 0.379696
3. B(C 3,C 2) 1.5363 0.365056
4. B(C 4,C 3) 1.5224 0.384156
5. B(C 5,C 4) 1.5179 0.390557
6. B(C 6,C 5) 1.5256 0.379659
7. B(C 6,C 2) 1.5387 0.361834
8. B(C 7,C 6) 1.5359 0.365606
9. B(C 7,C 0) 1.5226 0.383896
10. B(H 8,C 0) 1.0960 0.352262
11. B(H 9,C 0) 1.0939 0.354941
12. B(H 10,C 1) 1.0974 0.350461
13. B(H 11,C 1) 1.0938 0.355110
14. B(H 12,C 2) 1.0959 0.352391
15. B(H 13,C 3) 1.0976 0.350192
16. B(H 14,C 3) 1.0939 0.354925
17. B(H 15,C 4) 1.0943 0.354419
18. B(H 16,C 4) 1.0960 0.352236
19. B(H 17,C 5) 1.0974 0.350435
20. B(H 18,C 5) 1.0938 0.355046
21. B(H 19,C 6) 1.0959 0.352358
22. B(H 20,C 7) 1.0974 0.350479
23. B(H 21,C 7) 1.0943 0.354491
24. A(C 1,C 0,H 9) 112.0719 0.325890
25. A(C 7,C 0,H 9) 111.9598 0.325003
26. A(C 1,C 0,H 8) 110.2738 0.325485
27. A(H 8,C 0,H 9) 107.8663 0.289182
28. A(C 1,C 0,C 7) 104.4326 0.367802
29. A(C 7,C 0,H 8) 110.2417 0.324598
30. A(C 0,C 1,H 11) 112.1663 0.325916
31. A(C 2,C 1,H 11) 113.1680 0.324441
32. A(C 0,C 1,H 10) 109.5460 0.325210
33. A(C 2,C 1,H 10) 109.5737 0.323740
34. A(C 0,C 1,C 2) 104.6331 0.367108
35. A(H 10,C 1,H 11) 107.7094 0.288971
36. A(C 1,C 2,H 12) 110.0418 0.324032
37. A(C 1,C 2,C 6) 105.3641 0.362379
38. A(C 3,C 2,C 6) 106.2855 0.359957
39. A(C 3,C 2,H 12) 109.2292 0.321950
40. A(C 1,C 2,C 3) 114.0636 0.362929
41. A(C 6,C 2,H 12) 111.7932 0.321483
42. A(H 13,C 3,H 14) 107.0501 0.288913
43. A(C 4,C 3,H 14) 111.5621 0.325037
44. A(C 2,C 3,H 14) 113.4106 0.322328
45. A(C 2,C 3,H 13) 108.9983 0.321620
46. A(C 2,C 3,C 4) 106.4852 0.363654
47. A(C 4,C 3,H 13) 109.2809 0.324321
48. A(C 3,C 4,H 15) 111.9027 0.324960
49. A(H 15,C 4,H 16) 107.8439 0.289112
50. A(C 5,C 4,H 16) 110.4193 0.325514
51. A(C 3,C 4,H 16) 110.3244 0.324631
52. A(C 5,C 4,H 15) 111.9833 0.325845
53. A(C 3,C 4,C 5) 104.3791 0.367883
54. A(C 4,C 5,C 6) 104.6233 0.367141
55. A(H 17,C 5,H 18) 107.6880 0.288960
56. A(C 6,C 5,H 18) 113.1740 0.324427
57. A(C 4,C 5,H 18) 112.1930 0.325939
58. A(C 6,C 5,H 17) 109.5629 0.323731
59. A(C 4,C 5,H 17) 109.5558 0.325239
60. A(C 5,C 6,C 7) 113.9855 0.363016
61. A(C 5,C 6,H 19) 110.0846 0.324022
62. A(C 2,C 6,H 19) 111.7797 0.321478
63. A(C 2,C 6,C 7) 106.3130 0.360050
64. A(C 2,C 6,C 5) 105.3537 0.362374
65. A(C 7,C 6,H 19) 109.2574 0.322024
66. A(H 20,C 7,H 21) 107.0134 0.288895
67. A(C 0,C 7,C 6) 106.4978 0.363705
68. A(C 6,C 7,H 21) 113.3969 0.322343
69. A(C 0,C 7,H 21) 111.5547 0.324935
70. A(C 6,C 7,H 20) 109.0230 0.321742
71. A(C 0,C 7,H 20) 109.3044 0.324328
72. D(H 10,C 1,C 0,C 7) -81.1539 0.012111
73. D(H 11,C 1,C 0,C 7) 159.2956 0.012111
74. D(C 2,C 1,C 0,C 7) 36.2409 0.012111
75. D(C 2,C 1,C 0,H 8) -82.1782 0.012111
76. D(C 2,C 1,C 0,H 9) 157.6426 0.012111
77. D(H 10,C 1,C 0,H 9) 40.2478 0.012111
78. D(H 11,C 1,C 0,H 8) 40.8765 0.012111
79. D(H 10,C 1,C 0,H 8) 160.4270 0.012111
80. D(H 11,C 1,C 0,H 9) -79.3027 0.012111
81. D(C 6,C 2,C 1,H 10) 85.9913 0.011491
82. D(C 3,C 2,C 1,H 11) -37.6081 0.011491
83. D(C 3,C 2,C 1,C 0) 84.7958 0.011491
84. D(C 6,C 2,C 1,C 0) -31.3845 0.011491
85. D(C 6,C 2,C 1,H 11) -153.7884 0.011491
86. D(C 3,C 2,C 1,H 10) -157.8284 0.011491
87. D(H 12,C 2,C 1,H 10) -34.6773 0.011491
88. D(H 12,C 2,C 1,H 11) 85.5430 0.011491
89. D(H 12,C 2,C 1,C 0) -152.0531 0.011491
90. D(H 14,C 3,C 2,C 6) 131.0368 0.010671
91. D(H 14,C 3,C 2,C 1) 15.3940 0.010671
92. D(H 13,C 3,C 2,H 12) 10.9451 0.010671
93. D(H 13,C 3,C 2,C 6) -109.8209 0.010671
94. D(H 13,C 3,C 2,C 1) 134.5364 0.010671
95. D(C 4,C 3,C 2,C 6) 7.9594 0.010671
96. D(C 4,C 3,C 2,H 12) 128.7254 0.010671
97. D(H 14,C 3,C 2,H 12) -108.1972 0.010671
98. D(C 4,C 3,C 2,C 1) -107.6834 0.010671
99. D(C 5,C 4,C 3,C 2) -27.3583 0.011749
100. D(C 5,C 4,C 3,H 13) 90.2351 0.011749
101. D(C 5,C 4,C 3,H 14) -151.5850 0.011749
102. D(H 16,C 4,C 3,H 14) -32.9624 0.011749
103. D(H 16,C 4,C 3,H 13) -151.1422 0.011749
104. D(H 16,C 4,C 3,C 2) 91.2644 0.011749
105. D(H 15,C 4,C 3,H 14) 87.1110 0.011749
106. D(H 15,C 4,C 3,H 13) -31.0689 0.011749
107. D(H 15,C 4,C 3,C 2) -148.6622 0.011749
108. D(H 18,C 5,C 4,H 16) 40.9243 0.012125
109. D(H 18,C 5,C 4,H 15) -79.2672 0.012125
110. D(H 18,C 5,C 4,C 3) 159.4823 0.012125
111. D(H 17,C 5,C 4,H 16) 160.4715 0.012125
112. D(H 17,C 5,C 4,H 15) 40.2800 0.012125
113. D(H 17,C 5,C 4,C 3) -80.9705 0.012125
114. D(C 6,C 5,C 4,C 3) 36.4112 0.012125
115. D(C 6,C 5,C 4,H 16) -82.1468 0.012125
116. D(C 6,C 5,C 4,H 15) 157.6617 0.012125
117. D(H 19,C 6,C 5,H 17) -34.7375 0.011489
118. D(H 19,C 6,C 5,C 4) -152.1143 0.011489
119. D(C 7,C 6,C 5,H 18) -37.7125 0.011489
120. D(C 7,C 6,C 5,C 4) 84.7212 0.011489
121. D(C 2,C 6,C 5,H 18) -153.8786 0.011489
122. D(C 2,C 6,C 5,H 17) 85.9319 0.011489
123. D(C 2,C 6,C 5,C 4) -31.4449 0.011489
124. D(H 19,C 6,C 2,H 12) 14.8444 0.010496
125. D(H 19,C 6,C 2,C 3) 133.9443 0.010496
126. D(H 19,C 6,C 2,C 1) -104.6689 0.010496
127. D(C 7,C 6,C 2,H 12) 133.9881 0.010496
128. D(C 7,C 6,C 2,C 3) -106.9119 0.010496
129. D(C 7,C 6,C 5,H 17) -157.9019 0.011489
130. D(C 7,C 6,C 2,C 1) 14.4748 0.010496
131. D(C 5,C 6,C 2,H 12) -104.7069 0.010496
132. D(C 5,C 6,C 2,C 3) 14.3930 0.010496
133. D(H 19,C 6,C 5,H 18) 85.4520 0.011489
134. D(C 5,C 6,C 2,C 1) 135.7798 0.010496
135. D(H 21,C 7,C 6,H 19) -108.3761 0.010702
136. D(H 21,C 7,C 6,C 5) 15.2370 0.010702
137. D(H 20,C 7,C 6,H 19) 10.7282 0.010702
138. D(H 20,C 7,C 6,C 5) 134.3413 0.010702
139. D(H 20,C 7,C 6,C 2) -110.0531 0.010702
140. D(C 0,C 7,C 6,C 5) -107.8313 0.010702
141. D(C 0,C 7,C 6,C 2) 7.7743 0.010702
142. D(H 21,C 7,C 0,H 9) 87.1689 0.011734
143. D(H 21,C 7,C 0,H 8) -32.9143 0.011734
144. D(H 21,C 7,C 0,C 1) -151.3552 0.011734
145. D(C 0,C 7,C 6,H 19) 128.5557 0.010702
146. D(H 20,C 7,C 0,H 9) -30.9760 0.011734
147. D(H 20,C 7,C 0,H 8) -151.0591 0.011734
148. D(H 20,C 7,C 0,C 1) 90.4999 0.011734
149. D(H 21,C 7,C 6,C 2) 130.8425 0.010702
150. D(C 6,C 7,C 0,H 9) -148.6174 0.011734
151. D(C 6,C 7,C 0,H 8) 91.2994 0.011734
152. D(C 6,C 7,C 0,C 1) -27.1416 0.011734
-----------------------------------------------------------------
Number of atoms .... 22
Number of degrees of freedom .... 152
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.725240 0.119920 0.813870
C -1.484880 -1.019420 -0.160120
C -0.085570 -0.765670 -0.712320
C 1.044960 -1.324190 0.165240
C 1.718310 -0.124670 0.817500
C 1.480690 1.016080 -0.155250
C 0.082270 0.763840 -0.710460
C -1.047980 1.320790 0.167740
H -1.260210 -0.102750 1.781010
H -2.791150 0.295240 0.986430
H -2.217220 -0.965940 -0.975640
H -1.588450 -1.998500 0.316400
H 0.001250 -1.183270 -1.721800
H 1.770250 -1.843610 -0.474190
H 0.699930 -2.046300 0.911040
H 2.784520 -0.299540 0.991200
H 1.251920 0.094270 1.784860
H 2.214410 0.963270 -0.969600
H 1.584150 1.994690 0.322370
H -0.003520 1.183550 -1.719180
H -1.770860 1.845420 -0.469780
H -0.702050 2.038840 0.917520
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.260231 0.226616 1.537991
1 C 6.0000 0 12.011 -2.806017 -1.926425 -0.302583
2 C 6.0000 0 12.011 -0.161704 -1.446907 -1.346090
3 C 6.0000 0 12.011 1.974688 -2.502356 0.312258
4 C 6.0000 0 12.011 3.247135 -0.235592 1.544851
5 C 6.0000 0 12.011 2.798099 1.920113 -0.293380
6 C 6.0000 0 12.011 0.155468 1.443448 -1.342575
7 C 6.0000 0 12.011 -1.980395 2.495931 0.316983
8 H 1.0000 0 1.008 -2.381452 -0.194169 3.365621
9 H 1.0000 0 1.008 -5.274509 0.557923 1.864083
10 H 1.0000 0 1.008 -4.189939 -1.825362 -1.843692
11 H 1.0000 0 1.008 -3.001735 -3.776618 0.597909
12 H 1.0000 0 1.008 0.002362 -2.236056 -3.253730
13 H 1.0000 0 1.008 3.345288 -3.483918 -0.896089
14 H 1.0000 0 1.008 1.322676 -3.866947 1.721616
15 H 1.0000 0 1.008 5.261980 -0.566049 1.873097
16 H 1.0000 0 1.008 2.365786 0.178144 3.372897
17 H 1.0000 0 1.008 4.184628 1.820316 -1.832278
18 H 1.0000 0 1.008 2.993610 3.769418 0.609191
19 H 1.0000 0 1.008 -0.006652 2.236585 -3.248779
20 H 1.0000 0 1.008 -3.346440 3.487338 -0.887756
21 H 1.0000 0 1.008 -1.326682 3.852849 1.733862
-----------------------------------------------------------
| ===================== |
| 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 2022/07/20 at 10:52:00.145
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.86069933364781
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.5891431 -0.245891E+02 0.244E+00 12.67 0.0 T
2 -24.6481979 -0.590548E-01 0.142E+00 12.27 1.0 T
3 -24.6487023 -0.504408E-03 0.750E-01 12.29 1.0 T
4 -24.6488520 -0.149740E-03 0.884E-02 12.26 1.0 T
5 -24.6488776 -0.256164E-04 0.479E-02 12.27 1.0 T
6 -24.6488788 -0.117435E-05 0.376E-03 12.27 5.7 T
7 -24.6488789 -0.395269E-07 0.117E-03 12.27 18.2 T
8 -24.6488789 -0.508446E-08 0.239E-04 12.27 89.1 T
9 -24.6488789 -0.811902E-10 0.104E-04 12.27 204.6 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6396685 -17.4063
... ... ... ...
17 2.0000 -0.4407793 -11.9942
18 2.0000 -0.4313687 -11.7381
19 2.0000 -0.4283010 -11.6547
20 2.0000 -0.4226305 -11.5004
21 2.0000 -0.4192719 -11.4090
22 2.0000 -0.4134400 -11.2503
23 2.0000 -0.4070142 -11.0754 (HOMO)
24 0.0440036 1.1974 (LUMO)
25 0.0507060 1.3798
26 0.0590166 1.6059
27 0.0994381 2.7058
28 0.1165792 3.1723
... ... ...
46 0.3512435 9.5578
-------------------------------------------------------------
HL-Gap 0.4510178 Eh 12.2728 eV
Fermi-level -0.1815053 Eh -4.9390 eV
SCC (total) 0 d, 0 h, 0 min, 0.060 sec
SCC setup ... 0 min, 0.000 sec ( 0.771%)
Dispersion ... 0 min, 0.000 sec ( 0.344%)
classical contributions ... 0 min, 0.001 sec ( 0.872%)
integral evaluation ... 0 min, 0.004 sec ( 7.461%)
iterations ... 0 min, 0.043 sec ( 71.631%)
molecular gradient ... 0 min, 0.011 sec ( 18.549%)
printout ... 0 min, 0.000 sec ( 0.353%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.299620455075 Eh ::
:: gradient norm 0.024694039220 Eh/a0 ::
:: HOMO-LUMO gap 12.272819696447 eV ::
::.................................................::
:: SCC energy -24.648878858204 Eh ::
:: -> isotropic ES 0.002841971675 Eh ::
:: -> anisotropic ES 0.006034146754 Eh ::
:: -> anisotropic XC 0.013718586715 Eh ::
:: -> dispersion -0.016679873092 Eh ::
:: repulsion energy 0.349172049410 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.299620455075 Eh |
| GRADIENT NORM 0.024694039220 Eh/α |
| HOMO-LUMO GAP 12.272819696447 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:00.244
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.099 sec
* cpu-time: 0 d, 0 h, 0 min, 0.046 sec
* ratio c/w: 0.470 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.060 sec
* cpu-time: 0 d, 0 h, 0 min, 0.028 sec
* ratio c/w: 0.463 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.299620455070
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 22
Number of internal coordinates .... 152
Current Energy .... -24.299620455 Eh
Current gradient norm .... 0.024694039 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 .... 0.990781900
Lowest eigenvalues of augmented Hessian:
-0.001142233 0.011370266 0.013557520 0.014083466 0.030390629
Length of the computed step .... 0.136727060
The final length of the internal step .... 0.136727060
Converting the step to cartesian space:
Initial RMS(Int)= 0.0110900290
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0248153245 RMS(Int)= 0.0110635765
Iter 1: RMS(Cart)= 0.0003081679 RMS(Int)= 0.0001737962
Iter 2: RMS(Cart)= 0.0000061133 RMS(Int)= 0.0000037766
Iter 3: RMS(Cart)= 0.0000001601 RMS(Int)= 0.0000001022
Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000026
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0013163020 0.0001000000 NO
MAX gradient 0.0047289230 0.0003000000 NO
RMS step 0.0110900290 0.0020000000 NO
MAX step 0.0273249310 0.0040000000 NO
........................................................
Max(Bonds) 0.0064 Max(Angles) 0.83
Max(Dihed) 1.57 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) 1.5181 -0.004212 0.0051 1.5232
2. B(C 2,C 1) 1.5256 -0.002377 0.0032 1.5287
3. B(C 3,C 2) 1.5363 -0.002251 0.0037 1.5399
4. B(C 4,C 3) 1.5224 -0.004729 0.0064 1.5288
5. B(C 5,C 4) 1.5179 -0.004263 0.0052 1.5231
6. B(C 6,C 5) 1.5256 -0.002369 0.0032 1.5288
7. B(C 6,C 2) 1.5387 -0.003233 0.0056 1.5443
8. B(C 7,C 6) 1.5359 -0.002457 0.0040 1.5399
9. B(C 7,C 0) 1.5226 -0.004650 0.0062 1.5288
10. B(H 8,C 0) 1.0960 0.002780 -0.0042 1.0918
11. B(H 9,C 0) 1.0939 0.002253 -0.0033 1.0906
12. B(H 10,C 1) 1.0974 0.002804 -0.0042 1.0932
13. B(H 11,C 1) 1.0938 0.002448 -0.0036 1.0902
14. B(H 12,C 2) 1.0959 0.002145 -0.0032 1.0927
15. B(H 13,C 3) 1.0976 0.003005 -0.0045 1.0931
16. B(H 14,C 3) 1.0939 0.002902 -0.0043 1.0896
17. B(H 15,C 4) 1.0943 0.002419 -0.0036 1.0907
18. B(H 16,C 4) 1.0960 0.002860 -0.0043 1.0917
19. B(H 17,C 5) 1.0974 0.002813 -0.0042 1.0932
20. B(H 18,C 5) 1.0938 0.002466 -0.0037 1.0902
21. B(H 19,C 6) 1.0959 0.002172 -0.0033 1.0927
22. B(H 20,C 7) 1.0974 0.002853 -0.0043 1.0931
23. B(H 21,C 7) 1.0943 0.003094 -0.0046 1.0897
24. A(C 1,C 0,H 9) 112.07 -0.000506 0.13 112.20
25. A(C 7,C 0,H 9) 111.96 -0.000206 0.11 112.07
26. A(C 1,C 0,H 8) 110.27 0.000336 -0.08 110.20
27. A(H 8,C 0,H 9) 107.87 0.000278 -0.02 107.85
28. A(C 1,C 0,C 7) 104.43 0.000718 -0.36 104.07
29. A(C 7,C 0,H 8) 110.24 -0.000631 0.22 110.46
30. A(C 0,C 1,H 11) 112.17 -0.000630 0.20 112.36
31. A(C 2,C 1,H 11) 113.17 0.001025 -0.40 112.77
32. A(C 0,C 1,H 10) 109.55 -0.000444 0.21 109.76
33. A(C 2,C 1,H 10) 109.57 -0.000393 0.16 109.73
34. A(C 0,C 1,C 2) 104.63 0.000417 -0.26 104.37
35. A(H 10,C 1,H 11) 107.71 -0.000015 0.10 107.81
36. A(C 1,C 2,H 12) 110.04 -0.000218 0.16 110.20
37. A(C 1,C 2,C 6) 105.36 -0.000622 0.00 105.37
38. A(C 3,C 2,C 6) 106.29 0.000112 -0.14 106.14
39. A(C 3,C 2,H 12) 109.23 -0.000646 0.28 109.51
40. A(C 1,C 2,C 3) 114.06 0.000770 -0.24 113.83
41. A(C 6,C 2,H 12) 111.79 0.000663 -0.09 111.70
42. A(H 13,C 3,H 14) 107.05 -0.000192 0.16 107.21
43. A(C 4,C 3,H 14) 111.56 -0.000743 0.01 111.57
44. A(C 2,C 3,H 14) 113.41 0.002108 -0.83 112.58
45. A(C 2,C 3,H 13) 109.00 -0.001072 0.49 109.48
46. A(C 2,C 3,C 4) 106.49 0.000010 -0.12 106.37
47. A(C 4,C 3,H 13) 109.28 -0.000189 0.34 109.63
48. A(C 3,C 4,H 15) 111.90 -0.000227 0.13 112.04
49. A(H 15,C 4,H 16) 107.84 0.000249 -0.01 107.83
50. A(C 5,C 4,H 16) 110.42 0.000458 -0.14 110.28
51. A(C 3,C 4,H 16) 110.32 -0.000586 0.18 110.51
52. A(C 5,C 4,H 15) 111.98 -0.000565 0.17 112.16
53. A(C 3,C 4,C 5) 104.38 0.000665 -0.34 104.04
54. A(C 4,C 5,C 6) 104.62 0.000495 -0.27 104.36
55. A(H 17,C 5,H 18) 107.69 -0.000018 0.11 107.80
56. A(C 6,C 5,H 18) 113.17 0.001006 -0.40 112.78
57. A(C 4,C 5,H 18) 112.19 -0.000656 0.20 112.39
58. A(C 6,C 5,H 17) 109.56 -0.000439 0.17 109.73
59. A(C 4,C 5,H 17) 109.56 -0.000426 0.20 109.75
60. A(C 5,C 6,C 7) 113.99 0.000698 -0.20 113.79
61. A(C 5,C 6,H 19) 110.08 -0.000187 0.14 110.23
62. A(C 2,C 6,H 19) 111.78 0.000653 -0.09 111.69
63. A(C 2,C 6,C 7) 106.31 0.000180 -0.16 106.15
64. A(C 2,C 6,C 5) 105.35 -0.000640 0.00 105.36
65. A(C 7,C 6,H 19) 109.26 -0.000645 0.27 109.53
66. A(H 20,C 7,H 21) 107.01 -0.000219 0.17 107.18
67. A(C 0,C 7,C 6) 106.50 -0.000023 -0.12 106.38
68. A(C 6,C 7,H 21) 113.40 0.002082 -0.83 112.57
69. A(C 0,C 7,H 21) 111.55 -0.000660 -0.01 111.55
70. A(C 6,C 7,H 20) 109.02 -0.001043 0.49 109.51
71. A(C 0,C 7,H 20) 109.30 -0.000214 0.35 109.65
72. D(H 10,C 1,C 0,C 7) -81.15 -0.000314 1.11 -80.05
73. D(H 11,C 1,C 0,C 7) 159.30 0.000404 0.71 160.01
74. D(C 2,C 1,C 0,C 7) 36.24 -0.000761 1.26 37.50
75. D(C 2,C 1,C 0,H 8) -82.18 -0.000587 1.24 -80.94
76. D(C 2,C 1,C 0,H 9) 157.64 -0.000833 1.23 158.87
77. D(H 10,C 1,C 0,H 9) 40.25 -0.000387 1.08 41.33
78. D(H 11,C 1,C 0,H 8) 40.88 0.000578 0.70 41.58
79. D(H 10,C 1,C 0,H 8) 160.43 -0.000141 1.10 161.52
80. D(H 11,C 1,C 0,H 9) -79.30 0.000332 0.69 -78.62
81. D(C 6,C 2,C 1,H 10) 85.99 0.000095 -0.54 85.45
82. D(C 3,C 2,C 1,H 11) -37.61 0.000625 -0.86 -38.47
83. D(C 3,C 2,C 1,C 0) 84.80 0.000724 -1.03 83.77
84. D(C 6,C 2,C 1,C 0) -31.38 0.000576 -0.73 -32.11
85. D(C 6,C 2,C 1,H 11) -153.79 0.000478 -0.56 -154.35
86. D(C 3,C 2,C 1,H 10) -157.83 0.000243 -0.84 -158.67
87. D(H 12,C 2,C 1,H 10) -34.68 -0.000214 -0.53 -35.20
88. D(H 12,C 2,C 1,H 11) 85.54 0.000169 -0.54 85.00
89. D(H 12,C 2,C 1,C 0) -152.05 0.000268 -0.71 -152.76
90. D(H 14,C 3,C 2,C 6) 131.04 -0.000437 0.29 131.32
91. D(H 14,C 3,C 2,C 1) 15.39 -0.000164 0.50 15.90
92. D(H 13,C 3,C 2,H 12) 10.95 0.000426 0.26 11.20
93. D(H 13,C 3,C 2,C 6) -109.82 -0.000077 0.29 -109.53
94. D(H 13,C 3,C 2,C 1) 134.54 0.000196 0.51 135.04
95. D(C 4,C 3,C 2,C 6) 7.96 -0.000846 0.89 8.85
96. D(C 4,C 3,C 2,H 12) 128.73 -0.000344 0.85 129.57
97. D(H 14,C 3,C 2,H 12) -108.20 0.000066 0.25 -107.95
98. D(C 4,C 3,C 2,C 1) -107.68 -0.000573 1.10 -106.58
99. D(C 5,C 4,C 3,C 2) -27.36 0.000988 -1.30 -28.66
100. D(C 5,C 4,C 3,H 13) 90.24 -0.000367 -0.61 89.62
101. D(C 5,C 4,C 3,H 14) -151.59 -0.001177 -0.19 -151.78
102. D(H 16,C 4,C 3,H 14) -32.96 -0.000555 -0.46 -33.42
103. D(H 16,C 4,C 3,H 13) -151.14 0.000254 -0.88 -152.02
104. D(H 16,C 4,C 3,C 2) 91.26 0.001610 -1.57 89.70
105. D(H 15,C 4,C 3,H 14) 87.11 -0.000788 -0.26 86.85
106. D(H 15,C 4,C 3,H 13) -31.07 0.000022 -0.68 -31.75
107. D(H 15,C 4,C 3,C 2) -148.66 0.001377 -1.37 -150.03
108. D(H 18,C 5,C 4,H 16) 40.92 0.000569 0.70 41.63
109. D(H 18,C 5,C 4,H 15) -79.27 0.000316 0.70 -78.57
110. D(H 18,C 5,C 4,C 3) 159.48 0.000481 0.65 160.14
111. D(H 17,C 5,C 4,H 16) 160.47 -0.000159 1.10 161.57
112. D(H 17,C 5,C 4,H 15) 40.28 -0.000412 1.10 41.38
113. D(H 17,C 5,C 4,C 3) -80.97 -0.000247 1.05 -79.92
114. D(C 6,C 5,C 4,C 3) 36.41 -0.000697 1.20 37.62
115. D(C 6,C 5,C 4,H 16) -82.15 -0.000609 1.25 -80.90
116. D(C 6,C 5,C 4,H 15) 157.66 -0.000862 1.25 158.91
117. D(H 19,C 6,C 5,H 17) -34.74 -0.000187 -0.52 -35.26
118. D(H 19,C 6,C 5,C 4) -152.11 0.000254 -0.69 -152.80
119. D(C 7,C 6,C 5,H 18) -37.71 0.000630 -0.84 -38.55
120. D(C 7,C 6,C 5,C 4) 84.72 0.000738 -1.01 83.71
121. D(C 2,C 6,C 5,H 18) -153.88 0.000449 -0.55 -154.42
122. D(C 2,C 6,C 5,H 17) 85.93 0.000116 -0.55 85.39
123. D(C 2,C 6,C 5,C 4) -31.44 0.000557 -0.71 -32.16
124. D(H 19,C 6,C 2,H 12) 14.84 0.000150 -0.17 14.68
125. D(H 19,C 6,C 2,C 3) 133.94 -0.000194 0.03 133.97
126. D(H 19,C 6,C 2,C 1) -104.67 0.000435 -0.31 -104.98
127. D(C 7,C 6,C 2,H 12) 133.99 -0.000157 0.01 134.00
128. D(C 7,C 6,C 2,C 3) -106.91 -0.000500 0.21 -106.70
129. D(C 7,C 6,C 5,H 17) -157.90 0.000297 -0.84 -158.74
130. D(C 7,C 6,C 2,C 1) 14.47 0.000129 -0.13 14.34
131. D(C 5,C 6,C 2,H 12) -104.71 0.000414 -0.30 -105.00
132. D(C 5,C 6,C 2,C 3) 14.39 0.000070 -0.10 14.29
133. D(H 19,C 6,C 5,H 18) 85.45 0.000146 -0.52 84.93
134. D(C 5,C 6,C 2,C 1) 135.78 0.000700 -0.44 135.34
135. D(H 21,C 7,C 6,H 19) -108.38 0.000075 0.28 -108.09
136. D(H 21,C 7,C 6,C 5) 15.24 -0.000164 0.54 15.77
137. D(H 20,C 7,C 6,H 19) 10.73 0.000405 0.31 11.04
138. D(H 20,C 7,C 6,C 5) 134.34 0.000166 0.56 134.90
139. D(H 20,C 7,C 6,C 2) -110.05 -0.000124 0.36 -109.70
140. D(C 0,C 7,C 6,C 5) -107.83 -0.000638 1.16 -106.68
141. D(C 0,C 7,C 6,C 2) 7.77 -0.000929 0.95 8.73
142. D(H 21,C 7,C 0,H 9) 87.17 -0.000831 -0.25 86.92
143. D(H 21,C 7,C 0,H 8) -32.91 -0.000617 -0.44 -33.35
144. D(H 21,C 7,C 0,C 1) -151.36 -0.001102 -0.25 -151.61
145. D(C 0,C 7,C 6,H 19) 128.56 -0.000399 0.90 129.46
146. D(H 20,C 7,C 0,H 9) -30.98 -0.000023 -0.67 -31.65
147. D(H 20,C 7,C 0,H 8) -151.06 0.000191 -0.86 -151.92
148. D(H 20,C 7,C 0,C 1) 90.50 -0.000294 -0.68 89.82
149. D(H 21,C 7,C 6,C 2) 130.84 -0.000455 0.33 131.18
150. D(C 6,C 7,C 0,H 9) -148.62 0.001332 -1.36 -149.98
151. D(C 6,C 7,C 0,H 8) 91.30 0.001545 -1.56 89.74
152. D(C 6,C 7,C 0,C 1) -27.14 0.001060 -1.37 -28.51
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.709132 0.115048 0.826880
C -1.487578 -1.020249 -0.164171
C -0.087098 -0.768140 -0.722859
C 1.044630 -1.326248 0.159829
C 1.702747 -0.120052 0.829946
C 1.483786 1.017132 -0.159357
C 0.084088 0.766620 -0.720867
C -1.048130 1.322791 0.162264
H -1.220711 -0.112775 1.776421
H -2.767293 0.286107 1.027865
H -2.223486 -0.956290 -0.969999
H -1.586266 -2.001512 0.300410
H -0.002435 -1.182897 -1.730211
H 1.776008 -1.841904 -0.467851
H 0.685755 -2.046335 0.894657
H 2.760757 -0.291127 1.032519
H 1.212674 0.104640 1.779268
H 2.221057 0.953970 -0.964009
H 1.582348 1.997725 0.306717
H 0.000571 1.183628 -1.727369
H -1.777706 1.842783 -0.463950
H -0.689056 2.039136 0.900706
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.229791 0.217410 1.562576
1 C 6.0000 0 12.011 -2.811115 -1.927992 -0.310239
2 C 6.0000 0 12.011 -0.164591 -1.451573 -1.366006
3 C 6.0000 0 12.011 1.974064 -2.506245 0.302033
4 C 6.0000 0 12.011 3.217725 -0.226865 1.568371
5 C 6.0000 0 12.011 2.803949 1.922100 -0.301140
6 C 6.0000 0 12.011 0.158904 1.448701 -1.362241
7 C 6.0000 0 12.011 -1.980678 2.499712 0.306635
8 H 1.0000 0 1.008 -2.306809 -0.213114 3.356950
9 H 1.0000 0 1.008 -5.229427 0.540663 1.942384
10 H 1.0000 0 1.008 -4.201780 -1.807126 -1.833033
11 H 1.0000 0 1.008 -2.997608 -3.782310 0.567693
12 H 1.0000 0 1.008 -0.004601 -2.235351 -3.269625
13 H 1.0000 0 1.008 3.356169 -3.480694 -0.884111
14 H 1.0000 0 1.008 1.295890 -3.867012 1.690657
15 H 1.0000 0 1.008 5.217076 -0.550150 1.951178
16 H 1.0000 0 1.008 2.291621 0.197740 3.362330
17 H 1.0000 0 1.008 4.197189 1.802742 -1.821713
18 H 1.0000 0 1.008 2.990205 3.775153 0.579611
19 H 1.0000 0 1.008 0.001079 2.236732 -3.264255
20 H 1.0000 0 1.008 -3.359378 3.482355 -0.876738
21 H 1.0000 0 1.008 -1.302127 3.853408 1.702087
-----------------------------------------------------------
| ===================== |
| 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 2022/07/20 at 10:52:00.372
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.20986082358594
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.6527507 -0.246528E+02 0.775E-02 12.20 0.0 T
2 -24.6527568 -0.608020E-05 0.474E-02 12.20 1.0 T
3 -24.6527568 -0.265647E-07 0.598E-03 12.20 3.6 T
4 -24.6527570 -0.153665E-06 0.151E-03 12.20 14.1 T
5 -24.6527570 -0.157229E-07 0.644E-04 12.20 33.1 T
6 -24.6527570 -0.560210E-09 0.142E-04 12.20 149.7 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6386117 -17.3775
... ... ... ...
17 2.0000 -0.4407249 -11.9927
18 2.0000 -0.4305164 -11.7149
19 2.0000 -0.4277443 -11.6395
20 2.0000 -0.4225463 -11.4981
21 2.0000 -0.4193982 -11.4124
22 2.0000 -0.4142442 -11.2722
23 2.0000 -0.4076062 -11.0915 (HOMO)
24 0.0408781 1.1124 (LUMO)
25 0.0515140 1.4018
26 0.0596550 1.6233
27 0.1027448 2.7958
28 0.1145912 3.1182
... ... ...
46 0.3552409 9.6666
-------------------------------------------------------------
HL-Gap 0.4484843 Eh 12.2039 eV
Fermi-level -0.1833640 Eh -4.9896 eV
SCC (total) 0 d, 0 h, 0 min, 0.042 sec
SCC setup ... 0 min, 0.000 sec ( 0.499%)
Dispersion ... 0 min, 0.000 sec ( 0.646%)
classical contributions ... 0 min, 0.000 sec ( 0.190%)
integral evaluation ... 0 min, 0.004 sec ( 9.702%)
iterations ... 0 min, 0.026 sec ( 61.720%)
molecular gradient ... 0 min, 0.011 sec ( 26.715%)
printout ... 0 min, 0.000 sec ( 0.495%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.300403307077 Eh ::
:: gradient norm 0.007620048049 Eh/a0 ::
:: HOMO-LUMO gap 12.203879484636 eV ::
::.................................................::
:: SCC energy -24.652756983039 Eh ::
:: -> isotropic ES 0.002965517129 Eh ::
:: -> anisotropic ES 0.006010574820 Eh ::
:: -> anisotropic XC 0.013567490970 Eh ::
:: -> dispersion -0.016690314510 Eh ::
:: repulsion energy 0.352267573070 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.300403307077 Eh |
| GRADIENT NORM 0.007620048049 Eh/α |
| HOMO-LUMO GAP 12.203879484636 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:00.430
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.058 sec
* cpu-time: 0 d, 0 h, 0 min, 0.040 sec
* ratio c/w: 0.688 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.042 sec
* cpu-time: 0 d, 0 h, 0 min, 0.024 sec
* ratio c/w: 0.569 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.300403307080
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 22
Number of internal coordinates .... 152
Current Energy .... -24.300403307 Eh
Current gradient norm .... 0.007620048 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 .... 0.988765180
Lowest eigenvalues of augmented Hessian:
-0.000382973 0.010409959 0.012119171 0.013558327 0.030389913
Length of the computed step .... 0.151175580
The final length of the internal step .... 0.151175580
Converting the step to cartesian space:
Initial RMS(Int)= 0.0122619587
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0267503367 RMS(Int)= 0.0122383855
Iter 1: RMS(Cart)= 0.0003278653 RMS(Int)= 0.0001820873
Iter 2: RMS(Cart)= 0.0000074846 RMS(Int)= 0.0000044648
Iter 3: RMS(Cart)= 0.0000002006 RMS(Int)= 0.0000001225
Iter 4: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000036
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007828520 0.0000050000 NO
RMS gradient 0.0003829944 0.0001000000 NO
MAX gradient 0.0011360352 0.0003000000 NO
RMS step 0.0122619587 0.0020000000 NO
MAX step 0.0298810756 0.0040000000 NO
........................................................
Max(Bonds) 0.0027 Max(Angles) 0.78
Max(Dihed) 1.71 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) 1.5232 -0.000988 0.0022 1.5254
2. B(C 2,C 1) 1.5287 -0.000415 0.0011 1.5299
3. B(C 3,C 2) 1.5399 -0.000325 0.0016 1.5415
4. B(C 4,C 3) 1.5288 -0.000790 0.0022 1.5310
5. B(C 5,C 4) 1.5231 -0.001027 0.0023 1.5254
6. B(C 6,C 5) 1.5288 -0.000388 0.0011 1.5299
7. B(C 6,C 2) 1.5443 -0.000502 0.0027 1.5470
8. B(C 7,C 6) 1.5399 -0.000353 0.0017 1.5415
9. B(C 7,C 0) 1.5288 -0.000773 0.0022 1.5310
10. B(H 8,C 0) 1.0918 0.000725 -0.0022 1.0896
11. B(H 9,C 0) 1.0906 0.000354 -0.0012 1.0894
12. B(H 10,C 1) 1.0932 0.000619 -0.0019 1.0912
13. B(H 11,C 1) 1.0902 0.000273 -0.0011 1.0891
14. B(H 12,C 2) 1.0927 0.000454 -0.0014 1.0912
15. B(H 13,C 3) 1.0931 0.000828 -0.0025 1.0906
16. B(H 14,C 3) 1.0896 0.000184 -0.0009 1.0887
17. B(H 15,C 4) 1.0907 0.000400 -0.0013 1.0894
18. B(H 16,C 4) 1.0917 0.000699 -0.0021 1.0896
19. B(H 17,C 5) 1.0932 0.000621 -0.0020 1.0912
20. B(H 18,C 5) 1.0902 0.000284 -0.0011 1.0891
21. B(H 19,C 6) 1.0927 0.000455 -0.0014 1.0912
22. B(H 20,C 7) 1.0931 0.000826 -0.0024 1.0906
23. B(H 21,C 7) 1.0897 0.000201 -0.0010 1.0887
24. A(C 1,C 0,H 9) 112.21 -0.000276 0.13 112.34
25. A(C 7,C 0,H 9) 112.07 -0.000017 0.06 112.13
26. A(C 1,C 0,H 8) 110.20 0.000294 -0.12 110.08
27. A(H 8,C 0,H 9) 107.85 -0.000052 0.14 107.98
28. A(C 1,C 0,C 7) 104.07 0.000284 -0.37 103.70
29. A(C 7,C 0,H 8) 110.46 -0.000223 0.15 110.60
30. A(C 0,C 1,H 11) 112.36 -0.000365 0.22 112.58
31. A(C 2,C 1,H 11) 112.78 0.000565 -0.36 112.41
32. A(C 0,C 1,H 10) 109.76 -0.000079 0.09 109.85
33. A(C 2,C 1,H 10) 109.73 -0.000114 0.07 109.81
34. A(C 0,C 1,C 2) 104.37 0.000174 -0.25 104.11
35. A(H 10,C 1,H 11) 107.81 -0.000180 0.23 108.04
36. A(C 1,C 2,H 12) 110.20 -0.000158 0.18 110.38
37. A(C 1,C 2,C 6) 105.37 -0.000159 -0.07 105.29
38. A(C 3,C 2,C 6) 106.14 0.000068 -0.14 106.00
39. A(C 3,C 2,H 12) 109.51 -0.000318 0.28 109.79
40. A(C 1,C 2,C 3) 113.83 0.000292 -0.21 113.62
41. A(C 6,C 2,H 12) 111.71 0.000309 -0.08 111.63
42. A(H 13,C 3,H 14) 107.21 -0.000330 0.33 107.54
43. A(C 4,C 3,H 14) 111.57 -0.000364 0.02 111.59
44. A(C 2,C 3,H 14) 112.58 0.001136 -0.78 111.81
45. A(C 2,C 3,H 13) 109.48 -0.000487 0.40 109.88
46. A(C 2,C 3,C 4) 106.36 -0.000071 -0.12 106.24
47. A(C 4,C 3,H 13) 109.63 0.000101 0.18 109.80
48. A(C 3,C 4,H 15) 112.04 -0.000024 0.09 112.13
49. A(H 15,C 4,H 16) 107.83 -0.000071 0.15 107.98
50. A(C 5,C 4,H 16) 110.28 0.000361 -0.18 110.10
51. A(C 3,C 4,H 16) 110.51 -0.000205 0.11 110.62
52. A(C 5,C 4,H 15) 112.16 -0.000318 0.17 112.33
53. A(C 3,C 4,C 5) 104.03 0.000268 -0.35 103.68
54. A(C 4,C 5,C 6) 104.35 0.000186 -0.25 104.10
55. A(H 17,C 5,H 18) 107.80 -0.000189 0.24 108.04
56. A(C 6,C 5,H 18) 112.78 0.000564 -0.37 112.41
57. A(C 4,C 5,H 18) 112.39 -0.000363 0.22 112.60
58. A(C 6,C 5,H 17) 109.73 -0.000125 0.08 109.81
59. A(C 4,C 5,H 17) 109.76 -0.000071 0.08 109.84
60. A(C 5,C 6,C 7) 113.79 0.000268 -0.18 113.61
61. A(C 5,C 6,H 19) 110.23 -0.000147 0.17 110.40
62. A(C 2,C 6,H 19) 111.69 0.000299 -0.07 111.62
63. A(C 2,C 6,C 7) 106.15 0.000090 -0.14 106.01
64. A(C 2,C 6,C 5) 105.36 -0.000166 -0.07 105.29
65. A(C 7,C 6,H 19) 109.53 -0.000310 0.27 109.79
66. A(H 20,C 7,H 21) 107.18 -0.000349 0.34 107.52
67. A(C 0,C 7,C 6) 106.37 -0.000086 -0.12 106.25
68. A(C 6,C 7,H 21) 112.57 0.001130 -0.78 111.79
69. A(C 0,C 7,H 21) 111.54 -0.000339 0.02 111.57
70. A(C 6,C 7,H 20) 109.51 -0.000459 0.39 109.90
71. A(C 0,C 7,H 20) 109.65 0.000089 0.17 109.82
72. D(H 10,C 1,C 0,C 7) -80.05 -0.000260 1.34 -78.71
73. D(H 11,C 1,C 0,C 7) 160.01 0.000259 0.85 160.85
74. D(C 2,C 1,C 0,C 7) 37.49 -0.000337 1.33 38.83
75. D(C 2,C 1,C 0,H 8) -80.94 -0.000375 1.42 -79.51
76. D(C 2,C 1,C 0,H 9) 158.87 -0.000328 1.25 160.12
77. D(H 10,C 1,C 0,H 9) 41.33 -0.000251 1.25 42.58
78. D(H 11,C 1,C 0,H 8) 41.58 0.000221 0.94 42.51
79. D(H 10,C 1,C 0,H 8) 161.52 -0.000298 1.43 162.95
80. D(H 11,C 1,C 0,H 9) -78.62 0.000268 0.76 -77.86
81. D(C 6,C 2,C 1,H 10) 85.45 0.000179 -0.76 84.69
82. D(C 3,C 2,C 1,H 11) -38.47 0.000379 -0.98 -39.45
83. D(C 3,C 2,C 1,C 0) 83.77 0.000367 -1.08 82.69
84. D(C 6,C 2,C 1,C 0) -32.11 0.000232 -0.76 -32.88
85. D(C 6,C 2,C 1,H 11) -154.35 0.000243 -0.66 -155.01
86. D(C 3,C 2,C 1,H 10) -158.67 0.000315 -1.08 -159.75
87. D(H 12,C 2,C 1,H 10) -35.20 -0.000011 -0.72 -35.93
88. D(H 12,C 2,C 1,H 11) 85.00 0.000053 -0.62 84.38
89. D(H 12,C 2,C 1,C 0) -152.76 0.000042 -0.73 -153.49
90. D(H 14,C 3,C 2,C 6) 131.33 -0.000156 0.38 131.71
91. D(H 14,C 3,C 2,C 1) 15.90 -0.000161 0.67 16.57
92. D(H 13,C 3,C 2,H 12) 11.20 0.000060 0.55 11.75
93. D(H 13,C 3,C 2,C 6) -109.53 -0.000175 0.57 -108.96
94. D(H 13,C 3,C 2,C 1) 135.05 -0.000180 0.85 135.90
95. D(C 4,C 3,C 2,C 6) 8.84 -0.000351 0.92 9.76
96. D(C 4,C 3,C 2,H 12) 129.57 -0.000116 0.90 130.48
97. D(H 14,C 3,C 2,H 12) -107.95 0.000079 0.36 -107.58
98. D(C 4,C 3,C 2,C 1) -106.58 -0.000356 1.21 -105.38
99. D(C 5,C 4,C 3,C 2) -28.66 0.000421 -1.36 -30.01
100. D(C 5,C 4,C 3,H 13) 89.62 -0.000143 -0.86 88.76
101. D(C 5,C 4,C 3,H 14) -151.78 -0.000715 -0.33 -152.11
102. D(H 16,C 4,C 3,H 14) -33.42 -0.000240 -0.68 -34.11
103. D(H 16,C 4,C 3,H 13) -152.02 0.000331 -1.22 -153.24
104. D(H 16,C 4,C 3,C 2) 89.70 0.000895 -1.71 87.99
105. D(H 15,C 4,C 3,H 14) 86.85 -0.000487 -0.36 86.49
106. D(H 15,C 4,C 3,H 13) -31.75 0.000085 -0.90 -32.65
107. D(H 15,C 4,C 3,C 2) -150.03 0.000648 -1.39 -151.42
108. D(H 18,C 5,C 4,H 16) 41.63 0.000209 0.94 42.57
109. D(H 18,C 5,C 4,H 15) -78.57 0.000262 0.77 -77.81
110. D(H 18,C 5,C 4,C 3) 160.14 0.000294 0.79 160.92
111. D(H 17,C 5,C 4,H 16) 161.57 -0.000315 1.44 163.01
112. D(H 17,C 5,C 4,H 15) 41.38 -0.000262 1.26 42.64
113. D(H 17,C 5,C 4,C 3) -79.92 -0.000231 1.28 -78.63
114. D(C 6,C 5,C 4,C 3) 37.61 -0.000310 1.28 38.89
115. D(C 6,C 5,C 4,H 16) -80.90 -0.000395 1.43 -79.46
116. D(C 6,C 5,C 4,H 15) 158.91 -0.000342 1.26 160.16
117. D(H 19,C 6,C 5,H 17) -35.26 -0.000001 -0.71 -35.97
118. D(H 19,C 6,C 5,C 4) -152.80 0.000041 -0.71 -153.51
119. D(C 7,C 6,C 5,H 18) -38.55 0.000368 -0.95 -39.50
120. D(C 7,C 6,C 5,C 4) 83.71 0.000366 -1.06 82.65
121. D(C 2,C 6,C 5,H 18) -154.42 0.000224 -0.63 -155.06
122. D(C 2,C 6,C 5,H 17) 85.39 0.000179 -0.75 84.64
123. D(C 2,C 6,C 5,C 4) -32.16 0.000221 -0.75 -32.90
124. D(H 19,C 6,C 2,H 12) 14.68 0.000078 -0.19 14.48
125. D(H 19,C 6,C 2,C 3) 133.97 -0.000092 0.02 133.99
126. D(H 19,C 6,C 2,C 1) -104.98 0.000198 -0.33 -105.31
127. D(C 7,C 6,C 2,H 12) 134.00 -0.000075 0.00 134.00
128. D(C 7,C 6,C 2,C 3) -106.70 -0.000245 0.22 -106.49
129. D(C 7,C 6,C 5,H 17) -158.74 0.000323 -1.06 -159.81
130. D(C 7,C 6,C 2,C 1) 14.34 0.000046 -0.13 14.21
131. D(C 5,C 6,C 2,H 12) -105.00 0.000195 -0.32 -105.32
132. D(C 5,C 6,C 2,C 3) 14.29 0.000024 -0.10 14.19
133. D(H 19,C 6,C 5,H 18) 84.93 0.000044 -0.60 84.33
134. D(C 5,C 6,C 2,C 1) 135.34 0.000315 -0.45 134.89
135. D(H 21,C 7,C 6,H 19) -108.09 0.000069 0.42 -107.67
136. D(H 21,C 7,C 6,C 5) 15.78 -0.000169 0.71 16.49
137. D(H 20,C 7,C 6,H 19) 11.04 0.000041 0.62 11.65
138. D(H 20,C 7,C 6,C 5) 134.90 -0.000196 0.91 135.81
139. D(H 20,C 7,C 6,C 2) -109.70 -0.000199 0.64 -109.06
140. D(C 0,C 7,C 6,C 5) -106.68 -0.000381 1.25 -105.42
141. D(C 0,C 7,C 6,C 2) 8.73 -0.000384 0.98 9.71
142. D(H 21,C 7,C 0,H 9) 86.93 -0.000509 -0.36 86.56
143. D(H 21,C 7,C 0,H 8) -33.35 -0.000278 -0.67 -34.03
144. D(H 21,C 7,C 0,C 1) -151.61 -0.000673 -0.40 -152.01
145. D(C 0,C 7,C 6,H 19) 129.46 -0.000143 0.96 130.41
146. D(H 20,C 7,C 0,H 9) -31.65 0.000077 -0.91 -32.55
147. D(H 20,C 7,C 0,H 8) -151.93 0.000308 -1.22 -153.15
148. D(H 20,C 7,C 0,C 1) 89.82 -0.000087 -0.95 88.87
149. D(H 21,C 7,C 6,C 2) 131.18 -0.000172 0.44 131.62
150. D(C 6,C 7,C 0,H 9) -149.98 0.000623 -1.39 -151.37
151. D(C 6,C 7,C 0,H 8) 89.74 0.000854 -1.70 88.04
152. D(C 6,C 7,C 0,C 1) -28.51 0.000459 -1.43 -29.94
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.688892 0.110555 0.838929
C -1.487880 -1.018290 -0.167108
C -0.088001 -0.769291 -0.731798
C 1.043682 -1.325583 0.154806
C 1.683125 -0.115834 0.841502
C 1.484275 1.015358 -0.162300
C 0.085172 0.767987 -0.729671
C -1.047503 1.322045 0.157119
H -1.173838 -0.122387 1.770474
H -2.740485 0.277951 1.068830
H -2.227954 -0.939663 -0.965143
H -1.583761 -2.004133 0.285749
H -0.005328 -1.182022 -1.738588
H 1.784243 -1.833370 -0.464143
H 0.671687 -2.047435 0.879948
H 2.734248 -0.283624 1.073308
H 1.166063 0.114491 1.772522
H 2.225628 0.937925 -0.959263
H 1.579857 2.000291 0.292581
H 0.003743 1.183225 -1.735509
H -1.786675 1.833075 -0.460894
H -0.675878 2.040782 0.885491
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.191544 0.208918 1.585346
1 C 6.0000 0 12.011 -2.811685 -1.924289 -0.315789
2 C 6.0000 0 12.011 -0.166298 -1.453750 -1.382898
3 C 6.0000 0 12.011 1.972274 -2.504988 0.292540
4 C 6.0000 0 12.011 3.180646 -0.218895 1.590208
5 C 6.0000 0 12.011 2.804874 1.918749 -0.306702
6 C 6.0000 0 12.011 0.160952 1.451284 -1.378878
7 C 6.0000 0 12.011 -1.979494 2.498302 0.296912
8 H 1.0000 0 1.008 -2.218232 -0.231278 3.345711
9 H 1.0000 0 1.008 -5.178766 0.525251 2.019796
10 H 1.0000 0 1.008 -4.210223 -1.775706 -1.823857
11 H 1.0000 0 1.008 -2.992874 -3.787262 0.539987
12 H 1.0000 0 1.008 -0.010068 -2.233698 -3.285455
13 H 1.0000 0 1.008 3.371731 -3.464568 -0.877104
14 H 1.0000 0 1.008 1.269305 -3.869091 1.662860
15 H 1.0000 0 1.008 5.166981 -0.535973 2.028259
16 H 1.0000 0 1.008 2.203539 0.216357 3.349582
17 H 1.0000 0 1.008 4.205828 1.772422 -1.812745
18 H 1.0000 0 1.008 2.985498 3.780001 0.552897
19 H 1.0000 0 1.008 0.007074 2.235971 -3.279636
20 H 1.0000 0 1.008 -3.376327 3.464009 -0.870964
21 H 1.0000 0 1.008 -1.277225 3.856519 1.673335
-----------------------------------------------------------
| ===================== |
| 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 2022/07/20 at 10:52:00.553
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.94802716599394
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.6543578 -0.246544E+02 0.658E-02 12.17 0.0 T
2 -24.6543596 -0.175496E-05 0.395E-02 12.18 1.0 T
3 -24.6543596 -0.414442E-09 0.380E-03 12.18 5.6 T
4 -24.6543597 -0.162780E-06 0.129E-03 12.18 16.5 T
5 -24.6543597 -0.720550E-08 0.496E-04 12.18 43.0 T
6 -24.6543597 -0.330889E-09 0.108E-04 12.18 196.5 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6383651 -17.3708
... ... ... ...
17 2.0000 -0.4407360 -11.9930
18 2.0000 -0.4298123 -11.6958
19 2.0000 -0.4272048 -11.6248
20 2.0000 -0.4225013 -11.4968
21 2.0000 -0.4195723 -11.4171
22 2.0000 -0.4150140 -11.2931
23 2.0000 -0.4079907 -11.1020 (HOMO)
24 0.0395180 1.0753 (LUMO)
25 0.0513958 1.3986
26 0.0606660 1.6508
27 0.1042374 2.8364
28 0.1142469 3.1088
... ... ...
46 0.3581152 9.7448
-------------------------------------------------------------
HL-Gap 0.4475087 Eh 12.1773 eV
Fermi-level -0.1842364 Eh -5.0133 eV
SCC (total) 0 d, 0 h, 0 min, 0.022 sec
SCC setup ... 0 min, 0.000 sec ( 0.836%)
Dispersion ... 0 min, 0.000 sec ( 0.822%)
classical contributions ... 0 min, 0.000 sec ( 0.306%)
integral evaluation ... 0 min, 0.004 sec ( 16.145%)
iterations ... 0 min, 0.008 sec ( 34.823%)
molecular gradient ... 0 min, 0.010 sec ( 46.270%)
printout ... 0 min, 0.000 sec ( 0.757%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.300625110612 Eh ::
:: gradient norm 0.003156696089 Eh/a0 ::
:: HOMO-LUMO gap 12.177332188715 eV ::
::.................................................::
:: SCC energy -24.654359728011 Eh ::
:: -> isotropic ES 0.003027973490 Eh ::
:: -> anisotropic ES 0.005973133734 Eh ::
:: -> anisotropic XC 0.013522639887 Eh ::
:: -> dispersion -0.016724130304 Eh ::
:: repulsion energy 0.353649214559 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.300625110612 Eh |
| GRADIENT NORM 0.003156696089 Eh/α |
| HOMO-LUMO GAP 12.177332188715 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:00.589
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.036 sec
* cpu-time: 0 d, 0 h, 0 min, 0.036 sec
* ratio c/w: 0.985 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.023 sec
* cpu-time: 0 d, 0 h, 0 min, 0.022 sec
* ratio c/w: 0.975 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.300625110610
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 22
Number of internal coordinates .... 152
Current Energy .... -24.300625111 Eh
Current gradient norm .... 0.003156696 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 .... 0.998072226
Lowest eigenvalues of augmented Hessian:
-0.000046364 0.007987686 0.011878199 0.013558429 0.030389386
Length of the computed step .... 0.062183004
The final length of the internal step .... 0.062183004
Converting the step to cartesian space:
Initial RMS(Int)= 0.0050437077
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0086300932 RMS(Int)= 0.0050405579
Iter 1: RMS(Cart)= 0.0000326254 RMS(Int)= 0.0000184461
Iter 2: RMS(Cart)= 0.0000002433 RMS(Int)= 0.0000001581
Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000012
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002218035 0.0000050000 NO
RMS gradient 0.0001773923 0.0001000000 NO
MAX gradient 0.0006093790 0.0003000000 NO
RMS step 0.0050437077 0.0020000000 NO
MAX step 0.0108650629 0.0040000000 NO
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.17
Max(Dihed) 0.62 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) 1.5254 0.000434 -0.0003 1.5251
2. B(C 2,C 1) 1.5299 0.000117 0.0001 1.5300
3. B(C 3,C 2) 1.5415 0.000198 0.0001 1.5416
4. B(C 4,C 3) 1.5310 0.000609 -0.0005 1.5305
5. B(C 5,C 4) 1.5254 0.000428 -0.0003 1.5251
6. B(C 6,C 5) 1.5299 0.000130 0.0001 1.5300
7. B(C 6,C 2) 1.5470 0.000235 0.0004 1.5474
8. B(C 7,C 6) 1.5415 0.000218 0.0001 1.5416
9. B(C 7,C 0) 1.5310 0.000602 -0.0005 1.5305
10. B(H 8,C 0) 1.0896 -0.000237 -0.0000 1.0896
11. B(H 9,C 0) 1.0894 -0.000312 0.0002 1.0896
12. B(H 10,C 1) 1.0912 -0.000336 0.0002 1.0914
13. B(H 11,C 1) 1.0891 -0.000364 0.0003 1.0894
14. B(H 12,C 2) 1.0912 -0.000320 0.0002 1.0915
15. B(H 13,C 3) 1.0906 -0.000256 -0.0000 1.0906
16. B(H 14,C 3) 1.0887 -0.000503 0.0005 1.0892
17. B(H 15,C 4) 1.0894 -0.000315 0.0002 1.0896
18. B(H 16,C 4) 1.0896 -0.000264 0.0000 1.0896
19. B(H 17,C 5) 1.0912 -0.000339 0.0002 1.0914
20. B(H 18,C 5) 1.0891 -0.000365 0.0003 1.0894
21. B(H 19,C 6) 1.0912 -0.000328 0.0003 1.0915
22. B(H 20,C 7) 1.0906 -0.000226 -0.0001 1.0906
23. B(H 21,C 7) 1.0887 -0.000531 0.0006 1.0892
24. A(C 1,C 0,H 9) 112.34 -0.000105 0.06 112.40
25. A(C 7,C 0,H 9) 112.14 0.000015 0.02 112.16
26. A(C 1,C 0,H 8) 110.08 0.000175 -0.07 110.01
27. A(H 8,C 0,H 9) 107.98 -0.000088 0.08 108.06
28. A(C 1,C 0,C 7) 103.69 0.000025 -0.13 103.56
29. A(C 7,C 0,H 8) 110.60 -0.000012 0.03 110.63
30. A(C 0,C 1,H 11) 112.58 -0.000120 0.13 112.71
31. A(C 2,C 1,H 11) 112.42 0.000102 -0.06 112.36
32. A(C 0,C 1,H 10) 109.85 0.000158 -0.07 109.78
33. A(C 2,C 1,H 10) 109.81 0.000134 -0.06 109.75
34. A(C 0,C 1,C 2) 104.10 -0.000111 -0.05 104.05
35. A(H 10,C 1,H 11) 108.04 -0.000147 0.10 108.13
36. A(C 1,C 2,H 12) 110.38 0.000013 0.04 110.42
37. A(C 1,C 2,C 6) 105.29 0.000113 -0.06 105.23
38. A(C 3,C 2,C 6) 106.00 0.000079 -0.06 105.94
39. A(C 3,C 2,H 12) 109.79 0.000025 0.06 109.84
40. A(C 1,C 2,C 3) 113.62 -0.000204 0.01 113.64
41. A(C 6,C 2,H 12) 111.63 -0.000022 -0.00 111.63
42. A(H 13,C 3,H 14) 107.54 -0.000195 0.14 107.68
43. A(C 4,C 3,H 14) 111.58 -0.000125 0.07 111.66
44. A(C 2,C 3,H 14) 111.81 0.000229 -0.17 111.64
45. A(C 2,C 3,H 13) 109.88 0.000033 0.03 109.92
46. A(C 2,C 3,C 4) 106.23 -0.000157 -0.01 106.21
47. A(C 4,C 3,H 13) 109.81 0.000226 -0.06 109.75
48. A(C 3,C 4,H 15) 112.13 0.000018 0.03 112.16
49. A(H 15,C 4,H 16) 107.98 -0.000096 0.08 108.06
50. A(C 5,C 4,H 16) 110.10 0.000191 -0.09 110.01
51. A(C 3,C 4,H 16) 110.61 -0.000011 0.02 110.63
52. A(C 5,C 4,H 15) 112.34 -0.000114 0.07 112.41
53. A(C 3,C 4,C 5) 103.67 0.000024 -0.12 103.55
54. A(C 4,C 5,C 6) 104.08 -0.000116 -0.05 104.04
55. A(H 17,C 5,H 18) 108.03 -0.000151 0.10 108.14
56. A(C 6,C 5,H 18) 112.42 0.000101 -0.06 112.36
57. A(C 4,C 5,H 18) 112.60 -0.000110 0.12 112.73
58. A(C 6,C 5,H 17) 109.81 0.000139 -0.06 109.75
59. A(C 4,C 5,H 17) 109.84 0.000153 -0.07 109.77
60. A(C 5,C 6,C 7) 113.61 -0.000204 0.02 113.63
61. A(C 5,C 6,H 19) 110.40 0.000014 0.03 110.43
62. A(C 2,C 6,H 19) 111.62 -0.000027 0.00 111.62
63. A(C 2,C 6,C 7) 106.00 0.000077 -0.06 105.95
64. A(C 2,C 6,C 5) 105.28 0.000112 -0.05 105.23
65. A(C 7,C 6,H 19) 109.79 0.000030 0.05 109.85
66. A(H 20,C 7,H 21) 107.53 -0.000202 0.14 107.67
67. A(C 0,C 7,C 6) 106.24 -0.000161 -0.02 106.22
68. A(C 6,C 7,H 21) 111.80 0.000232 -0.17 111.63
69. A(C 0,C 7,H 21) 111.56 -0.000131 0.08 111.64
70. A(C 6,C 7,H 20) 109.90 0.000045 0.02 109.93
71. A(C 0,C 7,H 20) 109.83 0.000229 -0.07 109.76
72. D(H 10,C 1,C 0,C 7) -78.71 -0.000112 0.55 -78.15
73. D(H 11,C 1,C 0,C 7) 160.85 0.000044 0.39 161.24
74. D(C 2,C 1,C 0,C 7) 38.82 0.000059 0.42 39.24
75. D(C 2,C 1,C 0,H 8) -79.51 -0.000024 0.49 -79.02
76. D(C 2,C 1,C 0,H 9) 160.12 0.000037 0.40 160.51
77. D(H 10,C 1,C 0,H 9) 42.59 -0.000134 0.53 43.12
78. D(H 11,C 1,C 0,H 8) 42.51 -0.000039 0.46 42.97
79. D(H 10,C 1,C 0,H 8) 162.96 -0.000195 0.62 163.58
80. D(H 11,C 1,C 0,H 9) -77.86 0.000022 0.37 -77.49
81. D(C 6,C 2,C 1,H 10) 84.69 0.000145 -0.36 84.33
82. D(C 3,C 2,C 1,H 11) -39.45 0.000179 -0.41 -39.86
83. D(C 3,C 2,C 1,C 0) 82.69 0.000017 -0.32 82.37
84. D(C 6,C 2,C 1,C 0) -32.87 -0.000043 -0.22 -33.09
85. D(C 6,C 2,C 1,H 11) -155.01 0.000118 -0.32 -155.32
86. D(C 3,C 2,C 1,H 10) -159.75 0.000205 -0.46 -160.21
87. D(H 12,C 2,C 1,H 10) -35.93 0.000097 -0.34 -36.27
88. D(H 12,C 2,C 1,H 11) 84.38 0.000071 -0.30 84.08
89. D(H 12,C 2,C 1,C 0) -153.49 -0.000090 -0.20 -153.69
90. D(H 14,C 3,C 2,C 6) 131.71 -0.000074 0.29 132.00
91. D(H 14,C 3,C 2,C 1) 16.57 -0.000153 0.38 16.96
92. D(H 13,C 3,C 2,H 12) 11.75 -0.000116 0.37 12.12
93. D(H 13,C 3,C 2,C 6) -108.96 -0.000150 0.37 -108.59
94. D(H 13,C 3,C 2,C 1) 135.90 -0.000229 0.47 136.37
95. D(C 4,C 3,C 2,C 6) 9.76 0.000046 0.31 10.07
96. D(C 4,C 3,C 2,H 12) 130.47 0.000080 0.31 130.78
97. D(H 14,C 3,C 2,H 12) -107.58 -0.000041 0.28 -107.29
98. D(C 4,C 3,C 2,C 1) -105.38 -0.000033 0.41 -104.97
99. D(C 5,C 4,C 3,C 2) -30.01 -0.000068 -0.44 -30.45
100. D(C 5,C 4,C 3,H 13) 88.76 0.000001 -0.44 88.32
101. D(C 5,C 4,C 3,H 14) -152.10 -0.000173 -0.26 -152.36
102. D(H 16,C 4,C 3,H 14) -34.11 0.000058 -0.42 -34.53
103. D(H 16,C 4,C 3,H 13) -153.24 0.000233 -0.60 -153.84
104. D(H 16,C 4,C 3,C 2) 87.98 0.000164 -0.60 87.38
105. D(H 15,C 4,C 3,H 14) 86.49 -0.000060 -0.28 86.20
106. D(H 15,C 4,C 3,H 13) -32.65 0.000115 -0.46 -33.11
107. D(H 15,C 4,C 3,C 2) -151.42 0.000046 -0.46 -151.88
108. D(H 18,C 5,C 4,H 16) 42.57 -0.000044 0.46 43.02
109. D(H 18,C 5,C 4,H 15) -77.81 0.000022 0.37 -77.44
110. D(H 18,C 5,C 4,C 3) 160.92 0.000047 0.37 161.29
111. D(H 17,C 5,C 4,H 16) 163.01 -0.000202 0.62 163.63
112. D(H 17,C 5,C 4,H 15) 42.64 -0.000136 0.53 43.17
113. D(H 17,C 5,C 4,C 3) -78.63 -0.000111 0.53 -78.10
114. D(C 6,C 5,C 4,C 3) 38.89 0.000060 0.40 39.29
115. D(C 6,C 5,C 4,H 16) -79.46 -0.000031 0.49 -78.98
116. D(C 6,C 5,C 4,H 15) 160.16 0.000035 0.40 160.56
117. D(H 19,C 6,C 5,H 17) -35.97 0.000094 -0.33 -36.31
118. D(H 19,C 6,C 5,C 4) -153.51 -0.000086 -0.20 -153.71
119. D(C 7,C 6,C 5,H 18) -39.50 0.000166 -0.39 -39.90
120. D(C 7,C 6,C 5,C 4) 82.65 0.000014 -0.30 82.35
121. D(C 2,C 6,C 5,H 18) -155.06 0.000108 -0.30 -155.36
122. D(C 2,C 6,C 5,H 17) 84.64 0.000137 -0.35 84.29
123. D(C 2,C 6,C 5,C 4) -32.90 -0.000044 -0.21 -33.11
124. D(H 19,C 6,C 2,H 12) 14.48 0.000023 -0.09 14.39
125. D(H 19,C 6,C 2,C 3) 133.99 0.000089 -0.06 133.93
126. D(H 19,C 6,C 2,C 1) -105.31 -0.000051 -0.10 -105.41
127. D(C 7,C 6,C 2,H 12) 134.00 0.000092 -0.07 133.93
128. D(C 7,C 6,C 2,C 3) -106.49 0.000159 -0.04 -106.53
129. D(C 7,C 6,C 5,H 17) -159.81 0.000194 -0.44 -160.25
130. D(C 7,C 6,C 2,C 1) 14.21 0.000019 -0.08 14.14
131. D(C 5,C 6,C 2,H 12) -105.32 -0.000049 -0.10 -105.41
132. D(C 5,C 6,C 2,C 3) 14.19 0.000018 -0.07 14.13
133. D(H 19,C 6,C 5,H 18) 84.34 0.000066 -0.29 84.05
134. D(C 5,C 6,C 2,C 1) 134.89 -0.000122 -0.11 134.79
135. D(H 21,C 7,C 6,H 19) -107.67 -0.000055 0.32 -107.36
136. D(H 21,C 7,C 6,C 5) 16.50 -0.000162 0.41 16.90
137. D(H 20,C 7,C 6,H 19) 11.65 -0.000130 0.40 12.05
138. D(H 20,C 7,C 6,C 5) 135.82 -0.000237 0.50 136.31
139. D(H 20,C 7,C 6,C 2) -109.06 -0.000160 0.41 -108.65
140. D(C 0,C 7,C 6,C 5) -105.42 -0.000033 0.42 -105.00
141. D(C 0,C 7,C 6,C 2) 9.70 0.000044 0.33 10.04
142. D(H 21,C 7,C 0,H 9) 86.57 -0.000062 -0.30 86.27
143. D(H 21,C 7,C 0,H 8) -34.03 0.000049 -0.43 -34.46
144. D(H 21,C 7,C 0,C 1) -152.00 -0.000164 -0.29 -152.29
145. D(C 0,C 7,C 6,H 19) 130.41 0.000074 0.33 130.74
146. D(H 20,C 7,C 0,H 9) -32.55 0.000123 -0.48 -33.04
147. D(H 20,C 7,C 0,H 8) -153.15 0.000234 -0.62 -153.77
148. D(H 20,C 7,C 0,C 1) 88.88 0.000021 -0.48 88.40
149. D(H 21,C 7,C 6,C 2) 131.62 -0.000085 0.32 131.94
150. D(C 6,C 7,C 0,H 9) -151.36 0.000040 -0.47 -151.83
151. D(C 6,C 7,C 0,H 8) 88.04 0.000151 -0.60 87.44
152. D(C 6,C 7,C 0,C 1) -29.94 -0.000062 -0.46 -30.40
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.683044 0.109671 0.842540
C -1.487918 -1.016665 -0.166983
C -0.088217 -0.769447 -0.733107
C 1.044132 -1.324679 0.153495
C 1.677508 -0.115054 0.844955
C 1.484328 1.013785 -0.162146
C 0.085421 0.768184 -0.730926
C -1.048036 1.321107 0.155745
H -1.159198 -0.124866 1.768748
H -2.733089 0.276104 1.081191
H -2.228551 -0.930780 -0.963992
H -1.585189 -2.004851 0.281233
H -0.006427 -1.182147 -1.740251
H 1.788442 -1.826774 -0.465552
H 0.670352 -2.050064 0.874996
H 2.727029 -0.281989 1.085508
H 1.151587 0.116998 1.770600
H 2.226192 0.929376 -0.958172
H 1.581191 2.000949 0.288380
H 0.004934 1.183520 -1.737080
H -1.791083 1.825917 -0.462620
H -0.674835 2.043756 0.880278
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.180492 0.207249 1.592169
1 C 6.0000 0 12.011 -2.811758 -1.921218 -0.315552
2 C 6.0000 0 12.011 -0.166705 -1.454045 -1.385371
3 C 6.0000 0 12.011 1.973124 -2.503281 0.290064
4 C 6.0000 0 12.011 3.170030 -0.217421 1.596733
5 C 6.0000 0 12.011 2.804973 1.915776 -0.306412
6 C 6.0000 0 12.011 0.161423 1.451657 -1.381250
7 C 6.0000 0 12.011 -1.980501 2.496531 0.294315
8 H 1.0000 0 1.008 -2.190567 -0.235963 3.342448
9 H 1.0000 0 1.008 -5.164789 0.521760 2.043156
10 H 1.0000 0 1.008 -4.211351 -1.758920 -1.821681
11 H 1.0000 0 1.008 -2.995572 -3.788619 0.531453
12 H 1.0000 0 1.008 -0.012145 -2.233934 -3.288598
13 H 1.0000 0 1.008 3.379665 -3.452103 -0.879766
14 H 1.0000 0 1.008 1.266782 -3.874059 1.653503
15 H 1.0000 0 1.008 5.153339 -0.532883 2.051313
16 H 1.0000 0 1.008 2.176185 0.221094 3.345950
17 H 1.0000 0 1.008 4.206893 1.756266 -1.810683
18 H 1.0000 0 1.008 2.988019 3.781246 0.544960
19 H 1.0000 0 1.008 0.009323 2.236529 -3.282606
20 H 1.0000 0 1.008 -3.384657 3.450483 -0.874225
21 H 1.0000 0 1.008 -1.275254 3.862140 1.663485
-----------------------------------------------------------
| ===================== |
| 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 2022/07/20 at 10:52:00.703
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.74729123045172
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.6540796 -0.246541E+02 0.226E-02 12.18 0.0 T
2 -24.6540797 -0.953014E-07 0.134E-02 12.18 1.6 T
3 -24.6540797 0.507740E-09 0.119E-03 12.18 17.9 T
4 -24.6540797 -0.195129E-07 0.408E-04 12.18 52.2 T
5 -24.6540797 -0.218265E-09 0.923E-05 12.18 231.0 T
*** convergence criteria satisfied after 5 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6384597 -17.3734
... ... ... ...
17 2.0000 -0.4407735 -11.9941
18 2.0000 -0.4297046 -11.6929
19 2.0000 -0.4270624 -11.6210
20 2.0000 -0.4224742 -11.4961
21 2.0000 -0.4196085 -11.4181
22 2.0000 -0.4152110 -11.2985
23 2.0000 -0.4080611 -11.1039 (HOMO)
24 0.0395512 1.0762 (LUMO)
25 0.0511671 1.3923
26 0.0611952 1.6652
27 0.1039409 2.8284
28 0.1142742 3.1096
... ... ...
46 0.3580815 9.7439
-------------------------------------------------------------
HL-Gap 0.4476123 Eh 12.1802 eV
Fermi-level -0.1842549 Eh -5.0138 eV
SCC (total) 0 d, 0 h, 0 min, 0.022 sec
SCC setup ... 0 min, 0.000 sec ( 0.901%)
Dispersion ... 0 min, 0.000 sec ( 0.898%)
classical contributions ... 0 min, 0.000 sec ( 0.337%)
integral evaluation ... 0 min, 0.004 sec ( 17.102%)
iterations ... 0 min, 0.007 sec ( 31.886%)
molecular gradient ... 0 min, 0.010 sec ( 47.804%)
printout ... 0 min, 0.000 sec ( 1.018%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.300658534303 Eh ::
:: gradient norm 0.002375951206 Eh/a0 ::
:: HOMO-LUMO gap 12.180150127500 eV ::
::.................................................::
:: SCC energy -24.654079723102 Eh ::
:: -> isotropic ES 0.003027164547 Eh ::
:: -> anisotropic ES 0.005960974459 Eh ::
:: -> anisotropic XC 0.013539721725 Eh ::
:: -> dispersion -0.016736329804 Eh ::
:: repulsion energy 0.353336033641 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.300658534303 Eh |
| GRADIENT NORM 0.002375951206 Eh/α |
| HOMO-LUMO GAP 12.180150127500 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:00.740
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.037 sec
* cpu-time: 0 d, 0 h, 0 min, 0.036 sec
* ratio c/w: 0.984 speedup
SCF:
* 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: 0.977 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.300658534300
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 22
Number of internal coordinates .... 152
Current Energy .... -24.300658534 Eh
Current gradient norm .... 0.002375951 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 .... 0.997981064
Lowest eigenvalues of augmented Hessian:
-0.000032000 0.005055029 0.012132475 0.013559022 0.030388847
Length of the computed step .... 0.063640660
The final length of the internal step .... 0.063640660
Converting the step to cartesian space:
Initial RMS(Int)= 0.0051619391
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0073889616 RMS(Int)= 0.0051592765
Iter 1: RMS(Cart)= 0.0000245340 RMS(Int)= 0.0000145627
Iter 2: RMS(Cart)= 0.0000001640 RMS(Int)= 0.0000001271
Iter 3: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000008
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000334237 0.0000050000 NO
RMS gradient 0.0001165213 0.0001000000 NO
MAX gradient 0.0004043704 0.0003000000 NO
RMS step 0.0051619391 0.0020000000 NO
MAX step 0.0117374549 0.0040000000 NO
........................................................
Max(Bonds) 0.0009 Max(Angles) 0.16
Max(Dihed) 0.67 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) 1.5251 0.000327 -0.0007 1.5244
2. B(C 2,C 1) 1.5300 0.000124 -0.0001 1.5298
3. B(C 3,C 2) 1.5416 0.000154 -0.0002 1.5415
4. B(C 4,C 3) 1.5305 0.000404 -0.0009 1.5296
5. B(C 5,C 4) 1.5251 0.000328 -0.0007 1.5244
6. B(C 6,C 5) 1.5300 0.000125 -0.0001 1.5298
7. B(C 6,C 2) 1.5474 0.000110 0.0003 1.5477
8. B(C 7,C 6) 1.5416 0.000165 -0.0002 1.5415
9. B(C 7,C 0) 1.5305 0.000401 -0.0009 1.5296
10. B(H 8,C 0) 1.0896 -0.000192 0.0003 1.0899
11. B(H 9,C 0) 1.0896 -0.000132 0.0003 1.0899
12. B(H 10,C 1) 1.0914 -0.000227 0.0005 1.0918
13. B(H 11,C 1) 1.0894 -0.000134 0.0003 1.0897
14. B(H 12,C 2) 1.0915 -0.000166 0.0004 1.0919
15. B(H 13,C 3) 1.0906 -0.000212 0.0003 1.0909
16. B(H 14,C 3) 1.0892 -0.000184 0.0005 1.0897
17. B(H 15,C 4) 1.0896 -0.000137 0.0003 1.0899
18. B(H 16,C 4) 1.0896 -0.000199 0.0003 1.0899
19. B(H 17,C 5) 1.0914 -0.000227 0.0005 1.0918
20. B(H 18,C 5) 1.0894 -0.000136 0.0003 1.0897
21. B(H 19,C 6) 1.0915 -0.000169 0.0004 1.0919
22. B(H 20,C 7) 1.0906 -0.000202 0.0003 1.0909
23. B(H 21,C 7) 1.0892 -0.000193 0.0005 1.0897
24. A(C 1,C 0,H 9) 112.40 -0.000055 0.07 112.47
25. A(C 7,C 0,H 9) 112.16 0.000003 0.03 112.19
26. A(C 1,C 0,H 8) 110.01 0.000080 -0.07 109.94
27. A(H 8,C 0,H 9) 108.06 -0.000024 0.05 108.11
28. A(C 1,C 0,C 7) 103.56 -0.000002 -0.11 103.45
29. A(C 7,C 0,H 8) 110.63 0.000002 0.02 110.65
30. A(C 0,C 1,H 11) 112.71 -0.000049 0.16 112.87
31. A(C 2,C 1,H 11) 112.36 -0.000019 0.03 112.39
32. A(C 0,C 1,H 10) 109.78 0.000122 -0.13 109.65
33. A(C 2,C 1,H 10) 109.75 0.000151 -0.13 109.61
34. A(C 0,C 1,C 2) 104.04 -0.000123 -0.01 104.03
35. A(H 10,C 1,H 11) 108.13 -0.000071 0.07 108.21
36. A(C 1,C 2,H 12) 110.42 0.000052 -0.01 110.41
37. A(C 1,C 2,C 6) 105.23 0.000098 -0.06 105.17
38. A(C 3,C 2,C 6) 105.94 0.000039 -0.05 105.89
39. A(C 3,C 2,H 12) 109.84 0.000080 -0.00 109.84
40. A(C 1,C 2,C 3) 113.64 -0.000202 0.08 113.72
41. A(C 6,C 2,H 12) 111.63 -0.000073 0.03 111.66
42. A(H 13,C 3,H 14) 107.67 -0.000075 0.10 107.77
43. A(C 4,C 3,H 14) 111.66 -0.000065 0.13 111.79
44. A(C 2,C 3,H 14) 111.64 -0.000014 -0.04 111.60
45. A(C 2,C 3,H 13) 109.92 0.000125 -0.07 109.84
46. A(C 2,C 3,C 4) 106.21 -0.000107 0.00 106.21
47. A(C 4,C 3,H 13) 109.75 0.000146 -0.14 109.61
48. A(C 3,C 4,H 15) 112.16 0.000007 0.03 112.20
49. A(H 15,C 4,H 16) 108.06 -0.000027 0.06 108.12
50. A(C 5,C 4,H 16) 110.01 0.000081 -0.08 109.93
51. A(C 3,C 4,H 16) 110.63 -0.000000 0.01 110.64
52. A(C 5,C 4,H 15) 112.41 -0.000054 0.07 112.48
53. A(C 3,C 4,C 5) 103.55 -0.000003 -0.10 103.45
54. A(C 4,C 5,C 6) 104.03 -0.000124 -0.01 104.03
55. A(H 17,C 5,H 18) 108.14 -0.000070 0.07 108.21
56. A(C 6,C 5,H 18) 112.36 -0.000022 0.03 112.39
57. A(C 4,C 5,H 18) 112.73 -0.000041 0.15 112.88
58. A(C 6,C 5,H 17) 109.75 0.000155 -0.14 109.62
59. A(C 4,C 5,H 17) 109.77 0.000115 -0.12 109.65
60. A(C 5,C 6,C 7) 113.63 -0.000201 0.08 113.72
61. A(C 5,C 6,H 19) 110.43 0.000053 -0.02 110.41
62. A(C 2,C 6,H 19) 111.63 -0.000075 0.04 111.66
63. A(C 2,C 6,C 7) 105.94 0.000038 -0.05 105.90
64. A(C 2,C 6,C 5) 105.23 0.000098 -0.05 105.17
65. A(C 7,C 6,H 19) 109.85 0.000082 -0.01 109.84
66. A(H 20,C 7,H 21) 107.67 -0.000078 0.11 107.77
67. A(C 0,C 7,C 6) 106.22 -0.000109 -0.00 106.21
68. A(C 6,C 7,H 21) 111.63 -0.000012 -0.03 111.60
69. A(C 0,C 7,H 21) 111.64 -0.000072 0.15 111.79
70. A(C 6,C 7,H 20) 109.93 0.000129 -0.08 109.85
71. A(C 0,C 7,H 20) 109.76 0.000152 -0.15 109.62
72. D(H 10,C 1,C 0,C 7) -78.15 -0.000061 0.52 -77.64
73. D(H 11,C 1,C 0,C 7) 161.24 -0.000024 0.41 161.65
74. D(C 2,C 1,C 0,C 7) 39.24 0.000105 0.29 39.53
75. D(C 2,C 1,C 0,H 8) -79.02 0.000067 0.36 -78.66
76. D(C 2,C 1,C 0,H 9) 160.51 0.000079 0.30 160.81
77. D(H 10,C 1,C 0,H 9) 43.12 -0.000088 0.52 43.64
78. D(H 11,C 1,C 0,H 8) 42.97 -0.000063 0.48 43.45
79. D(H 10,C 1,C 0,H 8) 163.58 -0.000100 0.58 164.16
80. D(H 11,C 1,C 0,H 9) -77.49 -0.000051 0.41 -77.08
81. D(C 6,C 2,C 1,H 10) 84.33 0.000076 -0.33 84.00
82. D(C 3,C 2,C 1,H 11) -39.86 0.000083 -0.36 -40.22
83. D(C 3,C 2,C 1,C 0) 82.37 -0.000066 -0.16 82.21
84. D(C 6,C 2,C 1,C 0) -33.09 -0.000071 -0.11 -33.20
85. D(C 6,C 2,C 1,H 11) -155.32 0.000078 -0.31 -155.63
86. D(C 3,C 2,C 1,H 10) -160.21 0.000081 -0.38 -160.59
87. D(H 12,C 2,C 1,H 10) -36.27 0.000077 -0.33 -36.60
88. D(H 12,C 2,C 1,H 11) 84.08 0.000079 -0.31 83.77
89. D(H 12,C 2,C 1,C 0) -153.69 -0.000070 -0.11 -153.80
90. D(H 14,C 3,C 2,C 6) 132.00 -0.000072 0.44 132.44
91. D(H 14,C 3,C 2,C 1) 16.96 -0.000110 0.49 17.45
92. D(H 13,C 3,C 2,H 12) 12.12 -0.000113 0.50 12.62
93. D(H 13,C 3,C 2,C 6) -108.59 -0.000092 0.49 -108.10
94. D(H 13,C 3,C 2,C 1) 136.37 -0.000130 0.55 136.92
95. D(C 4,C 3,C 2,C 6) 10.07 0.000086 0.29 10.36
96. D(C 4,C 3,C 2,H 12) 130.78 0.000065 0.30 131.08
97. D(H 14,C 3,C 2,H 12) -107.30 -0.000092 0.45 -106.84
98. D(C 4,C 3,C 2,C 1) -104.97 0.000048 0.34 -104.62
99. D(C 5,C 4,C 3,C 2) -30.45 -0.000128 -0.34 -30.79
100. D(C 5,C 4,C 3,H 13) 88.32 0.000036 -0.50 87.82
101. D(C 5,C 4,C 3,H 14) -152.36 -0.000002 -0.38 -152.74
102. D(H 16,C 4,C 3,H 14) -34.53 0.000090 -0.52 -35.05
103. D(H 16,C 4,C 3,H 13) -153.85 0.000129 -0.65 -154.49
104. D(H 16,C 4,C 3,C 2) 87.38 -0.000035 -0.49 86.90
105. D(H 15,C 4,C 3,H 14) 86.20 0.000061 -0.42 85.79
106. D(H 15,C 4,C 3,H 13) -33.11 0.000099 -0.54 -33.65
107. D(H 15,C 4,C 3,C 2) -151.88 -0.000065 -0.38 -152.26
108. D(H 18,C 5,C 4,H 16) 43.02 -0.000064 0.46 43.49
109. D(H 18,C 5,C 4,H 15) -77.44 -0.000050 0.40 -77.05
110. D(H 18,C 5,C 4,C 3) 161.29 -0.000028 0.38 161.67
111. D(H 17,C 5,C 4,H 16) 163.63 -0.000101 0.57 164.21
112. D(H 17,C 5,C 4,H 15) 43.17 -0.000087 0.51 43.67
113. D(H 17,C 5,C 4,C 3) -78.10 -0.000064 0.49 -77.61
114. D(C 6,C 5,C 4,C 3) 39.28 0.000102 0.27 39.56
115. D(C 6,C 5,C 4,H 16) -78.98 0.000066 0.35 -78.62
116. D(C 6,C 5,C 4,H 15) 160.56 0.000080 0.29 160.84
117. D(H 19,C 6,C 5,H 17) -36.31 0.000073 -0.31 -36.62
118. D(H 19,C 6,C 5,C 4) -153.71 -0.000066 -0.10 -153.81
119. D(C 7,C 6,C 5,H 18) -39.90 0.000075 -0.34 -40.24
120. D(C 7,C 6,C 5,C 4) 82.34 -0.000067 -0.14 82.20
121. D(C 2,C 6,C 5,H 18) -155.36 0.000072 -0.29 -155.65
122. D(C 2,C 6,C 5,H 17) 84.29 0.000069 -0.31 83.98
123. D(C 2,C 6,C 5,C 4) -33.11 -0.000070 -0.10 -33.21
124. D(H 19,C 6,C 2,H 12) 14.39 0.000012 -0.14 14.25
125. D(H 19,C 6,C 2,C 3) 133.93 0.000092 -0.16 133.77
126. D(H 19,C 6,C 2,C 1) -105.41 -0.000072 -0.12 -105.52
127. D(C 7,C 6,C 2,H 12) 133.93 0.000093 -0.16 133.77
128. D(C 7,C 6,C 2,C 3) -106.53 0.000173 -0.17 -106.70
129. D(C 7,C 6,C 5,H 17) -160.25 0.000072 -0.36 -160.61
130. D(C 7,C 6,C 2,C 1) 14.14 0.000009 -0.13 14.00
131. D(C 5,C 6,C 2,H 12) -105.41 -0.000071 -0.11 -105.53
132. D(C 5,C 6,C 2,C 3) 14.13 0.000010 -0.13 14.00
133. D(H 19,C 6,C 5,H 18) 84.05 0.000076 -0.30 83.75
134. D(C 5,C 6,C 2,C 1) 134.79 -0.000155 -0.09 134.70
135. D(H 21,C 7,C 6,H 19) -107.36 -0.000101 0.49 -106.87
136. D(H 21,C 7,C 6,C 5) 16.90 -0.000116 0.52 17.43
137. D(H 20,C 7,C 6,H 19) 12.05 -0.000122 0.54 12.59
138. D(H 20,C 7,C 6,C 5) 136.32 -0.000136 0.58 136.89
139. D(H 20,C 7,C 6,C 2) -108.65 -0.000099 0.53 -108.12
140. D(C 0,C 7,C 6,C 5) -105.00 0.000050 0.36 -104.64
141. D(C 0,C 7,C 6,C 2) 10.04 0.000088 0.31 10.34
142. D(H 21,C 7,C 0,H 9) 86.27 0.000063 -0.44 85.83
143. D(H 21,C 7,C 0,H 8) -34.46 0.000091 -0.54 -35.00
144. D(H 21,C 7,C 0,C 1) -152.29 -0.000002 -0.41 -152.71
145. D(C 0,C 7,C 6,H 19) 130.74 0.000064 0.32 131.06
146. D(H 20,C 7,C 0,H 9) -33.04 0.000107 -0.57 -33.61
147. D(H 20,C 7,C 0,H 8) -153.77 0.000134 -0.67 -154.44
148. D(H 20,C 7,C 0,C 1) 88.40 0.000041 -0.54 87.86
149. D(H 21,C 7,C 6,C 2) 131.94 -0.000078 0.47 132.41
150. D(C 6,C 7,C 0,H 9) -151.83 -0.000064 -0.39 -152.22
151. D(C 6,C 7,C 0,H 8) 87.44 -0.000037 -0.50 86.94
152. D(C 6,C 7,C 0,C 1) -30.40 -0.000130 -0.37 -30.76
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.679506 0.109965 0.845350
C -1.487907 -1.014891 -0.165490
C -0.088461 -0.769531 -0.732743
C 1.045298 -1.324031 0.152235
C 1.674171 -0.115440 0.847637
C 1.484310 1.012056 -0.160594
C 0.085683 0.768292 -0.730515
C -1.049284 1.320426 0.154403
H -1.149225 -0.125125 1.768088
H -2.728516 0.275701 1.090181
H -2.228031 -0.922067 -0.962812
H -1.588094 -2.005009 0.278512
H -0.008091 -1.182838 -1.740143
H 1.792681 -1.818304 -0.469956
H 0.673286 -2.055248 0.869460
H 2.722660 -0.281771 1.094218
H 1.141890 0.117227 1.769860
H 2.225618 0.921062 -0.957034
H 1.583975 2.001035 0.286042
H 0.006702 1.184357 -1.736891
H -1.795546 1.816846 -0.467384
H -0.678084 2.049339 0.874415
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.173807 0.207803 1.597480
1 C 6.0000 0 12.011 -2.811737 -1.917866 -0.312730
2 C 6.0000 0 12.011 -0.167166 -1.454202 -1.384683
3 C 6.0000 0 12.011 1.975326 -2.502056 0.287682
4 C 6.0000 0 12.011 3.163725 -0.218150 1.601802
5 C 6.0000 0 12.011 2.804939 1.912509 -0.303478
6 C 6.0000 0 12.011 0.161917 1.451861 -1.380472
7 C 6.0000 0 12.011 -1.982859 2.495244 0.291779
8 H 1.0000 0 1.008 -2.171721 -0.236452 3.341202
9 H 1.0000 0 1.008 -5.156147 0.520999 2.060143
10 H 1.0000 0 1.008 -4.210369 -1.742454 -1.819450
11 H 1.0000 0 1.008 -3.001063 -3.788918 0.526310
12 H 1.0000 0 1.008 -0.015289 -2.235239 -3.288394
13 H 1.0000 0 1.008 3.387677 -3.436097 -0.888088
14 H 1.0000 0 1.008 1.272326 -3.883857 1.643041
15 H 1.0000 0 1.008 5.145082 -0.532469 2.067772
16 H 1.0000 0 1.008 2.157860 0.221526 3.344551
17 H 1.0000 0 1.008 4.205809 1.740555 -1.808531
18 H 1.0000 0 1.008 2.993278 3.781407 0.540541
19 H 1.0000 0 1.008 0.012665 2.238111 -3.282248
20 H 1.0000 0 1.008 -3.393091 3.433342 -0.883228
21 H 1.0000 0 1.008 -1.281392 3.872690 1.652405
-----------------------------------------------------------
| ===================== |
| 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 2022/07/20 at 10:52:00.860
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.73685302219153
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.6537738 -0.246538E+02 0.203E-02 12.19 0.0 T
2 -24.6537739 -0.100095E-06 0.121E-02 12.19 1.8 T
3 -24.6537739 -0.228630E-08 0.980E-04 12.19 21.8 T
4 -24.6537739 -0.110728E-07 0.342E-04 12.19 62.4 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6385953 -17.3771
... ... ... ...
17 2.0000 -0.4408468 -11.9961
18 2.0000 -0.4297303 -11.6936
19 2.0000 -0.4269914 -11.6190
20 2.0000 -0.4224098 -11.4944
21 2.0000 -0.4195990 -11.4179
22 2.0000 -0.4153101 -11.3012
23 2.0000 -0.4080606 -11.1039 (HOMO)
24 0.0398303 1.0838 (LUMO)
25 0.0510820 1.3900
26 0.0617675 1.6808
27 0.1034595 2.8153
28 0.1144367 3.1140
... ... ...
46 0.3576249 9.7315
-------------------------------------------------------------
HL-Gap 0.4478909 Eh 12.1877 eV
Fermi-level -0.1841151 Eh -5.0100 eV
SCC (total) 0 d, 0 h, 0 min, 0.011 sec
SCC setup ... 0 min, 0.000 sec ( 1.517%)
Dispersion ... 0 min, 0.000 sec ( 1.413%)
classical contributions ... 0 min, 0.000 sec ( 0.381%)
integral evaluation ... 0 min, 0.002 sec ( 19.503%)
iterations ... 0 min, 0.004 sec ( 33.618%)
molecular gradient ... 0 min, 0.005 sec ( 42.604%)
printout ... 0 min, 0.000 sec ( 0.910%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.300678425297 Eh ::
:: gradient norm 0.001259964142 Eh/a0 ::
:: HOMO-LUMO gap 12.187732195288 eV ::
::.................................................::
:: SCC energy -24.653773915075 Eh ::
:: -> isotropic ES 0.003019446916 Eh ::
:: -> anisotropic ES 0.005946765300 Eh ::
:: -> anisotropic XC 0.013554138360 Eh ::
:: -> dispersion -0.016744060088 Eh ::
:: repulsion energy 0.353010489354 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.300678425297 Eh |
| GRADIENT NORM 0.001259964142 Eh/α |
| HOMO-LUMO GAP 12.187732195288 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:00.882
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.021 sec
* cpu-time: 0 d, 0 h, 0 min, 0.021 sec
* ratio c/w: 0.976 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: 0.955 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.300678425300
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 22
Number of internal coordinates .... 152
Current Energy .... -24.300678425 Eh
Current gradient norm .... 0.001259964 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 .... 0.999575039
Lowest eigenvalues of augmented Hessian:
-0.000007787 0.004124089 0.012501204 0.013559318 0.030388758
Length of the computed step .... 0.029162733
The final length of the internal step .... 0.029162733
Converting the step to cartesian space:
Initial RMS(Int)= 0.0023654100
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0036185008 RMS(Int)= 0.0023652237
Iter 1: RMS(Cart)= 0.0000073617 RMS(Int)= 0.0000044627
Iter 2: RMS(Cart)= 0.0000000324 RMS(Int)= 0.0000000251
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000198910 0.0000050000 NO
RMS gradient 0.0000537914 0.0001000000 YES
MAX gradient 0.0001376788 0.0003000000 YES
RMS step 0.0023654100 0.0020000000 NO
MAX step 0.0057342618 0.0040000000 NO
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.08
Max(Dihed) 0.33 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) 1.5244 0.000014 -0.0002 1.5242
2. B(C 2,C 1) 1.5298 0.000024 -0.0000 1.5298
3. B(C 3,C 2) 1.5414 0.000009 -0.0001 1.5413
4. B(C 4,C 3) 1.5296 -0.000007 -0.0003 1.5293
5. B(C 5,C 4) 1.5244 0.000018 -0.0002 1.5242
6. B(C 6,C 5) 1.5298 0.000018 -0.0000 1.5298
7. B(C 6,C 2) 1.5477 -0.000026 0.0001 1.5477
8. B(C 7,C 6) 1.5415 0.000007 -0.0001 1.5413
9. B(C 7,C 0) 1.5296 -0.000005 -0.0003 1.5294
10. B(H 8,C 0) 1.0899 -0.000032 0.0002 1.0901
11. B(H 9,C 0) 1.0899 0.000061 -0.0000 1.0899
12. B(H 10,C 1) 1.0918 -0.000021 0.0002 1.0920
13. B(H 11,C 1) 1.0897 0.000099 -0.0001 1.0897
14. B(H 12,C 2) 1.0919 0.000042 0.0000 1.0919
15. B(H 13,C 3) 1.0909 -0.000052 0.0002 1.0911
16. B(H 14,C 3) 1.0897 0.000130 -0.0001 1.0897
17. B(H 15,C 4) 1.0899 0.000058 -0.0000 1.0899
18. B(H 16,C 4) 1.0899 -0.000024 0.0001 1.0901
19. B(H 17,C 5) 1.0918 -0.000019 0.0002 1.0920
20. B(H 18,C 5) 1.0897 0.000098 -0.0001 1.0897
21. B(H 19,C 6) 1.0919 0.000043 0.0000 1.0919
22. B(H 20,C 7) 1.0909 -0.000061 0.0002 1.0911
23. B(H 21,C 7) 1.0897 0.000138 -0.0001 1.0897
24. A(C 1,C 0,H 9) 112.47 -0.000011 0.02 112.49
25. A(C 7,C 0,H 9) 112.19 -0.000013 0.01 112.20
26. A(C 1,C 0,H 8) 109.94 -0.000025 -0.01 109.93
27. A(H 8,C 0,H 9) 108.11 0.000041 -0.01 108.11
28. A(C 1,C 0,C 7) 103.45 0.000010 -0.03 103.42
29. A(C 7,C 0,H 8) 110.65 -0.000005 0.01 110.66
30. A(C 0,C 1,H 11) 112.87 0.000019 0.06 112.93
31. A(C 2,C 1,H 11) 112.39 -0.000073 0.05 112.44
32. A(C 0,C 1,H 10) 109.65 0.000023 -0.06 109.59
33. A(C 2,C 1,H 10) 109.61 0.000083 -0.08 109.54
34. A(C 0,C 1,C 2) 104.03 -0.000061 0.02 104.05
35. A(H 10,C 1,H 11) 108.21 0.000012 0.00 108.21
36. A(C 1,C 2,H 12) 110.41 0.000045 -0.03 110.38
37. A(C 1,C 2,C 6) 105.17 0.000026 -0.01 105.16
38. A(C 3,C 2,C 6) 105.89 -0.000012 -0.01 105.89
39. A(C 3,C 2,H 12) 109.84 0.000060 -0.03 109.81
40. A(C 1,C 2,C 3) 113.72 -0.000069 0.04 113.76
41. A(C 6,C 2,H 12) 111.67 -0.000059 0.04 111.70
42. A(H 13,C 3,H 14) 107.77 0.000032 0.00 107.78
43. A(C 4,C 3,H 14) 111.80 -0.000002 0.08 111.87
44. A(C 2,C 3,H 14) 111.60 -0.000129 0.06 111.67
45. A(C 2,C 3,H 13) 109.84 0.000106 -0.08 109.77
46. A(C 2,C 3,C 4) 106.21 -0.000020 0.00 106.21
47. A(C 4,C 3,H 13) 109.61 0.000017 -0.07 109.54
48. A(C 3,C 4,H 15) 112.20 -0.000012 0.01 112.21
49. A(H 15,C 4,H 16) 108.12 0.000042 -0.01 108.11
50. A(C 5,C 4,H 16) 109.93 -0.000033 -0.01 109.93
51. A(C 3,C 4,H 16) 110.64 -0.000007 0.01 110.65
52. A(C 5,C 4,H 15) 112.48 -0.000003 0.02 112.50
53. A(C 3,C 4,C 5) 103.44 0.000009 -0.03 103.42
54. A(C 4,C 5,C 6) 104.03 -0.000058 0.02 104.05
55. A(H 17,C 5,H 18) 108.21 0.000014 0.00 108.21
56. A(C 6,C 5,H 18) 112.39 -0.000076 0.05 112.44
57. A(C 4,C 5,H 18) 112.88 0.000021 0.06 112.93
58. A(C 6,C 5,H 17) 109.61 0.000084 -0.08 109.54
59. A(C 4,C 5,H 17) 109.65 0.000018 -0.06 109.59
60. A(C 5,C 6,C 7) 113.72 -0.000068 0.04 113.76
61. A(C 5,C 6,H 19) 110.41 0.000045 -0.03 110.38
62. A(C 2,C 6,H 19) 111.66 -0.000059 0.04 111.71
63. A(C 2,C 6,C 7) 105.90 -0.000012 -0.01 105.89
64. A(C 2,C 6,C 5) 105.17 0.000026 -0.01 105.16
65. A(C 7,C 6,H 19) 109.84 0.000059 -0.03 109.81
66. A(H 20,C 7,H 21) 107.77 0.000032 0.00 107.78
67. A(C 0,C 7,C 6) 106.21 -0.000021 0.00 106.21
68. A(C 6,C 7,H 21) 111.60 -0.000128 0.07 111.66
69. A(C 0,C 7,H 21) 111.79 -0.000005 0.08 111.87
70. A(C 6,C 7,H 20) 109.85 0.000104 -0.08 109.77
71. A(C 0,C 7,H 20) 109.62 0.000022 -0.08 109.54
72. D(H 10,C 1,C 0,C 7) -77.64 -0.000010 0.16 -77.48
73. D(H 11,C 1,C 0,C 7) 161.65 -0.000053 0.15 161.80
74. D(C 2,C 1,C 0,C 7) 39.53 0.000065 0.05 39.58
75. D(C 2,C 1,C 0,H 8) -78.66 0.000077 0.06 -78.60
76. D(C 2,C 1,C 0,H 9) 160.81 0.000049 0.06 160.87
77. D(H 10,C 1,C 0,H 9) 43.64 -0.000025 0.17 43.80
78. D(H 11,C 1,C 0,H 8) 43.45 -0.000041 0.17 43.62
79. D(H 10,C 1,C 0,H 8) 164.16 0.000002 0.17 164.33
80. D(H 11,C 1,C 0,H 9) -77.08 -0.000069 0.16 -76.91
81. D(C 6,C 2,C 1,H 10) 84.00 -0.000006 -0.05 83.96
82. D(C 3,C 2,C 1,H 11) -40.22 -0.000014 -0.05 -40.28
83. D(C 3,C 2,C 1,C 0) 82.21 -0.000072 0.06 82.27
84. D(C 6,C 2,C 1,C 0) -33.20 -0.000039 0.05 -33.15
85. D(C 6,C 2,C 1,H 11) -155.63 0.000019 -0.06 -155.69
86. D(C 3,C 2,C 1,H 10) -160.59 -0.000039 -0.04 -160.63
87. D(H 12,C 2,C 1,H 10) -36.60 0.000025 -0.07 -36.67
88. D(H 12,C 2,C 1,H 11) 83.77 0.000049 -0.09 83.68
89. D(H 12,C 2,C 1,C 0) -153.80 -0.000008 0.02 -153.77
90. D(H 14,C 3,C 2,C 6) 132.44 -0.000051 0.29 132.72
91. D(H 14,C 3,C 2,C 1) 17.45 -0.000040 0.28 17.73
92. D(H 13,C 3,C 2,H 12) 12.62 -0.000067 0.31 12.93
93. D(H 13,C 3,C 2,C 6) -108.10 -0.000023 0.28 -107.82
94. D(H 13,C 3,C 2,C 1) 136.92 -0.000012 0.27 137.19
95. D(C 4,C 3,C 2,C 6) 10.36 0.000041 0.15 10.51
96. D(C 4,C 3,C 2,H 12) 131.08 -0.000003 0.18 131.26
97. D(H 14,C 3,C 2,H 12) -106.85 -0.000095 0.31 -106.53
98. D(C 4,C 3,C 2,C 1) -104.62 0.000052 0.15 -104.48
99. D(C 5,C 4,C 3,C 2) -30.79 -0.000076 -0.12 -30.90
100. D(C 5,C 4,C 3,H 13) 87.82 0.000047 -0.25 87.58
101. D(C 5,C 4,C 3,H 14) -152.74 0.000097 -0.24 -152.98
102. D(H 16,C 4,C 3,H 14) -35.05 0.000061 -0.26 -35.31
103. D(H 16,C 4,C 3,H 13) -154.49 0.000011 -0.27 -154.76
104. D(H 16,C 4,C 3,C 2) 86.90 -0.000112 -0.14 86.76
105. D(H 15,C 4,C 3,H 14) 85.79 0.000102 -0.26 85.53
106. D(H 15,C 4,C 3,H 13) -33.65 0.000052 -0.26 -33.91
107. D(H 15,C 4,C 3,C 2) -152.26 -0.000071 -0.13 -152.39
108. D(H 18,C 5,C 4,H 16) 43.49 -0.000038 0.15 43.64
109. D(H 18,C 5,C 4,H 15) -77.04 -0.000067 0.15 -76.89
110. D(H 18,C 5,C 4,C 3) 161.67 -0.000057 0.15 161.82
111. D(H 17,C 5,C 4,H 16) 164.21 0.000006 0.15 164.36
112. D(H 17,C 5,C 4,H 15) 43.67 -0.000023 0.15 43.83
113. D(H 17,C 5,C 4,C 3) -77.61 -0.000013 0.15 -77.47
114. D(C 6,C 5,C 4,C 3) 39.56 0.000062 0.04 39.60
115. D(C 6,C 5,C 4,H 16) -78.62 0.000081 0.05 -78.58
116. D(C 6,C 5,C 4,H 15) 160.84 0.000052 0.05 160.89
117. D(H 19,C 6,C 5,H 17) -36.62 0.000022 -0.06 -36.68
118. D(H 19,C 6,C 5,C 4) -153.81 -0.000007 0.03 -153.78
119. D(C 7,C 6,C 5,H 18) -40.24 -0.000015 -0.05 -40.28
120. D(C 7,C 6,C 5,C 4) 82.20 -0.000070 0.06 82.26
121. D(C 2,C 6,C 5,H 18) -155.65 0.000018 -0.06 -155.70
122. D(C 2,C 6,C 5,H 17) 83.98 -0.000009 -0.04 83.94
123. D(C 2,C 6,C 5,C 4) -33.21 -0.000037 0.05 -33.16
124. D(H 19,C 6,C 2,H 12) 14.25 0.000011 -0.13 14.11
125. D(H 19,C 6,C 2,C 3) 133.77 0.000045 -0.15 133.62
126. D(H 19,C 6,C 2,C 1) -105.52 -0.000027 -0.11 -105.64
127. D(C 7,C 6,C 2,H 12) 133.77 0.000043 -0.15 133.62
128. D(C 7,C 6,C 2,C 3) -106.70 0.000077 -0.17 -106.87
129. D(C 7,C 6,C 5,H 17) -160.61 -0.000041 -0.03 -160.64
130. D(C 7,C 6,C 2,C 1) 14.00 0.000005 -0.13 13.87
131. D(C 5,C 6,C 2,H 12) -105.53 -0.000027 -0.11 -105.64
132. D(C 5,C 6,C 2,C 3) 14.00 0.000006 -0.13 13.87
133. D(H 19,C 6,C 5,H 18) 83.75 0.000048 -0.08 83.67
134. D(C 5,C 6,C 2,C 1) 134.70 -0.000065 -0.09 134.61
135. D(H 21,C 7,C 6,H 19) -106.87 -0.000097 0.33 -106.54
136. D(H 21,C 7,C 6,C 5) 17.43 -0.000042 0.29 17.72
137. D(H 20,C 7,C 6,H 19) 12.60 -0.000070 0.32 12.92
138. D(H 20,C 7,C 6,C 5) 136.89 -0.000014 0.29 137.18
139. D(H 20,C 7,C 6,C 2) -108.12 -0.000025 0.29 -107.83
140. D(C 0,C 7,C 6,C 5) -104.64 0.000054 0.15 -104.49
141. D(C 0,C 7,C 6,C 2) 10.34 0.000043 0.16 10.50
142. D(H 21,C 7,C 0,H 9) 85.83 0.000107 -0.27 85.56
143. D(H 21,C 7,C 0,H 8) -35.00 0.000067 -0.28 -35.28
144. D(H 21,C 7,C 0,C 1) -152.71 0.000093 -0.26 -152.96
145. D(C 0,C 7,C 6,H 19) 131.06 -0.000001 0.19 131.25
146. D(H 20,C 7,C 0,H 9) -33.61 0.000055 -0.28 -33.88
147. D(H 20,C 7,C 0,H 8) -154.44 0.000016 -0.28 -154.72
148. D(H 20,C 7,C 0,C 1) 87.86 0.000042 -0.26 87.59
149. D(H 21,C 7,C 6,C 2) 132.41 -0.000052 0.30 132.71
150. D(C 6,C 7,C 0,H 9) -152.22 -0.000067 -0.14 -152.37
151. D(C 6,C 7,C 0,H 8) 86.94 -0.000106 -0.15 86.79
152. D(C 6,C 7,C 0,C 1) -30.76 -0.000081 -0.13 -30.89
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.679004 0.111083 0.846262
C -1.487774 -1.014271 -0.163796
C -0.088697 -0.769539 -0.732111
C 1.046183 -1.324330 0.151061
C 1.673727 -0.116588 0.848520
C 1.484164 1.011456 -0.158851
C 0.085921 0.768309 -0.729871
C -1.050218 1.320713 0.153178
H -1.147302 -0.123035 1.768607
H -2.727718 0.276560 1.092502
H -2.227597 -0.919980 -0.961478
H -1.589297 -2.004506 0.279483
H -0.009687 -1.183453 -1.739420
H 1.794361 -1.814113 -0.474068
H 0.677052 -2.059360 0.865783
H 2.721959 -0.282692 1.096332
H 1.140182 0.115087 1.770437
H 2.225163 0.919161 -0.955679
H 1.585116 2.000505 0.287191
H 0.008358 1.185007 -1.736149
H -1.797349 1.812418 -0.471664
H -0.682013 2.053620 0.870572
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.172858 0.209917 1.599203
1 C 6.0000 0 12.011 -2.811486 -1.916695 -0.309529
2 C 6.0000 0 12.011 -0.167614 -1.454219 -1.383488
3 C 6.0000 0 12.011 1.977000 -2.502620 0.285464
4 C 6.0000 0 12.011 3.162885 -0.220319 1.603471
5 C 6.0000 0 12.011 2.804663 1.911374 -0.300185
6 C 6.0000 0 12.011 0.162368 1.451893 -1.379257
7 C 6.0000 0 12.011 -1.984624 2.495787 0.289465
8 H 1.0000 0 1.008 -2.168086 -0.232503 3.342183
9 H 1.0000 0 1.008 -5.154640 0.522622 2.064529
10 H 1.0000 0 1.008 -4.209548 -1.738510 -1.816930
11 H 1.0000 0 1.008 -3.003337 -3.787968 0.528146
12 H 1.0000 0 1.008 -0.018305 -2.236403 -3.287028
13 H 1.0000 0 1.008 3.390851 -3.428178 -0.895858
14 H 1.0000 0 1.008 1.279443 -3.891627 1.636094
15 H 1.0000 0 1.008 5.143757 -0.534210 2.071767
16 H 1.0000 0 1.008 2.154631 0.217483 3.345640
17 H 1.0000 0 1.008 4.204948 1.736963 -1.805972
18 H 1.0000 0 1.008 2.995436 3.780407 0.542712
19 H 1.0000 0 1.008 0.015794 2.239338 -3.280846
20 H 1.0000 0 1.008 -3.396497 3.424973 -0.891316
21 H 1.0000 0 1.008 -1.288819 3.880779 1.645143
-----------------------------------------------------------
| ===================== |
| 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 2022/07/20 at 10:52:00.985
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.26350486093241
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.6537707 -0.246538E+02 0.851E-03 12.19 0.0 T
2 -24.6537707 -0.929028E-08 0.505E-03 12.19 4.2 T
3 -24.6537707 -0.148486E-08 0.260E-04 12.19 82.0 T
4 -24.6537707 -0.326132E-09 0.113E-04 12.19 188.6 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6386266 -17.3779
... ... ... ...
17 2.0000 -0.4408941 -11.9973
18 2.0000 -0.4297770 -11.6948
19 2.0000 -0.4270191 -11.6198
20 2.0000 -0.4223597 -11.4930
21 2.0000 -0.4195709 -11.4171
22 2.0000 -0.4153229 -11.3015
23 2.0000 -0.4080127 -11.1026 (HOMO)
24 0.0400009 1.0885 (LUMO)
25 0.0511714 1.3924
26 0.0618785 1.6838
27 0.1033341 2.8119
28 0.1145116 3.1160
... ... ...
46 0.3573707 9.7246
-------------------------------------------------------------
HL-Gap 0.4480136 Eh 12.1911 eV
Fermi-level -0.1840059 Eh -5.0071 eV
SCC (total) 0 d, 0 h, 0 min, 0.021 sec
SCC setup ... 0 min, 0.000 sec ( 0.920%)
Dispersion ... 0 min, 0.000 sec ( 0.914%)
classical contributions ... 0 min, 0.000 sec ( 0.343%)
integral evaluation ... 0 min, 0.004 sec ( 17.018%)
iterations ... 0 min, 0.007 sec ( 31.461%)
molecular gradient ... 0 min, 0.010 sec ( 48.387%)
printout ... 0 min, 0.000 sec ( 0.899%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.300683906957 Eh ::
:: gradient norm 0.000782857576 Eh/a0 ::
:: HOMO-LUMO gap 12.191071318017 eV ::
::.................................................::
:: SCC energy -24.653770686841 Eh ::
:: -> isotropic ES 0.003016515692 Eh ::
:: -> anisotropic ES 0.005942261780 Eh ::
:: -> anisotropic XC 0.013551425907 Eh ::
:: -> dispersion -0.016744008215 Eh ::
:: repulsion energy 0.353001768252 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.300683906957 Eh |
| GRADIENT NORM 0.000782857576 Eh/α |
| HOMO-LUMO GAP 12.191071318017 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:01.019
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.034 sec
* cpu-time: 0 d, 0 h, 0 min, 0.033 sec
* ratio c/w: 0.983 speedup
SCF:
* 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: 0.973 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.300683906960
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 22
Number of internal coordinates .... 152
Current Energy .... -24.300683907 Eh
Current gradient norm .... 0.000782858 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 .... 0.999557082
Lowest eigenvalues of augmented Hessian:
-0.000004982 0.003106136 0.011007024 0.013556620 0.030389091
Length of the computed step .... 0.029772900
The final length of the internal step .... 0.029772900
Converting the step to cartesian space:
Initial RMS(Int)= 0.0024149011
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0044401378 RMS(Int)= 0.0024148543
Iter 1: RMS(Cart)= 0.0000090764 RMS(Int)= 0.0000052011
Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000309
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000054817 0.0000050000 NO
RMS gradient 0.0000394595 0.0001000000 YES
MAX gradient 0.0001298509 0.0003000000 YES
RMS step 0.0024149011 0.0020000000 NO
MAX step 0.0063252952 0.0040000000 NO
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.09
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) 1.5242 -0.000068 -0.0000 1.5242
2. B(C 2,C 1) 1.5298 -0.000029 0.0001 1.5299
3. B(C 3,C 2) 1.5413 -0.000041 -0.0000 1.5413
4. B(C 4,C 3) 1.5293 -0.000106 -0.0001 1.5293
5. B(C 5,C 4) 1.5242 -0.000066 -0.0000 1.5242
6. B(C 6,C 5) 1.5298 -0.000033 0.0001 1.5299
7. B(C 6,C 2) 1.5477 -0.000007 0.0000 1.5477
8. B(C 7,C 6) 1.5413 -0.000044 -0.0000 1.5413
9. B(C 7,C 0) 1.5294 -0.000103 -0.0001 1.5293
10. B(H 8,C 0) 1.0901 0.000033 0.0000 1.0901
11. B(H 9,C 0) 1.0899 0.000062 -0.0001 1.0898
12. B(H 10,C 1) 1.0920 0.000039 0.0001 1.0921
13. B(H 11,C 1) 1.0897 0.000091 -0.0002 1.0895
14. B(H 12,C 2) 1.0919 0.000066 -0.0001 1.0918
15. B(H 13,C 3) 1.0911 0.000011 0.0001 1.0912
16. B(H 14,C 3) 1.0897 0.000123 -0.0002 1.0895
17. B(H 15,C 4) 1.0899 0.000060 -0.0001 1.0898
18. B(H 16,C 4) 1.0901 0.000039 0.0000 1.0901
19. B(H 17,C 5) 1.0920 0.000040 0.0001 1.0921
20. B(H 18,C 5) 1.0897 0.000090 -0.0002 1.0895
21. B(H 19,C 6) 1.0919 0.000068 -0.0001 1.0918
22. B(H 20,C 7) 1.0911 0.000003 0.0001 1.0912
23. B(H 21,C 7) 1.0897 0.000130 -0.0002 1.0895
24. A(C 1,C 0,H 9) 112.49 0.000003 0.01 112.51
25. A(C 7,C 0,H 9) 112.20 -0.000016 0.01 112.22
26. A(C 1,C 0,H 8) 109.93 -0.000047 0.02 109.95
27. A(H 8,C 0,H 9) 108.11 0.000041 -0.03 108.08
28. A(C 1,C 0,C 7) 103.42 0.000020 -0.02 103.40
29. A(C 7,C 0,H 8) 110.66 -0.000005 0.01 110.67
30. A(C 0,C 1,H 11) 112.93 0.000036 0.02 112.96
31. A(C 2,C 1,H 11) 112.44 -0.000050 0.05 112.49
32. A(C 0,C 1,H 10) 109.59 -0.000018 -0.03 109.56
33. A(C 2,C 1,H 10) 109.54 0.000019 -0.05 109.49
34. A(C 0,C 1,C 2) 104.05 -0.000015 0.02 104.08
35. A(H 10,C 1,H 11) 108.21 0.000027 -0.02 108.19
36. A(C 1,C 2,H 12) 110.38 0.000020 -0.04 110.34
37. A(C 1,C 2,C 6) 105.16 -0.000007 0.01 105.17
38. A(C 3,C 2,C 6) 105.89 -0.000020 0.00 105.89
39. A(C 3,C 2,H 12) 109.81 0.000022 -0.04 109.77
40. A(C 1,C 2,C 3) 113.76 0.000008 0.02 113.78
41. A(C 6,C 2,H 12) 111.70 -0.000027 0.05 111.75
42. A(H 13,C 3,H 14) 107.78 0.000041 -0.02 107.75
43. A(C 4,C 3,H 14) 111.87 0.000020 0.05 111.93
44. A(C 2,C 3,H 14) 111.67 -0.000092 0.08 111.75
45. A(C 2,C 3,H 13) 109.77 0.000045 -0.07 109.70
46. A(C 2,C 3,C 4) 106.21 0.000010 -0.01 106.21
47. A(C 4,C 3,H 13) 109.54 -0.000024 -0.05 109.49
48. A(C 3,C 4,H 15) 112.21 -0.000016 0.01 112.22
49. A(H 15,C 4,H 16) 108.11 0.000043 -0.03 108.08
50. A(C 5,C 4,H 16) 109.93 -0.000054 0.02 109.95
51. A(C 3,C 4,H 16) 110.65 -0.000007 0.01 110.66
52. A(C 5,C 4,H 15) 112.50 0.000008 0.01 112.51
53. A(C 3,C 4,C 5) 103.42 0.000020 -0.02 103.40
54. A(C 4,C 5,C 6) 104.05 -0.000013 0.03 104.07
55. A(H 17,C 5,H 18) 108.21 0.000029 -0.02 108.19
56. A(C 6,C 5,H 18) 112.44 -0.000051 0.05 112.49
57. A(C 4,C 5,H 18) 112.94 0.000035 0.02 112.96
58. A(C 6,C 5,H 17) 109.54 0.000019 -0.05 109.49
59. A(C 4,C 5,H 17) 109.59 -0.000020 -0.03 109.56
60. A(C 5,C 6,C 7) 113.76 0.000008 0.02 113.78
61. A(C 5,C 6,H 19) 110.38 0.000021 -0.04 110.34
62. A(C 2,C 6,H 19) 111.71 -0.000026 0.05 111.75
63. A(C 2,C 6,C 7) 105.89 -0.000020 0.00 105.89
64. A(C 2,C 6,C 5) 105.16 -0.000007 0.01 105.17
65. A(C 7,C 6,H 19) 109.81 0.000020 -0.03 109.77
66. A(H 20,C 7,H 21) 107.78 0.000042 -0.02 107.75
67. A(C 0,C 7,C 6) 106.21 0.000010 -0.01 106.21
68. A(C 6,C 7,H 21) 111.66 -0.000092 0.09 111.75
69. A(C 0,C 7,H 21) 111.87 0.000020 0.06 111.93
70. A(C 6,C 7,H 20) 109.77 0.000042 -0.07 109.70
71. A(C 0,C 7,H 20) 109.54 -0.000022 -0.05 109.49
72. D(H 10,C 1,C 0,C 7) -77.48 0.000012 0.06 -77.42
73. D(H 11,C 1,C 0,C 7) 161.80 -0.000033 0.09 161.89
74. D(C 2,C 1,C 0,C 7) 39.58 0.000018 0.00 39.58
75. D(C 2,C 1,C 0,H 8) -78.60 0.000035 -0.00 -78.61
76. D(C 2,C 1,C 0,H 9) 160.87 0.000013 0.01 160.87
77. D(H 10,C 1,C 0,H 9) 43.80 0.000008 0.07 43.87
78. D(H 11,C 1,C 0,H 8) 43.62 -0.000016 0.08 43.70
79. D(H 10,C 1,C 0,H 8) 164.33 0.000029 0.05 164.38
80. D(H 11,C 1,C 0,H 9) -76.91 -0.000038 0.10 -76.82
81. D(C 6,C 2,C 1,H 10) 83.96 -0.000028 0.08 84.03
82. D(C 3,C 2,C 1,H 11) -40.28 -0.000039 0.07 -40.20
83. D(C 3,C 2,C 1,C 0) 82.27 -0.000033 0.14 82.41
84. D(C 6,C 2,C 1,C 0) -33.15 -0.000008 0.12 -33.02
85. D(C 6,C 2,C 1,H 11) -155.69 -0.000014 0.05 -155.64
86. D(C 3,C 2,C 1,H 10) -160.63 -0.000053 0.10 -160.53
87. D(H 12,C 2,C 1,H 10) -36.67 -0.000003 0.04 -36.63
88. D(H 12,C 2,C 1,H 11) 83.68 0.000011 0.01 83.69
89. D(H 12,C 2,C 1,C 0) -153.77 0.000017 0.08 -153.69
90. D(H 14,C 3,C 2,C 6) 132.72 -0.000027 0.32 133.04
91. D(H 14,C 3,C 2,C 1) 17.73 -0.000009 0.29 18.02
92. D(H 13,C 3,C 2,H 12) 12.93 -0.000036 0.33 13.26
93. D(H 13,C 3,C 2,C 6) -107.82 -0.000004 0.30 -107.52
94. D(H 13,C 3,C 2,C 1) 137.19 0.000013 0.27 137.47
95. D(C 4,C 3,C 2,C 6) 10.52 -0.000003 0.20 10.72
96. D(C 4,C 3,C 2,H 12) 131.26 -0.000035 0.24 131.50
97. D(H 14,C 3,C 2,H 12) -106.53 -0.000059 0.35 -106.18
98. D(C 4,C 3,C 2,C 1) -104.48 0.000014 0.18 -104.30
99. D(C 5,C 4,C 3,C 2) -30.90 -0.000014 -0.12 -31.02
100. D(C 5,C 4,C 3,H 13) 87.58 0.000033 -0.23 87.35
101. D(C 5,C 4,C 3,H 14) -152.98 0.000081 -0.25 -153.23
102. D(H 16,C 4,C 3,H 14) -35.31 0.000026 -0.23 -35.55
103. D(H 16,C 4,C 3,H 13) -154.76 -0.000022 -0.21 -154.96
104. D(H 16,C 4,C 3,C 2) 86.76 -0.000068 -0.10 86.66
105. D(H 15,C 4,C 3,H 14) 85.53 0.000066 -0.25 85.28
106. D(H 15,C 4,C 3,H 13) -33.91 0.000018 -0.23 -34.14
107. D(H 15,C 4,C 3,C 2) -152.39 -0.000028 -0.12 -152.51
108. D(H 18,C 5,C 4,H 16) 43.64 -0.000013 0.07 43.71
109. D(H 18,C 5,C 4,H 15) -76.89 -0.000036 0.09 -76.81
110. D(H 18,C 5,C 4,C 3) 161.82 -0.000035 0.08 161.90
111. D(H 17,C 5,C 4,H 16) 164.36 0.000033 0.04 164.40
112. D(H 17,C 5,C 4,H 15) 43.83 0.000010 0.05 43.88
113. D(H 17,C 5,C 4,C 3) -77.47 0.000011 0.05 -77.41
114. D(C 6,C 5,C 4,C 3) 39.60 0.000017 -0.01 39.59
115. D(C 6,C 5,C 4,H 16) -78.58 0.000038 -0.02 -78.60
116. D(C 6,C 5,C 4,H 15) 160.89 0.000015 -0.00 160.89
117. D(H 19,C 6,C 5,H 17) -36.68 -0.000004 0.04 -36.64
118. D(H 19,C 6,C 5,C 4) -153.78 0.000017 0.09 -153.70
119. D(C 7,C 6,C 5,H 18) -40.28 -0.000037 0.08 -40.20
120. D(C 7,C 6,C 5,C 4) 82.26 -0.000032 0.15 82.41
121. D(C 2,C 6,C 5,H 18) -155.70 -0.000013 0.06 -155.64
122. D(C 2,C 6,C 5,H 17) 83.94 -0.000029 0.09 84.03
123. D(C 2,C 6,C 5,C 4) -33.16 -0.000008 0.13 -33.03
124. D(H 19,C 6,C 2,H 12) 14.11 0.000017 -0.20 13.91
125. D(H 19,C 6,C 2,C 3) 133.62 0.000016 -0.22 133.40
126. D(H 19,C 6,C 2,C 1) -105.64 0.000012 -0.19 -105.83
127. D(C 7,C 6,C 2,H 12) 133.62 0.000015 -0.22 133.40
128. D(C 7,C 6,C 2,C 3) -106.87 0.000014 -0.23 -107.11
129. D(C 7,C 6,C 5,H 17) -160.64 -0.000053 0.11 -160.53
130. D(C 7,C 6,C 2,C 1) 13.87 0.000009 -0.21 13.66
131. D(C 5,C 6,C 2,H 12) -105.64 0.000011 -0.19 -105.83
132. D(C 5,C 6,C 2,C 3) 13.87 0.000010 -0.20 13.66
133. D(H 19,C 6,C 5,H 18) 83.67 0.000011 0.02 83.69
134. D(C 5,C 6,C 2,C 1) 134.61 0.000006 -0.18 134.43
135. D(H 21,C 7,C 6,H 19) -106.54 -0.000058 0.36 -106.18
136. D(H 21,C 7,C 6,C 5) 17.72 -0.000009 0.30 18.02
137. D(H 20,C 7,C 6,H 19) 12.92 -0.000036 0.34 13.26
138. D(H 20,C 7,C 6,C 5) 137.18 0.000012 0.28 137.46
139. D(H 20,C 7,C 6,C 2) -107.83 -0.000004 0.31 -107.52
140. D(C 0,C 7,C 6,C 5) -104.49 0.000014 0.18 -104.30
141. D(C 0,C 7,C 6,C 2) 10.50 -0.000002 0.21 10.71
142. D(H 21,C 7,C 0,H 9) 85.56 0.000070 -0.27 85.29
143. D(H 21,C 7,C 0,H 8) -35.28 0.000032 -0.25 -35.53
144. D(H 21,C 7,C 0,C 1) -152.96 0.000078 -0.26 -153.23
145. D(C 0,C 7,C 6,H 19) 131.25 -0.000034 0.24 131.50
146. D(H 20,C 7,C 0,H 9) -33.88 0.000020 -0.25 -34.13
147. D(H 20,C 7,C 0,H 8) -154.72 -0.000019 -0.23 -154.95
148. D(H 20,C 7,C 0,C 1) 87.59 0.000028 -0.24 87.36
149. D(H 21,C 7,C 6,C 2) 132.71 -0.000026 0.33 133.04
150. D(C 6,C 7,C 0,H 9) -152.37 -0.000024 -0.14 -152.50
151. D(C 6,C 7,C 0,H 8) 86.79 -0.000063 -0.12 86.68
152. D(C 6,C 7,C 0,C 1) -30.89 -0.000016 -0.13 -31.02
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.678599 0.112925 0.847033
C -1.487456 -1.013868 -0.161409
C -0.089093 -0.769496 -0.731792
C 1.047194 -1.325156 0.148943
C 1.673355 -0.118447 0.849285
C 1.483824 1.011070 -0.156406
C 0.086316 0.768274 -0.729552
C -1.051283 1.321534 0.151000
H -1.146019 -0.119120 1.769453
H -2.727060 0.278101 1.094226
H -2.227681 -0.920293 -0.958895
H -1.589279 -2.003498 0.282769
H -0.012172 -1.184023 -1.738944
H 1.795860 -1.810369 -0.479379
H 0.681533 -2.064271 0.860927
H 2.721389 -0.284278 1.097826
H 1.139154 0.111110 1.771394
H 2.225235 0.919623 -0.953037
H 1.585027 1.999483 0.290618
H 0.010904 1.185580 -1.735672
H -1.798966 1.808511 -0.477121
H -0.686652 2.058658 0.865573
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.172092 0.213397 1.600660
1 C 6.0000 0 12.011 -2.810884 -1.915932 -0.305018
2 C 6.0000 0 12.011 -0.168362 -1.454136 -1.382886
3 C 6.0000 0 12.011 1.978911 -2.504181 0.281461
4 C 6.0000 0 12.011 3.162182 -0.223833 1.604917
5 C 6.0000 0 12.011 2.804021 1.910645 -0.295564
6 C 6.0000 0 12.011 0.163113 1.451827 -1.378653
7 C 6.0000 0 12.011 -1.986637 2.497338 0.285349
8 H 1.0000 0 1.008 -2.165661 -0.225104 3.343781
9 H 1.0000 0 1.008 -5.153396 0.525535 2.067788
10 H 1.0000 0 1.008 -4.209707 -1.739101 -1.812050
11 H 1.0000 0 1.008 -3.003303 -3.786063 0.534355
12 H 1.0000 0 1.008 -0.023001 -2.237478 -3.286128
13 H 1.0000 0 1.008 3.393683 -3.421101 -0.905895
14 H 1.0000 0 1.008 1.287911 -3.900907 1.626916
15 H 1.0000 0 1.008 5.142680 -0.537208 2.074590
16 H 1.0000 0 1.008 2.152690 0.209967 3.347450
17 H 1.0000 0 1.008 4.205085 1.737836 -1.800979
18 H 1.0000 0 1.008 2.995267 3.778475 0.549188
19 H 1.0000 0 1.008 0.020605 2.240421 -3.279944
20 H 1.0000 0 1.008 -3.399553 3.417590 -0.901628
21 H 1.0000 0 1.008 -1.297585 3.890300 1.635695
-----------------------------------------------------------
| ===================== |
| 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
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xtb is distributed in the hope that it will be useful,
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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 2022/07/20 at 10:52:01.140
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.04469664979719
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.6538516 -0.246539E+02 0.887E-03 12.19 0.0 T
2 -24.6538516 -0.561244E-08 0.524E-03 12.19 4.1 T
3 -24.6538516 -0.127184E-08 0.260E-04 12.19 82.1 T
4 -24.6538516 -0.496421E-09 0.118E-04 12.19 180.2 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6386197 -17.3777
... ... ... ...
17 2.0000 -0.4409328 -11.9984
18 2.0000 -0.4297876 -11.6951
19 2.0000 -0.4270785 -11.6214
20 2.0000 -0.4223115 -11.4917
21 2.0000 -0.4195358 -11.4161
22 2.0000 -0.4153555 -11.3024
23 2.0000 -0.4079391 -11.1006 (HOMO)
24 0.0401521 1.0926 (LUMO)
25 0.0512953 1.3958
26 0.0617920 1.6814
27 0.1033508 2.8123
28 0.1145271 3.1164
... ... ...
46 0.3572230 9.7205
-------------------------------------------------------------
HL-Gap 0.4480912 Eh 12.1932 eV
Fermi-level -0.1838935 Eh -5.0040 eV
SCC (total) 0 d, 0 h, 0 min, 0.013 sec
SCC setup ... 0 min, 0.000 sec ( 1.074%)
Dispersion ... 0 min, 0.000 sec ( 1.141%)
classical contributions ... 0 min, 0.000 sec ( 0.423%)
integral evaluation ... 0 min, 0.003 sec ( 21.494%)
iterations ... 0 min, 0.004 sec ( 32.573%)
molecular gradient ... 0 min, 0.006 sec ( 42.593%)
printout ... 0 min, 0.000 sec ( 0.648%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.300687361532 Eh ::
:: gradient norm 0.000530068355 Eh/a0 ::
:: HOMO-LUMO gap 12.193181335945 eV ::
::.................................................::
:: SCC energy -24.653851606739 Eh ::
:: -> isotropic ES 0.003015690372 Eh ::
:: -> anisotropic ES 0.005941646236 Eh ::
:: -> anisotropic XC 0.013543308463 Eh ::
:: -> dispersion -0.016742465580 Eh ::
:: repulsion energy 0.353079182365 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.300687361532 Eh |
| GRADIENT NORM 0.000530068355 Eh/α |
| HOMO-LUMO GAP 12.193181335945 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:01.164
------------------------------------------------------------------------
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, 0.013 sec
* cpu-time: 0 d, 0 h, 0 min, 0.013 sec
* ratio c/w: 0.956 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.300687361530
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 22
Number of internal coordinates .... 152
Current Energy .... -24.300687362 Eh
Current gradient norm .... 0.000530068 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 .... 0.999483982
Lowest eigenvalues of augmented Hessian:
-0.000003352 0.002099705 0.008320332 0.013556965 0.030389026
Length of the computed step .... 0.032137763
The final length of the internal step .... 0.032137763
Converting the step to cartesian space:
Initial RMS(Int)= 0.0026067168
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0052565051 RMS(Int)= 0.0026067288
Iter 1: RMS(Cart)= 0.0000101375 RMS(Int)= 0.0000053637
Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000283
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000034546 0.0000050000 YES
RMS gradient 0.0000252832 0.0001000000 YES
MAX gradient 0.0000781465 0.0003000000 YES
RMS step 0.0026067168 0.0020000000 NO
MAX step 0.0062273602 0.0040000000 NO
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.07
Max(Dihed) 0.36 Max(Improp) 0.00
---------------------------------------------------------------------
The gradient convergence is overachieved with
reasonable convergence on the displacements
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) 1.5242 -0.000053 0.0000 1.5242
2. B(C 2,C 1) 1.5299 -0.000044 0.0001 1.5300
3. B(C 3,C 2) 1.5413 -0.000039 -0.0000 1.5413
4. B(C 4,C 3) 1.5293 -0.000078 0.0000 1.5293
5. B(C 5,C 4) 1.5242 -0.000052 0.0000 1.5242
6. B(C 6,C 5) 1.5299 -0.000044 0.0002 1.5300
7. B(C 6,C 2) 1.5477 0.000031 -0.0000 1.5477
8. B(C 7,C 6) 1.5413 -0.000040 -0.0000 1.5413
9. B(C 7,C 0) 1.5293 -0.000077 0.0000 1.5293
10. B(H 8,C 0) 1.0901 0.000048 -0.0000 1.0901
11. B(H 9,C 0) 1.0898 0.000011 -0.0000 1.0898
12. B(H 10,C 1) 1.0921 0.000043 -0.0000 1.0921
13. B(H 11,C 1) 1.0895 0.000016 -0.0001 1.0894
14. B(H 12,C 2) 1.0918 0.000029 -0.0001 1.0918
15. B(H 13,C 3) 1.0912 0.000032 0.0000 1.0913
16. B(H 14,C 3) 1.0895 0.000027 -0.0001 1.0893
17. B(H 15,C 4) 1.0898 0.000011 -0.0000 1.0898
18. B(H 16,C 4) 1.0901 0.000049 -0.0000 1.0901
19. B(H 17,C 5) 1.0921 0.000043 -0.0000 1.0921
20. B(H 18,C 5) 1.0895 0.000016 -0.0001 1.0894
21. B(H 19,C 6) 1.0918 0.000030 -0.0001 1.0918
22. B(H 20,C 7) 1.0912 0.000030 0.0001 1.0913
23. B(H 21,C 7) 1.0895 0.000028 -0.0002 1.0893
24. A(C 1,C 0,H 9) 112.51 0.000009 0.00 112.51
25. A(C 7,C 0,H 9) 112.22 -0.000011 0.01 112.22
26. A(C 1,C 0,H 8) 109.95 -0.000036 0.03 109.98
27. A(H 8,C 0,H 9) 108.08 0.000018 -0.03 108.06
28. A(C 1,C 0,C 7) 103.40 0.000018 -0.02 103.38
29. A(C 7,C 0,H 8) 110.67 -0.000000 0.01 110.68
30. A(C 0,C 1,H 11) 112.96 0.000030 -0.01 112.95
31. A(C 2,C 1,H 11) 112.49 -0.000008 0.03 112.52
32. A(C 0,C 1,H 10) 109.56 -0.000027 -0.01 109.55
33. A(C 2,C 1,H 10) 109.49 -0.000031 -0.01 109.47
34. A(C 0,C 1,C 2) 104.08 0.000014 0.02 104.10
35. A(H 10,C 1,H 11) 108.19 0.000019 -0.02 108.17
36. A(C 1,C 2,H 12) 110.34 0.000000 -0.03 110.31
37. A(C 1,C 2,C 6) 105.17 -0.000018 0.02 105.20
38. A(C 3,C 2,C 6) 105.89 -0.000012 0.01 105.90
39. A(C 3,C 2,H 12) 109.77 -0.000010 -0.02 109.75
40. A(C 1,C 2,C 3) 113.78 0.000038 -0.00 113.78
41. A(C 6,C 2,H 12) 111.75 0.000001 0.04 111.79
42. A(H 13,C 3,H 14) 107.75 0.000019 -0.02 107.73
43. A(C 4,C 3,H 14) 111.93 0.000024 0.03 111.96
44. A(C 2,C 3,H 14) 111.75 -0.000020 0.06 111.82
45. A(C 2,C 3,H 13) 109.70 -0.000013 -0.04 109.66
46. A(C 2,C 3,C 4) 106.20 0.000015 -0.01 106.19
47. A(C 4,C 3,H 13) 109.49 -0.000026 -0.02 109.47
48. A(C 3,C 4,H 15) 112.22 -0.000012 0.00 112.22
49. A(H 15,C 4,H 16) 108.08 0.000020 -0.03 108.06
50. A(C 5,C 4,H 16) 109.95 -0.000039 0.03 109.98
51. A(C 3,C 4,H 16) 110.66 -0.000001 0.01 110.68
52. A(C 5,C 4,H 15) 112.51 0.000010 -0.00 112.51
53. A(C 3,C 4,C 5) 103.40 0.000019 -0.02 103.38
54. A(C 4,C 5,C 6) 104.07 0.000013 0.03 104.10
55. A(H 17,C 5,H 18) 108.19 0.000019 -0.02 108.17
56. A(C 6,C 5,H 18) 112.49 -0.000007 0.03 112.52
57. A(C 4,C 5,H 18) 112.96 0.000029 -0.01 112.95
58. A(C 6,C 5,H 17) 109.49 -0.000032 -0.01 109.47
59. A(C 4,C 5,H 17) 109.56 -0.000025 -0.01 109.56
60. A(C 5,C 6,C 7) 113.78 0.000038 -0.00 113.78
61. A(C 5,C 6,H 19) 110.34 0.000000 -0.03 110.31
62. A(C 2,C 6,H 19) 111.75 0.000002 0.04 111.79
63. A(C 2,C 6,C 7) 105.89 -0.000012 0.01 105.90
64. A(C 2,C 6,C 5) 105.17 -0.000017 0.02 105.20
65. A(C 7,C 6,H 19) 109.77 -0.000011 -0.02 109.75
66. A(H 20,C 7,H 21) 107.75 0.000020 -0.02 107.73
67. A(C 0,C 7,C 6) 106.21 0.000016 -0.01 106.19
68. A(C 6,C 7,H 21) 111.75 -0.000021 0.07 111.82
69. A(C 0,C 7,H 21) 111.93 0.000025 0.03 111.96
70. A(C 6,C 7,H 20) 109.70 -0.000015 -0.04 109.66
71. A(C 0,C 7,H 20) 109.49 -0.000027 -0.02 109.47
72. D(H 10,C 1,C 0,C 7) -77.42 0.000025 -0.01 -77.43
73. D(H 11,C 1,C 0,C 7) 161.89 0.000000 0.03 161.92
74. D(C 2,C 1,C 0,C 7) 39.58 -0.000016 -0.01 39.57
75. D(C 2,C 1,C 0,H 8) -78.61 -0.000009 -0.03 -78.64
76. D(C 2,C 1,C 0,H 9) 160.87 -0.000013 -0.02 160.86
77. D(H 10,C 1,C 0,H 9) 43.87 0.000029 -0.01 43.86
78. D(H 11,C 1,C 0,H 8) 43.70 0.000007 0.02 43.72
79. D(H 10,C 1,C 0,H 8) 164.38 0.000032 -0.02 164.36
80. D(H 11,C 1,C 0,H 9) -76.82 0.000004 0.03 -76.79
81. D(C 6,C 2,C 1,H 10) 84.03 -0.000030 0.17 84.20
82. D(C 3,C 2,C 1,H 11) -40.20 -0.000038 0.17 -40.03
83. D(C 3,C 2,C 1,C 0) 82.41 0.000003 0.19 82.61
84. D(C 6,C 2,C 1,C 0) -33.02 0.000009 0.17 -32.85
85. D(C 6,C 2,C 1,H 11) -155.64 -0.000032 0.15 -155.49
86. D(C 3,C 2,C 1,H 10) -160.53 -0.000036 0.19 -160.34
87. D(H 12,C 2,C 1,H 10) -36.63 -0.000021 0.13 -36.50
88. D(H 12,C 2,C 1,H 11) 83.69 -0.000023 0.11 83.80
89. D(H 12,C 2,C 1,C 0) -153.69 0.000018 0.13 -153.56
90. D(H 14,C 3,C 2,C 6) 133.04 -0.000004 0.32 133.35
91. D(H 14,C 3,C 2,C 1) 18.02 0.000005 0.29 18.31
92. D(H 13,C 3,C 2,H 12) 13.26 -0.000013 0.34 13.60
93. D(H 13,C 3,C 2,C 6) -107.52 -0.000002 0.30 -107.21
94. D(H 13,C 3,C 2,C 1) 137.47 0.000007 0.27 137.74
95. D(C 4,C 3,C 2,C 6) 10.72 -0.000031 0.25 10.97
96. D(C 4,C 3,C 2,H 12) 131.50 -0.000043 0.29 131.79
97. D(H 14,C 3,C 2,H 12) -106.18 -0.000016 0.35 -105.83
98. D(C 4,C 3,C 2,C 1) -104.30 -0.000022 0.22 -104.07
99. D(C 5,C 4,C 3,C 2) -31.02 0.000031 -0.14 -31.17
100. D(C 5,C 4,C 3,H 13) 87.35 0.000011 -0.20 87.15
101. D(C 5,C 4,C 3,H 14) -153.23 0.000032 -0.23 -153.46
102. D(H 16,C 4,C 3,H 14) -35.55 -0.000002 -0.20 -35.74
103. D(H 16,C 4,C 3,H 13) -154.96 -0.000024 -0.17 -155.13
104. D(H 16,C 4,C 3,C 2) 86.66 -0.000003 -0.11 86.55
105. D(H 15,C 4,C 3,H 14) 85.28 0.000014 -0.22 85.06
106. D(H 15,C 4,C 3,H 13) -34.14 -0.000007 -0.19 -34.33
107. D(H 15,C 4,C 3,C 2) -152.51 0.000013 -0.13 -152.65
108. D(H 18,C 5,C 4,H 16) 43.71 0.000009 0.00 43.72
109. D(H 18,C 5,C 4,H 15) -76.81 0.000004 0.02 -76.79
110. D(H 18,C 5,C 4,C 3) 161.90 0.000001 0.02 161.92
111. D(H 17,C 5,C 4,H 16) 164.40 0.000034 -0.04 164.36
112. D(H 17,C 5,C 4,H 15) 43.88 0.000030 -0.02 43.86
113. D(H 17,C 5,C 4,C 3) -77.41 0.000026 -0.02 -77.43
114. D(C 6,C 5,C 4,C 3) 39.59 -0.000016 -0.02 39.57
115. D(C 6,C 5,C 4,H 16) -78.60 -0.000008 -0.04 -78.64
116. D(C 6,C 5,C 4,H 15) 160.88 -0.000012 -0.03 160.86
117. D(H 19,C 6,C 5,H 17) -36.64 -0.000020 0.14 -36.50
118. D(H 19,C 6,C 5,C 4) -153.70 0.000017 0.14 -153.56
119. D(C 7,C 6,C 5,H 18) -40.20 -0.000036 0.17 -40.03
120. D(C 7,C 6,C 5,C 4) 82.41 0.000004 0.20 82.61
121. D(C 2,C 6,C 5,H 18) -155.64 -0.000031 0.15 -155.49
122. D(C 2,C 6,C 5,H 17) 84.03 -0.000028 0.18 84.21
123. D(C 2,C 6,C 5,C 4) -33.03 0.000009 0.18 -32.85
124. D(H 19,C 6,C 2,H 12) 13.91 0.000024 -0.27 13.65
125. D(H 19,C 6,C 2,C 3) 133.40 0.000005 -0.27 133.13
126. D(H 19,C 6,C 2,C 1) -105.83 0.000034 -0.26 -106.09
127. D(C 7,C 6,C 2,H 12) 133.40 0.000004 -0.27 133.13
128. D(C 7,C 6,C 2,C 3) -107.11 -0.000015 -0.28 -107.38
129. D(C 7,C 6,C 5,H 17) -160.53 -0.000034 0.20 -160.34
130. D(C 7,C 6,C 2,C 1) 13.66 0.000014 -0.26 13.40
131. D(C 5,C 6,C 2,H 12) -105.83 0.000033 -0.26 -106.09
132. D(C 5,C 6,C 2,C 3) 13.66 0.000014 -0.26 13.40
133. D(H 19,C 6,C 5,H 18) 83.69 -0.000023 0.11 83.80
134. D(C 5,C 6,C 2,C 1) 134.43 0.000043 -0.25 134.18
135. D(H 21,C 7,C 6,H 19) -106.18 -0.000014 0.36 -105.82
136. D(H 21,C 7,C 6,C 5) 18.02 0.000006 0.29 18.31
137. D(H 20,C 7,C 6,H 19) 13.26 -0.000012 0.35 13.61
138. D(H 20,C 7,C 6,C 5) 137.46 0.000008 0.28 137.74
139. D(H 20,C 7,C 6,C 2) -107.52 -0.000001 0.31 -107.21
140. D(C 0,C 7,C 6,C 5) -104.30 -0.000023 0.23 -104.07
141. D(C 0,C 7,C 6,C 2) 10.71 -0.000031 0.26 10.97
142. D(H 21,C 7,C 0,H 9) 85.29 0.000016 -0.24 85.05
143. D(H 21,C 7,C 0,H 8) -35.53 0.000000 -0.21 -35.75
144. D(H 21,C 7,C 0,C 1) -153.23 0.000032 -0.24 -153.46
145. D(C 0,C 7,C 6,H 19) 131.50 -0.000042 0.29 131.79
146. D(H 20,C 7,C 0,H 9) -34.13 -0.000007 -0.21 -34.34
147. D(H 20,C 7,C 0,H 8) -154.95 -0.000023 -0.19 -155.14
148. D(H 20,C 7,C 0,C 1) 87.36 0.000009 -0.21 87.14
149. D(H 21,C 7,C 6,C 2) 133.04 -0.000003 0.32 133.36
150. D(C 6,C 7,C 0,H 9) -152.50 0.000015 -0.15 -152.65
151. D(C 6,C 7,C 0,H 8) 86.68 -0.000000 -0.13 86.55
152. D(C 6,C 7,C 0,C 1) -31.02 0.000031 -0.15 -31.17
----------------------------------------------------------------------------
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 7 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -1.677893 0.115253 0.847764
C -1.486969 -1.013552 -0.158537
C -0.089621 -0.769410 -0.731892
C 1.048291 -1.326268 0.145958
C 1.672676 -0.120789 0.850017
C 1.483307 1.010769 -0.153477
C 0.086840 0.768196 -0.729655
C -1.052431 1.322648 0.147957
H -1.144313 -0.113994 1.770261
H -2.726130 0.280088 1.095928
H -2.228416 -0.922338 -0.955148
H -1.587869 -2.002159 0.287865
H -0.015390 -1.184338 -1.739003
H 1.797431 -1.806991 -0.485329
H 0.685823 -2.069419 0.855141
H 2.720540 -0.286302 1.099315
H 1.137695 0.105926 1.772321
H 2.225962 0.921776 -0.949211
H 1.583532 1.998136 0.295818
H 0.014175 1.185886 -1.735737
H -1.800631 1.805030 -0.483192
H -0.691079 2.063903 0.859677
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.170758 0.217797 1.602041
1 C 6.0000 0 12.011 -2.809964 -1.915336 -0.299592
2 C 6.0000 0 12.011 -0.169360 -1.453974 -1.383076
3 C 6.0000 0 12.011 1.980983 -2.506284 0.275821
4 C 6.0000 0 12.011 3.160899 -0.228257 1.606299
5 C 6.0000 0 12.011 2.803045 1.910076 -0.290030
6 C 6.0000 0 12.011 0.164104 1.451680 -1.378848
7 C 6.0000 0 12.011 -1.988806 2.499442 0.279597
8 H 1.0000 0 1.008 -2.162437 -0.215417 3.345309
9 H 1.0000 0 1.008 -5.151640 0.529290 2.071005
10 H 1.0000 0 1.008 -4.211096 -1.742967 -1.804968
11 H 1.0000 0 1.008 -3.000637 -3.783533 0.543986
12 H 1.0000 0 1.008 -0.029083 -2.238075 -3.286239
13 H 1.0000 0 1.008 3.396652 -3.414717 -0.917138
14 H 1.0000 0 1.008 1.296018 -3.910636 1.615981
15 H 1.0000 0 1.008 5.141076 -0.541033 2.077404
16 H 1.0000 0 1.008 2.149932 0.200171 3.349201
17 H 1.0000 0 1.008 4.206459 1.741905 -1.793749
18 H 1.0000 0 1.008 2.992441 3.775930 0.559014
19 H 1.0000 0 1.008 0.026786 2.240999 -3.280067
20 H 1.0000 0 1.008 -3.402700 3.411012 -0.913100
21 H 1.0000 0 1.008 -1.305950 3.900211 1.624554
-----------------------------------------------------------
| ===================== |
| 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 2022/07/20 at 10:52:01.272
-------------------------------------------------
| 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 : 22
number of electrons : 46
charge : 0
spin : 0.0
first test random number : 0.26420096469349
ID Z sym. atoms
1 6 C 1-8
2 1 H 9-22
-------------------------------------------------
| 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 46 :
: # atomic orbitals 46 :
: # shells 30 :
: # electrons 46 :
: 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 -24.6539210 -0.246539E+02 0.925E-03 12.19 0.0 T
2 -24.6539210 -0.534087E-08 0.547E-03 12.19 3.9 T
3 -24.6539210 -0.881244E-09 0.269E-04 12.19 79.3 T
4 -24.6539210 -0.765695E-09 0.115E-04 12.19 185.8 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6385985 -17.3772
... ... ... ...
17 2.0000 -0.4409613 -11.9992
18 2.0000 -0.4297505 -11.6941
19 2.0000 -0.4271425 -11.6231
20 2.0000 -0.4222798 -11.4908
21 2.0000 -0.4194985 -11.4151
22 2.0000 -0.4154207 -11.3042
23 2.0000 -0.4078601 -11.0984 (HOMO)
24 0.0402681 1.0958 (LUMO)
25 0.0513706 1.3979
26 0.0616092 1.6765
27 0.1034358 2.8146
28 0.1144934 3.1155
... ... ...
46 0.3571539 9.7187
-------------------------------------------------------------
HL-Gap 0.4481282 Eh 12.1942 eV
Fermi-level -0.1837960 Eh -5.0013 eV
SCC (total) 0 d, 0 h, 0 min, 0.037 sec
SCC setup ... 0 min, 0.000 sec ( 0.292%)
Dispersion ... 0 min, 0.000 sec ( 0.269%)
classical contributions ... 0 min, 0.000 sec ( 0.099%)
integral evaluation ... 0 min, 0.002 sec ( 5.350%)
iterations ... 0 min, 0.024 sec ( 63.821%)
molecular gradient ... 0 min, 0.011 sec ( 29.531%)
printout ... 0 min, 0.000 sec ( 0.609%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -24.300689883526 Eh ::
:: gradient norm 0.000610109905 Eh/a0 ::
:: HOMO-LUMO gap 12.194188742437 eV ::
::.................................................::
:: SCC energy -24.653920984369 Eh ::
:: -> isotropic ES 0.003015688060 Eh ::
:: -> anisotropic ES 0.005944019806 Eh ::
:: -> anisotropic XC 0.013535819349 Eh ::
:: -> dispersion -0.016740998886 Eh ::
:: repulsion energy 0.353145984380 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -24.300689883526 Eh |
| GRADIENT NORM 0.000610109905 Eh/α |
| HOMO-LUMO GAP 12.194188742437 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/20 at 10:52:01.320
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.048 sec
* cpu-time: 0 d, 0 h, 0 min, 0.029 sec
* ratio c/w: 0.613 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.038 sec
* cpu-time: 0 d, 0 h, 0 min, 0.019 sec
* ratio c/w: 0.511 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -24.300689883530
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
Timings for individual modules:
Sum of individual times ... 0.926 sec (= 0.015 min)
Geometry relaxation ... 0.461 sec (= 0.008 min) 49.7 %
XTB module ... 0.466 sec (= 0.008 min) 50.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 387 msec