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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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*****************
* O R C A *
*****************
#,
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,###########'''' ''''###############################
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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> %geom
| 7> maxiter 9999
| 8> end
| 9>
| 10> *xyzfile 0 1 geom.xyz
| 11>
| 12>
| 13> ****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
Small eigenvalue found = 1.723e-02
Small eigenvalue found = 1.829e-02
Small eigenvalue found = 2.101e-02
The first mode is .... 318
The number of degrees of freedom .... 207
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3631 0.689695
2. B(C 2,C 1) 1.5270 0.377768
3. B(C 3,C 2) 1.5636 0.330214
4. B(C 4,C 3) 1.5616 0.332573
5. B(C 5,C 4) 1.5694 0.323216
6. B(C 6,C 5) 1.4303 0.538865
7. B(C 7,C 6) 1.7729 0.153054
8. B(C 8,C 7) 1.5392 0.361118
9. B(C 9,C 8) 1.4978 0.420507
10. B(C 10,C 9) 1.5807 0.310095
11. B(C 11,C 10) 1.3473 0.730883
12. B(C 12,C 11) 1.4934 0.427412
13. B(C 13,C 12) 1.5078 0.405256
14. B(C 14,C 13) 1.5206 0.386645
15. B(C 15,C 14) 1.3742 0.662027
16. B(C 16,C 15) 1.3843 0.637992
17. B(C 17,C 16) 1.4220 0.555503
18. B(C 18,C 17) 1.4962 0.423026
19. B(C 19,C 18) 1.5723 0.319776
20. B(C 20,C 19) 1.5445 0.354220
21. B(C 21,C 20) 1.4774 0.453188
22. B(C 22,C 21) 1.5208 0.386406
23. B(C 23,C 22) 1.5680 0.324886
24. B(C 24,C 23) 1.5571 0.338200
25. B(C 25,C 24) 1.5154 0.394190
26. B(C 26,C 25) 1.4708 0.464403
27. B(C 27,C 26) 1.3469 0.731902
28. B(C 27,C 0) 1.5260 0.379135
29. B(C 28,C 27) 1.3924 0.619319
30. B(C 29,C 28) 1.5188 0.389305
31. B(C 29,C 24) 1.3418 0.745770
32. B(C 30,C 29) 1.4719 0.462408
33. B(C 31,C 30) 1.3640 0.687513
34. B(C 32,C 31) 1.4466 0.507454
35. B(C 32,C 5) 1.2519 1.037503
36. B(C 33,C 32) 1.4496 0.501909
37. B(C 33,C 28) 1.4412 0.517727
38. B(C 33,C 2) 1.5890 0.300829
39. B(C 34,C 31) 1.4612 0.480963
40. B(C 35,C 34) 1.3621 0.692280
41. B(C 35,C 10) 1.3759 0.657912
42. B(C 35,C 6) 1.3798 0.648615
43. B(C 36,C 34) 1.4157 0.568470
44. B(C 37,C 36) 1.4249 0.549578
45. B(C 37,C 11) 1.3738 0.663124
46. B(C 38,C 37) 1.3799 0.648511
47. B(C 38,C 14) 1.4356 0.528497
48. B(C 39,C 38) 1.4068 0.587337
49. B(C 39,C 17) 1.4187 0.562276
50. B(C 40,C 39) 1.4697 0.466163
51. B(C 40,C 20) 1.3881 0.629263
52. B(C 41,C 40) 1.4437 0.512920
53. B(C 41,C 36) 1.3508 0.721509
54. B(C 42,C 41) 1.5245 0.381173
55. B(C 42,C 30) 1.4662 0.472306
56. B(C 42,C 22) 1.3660 0.682359
57. B(H 43,C 0) 1.0875 0.363442
58. B(H 44,C 1) 1.0936 0.355336
59. B(H 45,C 2) 1.1052 0.340514
60. B(H 46,C 3) 1.0951 0.353425
61. B(H 47,C 3) 1.0928 0.356458
62. B(H 48,C 4) 1.1427 0.296750
63. B(H 49,C 4) 1.0985 0.349050
64. B(H 50,C 7) 1.0914 0.358309
65. B(H 51,C 7) 1.1190 0.323703
66. B(H 52,C 8) 1.0988 0.348656
67. B(H 53,C 8) 1.0890 0.361407
68. B(H 54,C 9) 1.1104 0.334114
69. B(H 55,C 9) 1.1021 0.344497
70. B(H 56,C 12) 1.0946 0.354045
71. B(H 57,C 12) 1.1040 0.342015
72. B(H 58,C 13) 1.1007 0.346203
73. B(H 59,C 13) 1.0965 0.351636
74. B(H 60,C 15) 1.0974 0.350429
75. B(H 61,C 16) 1.0901 0.360005
76. B(H 62,C 18) 1.1025 0.343912
77. B(H 63,C 18) 1.0998 0.347427
78. B(H 64,C 19) 1.0956 0.352723
79. B(H 65,C 19) 1.0979 0.349773
80. B(H 66,C 21) 1.0924 0.356902
81. B(H 67,C 23) 1.0886 0.361930
82. B(H 68,C 25) 1.0779 0.376453
83. B(H 69,C 26) 1.0867 0.364428
84. B(H 70,C 33) 1.1171 0.326031
85. A(C 1,C 0,C 27) 118.1284 0.405249
86. A(C 27,C 0,H 43) 121.2042 0.325601
87. A(C 1,C 0,H 43) 120.1890 0.359915
88. A(C 0,C 1,C 2) 117.6196 0.404990
89. A(C 0,C 1,H 44) 121.3366 0.358536
90. A(C 2,C 1,H 44) 120.8623 0.324204
91. A(C 33,C 2,H 45) 114.6571 0.310244
92. A(C 3,C 2,C 33) 103.7403 0.343034
93. A(C 1,C 2,H 45) 103.5921 0.321947
94. A(C 1,C 2,C 33) 103.9366 0.350888
95. A(C 1,C 2,C 3) 124.5431 0.356471
96. A(C 3,C 2,H 45) 106.8852 0.314960
97. A(C 2,C 3,C 4) 103.4313 0.348867
98. A(C 4,C 3,H 46) 111.8985 0.317239
99. A(C 2,C 3,H 47) 109.1025 0.317313
100. A(C 4,C 3,H 47) 109.8000 0.317681
101. A(C 2,C 3,H 46) 114.3941 0.316871
102. A(H 46,C 3,H 47) 108.1090 0.289525
103. A(C 3,C 4,H 48) 95.4934 0.308386
104. A(C 3,C 4,H 49) 126.5099 0.316596
105. A(C 5,C 4,H 48) 108.4649 0.306974
106. A(C 3,C 4,C 5) 104.1365 0.347611
107. A(H 48,C 4,H 49) 85.2596 0.280833
108. A(C 5,C 4,H 49) 126.3389 0.315131
109. A(C 4,C 5,C 6) 149.1268 0.377460
110. A(C 4,C 5,C 32) 97.8798 0.423565
111. A(C 6,C 5,C 32) 97.9453 0.464599
112. A(C 7,C 6,C 35) 103.0982 0.342996
113. A(C 5,C 6,C 35) 113.4701 0.426715
114. A(C 5,C 6,C 7) 120.4600 0.332559
115. A(C 6,C 7,H 51) 111.5538 0.276702
116. A(C 8,C 7,H 50) 111.5983 0.322256
117. A(C 6,C 7,H 50) 114.0681 0.281067
118. A(C 6,C 7,C 8) 109.4990 0.311464
119. A(H 50,C 7,H 51) 104.8723 0.285807
120. A(C 8,C 7,H 51) 104.7954 0.316955
121. A(C 7,C 8,C 9) 105.8187 0.368645
122. A(C 9,C 8,H 52) 108.4019 0.328947
123. A(C 7,C 8,H 52) 115.5071 0.320819
124. A(C 9,C 8,H 53) 109.7577 0.330905
125. A(H 52,C 8,H 53) 108.4788 0.289534
126. A(C 7,C 8,H 53) 108.7767 0.322711
127. A(C 8,C 9,H 55) 112.9430 0.328296
128. A(C 10,C 9,H 55) 112.9527 0.312355
129. A(C 8,C 9,C 10) 104.6230 0.359168
130. A(C 10,C 9,H 54) 111.2737 0.310813
131. A(C 8,C 9,H 54) 111.6119 0.326644
132. A(H 54,C 9,H 55) 103.6527 0.285467
133. A(C 11,C 10,C 35) 115.8466 0.452002
134. A(C 9,C 10,C 35) 117.0425 0.387973
135. A(C 9,C 10,C 11) 108.9369 0.395176
136. A(C 10,C 11,C 37) 110.7751 0.452651
137. A(C 12,C 11,C 37) 128.0025 0.411068
138. A(C 10,C 11,C 12) 114.0964 0.418239
139. A(H 56,C 12,H 57) 103.5140 0.287735
140. A(C 13,C 12,H 57) 107.0896 0.325915
141. A(C 11,C 12,C 13) 113.3349 0.377100
142. A(C 11,C 12,H 57) 109.1010 0.328787
143. A(C 13,C 12,H 56) 113.2010 0.327776
144. A(C 11,C 12,H 56) 110.0217 0.330670
145. A(C 12,C 13,C 14) 115.3105 0.370637
146. A(H 58,C 13,H 59) 106.7733 0.287975
147. A(C 12,C 13,H 59) 108.1523 0.327408
148. A(C 14,C 13,H 59) 111.5839 0.324884
149. A(C 14,C 13,H 58) 107.3584 0.324054
150. A(C 12,C 13,H 58) 107.2462 0.326569
151. A(C 13,C 14,C 15) 116.0321 0.403726
152. A(C 15,C 14,C 38) 121.1672 0.426795
153. A(C 13,C 14,C 38) 122.4094 0.388081
154. A(C 14,C 15,C 16) 118.6739 0.441502
155. A(C 16,C 15,H 60) 120.6098 0.352991
156. A(C 14,C 15,H 60) 120.6873 0.355210
157. A(C 15,C 16,H 61) 117.9353 0.354607
158. A(C 17,C 16,H 61) 121.5321 0.346413
159. A(C 15,C 16,C 17) 120.4471 0.427779
160. A(C 18,C 17,C 39) 117.8493 0.398541
161. A(C 16,C 17,C 39) 122.4732 0.418229
162. A(C 16,C 17,C 18) 119.6714 0.397693
163. A(C 19,C 18,H 62) 109.4945 0.313828
164. A(C 19,C 18,H 63) 110.4165 0.314346
165. A(H 62,C 18,H 63) 104.8586 0.287136
166. A(C 17,C 18,H 63) 108.9373 0.329079
167. A(C 17,C 18,H 62) 106.2296 0.328527
168. A(C 17,C 18,C 19) 116.2290 0.361422
169. A(C 20,C 19,H 65) 107.2697 0.319976
170. A(C 20,C 19,H 64) 110.3188 0.320416
171. A(C 18,C 19,C 20) 119.8820 0.350694
172. A(C 18,C 19,H 64) 106.7163 0.315119
173. A(H 64,C 19,H 65) 106.7499 0.288577
174. A(C 18,C 19,H 65) 105.1208 0.314690
175. A(C 19,C 20,C 21) 125.4898 0.372183
176. A(C 21,C 20,C 40) 117.8506 0.411517
177. A(C 19,C 20,C 40) 116.6568 0.394023
178. A(C 20,C 21,C 22) 127.5419 0.377813
179. A(C 22,C 21,H 66) 116.0919 0.325646
180. A(C 20,C 21,H 66) 116.2602 0.334341
181. A(C 21,C 22,C 23) 137.6030 0.356855
182. A(C 23,C 22,C 42) 110.5608 0.393648
183. A(C 21,C 22,C 42) 111.8306 0.405843
184. A(C 22,C 23,C 24) 131.4823 0.348897
185. A(C 24,C 23,H 67) 113.0970 0.319344
186. A(C 22,C 23,H 67) 115.3570 0.317259
187. A(C 23,C 24,C 29) 111.3305 0.402676
188. A(C 23,C 24,C 25) 139.6629 0.360524
189. A(C 25,C 24,C 29) 109.0058 0.413743
190. A(C 24,C 25,C 26) 130.0132 0.380729
191. A(C 26,C 25,H 68) 113.0908 0.338698
192. A(C 24,C 25,H 68) 116.8513 0.329604
193. A(C 25,C 26,C 27) 119.2016 0.424589
194. A(C 27,C 26,H 69) 117.3800 0.363751
195. A(C 25,C 26,H 69) 123.2251 0.336870
196. A(C 26,C 27,C 28) 109.4256 0.447182
197. A(C 0,C 27,C 28) 121.0517 0.397638
198. A(C 0,C 27,C 26) 128.8092 0.409529
199. A(C 29,C 28,C 33) 118.3498 0.387153
200. A(C 27,C 28,C 33) 107.6824 0.420188
201. A(C 27,C 28,C 29) 133.9640 0.399492
202. A(C 28,C 29,C 30) 126.8880 0.379624
203. A(C 24,C 29,C 30) 115.7553 0.425689
204. A(C 24,C 29,C 28) 117.3417 0.412828
205. A(C 31,C 30,C 42) 111.6439 0.421136
206. A(C 29,C 30,C 42) 134.3128 0.392619
207. A(C 29,C 30,C 31) 113.5973 0.419548
208. A(C 32,C 31,C 34) 119.3500 0.400352
209. A(C 30,C 31,C 34) 123.3350 0.422504
210. A(C 30,C 31,C 32) 116.5994 0.426576
211. A(C 31,C 32,C 33) 134.3034 0.403371
212. A(C 5,C 32,C 33) 110.1332 0.458607
213. A(C 5,C 32,C 31) 111.1477 0.459528
214. A(C 28,C 33,C 32) 106.3165 0.404800
215. A(C 2,C 33,C 32) 123.6858 0.368284
216. A(C 2,C 33,C 28) 110.4844 0.370252
217. A(C 32,C 33,H 70) 99.3118 0.334988
218. A(C 28,C 33,H 70) 111.4297 0.336722
219. A(C 2,C 33,H 70) 104.9052 0.308078
220. A(C 35,C 34,C 36) 115.4664 0.435906
221. A(C 31,C 34,C 36) 125.6509 0.408457
222. A(C 31,C 34,C 35) 113.6311 0.423027
223. A(C 10,C 35,C 34) 114.2087 0.447571
224. A(C 6,C 35,C 34) 110.6352 0.446418
225. A(C 6,C 35,C 10) 118.6218 0.442323
226. A(C 37,C 36,C 41) 125.4789 0.436500
227. A(C 34,C 36,C 41) 114.0003 0.439169
228. A(C 34,C 36,C 37) 119.5804 0.418247
229. A(C 36,C 37,C 38) 121.8296 0.428211
230. A(C 11,C 37,C 38) 118.0451 0.442941
231. A(C 11,C 37,C 36) 118.0711 0.429926
232. A(C 37,C 38,C 39) 116.5013 0.433351
233. A(C 14,C 38,C 39) 121.5606 0.417765
234. A(C 14,C 38,C 37) 121.2106 0.425221
235. A(C 38,C 39,C 40) 119.7933 0.408558
236. A(C 17,C 39,C 40) 124.6063 0.405420
237. A(C 17,C 39,C 38) 115.0598 0.422408
238. A(C 39,C 40,C 41) 122.2178 0.398908
239. A(C 20,C 40,C 41) 115.6692 0.420683
240. A(C 20,C 40,C 39) 121.6258 0.413584
241. A(C 40,C 41,C 42) 125.6389 0.385106
242. A(C 36,C 41,C 42) 120.9095 0.408881
243. A(C 36,C 41,C 40) 113.0146 0.431113
244. A(C 30,C 42,C 41) 123.8575 0.379628
245. A(C 22,C 42,C 41) 120.2169 0.404867
246. A(C 22,C 42,C 30) 115.6269 0.420571
247. D(C 2,C 1,C 0,C 27) 15.9375 0.033420
248. D(H 44,C 1,C 0,C 27) -159.2062 0.033420
249. D(H 44,C 1,C 0,H 43) 12.9546 0.033420
250. D(C 2,C 1,C 0,H 43) -171.9016 0.033420
251. D(C 3,C 2,C 1,H 44) -40.5089 0.010657
252. D(C 33,C 2,C 1,C 0) 26.4230 0.010657
253. D(C 33,C 2,C 1,H 44) -158.4090 0.010657
254. D(H 45,C 2,C 1,H 44) 81.4439 0.010657
255. D(H 45,C 2,C 1,C 0) -93.7241 0.010657
256. D(C 3,C 2,C 1,C 0) 144.3231 0.010657
257. D(H 46,C 3,C 2,C 33) -165.4826 0.008878
258. D(C 4,C 3,C 2,C 33) -43.5218 0.008878
259. D(C 4,C 3,C 2,C 1) -161.5130 0.008878
260. D(H 47,C 3,C 2,C 33) 73.3030 0.008878
261. D(H 46,C 3,C 2,C 1) 76.5263 0.008878
262. D(H 47,C 3,C 2,H 45) -165.1601 0.008878
263. D(C 4,C 3,C 2,H 45) 78.0151 0.008878
264. D(H 47,C 3,C 2,C 1) -44.6881 0.008878
265. D(H 46,C 3,C 2,H 45) -43.9457 0.008878
266. D(H 48,C 4,C 3,C 2) -35.9759 0.008993
267. D(C 5,C 4,C 3,C 2) 74.6549 0.008993
268. D(H 48,C 4,C 3,H 47) -152.3084 0.008993
269. D(H 49,C 4,C 3,C 2) -124.1361 0.008993
270. D(H 49,C 4,C 3,H 46) -0.5191 0.008993
271. D(H 49,C 4,C 3,H 47) 119.5314 0.008993
272. D(C 5,C 4,C 3,H 46) -161.7281 0.008993
273. D(C 5,C 4,C 3,H 47) -41.6776 0.008993
274. D(H 48,C 4,C 3,H 46) 87.6412 0.008993
275. D(C 6,C 5,C 4,H 48) -108.8355 0.008028
276. D(C 6,C 5,C 4,H 49) -10.9338 0.008028
277. D(C 6,C 5,C 4,C 3) 150.3180 0.008028
278. D(C 32,C 5,C 4,H 48) 11.3926 0.008028
279. D(C 32,C 5,C 4,H 49) 109.2943 0.008028
280. D(C 32,C 5,C 4,C 3) -89.4539 0.008028
281. D(C 35,C 6,C 5,C 4) 35.0275 0.019838
282. D(C 35,C 6,C 5,C 32) -85.1850 0.019838
283. D(C 7,C 6,C 5,C 4) 157.8452 0.019838
284. D(C 7,C 6,C 5,C 32) 37.6327 0.019838
285. D(H 51,C 7,C 6,C 35) 59.5749 0.002840
286. D(H 50,C 7,C 6,C 5) 50.4955 0.002840
287. D(C 8,C 7,C 6,C 35) -55.9650 0.002840
288. D(C 8,C 7,C 6,C 5) 176.3574 0.002840
289. D(H 51,C 7,C 6,C 5) -68.1027 0.002840
290. D(H 50,C 7,C 6,C 35) 178.1731 0.002840
291. D(H 53,C 8,C 7,H 51) -172.5924 0.010458
292. D(H 53,C 8,C 7,H 50) 74.4482 0.010458
293. D(H 52,C 8,C 7,H 51) 65.1901 0.010458
294. D(H 52,C 8,C 7,C 6) -175.0334 0.010458
295. D(H 52,C 8,C 7,H 50) -47.7693 0.010458
296. D(C 9,C 8,C 7,H 51) -54.7253 0.010458
297. D(H 53,C 8,C 7,C 6) -52.8159 0.010458
298. D(C 9,C 8,C 7,H 50) -167.6847 0.010458
299. D(C 9,C 8,C 7,C 6) 65.0512 0.010458
300. D(H 55,C 9,C 8,H 53) -68.4196 0.013990
301. D(H 55,C 9,C 8,C 7) 174.3709 0.013990
302. D(H 55,C 9,C 8,H 52) 49.9025 0.013990
303. D(H 54,C 9,C 8,H 52) -66.4180 0.013990
304. D(H 54,C 9,C 8,H 53) 175.2599 0.013990
305. D(C 10,C 9,C 8,H 53) 54.8164 0.013990
306. D(H 54,C 9,C 8,C 7) 58.0504 0.013990
307. D(C 10,C 9,C 8,H 52) 173.1385 0.013990
308. D(C 10,C 9,C 8,C 7) -62.3930 0.013990
309. D(C 11,C 10,C 9,C 8) -166.5335 0.007470
310. D(C 11,C 10,C 9,H 54) 72.7980 0.007470
311. D(C 35,C 10,C 9,H 55) -177.1418 0.007470
312. D(C 35,C 10,C 9,C 8) 59.6284 0.007470
313. D(C 11,C 10,C 9,H 55) -43.3037 0.007470
314. D(C 35,C 10,C 9,H 54) -61.0401 0.007470
315. D(C 37,C 11,C 10,C 35) 56.6900 0.037911
316. D(C 37,C 11,C 10,C 9) -77.7609 0.037911
317. D(C 12,C 11,C 10,C 35) -150.3051 0.037911
318. D(C 12,C 11,C 10,C 9) 75.2439 0.037911
319. D(H 57,C 12,C 11,C 37) 133.6590 0.013496
320. D(H 57,C 12,C 11,C 10) -13.7531 0.013496
321. D(H 56,C 12,C 11,C 37) -113.4240 0.013496
322. D(H 56,C 12,C 11,C 10) 99.1639 0.013496
323. D(C 13,C 12,C 11,C 37) 14.4443 0.013496
324. D(C 13,C 12,C 11,C 10) -132.9678 0.013496
325. D(H 59,C 13,C 12,H 56) -13.4885 0.013019
326. D(H 58,C 13,C 12,H 57) -14.8706 0.013019
327. D(H 58,C 13,C 12,H 56) -128.3090 0.013019
328. D(H 58,C 13,C 12,C 11) 105.4923 0.013019
329. D(H 59,C 13,C 12,C 11) -139.6872 0.013019
330. D(C 14,C 13,C 12,H 57) -134.3676 0.013019
331. D(C 14,C 13,C 12,H 56) 112.1940 0.013019
332. D(H 59,C 13,C 12,H 57) 99.9499 0.013019
333. D(C 14,C 13,C 12,C 11) -14.0047 0.013019
334. D(C 38,C 14,C 13,H 58) -109.7503 0.011133
335. D(C 38,C 14,C 13,H 59) 133.5821 0.011133
336. D(C 15,C 14,C 13,H 58) 63.1412 0.011133
337. D(C 15,C 14,C 13,H 59) -53.5264 0.011133
338. D(C 38,C 14,C 13,C 12) 9.6849 0.011133
339. D(C 15,C 14,C 13,C 12) -177.4236 0.011133
340. D(H 60,C 15,C 14,C 38) 176.0928 0.030597
341. D(H 60,C 15,C 14,C 13) 3.1059 0.030597
342. D(C 16,C 15,C 14,C 38) -1.9610 0.030597
343. D(C 16,C 15,C 14,C 13) -174.9478 0.030597
344. D(H 61,C 16,C 15,C 14) -178.2830 0.028268
345. D(C 17,C 16,C 15,H 60) -173.0261 0.028268
346. D(C 17,C 16,C 15,C 14) 5.0292 0.028268
347. D(H 61,C 16,C 15,H 60) 3.6617 0.028268
348. D(C 39,C 17,C 16,H 61) -177.6804 0.021125
349. D(C 39,C 17,C 16,C 15) -1.1136 0.021125
350. D(C 18,C 17,C 16,H 61) 3.2375 0.021125
351. D(C 18,C 17,C 16,C 15) 179.8042 0.021125
352. D(H 63,C 18,C 17,C 39) 137.8910 0.013227
353. D(H 62,C 18,C 17,C 39) -109.6369 0.013227
354. D(H 62,C 18,C 17,C 16) 69.4873 0.013227
355. D(H 63,C 18,C 17,C 16) -42.9847 0.013227
356. D(C 19,C 18,C 17,C 39) 12.4278 0.013227
357. D(C 19,C 18,C 17,C 16) -168.4479 0.013227
358. D(H 65,C 19,C 18,H 63) 116.6248 0.008384
359. D(H 65,C 19,C 18,C 17) -118.6650 0.008384
360. D(H 64,C 19,C 18,H 63) 3.4927 0.008384
361. D(H 64,C 19,C 18,H 62) -111.4703 0.008384
362. D(H 64,C 19,C 18,C 17) 128.2028 0.008384
363. D(C 20,C 19,C 18,H 63) -122.7158 0.008384
364. D(H 65,C 19,C 18,H 62) 1.6618 0.008384
365. D(C 20,C 19,C 18,H 62) 122.3212 0.008384
366. D(C 20,C 19,C 18,C 17) 1.9943 0.008384
367. D(C 40,C 20,C 19,H 65) 104.3857 0.009461
368. D(C 40,C 20,C 19,H 64) -139.7054 0.009461
369. D(C 40,C 20,C 19,C 18) -15.1978 0.009461
370. D(C 21,C 20,C 19,H 65) -76.2497 0.009461
371. D(C 21,C 20,C 19,H 64) 39.6592 0.009461
372. D(C 21,C 20,C 19,C 18) 164.1667 0.009461
373. D(C 22,C 21,C 20,C 19) -176.5226 0.013996
374. D(H 66,C 21,C 20,C 40) 178.9193 0.013996
375. D(H 66,C 21,C 20,C 19) -0.4384 0.013996
376. D(C 22,C 21,C 20,C 40) 2.8352 0.013996
377. D(C 42,C 22,C 21,H 66) 173.0963 0.010310
378. D(C 42,C 22,C 21,C 20) -10.8139 0.010310
379. D(C 23,C 22,C 21,H 66) -7.8879 0.010310
380. D(C 23,C 22,C 21,C 20) 168.2020 0.010310
381. D(H 67,C 23,C 22,C 42) -177.6676 0.007546
382. D(H 67,C 23,C 22,C 21) 3.3081 0.007546
383. D(C 24,C 23,C 22,C 42) 5.4824 0.007546
384. D(C 24,C 23,C 22,C 21) -173.5418 0.007546
385. D(C 29,C 24,C 23,H 67) 171.9162 0.008095
386. D(C 29,C 24,C 23,C 22) -11.1784 0.008095
387. D(C 25,C 24,C 23,H 67) -8.4597 0.008095
388. D(C 25,C 24,C 23,C 22) 168.4457 0.008095
389. D(H 68,C 25,C 24,C 29) -176.9927 0.010702
390. D(H 68,C 25,C 24,C 23) 3.3776 0.010702
391. D(C 26,C 25,C 24,C 29) 0.3824 0.010702
392. D(C 26,C 25,C 24,C 23) -179.2473 0.010702
393. D(H 69,C 26,C 25,H 68) -7.2323 0.014688
394. D(H 69,C 26,C 25,C 24) 175.3135 0.014688
395. D(C 27,C 26,C 25,H 68) 167.5779 0.014688
396. D(C 27,C 26,C 25,C 24) -9.8763 0.014688
397. D(C 28,C 27,C 26,H 69) -174.7503 0.038026
398. D(C 28,C 27,C 26,C 25) 10.1380 0.038026
399. D(C 0,C 27,C 26,H 69) 15.0059 0.038026
400. D(C 0,C 27,C 26,C 25) -160.1058 0.038026
401. D(C 28,C 27,C 0,H 43) 161.5073 0.009953
402. D(C 28,C 27,C 0,C 1) -26.4153 0.009953
403. D(C 26,C 27,C 0,H 43) -29.2436 0.009953
404. D(C 26,C 27,C 0,C 1) 142.8338 0.009953
405. D(C 33,C 28,C 27,C 26) 174.8881 0.026537
406. D(C 33,C 28,C 27,C 0) -13.9784 0.026537
407. D(C 29,C 28,C 27,C 26) -4.3662 0.026537
408. D(C 29,C 28,C 27,C 0) 166.7673 0.026537
409. D(C 30,C 29,C 28,C 33) -5.3995 0.010455
410. D(C 30,C 29,C 28,C 27) 173.7932 0.010455
411. D(C 24,C 29,C 28,C 33) 176.0704 0.010455
412. D(C 24,C 29,C 28,C 27) -4.7369 0.010455
413. D(C 30,C 29,C 24,C 25) -172.9230 0.039621
414. D(C 30,C 29,C 24,C 23) 6.8197 0.039621
415. D(C 28,C 29,C 24,C 25) 5.7718 0.039621
416. D(C 28,C 29,C 24,C 23) -174.4856 0.039621
417. D(C 42,C 30,C 29,C 28) -177.4538 0.014564
418. D(C 42,C 30,C 29,C 24) 1.0966 0.014564
419. D(C 31,C 30,C 29,C 28) -5.9664 0.014564
420. D(C 31,C 30,C 29,C 24) 172.5839 0.014564
421. D(C 34,C 31,C 30,C 42) 5.4822 0.033191
422. D(C 34,C 31,C 30,C 29) -167.9745 0.033191
423. D(C 32,C 31,C 30,C 42) 175.7059 0.033191
424. D(C 32,C 31,C 30,C 29) 2.2491 0.033191
425. D(C 33,C 32,C 31,C 34) -173.8807 0.017546
426. D(C 33,C 32,C 31,C 30) 15.4862 0.017546
427. D(C 5,C 32,C 31,C 34) -20.5990 0.017546
428. D(C 5,C 32,C 31,C 30) 168.7679 0.017546
429. D(C 33,C 32,C 5,C 6) -137.9048 0.083121
430. D(C 33,C 32,C 5,C 4) 68.6891 0.083121
431. D(C 31,C 32,C 5,C 6) 62.1367 0.083121
432. D(C 31,C 32,C 5,C 4) -91.2694 0.083121
433. D(H 70,C 33,C 32,C 5) 65.6731 0.018598
434. D(C 28,C 33,C 32,C 31) -25.1463 0.018598
435. D(C 28,C 33,C 32,C 5) -178.6196 0.018598
436. D(C 2,C 33,C 32,C 5) -49.3224 0.018598
437. D(H 70,C 33,C 28,C 29) 124.3244 0.019817
438. D(H 70,C 33,C 28,C 27) -55.0657 0.019817
439. D(C 32,C 33,C 28,C 29) 17.1061 0.019817
440. D(C 32,C 33,C 28,C 27) -162.2841 0.019817
441. D(C 2,C 33,C 28,C 29) -119.4694 0.019817
442. D(C 2,C 33,C 28,C 27) 61.1404 0.019817
443. D(H 70,C 33,C 2,H 45) 163.6864 0.007535
444. D(H 70,C 33,C 2,C 3) -80.1297 0.007535
445. D(H 70,C 33,C 2,C 1) 51.3316 0.007535
446. D(C 32,C 33,C 2,H 45) -84.0635 0.007535
447. D(C 32,C 33,C 2,C 3) 32.1204 0.007535
448. D(C 2,C 33,C 32,C 31) 104.1509 0.018598
449. D(C 32,C 33,C 2,C 1) 163.5817 0.007535
450. D(C 28,C 33,C 2,H 45) 43.4851 0.007535
451. D(C 28,C 33,C 2,C 3) 159.6691 0.007535
452. D(H 70,C 33,C 32,C 31) -140.8536 0.018598
453. D(C 28,C 33,C 2,C 1) -68.8697 0.007535
454. D(C 36,C 34,C 31,C 32) -169.7370 0.015750
455. D(C 36,C 34,C 31,C 30) 0.2316 0.015750
456. D(C 35,C 34,C 31,C 32) -16.6847 0.015750
457. D(C 35,C 34,C 31,C 30) 153.2839 0.015750
458. D(C 10,C 35,C 34,C 31) -135.9020 0.033691
459. D(C 6,C 35,C 34,C 36) 156.9574 0.033691
460. D(C 6,C 35,C 34,C 31) 1.0288 0.033691
461. D(C 34,C 35,C 10,C 11) -56.4282 0.030190
462. D(C 34,C 35,C 10,C 9) 74.2752 0.030190
463. D(C 6,C 35,C 10,C 11) 170.2938 0.030190
464. D(C 6,C 35,C 10,C 9) -59.0029 0.030190
465. D(C 34,C 35,C 6,C 7) -83.3357 0.029283
466. D(C 34,C 35,C 6,C 5) 48.6116 0.029283
467. D(C 10,C 35,C 6,C 7) 51.4675 0.029283
468. D(C 10,C 35,C 34,C 36) 20.0267 0.033691
469. D(C 10,C 35,C 6,C 5) -176.5853 0.029283
470. D(C 41,C 36,C 34,C 35) -159.4435 0.022163
471. D(C 41,C 36,C 34,C 31) -6.8214 0.022163
472. D(C 37,C 36,C 34,C 35) 10.0627 0.022163
473. D(C 37,C 36,C 34,C 31) 162.6849 0.022163
474. D(C 38,C 37,C 36,C 34) -171.8735 0.020661
475. D(C 11,C 37,C 36,C 41) 159.7132 0.020661
476. D(C 11,C 37,C 36,C 34) -8.4972 0.020661
477. D(C 38,C 37,C 11,C 12) -7.6089 0.030706
478. D(C 38,C 37,C 11,C 10) 140.6656 0.030706
479. D(C 36,C 37,C 11,C 12) -171.6229 0.030706
480. D(C 38,C 37,C 36,C 41) -3.6630 0.020661
481. D(C 36,C 37,C 11,C 10) -23.3484 0.030706
482. D(C 39,C 38,C 37,C 36) -6.0177 0.029273
483. D(C 39,C 38,C 37,C 11) -169.3981 0.029273
484. D(C 14,C 38,C 37,C 36) 164.3565 0.029273
485. D(C 14,C 38,C 37,C 11) 0.9761 0.029273
486. D(C 39,C 38,C 14,C 15) -5.2819 0.019062
487. D(C 39,C 38,C 14,C 13) 167.2513 0.019062
488. D(C 37,C 38,C 14,C 15) -175.1672 0.019062
489. D(C 37,C 38,C 14,C 13) -2.6339 0.019062
490. D(C 40,C 39,C 38,C 14) -163.2094 0.023729
491. D(C 17,C 39,C 38,C 37) 179.0814 0.023729
492. D(C 17,C 39,C 38,C 14) 8.7436 0.023729
493. D(C 40,C 39,C 17,C 18) -15.0803 0.021663
494. D(C 40,C 39,C 17,C 16) 165.8217 0.021663
495. D(C 38,C 39,C 17,C 18) 173.4074 0.021663
496. D(C 40,C 39,C 38,C 37) 7.1285 0.023729
497. D(C 38,C 39,C 17,C 16) -5.6906 0.021663
498. D(C 41,C 40,C 20,C 21) 6.7634 0.027451
499. D(C 41,C 40,C 20,C 19) -173.8218 0.027451
500. D(C 39,C 40,C 20,C 21) -165.3963 0.027451
501. D(C 39,C 40,C 20,C 19) 14.0186 0.027451
502. D(C 41,C 40,C 39,C 38) 0.5134 0.014799
503. D(C 41,C 40,C 39,C 17) -170.6239 0.014799
504. D(C 20,C 40,C 39,C 38) 172.1572 0.014799
505. D(C 20,C 40,C 39,C 17) 1.0199 0.014799
506. D(C 42,C 41,C 40,C 39) 163.2500 0.017933
507. D(C 42,C 41,C 40,C 20) -8.8587 0.017933
508. D(C 36,C 41,C 40,C 39) -9.1752 0.017933
509. D(C 36,C 41,C 40,C 20) 178.7161 0.017933
510. D(C 42,C 41,C 36,C 37) -161.9457 0.036858
511. D(C 42,C 41,C 36,C 34) 6.8385 0.036858
512. D(C 40,C 41,C 36,C 37) 10.8813 0.036858
513. D(C 40,C 41,C 36,C 34) 179.6656 0.036858
514. D(C 30,C 42,C 41,C 36) -1.2309 0.010052
515. D(C 22,C 42,C 41,C 40) 0.3407 0.010052
516. D(C 22,C 42,C 41,C 36) 172.2111 0.010052
517. D(C 41,C 42,C 30,C 31) -5.1364 0.015189
518. D(C 41,C 42,C 30,C 29) 166.4720 0.015189
519. D(C 22,C 42,C 30,C 31) -178.8522 0.015189
520. D(C 22,C 42,C 30,C 29) -7.2439 0.015189
521. D(C 41,C 42,C 22,C 23) -170.7821 0.032656
522. D(C 41,C 42,C 22,C 21) 8.5092 0.032656
523. D(C 30,C 42,C 22,C 23) 3.1798 0.032656
524. D(C 30,C 42,C 41,C 40) -173.1013 0.010052
525. D(C 30,C 42,C 22,C 21) -177.5289 0.032656
-----------------------------------------------------------------
Number of atoms .... 71
Number of degrees of freedom .... 525
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.808500 -2.722900 2.905020
C 5.501420 -1.400380 2.783850
C 6.602730 -0.387220 3.087550
C 6.794960 0.967080 2.330110
C 8.267680 1.364150 2.665030
C 9.135100 0.398310 1.783100
C 10.340860 0.151880 1.054330
C 10.870650 -1.508320 0.728390
C 12.138240 -1.481130 -0.144370
C 13.199500 -0.841270 0.696860
C 12.662670 0.619510 0.973510
C 13.667800 1.368470 1.467490
C 14.672820 1.789890 0.446490
C 16.098560 1.574080 0.887260
C 16.285290 1.294250 2.370220
C 17.583250 1.149730 2.797960
C 17.812440 0.789160 4.114690
C 16.725380 0.470160 4.974120
C 16.993280 0.078400 6.393010
C 15.778660 -0.525040 7.188480
C 14.419740 -0.725530 6.482390
C 13.310350 -1.564990 6.979690
C 11.985530 -1.853230 6.290760
C 10.777100 -2.836260 6.469680
C 9.522560 -3.100070 5.585920
C 8.386280 -4.094840 5.460730
C 7.277970 -4.147920 4.495350
C 7.071360 -3.100730 3.673810
C 8.146360 -2.220600 3.766090
C 9.395860 -2.169110 4.627930
C 10.512480 -1.217460 4.509190
C 10.415760 -0.394660 3.425660
C 9.234050 -0.541530 2.604250
C 7.946210 -1.181080 2.788180
C 11.513300 0.448650 2.957260
C 11.456110 0.729520 1.625680
C 12.800530 0.527490 3.541280
C 13.878250 1.086720 2.795510
C 15.180210 1.037960 3.249970
C 15.374050 0.525360 4.545670
C 14.242720 -0.066350 5.273730
C 12.920440 -0.154760 4.700970
C 11.792370 -1.048330 5.204110
H 5.102130 -3.480820 2.574530
H 4.483470 -1.071330 2.556870
H 6.441160 -0.139340 4.152430
H 6.085450 1.750380 2.616930
H 6.693490 0.793620 1.255980
H 8.249570 0.960110 3.733730
H 8.602950 2.304500 3.123290
H 10.097760 -2.145070 0.294510
H 11.181150 -2.032510 1.667000
H 12.504340 -2.462050 -0.477700
H 11.945560 -0.867720 -1.023320
H 13.360930 -1.397330 1.644330
H 14.191710 -0.850870 0.217320
H 14.471790 2.816480 0.124180
H 14.524200 1.197040 -0.472920
H 16.481450 0.700730 0.337510
H 16.691080 2.437420 0.561960
H 18.420740 1.285660 2.101940
H 18.846720 0.705740 4.448700
H 17.350480 0.988900 6.901880
H 17.848810 -0.612210 6.417140
H 16.124550 -1.469420 7.623130
H 15.612410 0.166220 8.025110
H 13.484310 -2.086220 7.923860
H 10.831940 -3.489070 7.339120
H 8.337090 -4.873870 6.204090
H 6.556880 -4.960230 4.460680
H 7.807190 -1.605310 1.764210
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 10.976474 -5.145535 5.489692
1 C 6.0000 0 12.011 10.396177 -2.646335 5.260714
2 C 6.0000 0 12.011 12.477351 -0.731740 5.834624
3 C 6.0000 0 12.011 12.840613 1.827516 4.403270
4 C 6.0000 0 12.011 15.623651 2.577870 5.036177
5 C 6.0000 0 12.011 17.262837 0.752697 3.369571
6 C 6.0000 0 12.011 19.541393 0.287012 1.992395
7 C 6.0000 0 12.011 20.542551 -2.850312 1.376458
8 C 6.0000 0 12.011 22.937949 -2.798930 -0.272820
9 C 6.0000 0 12.011 24.943440 -1.589770 1.316875
10 C 6.0000 0 12.011 23.928978 1.170704 1.839667
11 C 6.0000 0 12.011 25.828399 2.586034 2.773154
12 C 6.0000 0 12.011 27.727611 3.382402 0.843744
13 C 6.0000 0 12.011 30.421870 2.974580 1.676678
14 C 6.0000 0 12.011 30.774738 2.445778 4.479067
15 C 6.0000 0 12.011 33.227527 2.172675 5.287378
16 C 6.0000 0 12.011 33.660633 1.491296 7.775637
17 C 6.0000 0 12.011 31.606388 0.888474 9.399725
18 C 6.0000 0 12.011 32.112645 0.148155 12.081038
19 C 6.0000 0 12.011 29.817346 -0.992182 13.584259
20 C 6.0000 0 12.011 27.249360 -1.371053 12.249942
21 C 6.0000 0 12.011 25.152916 -2.957403 13.189703
22 C 6.0000 0 12.011 22.649369 -3.502097 11.887814
23 C 6.0000 0 12.011 20.365768 -5.359755 12.225923
24 C 6.0000 0 12.011 17.995030 -5.858283 10.555859
25 C 6.0000 0 12.011 15.847772 -7.738126 10.319284
26 C 6.0000 0 12.011 13.753370 -7.838433 8.494980
27 C 6.0000 0 12.011 13.362934 -5.859531 6.942495
28 C 6.0000 0 12.011 15.394389 -4.196326 7.116879
29 C 6.0000 0 12.011 17.755602 -4.099024 8.745520
30 C 6.0000 0 12.011 19.865708 -2.300666 8.521134
31 C 6.0000 0 12.011 19.682934 -0.745799 6.473559
32 C 6.0000 0 12.011 17.449826 -1.023343 4.921319
33 C 6.0000 0 12.011 15.016161 -2.231918 5.268897
34 C 6.0000 0 12.011 21.756984 0.847826 5.588412
35 C 6.0000 0 12.011 21.648910 1.378593 3.072090
36 C 6.0000 0 12.011 24.189496 0.996812 6.692049
37 C 6.0000 0 12.011 26.226092 2.053603 5.282748
38 C 6.0000 0 12.011 28.686440 1.961460 6.141553
39 C 6.0000 0 12.011 29.052744 0.992787 8.590071
40 C 6.0000 0 12.011 26.914840 -0.125383 9.965905
41 C 6.0000 0 12.011 24.416093 -0.292454 8.883546
42 C 6.0000 0 12.011 22.284350 -1.981057 9.834343
43 H 1.0000 0 1.008 9.641628 -6.577797 4.865157
44 H 1.0000 0 1.008 8.472530 -2.024520 4.831784
45 H 1.0000 0 1.008 12.172028 -0.263314 7.846955
46 H 1.0000 0 1.008 11.499834 3.307739 4.945281
47 H 1.0000 0 1.008 12.648863 1.499724 2.373458
48 H 1.0000 0 1.008 15.589428 1.814345 7.055727
49 H 1.0000 0 1.008 16.257219 4.354874 5.902163
50 H 1.0000 0 1.008 19.082001 -4.053595 0.556543
51 H 1.0000 0 1.008 21.129311 -3.840887 3.150173
52 H 1.0000 0 1.008 23.629778 -4.652600 -0.902722
53 H 1.0000 0 1.008 22.573837 -1.639753 -1.933795
54 H 1.0000 0 1.008 25.248499 -2.640571 3.107333
55 H 1.0000 0 1.008 26.818445 -1.607911 0.410675
56 H 1.0000 0 1.008 27.347720 5.322376 0.234666
57 H 1.0000 0 1.008 27.446760 2.262078 -0.893689
58 H 1.0000 0 1.008 31.145427 1.324188 0.637801
59 H 1.0000 0 1.008 31.541570 4.606056 1.061950
60 H 1.0000 0 1.008 34.810154 2.429545 3.972091
61 H 1.0000 0 1.008 35.615139 1.333655 8.406825
62 H 1.0000 0 1.008 32.787655 1.868750 13.042663
63 H 1.0000 0 1.008 33.729363 -1.156909 12.126637
64 H 1.0000 0 1.008 30.470984 -2.776801 14.405628
65 H 1.0000 0 1.008 29.503179 0.314110 15.165260
66 H 1.0000 0 1.008 25.481653 -3.942384 14.973925
67 H 1.0000 0 1.008 20.469400 -6.593387 13.868927
68 H 1.0000 0 1.008 15.754817 -9.210280 11.724031
69 H 1.0000 0 1.008 12.390707 -9.373476 8.429464
70 H 1.0000 0 1.008 14.753451 -3.033596 3.333874
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:08.293
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.71619804285205
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -107.5034382 -0.107503E+03 0.413E+00 0.53 0.0 T
2 -106.9645254 0.538913E+00 0.344E+00 0.62 1.0 T
3 -106.6621396 0.302386E+00 0.285E+00 0.23 1.0 T
4 -106.8256928 -0.163553E+00 0.236E+00 0.40 1.0 T
5 -107.5405182 -0.714825E+00 0.111E+00 0.55 1.0 T
6 -107.6225288 -0.820106E-01 0.661E-01 0.31 1.0 T
7 -107.6572405 -0.347117E-01 0.412E-01 0.47 1.0 T
8 -107.6586561 -0.141559E-02 0.317E-01 0.43 1.0 T
9 -107.6602521 -0.159605E-02 0.196E-01 0.41 1.0 T
10 -107.6634201 -0.316798E-02 0.660E-02 0.42 1.0 T
11 -107.6637454 -0.325331E-03 0.253E-02 0.42 1.0 T
12 -107.6637438 0.163028E-05 0.174E-02 0.42 1.0 T
13 -107.6637658 -0.219787E-04 0.110E-02 0.42 1.1 T
14 -107.6637735 -0.769261E-05 0.472E-03 0.42 2.5 T
15 -107.6637740 -0.491457E-06 0.241E-03 0.42 4.9 T
16 -107.6637742 -0.285476E-06 0.138E-03 0.42 8.6 T
17 -107.6637744 -0.115204E-06 0.689E-04 0.42 17.2 T
18 -107.6637744 -0.287624E-07 0.244E-04 0.42 48.6 T
*** convergence criteria satisfied after 18 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6747626 -18.3612
... ... ... ...
94 2.0000 -0.3787418 -10.3061
95 2.0000 -0.3670899 -9.9890
96 2.0000 -0.3630067 -9.8779
97 2.0000 -0.3547132 -9.6522
98 2.0000 -0.3309172 -9.0047
99 1.9999 -0.3149229 -8.5695
100 1.9995 -0.3135529 -8.5322 (HOMO)
101 0.0006 -0.2979603 -8.1079 (LUMO)
102 -0.2811104 -7.6494
103 -0.2623821 -7.1398
104 -0.2462188 -6.7000
105 -0.2371489 -6.4531
... ... ...
200 0.8656455 23.5554
-------------------------------------------------------------
HL-Gap 0.0155926 Eh 0.4243 eV
Fermi-level -0.3056557 Eh -8.3173 eV
SCC (total) 0 d, 0 h, 0 min, 0.223 sec
SCC setup ... 0 min, 0.001 sec ( 0.286%)
Dispersion ... 0 min, 0.002 sec ( 0.876%)
classical contributions ... 0 min, 0.000 sec ( 0.158%)
integral evaluation ... 0 min, 0.023 sec ( 10.280%)
iterations ... 0 min, 0.118 sec ( 52.740%)
molecular gradient ... 0 min, 0.079 sec ( 35.273%)
printout ... 0 min, 0.001 sec ( 0.381%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -105.834163157704 Eh ::
:: gradient norm 0.390580667344 Eh/a0 ::
:: HOMO-LUMO gap 0.424295507379 eV ::
::.................................................::
:: SCC energy -107.663774382624 Eh ::
:: -> isotropic ES 0.007145840973 Eh ::
:: -> anisotropic ES 0.014135920447 Eh ::
:: -> anisotropic XC 0.057603867480 Eh ::
:: -> dispersion -0.115524936124 Eh ::
:: repulsion energy 1.827532184789 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -105.834163157704 Eh |
| GRADIENT NORM 0.390580667344 Eh/α |
| HOMO-LUMO GAP 0.424295507379 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:08.546
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.253 sec
* cpu-time: 0 d, 0 h, 0 min, 0.251 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.223 sec
* cpu-time: 0 d, 0 h, 0 min, 0.222 sec
* ratio c/w: 0.994 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -105.834163157700
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -105.834163158 Eh
Current gradient norm .... 0.390580667 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 .... 0.829574206
Lowest eigenvalues of augmented Hessian:
-0.302900319 0.007873468 0.009713251 0.012001307 0.012458799
Length of the computed step .... 0.673112161
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.302900
iter: 1 x= -0.537556 g= 1.547289 f(x)= 0.363080
iter: 2 x= -0.813991 g= 0.536701 f(x)= 0.148363
iter: 3 x= -1.029905 g= 0.232345 f(x)= 0.050167
iter: 4 x= -1.109194 g= 0.140095 f(x)= 0.011108
iter: 5 x= -1.116536 g= 0.118873 f(x)= 0.000873
iter: 6 x= -1.116591 g= 0.117136 f(x)= 0.000006
iter: 7 x= -1.116591 g= 0.117123 f(x)= 0.000000
iter: 8 x= -1.116591 g= 0.117123 f(x)= 0.000000
The output lambda is .... -1.116591 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1041983701 RMS(Int)= 0.0131026646
Iter 1: RMS(Cart)= 0.0019398982 RMS(Int)= 0.0004988294
Iter 2: RMS(Cart)= 0.0000588935 RMS(Int)= 0.0000137889
Iter 3: RMS(Cart)= 0.0000024533 RMS(Int)= 0.0000007503
Iter 4: RMS(Cart)= 0.0000000845 RMS(Int)= 0.0000000262
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0208820334 0.0001000000 NO
MAX gradient 0.2214170058 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.1132128378 0.0040000000 NO
........................................................
Max(Bonds) 0.0599 Max(Angles) 2.04
Max(Dihed) 2.31 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) 1.3631 0.004384 -0.0019 1.3612
2. B(C 2,C 1) 1.5270 0.006014 -0.0019 1.5250
3. B(C 3,C 2) 1.5636 -0.042000 0.0108 1.5744
4. B(C 4,C 3) 1.5616 0.001851 -0.0000 1.5616
5. B(C 5,C 4) 1.5694 0.020563 -0.0076 1.5618
6. B(C 6,C 5) 1.4303 0.019855 -0.0060 1.4243
7. B(C 7,C 6) 1.7729 0.056985 -0.0237 1.7492
8. B(C 8,C 7) 1.5392 -0.002383 0.0003 1.5395
9. B(C 9,C 8) 1.4978 -0.022163 0.0070 1.5048
10. B(C 10,C 9) 1.5807 0.030532 -0.0113 1.5694
11. B(C 11,C 10) 1.3473 -0.093288 0.0276 1.3749
12. B(C 12,C 11) 1.4934 -0.000457 0.0005 1.4938
13. B(C 13,C 12) 1.5078 -0.025234 0.0084 1.5162
14. B(C 14,C 13) 1.5206 0.002038 -0.0013 1.5194
15. B(C 15,C 14) 1.3742 -0.002406 0.0008 1.3750
16. B(C 16,C 15) 1.3843 -0.005272 0.0015 1.3858
17. B(C 17,C 16) 1.4220 0.040677 -0.0130 1.4090
18. B(C 18,C 17) 1.4962 -0.004497 0.0015 1.4977
19. B(C 19,C 18) 1.5723 0.022135 -0.0080 1.5643
20. B(C 20,C 19) 1.5445 0.033152 -0.0118 1.5327
21. B(C 21,C 20) 1.4774 0.083572 -0.0285 1.4489
22. B(C 22,C 21) 1.5208 0.072949 -0.0257 1.4951
23. B(C 23,C 22) 1.5680 0.087499 -0.0326 1.5354
24. B(C 24,C 23) 1.5571 0.081227 -0.0298 1.5273
25. B(C 25,C 24) 1.5154 0.055957 -0.0200 1.4954
26. B(C 26,C 25) 1.4708 0.067488 -0.0232 1.4476
27. B(C 27,C 26) 1.3469 -0.074318 0.0210 1.3679
28. B(C 27,C 0) 1.5260 0.023232 -0.0095 1.5165
29. B(C 28,C 27) 1.3924 0.020278 -0.0059 1.3865
30. B(C 29,C 28) 1.5188 0.070690 -0.0254 1.4933
31. B(C 29,C 24) 1.3418 -0.077687 0.0226 1.3644
32. B(C 30,C 29) 1.4719 0.029093 -0.0102 1.4617
33. B(C 31,C 30) 1.3640 -0.048413 0.0150 1.3790
34. B(C 32,C 31) 1.4466 0.042360 -0.0127 1.4339
35. B(C 32,C 5) 1.2519 -0.221417 0.0599 1.3119
36. B(C 33,C 32) 1.4496 -0.002920 0.0032 1.4529
37. B(C 33,C 28) 1.4412 -0.031955 0.0114 1.4526
38. B(C 33,C 2) 1.5890 0.022533 -0.0094 1.5795
39. B(C 34,C 31) 1.4612 0.001747 -0.0020 1.4592
40. B(C 35,C 34) 1.3621 -0.075734 0.0215 1.3836
41. B(C 35,C 10) 1.3759 -0.031994 0.0108 1.3868
42. B(C 35,C 6) 1.3798 -0.063657 0.0207 1.4005
43. B(C 36,C 34) 1.4157 -0.010686 0.0032 1.4190
44. B(C 37,C 36) 1.4249 -0.011102 0.0028 1.4277
45. B(C 37,C 11) 1.3738 -0.040710 0.0119 1.3856
46. B(C 38,C 37) 1.3799 -0.044033 0.0137 1.3936
47. B(C 38,C 14) 1.4356 0.023289 -0.0075 1.4280
48. B(C 39,C 38) 1.4068 -0.022576 0.0066 1.4135
49. B(C 39,C 17) 1.4187 0.011036 -0.0037 1.4150
50. B(C 40,C 39) 1.4697 0.017916 -0.0068 1.4629
51. B(C 40,C 20) 1.3881 -0.026264 0.0077 1.3958
52. B(C 41,C 40) 1.4437 0.020788 -0.0070 1.4367
53. B(C 41,C 36) 1.3508 -0.067275 0.0192 1.3701
54. B(C 42,C 41) 1.5245 0.049530 -0.0181 1.5064
55. B(C 42,C 30) 1.4662 0.047129 -0.0157 1.4504
56. B(C 42,C 22) 1.3660 -0.051953 0.0154 1.3814
57. B(H 43,C 0) 1.0875 0.007200 -0.0026 1.0849
58. B(H 44,C 1) 1.0936 0.010182 -0.0037 1.0900
59. B(H 45,C 2) 1.1052 0.002955 -0.0011 1.1042
60. B(H 46,C 3) 1.0951 0.003705 -0.0013 1.0938
61. B(H 47,C 3) 1.0928 0.000439 -0.0002 1.0926
62. B(H 48,C 4) 1.1427 0.011745 -0.0044 1.1383
63. B(H 49,C 4) 1.0985 0.003605 -0.0013 1.0972
64. B(H 50,C 7) 1.0914 0.001914 -0.0007 1.0907
65. B(H 51,C 7) 1.1190 0.015255 -0.0056 1.1134
66. B(H 52,C 8) 1.0988 0.003096 -0.0011 1.0977
67. B(H 53,C 8) 1.0890 -0.001483 0.0005 1.0895
68. B(H 54,C 9) 1.1104 0.010500 -0.0038 1.1066
69. B(H 55,C 9) 1.1021 0.005960 -0.0022 1.0999
70. B(H 56,C 12) 1.0946 0.000441 -0.0002 1.0945
71. B(H 57,C 12) 1.1040 0.004043 -0.0015 1.1026
72. B(H 58,C 13) 1.1007 0.002781 -0.0010 1.0997
73. B(H 59,C 13) 1.0965 0.002338 -0.0008 1.0956
74. B(H 60,C 15) 1.0974 0.011175 -0.0040 1.0934
75. B(H 61,C 16) 1.0901 0.006747 -0.0024 1.0877
76. B(H 62,C 18) 1.1025 0.004150 -0.0015 1.1010
77. B(H 63,C 18) 1.0998 0.003798 -0.0014 1.0984
78. B(H 64,C 19) 1.0956 0.002249 -0.0008 1.0948
79. B(H 65,C 19) 1.0979 0.001992 -0.0007 1.0972
80. B(H 66,C 21) 1.0924 0.006239 -0.0022 1.0902
81. B(H 67,C 23) 1.0886 0.003185 -0.0011 1.0875
82. B(H 68,C 25) 1.0779 -0.003784 0.0013 1.0793
83. B(H 69,C 26) 1.0867 0.002919 -0.0010 1.0857
84. B(H 70,C 33) 1.1171 0.005196 -0.0019 1.1151
85. A(C 1,C 0,C 27) 118.13 -0.022289 0.74 118.86
86. A(C 27,C 0,H 43) 121.20 0.018039 -0.64 120.57
87. A(C 1,C 0,H 43) 120.19 0.004301 -0.11 120.08
88. A(C 0,C 1,C 2) 117.62 -0.016750 0.68 118.29
89. A(C 0,C 1,H 44) 121.34 0.007140 -0.28 121.06
90. A(C 2,C 1,H 44) 120.86 0.009899 -0.41 120.45
91. A(C 33,C 2,H 45) 114.66 0.003170 -0.07 114.59
92. A(C 3,C 2,C 33) 103.74 -0.031511 1.01 104.75
93. A(C 1,C 2,H 45) 103.59 -0.005868 0.19 103.78
94. A(C 1,C 2,C 33) 103.94 0.028720 -0.99 102.94
95. A(C 1,C 2,C 3) 124.54 -0.002024 0.11 124.66
96. A(C 3,C 2,H 45) 106.89 0.008790 -0.29 106.60
97. A(C 2,C 3,C 4) 103.43 -0.016144 0.61 104.04
98. A(C 4,C 3,H 46) 111.90 0.004994 -0.26 111.64
99. A(C 2,C 3,H 47) 109.10 -0.004093 0.09 109.19
100. A(C 4,C 3,H 47) 109.80 0.003080 -0.03 109.77
101. A(C 2,C 3,H 46) 114.39 0.014684 -0.49 113.91
102. A(H 46,C 3,H 47) 108.11 -0.003003 0.10 108.21
103. A(C 3,C 4,H 48) 95.49 0.018289 -0.52 94.97
104. A(C 3,C 4,H 49) 126.51 -0.011179 0.26 126.77
105. A(C 5,C 4,H 48) 108.46 0.004099 -0.30 108.17
106. A(C 3,C 4,C 5) 104.14 0.003114 -0.07 104.06
107. A(H 48,C 4,H 49) 85.26 -0.017758 0.76 86.02
108. A(C 5,C 4,H 49) 126.34 0.007028 -0.21 126.13
109. A(C 4,C 5,C 6) 149.13 -0.012165 0.18 149.31
110. A(C 4,C 5,C 32) 97.88 0.008412 -0.20 97.68
111. A(C 6,C 5,C 32) 97.95 -0.003146 0.28 98.22
112. A(C 7,C 6,C 35) 103.10 -0.002646 0.20 103.30
113. A(C 5,C 6,C 35) 113.47 0.014023 -0.42 113.05
114. A(C 5,C 6,C 7) 120.46 0.005834 -0.39 120.07
115. A(C 6,C 7,H 51) 111.55 0.003754 -0.17 111.38
116. A(C 8,C 7,H 50) 111.60 -0.003849 0.12 111.72
117. A(C 6,C 7,H 50) 114.07 0.009691 -0.38 113.69
118. A(C 6,C 7,C 8) 109.50 -0.004736 0.12 109.62
119. A(H 50,C 7,H 51) 104.87 -0.003766 0.16 105.03
120. A(C 8,C 7,H 51) 104.80 -0.001861 0.19 104.99
121. A(C 7,C 8,C 9) 105.82 0.002749 -0.03 105.79
122. A(C 9,C 8,H 52) 108.40 -0.006476 0.26 108.66
123. A(C 7,C 8,H 52) 115.51 0.011491 -0.50 115.00
124. A(C 9,C 8,H 53) 109.76 -0.001670 0.04 109.80
125. A(H 52,C 8,H 53) 108.48 0.000636 -0.01 108.47
126. A(C 7,C 8,H 53) 108.78 -0.007144 0.26 109.03
127. A(C 8,C 9,H 55) 112.94 -0.006934 0.30 113.24
128. A(C 10,C 9,H 55) 112.95 0.009806 -0.32 112.63
129. A(C 8,C 9,C 10) 104.62 -0.021156 0.78 105.40
130. A(C 10,C 9,H 54) 111.27 0.012646 -0.57 110.70
131. A(C 8,C 9,H 54) 111.61 0.015261 -0.56 111.05
132. A(H 54,C 9,H 55) 103.65 -0.007728 0.30 103.96
133. A(C 11,C 10,C 35) 115.85 0.013053 -0.47 115.38
134. A(C 9,C 10,C 35) 117.04 0.017406 -0.66 116.38
135. A(C 9,C 10,C 11) 108.94 -0.025759 1.00 109.94
136. A(C 10,C 11,C 37) 110.78 -0.002413 0.25 111.02
137. A(C 12,C 11,C 37) 128.00 0.020893 -0.82 127.18
138. A(C 10,C 11,C 12) 114.10 -0.020176 0.68 114.78
139. A(H 56,C 12,H 57) 103.51 -0.001657 0.08 103.59
140. A(C 13,C 12,H 57) 107.09 -0.004892 0.23 107.32
141. A(C 11,C 12,C 13) 113.33 -0.002887 0.16 113.49
142. A(C 11,C 12,H 57) 109.10 0.005500 -0.24 108.86
143. A(C 13,C 12,H 56) 113.20 0.002024 -0.12 113.08
144. A(C 11,C 12,H 56) 110.02 0.002052 -0.11 109.91
145. A(C 12,C 13,C 14) 115.31 -0.008916 0.28 115.59
146. A(H 58,C 13,H 59) 106.77 -0.000008 -0.02 106.75
147. A(C 12,C 13,H 59) 108.15 -0.003460 0.17 108.33
148. A(C 14,C 13,H 59) 111.58 0.009519 -0.37 111.21
149. A(C 14,C 13,H 58) 107.36 0.003627 -0.13 107.23
150. A(C 12,C 13,H 58) 107.25 -0.000455 0.06 107.31
151. A(C 13,C 14,C 15) 116.03 -0.005458 0.21 116.25
152. A(C 15,C 14,C 38) 121.17 0.011702 -0.40 120.77
153. A(C 13,C 14,C 38) 122.41 -0.006500 0.19 122.60
154. A(C 14,C 15,C 16) 118.67 -0.009626 0.36 119.03
155. A(C 16,C 15,H 60) 120.61 0.004432 -0.16 120.45
156. A(C 14,C 15,H 60) 120.69 0.005167 -0.19 120.50
157. A(C 15,C 16,H 61) 117.94 -0.004352 0.19 118.12
158. A(C 17,C 16,H 61) 121.53 0.009134 -0.34 121.20
159. A(C 15,C 16,C 17) 120.45 -0.004925 0.15 120.60
160. A(C 18,C 17,C 39) 117.85 -0.016870 0.62 118.47
161. A(C 16,C 17,C 39) 122.47 0.007773 -0.31 122.16
162. A(C 16,C 17,C 18) 119.67 0.009120 -0.31 119.36
163. A(C 19,C 18,H 62) 109.49 0.004419 -0.19 109.31
164. A(C 19,C 18,H 63) 110.42 0.002662 -0.11 110.31
165. A(H 62,C 18,H 63) 104.86 -0.002266 0.09 104.95
166. A(C 17,C 18,H 63) 108.94 -0.000810 0.04 108.97
167. A(C 17,C 18,H 62) 106.23 -0.000560 0.04 106.27
168. A(C 17,C 18,C 19) 116.23 -0.003472 0.12 116.35
169. A(C 20,C 19,H 65) 107.27 -0.001497 0.03 107.30
170. A(C 20,C 19,H 64) 110.32 0.000402 -0.02 110.30
171. A(C 18,C 19,C 20) 119.88 0.013057 -0.51 119.37
172. A(C 18,C 19,H 64) 106.72 -0.009476 0.37 107.09
173. A(H 64,C 19,H 65) 106.75 0.002245 -0.08 106.67
174. A(C 18,C 19,H 65) 105.12 -0.005649 0.24 105.36
175. A(C 19,C 20,C 21) 125.49 0.035892 -1.34 124.15
176. A(C 21,C 20,C 40) 117.85 -0.019126 0.67 118.52
177. A(C 19,C 20,C 40) 116.66 -0.016790 0.67 117.33
178. A(C 20,C 21,C 22) 127.54 0.013648 -0.55 126.99
179. A(C 22,C 21,H 66) 116.09 -0.007686 0.31 116.41
180. A(C 20,C 21,H 66) 116.26 -0.006252 0.25 116.51
181. A(C 21,C 22,C 23) 137.60 0.049206 -1.94 135.66
182. A(C 23,C 22,C 42) 110.56 -0.033041 1.26 111.82
183. A(C 21,C 22,C 42) 111.83 -0.016207 0.68 112.51
184. A(C 22,C 23,C 24) 131.48 0.022772 -0.86 130.62
185. A(C 24,C 23,H 67) 113.10 -0.014006 0.54 113.63
186. A(C 22,C 23,H 67) 115.36 -0.008995 0.33 115.69
187. A(C 23,C 24,C 29) 111.33 -0.015056 0.66 111.99
188. A(C 23,C 24,C 25) 139.66 0.044015 -1.80 137.86
189. A(C 25,C 24,C 29) 109.01 -0.028967 1.14 110.15
190. A(C 24,C 25,C 26) 130.01 0.024557 -0.96 129.06
191. A(C 26,C 25,H 68) 113.09 -0.014460 0.56 113.65
192. A(C 24,C 25,H 68) 116.85 -0.009979 0.39 117.24
193. A(C 25,C 26,C 27) 119.20 -0.004732 0.16 119.36
194. A(C 27,C 26,H 69) 117.38 -0.013787 0.55 117.93
195. A(C 25,C 26,H 69) 123.23 0.018197 -0.70 122.53
196. A(C 26,C 27,C 28) 109.43 -0.025707 1.04 110.47
197. A(C 0,C 27,C 28) 121.05 0.033140 -1.26 119.79
198. A(C 0,C 27,C 26) 128.81 -0.007680 0.22 129.03
199. A(C 29,C 28,C 33) 118.35 -0.015873 0.57 118.92
200. A(C 27,C 28,C 33) 107.68 -0.019437 0.85 108.54
201. A(C 27,C 28,C 29) 133.96 0.035301 -1.42 132.54
202. A(C 28,C 29,C 30) 126.89 0.017994 -0.71 126.18
203. A(C 24,C 29,C 30) 115.76 -0.016445 0.63 116.39
204. A(C 24,C 29,C 28) 117.34 -0.001648 0.09 117.43
205. A(C 31,C 30,C 42) 111.64 -0.027914 1.08 112.72
206. A(C 29,C 30,C 42) 134.31 0.050918 -2.04 132.27
207. A(C 29,C 30,C 31) 113.60 -0.023354 0.98 114.58
208. A(C 32,C 31,C 34) 119.35 -0.000051 -0.05 119.30
209. A(C 30,C 31,C 34) 123.34 -0.004318 0.03 123.37
210. A(C 30,C 31,C 32) 116.60 0.005147 -0.01 116.59
211. A(C 31,C 32,C 33) 134.30 0.024400 -1.36 132.95
212. A(C 5,C 32,C 33) 110.13 -0.017015 0.92 111.05
213. A(C 5,C 32,C 31) 111.15 -0.005374 0.35 111.50
214. A(C 28,C 33,C 32) 106.32 -0.010847 0.65 106.96
215. A(C 2,C 33,C 32) 123.69 0.026043 -1.03 122.66
216. A(C 2,C 33,C 28) 110.48 -0.013181 0.27 110.76
217. A(C 32,C 33,H 70) 99.31 -0.013736 0.49 99.80
218. A(C 28,C 33,H 70) 111.43 0.007290 -0.22 111.21
219. A(C 2,C 33,H 70) 104.91 0.005627 -0.18 104.73
220. A(C 35,C 34,C 36) 115.47 -0.014521 0.56 116.03
221. A(C 31,C 34,C 36) 125.65 0.043312 -1.53 124.12
222. A(C 31,C 34,C 35) 113.63 -0.030382 1.05 114.68
223. A(C 10,C 35,C 34) 114.21 0.005555 -0.11 114.10
224. A(C 6,C 35,C 34) 110.64 -0.002801 0.10 110.74
225. A(C 6,C 35,C 10) 118.62 -0.002410 0.10 118.72
226. A(C 37,C 36,C 41) 125.48 0.016819 -0.62 124.86
227. A(C 34,C 36,C 41) 114.00 -0.016769 0.67 114.67
228. A(C 34,C 36,C 37) 119.58 -0.000696 -0.02 119.56
229. A(C 36,C 37,C 38) 121.83 0.022688 -0.80 121.03
230. A(C 11,C 37,C 38) 118.05 -0.008547 0.36 118.40
231. A(C 11,C 37,C 36) 118.07 -0.014770 0.47 118.54
232. A(C 37,C 38,C 39) 116.50 -0.013037 0.48 116.98
233. A(C 14,C 38,C 39) 121.56 0.006217 -0.27 121.29
234. A(C 14,C 38,C 37) 121.21 0.006502 -0.19 121.02
235. A(C 38,C 39,C 40) 119.79 -0.009757 0.32 120.11
236. A(C 17,C 39,C 40) 124.61 0.020929 -0.79 123.82
237. A(C 17,C 39,C 38) 115.06 -0.011647 0.49 115.55
238. A(C 39,C 40,C 41) 122.22 0.007347 -0.31 121.90
239. A(C 20,C 40,C 41) 115.67 -0.009720 0.40 116.07
240. A(C 20,C 40,C 39) 121.63 0.001904 -0.07 121.56
241. A(C 40,C 41,C 42) 125.64 0.033434 -1.27 124.37
242. A(C 36,C 41,C 42) 120.91 -0.008739 0.31 121.22
243. A(C 36,C 41,C 40) 113.01 -0.025436 0.99 114.01
244. A(C 30,C 42,C 41) 123.86 0.013142 -0.51 123.35
245. A(C 22,C 42,C 41) 120.22 -0.003249 0.13 120.34
246. A(C 22,C 42,C 30) 115.63 -0.010309 0.40 116.03
247. D(C 2,C 1,C 0,C 27) 15.94 -0.001874 0.05 15.98
248. D(H 44,C 1,C 0,C 27) -159.21 -0.006186 0.24 -158.97
249. D(H 44,C 1,C 0,H 43) 12.95 -0.004378 0.14 13.09
250. D(C 2,C 1,C 0,H 43) -171.90 -0.000066 -0.05 -171.96
251. D(C 3,C 2,C 1,H 44) -40.51 -0.014913 0.54 -39.97
252. D(C 33,C 2,C 1,C 0) 26.42 -0.000587 0.17 26.59
253. D(C 33,C 2,C 1,H 44) -158.41 0.003571 -0.02 -158.43
254. D(H 45,C 2,C 1,H 44) 81.44 -0.009622 0.40 81.84
255. D(H 45,C 2,C 1,C 0) -93.72 -0.013780 0.58 -93.14
256. D(C 3,C 2,C 1,C 0) 144.32 -0.019071 0.72 145.05
257. D(H 46,C 3,C 2,C 33) -165.48 0.006406 -0.29 -165.77
258. D(C 4,C 3,C 2,C 33) -43.52 0.009825 -0.47 -43.99
259. D(C 4,C 3,C 2,C 1) -161.51 0.000333 -0.10 -161.61
260. D(H 47,C 3,C 2,C 33) 73.30 0.003331 -0.15 73.15
261. D(H 46,C 3,C 2,C 1) 76.53 -0.003085 0.08 76.61
262. D(H 47,C 3,C 2,H 45) -165.16 -0.004823 0.14 -165.02
263. D(C 4,C 3,C 2,H 45) 78.02 0.001670 -0.17 77.84
264. D(H 47,C 3,C 2,C 1) -44.69 -0.006160 0.22 -44.47
265. D(H 46,C 3,C 2,H 45) -43.95 -0.001748 0.01 -43.94
266. D(H 48,C 4,C 3,C 2) -35.98 -0.018590 0.73 -35.25
267. D(C 5,C 4,C 3,C 2) 74.65 -0.008087 0.24 74.90
268. D(H 48,C 4,C 3,H 47) -152.31 -0.006851 0.32 -151.98
269. D(H 49,C 4,C 3,C 2) -124.14 -0.009136 0.14 -124.00
270. D(H 49,C 4,C 3,H 46) -0.52 0.001069 -0.20 -0.72
271. D(H 49,C 4,C 3,H 47) 119.53 0.002602 -0.26 119.27
272. D(C 5,C 4,C 3,H 46) -161.73 0.002119 -0.10 -161.83
273. D(C 5,C 4,C 3,H 47) -41.68 0.003652 -0.16 -41.84
274. D(H 48,C 4,C 3,H 46) 87.64 -0.008384 0.38 88.03
275. D(C 6,C 5,C 4,H 48) -108.84 -0.017664 0.64 -108.19
276. D(C 6,C 5,C 4,H 49) -10.93 -0.034727 1.33 -9.61
277. D(C 6,C 5,C 4,C 3) 150.32 -0.040338 1.34 151.66
278. D(C 32,C 5,C 4,H 48) 11.39 -0.021602 1.06 12.46
279. D(C 32,C 5,C 4,H 49) 109.29 -0.038666 1.75 111.04
280. D(C 32,C 5,C 4,C 3) -89.45 -0.044277 1.76 -87.69
281. D(C 35,C 6,C 5,C 4) 35.03 -0.053437 2.31 37.34
282. D(C 35,C 6,C 5,C 32) -85.18 -0.052250 2.01 -83.18
283. D(C 7,C 6,C 5,C 4) 157.85 -0.038349 1.84 159.69
284. D(C 7,C 6,C 5,C 32) 37.63 -0.037161 1.54 39.17
285. D(H 51,C 7,C 6,C 35) 59.57 0.004458 -0.11 59.46
286. D(H 50,C 7,C 6,C 5) 50.50 -0.012267 0.40 50.89
287. D(C 8,C 7,C 6,C 35) -55.97 0.007425 -0.32 -56.28
288. D(C 8,C 7,C 6,C 5) 176.36 -0.013857 0.37 176.73
289. D(H 51,C 7,C 6,C 5) -68.10 -0.016823 0.58 -67.52
290. D(H 50,C 7,C 6,C 35) 178.17 0.009014 -0.29 177.88
291. D(H 53,C 8,C 7,H 51) -172.59 -0.001680 0.07 -172.53
292. D(H 53,C 8,C 7,H 50) 74.45 0.005475 -0.28 74.17
293. D(H 52,C 8,C 7,H 51) 65.19 -0.005028 0.23 65.42
294. D(H 52,C 8,C 7,C 6) -175.03 -0.004055 0.20 -174.83
295. D(H 52,C 8,C 7,H 50) -47.77 0.002127 -0.11 -47.88
296. D(C 9,C 8,C 7,H 51) -54.73 -0.005737 0.23 -54.49
297. D(H 53,C 8,C 7,C 6) -52.82 -0.000707 0.03 -52.78
298. D(C 9,C 8,C 7,H 50) -167.68 0.001419 -0.11 -167.80
299. D(C 9,C 8,C 7,C 6) 65.05 -0.004763 0.20 65.25
300. D(H 55,C 9,C 8,H 53) -68.42 0.001179 -0.05 -68.47
301. D(H 55,C 9,C 8,C 7) 174.37 0.008908 -0.36 174.02
302. D(H 55,C 9,C 8,H 52) 49.90 -0.002811 0.12 50.02
303. D(H 54,C 9,C 8,H 52) -66.42 0.001294 -0.08 -66.50
304. D(H 54,C 9,C 8,H 53) 175.26 0.005285 -0.25 175.01
305. D(C 10,C 9,C 8,H 53) 54.82 -0.005116 0.26 55.08
306. D(H 54,C 9,C 8,C 7) 58.05 0.013013 -0.56 57.49
307. D(C 10,C 9,C 8,H 52) 173.14 -0.009106 0.43 173.56
308. D(C 10,C 9,C 8,C 7) -62.39 0.002613 -0.05 -62.44
309. D(C 11,C 10,C 9,C 8) -166.53 0.027489 -1.14 -167.68
310. D(C 11,C 10,C 9,H 54) 72.80 0.015289 -0.63 72.16
311. D(C 35,C 10,C 9,H 55) -177.14 0.000947 -0.14 -177.28
312. D(C 35,C 10,C 9,C 8) 59.63 0.018063 -0.85 58.78
313. D(C 11,C 10,C 9,H 55) -43.30 0.010373 -0.43 -43.74
314. D(C 35,C 10,C 9,H 54) -61.04 0.005863 -0.34 -61.38
315. D(C 37,C 11,C 10,C 35) 56.69 0.021927 -0.97 55.72
316. D(C 37,C 11,C 10,C 9) -77.76 0.010089 -0.57 -78.33
317. D(C 12,C 11,C 10,C 35) -150.31 0.025673 -1.04 -151.34
318. D(C 12,C 11,C 10,C 9) 75.24 0.013835 -0.64 74.61
319. D(H 57,C 12,C 11,C 37) 133.66 -0.007041 0.36 134.02
320. D(H 57,C 12,C 11,C 10) -13.75 -0.000721 -0.02 -13.77
321. D(H 56,C 12,C 11,C 37) -113.42 -0.004942 0.27 -113.16
322. D(H 56,C 12,C 11,C 10) 99.16 0.001378 -0.12 99.05
323. D(C 13,C 12,C 11,C 37) 14.44 -0.002809 0.14 14.58
324. D(C 13,C 12,C 11,C 10) -132.97 0.003512 -0.24 -133.21
325. D(H 59,C 13,C 12,H 56) -13.49 0.001708 -0.09 -13.58
326. D(H 58,C 13,C 12,H 57) -14.87 -0.000227 -0.01 -14.88
327. D(H 58,C 13,C 12,H 56) -128.31 0.003654 -0.18 -128.49
328. D(H 58,C 13,C 12,C 11) 105.49 0.001551 -0.06 105.43
329. D(H 59,C 13,C 12,C 11) -139.69 -0.000395 0.03 -139.65
330. D(C 14,C 13,C 12,H 57) -134.37 0.001057 -0.06 -134.43
331. D(C 14,C 13,C 12,H 56) 112.19 0.004939 -0.23 111.96
332. D(H 59,C 13,C 12,H 57) 99.95 -0.002174 0.08 100.03
333. D(C 14,C 13,C 12,C 11) -14.00 0.002836 -0.11 -14.12
334. D(C 38,C 14,C 13,H 58) -109.75 0.006102 -0.27 -110.02
335. D(C 38,C 14,C 13,H 59) 133.58 -0.001285 0.04 133.62
336. D(C 15,C 14,C 13,H 58) 63.14 0.004652 -0.21 62.94
337. D(C 15,C 14,C 13,H 59) -53.53 -0.002736 0.10 -53.42
338. D(C 38,C 14,C 13,C 12) 9.68 0.002555 -0.11 9.57
339. D(C 15,C 14,C 13,C 12) -177.42 0.001104 -0.04 -177.47
340. D(H 60,C 15,C 14,C 38) 176.09 -0.001553 0.07 176.16
341. D(H 60,C 15,C 14,C 13) 3.11 0.001256 -0.04 3.06
342. D(C 16,C 15,C 14,C 38) -1.96 -0.000735 0.04 -1.92
343. D(C 16,C 15,C 14,C 13) -174.95 0.002075 -0.07 -175.02
344. D(H 61,C 16,C 15,C 14) -178.28 -0.000615 0.02 -178.26
345. D(C 17,C 16,C 15,H 60) -173.03 0.002648 -0.12 -173.14
346. D(C 17,C 16,C 15,C 14) 5.03 0.001845 -0.09 4.94
347. D(H 61,C 16,C 15,H 60) 3.66 0.000187 -0.01 3.65
348. D(C 39,C 17,C 16,H 61) -177.68 0.001181 -0.06 -177.74
349. D(C 39,C 17,C 16,C 15) -1.11 -0.001845 0.07 -1.05
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000400 0.01 3.24
351. D(C 18,C 17,C 16,C 15) 179.80 -0.003425 0.13 179.94
352. D(H 63,C 18,C 17,C 39) 137.89 0.000983 -0.06 137.83
353. D(H 62,C 18,C 17,C 39) -109.64 -0.002272 0.09 -109.55
354. D(H 62,C 18,C 17,C 16) 69.49 -0.000553 0.02 69.51
355. D(H 63,C 18,C 17,C 16) -42.98 0.002703 -0.13 -43.11
356. D(C 19,C 18,C 17,C 39) 12.43 0.000743 -0.04 12.39
357. D(C 19,C 18,C 17,C 16) -168.45 0.002462 -0.11 -168.56
358. D(H 65,C 19,C 18,H 63) 116.62 -0.001777 0.08 116.71
359. D(H 65,C 19,C 18,C 17) -118.67 -0.003361 0.14 -118.53
360. D(H 64,C 19,C 18,H 63) 3.49 0.002191 -0.09 3.40
361. D(H 64,C 19,C 18,H 62) -111.47 0.000883 -0.04 -111.51
362. D(H 64,C 19,C 18,C 17) 128.20 0.000607 -0.04 128.17
363. D(C 20,C 19,C 18,H 63) -122.72 0.000108 -0.01 -122.72
364. D(H 65,C 19,C 18,H 62) 1.66 -0.003085 0.13 1.80
365. D(C 20,C 19,C 18,H 62) 122.32 -0.001200 0.05 122.37
366. D(C 20,C 19,C 18,C 17) 1.99 -0.001476 0.05 2.04
367. D(C 40,C 20,C 19,H 65) 104.39 -0.001681 0.07 104.46
368. D(C 40,C 20,C 19,H 64) -139.71 0.000356 -0.01 -139.72
369. D(C 40,C 20,C 19,C 18) -15.20 -0.001781 0.07 -15.13
370. D(C 21,C 20,C 19,H 65) -76.25 -0.004497 0.20 -76.05
371. D(C 21,C 20,C 19,H 64) 39.66 -0.002459 0.11 39.77
372. D(C 21,C 20,C 19,C 18) 164.17 -0.004597 0.20 164.36
373. D(C 22,C 21,C 20,C 19) -176.52 0.005484 -0.27 -176.80
374. D(H 66,C 21,C 20,C 40) 178.92 -0.003080 0.12 179.04
375. D(H 66,C 21,C 20,C 19) -0.44 -0.000253 -0.01 -0.45
376. D(C 22,C 21,C 20,C 40) 2.84 0.002657 -0.14 2.69
377. D(C 42,C 22,C 21,H 66) 173.10 -0.000840 0.03 173.12
378. D(C 42,C 22,C 21,C 20) -10.81 -0.006522 0.29 -10.53
379. D(C 23,C 22,C 21,H 66) -7.89 -0.004978 0.21 -7.68
380. D(C 23,C 22,C 21,C 20) 168.20 -0.010660 0.47 168.68
381. D(H 67,C 23,C 22,C 42) -177.67 -0.003922 0.16 -177.51
382. D(H 67,C 23,C 22,C 21) 3.31 0.000080 -0.03 3.28
383. D(C 24,C 23,C 22,C 42) 5.48 0.002345 -0.14 5.34
384. D(C 24,C 23,C 22,C 21) -173.54 0.006347 -0.32 -173.86
385. D(C 29,C 24,C 23,H 67) 171.92 -0.002984 0.12 172.04
386. D(C 29,C 24,C 23,C 22) -11.18 -0.009048 0.41 -10.77
387. D(C 25,C 24,C 23,H 67) -8.46 -0.005131 0.22 -8.24
388. D(C 25,C 24,C 23,C 22) 168.45 -0.011195 0.51 168.95
389. D(H 68,C 25,C 24,C 29) -176.99 -0.001066 0.01 -176.98
390. D(H 68,C 25,C 24,C 23) 3.38 0.001023 -0.09 3.29
391. D(C 26,C 25,C 24,C 29) 0.38 0.001894 -0.13 0.25
392. D(C 26,C 25,C 24,C 23) -179.25 0.003982 -0.24 -179.48
393. D(H 69,C 26,C 25,H 68) -7.23 -0.002222 0.10 -7.13
394. D(H 69,C 26,C 25,C 24) 175.31 -0.005142 0.25 175.56
395. D(C 27,C 26,C 25,H 68) 167.58 -0.007283 0.31 167.88
396. D(C 27,C 26,C 25,C 24) -9.88 -0.010202 0.45 -9.42
397. D(C 28,C 27,C 26,H 69) -174.75 -0.001428 0.05 -174.70
398. D(C 28,C 27,C 26,C 25) 10.14 0.001707 -0.08 10.06
399. D(C 0,C 27,C 26,H 69) 15.01 -0.002772 0.12 15.13
400. D(C 0,C 27,C 26,C 25) -160.11 0.000363 -0.01 -160.12
401. D(C 28,C 27,C 0,H 43) 161.51 -0.005181 0.23 161.74
402. D(C 28,C 27,C 0,C 1) -26.42 -0.004526 0.18 -26.24
403. D(C 26,C 27,C 0,H 43) -29.24 -0.009207 0.37 -28.87
404. D(C 26,C 27,C 0,C 1) 142.83 -0.008552 0.31 143.15
405. D(C 33,C 28,C 27,C 26) 174.89 -0.002891 0.10 174.99
406. D(C 33,C 28,C 27,C 0) -13.98 -0.005748 0.19 -13.79
407. D(C 29,C 28,C 27,C 26) -4.37 -0.001806 0.01 -4.36
408. D(C 29,C 28,C 27,C 0) 166.77 -0.004662 0.09 166.86
409. D(C 30,C 29,C 28,C 33) -5.40 -0.010282 0.44 -4.96
410. D(C 30,C 29,C 28,C 27) 173.79 -0.011424 0.54 174.34
411. D(C 24,C 29,C 28,C 33) 176.07 -0.005064 0.19 176.26
412. D(C 24,C 29,C 28,C 27) -4.74 -0.006206 0.29 -4.44
413. D(C 30,C 29,C 24,C 25) -172.92 0.004203 -0.21 -173.13
414. D(C 30,C 29,C 24,C 23) 6.82 0.003011 -0.15 6.67
415. D(C 28,C 29,C 24,C 25) 5.77 0.000058 -0.01 5.77
416. D(C 28,C 29,C 24,C 23) -174.49 -0.001134 0.05 -174.43
417. D(C 42,C 30,C 29,C 28) -177.45 0.005228 -0.27 -177.72
418. D(C 42,C 30,C 29,C 24) 1.10 0.000260 -0.02 1.07
419. D(C 31,C 30,C 29,C 28) -5.97 -0.001890 0.06 -5.90
420. D(C 31,C 30,C 29,C 24) 172.58 -0.006858 0.30 172.89
421. D(C 34,C 31,C 30,C 42) 5.48 0.006300 -0.22 5.26
422. D(C 34,C 31,C 30,C 29) -167.97 0.004782 -0.20 -168.17
423. D(C 32,C 31,C 30,C 42) 175.71 0.011623 -0.43 175.27
424. D(C 32,C 31,C 30,C 29) 2.25 0.010105 -0.40 1.84
425. D(C 33,C 32,C 31,C 34) -173.88 0.000834 -0.17 -174.05
426. D(C 33,C 32,C 31,C 30) 15.49 -0.003798 0.02 15.51
427. D(C 5,C 32,C 31,C 34) -20.60 0.000105 -0.07 -20.67
428. D(C 5,C 32,C 31,C 30) 168.77 -0.004527 0.12 168.89
429. D(C 33,C 32,C 5,C 6) -137.90 -0.002118 -0.17 -138.07
430. D(C 33,C 32,C 5,C 4) 68.69 0.008998 -0.42 68.27
431. D(C 31,C 32,C 5,C 6) 62.14 -0.012552 0.36 62.50
432. D(C 31,C 32,C 5,C 4) -91.27 -0.001436 0.11 -91.16
433. D(H 70,C 33,C 32,C 5) 65.67 -0.010164 0.36 66.04
434. D(C 28,C 33,C 32,C 31) -25.15 -0.009908 0.53 -24.62
435. D(C 28,C 33,C 32,C 5) -178.62 -0.011261 0.53 -178.09
436. D(C 2,C 33,C 32,C 5) -49.32 -0.019124 0.70 -48.62
437. D(H 70,C 33,C 28,C 29) 124.32 -0.011228 0.52 124.84
438. D(H 70,C 33,C 28,C 27) -55.07 -0.010793 0.46 -54.61
439. D(C 32,C 33,C 28,C 29) 17.11 0.006977 -0.28 16.82
440. D(C 32,C 33,C 28,C 27) -162.28 0.007411 -0.34 -162.63
441. D(C 2,C 33,C 28,C 29) -119.47 -0.008023 0.33 -119.14
442. D(C 2,C 33,C 28,C 27) 61.14 -0.007589 0.27 61.41
443. D(H 70,C 33,C 2,H 45) 163.69 -0.000498 0.02 163.71
444. D(H 70,C 33,C 2,C 3) -80.13 -0.008208 0.28 -79.85
445. D(H 70,C 33,C 2,C 1) 51.33 -0.012142 0.42 51.75
446. D(C 32,C 33,C 2,H 45) -84.06 0.000546 -0.05 -84.12
447. D(C 32,C 33,C 2,C 3) 32.12 -0.007165 0.21 32.33
448. D(C 2,C 33,C 32,C 31) 104.15 -0.017771 0.70 104.85
449. D(C 32,C 33,C 2,C 1) 163.58 -0.011098 0.35 163.93
450. D(C 28,C 33,C 2,H 45) 43.49 -0.005550 0.25 43.73
451. D(C 28,C 33,C 2,C 3) 159.67 -0.013261 0.51 160.17
452. D(H 70,C 33,C 32,C 31) -140.85 -0.008811 0.36 -140.49
453. D(C 28,C 33,C 2,C 1) -68.87 -0.017194 0.65 -68.22
454. D(C 36,C 34,C 31,C 32) -169.74 -0.008781 0.27 -169.47
455. D(C 36,C 34,C 31,C 30) 0.23 -0.002855 0.06 0.29
456. D(C 35,C 34,C 31,C 32) -16.68 -0.018951 0.70 -15.98
457. D(C 35,C 34,C 31,C 30) 153.28 -0.013025 0.49 153.78
458. D(C 10,C 35,C 34,C 31) -135.90 -0.015007 0.36 -135.54
459. D(C 6,C 35,C 34,C 36) 156.96 -0.007842 0.27 157.23
460. D(C 6,C 35,C 34,C 31) 1.03 -0.015873 0.50 1.53
461. D(C 34,C 35,C 10,C 11) -56.43 -0.021922 1.01 -55.42
462. D(C 34,C 35,C 10,C 9) 74.28 -0.029025 1.35 75.62
463. D(C 6,C 35,C 10,C 11) 170.29 -0.021215 0.87 171.17
464. D(C 6,C 35,C 10,C 9) -59.00 -0.028318 1.21 -57.80
465. D(C 34,C 35,C 6,C 7) -83.34 0.000084 -0.13 -83.47
466. D(C 34,C 35,C 6,C 5) 48.61 0.015413 -0.78 47.83
467. D(C 10,C 35,C 6,C 7) 51.47 0.002990 -0.09 51.38
468. D(C 10,C 35,C 34,C 36) 20.03 -0.006976 0.13 20.16
469. D(C 10,C 35,C 6,C 5) -176.59 0.018319 -0.74 -177.32
470. D(C 41,C 36,C 34,C 35) -159.44 0.006339 -0.23 -159.68
471. D(C 41,C 36,C 34,C 31) -6.82 -0.007323 0.31 -6.52
472. D(C 37,C 36,C 34,C 35) 10.06 0.004587 -0.15 9.91
473. D(C 37,C 36,C 34,C 31) 162.68 -0.009076 0.39 163.07
474. D(C 38,C 37,C 36,C 34) -171.87 0.001800 -0.11 -171.98
475. D(C 11,C 37,C 36,C 41) 159.71 -0.008371 0.32 160.03
476. D(C 11,C 37,C 36,C 34) -8.50 -0.002336 0.07 -8.43
477. D(C 38,C 37,C 11,C 12) -7.61 0.004470 -0.20 -7.81
478. D(C 38,C 37,C 11,C 10) 140.67 -0.006655 0.30 140.97
479. D(C 36,C 37,C 11,C 12) -171.62 0.003099 -0.18 -171.80
480. D(C 38,C 37,C 36,C 41) -3.66 -0.004235 0.14 -3.52
481. D(C 36,C 37,C 11,C 10) -23.35 -0.008026 0.32 -23.02
482. D(C 39,C 38,C 37,C 36) -6.02 -0.004793 0.19 -5.82
483. D(C 39,C 38,C 37,C 11) -169.40 0.000333 -0.00 -169.40
484. D(C 14,C 38,C 37,C 36) 164.36 -0.006349 0.26 164.62
485. D(C 14,C 38,C 37,C 11) 0.98 -0.001222 0.06 1.04
486. D(C 39,C 38,C 14,C 15) -5.28 -0.003694 0.15 -5.14
487. D(C 39,C 38,C 14,C 13) 167.25 -0.006495 0.26 167.51
488. D(C 37,C 38,C 14,C 15) -175.17 -0.000217 0.00 -175.16
489. D(C 37,C 38,C 14,C 13) -2.63 -0.003018 0.12 -2.51
490. D(C 40,C 39,C 38,C 14) -163.21 0.004579 -0.20 -163.41
491. D(C 17,C 39,C 38,C 37) 179.08 0.001309 -0.05 179.03
492. D(C 17,C 39,C 38,C 14) 8.74 0.002850 -0.13 8.62
493. D(C 40,C 39,C 17,C 18) -15.08 -0.004094 0.17 -14.91
494. D(C 40,C 39,C 17,C 16) 165.82 -0.005869 0.24 166.06
495. D(C 38,C 39,C 17,C 18) 173.41 0.000720 -0.02 173.39
496. D(C 40,C 39,C 38,C 37) 7.13 0.003038 -0.13 7.00
497. D(C 38,C 39,C 17,C 16) -5.69 -0.001055 0.05 -5.64
498. D(C 41,C 40,C 20,C 21) 6.76 0.000014 -0.00 6.76
499. D(C 41,C 40,C 20,C 19) -173.82 -0.002214 0.10 -173.72
500. D(C 39,C 40,C 20,C 21) -165.40 0.003222 -0.14 -165.53
501. D(C 39,C 40,C 20,C 19) 14.02 0.000994 -0.03 13.99
502. D(C 41,C 40,C 39,C 38) 0.51 -0.000513 0.00 0.52
503. D(C 41,C 40,C 39,C 17) -170.62 0.004495 -0.20 -170.82
504. D(C 20,C 40,C 39,C 38) 172.16 -0.005302 0.20 172.36
505. D(C 20,C 40,C 39,C 17) 1.02 -0.000294 0.00 1.02
506. D(C 42,C 41,C 40,C 39) 163.25 -0.011051 0.46 163.71
507. D(C 42,C 41,C 40,C 20) -8.86 -0.007343 0.30 -8.56
508. D(C 36,C 41,C 40,C 39) -9.18 -0.003408 0.14 -9.03
509. D(C 36,C 41,C 40,C 20) 178.72 0.000301 -0.02 178.70
510. D(C 42,C 41,C 36,C 37) -161.95 0.009253 -0.37 -162.32
511. D(C 42,C 41,C 36,C 34) 6.84 0.004922 -0.20 6.64
512. D(C 40,C 41,C 36,C 37) 10.88 0.005695 -0.21 10.67
513. D(C 40,C 41,C 36,C 34) 179.67 0.001364 -0.04 179.63
514. D(C 30,C 42,C 41,C 36) -1.23 -0.002354 0.07 -1.16
515. D(C 22,C 42,C 41,C 40) 0.34 0.001399 -0.07 0.27
516. D(C 22,C 42,C 41,C 36) 172.21 -0.007608 0.30 172.51
517. D(C 41,C 42,C 30,C 31) -5.14 -0.005582 0.22 -4.92
518. D(C 41,C 42,C 30,C 29) 166.47 -0.012468 0.54 167.01
519. D(C 22,C 42,C 30,C 31) -178.85 -0.000886 0.01 -178.84
520. D(C 22,C 42,C 30,C 29) -7.24 -0.007772 0.34 -6.91
521. D(C 41,C 42,C 22,C 23) -170.78 0.003844 -0.18 -170.96
522. D(C 41,C 42,C 22,C 21) 8.51 0.001685 -0.07 8.44
523. D(C 30,C 42,C 22,C 23) 3.18 0.000466 -0.02 3.16
524. D(C 30,C 42,C 41,C 40) -173.10 0.006652 -0.30 -173.40
525. D(C 30,C 42,C 22,C 21) -177.53 -0.001693 0.08 -177.45
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.870241 -2.759337 3.020839
C 5.550977 -1.446184 2.858142
C 6.635652 -0.402643 3.103615
C 6.783147 0.942187 2.298372
C 8.251922 1.392855 2.578757
C 9.117687 0.432881 1.702523
C 10.309881 0.192373 0.961090
C 10.815742 -1.447433 0.622469
C 12.079438 -1.427245 -0.256655
C 13.157724 -0.807062 0.590171
C 12.662879 0.651106 0.893337
C 13.690091 1.393799 1.426047
C 14.731684 1.817629 0.442673
C 16.149766 1.580537 0.924150
C 16.298299 1.281546 2.406379
C 17.583160 1.117680 2.867931
C 17.781067 0.740611 4.186735
C 16.685353 0.427132 5.015204
C 16.931167 0.021455 6.435778
C 15.708824 -0.574159 7.209169
C 14.372415 -0.752328 6.480194
C 13.282980 -1.573592 6.967963
C 11.983514 -1.844962 6.280282
C 10.812343 -2.815576 6.489059
C 9.576290 -3.080916 5.632233
C 8.468530 -4.083141 5.564048
C 7.362928 -4.158494 4.632734
C 7.136083 -3.116962 3.775477
C 8.193177 -2.220470 3.811397
C 9.431411 -2.152134 4.643286
C 10.525033 -1.195222 4.485366
C 10.414144 -0.374346 3.382812
C 9.240366 -0.538359 2.575830
C 7.966610 -1.198763 2.804054
C 11.500580 0.470784 2.898617
C 11.445482 0.765105 1.547756
C 12.784544 0.538268 3.498849
C 13.875888 1.095920 2.766481
C 15.178895 1.028502 3.256133
C 15.348823 0.501495 4.556607
C 14.211000 -0.083988 5.265528
C 12.903353 -0.155002 4.674603
C 11.789591 -1.035749 5.177607
H 5.164876 -3.530571 2.729820
H 4.528160 -1.139052 2.640111
H 6.496211 -0.122498 4.162492
H 6.062855 1.712996 2.587063
H 6.656135 0.738176 1.232519
H 8.270204 1.008659 3.650076
H 8.575254 2.353594 2.998571
H 10.030897 -2.067058 0.186984
H 11.120306 -1.978593 1.552400
H 12.423446 -2.412409 -0.597237
H 11.893649 -0.805077 -1.131582
H 13.301325 -1.374540 1.529223
H 14.148950 -0.827086 0.113885
H 14.551522 2.851243 0.131191
H 14.599928 1.240062 -0.487216
H 16.540414 0.711046 0.375757
H 16.761742 2.440405 0.630005
H 18.435375 1.252011 2.196244
H 18.803666 0.643170 4.544209
H 17.287318 0.923512 6.957014
H 17.778592 -0.676671 6.466297
H 16.034775 -1.525223 7.642612
H 15.534042 0.110707 8.048371
H 13.450107 -2.093542 7.911483
H 10.880323 -3.454838 7.366177
H 8.443576 -4.844731 6.328340
H 6.651127 -4.978298 4.636606
H 7.805233 -1.652699 1.798342
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.093148 -5.214392 5.708558
1 C 6.0000 0 12.011 10.489827 -2.732891 5.401106
2 C 6.0000 0 12.011 12.539565 -0.760886 5.864982
3 C 6.0000 0 12.011 12.818291 1.780476 4.343293
4 C 6.0000 0 12.011 15.593873 2.632114 4.873144
5 C 6.0000 0 12.011 17.229932 0.818026 3.217302
6 C 6.0000 0 12.011 19.482851 0.363532 1.816196
7 C 6.0000 0 12.011 20.438789 -2.735252 1.176296
8 C 6.0000 0 12.011 22.826830 -2.697103 -0.485008
9 C 6.0000 0 12.011 24.864494 -1.525126 1.115262
10 C 6.0000 0 12.011 23.929373 1.230412 1.688163
11 C 6.0000 0 12.011 25.870523 2.633898 2.694838
12 C 6.0000 0 12.011 27.838848 3.434822 0.836530
13 C 6.0000 0 12.011 30.518635 2.986782 1.746390
14 C 6.0000 0 12.011 30.799322 2.421772 4.547398
15 C 6.0000 0 12.011 33.227356 2.112108 5.419604
16 C 6.0000 0 12.011 33.601347 1.399552 7.911783
17 C 6.0000 0 12.011 31.530748 0.807162 9.477362
18 C 6.0000 0 12.011 31.995269 0.040544 12.161858
19 C 6.0000 0 12.011 29.685376 -1.085003 13.623355
20 C 6.0000 0 12.011 27.159929 -1.421695 12.245792
21 C 6.0000 0 12.011 25.101195 -2.973657 13.167541
22 C 6.0000 0 12.011 22.645559 -3.486473 11.868013
23 C 6.0000 0 12.011 20.432368 -5.320667 12.262545
24 C 6.0000 0 12.011 18.096566 -5.822087 10.643379
25 C 6.0000 0 12.011 16.003202 -7.716018 10.514527
26 C 6.0000 0 12.011 13.913918 -7.858414 8.754598
27 C 6.0000 0 12.011 13.485242 -5.890204 7.134617
28 C 6.0000 0 12.011 15.482861 -4.196081 7.202497
29 C 6.0000 0 12.011 17.822783 -4.066944 8.774540
30 C 6.0000 0 12.011 19.889431 -2.258643 8.476113
31 C 6.0000 0 12.011 19.679880 -0.707411 6.392587
32 C 6.0000 0 12.011 17.461761 -1.017352 4.867613
33 C 6.0000 0 12.011 15.054711 -2.265334 5.298894
34 C 6.0000 0 12.011 21.732946 0.889654 5.477591
35 C 6.0000 0 12.011 21.628827 1.445838 2.924834
36 C 6.0000 0 12.011 24.159287 1.017179 6.611866
37 C 6.0000 0 12.011 26.221629 2.070988 5.227892
38 C 6.0000 0 12.011 28.683954 1.943587 6.153199
39 C 6.0000 0 12.011 29.005073 0.947688 8.610740
40 C 6.0000 0 12.011 26.854898 -0.158714 9.950406
41 C 6.0000 0 12.011 24.383804 -0.292912 8.833719
42 C 6.0000 0 12.011 22.279098 -1.957282 9.784260
43 H 1.0000 0 1.008 9.760202 -6.671813 5.158613
44 H 1.0000 0 1.008 8.556982 -2.152496 4.989088
45 H 1.0000 0 1.008 12.276060 -0.231487 7.865971
46 H 1.0000 0 1.008 11.457135 3.237093 4.888841
47 H 1.0000 0 1.008 12.578271 1.394950 2.329123
48 H 1.0000 0 1.008 15.628421 1.906089 6.897644
49 H 1.0000 0 1.008 16.204882 4.447648 5.666479
50 H 1.0000 0 1.008 18.955649 -3.906174 0.353349
51 H 1.0000 0 1.008 21.014334 -3.738998 2.933611
52 H 1.0000 0 1.008 23.476911 -4.558793 -1.128615
53 H 1.0000 0 1.008 22.475739 -1.521375 -2.138380
54 H 1.0000 0 1.008 25.135862 -2.597504 2.889813
55 H 1.0000 0 1.008 26.737640 -1.562966 0.215212
56 H 1.0000 0 1.008 27.498391 5.388069 0.247915
57 H 1.0000 0 1.008 27.589866 2.343378 -0.920705
58 H 1.0000 0 1.008 31.256852 1.343681 0.710077
59 H 1.0000 0 1.008 31.675102 4.611698 1.190538
60 H 1.0000 0 1.008 34.837810 2.365958 4.150300
61 H 1.0000 0 1.008 35.533779 1.215414 8.587311
62 H 1.0000 0 1.008 32.668297 1.745184 13.146852
63 H 1.0000 0 1.008 33.596669 -1.278723 12.219531
64 H 1.0000 0 1.008 30.301334 -2.882254 14.442444
65 H 1.0000 0 1.008 29.355084 0.209207 15.209217
66 H 1.0000 0 1.008 25.417018 -3.956222 14.950535
67 H 1.0000 0 1.008 20.560831 -6.528698 13.920058
68 H 1.0000 0 1.008 15.956046 -9.155214 11.958830
69 H 1.0000 0 1.008 12.568809 -9.407620 8.761916
70 H 1.0000 0 1.008 14.749752 -3.123149 3.398374
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:09.225
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.63328269880381
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -107.7465549 -0.107747E+03 0.328E-01 0.50 0.0 T
2 -107.7009518 0.456031E-01 0.700E-01 0.50 1.0 T
3 -107.7518645 -0.509126E-01 0.165E-01 0.51 1.0 T
4 -107.7471212 0.474327E-02 0.214E-01 0.51 1.0 T
5 -107.7514994 -0.437825E-02 0.102E-01 0.50 1.0 T
6 -107.7520894 -0.589982E-03 0.330E-02 0.51 1.0 T
7 -107.7522038 -0.114420E-03 0.995E-03 0.51 1.2 T
8 -107.7522104 -0.657194E-05 0.365E-03 0.51 3.3 T
9 -107.7522109 -0.528889E-06 0.200E-03 0.51 5.9 T
10 -107.7522112 -0.238097E-06 0.659E-04 0.51 18.0 T
11 -107.7522112 -0.266933E-07 0.331E-04 0.51 35.9 T
*** convergence criteria satisfied after 11 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6686036 -18.1936
... ... ... ...
94 2.0000 -0.3822551 -10.4017
95 2.0000 -0.3697961 -10.0627
96 2.0000 -0.3651054 -9.9350
97 2.0000 -0.3557334 -9.6800
98 2.0000 -0.3336462 -9.0790
99 2.0000 -0.3172060 -8.6316
100 1.9999 -0.3154613 -8.5841 (HOMO)
101 0.0001 -0.2966341 -8.0718 (LUMO)
102 -0.2818065 -7.6683
103 -0.2616638 -7.1202
104 -0.2445807 -6.6554
105 -0.2387325 -6.4962
... ... ...
200 0.7384362 20.0939
-------------------------------------------------------------
HL-Gap 0.0188272 Eh 0.5123 eV
Fermi-level -0.3059774 Eh -8.3261 eV
SCC (total) 0 d, 0 h, 0 min, 0.172 sec
SCC setup ... 0 min, 0.001 sec ( 0.372%)
Dispersion ... 0 min, 0.002 sec ( 0.872%)
classical contributions ... 0 min, 0.000 sec ( 0.226%)
integral evaluation ... 0 min, 0.021 sec ( 12.342%)
iterations ... 0 min, 0.073 sec ( 42.269%)
molecular gradient ... 0 min, 0.075 sec ( 43.433%)
printout ... 0 min, 0.001 sec ( 0.477%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -105.959979255617 Eh ::
:: gradient norm 0.261230923452 Eh/a0 ::
:: HOMO-LUMO gap 0.512314842147 eV ::
::.................................................::
:: SCC energy -107.752211211766 Eh ::
:: -> isotropic ES 0.006776525101 Eh ::
:: -> anisotropic ES 0.013911143357 Eh ::
:: -> anisotropic XC 0.056132286914 Eh ::
:: -> dispersion -0.115554410129 Eh ::
:: repulsion energy 1.790183337015 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -105.959979255617 Eh |
| GRADIENT NORM 0.261230923452 Eh/α |
| HOMO-LUMO GAP 0.512314842147 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:09.428
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.204 sec
* cpu-time: 0 d, 0 h, 0 min, 0.203 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.173 sec
* cpu-time: 0 d, 0 h, 0 min, 0.172 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -105.959979255620
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -105.959979256 Eh
Current gradient norm .... 0.261230923 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 .... 0.808867490
Lowest eigenvalues of augmented Hessian:
-0.256085715 0.007875236 0.009713353 0.012001019 0.012459038
Length of the computed step .... 0.726931147
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.256086
iter: 1 x= -0.441892 g= 2.359602 f(x)= 0.438429
iter: 2 x= -0.662496 g= 0.811203 f(x)= 0.178954
iter: 3 x= -0.847562 g= 0.337757 f(x)= 0.062507
iter: 4 x= -0.927242 g= 0.191502 f(x)= 0.015259
iter: 5 x= -0.937156 g= 0.154755 f(x)= 0.001534
iter: 6 x= -0.937285 g= 0.150870 f(x)= 0.000019
iter: 7 x= -0.937285 g= 0.150820 f(x)= 0.000000
iter: 8 x= -0.937285 g= 0.150820 f(x)= 0.000000
The output lambda is .... -0.937285 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1041683258 RMS(Int)= 0.2744346423
Iter 1: RMS(Cart)= 0.0019058129 RMS(Int)= 0.0004930018
Iter 2: RMS(Cart)= 0.0000580535 RMS(Int)= 0.0000127185
Iter 3: RMS(Cart)= 0.0000023720 RMS(Int)= 0.0000007178
Iter 4: RMS(Cart)= 0.0000000841 RMS(Int)= 0.0000000256
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.1258160979 0.0000050000 NO
RMS gradient 0.0161080106 0.0001000000 NO
MAX gradient 0.1382016070 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0862880875 0.0040000000 NO
........................................................
Max(Bonds) 0.0457 Max(Angles) 2.21
Max(Dihed) 2.19 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) 1.3612 0.004808 -0.0024 1.3587
2. B(C 2,C 1) 1.5250 0.004181 -0.0016 1.5235
3. B(C 3,C 2) 1.5744 -0.023900 0.0065 1.5809
4. B(C 4,C 3) 1.5617 -0.000506 0.0007 1.5625
5. B(C 5,C 4) 1.5617 0.021934 -0.0114 1.5503
6. B(C 6,C 5) 1.4244 0.018686 -0.0084 1.4160
7. B(C 7,C 6) 1.7491 0.055439 -0.0292 1.7199
8. B(C 8,C 7) 1.5395 -0.001354 0.0002 1.5397
9. B(C 9,C 8) 1.5048 -0.015328 0.0056 1.5104
10. B(C 10,C 9) 1.5694 0.028880 -0.0143 1.5551
11. B(C 11,C 10) 1.3750 -0.061872 0.0219 1.3969
12. B(C 12,C 11) 1.4938 0.000877 -0.0007 1.4931
13. B(C 13,C 12) 1.5162 -0.018029 0.0070 1.5232
14. B(C 14,C 13) 1.5194 0.003422 -0.0021 1.5172
15. B(C 15,C 14) 1.3750 -0.002443 0.0011 1.3762
16. B(C 16,C 15) 1.3859 -0.003654 0.0013 1.3872
17. B(C 17,C 16) 1.4090 0.030342 -0.0120 1.3970
18. B(C 18,C 17) 1.4977 -0.003848 0.0017 1.4994
19. B(C 19,C 18) 1.5643 0.017306 -0.0074 1.5569
20. B(C 20,C 19) 1.5327 0.026104 -0.0111 1.5215
21. B(C 21,C 20) 1.4489 0.068566 -0.0296 1.4193
22. B(C 22,C 21) 1.4950 0.060622 -0.0268 1.4682
23. B(C 23,C 22) 1.5354 0.080492 -0.0387 1.4967
24. B(C 24,C 23) 1.5272 0.073749 -0.0349 1.4923
25. B(C 25,C 24) 1.4954 0.049037 -0.0225 1.4729
26. B(C 26,C 25) 1.4475 0.056709 -0.0249 1.4227
27. B(C 27,C 26) 1.3679 -0.050152 0.0177 1.3856
28. B(C 27,C 0) 1.5165 0.021421 -0.0104 1.5060
29. B(C 28,C 27) 1.3865 0.015698 -0.0061 1.3804
30. B(C 29,C 28) 1.4933 0.061995 -0.0284 1.4649
31. B(C 29,C 24) 1.3644 -0.054430 0.0199 1.3843
32. B(C 30,C 29) 1.4617 0.029111 -0.0142 1.4476
33. B(C 31,C 30) 1.3790 -0.037284 0.0147 1.3937
34. B(C 32,C 31) 1.4338 0.040524 -0.0185 1.4154
35. B(C 32,C 5) 1.3119 -0.138202 0.0457 1.3575
36. B(C 33,C 32) 1.4528 -0.001201 0.0008 1.4536
37. B(C 33,C 28) 1.4526 -0.022938 0.0093 1.4618
38. B(C 33,C 2) 1.5796 0.020939 -0.0102 1.5693
39. B(C 34,C 31) 1.4591 0.006641 -0.0043 1.4548
40. B(C 35,C 34) 1.3836 -0.044740 0.0143 1.3980
41. B(C 35,C 10) 1.3868 -0.022843 0.0090 1.3959
42. B(C 35,C 6) 1.4006 -0.047078 0.0184 1.4191
43. B(C 36,C 34) 1.4189 -0.003369 0.0001 1.4190
44. B(C 37,C 36) 1.4277 -0.004313 0.0004 1.4281
45. B(C 37,C 11) 1.3856 -0.025349 0.0085 1.3941
46. B(C 38,C 37) 1.3936 -0.032343 0.0125 1.4061
47. B(C 38,C 14) 1.4280 0.018982 -0.0080 1.4200
48. B(C 39,C 38) 1.4135 -0.014316 0.0049 1.4183
49. B(C 39,C 17) 1.4150 0.008400 -0.0034 1.4116
50. B(C 40,C 39) 1.4629 0.016104 -0.0074 1.4554
51. B(C 40,C 20) 1.3958 -0.020906 0.0084 1.4041
52. B(C 41,C 40) 1.4367 0.019799 -0.0092 1.4276
53. B(C 41,C 36) 1.3701 -0.046948 0.0170 1.3871
54. B(C 42,C 41) 1.5064 0.044386 -0.0207 1.4857
55. B(C 42,C 30) 1.4504 0.041167 -0.0185 1.4319
56. B(C 42,C 22) 1.3814 -0.038930 0.0149 1.3963
57. B(H 43,C 0) 1.0849 0.005040 -0.0019 1.0830
58. B(H 44,C 1) 1.0900 0.007605 -0.0031 1.0868
59. B(H 45,C 2) 1.1042 0.002280 -0.0010 1.1032
60. B(H 46,C 3) 1.0938 0.003138 -0.0014 1.0923
61. B(H 47,C 3) 1.0926 0.000472 -0.0002 1.0924
62. B(H 48,C 4) 1.1383 0.010292 -0.0048 1.1334
63. B(H 49,C 4) 1.0972 0.003109 -0.0014 1.0958
64. B(H 50,C 7) 1.0907 0.001311 -0.0005 1.0902
65. B(H 51,C 7) 1.1134 0.012480 -0.0055 1.1079
66. B(H 52,C 8) 1.0977 0.002834 -0.0014 1.0963
67. B(H 53,C 8) 1.0895 -0.001053 0.0004 1.0900
68. B(H 54,C 9) 1.1066 0.008034 -0.0034 1.1032
69. B(H 55,C 9) 1.0999 0.004607 -0.0019 1.0980
70. B(H 56,C 12) 1.0945 0.000384 -0.0002 1.0943
71. B(H 57,C 12) 1.1026 0.003285 -0.0014 1.1011
72. B(H 58,C 13) 1.0997 0.002341 -0.0011 1.0987
73. B(H 59,C 13) 1.0956 0.001931 -0.0009 1.0948
74. B(H 60,C 15) 1.0934 0.008644 -0.0037 1.0897
75. B(H 61,C 16) 1.0877 0.004993 -0.0020 1.0856
76. B(H 62,C 18) 1.1010 0.003216 -0.0014 1.0997
77. B(H 63,C 18) 1.0984 0.002991 -0.0013 1.0971
78. B(H 64,C 19) 1.0948 0.001643 -0.0007 1.0942
79. B(H 65,C 19) 1.0972 0.001240 -0.0004 1.0968
80. B(H 66,C 21) 1.0902 0.004326 -0.0017 1.0885
81. B(H 67,C 23) 1.0875 0.002145 -0.0008 1.0867
82. B(H 68,C 25) 1.0793 -0.002957 0.0013 1.0805
83. B(H 69,C 26) 1.0857 0.002867 -0.0014 1.0843
84. B(H 70,C 33) 1.1151 0.004434 -0.0020 1.1131
85. A(C 1,C 0,C 27) 118.87 -0.016448 0.70 119.57
86. A(C 27,C 0,H 43) 120.57 0.013861 -0.62 119.95
87. A(C 1,C 0,H 43) 120.08 0.002682 -0.09 120.00
88. A(C 0,C 1,C 2) 118.30 -0.013206 0.62 118.91
89. A(C 0,C 1,H 44) 121.05 0.005646 -0.26 120.79
90. A(C 2,C 1,H 44) 120.45 0.007846 -0.37 120.08
91. A(C 33,C 2,H 45) 114.59 0.001355 -0.03 114.56
92. A(C 3,C 2,C 33) 104.75 -0.021338 0.85 105.60
93. A(C 1,C 2,H 45) 103.78 -0.004045 0.18 103.96
94. A(C 1,C 2,C 33) 102.94 0.021266 -0.91 102.03
95. A(C 1,C 2,C 3) 124.67 -0.003270 0.18 124.85
96. A(C 3,C 2,H 45) 106.59 0.006785 -0.29 106.30
97. A(C 2,C 3,C 4) 104.05 -0.011627 0.49 104.54
98. A(C 4,C 3,H 46) 111.63 0.004432 -0.22 111.41
99. A(C 2,C 3,H 47) 109.18 -0.002069 0.05 109.23
100. A(C 4,C 3,H 47) 109.78 0.000676 0.05 109.82
101. A(C 2,C 3,H 46) 113.91 0.010471 -0.45 113.46
102. A(H 46,C 3,H 47) 108.21 -0.002253 0.10 108.31
103. A(C 3,C 4,H 48) 94.97 0.011482 -0.38 94.59
104. A(C 3,C 4,H 49) 126.76 -0.005675 0.13 126.90
105. A(C 5,C 4,H 48) 108.16 0.005524 -0.36 107.80
106. A(C 3,C 4,C 5) 104.08 0.000832 -0.00 104.07
107. A(H 48,C 4,H 49) 86.03 -0.015770 0.85 86.87
108. A(C 5,C 4,H 49) 126.13 0.005121 -0.21 125.92
109. A(C 4,C 5,C 6) 149.30 -0.004266 -0.03 149.27
110. A(C 4,C 5,C 32) 97.67 0.005249 -0.14 97.52
111. A(C 6,C 5,C 32) 98.24 -0.005782 0.40 98.63
112. A(C 7,C 6,C 35) 103.29 -0.003875 0.30 103.60
113. A(C 5,C 6,C 35) 113.05 0.008351 -0.27 112.78
114. A(C 5,C 6,C 7) 120.07 0.006810 -0.44 119.63
115. A(C 6,C 7,H 51) 111.39 0.003148 -0.16 111.23
116. A(C 8,C 7,H 50) 111.72 -0.002658 0.10 111.82
117. A(C 6,C 7,H 50) 113.69 0.007948 -0.40 113.29
118. A(C 6,C 7,C 8) 109.61 -0.002601 0.08 109.70
119. A(H 50,C 7,H 51) 105.03 -0.003242 0.18 105.21
120. A(C 8,C 7,H 51) 104.99 -0.003398 0.26 105.25
121. A(C 7,C 8,C 9) 105.80 0.001581 -0.05 105.75
122. A(C 9,C 8,H 52) 108.66 -0.005791 0.31 108.96
123. A(C 7,C 8,H 52) 115.00 0.010331 -0.55 114.45
124. A(C 9,C 8,H 53) 109.80 -0.000814 0.02 109.82
125. A(H 52,C 8,H 53) 108.47 0.000333 -0.01 108.46
126. A(C 7,C 8,H 53) 109.03 -0.005945 0.29 109.32
127. A(C 8,C 9,H 55) 113.24 -0.005972 0.32 113.56
128. A(C 10,C 9,H 55) 112.63 0.007509 -0.30 112.32
129. A(C 8,C 9,C 10) 105.41 -0.017181 0.79 106.20
130. A(C 10,C 9,H 54) 110.70 0.011543 -0.63 110.07
131. A(C 8,C 9,H 54) 111.05 0.012648 -0.62 110.43
132. A(H 54,C 9,H 55) 103.96 -0.006869 0.36 104.31
133. A(C 11,C 10,C 35) 115.38 0.010485 -0.49 114.89
134. A(C 9,C 10,C 35) 116.38 0.013599 -0.62 115.76
135. A(C 9,C 10,C 11) 109.95 -0.021014 1.00 110.94
136. A(C 10,C 11,C 37) 111.03 -0.003646 0.29 111.32
137. A(C 12,C 11,C 37) 127.18 0.016926 -0.80 126.37
138. A(C 10,C 11,C 12) 114.78 -0.015202 0.64 115.42
139. A(H 56,C 12,H 57) 103.59 -0.001871 0.12 103.71
140. A(C 13,C 12,H 57) 107.32 -0.004165 0.22 107.54
141. A(C 11,C 12,C 13) 113.50 -0.003380 0.20 113.70
142. A(C 11,C 12,H 57) 108.86 0.004862 -0.25 108.61
143. A(C 13,C 12,H 56) 113.08 0.002635 -0.17 112.91
144. A(C 11,C 12,H 56) 109.91 0.002061 -0.12 109.79
145. A(C 12,C 13,C 14) 115.59 -0.006146 0.24 115.83
146. A(H 58,C 13,H 59) 106.75 0.000150 -0.01 106.74
147. A(C 12,C 13,H 59) 108.33 -0.003444 0.19 108.52
148. A(C 14,C 13,H 59) 111.21 0.007766 -0.38 110.83
149. A(C 14,C 13,H 58) 107.23 0.002665 -0.11 107.11
150. A(C 12,C 13,H 58) 107.31 -0.000756 0.06 107.37
151. A(C 13,C 14,C 15) 116.25 -0.004849 0.24 116.49
152. A(C 15,C 14,C 38) 120.77 0.008750 -0.38 120.39
153. A(C 13,C 14,C 38) 122.60 -0.004113 0.15 122.75
154. A(C 14,C 15,C 16) 119.03 -0.007534 0.34 119.38
155. A(C 16,C 15,H 60) 120.45 0.003504 -0.16 120.28
156. A(C 14,C 15,H 60) 120.50 0.004010 -0.18 120.31
157. A(C 15,C 16,H 61) 118.13 -0.003894 0.20 118.33
158. A(C 17,C 16,H 61) 121.20 0.007131 -0.33 120.87
159. A(C 15,C 16,C 17) 120.60 -0.003353 0.13 120.73
160. A(C 18,C 17,C 39) 118.47 -0.014008 0.66 119.13
161. A(C 16,C 17,C 39) 122.16 0.007212 -0.37 121.79
162. A(C 16,C 17,C 18) 119.36 0.006816 -0.30 119.07
163. A(C 19,C 18,H 62) 109.31 0.003527 -0.17 109.14
164. A(C 19,C 18,H 63) 110.31 0.001973 -0.09 110.23
165. A(H 62,C 18,H 63) 104.95 -0.001911 0.10 105.05
166. A(C 17,C 18,H 63) 108.97 -0.000476 0.02 108.99
167. A(C 17,C 18,H 62) 106.27 -0.000571 0.03 106.30
168. A(C 17,C 18,C 19) 116.35 -0.002587 0.12 116.46
169. A(C 20,C 19,H 65) 107.30 -0.001097 0.04 107.34
170. A(C 20,C 19,H 64) 110.30 0.000493 -0.04 110.26
171. A(C 18,C 19,C 20) 119.37 0.011418 -0.56 118.81
172. A(C 18,C 19,H 64) 107.09 -0.008395 0.43 107.52
173. A(H 64,C 19,H 65) 106.67 0.002084 -0.10 106.57
174. A(C 18,C 19,H 65) 105.36 -0.005293 0.28 105.65
175. A(C 19,C 20,C 21) 124.15 0.029283 -1.39 122.76
176. A(C 21,C 20,C 40) 118.52 -0.015133 0.69 119.21
177. A(C 19,C 20,C 40) 117.33 -0.014168 0.70 118.03
178. A(C 20,C 21,C 22) 126.98 0.013304 -0.70 126.29
179. A(C 22,C 21,H 66) 116.41 -0.007198 0.37 116.78
180. A(C 20,C 21,H 66) 116.51 -0.006360 0.34 116.86
181. A(C 21,C 22,C 23) 135.66 0.043068 -2.17 133.49
182. A(C 23,C 22,C 42) 111.83 -0.028411 1.41 113.23
183. A(C 21,C 22,C 42) 112.51 -0.014690 0.76 113.27
184. A(C 22,C 23,C 24) 130.61 0.021143 -1.05 129.56
185. A(C 24,C 23,H 67) 113.64 -0.013110 0.66 114.30
186. A(C 22,C 23,H 67) 115.70 -0.008237 0.40 116.10
187. A(C 23,C 24,C 29) 111.98 -0.015163 0.86 112.85
188. A(C 23,C 24,C 25) 137.87 0.039523 -2.04 135.82
189. A(C 25,C 24,C 29) 110.15 -0.024367 1.18 111.33
190. A(C 24,C 25,C 26) 129.05 0.021004 -1.02 128.03
191. A(C 26,C 25,H 68) 113.65 -0.013058 0.66 114.31
192. A(C 24,C 25,H 68) 117.24 -0.007827 0.35 117.60
193. A(C 25,C 26,C 27) 119.36 -0.004010 0.20 119.56
194. A(C 27,C 26,H 69) 117.93 -0.010791 0.50 118.43
195. A(C 25,C 26,H 69) 122.53 0.014554 -0.69 121.84
196. A(C 26,C 27,C 28) 110.47 -0.021590 1.05 111.52
197. A(C 0,C 27,C 28) 119.79 0.026610 -1.24 118.55
198. A(C 0,C 27,C 26) 129.04 -0.005145 0.19 129.22
199. A(C 29,C 28,C 33) 118.91 -0.012314 0.56 119.48
200. A(C 27,C 28,C 33) 108.54 -0.017936 0.94 109.48
201. A(C 27,C 28,C 29) 132.55 0.030236 -1.50 131.04
202. A(C 28,C 29,C 30) 126.17 0.016082 -0.79 125.38
203. A(C 24,C 29,C 30) 116.39 -0.013911 0.65 117.04
204. A(C 24,C 29,C 28) 117.43 -0.002252 0.14 117.57
205. A(C 31,C 30,C 42) 112.72 -0.024209 1.20 113.92
206. A(C 29,C 30,C 42) 132.28 0.044065 -2.21 130.06
207. A(C 29,C 30,C 31) 114.58 -0.020254 1.03 115.61
208. A(C 32,C 31,C 34) 119.28 -0.001936 0.19 119.46
209. A(C 30,C 31,C 34) 123.38 0.000511 -0.20 123.19
210. A(C 30,C 31,C 32) 116.60 0.002012 -0.02 116.58
211. A(C 31,C 32,C 33) 132.95 0.024149 -1.35 131.59
212. A(C 5,C 32,C 33) 111.05 -0.017998 1.05 112.10
213. A(C 5,C 32,C 31) 111.50 -0.004493 0.22 111.72
214. A(C 28,C 33,C 32) 106.97 -0.011976 0.69 107.67
215. A(C 2,C 33,C 32) 122.65 0.021307 -1.01 121.63
216. A(C 2,C 33,C 28) 110.76 -0.007018 0.16 110.92
217. A(C 32,C 33,H 70) 99.80 -0.010838 0.53 100.33
218. A(C 28,C 33,H 70) 111.20 0.005437 -0.22 110.98
219. A(C 2,C 33,H 70) 104.73 0.003669 -0.16 104.57
220. A(C 35,C 34,C 36) 116.03 -0.011694 0.55 116.58
221. A(C 31,C 34,C 36) 124.12 0.031922 -1.40 122.72
222. A(C 31,C 34,C 35) 114.68 -0.021856 0.95 115.62
223. A(C 10,C 35,C 34) 114.10 0.001775 0.02 114.12
224. A(C 6,C 35,C 34) 110.75 0.000770 -0.17 110.58
225. A(C 6,C 35,C 10) 118.72 -0.002674 0.17 118.88
226. A(C 37,C 36,C 41) 124.86 0.013619 -0.64 124.22
227. A(C 34,C 36,C 41) 114.67 -0.014549 0.72 115.39
228. A(C 34,C 36,C 37) 119.56 0.000366 -0.04 119.51
229. A(C 36,C 37,C 38) 121.04 0.017044 -0.76 120.28
230. A(C 11,C 37,C 38) 118.40 -0.007702 0.39 118.79
231. A(C 11,C 37,C 36) 118.54 -0.009940 0.40 118.94
232. A(C 37,C 38,C 39) 116.98 -0.010318 0.47 117.45
233. A(C 14,C 38,C 39) 121.29 0.005165 -0.26 121.03
234. A(C 14,C 38,C 37) 121.02 0.004885 -0.20 120.82
235. A(C 38,C 39,C 40) 120.11 -0.006660 0.27 120.38
236. A(C 17,C 39,C 40) 123.82 0.016970 -0.80 123.02
237. A(C 17,C 39,C 38) 115.55 -0.010682 0.55 116.10
238. A(C 39,C 40,C 41) 121.90 0.006871 -0.35 121.55
239. A(C 20,C 40,C 41) 116.07 -0.008625 0.42 116.50
240. A(C 20,C 40,C 39) 121.56 0.001367 -0.06 121.51
241. A(C 40,C 41,C 42) 124.37 0.026959 -1.27 123.09
242. A(C 36,C 41,C 42) 121.22 -0.005935 0.25 121.47
243. A(C 36,C 41,C 40) 114.01 -0.021643 1.05 115.06
244. A(C 30,C 42,C 41) 123.33 0.011284 -0.53 122.81
245. A(C 22,C 42,C 41) 120.35 -0.002866 0.15 120.50
246. A(C 22,C 42,C 30) 116.04 -0.008778 0.40 116.43
247. D(C 2,C 1,C 0,C 27) 15.98 -0.000467 -0.04 15.94
248. D(H 44,C 1,C 0,C 27) -158.97 -0.004544 0.19 -158.78
249. D(H 44,C 1,C 0,H 43) 13.09 -0.002673 0.08 13.17
250. D(C 2,C 1,C 0,H 43) -171.96 0.001404 -0.14 -172.10
251. D(C 3,C 2,C 1,H 44) -39.97 -0.011074 0.50 -39.47
252. D(C 33,C 2,C 1,C 0) 26.59 -0.003035 0.27 26.86
253. D(C 33,C 2,C 1,H 44) -158.43 0.000910 0.05 -158.38
254. D(H 45,C 2,C 1,H 44) 81.84 -0.007749 0.39 82.23
255. D(H 45,C 2,C 1,C 0) -93.14 -0.011694 0.61 -92.53
256. D(C 3,C 2,C 1,C 0) 145.05 -0.015019 0.72 145.77
257. D(H 46,C 3,C 2,C 33) -165.78 0.005654 -0.29 -166.07
258. D(C 4,C 3,C 2,C 33) -44.00 0.009211 -0.48 -44.49
259. D(C 4,C 3,C 2,C 1) -161.62 0.001550 -0.12 -161.74
260. D(H 47,C 3,C 2,C 33) 73.15 0.003002 -0.15 72.99
261. D(H 46,C 3,C 2,C 1) 76.60 -0.002007 0.07 76.68
262. D(H 47,C 3,C 2,H 45) -165.02 -0.003047 0.10 -164.91
263. D(C 4,C 3,C 2,H 45) 77.83 0.003162 -0.23 77.61
264. D(H 47,C 3,C 2,C 1) -44.47 -0.004659 0.21 -44.26
265. D(H 46,C 3,C 2,H 45) -43.94 -0.000395 -0.03 -43.97
266. D(H 48,C 4,C 3,C 2) -35.25 -0.014879 0.72 -34.53
267. D(C 5,C 4,C 3,C 2) 74.89 -0.005506 0.23 75.12
268. D(H 48,C 4,C 3,H 47) -151.99 -0.006648 0.39 -151.60
269. D(H 49,C 4,C 3,C 2) -124.00 -0.003321 -0.06 -124.06
270. D(H 49,C 4,C 3,H 46) -0.72 0.004432 -0.41 -1.14
271. D(H 49,C 4,C 3,H 47) 119.26 0.004911 -0.39 118.87
272. D(C 5,C 4,C 3,H 46) -161.83 0.002247 -0.13 -161.96
273. D(C 5,C 4,C 3,H 47) -41.84 0.002726 -0.11 -41.95
274. D(H 48,C 4,C 3,H 46) 88.02 -0.007126 0.37 88.39
275. D(C 6,C 5,C 4,H 48) -108.19 -0.012836 0.57 -107.62
276. D(C 6,C 5,C 4,H 49) -9.62 -0.026952 1.31 -8.31
277. D(C 6,C 5,C 4,C 3) 151.65 -0.027492 1.11 152.76
278. D(C 32,C 5,C 4,H 48) 12.46 -0.020213 1.15 13.61
279. D(C 32,C 5,C 4,H 49) 111.04 -0.034329 1.88 112.92
280. D(C 32,C 5,C 4,C 3) -87.70 -0.034869 1.69 -86.01
281. D(C 35,C 6,C 5,C 4) 37.33 -0.043430 2.19 39.51
282. D(C 35,C 6,C 5,C 32) -83.19 -0.038631 1.74 -81.45
283. D(C 7,C 6,C 5,C 4) 159.69 -0.035132 1.98 161.67
284. D(C 7,C 6,C 5,C 32) 39.17 -0.030333 1.54 40.70
285. D(H 51,C 7,C 6,C 35) 59.47 0.001854 -0.00 59.46
286. D(H 50,C 7,C 6,C 5) 50.89 -0.007567 0.25 51.14
287. D(C 8,C 7,C 6,C 35) -56.28 0.005746 -0.27 -56.56
288. D(C 8,C 7,C 6,C 5) 176.72 -0.007164 0.14 176.86
289. D(H 51,C 7,C 6,C 5) -67.53 -0.011056 0.41 -67.12
290. D(H 50,C 7,C 6,C 35) 177.89 0.005343 -0.17 177.72
291. D(H 53,C 8,C 7,H 51) -172.53 -0.001399 0.07 -172.46
292. D(H 53,C 8,C 7,H 50) 74.17 0.005497 -0.32 73.84
293. D(H 52,C 8,C 7,H 51) 65.43 -0.004500 0.24 65.66
294. D(H 52,C 8,C 7,C 6) -174.83 -0.004036 0.23 -174.59
295. D(H 52,C 8,C 7,H 50) -47.88 0.002396 -0.16 -48.04
296. D(C 9,C 8,C 7,H 51) -54.49 -0.004494 0.21 -54.28
297. D(H 53,C 8,C 7,C 6) -52.78 -0.000935 0.07 -52.71
298. D(C 9,C 8,C 7,H 50) -167.80 0.002402 -0.18 -167.98
299. D(C 9,C 8,C 7,C 6) 65.25 -0.004030 0.21 65.47
300. D(H 55,C 9,C 8,H 53) -68.47 0.001035 -0.05 -68.52
301. D(H 55,C 9,C 8,C 7) 174.02 0.007571 -0.38 173.64
302. D(H 55,C 9,C 8,H 52) 50.02 -0.002467 0.13 50.15
303. D(H 54,C 9,C 8,H 52) -66.50 0.001570 -0.11 -66.61
304. D(H 54,C 9,C 8,H 53) 175.01 0.005071 -0.30 174.72
305. D(C 10,C 9,C 8,H 53) 55.08 -0.005245 0.31 55.39
306. D(H 54,C 9,C 8,C 7) 57.49 0.011608 -0.62 56.87
307. D(C 10,C 9,C 8,H 52) 173.57 -0.008747 0.49 174.06
308. D(C 10,C 9,C 8,C 7) -62.44 0.001291 -0.02 -62.46
309. D(C 11,C 10,C 9,C 8) -167.67 0.024055 -1.27 -168.94
310. D(C 11,C 10,C 9,H 54) 72.17 0.012963 -0.67 71.50
311. D(C 35,C 10,C 9,H 55) -177.28 0.002294 -0.22 -177.50
312. D(C 35,C 10,C 9,C 8) 58.78 0.016944 -0.98 57.81
313. D(C 11,C 10,C 9,H 55) -43.74 0.009405 -0.51 -44.25
314. D(C 35,C 10,C 9,H 54) -61.38 0.005852 -0.38 -61.76
315. D(C 37,C 11,C 10,C 35) 55.73 0.019172 -1.03 54.70
316. D(C 37,C 11,C 10,C 9) -78.32 0.010355 -0.66 -78.98
317. D(C 12,C 11,C 10,C 35) -151.33 0.021123 -1.06 -152.39
318. D(C 12,C 11,C 10,C 9) 74.62 0.012306 -0.70 73.92
319. D(H 57,C 12,C 11,C 37) 134.02 -0.006562 0.38 134.40
320. D(H 57,C 12,C 11,C 10) -13.78 0.000000 -0.04 -13.82
321. D(H 56,C 12,C 11,C 37) -113.16 -0.005091 0.32 -112.84
322. D(H 56,C 12,C 11,C 10) 99.04 0.001471 -0.10 98.94
323. D(C 13,C 12,C 11,C 37) 14.58 -0.002510 0.15 14.73
324. D(C 13,C 12,C 11,C 10) -133.22 0.004052 -0.27 -133.49
325. D(H 59,C 13,C 12,H 56) -13.58 0.001551 -0.09 -13.66
326. D(H 58,C 13,C 12,H 57) -14.88 0.000099 -0.02 -14.90
327. D(H 58,C 13,C 12,H 56) -128.49 0.003475 -0.20 -128.69
328. D(H 58,C 13,C 12,C 11) 105.43 0.001250 -0.06 105.38
329. D(H 59,C 13,C 12,C 11) -139.65 -0.000674 0.05 -139.60
330. D(C 14,C 13,C 12,H 57) -134.44 0.001121 -0.07 -134.51
331. D(C 14,C 13,C 12,H 56) 111.96 0.004497 -0.25 111.71
332. D(H 59,C 13,C 12,H 57) 100.03 -0.001825 0.09 100.12
333. D(C 14,C 13,C 12,C 11) -14.12 0.002272 -0.11 -14.23
334. D(C 38,C 14,C 13,H 58) -110.02 0.005233 -0.27 -110.30
335. D(C 38,C 14,C 13,H 59) 133.62 -0.000691 0.01 133.63
336. D(C 15,C 14,C 13,H 58) 62.94 0.003905 -0.20 62.74
337. D(C 15,C 14,C 13,H 59) -53.42 -0.002019 0.09 -53.33
338. D(C 38,C 14,C 13,C 12) 9.57 0.002343 -0.13 9.45
339. D(C 15,C 14,C 13,C 12) -177.47 0.001015 -0.05 -177.52
340. D(H 60,C 15,C 14,C 38) 176.16 -0.001362 0.07 176.24
341. D(H 60,C 15,C 14,C 13) 3.06 0.000889 -0.04 3.02
342. D(C 16,C 15,C 14,C 38) -1.92 -0.000771 0.04 -1.88
343. D(C 16,C 15,C 14,C 13) -175.02 0.001479 -0.07 -175.09
344. D(H 61,C 16,C 15,C 14) -178.26 -0.000322 0.01 -178.25
345. D(C 17,C 16,C 15,H 60) -173.14 0.002337 -0.13 -173.27
346. D(C 17,C 16,C 15,C 14) 4.94 0.001757 -0.10 4.84
347. D(H 61,C 16,C 15,H 60) 3.65 0.000258 -0.02 3.63
348. D(C 39,C 17,C 16,H 61) -177.74 0.001165 -0.07 -177.81
349. D(C 39,C 17,C 16,C 15) -1.05 -0.001350 0.07 -0.98
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000082 -0.00 3.24
351. D(C 18,C 17,C 16,C 15) 179.93 -0.002596 0.13 180.06
352. D(H 63,C 18,C 17,C 39) 137.83 0.000992 -0.06 137.77
353. D(H 62,C 18,C 17,C 39) -109.55 -0.001712 0.08 -109.47
354. D(H 62,C 18,C 17,C 16) 69.51 -0.000312 0.00 69.51
355. D(H 63,C 18,C 17,C 16) -43.11 0.002392 -0.13 -43.24
356. D(C 19,C 18,C 17,C 39) 12.39 0.000722 -0.05 12.34
357. D(C 19,C 18,C 17,C 16) -168.56 0.002122 -0.12 -168.67
358. D(H 65,C 19,C 18,H 63) 116.71 -0.001783 0.10 116.81
359. D(H 65,C 19,C 18,C 17) -118.53 -0.002794 0.14 -118.39
360. D(H 64,C 19,C 18,H 63) 3.40 0.001881 -0.09 3.30
361. D(H 64,C 19,C 18,H 62) -111.51 0.001066 -0.06 -111.58
362. D(H 64,C 19,C 18,C 17) 128.16 0.000870 -0.05 128.11
363. D(C 20,C 19,C 18,H 63) -122.72 -0.000109 0.01 -122.71
364. D(H 65,C 19,C 18,H 62) 1.80 -0.002597 0.13 1.93
365. D(C 20,C 19,C 18,H 62) 122.37 -0.000924 0.04 122.41
366. D(C 20,C 19,C 18,C 17) 2.04 -0.001120 0.05 2.10
367. D(C 40,C 20,C 19,H 65) 104.46 -0.001617 0.09 104.55
368. D(C 40,C 20,C 19,H 64) -139.72 0.000502 -0.03 -139.75
369. D(C 40,C 20,C 19,C 18) -15.13 -0.001399 0.07 -15.06
370. D(C 21,C 20,C 19,H 65) -76.05 -0.004154 0.24 -75.81
371. D(C 21,C 20,C 19,H 64) 39.77 -0.002034 0.12 39.88
372. D(C 21,C 20,C 19,C 18) 164.36 -0.003936 0.22 164.57
373. D(C 22,C 21,C 20,C 19) -176.79 0.005368 -0.33 -177.12
374. D(H 66,C 21,C 20,C 40) 179.04 -0.002496 0.13 179.17
375. D(H 66,C 21,C 20,C 19) -0.45 0.000061 -0.02 -0.47
376. D(C 22,C 21,C 20,C 40) 2.69 0.002812 -0.18 2.51
377. D(C 42,C 22,C 21,H 66) 173.12 -0.000621 0.03 173.15
378. D(C 42,C 22,C 21,C 20) -10.53 -0.005899 0.33 -10.20
379. D(C 23,C 22,C 21,H 66) -7.68 -0.004324 0.24 -7.44
380. D(C 23,C 22,C 21,C 20) 168.67 -0.009601 0.54 169.21
381. D(H 67,C 23,C 22,C 42) -177.52 -0.003115 0.16 -177.36
382. D(H 67,C 23,C 22,C 21) 3.28 0.000496 -0.05 3.23
383. D(C 24,C 23,C 22,C 42) 5.34 0.002876 -0.19 5.15
384. D(C 24,C 23,C 22,C 21) -173.86 0.006487 -0.40 -174.26
385. D(C 29,C 24,C 23,H 67) 172.04 -0.002390 0.12 172.16
386. D(C 29,C 24,C 23,C 22) -10.78 -0.008195 0.46 -10.32
387. D(C 25,C 24,C 23,H 67) -8.24 -0.004585 0.26 -7.98
388. D(C 25,C 24,C 23,C 22) 168.95 -0.010390 0.60 169.55
389. D(H 68,C 25,C 24,C 29) -176.98 -0.000363 -0.01 -176.99
390. D(H 68,C 25,C 24,C 23) 3.29 0.001792 -0.14 3.15
391. D(C 26,C 25,C 24,C 29) 0.25 0.002444 -0.17 0.08
392. D(C 26,C 25,C 24,C 23) -179.48 0.004598 -0.31 -179.79
393. D(H 69,C 26,C 25,H 68) -7.13 -0.002097 0.12 -7.01
394. D(H 69,C 26,C 25,C 24) 175.55 -0.004900 0.29 175.84
395. D(C 27,C 26,C 25,H 68) 167.89 -0.006050 0.31 168.20
396. D(C 27,C 26,C 25,C 24) -9.43 -0.008853 0.48 -8.95
397. D(C 28,C 27,C 26,H 69) -174.70 -0.001048 0.05 -174.65
398. D(C 28,C 27,C 26,C 25) 10.05 0.001477 -0.08 9.98
399. D(C 0,C 27,C 26,H 69) 15.12 -0.002556 0.15 15.27
400. D(C 0,C 27,C 26,C 25) -160.12 -0.000032 0.02 -160.10
401. D(C 28,C 27,C 0,H 43) 161.74 -0.004566 0.26 161.99
402. D(C 28,C 27,C 0,C 1) -26.24 -0.003615 0.19 -26.05
403. D(C 26,C 27,C 0,H 43) -28.87 -0.007296 0.36 -28.52
404. D(C 26,C 27,C 0,C 1) 143.15 -0.006345 0.29 143.44
405. D(C 33,C 28,C 27,C 26) 174.99 -0.002317 0.12 175.11
406. D(C 33,C 28,C 27,C 0) -13.79 -0.003968 0.17 -13.63
407. D(C 29,C 28,C 27,C 26) -4.36 -0.000605 -0.02 -4.38
408. D(C 29,C 28,C 27,C 0) 166.86 -0.002257 0.03 166.89
409. D(C 30,C 29,C 28,C 33) -4.96 -0.008590 0.45 -4.51
410. D(C 30,C 29,C 28,C 27) 174.33 -0.010433 0.60 174.93
411. D(C 24,C 29,C 28,C 33) 176.26 -0.003665 0.16 176.42
412. D(C 24,C 29,C 28,C 27) -4.45 -0.005509 0.31 -4.14
413. D(C 30,C 29,C 24,C 25) -173.14 0.004070 -0.24 -173.37
414. D(C 30,C 29,C 24,C 23) 6.67 0.002683 -0.15 6.52
415. D(C 28,C 29,C 24,C 25) 5.76 -0.000008 0.00 5.76
416. D(C 28,C 29,C 24,C 23) -174.44 -0.001395 0.09 -174.35
417. D(C 42,C 30,C 29,C 28) -177.71 0.005249 -0.33 -178.04
418. D(C 42,C 30,C 29,C 24) 1.08 0.000492 -0.05 1.03
419. D(C 31,C 30,C 29,C 28) -5.90 -0.001512 0.07 -5.83
420. D(C 31,C 30,C 29,C 24) 172.89 -0.006270 0.35 173.24
421. D(C 34,C 31,C 30,C 42) 5.26 0.004844 -0.23 5.03
422. D(C 34,C 31,C 30,C 29) -168.18 0.004474 -0.25 -168.42
423. D(C 32,C 31,C 30,C 42) 175.28 0.008555 -0.38 174.90
424. D(C 32,C 31,C 30,C 29) 1.84 0.008185 -0.40 1.44
425. D(C 33,C 32,C 31,C 34) -174.05 0.002655 -0.21 -174.25
426. D(C 33,C 32,C 31,C 30) 15.50 -0.001132 -0.02 15.48
427. D(C 5,C 32,C 31,C 34) -20.67 0.000821 -0.07 -20.74
428. D(C 5,C 32,C 31,C 30) 168.88 -0.002966 0.12 169.00
429. D(C 33,C 32,C 5,C 6) -138.09 0.002851 -0.31 -138.40
430. D(C 33,C 32,C 5,C 4) 68.25 0.008160 -0.42 67.83
431. D(C 31,C 32,C 5,C 6) 62.48 -0.006813 0.21 62.69
432. D(C 31,C 32,C 5,C 4) -91.17 -0.001504 0.10 -91.07
433. D(H 70,C 33,C 32,C 5) 66.03 -0.007671 0.38 66.41
434. D(C 28,C 33,C 32,C 31) -24.63 -0.009605 0.57 -24.06
435. D(C 28,C 33,C 32,C 5) -178.09 -0.010352 0.58 -177.51
436. D(C 2,C 33,C 32,C 5) -48.63 -0.014192 0.65 -47.98
437. D(H 70,C 33,C 28,C 29) 124.84 -0.010114 0.55 125.39
438. D(H 70,C 33,C 28,C 27) -54.61 -0.009007 0.46 -54.16
439. D(C 32,C 33,C 28,C 29) 16.82 0.006124 -0.32 16.50
440. D(C 32,C 33,C 28,C 27) -162.63 0.007232 -0.41 -163.05
441. D(C 2,C 33,C 28,C 29) -119.14 -0.006591 0.32 -118.82
442. D(C 2,C 33,C 28,C 27) 61.41 -0.005483 0.22 61.63
443. D(H 70,C 33,C 2,H 45) 163.70 -0.000283 0.02 163.72
444. D(H 70,C 33,C 2,C 3) -79.86 -0.005018 0.19 -79.67
445. D(H 70,C 33,C 2,C 1) 51.75 -0.008553 0.36 52.11
446. D(C 32,C 33,C 2,H 45) -84.12 0.000100 0.03 -84.09
447. D(C 32,C 33,C 2,C 3) 32.32 -0.004635 0.20 32.52
448. D(C 2,C 33,C 32,C 31) 104.84 -0.013445 0.63 105.48
449. D(C 32,C 33,C 2,C 1) 163.93 -0.008170 0.37 164.30
450. D(C 28,C 33,C 2,H 45) 43.73 -0.005251 0.29 44.02
451. D(C 28,C 33,C 2,C 3) 160.17 -0.009985 0.46 160.63
452. D(H 70,C 33,C 32,C 31) -140.51 -0.006924 0.36 -140.14
453. D(C 28,C 33,C 2,C 1) -68.22 -0.013521 0.63 -67.59
454. D(C 36,C 34,C 31,C 32) -169.47 -0.006029 0.25 -169.23
455. D(C 36,C 34,C 31,C 30) 0.29 -0.001845 0.07 0.36
456. D(C 35,C 34,C 31,C 32) -15.99 -0.014408 0.68 -15.31
457. D(C 35,C 34,C 31,C 30) 153.77 -0.010223 0.51 154.28
458. D(C 10,C 35,C 34,C 31) -135.55 -0.008287 0.23 -135.32
459. D(C 6,C 35,C 34,C 36) 157.23 -0.004900 0.16 157.40
460. D(C 6,C 35,C 34,C 31) 1.52 -0.009661 0.33 1.86
461. D(C 34,C 35,C 10,C 11) -55.42 -0.019078 1.05 -54.37
462. D(C 34,C 35,C 10,C 9) 75.63 -0.025785 1.40 77.03
463. D(C 6,C 35,C 10,C 11) 171.15 -0.019374 1.10 172.24
464. D(C 6,C 35,C 10,C 9) -57.80 -0.026081 1.45 -56.35
465. D(C 34,C 35,C 6,C 7) -83.48 0.002715 -0.25 -83.73
466. D(C 34,C 35,C 6,C 5) 47.83 0.014226 -0.77 47.06
467. D(C 10,C 35,C 6,C 7) 51.38 0.003501 -0.22 51.15
468. D(C 10,C 35,C 34,C 36) 20.16 -0.003526 0.06 20.22
469. D(C 10,C 35,C 6,C 5) -177.31 0.015012 -0.74 -178.05
470. D(C 41,C 36,C 34,C 35) -159.68 0.004865 -0.23 -159.91
471. D(C 41,C 36,C 34,C 31) -6.52 -0.005823 0.30 -6.23
472. D(C 37,C 36,C 34,C 35) 9.91 0.003131 -0.12 9.79
473. D(C 37,C 36,C 34,C 31) 163.07 -0.007557 0.40 163.47
474. D(C 38,C 37,C 36,C 34) -171.98 0.002284 -0.15 -172.14
475. D(C 11,C 37,C 36,C 41) 160.03 -0.006697 0.34 160.37
476. D(C 11,C 37,C 36,C 34) -8.43 -0.001467 0.06 -8.37
477. D(C 38,C 37,C 11,C 12) -7.80 0.003824 -0.20 -8.01
478. D(C 38,C 37,C 11,C 10) 140.97 -0.005896 0.31 141.29
479. D(C 36,C 37,C 11,C 12) -171.79 0.003332 -0.22 -172.01
480. D(C 38,C 37,C 36,C 41) -3.52 -0.002946 0.13 -3.40
481. D(C 36,C 37,C 11,C 10) -23.02 -0.006388 0.30 -22.72
482. D(C 39,C 38,C 37,C 36) -5.83 -0.003987 0.21 -5.62
483. D(C 39,C 38,C 37,C 11) -169.40 0.000124 -0.01 -169.41
484. D(C 14,C 38,C 37,C 36) 164.61 -0.005319 0.28 164.89
485. D(C 14,C 38,C 37,C 11) 1.04 -0.001208 0.06 1.10
486. D(C 39,C 38,C 14,C 15) -5.14 -0.002963 0.15 -4.99
487. D(C 39,C 38,C 14,C 13) 167.51 -0.005331 0.27 167.79
488. D(C 37,C 38,C 14,C 15) -175.17 -0.000097 0.00 -175.16
489. D(C 37,C 38,C 14,C 13) -2.51 -0.002465 0.13 -2.39
490. D(C 40,C 39,C 38,C 14) -163.41 0.003948 -0.21 -163.62
491. D(C 17,C 39,C 38,C 37) 179.03 0.001163 -0.06 178.97
492. D(C 17,C 39,C 38,C 14) 8.62 0.002533 -0.14 8.48
493. D(C 40,C 39,C 17,C 18) -14.91 -0.003387 0.17 -14.74
494. D(C 40,C 39,C 17,C 16) 166.06 -0.004817 0.25 166.30
495. D(C 38,C 39,C 17,C 18) 173.39 0.000311 -0.01 173.38
496. D(C 40,C 39,C 38,C 37) 7.00 0.002578 -0.13 6.87
497. D(C 38,C 39,C 17,C 16) -5.64 -0.001119 0.07 -5.57
498. D(C 41,C 40,C 20,C 21) 6.76 0.000050 -0.01 6.75
499. D(C 41,C 40,C 20,C 19) -173.72 -0.002104 0.12 -173.60
500. D(C 39,C 40,C 20,C 21) -165.53 0.002718 -0.15 -165.68
501. D(C 39,C 40,C 20,C 19) 13.99 0.000564 -0.03 13.96
502. D(C 41,C 40,C 39,C 38) 0.52 -0.000023 -0.01 0.50
503. D(C 41,C 40,C 39,C 17) -170.82 0.004027 -0.22 -171.04
504. D(C 20,C 40,C 39,C 38) 172.36 -0.004066 0.20 172.56
505. D(C 20,C 40,C 39,C 17) 1.02 -0.000017 -0.01 1.02
506. D(C 42,C 41,C 40,C 39) 163.70 -0.009239 0.49 164.19
507. D(C 42,C 41,C 40,C 20) -8.57 -0.006095 0.32 -8.25
508. D(C 36,C 41,C 40,C 39) -9.04 -0.002927 0.15 -8.88
509. D(C 36,C 41,C 40,C 20) 178.70 0.000218 -0.01 178.69
510. D(C 42,C 41,C 36,C 37) -162.32 0.007702 -0.40 -162.71
511. D(C 42,C 41,C 36,C 34) 6.64 0.004049 -0.20 6.44
512. D(C 40,C 41,C 36,C 37) 10.67 0.004323 -0.21 10.46
513. D(C 40,C 41,C 36,C 34) 179.63 0.000669 -0.01 179.62
514. D(C 30,C 42,C 41,C 36) -1.16 -0.001658 0.07 -1.09
515. D(C 22,C 42,C 41,C 40) 0.27 0.001302 -0.08 0.19
516. D(C 22,C 42,C 41,C 36) 172.51 -0.006273 0.32 172.83
517. D(C 41,C 42,C 30,C 31) -4.93 -0.004340 0.22 -4.71
518. D(C 41,C 42,C 30,C 29) 167.00 -0.010880 0.61 167.61
519. D(C 22,C 42,C 30,C 31) -178.84 -0.000189 -0.02 -178.86
520. D(C 22,C 42,C 30,C 29) -6.92 -0.006729 0.37 -6.54
521. D(C 41,C 42,C 22,C 23) -170.96 0.003580 -0.20 -171.16
522. D(C 41,C 42,C 22,C 21) 8.44 0.001376 -0.08 8.36
523. D(C 30,C 42,C 22,C 23) 3.15 0.000501 -0.02 3.13
524. D(C 30,C 42,C 41,C 40) -173.39 0.005916 -0.33 -173.73
525. D(C 30,C 42,C 22,C 21) -177.45 -0.001703 0.10 -177.36
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.941056 -2.788960 3.138454
C 5.608982 -1.487371 2.934407
C 6.676875 -0.416778 3.119857
C 6.780666 0.912687 2.270743
C 8.244615 1.410080 2.497026
C 9.105665 0.456941 1.629256
C 10.283141 0.226012 0.877248
C 10.765621 -1.386895 0.525334
C 12.022575 -1.369827 -0.363940
C 13.117850 -0.768807 0.485072
C 12.663415 0.680822 0.817480
C 13.707200 1.413605 1.387753
C 14.782228 1.839703 0.443118
C 16.190994 1.583311 0.962510
C 16.302644 1.266204 2.441984
C 17.573955 1.084435 2.936527
C 17.740949 0.691613 4.256403
C 16.636719 0.382843 5.054432
C 16.860083 -0.036379 6.476574
C 15.629939 -0.625002 7.227682
C 14.317203 -0.781485 6.474483
C 13.248724 -1.584391 6.951899
C 11.976979 -1.837021 6.263118
C 10.848482 -2.790760 6.501137
C 9.636139 -3.053687 5.671921
C 8.560279 -4.059629 5.662744
C 7.458549 -4.156195 4.767906
C 7.210227 -3.125296 3.876135
C 8.247671 -2.214999 3.853065
C 9.471918 -2.131082 4.652993
C 10.538324 -1.172401 4.454623
C 10.412093 -0.354408 3.333120
C 9.250413 -0.534629 2.545051
C 7.994761 -1.213911 2.818429
C 11.488237 0.489799 2.837545
C 11.437232 0.796480 1.474458
C 12.765260 0.545375 3.453712
C 13.868449 1.100765 2.736751
C 15.170289 1.015756 3.261430
C 15.316110 0.475685 4.564730
C 14.172392 -0.103790 5.253299
C 12.882617 -0.157561 4.643824
C 11.784337 -1.023719 5.144445
H 5.236569 -3.572865 2.889438
H 4.581119 -1.201336 2.727235
H 6.560222 -0.104159 4.171371
H 6.052217 1.672768 2.562030
H 6.628103 0.677749 1.214907
H 8.299266 1.046459 3.569156
H 8.554933 2.389983 2.876729
H 9.968814 -1.989736 0.089257
H 11.066883 -1.925357 1.445470
H 12.344561 -2.357767 -0.713545
H 11.840464 -0.738376 -1.233487
H 13.245945 -1.348020 1.415190
H 14.107019 -0.796830 0.009409
H 14.621544 2.879944 0.143905
H 14.667474 1.277185 -0.496487
H 16.589947 0.718131 0.415394
H 16.819849 2.439978 0.699463
H 18.440267 1.217789 2.289049
H 18.751635 0.581183 4.637061
H 17.214279 0.857620 7.010006
H 17.699873 -0.741382 6.513244
H 15.935266 -1.582682 7.659909
H 15.444993 0.053207 8.069559
H 13.407214 -2.103697 7.895354
H 10.929436 -3.416078 7.386184
H 8.561937 -4.801601 6.448216
H 6.756417 -4.981283 4.811749
H 7.810583 -1.697472 1.832893
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.226970 -5.270371 5.930818
1 C 6.0000 0 12.011 10.599440 -2.810725 5.545225
2 C 6.0000 0 12.011 12.617464 -0.787596 5.895674
3 C 6.0000 0 12.011 12.813601 1.724728 4.291083
4 C 6.0000 0 12.011 15.580064 2.664664 4.718696
5 C 6.0000 0 12.011 17.207213 0.863494 3.078848
6 C 6.0000 0 12.011 19.432320 0.427101 1.657758
7 C 6.0000 0 12.011 20.344075 -2.620851 0.992737
8 C 6.0000 0 12.011 22.719373 -2.588598 -0.687748
9 C 6.0000 0 12.011 24.789143 -1.452834 0.916653
10 C 6.0000 0 12.011 23.930386 1.286566 1.544814
11 C 6.0000 0 12.011 25.902854 2.671327 2.622473
12 C 6.0000 0 12.011 27.934363 3.476535 0.837371
13 C 6.0000 0 12.011 30.596545 2.992023 1.818881
14 C 6.0000 0 12.011 30.807533 2.392779 4.614682
15 C 6.0000 0 12.011 33.209963 2.049286 5.549233
16 C 6.0000 0 12.011 33.525534 1.306959 8.043436
17 C 6.0000 0 12.011 31.438842 0.723468 9.551492
18 C 6.0000 0 12.011 31.860940 -0.068746 12.238951
19 C 6.0000 0 12.011 29.536305 -1.181083 13.658340
20 C 6.0000 0 12.011 27.055593 -1.476793 12.235000
21 C 6.0000 0 12.011 25.036461 -2.994064 13.137185
22 C 6.0000 0 12.011 22.633211 -3.471467 11.835577
23 C 6.0000 0 12.011 20.500660 -5.273772 12.285368
24 C 6.0000 0 12.011 18.209663 -5.770633 10.718377
25 C 6.0000 0 12.011 16.176583 -7.671586 10.701036
26 C 6.0000 0 12.011 14.094616 -7.854069 9.010037
27 C 6.0000 0 12.011 13.625355 -5.905953 7.324833
28 C 6.0000 0 12.011 15.585839 -4.185741 7.281239
29 C 6.0000 0 12.011 17.899332 -4.027162 8.792882
30 C 6.0000 0 12.011 19.914547 -2.215516 8.418017
31 C 6.0000 0 12.011 19.676004 -0.669733 6.298683
32 C 6.0000 0 12.011 17.480747 -1.010302 4.809450
33 C 6.0000 0 12.011 15.107909 -2.293959 5.326058
34 C 6.0000 0 12.011 21.709622 0.925585 5.362183
35 C 6.0000 0 12.011 21.613236 1.505130 2.786322
36 C 6.0000 0 12.011 24.122845 1.030610 6.526570
37 C 6.0000 0 12.011 26.207570 2.080145 5.171710
38 C 6.0000 0 12.011 28.667692 1.919501 6.163210
39 C 6.0000 0 12.011 28.943253 0.898914 8.626090
40 C 6.0000 0 12.011 26.781940 -0.196135 9.927296
41 C 6.0000 0 12.011 24.344618 -0.297747 8.775556
42 C 6.0000 0 12.011 22.269170 -1.934549 9.721591
43 H 1.0000 0 1.008 9.895682 -6.751736 5.460246
44 H 1.0000 0 1.008 8.657060 -2.270196 5.153728
45 H 1.0000 0 1.008 12.397023 -0.196831 7.882749
46 H 1.0000 0 1.008 11.437032 3.161073 4.841536
47 H 1.0000 0 1.008 12.525300 1.280760 2.295842
48 H 1.0000 0 1.008 15.683341 1.977520 6.744728
49 H 1.0000 0 1.008 16.166480 4.516413 5.436231
50 H 1.0000 0 1.008 18.838328 -3.760056 0.168671
51 H 1.0000 0 1.008 20.913378 -3.638398 2.731543
52 H 1.0000 0 1.008 23.327840 -4.455533 -1.348404
53 H 1.0000 0 1.008 22.375234 -1.395328 -2.330952
54 H 1.0000 0 1.008 25.031209 -2.547388 2.674322
55 H 1.0000 0 1.008 26.658403 -1.505791 0.017780
56 H 1.0000 0 1.008 27.630715 5.442306 0.271942
57 H 1.0000 0 1.008 27.717508 2.413529 -0.938224
58 H 1.0000 0 1.008 31.350457 1.357071 0.784981
59 H 1.0000 0 1.008 31.784908 4.610890 1.321794
60 H 1.0000 0 1.008 34.847054 2.301287 4.325676
61 H 1.0000 0 1.008 35.435455 1.098277 8.762775
62 H 1.0000 0 1.008 32.530273 1.620667 13.246991
63 H 1.0000 0 1.008 33.447913 -1.401009 12.308246
64 H 1.0000 0 1.008 30.113289 -2.990835 14.475131
65 H 1.0000 0 1.008 29.186808 0.100546 15.249257
66 H 1.0000 0 1.008 25.335962 -3.975412 14.920057
67 H 1.0000 0 1.008 20.653642 -6.455451 13.957865
68 H 1.0000 0 1.008 16.179717 -9.073711 12.185363
69 H 1.0000 0 1.008 12.767777 -9.413261 9.092889
70 H 1.0000 0 1.008 14.759862 -3.207757 3.463665
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:10.052
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.64190630187121
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -107.8479298 -0.107848E+03 0.294E-01 0.59 0.0 T
2 -107.8346873 0.132425E-01 0.426E-01 0.59 1.0 T
3 -107.8493186 -0.146313E-01 0.174E-01 0.60 1.0 T
4 -107.8452835 0.403514E-02 0.222E-01 0.61 1.0 T
5 -107.8500130 -0.472953E-02 0.615E-02 0.59 1.0 T
6 -107.8502710 -0.258005E-03 0.132E-02 0.60 1.0 T
7 -107.8502857 -0.147201E-04 0.682E-03 0.60 1.7 T
8 -107.8502882 -0.251365E-05 0.347E-03 0.60 3.4 T
9 -107.8502888 -0.541303E-06 0.123E-03 0.60 9.7 T
10 -107.8502888 -0.727150E-07 0.515E-04 0.60 23.0 T
11 -107.8502889 -0.179095E-07 0.208E-04 0.60 57.2 T
*** convergence criteria satisfied after 11 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6653144 -18.1041
... ... ... ...
94 2.0000 -0.3836152 -10.4387
95 2.0000 -0.3735669 -10.1653
96 2.0000 -0.3657884 -9.9536
97 2.0000 -0.3566035 -9.7037
98 2.0000 -0.3362484 -9.1498
99 2.0000 -0.3190586 -8.6820
100 2.0000 -0.3166971 -8.6178 (HOMO)
101 0.0000 -0.2947176 -8.0197 (LUMO)
102 -0.2817068 -7.6656
103 -0.2605640 -7.0903
104 -0.2432677 -6.6197
105 -0.2402486 -6.5375
... ... ...
200 0.7213501 19.6289
-------------------------------------------------------------
HL-Gap 0.0219795 Eh 0.5981 eV
Fermi-level -0.3056694 Eh -8.3177 eV
SCC (total) 0 d, 0 h, 0 min, 0.179 sec
SCC setup ... 0 min, 0.001 sec ( 0.475%)
Dispersion ... 0 min, 0.002 sec ( 1.249%)
classical contributions ... 0 min, 0.000 sec ( 0.237%)
integral evaluation ... 0 min, 0.031 sec ( 17.503%)
iterations ... 0 min, 0.069 sec ( 38.691%)
molecular gradient ... 0 min, 0.074 sec ( 41.387%)
printout ... 0 min, 0.001 sec ( 0.449%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.057219802512 Eh ::
:: gradient norm 0.183501794240 Eh/a0 ::
:: HOMO-LUMO gap 0.598092404172 eV ::
::.................................................::
:: SCC energy -107.850288854382 Eh ::
:: -> isotropic ES 0.006616233095 Eh ::
:: -> anisotropic ES 0.013602991496 Eh ::
:: -> anisotropic XC 0.054317967503 Eh ::
:: -> dispersion -0.115786829179 Eh ::
:: repulsion energy 1.791055528083 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000836 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.057219802512 Eh |
| GRADIENT NORM 0.183501794240 Eh/α |
| HOMO-LUMO GAP 0.598092404172 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:10.263
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.211 sec
* cpu-time: 0 d, 0 h, 0 min, 0.209 sec
* ratio c/w: 0.990 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.179 sec
* cpu-time: 0 d, 0 h, 0 min, 0.177 sec
* ratio c/w: 0.989 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.057219802510
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.057219803 Eh
Current gradient norm .... 0.183501794 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 .... 0.814513048
Lowest eigenvalues of augmented Hessian:
-0.191067904 0.007878766 0.009713366 0.012000782 0.012459079
Length of the computed step .... 0.712260212
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.191068
iter: 1 x= -0.329757 g= 3.008999 f(x)= 0.417315
iter: 2 x= -0.496641 g= 1.028885 f(x)= 0.171704
iter: 3 x= -0.635672 g= 0.430461 f(x)= 0.059847
iter: 4 x= -0.693944 g= 0.246756 f(x)= 0.014379
iter: 5 x= -0.700822 g= 0.201324 f(x)= 0.001385
iter: 6 x= -0.700903 g= 0.196733 f(x)= 0.000016
iter: 7 x= -0.700903 g= 0.196680 f(x)= 0.000000
iter: 8 x= -0.700903 g= 0.196680 f(x)= 0.000000
The output lambda is .... -0.700903 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1036074699 RMS(Int)= 0.2742646338
Iter 1: RMS(Cart)= 0.0018604695 RMS(Int)= 0.0005005373
Iter 2: RMS(Cart)= 0.0000591091 RMS(Int)= 0.0000130632
Iter 3: RMS(Cart)= 0.0000024205 RMS(Int)= 0.0000007783
Iter 4: RMS(Cart)= 0.0000000903 RMS(Int)= 0.0000000295
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0972405469 0.0000050000 NO
RMS gradient 0.0123693102 0.0001000000 NO
MAX gradient 0.0903458256 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0746092212 0.0040000000 NO
........................................................
Max(Bonds) 0.0395 Max(Angles) 2.29
Max(Dihed) 2.49 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) 1.3587 0.004063 -0.0025 1.3562
2. B(C 2,C 1) 1.5235 0.002219 -0.0008 1.5227
3. B(C 3,C 2) 1.5809 -0.012903 0.0034 1.5843
4. B(C 4,C 3) 1.5626 -0.001958 0.0016 1.5642
5. B(C 5,C 4) 1.5501 0.020260 -0.0128 1.5373
6. B(C 6,C 5) 1.4161 0.013867 -0.0074 1.4087
7. B(C 7,C 6) 1.7199 0.052021 -0.0350 1.6849
8. B(C 8,C 7) 1.5398 -0.000600 -0.0001 1.5397
9. B(C 9,C 8) 1.5105 -0.010175 0.0045 1.5150
10. B(C 10,C 9) 1.5551 0.025026 -0.0153 1.5398
11. B(C 11,C 10) 1.3970 -0.039671 0.0175 1.4146
12. B(C 12,C 11) 1.4932 0.000963 -0.0008 1.4924
13. B(C 13,C 12) 1.5232 -0.011945 0.0055 1.5286
14. B(C 14,C 13) 1.5172 0.004081 -0.0029 1.5143
15. B(C 15,C 14) 1.3762 -0.002194 0.0012 1.3774
16. B(C 16,C 15) 1.3872 -0.001970 0.0008 1.3879
17. B(C 17,C 16) 1.3970 0.020071 -0.0094 1.3876
18. B(C 18,C 17) 1.4994 -0.002863 0.0015 1.5009
19. B(C 19,C 18) 1.5569 0.012968 -0.0068 1.5501
20. B(C 20,C 19) 1.5215 0.018746 -0.0095 1.5120
21. B(C 21,C 20) 1.4192 0.049434 -0.0253 1.3939
22. B(C 22,C 21) 1.4682 0.045083 -0.0238 1.4444
23. B(C 23,C 22) 1.4966 0.066852 -0.0392 1.4574
24. B(C 24,C 23) 1.4921 0.060597 -0.0351 1.4571
25. B(C 25,C 24) 1.4729 0.038108 -0.0211 1.4518
26. B(C 26,C 25) 1.4226 0.041597 -0.0218 1.4009
27. B(C 27,C 26) 1.3855 -0.031849 0.0140 1.3995
28. B(C 27,C 0) 1.5060 0.018109 -0.0108 1.4952
29. B(C 28,C 27) 1.3804 0.009809 -0.0043 1.3761
30. B(C 29,C 28) 1.4648 0.048365 -0.0267 1.4381
31. B(C 29,C 24) 1.3843 -0.036462 0.0169 1.4012
32. B(C 30,C 29) 1.4476 0.023869 -0.0139 1.4337
33. B(C 31,C 30) 1.3938 -0.027614 0.0139 1.4077
34. B(C 32,C 31) 1.4153 0.033062 -0.0185 1.3968
35. B(C 32,C 5) 1.3575 -0.090346 0.0395 1.3970
36. B(C 33,C 32) 1.4536 -0.001245 0.0011 1.4546
37. B(C 33,C 28) 1.4617 -0.015504 0.0076 1.4693
38. B(C 33,C 2) 1.5694 0.017047 -0.0099 1.5595
39. B(C 34,C 31) 1.4548 0.005771 -0.0037 1.4511
40. B(C 35,C 34) 1.3981 -0.027290 0.0111 1.4091
41. B(C 35,C 10) 1.3959 -0.016036 0.0079 1.4038
42. B(C 35,C 6) 1.4192 -0.034800 0.0174 1.4366
43. B(C 36,C 34) 1.4190 -0.000643 -0.0006 1.4183
44. B(C 37,C 36) 1.4281 -0.001089 -0.0006 1.4275
45. B(C 37,C 11) 1.3942 -0.015030 0.0059 1.4001
46. B(C 38,C 37) 1.4062 -0.023218 0.0114 1.4175
47. B(C 38,C 14) 1.4200 0.013616 -0.0069 1.4131
48. B(C 39,C 38) 1.4183 -0.008184 0.0031 1.4214
49. B(C 39,C 17) 1.4115 0.005545 -0.0026 1.4089
50. B(C 40,C 39) 1.4553 0.012870 -0.0072 1.4482
51. B(C 40,C 20) 1.4041 -0.015665 0.0080 1.4121
52. B(C 41,C 40) 1.4275 0.015962 -0.0089 1.4186
53. B(C 41,C 36) 1.3872 -0.032160 0.0149 1.4021
54. B(C 42,C 41) 1.4856 0.035283 -0.0200 1.4657
55. B(C 42,C 30) 1.4320 0.031768 -0.0174 1.4146
56. B(C 42,C 22) 1.3964 -0.027712 0.0134 1.4099
57. B(H 43,C 0) 1.0830 0.003194 -0.0014 1.0816
58. B(H 44,C 1) 1.0868 0.005311 -0.0026 1.0843
59. B(H 45,C 2) 1.1032 0.001584 -0.0008 1.1024
60. B(H 46,C 3) 1.0923 0.002425 -0.0013 1.0910
61. B(H 47,C 3) 1.0924 0.000424 -0.0003 1.0921
62. B(H 48,C 4) 1.1334 0.008640 -0.0051 1.1283
63. B(H 49,C 4) 1.0958 0.002346 -0.0013 1.0945
64. B(H 50,C 7) 1.0902 0.000731 -0.0003 1.0899
65. B(H 51,C 7) 1.1079 0.009525 -0.0051 1.1027
66. B(H 52,C 8) 1.0963 0.002370 -0.0014 1.0949
67. B(H 53,C 8) 1.0900 -0.000707 0.0003 1.0903
68. B(H 54,C 9) 1.1032 0.005656 -0.0028 1.1004
69. B(H 55,C 9) 1.0980 0.003338 -0.0017 1.0963
70. B(H 56,C 12) 1.0943 0.000255 -0.0001 1.0942
71. B(H 57,C 12) 1.1011 0.002520 -0.0014 1.0998
72. B(H 58,C 13) 1.0987 0.001810 -0.0010 1.0977
73. B(H 59,C 13) 1.0948 0.001467 -0.0008 1.0940
74. B(H 60,C 15) 1.0897 0.006282 -0.0032 1.0865
75. B(H 61,C 16) 1.0856 0.003450 -0.0017 1.0840
76. B(H 62,C 18) 1.0997 0.002361 -0.0012 1.0984
77. B(H 63,C 18) 1.0971 0.002234 -0.0012 1.0959
78. B(H 64,C 19) 1.0942 0.001165 -0.0006 1.0936
79. B(H 65,C 19) 1.0968 0.000695 -0.0002 1.0965
80. B(H 66,C 21) 1.0885 0.002768 -0.0012 1.0873
81. B(H 67,C 23) 1.0867 0.001152 -0.0004 1.0863
82. B(H 68,C 25) 1.0805 -0.002314 0.0013 1.0818
83. B(H 69,C 26) 1.0843 0.002230 -0.0013 1.0830
84. B(H 70,C 33) 1.1131 0.003399 -0.0019 1.1113
85. A(C 1,C 0,C 27) 119.57 -0.011864 0.63 120.20
86. A(C 27,C 0,H 43) 119.95 0.010290 -0.57 119.37
87. A(C 1,C 0,H 43) 119.99 0.001659 -0.07 119.93
88. A(C 0,C 1,C 2) 118.92 -0.010373 0.61 119.53
89. A(C 0,C 1,H 44) 120.79 0.004451 -0.26 120.53
90. A(C 2,C 1,H 44) 120.08 0.006199 -0.37 119.71
91. A(C 33,C 2,H 45) 114.57 0.000628 -0.02 114.54
92. A(C 3,C 2,C 33) 105.60 -0.014914 0.77 106.37
93. A(C 1,C 2,H 45) 103.95 -0.002882 0.17 104.11
94. A(C 1,C 2,C 33) 102.02 0.015457 -0.82 101.20
95. A(C 1,C 2,C 3) 124.86 -0.002953 0.16 125.02
96. A(C 3,C 2,H 45) 106.30 0.005134 -0.28 106.02
97. A(C 2,C 3,C 4) 104.56 -0.009273 0.55 105.11
98. A(C 4,C 3,H 46) 111.39 0.004345 -0.30 111.09
99. A(C 2,C 3,H 47) 109.21 -0.000539 -0.03 109.19
100. A(C 4,C 3,H 47) 109.83 -0.000735 0.13 109.96
101. A(C 2,C 3,H 46) 113.46 0.007742 -0.44 113.02
102. A(H 46,C 3,H 47) 108.32 -0.001830 0.11 108.43
103. A(C 3,C 4,H 48) 94.59 0.006967 -0.24 94.35
104. A(C 3,C 4,H 49) 126.88 -0.001905 -0.04 126.84
105. A(C 5,C 4,H 48) 107.79 0.006010 -0.47 107.32
106. A(C 3,C 4,C 5) 104.10 -0.000455 0.06 104.16
107. A(H 48,C 4,H 49) 86.87 -0.014032 0.99 87.86
108. A(C 5,C 4,H 49) 125.91 0.003512 -0.17 125.74
109. A(C 4,C 5,C 6) 149.25 0.000570 -0.28 148.97
110. A(C 4,C 5,C 32) 97.51 0.003205 -0.08 97.43
111. A(C 6,C 5,C 32) 98.65 -0.007278 0.60 99.25
112. A(C 7,C 6,C 35) 103.59 -0.004627 0.42 104.01
113. A(C 5,C 6,C 35) 112.78 0.004884 -0.15 112.62
114. A(C 5,C 6,C 7) 119.66 0.006391 -0.48 119.18
115. A(C 6,C 7,H 51) 111.23 0.002395 -0.14 111.09
116. A(C 8,C 7,H 50) 111.82 -0.001570 0.04 111.86
117. A(C 6,C 7,H 50) 113.29 0.006512 -0.43 112.86
118. A(C 6,C 7,C 8) 109.68 -0.001087 0.03 109.71
119. A(H 50,C 7,H 51) 105.20 -0.002783 0.20 105.40
120. A(C 8,C 7,H 51) 105.25 -0.004241 0.37 105.62
121. A(C 7,C 8,C 9) 105.77 0.000370 0.03 105.79
122. A(C 9,C 8,H 52) 108.96 -0.004852 0.32 109.28
123. A(C 7,C 8,H 52) 114.45 0.009047 -0.62 113.84
124. A(C 9,C 8,H 53) 109.82 -0.000259 -0.00 109.82
125. A(H 52,C 8,H 53) 108.47 0.000038 0.01 108.47
126. A(C 7,C 8,H 53) 109.32 -0.004571 0.27 109.59
127. A(C 8,C 9,H 55) 113.55 -0.004826 0.32 113.87
128. A(C 10,C 9,H 55) 112.31 0.005157 -0.22 112.09
129. A(C 8,C 9,C 10) 106.21 -0.013506 0.79 107.00
130. A(C 10,C 9,H 54) 110.07 0.010459 -0.74 109.33
131. A(C 8,C 9,H 54) 110.44 0.010123 -0.63 109.81
132. A(H 54,C 9,H 55) 104.31 -0.005936 0.40 104.71
133. A(C 11,C 10,C 35) 114.88 0.008597 -0.51 114.37
134. A(C 9,C 10,C 35) 115.76 0.010346 -0.59 115.17
135. A(C 9,C 10,C 11) 110.97 -0.017625 1.10 112.07
136. A(C 10,C 11,C 37) 111.33 -0.005484 0.49 111.82
137. A(C 12,C 11,C 37) 126.36 0.013477 -0.80 125.56
138. A(C 10,C 11,C 12) 115.43 -0.010253 0.52 115.94
139. A(H 56,C 12,H 57) 103.71 -0.001998 0.15 103.86
140. A(C 13,C 12,H 57) 107.54 -0.003606 0.24 107.78
141. A(C 11,C 12,C 13) 113.71 -0.003957 0.29 114.00
142. A(C 11,C 12,H 57) 108.60 0.004349 -0.28 108.33
143. A(C 13,C 12,H 56) 112.90 0.003334 -0.27 112.63
144. A(C 11,C 12,H 56) 109.79 0.002032 -0.15 109.64
145. A(C 12,C 13,C 14) 115.83 -0.003803 0.17 116.00
146. A(H 58,C 13,H 59) 106.74 0.000294 -0.02 106.71
147. A(C 12,C 13,H 59) 108.52 -0.003173 0.22 108.74
148. A(C 14,C 13,H 59) 110.83 0.006256 -0.39 110.44
149. A(C 14,C 13,H 58) 107.12 0.001712 -0.08 107.03
150. A(C 12,C 13,H 58) 107.37 -0.001138 0.11 107.48
151. A(C 13,C 14,C 15) 116.49 -0.003612 0.21 116.70
152. A(C 15,C 14,C 38) 120.40 0.005904 -0.31 120.09
153. A(C 13,C 14,C 38) 122.75 -0.002485 0.11 122.86
154. A(C 14,C 15,C 16) 119.38 -0.005673 0.32 119.70
155. A(C 16,C 15,H 60) 120.28 0.002656 -0.15 120.13
156. A(C 14,C 15,H 60) 120.31 0.002998 -0.17 120.14
157. A(C 15,C 16,H 61) 118.33 -0.003327 0.21 118.54
158. A(C 17,C 16,H 61) 120.87 0.005253 -0.30 120.57
159. A(C 15,C 16,C 17) 120.73 -0.002025 0.09 120.82
160. A(C 18,C 17,C 39) 119.13 -0.011268 0.68 119.81
161. A(C 16,C 17,C 39) 121.79 0.006252 -0.40 121.39
162. A(C 16,C 17,C 18) 119.07 0.005034 -0.28 118.79
163. A(C 19,C 18,H 62) 109.14 0.002739 -0.17 108.97
164. A(C 19,C 18,H 63) 110.23 0.001256 -0.06 110.17
165. A(H 62,C 18,H 63) 105.05 -0.001574 0.10 105.15
166. A(C 17,C 18,H 63) 108.99 -0.000201 0.00 108.99
167. A(C 17,C 18,H 62) 106.31 -0.000513 0.03 106.34
168. A(C 17,C 18,C 19) 116.46 -0.001765 0.10 116.56
169. A(C 20,C 19,H 65) 107.34 -0.000666 0.02 107.36
170. A(C 20,C 19,H 64) 110.26 0.000698 -0.07 110.19
171. A(C 18,C 19,C 20) 118.80 0.009345 -0.57 118.23
172. A(C 18,C 19,H 64) 107.52 -0.007136 0.47 107.99
173. A(H 64,C 19,H 65) 106.56 0.001815 -0.11 106.45
174. A(C 18,C 19,H 65) 105.65 -0.004695 0.31 105.97
175. A(C 19,C 20,C 21) 122.77 0.022576 -1.33 121.43
176. A(C 21,C 20,C 40) 119.21 -0.011140 0.63 119.84
177. A(C 19,C 20,C 40) 118.03 -0.011449 0.70 118.73
178. A(C 20,C 21,C 22) 126.27 0.012152 -0.80 125.47
179. A(C 22,C 21,H 66) 116.78 -0.006221 0.40 117.18
180. A(C 20,C 21,H 66) 116.86 -0.006150 0.42 117.28
181. A(C 21,C 22,C 23) 133.49 0.036072 -2.29 131.20
182. A(C 23,C 22,C 42) 113.24 -0.023905 1.51 114.75
183. A(C 21,C 22,C 42) 113.27 -0.012190 0.77 114.05
184. A(C 22,C 23,C 24) 129.54 0.018791 -1.20 128.34
185. A(C 24,C 23,H 67) 114.31 -0.011746 0.76 115.08
186. A(C 22,C 23,H 67) 116.11 -0.007218 0.45 116.56
187. A(C 23,C 24,C 29) 112.83 -0.013918 0.98 113.81
188. A(C 23,C 24,C 25) 135.83 0.033643 -2.18 133.65
189. A(C 25,C 24,C 29) 111.34 -0.019729 1.20 112.54
190. A(C 24,C 25,C 26) 128.02 0.017322 -1.06 126.96
191. A(C 26,C 25,H 68) 114.32 -0.011508 0.75 115.07
192. A(C 24,C 25,H 68) 117.60 -0.005703 0.31 117.91
193. A(C 25,C 26,C 27) 119.55 -0.003104 0.20 119.75
194. A(C 27,C 26,H 69) 118.43 -0.007951 0.44 118.87
195. A(C 25,C 26,H 69) 121.85 0.010848 -0.63 121.22
196. A(C 26,C 27,C 28) 111.51 -0.017333 1.06 112.57
197. A(C 0,C 27,C 28) 118.55 0.020690 -1.20 117.35
198. A(C 0,C 27,C 26) 129.23 -0.003398 0.13 129.36
199. A(C 29,C 28,C 33) 119.47 -0.009010 0.51 119.97
200. A(C 27,C 28,C 33) 109.48 -0.015282 1.00 110.47
201. A(C 27,C 28,C 29) 131.05 0.024278 -1.50 129.55
202. A(C 28,C 29,C 30) 125.36 0.013451 -0.82 124.55
203. A(C 24,C 29,C 30) 117.05 -0.011220 0.66 117.71
204. A(C 24,C 29,C 28) 117.58 -0.002288 0.16 117.74
205. A(C 31,C 30,C 42) 113.92 -0.019930 1.25 115.17
206. A(C 29,C 30,C 42) 130.07 0.036000 -2.25 127.82
207. A(C 29,C 30,C 31) 115.61 -0.016492 1.04 116.65
208. A(C 32,C 31,C 34) 119.43 -0.002734 0.28 119.71
209. A(C 30,C 31,C 34) 123.21 0.002737 -0.33 122.87
210. A(C 30,C 31,C 32) 116.59 0.000399 0.03 116.63
211. A(C 31,C 32,C 33) 131.59 0.021020 -1.41 130.19
212. A(C 5,C 32,C 33) 112.09 -0.016965 1.21 113.30
213. A(C 5,C 32,C 31) 111.72 -0.002724 0.11 111.84
214. A(C 28,C 33,C 32) 107.68 -0.011499 0.81 108.49
215. A(C 2,C 33,C 32) 121.61 0.017749 -1.10 120.52
216. A(C 2,C 33,C 28) 110.93 -0.003609 0.06 110.99
217. A(C 32,C 33,H 70) 100.34 -0.009202 0.62 100.96
218. A(C 28,C 33,H 70) 110.97 0.004268 -0.23 110.73
219. A(C 2,C 33,H 70) 104.58 0.002520 -0.15 104.43
220. A(C 35,C 34,C 36) 116.59 -0.008926 0.52 117.11
221. A(C 31,C 34,C 36) 122.72 0.023355 -1.29 121.43
222. A(C 31,C 34,C 35) 115.62 -0.016245 0.92 116.54
223. A(C 10,C 35,C 34) 114.12 -0.000531 0.15 114.27
224. A(C 6,C 35,C 34) 110.60 0.001751 -0.20 110.40
225. A(C 6,C 35,C 10) 118.88 -0.002226 0.17 119.05
226. A(C 37,C 36,C 41) 124.22 0.010908 -0.67 123.56
227. A(C 34,C 36,C 41) 115.39 -0.012568 0.80 116.19
228. A(C 34,C 36,C 37) 119.50 0.001130 -0.09 119.41
229. A(C 36,C 37,C 38) 120.29 0.012092 -0.65 119.64
230. A(C 11,C 37,C 38) 118.80 -0.006275 0.38 119.18
231. A(C 11,C 37,C 36) 118.93 -0.006430 0.32 119.25
232. A(C 37,C 38,C 39) 117.46 -0.008053 0.47 117.92
233. A(C 14,C 38,C 39) 121.03 0.004334 -0.27 120.76
234. A(C 14,C 38,C 37) 120.82 0.003463 -0.18 120.64
235. A(C 38,C 39,C 40) 120.37 -0.004317 0.22 120.59
236. A(C 17,C 39,C 40) 123.02 0.013173 -0.78 122.24
237. A(C 17,C 39,C 38) 116.11 -0.009167 0.58 116.69
238. A(C 39,C 40,C 41) 121.54 0.005923 -0.37 121.17
239. A(C 20,C 40,C 41) 116.51 -0.007384 0.46 116.97
240. A(C 20,C 40,C 39) 121.51 0.001137 -0.07 121.44
241. A(C 40,C 41,C 42) 123.09 0.020392 -1.18 121.92
242. A(C 36,C 41,C 42) 121.47 -0.003531 0.16 121.63
243. A(C 36,C 41,C 40) 115.06 -0.017394 1.06 116.12
244. A(C 30,C 42,C 41) 122.78 0.009176 -0.53 122.25
245. A(C 22,C 42,C 41) 120.50 -0.002766 0.18 120.68
246. A(C 22,C 42,C 30) 116.45 -0.006720 0.37 116.83
247. D(C 2,C 1,C 0,C 27) 15.93 0.000895 -0.15 15.78
248. D(H 44,C 1,C 0,C 27) -158.79 -0.002859 0.12 -158.67
249. D(H 44,C 1,C 0,H 43) 13.17 -0.001332 0.01 13.19
250. D(C 2,C 1,C 0,H 43) -172.11 0.002422 -0.26 -172.37
251. D(C 3,C 2,C 1,H 44) -39.47 -0.008566 0.52 -38.95
252. D(C 33,C 2,C 1,C 0) 26.86 -0.004023 0.38 27.24
253. D(C 33,C 2,C 1,H 44) -158.38 -0.000383 0.11 -158.27
254. D(H 45,C 2,C 1,H 44) 82.22 -0.006228 0.41 82.63
255. D(H 45,C 2,C 1,C 0) -92.54 -0.009868 0.67 -91.86
256. D(C 3,C 2,C 1,C 0) 145.77 -0.012206 0.79 146.56
257. D(H 46,C 3,C 2,C 33) -166.08 0.004945 -0.34 -166.41
258. D(C 4,C 3,C 2,C 33) -44.51 0.008514 -0.58 -45.09
259. D(C 4,C 3,C 2,C 1) -161.77 0.002814 -0.27 -162.04
260. D(H 47,C 3,C 2,C 33) 72.99 0.002509 -0.16 72.83
261. D(H 46,C 3,C 2,C 1) 76.67 -0.000755 -0.02 76.64
262. D(H 47,C 3,C 2,H 45) -164.91 -0.001887 0.07 -164.84
263. D(C 4,C 3,C 2,H 45) 77.59 0.004119 -0.35 77.23
264. D(H 47,C 3,C 2,C 1) -44.27 -0.003191 0.15 -44.11
265. D(H 46,C 3,C 2,H 45) -43.98 0.000549 -0.11 -44.08
266. D(H 48,C 4,C 3,C 2) -34.53 -0.012050 0.76 -33.77
267. D(C 5,C 4,C 3,C 2) 75.11 -0.003787 0.21 75.32
268. D(H 48,C 4,C 3,H 47) -151.61 -0.006086 0.44 -151.17
269. D(H 49,C 4,C 3,C 2) -124.06 0.000442 -0.30 -124.36
270. D(H 49,C 4,C 3,H 46) -1.14 0.006390 -0.65 -1.79
271. D(H 49,C 4,C 3,H 47) 118.86 0.006406 -0.62 118.24
272. D(C 5,C 4,C 3,H 46) -161.97 0.002161 -0.14 -162.11
273. D(C 5,C 4,C 3,H 47) -41.96 0.002177 -0.11 -42.08
274. D(H 48,C 4,C 3,H 46) 88.39 -0.006102 0.41 88.80
275. D(C 6,C 5,C 4,H 48) -107.62 -0.009791 0.59 -107.04
276. D(C 6,C 5,C 4,H 49) -8.32 -0.021917 1.44 -6.88
277. D(C 6,C 5,C 4,C 3) 152.75 -0.019109 0.97 153.72
278. D(C 32,C 5,C 4,H 48) 13.61 -0.019166 1.46 15.07
279. D(C 32,C 5,C 4,H 49) 112.91 -0.031292 2.31 115.22
280. D(C 32,C 5,C 4,C 3) -86.02 -0.028484 1.84 -84.18
281. D(C 35,C 6,C 5,C 4) 39.49 -0.036168 2.44 41.93
282. D(C 35,C 6,C 5,C 32) -81.47 -0.029244 1.73 -79.74
283. D(C 7,C 6,C 5,C 4) 161.66 -0.032765 2.49 164.15
284. D(C 7,C 6,C 5,C 32) 40.70 -0.025841 1.78 42.47
285. D(H 51,C 7,C 6,C 35) 59.46 0.000287 0.08 59.54
286. D(H 50,C 7,C 6,C 5) 51.14 -0.004377 0.12 51.26
287. D(C 8,C 7,C 6,C 35) -56.56 0.004727 -0.31 -56.87
288. D(C 8,C 7,C 6,C 5) 176.86 -0.002426 -0.13 176.73
289. D(H 51,C 7,C 6,C 5) -67.12 -0.006866 0.26 -66.87
290. D(H 50,C 7,C 6,C 35) 177.72 0.002776 -0.06 177.67
291. D(H 53,C 8,C 7,H 51) -172.46 -0.001039 0.05 -172.41
292. D(H 53,C 8,C 7,H 50) 73.84 0.005342 -0.41 73.43
293. D(H 52,C 8,C 7,H 51) 65.67 -0.003937 0.26 65.93
294. D(H 52,C 8,C 7,C 6) -174.59 -0.004078 0.32 -174.27
295. D(H 52,C 8,C 7,H 50) -48.04 0.002444 -0.20 -48.23
296. D(C 9,C 8,C 7,H 51) -54.28 -0.003463 0.20 -54.08
297. D(H 53,C 8,C 7,C 6) -52.71 -0.001180 0.11 -52.60
298. D(C 9,C 8,C 7,H 50) -167.98 0.002918 -0.26 -168.24
299. D(C 9,C 8,C 7,C 6) 65.47 -0.003604 0.26 65.73
300. D(H 55,C 9,C 8,H 53) -68.52 0.000965 -0.06 -68.58
301. D(H 55,C 9,C 8,C 7) 173.63 0.006280 -0.40 173.24
302. D(H 55,C 9,C 8,H 52) 50.15 -0.002046 0.14 50.29
303. D(H 54,C 9,C 8,H 52) -66.61 0.001684 -0.14 -66.75
304. D(H 54,C 9,C 8,H 53) 174.72 0.004695 -0.34 174.37
305. D(C 10,C 9,C 8,H 53) 55.40 -0.005344 0.41 55.81
306. D(H 54,C 9,C 8,C 7) 56.87 0.010009 -0.68 56.19
307. D(C 10,C 9,C 8,H 52) 174.07 -0.008355 0.61 174.68
308. D(C 10,C 9,C 8,C 7) -62.45 -0.000030 0.07 -62.37
309. D(C 11,C 10,C 9,C 8) -168.94 0.020562 -1.38 -170.32
310. D(C 11,C 10,C 9,H 54) 71.50 0.010707 -0.70 70.80
311. D(C 35,C 10,C 9,H 55) -177.50 0.003493 -0.39 -177.89
312. D(C 35,C 10,C 9,C 8) 57.81 0.015720 -1.19 56.62
313. D(C 11,C 10,C 9,H 55) -44.25 0.008334 -0.58 -44.83
314. D(C 35,C 10,C 9,H 54) -61.75 0.005865 -0.50 -62.25
315. D(C 37,C 11,C 10,C 35) 54.71 0.016717 -1.19 53.52
316. D(C 37,C 11,C 10,C 9) -78.98 0.010897 -0.94 -79.92
317. D(C 12,C 11,C 10,C 35) -152.37 0.016811 -1.08 -153.45
318. D(C 12,C 11,C 10,C 9) 73.94 0.010991 -0.84 73.11
319. D(H 57,C 12,C 11,C 37) 134.40 -0.006305 0.48 134.88
320. D(H 57,C 12,C 11,C 10) -13.83 0.001054 -0.15 -13.97
321. D(H 56,C 12,C 11,C 37) -112.84 -0.005306 0.44 -112.41
322. D(H 56,C 12,C 11,C 10) 98.93 0.002053 -0.19 98.74
323. D(C 13,C 12,C 11,C 37) 14.72 -0.002253 0.18 14.90
324. D(C 13,C 12,C 11,C 10) -133.51 0.005106 -0.45 -133.96
325. D(H 59,C 13,C 12,H 56) -13.66 0.001415 -0.11 -13.78
326. D(H 58,C 13,C 12,H 57) -14.91 0.000441 -0.05 -14.96
327. D(H 58,C 13,C 12,H 56) -128.69 0.003250 -0.25 -128.94
328. D(H 58,C 13,C 12,C 11) 105.38 0.000946 -0.05 105.32
329. D(H 59,C 13,C 12,C 11) -139.60 -0.000890 0.08 -139.52
330. D(C 14,C 13,C 12,H 57) -134.51 0.001501 -0.14 -134.65
331. D(C 14,C 13,C 12,H 56) 111.70 0.004310 -0.33 111.37
332. D(H 59,C 13,C 12,H 57) 100.12 -0.001394 0.08 100.20
333. D(C 14,C 13,C 12,C 11) -14.23 0.002005 -0.14 -14.37
334. D(C 38,C 14,C 13,H 58) -110.30 0.004527 -0.31 -110.61
335. D(C 38,C 14,C 13,H 59) 133.63 -0.000116 -0.03 133.60
336. D(C 15,C 14,C 13,H 58) 62.74 0.003126 -0.20 62.54
337. D(C 15,C 14,C 13,H 59) -53.33 -0.001517 0.09 -53.25
338. D(C 38,C 14,C 13,C 12) 9.45 0.001929 -0.13 9.32
339. D(C 15,C 14,C 13,C 12) -177.51 0.000527 -0.01 -177.52
340. D(H 60,C 15,C 14,C 38) 176.24 -0.001196 0.09 176.32
341. D(H 60,C 15,C 14,C 13) 3.02 0.000772 -0.05 2.97
342. D(C 16,C 15,C 14,C 38) -1.88 -0.000577 0.04 -1.85
343. D(C 16,C 15,C 14,C 13) -175.10 0.001391 -0.11 -175.20
344. D(H 61,C 16,C 15,C 14) -178.25 -0.000280 0.02 -178.23
345. D(C 17,C 16,C 15,H 60) -173.27 0.002248 -0.18 -173.45
346. D(C 17,C 16,C 15,C 14) 4.84 0.001636 -0.12 4.72
347. D(H 61,C 16,C 15,H 60) 3.63 0.000332 -0.03 3.60
348. D(C 39,C 17,C 16,H 61) -177.81 0.001093 -0.08 -177.89
349. D(C 39,C 17,C 16,C 15) -0.98 -0.001145 0.08 -0.90
350. D(C 18,C 17,C 16,H 61) 3.24 0.000047 -0.01 3.23
351. D(C 18,C 17,C 16,C 15) -179.94 -0.002191 0.16 -179.78
352. D(H 63,C 18,C 17,C 39) 137.77 0.000972 -0.08 137.70
353. D(H 62,C 18,C 17,C 39) -109.47 -0.001192 0.06 -109.41
354. D(H 62,C 18,C 17,C 16) 69.51 0.000006 -0.03 69.49
355. D(H 63,C 18,C 17,C 16) -43.24 0.002169 -0.16 -43.40
356. D(C 19,C 18,C 17,C 39) 12.34 0.000806 -0.07 12.27
357. D(C 19,C 18,C 17,C 16) -168.67 0.002004 -0.16 -168.83
358. D(H 65,C 19,C 18,H 63) 116.81 -0.001732 0.13 116.94
359. D(H 65,C 19,C 18,C 17) -118.39 -0.002328 0.15 -118.23
360. D(H 64,C 19,C 18,H 63) 3.30 0.001550 -0.09 3.21
361. D(H 64,C 19,C 18,H 62) -111.58 0.001191 -0.09 -111.67
362. D(H 64,C 19,C 18,C 17) 128.11 0.000954 -0.07 128.04
363. D(C 20,C 19,C 18,H 63) -122.71 -0.000313 0.04 -122.67
364. D(H 65,C 19,C 18,H 62) 1.93 -0.002091 0.13 2.05
365. D(C 20,C 19,C 18,H 62) 122.41 -0.000672 0.04 122.45
366. D(C 20,C 19,C 18,C 17) 2.10 -0.000909 0.06 2.16
367. D(C 40,C 20,C 19,H 65) 104.55 -0.001547 0.12 104.67
368. D(C 40,C 20,C 19,H 64) -139.75 0.000601 -0.05 -139.80
369. D(C 40,C 20,C 19,C 18) -15.07 -0.001069 0.07 -15.00
370. D(C 21,C 20,C 19,H 65) -75.82 -0.003900 0.30 -75.52
371. D(C 21,C 20,C 19,H 64) 39.88 -0.001751 0.14 40.02
372. D(C 21,C 20,C 19,C 18) 164.57 -0.003421 0.25 164.82
373. D(C 22,C 21,C 20,C 19) -177.11 0.005172 -0.42 -177.53
374. D(H 66,C 21,C 20,C 40) 179.16 -0.002098 0.15 179.31
375. D(H 66,C 21,C 20,C 19) -0.47 0.000280 -0.04 -0.51
376. D(C 22,C 21,C 20,C 40) 2.52 0.002794 -0.23 2.29
377. D(C 42,C 22,C 21,H 66) 173.15 -0.000529 0.03 173.18
378. D(C 42,C 22,C 21,C 20) -10.21 -0.005416 0.41 -9.79
379. D(C 23,C 22,C 21,H 66) -7.45 -0.003801 0.28 -7.17
380. D(C 23,C 22,C 21,C 20) 169.19 -0.008688 0.66 169.86
381. D(H 67,C 23,C 22,C 42) -177.37 -0.002469 0.16 -177.20
382. D(H 67,C 23,C 22,C 21) 3.23 0.000749 -0.08 3.15
383. D(C 24,C 23,C 22,C 42) 5.16 0.003074 -0.27 4.89
384. D(C 24,C 23,C 22,C 21) -174.24 0.006293 -0.51 -174.75
385. D(C 29,C 24,C 23,H 67) 172.16 -0.002078 0.14 172.30
386. D(C 29,C 24,C 23,C 22) -10.33 -0.007463 0.56 -9.77
387. D(C 25,C 24,C 23,H 67) -7.99 -0.004148 0.31 -7.68
388. D(C 25,C 24,C 23,C 22) 169.53 -0.009533 0.73 170.26
389. D(H 68,C 25,C 24,C 29) -176.99 0.000184 -0.05 -177.04
390. D(H 68,C 25,C 24,C 23) 3.15 0.002227 -0.21 2.94
391. D(C 26,C 25,C 24,C 29) 0.09 0.002627 -0.23 -0.14
392. D(C 26,C 25,C 24,C 23) -179.77 0.004670 -0.40 -180.17
393. D(H 69,C 26,C 25,H 68) -7.01 -0.001954 0.16 -6.86
394. D(H 69,C 26,C 25,C 24) 175.83 -0.004440 0.34 176.17
395. D(C 27,C 26,C 25,H 68) 168.20 -0.005289 0.37 168.58
396. D(C 27,C 26,C 25,C 24) -8.95 -0.007775 0.56 -8.39
397. D(C 28,C 27,C 26,H 69) -174.66 -0.000631 0.03 -174.62
398. D(C 28,C 27,C 26,C 25) 9.96 0.001697 -0.13 9.84
399. D(C 0,C 27,C 26,H 69) 15.26 -0.002163 0.16 15.42
400. D(C 0,C 27,C 26,C 25) -160.12 0.000165 -0.00 -160.12
401. D(C 28,C 27,C 0,H 43) 161.99 -0.004122 0.31 162.30
402. D(C 28,C 27,C 0,C 1) -26.05 -0.003298 0.25 -25.80
403. D(C 26,C 27,C 0,H 43) -28.52 -0.005852 0.37 -28.15
404. D(C 26,C 27,C 0,C 1) 143.44 -0.005028 0.31 143.75
405. D(C 33,C 28,C 27,C 26) 175.11 -0.001790 0.12 175.23
406. D(C 33,C 28,C 27,C 0) -13.63 -0.002599 0.13 -13.50
407. D(C 29,C 28,C 27,C 26) -4.37 0.000141 -0.06 -4.43
408. D(C 29,C 28,C 27,C 0) 166.89 -0.000669 -0.06 166.84
409. D(C 30,C 29,C 28,C 33) -4.52 -0.007335 0.51 -4.01
410. D(C 30,C 29,C 28,C 27) 174.91 -0.009429 0.71 175.62
411. D(C 24,C 29,C 28,C 33) 176.42 -0.002894 0.17 176.59
412. D(C 24,C 29,C 28,C 27) -4.14 -0.004988 0.37 -3.77
413. D(C 30,C 29,C 24,C 25) -173.38 0.004174 -0.32 -173.70
414. D(C 30,C 29,C 24,C 23) 6.51 0.002707 -0.21 6.30
415. D(C 28,C 29,C 24,C 25) 5.75 0.000339 -0.03 5.72
416. D(C 28,C 29,C 24,C 23) -174.36 -0.001128 0.08 -174.27
417. D(C 42,C 30,C 29,C 28) -178.02 0.004815 -0.39 -178.41
418. D(C 42,C 30,C 29,C 24) 1.04 0.000470 -0.05 0.98
419. D(C 31,C 30,C 29,C 28) -5.82 -0.001426 0.10 -5.73
420. D(C 31,C 30,C 29,C 24) 173.23 -0.005772 0.43 173.66
421. D(C 34,C 31,C 30,C 42) 5.03 0.003920 -0.26 4.78
422. D(C 34,C 31,C 30,C 29) -168.44 0.004655 -0.35 -168.79
423. D(C 32,C 31,C 30,C 42) 174.91 0.006247 -0.36 174.55
424. D(C 32,C 31,C 30,C 29) 1.43 0.006981 -0.45 0.98
425. D(C 33,C 32,C 31,C 34) -174.25 0.002803 -0.21 -174.46
426. D(C 33,C 32,C 31,C 30) 15.48 -0.000001 -0.06 15.42
427. D(C 5,C 32,C 31,C 34) -20.73 0.000695 -0.05 -20.78
428. D(C 5,C 32,C 31,C 30) 168.99 -0.002109 0.11 169.10
429. D(C 33,C 32,C 5,C 6) -138.43 0.005711 -0.53 -138.97
430. D(C 33,C 32,C 5,C 4) 67.81 0.007496 -0.51 67.30
431. D(C 31,C 32,C 5,C 6) 62.66 -0.002512 0.01 62.67
432. D(C 31,C 32,C 5,C 4) -91.09 -0.000728 0.03 -91.06
433. D(H 70,C 33,C 32,C 5) 66.39 -0.005984 0.40 66.79
434. D(C 28,C 33,C 32,C 31) -24.08 -0.008683 0.65 -23.43
435. D(C 28,C 33,C 32,C 5) -177.52 -0.009468 0.69 -176.82
436. D(C 2,C 33,C 32,C 5) -47.99 -0.010706 0.64 -47.35
437. D(H 70,C 33,C 28,C 29) 125.37 -0.008654 0.60 125.97
438. D(H 70,C 33,C 28,C 27) -54.17 -0.007190 0.45 -53.72
439. D(C 32,C 33,C 28,C 29) 16.48 0.006014 -0.43 16.05
440. D(C 32,C 33,C 28,C 27) -163.06 0.007478 -0.58 -163.64
441. D(C 2,C 33,C 28,C 29) -118.83 -0.005148 0.31 -118.52
442. D(C 2,C 33,C 28,C 27) 61.63 -0.003684 0.17 61.79
443. D(H 70,C 33,C 2,H 45) 163.71 0.000050 -0.01 163.70
444. D(H 70,C 33,C 2,C 3) -79.68 -0.003030 0.14 -79.54
445. D(H 70,C 33,C 2,C 1) 52.10 -0.005731 0.28 52.38
446. D(C 32,C 33,C 2,H 45) -84.09 -0.000426 0.09 -84.00
447. D(C 32,C 33,C 2,C 3) 32.52 -0.003506 0.24 32.76
448. D(C 2,C 33,C 32,C 31) 105.45 -0.009921 0.59 106.04
449. D(C 32,C 33,C 2,C 1) 164.30 -0.006207 0.38 164.68
450. D(C 28,C 33,C 2,H 45) 44.02 -0.004641 0.32 44.35
451. D(C 28,C 33,C 2,C 3) 160.63 -0.007721 0.47 161.11
452. D(H 70,C 33,C 32,C 31) -140.17 -0.005199 0.36 -139.81
453. D(C 28,C 33,C 2,C 1) -67.59 -0.010422 0.61 -66.98
454. D(C 36,C 34,C 31,C 32) -169.24 -0.003958 0.19 -169.05
455. D(C 36,C 34,C 31,C 30) 0.36 -0.001248 0.06 0.42
456. D(C 35,C 34,C 31,C 32) -15.32 -0.011416 0.73 -14.59
457. D(C 35,C 34,C 31,C 30) 154.28 -0.008705 0.60 154.88
458. D(C 10,C 35,C 34,C 31) -135.34 -0.003607 0.01 -135.32
459. D(C 6,C 35,C 34,C 36) 157.41 -0.003725 0.21 157.62
460. D(C 6,C 35,C 34,C 31) 1.85 -0.005651 0.22 2.07
461. D(C 34,C 35,C 10,C 11) -54.39 -0.016765 1.22 -53.17
462. D(C 34,C 35,C 10,C 9) 77.04 -0.023775 1.74 78.79
463. D(C 6,C 35,C 10,C 11) 172.21 -0.016427 1.16 173.37
464. D(C 6,C 35,C 10,C 9) -56.36 -0.023437 1.68 -54.68
465. D(C 34,C 35,C 6,C 7) -83.75 0.004650 -0.46 -84.21
466. D(C 34,C 35,C 6,C 5) 47.07 0.012636 -0.86 46.21
467. D(C 10,C 35,C 6,C 7) 51.15 0.003430 -0.26 50.89
468. D(C 10,C 35,C 34,C 36) 20.23 -0.001681 0.00 20.23
469. D(C 10,C 35,C 6,C 5) -178.03 0.011417 -0.66 -178.69
470. D(C 41,C 36,C 34,C 35) -159.92 0.004563 -0.32 -160.25
471. D(C 41,C 36,C 34,C 31) -6.24 -0.004615 0.31 -5.93
472. D(C 37,C 36,C 34,C 35) 9.78 0.002640 -0.16 9.62
473. D(C 37,C 36,C 34,C 31) 163.46 -0.006538 0.48 163.94
474. D(C 38,C 37,C 36,C 34) -172.14 0.002544 -0.22 -172.35
475. D(C 11,C 37,C 36,C 41) 160.36 -0.005732 0.41 160.77
476. D(C 11,C 37,C 36,C 34) -8.37 -0.000959 0.06 -8.31
477. D(C 38,C 37,C 11,C 12) -7.99 0.002925 -0.19 -8.19
478. D(C 38,C 37,C 11,C 10) 141.30 -0.005752 0.44 141.75
479. D(C 36,C 37,C 11,C 12) -172.00 0.003360 -0.29 -172.29
480. D(C 38,C 37,C 36,C 41) -3.40 -0.002230 0.13 -3.26
481. D(C 36,C 37,C 11,C 10) -22.70 -0.005317 0.34 -22.36
482. D(C 39,C 38,C 37,C 36) -5.63 -0.003044 0.20 -5.43
483. D(C 39,C 38,C 37,C 11) -169.42 0.000484 -0.07 -169.48
484. D(C 14,C 38,C 37,C 36) 164.88 -0.004382 0.31 165.19
485. D(C 14,C 38,C 37,C 11) 1.10 -0.000853 0.04 1.14
486. D(C 39,C 38,C 14,C 15) -4.99 -0.002502 0.18 -4.81
487. D(C 39,C 38,C 14,C 13) 167.79 -0.004624 0.33 168.12
488. D(C 37,C 38,C 14,C 15) -175.17 0.000060 -0.01 -175.17
489. D(C 37,C 38,C 14,C 13) -2.39 -0.002061 0.15 -2.24
490. D(C 40,C 39,C 38,C 14) -163.62 0.003603 -0.27 -163.89
491. D(C 17,C 39,C 38,C 37) 178.98 0.000825 -0.05 178.93
492. D(C 17,C 39,C 38,C 14) 8.48 0.002257 -0.17 8.32
493. D(C 40,C 39,C 17,C 18) -14.75 -0.002694 0.18 -14.57
494. D(C 40,C 39,C 17,C 16) 166.30 -0.003906 0.26 166.56
495. D(C 38,C 39,C 17,C 18) 173.38 0.000276 -0.02 173.36
496. D(C 40,C 39,C 38,C 37) 6.87 0.002172 -0.15 6.72
497. D(C 38,C 39,C 17,C 16) -5.58 -0.000936 0.06 -5.51
498. D(C 41,C 40,C 20,C 21) 6.75 0.000317 -0.04 6.71
499. D(C 41,C 40,C 20,C 19) -173.60 -0.001822 0.13 -173.48
500. D(C 39,C 40,C 20,C 21) -165.68 0.002609 -0.20 -165.88
501. D(C 39,C 40,C 20,C 19) 13.97 0.000470 -0.04 13.93
502. D(C 41,C 40,C 39,C 38) 0.50 0.000078 -0.01 0.49
503. D(C 41,C 40,C 39,C 17) -171.03 0.003463 -0.24 -171.28
504. D(C 20,C 40,C 39,C 38) 172.55 -0.003353 0.23 172.78
505. D(C 20,C 40,C 39,C 17) 1.02 0.000033 -0.00 1.01
506. D(C 42,C 41,C 40,C 39) 164.17 -0.007746 0.55 164.72
507. D(C 42,C 41,C 40,C 20) -8.26 -0.005063 0.36 -7.90
508. D(C 36,C 41,C 40,C 39) -8.89 -0.002362 0.16 -8.73
509. D(C 36,C 41,C 40,C 20) 178.68 0.000321 -0.03 178.65
510. D(C 42,C 41,C 36,C 37) -162.71 0.006838 -0.49 -163.20
511. D(C 42,C 41,C 36,C 34) 6.44 0.003511 -0.24 6.20
512. D(C 40,C 41,C 36,C 37) 10.47 0.003398 -0.23 10.25
513. D(C 40,C 41,C 36,C 34) 179.63 0.000071 0.03 179.66
514. D(C 30,C 42,C 41,C 36) -1.09 -0.001290 0.07 -1.02
515. D(C 22,C 42,C 41,C 40) 0.19 0.001195 -0.10 0.10
516. D(C 22,C 42,C 41,C 36) 172.82 -0.005302 0.37 173.19
517. D(C 41,C 42,C 30,C 31) -4.72 -0.003436 0.23 -4.49
518. D(C 41,C 42,C 30,C 29) 167.58 -0.009465 0.70 168.28
519. D(C 22,C 42,C 30,C 31) -178.86 0.000248 -0.04 -178.91
520. D(C 22,C 42,C 30,C 29) -6.56 -0.005781 0.42 -6.13
521. D(C 41,C 42,C 22,C 23) -171.17 0.003598 -0.28 -171.44
522. D(C 41,C 42,C 22,C 21) 8.36 0.001383 -0.12 8.24
523. D(C 30,C 42,C 22,C 23) 3.12 0.000760 -0.06 3.06
524. D(C 30,C 42,C 41,C 40) -173.72 0.005207 -0.39 -174.11
525. D(C 30,C 42,C 22,C 21) -177.36 -0.001456 0.10 -177.25
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.008352 -2.812768 3.258205
C 5.666940 -1.523716 3.011346
C 6.720510 -0.431401 3.135031
C 6.783041 0.877001 2.243854
C 8.240785 1.418280 2.414837
C 9.097064 0.471338 1.558804
C 10.262200 0.254220 0.797350
C 10.719618 -1.324245 0.425944
C 11.967689 -1.303985 -0.475717
C 13.081593 -0.727346 0.374246
C 12.667149 0.708305 0.746038
C 13.722715 1.426239 1.355680
C 14.828246 1.856618 0.450161
C 16.227074 1.584565 1.003339
C 16.304222 1.250172 2.478187
C 17.562449 1.054291 3.003351
C 17.701085 0.647333 4.323028
C 16.588261 0.340893 5.093117
C 16.790650 -0.089743 6.516581
C 15.553887 -0.672964 7.246594
C 14.264258 -0.811293 6.469462
C 13.213978 -1.598669 6.938197
C 11.968221 -1.832581 6.245758
C 10.882355 -2.766962 6.513037
C 9.694007 -3.024182 5.710366
C 8.648219 -4.029905 5.761815
C 7.547561 -4.144811 4.903002
C 7.280231 -3.129640 3.977600
C 8.300244 -2.209824 3.893360
C 9.511525 -2.112272 4.662281
C 10.551365 -1.154592 4.422674
C 10.409898 -0.341069 3.282363
C 9.260667 -0.535908 2.512750
C 8.024121 -1.232229 2.831976
C 11.478367 0.501279 2.777681
C 11.433296 0.821408 1.405985
C 12.746903 0.545389 3.410539
C 13.860553 1.099331 2.710103
C 15.159757 0.999851 3.268380
C 15.283423 0.448907 4.572798
C 14.134884 -0.126066 5.241568
C 12.863415 -0.165144 4.613696
C 11.779320 -1.016708 5.111428
H 5.302490 -3.606450 3.054066
H 4.634871 -1.255115 2.815636
H 6.627456 -0.085166 4.177516
H 6.048713 1.628706 2.537127
H 6.604711 0.608858 1.200313
H 8.333377 1.077864 3.486591
H 8.534079 2.418057 2.749993
H 9.910453 -1.907237 -0.013706
H 11.017749 -1.875093 1.333499
H 12.266154 -2.292270 -0.840521
H 11.786860 -0.658400 -1.335505
H 13.196365 -1.322616 1.292580
H 14.067330 -0.760803 -0.104263
H 14.684441 2.903418 0.166068
H 14.730112 1.310052 -0.499095
H 16.636389 0.725101 0.456861
H 16.869022 2.439504 0.771428
H 18.441345 1.188890 2.378892
H 18.700297 0.527016 4.725619
H 17.141138 0.797574 7.060999
H 17.624299 -0.799853 6.559249
H 15.839752 -1.636303 7.678101
H 15.356993 -0.000994 8.090459
H 13.362456 -2.117069 7.882399
H 10.975586 -3.377492 7.406695
H 8.677172 -4.749805 6.568729
H 6.852807 -4.971269 4.988065
H 7.816173 -1.746011 1.868811
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.354140 -5.315362 6.157116
1 C 6.0000 0 12.011 10.708965 -2.879406 5.690619
2 C 6.0000 0 12.011 12.699922 -0.815229 5.924350
3 C 6.0000 0 12.011 12.818090 1.657292 4.240269
4 C 6.0000 0 12.011 15.572826 2.680160 4.563380
5 C 6.0000 0 12.011 17.190960 0.890699 2.945713
6 C 6.0000 0 12.011 19.392748 0.480407 1.506774
7 C 6.0000 0 12.011 20.257142 -2.502460 0.804917
8 C 6.0000 0 12.011 22.615655 -2.464174 -0.898974
9 C 6.0000 0 12.011 24.720627 -1.374485 0.707222
10 C 6.0000 0 12.011 23.937442 1.338503 1.409807
11 C 6.0000 0 12.011 25.932173 2.695201 2.561863
12 C 6.0000 0 12.011 28.021325 3.508500 0.850681
13 C 6.0000 0 12.011 30.664725 2.994393 1.896036
14 C 6.0000 0 12.011 30.810514 2.362482 4.683094
15 C 6.0000 0 12.011 33.188219 1.992321 5.675511
16 C 6.0000 0 12.011 33.450203 1.223283 8.169340
17 C 6.0000 0 12.011 31.347270 0.644194 9.624596
18 C 6.0000 0 12.011 31.729730 -0.169589 12.314554
19 C 6.0000 0 12.011 29.392586 -1.271717 13.694077
20 C 6.0000 0 12.011 26.955541 -1.533121 12.225511
21 C 6.0000 0 12.011 24.970800 -3.021047 13.111293
22 C 6.0000 0 12.011 22.616661 -3.463077 11.802773
23 C 6.0000 0 12.011 20.564670 -5.228801 12.307856
24 C 6.0000 0 12.011 18.319019 -5.714876 10.791029
25 C 6.0000 0 12.011 16.342766 -7.615418 10.888252
26 C 6.0000 0 12.011 14.262824 -7.832558 9.265330
27 C 6.0000 0 12.011 13.757643 -5.914163 7.516575
28 C 6.0000 0 12.011 15.685188 -4.175962 7.357383
29 C 6.0000 0 12.011 17.974177 -3.991616 8.810433
30 C 6.0000 0 12.011 19.939190 -2.181862 8.357643
31 C 6.0000 0 12.011 19.671857 -0.644526 6.202767
32 C 6.0000 0 12.011 17.500125 -1.012719 4.748410
33 C 6.0000 0 12.011 15.163391 -2.328576 5.351658
34 C 6.0000 0 12.011 21.690970 0.947279 5.249057
35 C 6.0000 0 12.011 21.605799 1.552236 2.656926
36 C 6.0000 0 12.011 24.088156 1.030636 6.444986
37 C 6.0000 0 12.011 26.192650 2.077435 5.121352
38 C 6.0000 0 12.011 28.647788 1.889444 6.176343
39 C 6.0000 0 12.011 28.881483 0.848311 8.641336
40 C 6.0000 0 12.011 26.711060 -0.238231 9.905127
41 C 6.0000 0 12.011 24.308332 -0.312078 8.718623
42 C 6.0000 0 12.011 22.259689 -1.921299 9.659199
43 H 1.0000 0 1.008 10.020254 -6.815203 5.771349
44 H 1.0000 0 1.008 8.758636 -2.371824 5.320781
45 H 1.0000 0 1.008 12.524077 -0.160940 7.894362
46 H 1.0000 0 1.008 11.430411 3.077808 4.794475
47 H 1.0000 0 1.008 12.481096 1.150575 2.268262
48 H 1.0000 0 1.008 15.747800 2.036868 6.588703
49 H 1.0000 0 1.008 16.127073 4.569465 5.196733
50 H 1.0000 0 1.008 18.728042 -3.604155 -0.025900
51 H 1.0000 0 1.008 20.820528 -3.543412 2.519949
52 H 1.0000 0 1.008 23.179671 -4.331762 -1.588354
53 H 1.0000 0 1.008 22.273938 -1.244195 -2.523739
54 H 1.0000 0 1.008 24.937515 -2.499383 2.442622
55 H 1.0000 0 1.008 26.583401 -1.437709 -0.197029
56 H 1.0000 0 1.008 27.749572 5.486665 0.313823
57 H 1.0000 0 1.008 27.835877 2.475639 -0.943152
58 H 1.0000 0 1.008 31.438219 1.370243 0.863341
59 H 1.0000 0 1.008 31.877832 4.609994 1.457787
60 H 1.0000 0 1.008 34.849092 2.246676 4.495455
61 H 1.0000 0 1.008 35.338440 0.995917 8.930125
62 H 1.0000 0 1.008 32.392056 1.507196 13.343354
63 H 1.0000 0 1.008 33.305098 -1.511503 12.395185
64 H 1.0000 0 1.008 29.932793 -3.092165 14.509508
65 H 1.0000 0 1.008 29.020511 -0.001878 15.288752
66 H 1.0000 0 1.008 25.251383 -4.000680 14.895576
67 H 1.0000 0 1.008 20.740852 -6.382535 13.996624
68 H 1.0000 0 1.008 16.397478 -8.975830 12.413099
69 H 1.0000 0 1.008 12.949928 -9.394337 9.426076
70 H 1.0000 0 1.008 14.770426 -3.299483 3.531542
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:10.888
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.58325905040876
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -107.9405691 -0.107941E+03 0.292E-01 0.67 0.0 T
2 -107.9348968 0.567235E-02 0.325E-01 0.66 1.0 T
3 -107.9397059 -0.480910E-02 0.208E-01 0.67 1.0 T
4 -107.9373074 0.239843E-02 0.225E-01 0.68 1.0 T
5 -107.9418781 -0.457068E-02 0.403E-02 0.67 1.0 T
6 -107.9420062 -0.128081E-03 0.707E-03 0.67 1.7 T
7 -107.9420085 -0.229944E-05 0.441E-03 0.67 2.7 T
8 -107.9420091 -0.610175E-06 0.281E-03 0.67 4.2 T
9 -107.9420095 -0.383948E-06 0.135E-03 0.67 8.8 T
10 -107.9420096 -0.100969E-06 0.474E-04 0.67 25.0 T
11 -107.9420096 -0.142337E-07 0.191E-04 0.67 62.2 T
*** convergence criteria satisfied after 11 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6630396 -18.0422
... ... ... ...
94 2.0000 -0.3833481 -10.4314
95 2.0000 -0.3771799 -10.2636
96 2.0000 -0.3658035 -9.9540
97 2.0000 -0.3573275 -9.7234
98 2.0000 -0.3386922 -9.2163
99 2.0000 -0.3208978 -8.7321
100 2.0000 -0.3171567 -8.6303 (HOMO)
101 0.0000 -0.2926228 -7.9627 (LUMO)
102 -0.2811656 -7.6509
103 -0.2593634 -7.0576
104 -0.2429886 -6.6121
105 -0.2411436 -6.5619
... ... ...
200 0.7175237 19.5248
-------------------------------------------------------------
HL-Gap 0.0245339 Eh 0.6676 eV
Fermi-level -0.3048806 Eh -8.2962 eV
SCC (total) 0 d, 0 h, 0 min, 0.173 sec
SCC setup ... 0 min, 0.001 sec ( 0.357%)
Dispersion ... 0 min, 0.002 sec ( 0.910%)
classical contributions ... 0 min, 0.000 sec ( 0.202%)
integral evaluation ... 0 min, 0.023 sec ( 13.229%)
iterations ... 0 min, 0.072 sec ( 41.593%)
molecular gradient ... 0 min, 0.075 sec ( 43.191%)
printout ... 0 min, 0.001 sec ( 0.510%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.130406318757 Eh ::
:: gradient norm 0.133363721543 Eh/a0 ::
:: HOMO-LUMO gap 0.667600341521 eV ::
::.................................................::
:: SCC energy -107.942009611415 Eh ::
:: -> isotropic ES 0.006522600076 Eh ::
:: -> anisotropic ES 0.013282726937 Eh ::
:: -> anisotropic XC 0.052498474210 Eh ::
:: -> dispersion -0.116052487179 Eh ::
:: repulsion energy 1.809641794268 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000003 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.130406318757 Eh |
| GRADIENT NORM 0.133363721543 Eh/α |
| HOMO-LUMO GAP 0.667600341521 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:11.096
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.208 sec
* cpu-time: 0 d, 0 h, 0 min, 0.207 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.174 sec
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.130406318760
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.130406319 Eh
Current gradient norm .... 0.133363722 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 .... 0.816438775
Lowest eigenvalues of augmented Hessian:
-0.134311485 0.007882674 0.009713379 0.012000488 0.012458443
Length of the computed step .... 0.707256965
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.134311
iter: 1 x= -0.227989 g= 4.378997 f(x)= 0.410212
iter: 2 x= -0.343235 g= 1.478584 f(x)= 0.170402
iter: 3 x= -0.441559 g= 0.611785 f(x)= 0.060153
iter: 4 x= -0.483816 g= 0.347479 f(x)= 0.014684
iter: 5 x= -0.488988 g= 0.281689 f(x)= 0.001457
iter: 6 x= -0.489053 g= 0.274847 f(x)= 0.000018
iter: 7 x= -0.489053 g= 0.274763 f(x)= 0.000000
iter: 8 x= -0.489053 g= 0.274763 f(x)= 0.000000
The output lambda is .... -0.489053 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1010986924 RMS(Int)= 0.0130751373
Iter 1: RMS(Cart)= 0.0018100763 RMS(Int)= 0.0005192600
Iter 2: RMS(Cart)= 0.0000627111 RMS(Int)= 0.0000153106
Iter 3: RMS(Cart)= 0.0000026241 RMS(Int)= 0.0000009244
Iter 4: RMS(Cart)= 0.0000001081 RMS(Int)= 0.0000000435
Iter 5: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000022
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0731865162 0.0000050000 NO
RMS gradient 0.0090435040 0.0001000000 NO
MAX gradient 0.0561420663 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0786649646 0.0040000000 NO
........................................................
Max(Bonds) 0.0416 Max(Angles) 2.31
Max(Dihed) 3.25 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) 1.3562 0.003200 -0.0026 1.3536
2. B(C 2,C 1) 1.5226 0.000767 -0.0002 1.5225
3. B(C 3,C 2) 1.5843 -0.004692 -0.0007 1.5837
4. B(C 4,C 3) 1.5644 -0.002502 0.0022 1.5666
5. B(C 5,C 4) 1.5371 0.017490 -0.0141 1.5230
6. B(C 6,C 5) 1.4087 0.009212 -0.0061 1.4026
7. B(C 7,C 6) 1.6849 0.046503 -0.0416 1.6432
8. B(C 8,C 7) 1.5398 -0.000075 -0.0004 1.5394
9. B(C 9,C 8) 1.5152 -0.006102 0.0033 1.5184
10. B(C 10,C 9) 1.5398 0.019612 -0.0151 1.5248
11. B(C 11,C 10) 1.4147 -0.022985 0.0130 1.4277
12. B(C 12,C 11) 1.4924 0.000533 -0.0005 1.4920
13. B(C 13,C 12) 1.5286 -0.006867 0.0037 1.5323
14. B(C 14,C 13) 1.5142 0.004065 -0.0035 1.5108
15. B(C 15,C 14) 1.3774 -0.001779 0.0013 1.3787
16. B(C 16,C 15) 1.3879 -0.000584 0.0001 1.3881
17. B(C 17,C 16) 1.3876 0.011329 -0.0063 1.3813
18. B(C 18,C 17) 1.5009 -0.001766 0.0011 1.5020
19. B(C 19,C 18) 1.5500 0.009031 -0.0061 1.5440
20. B(C 20,C 19) 1.5120 0.011779 -0.0072 1.5049
21. B(C 21,C 20) 1.3938 0.029704 -0.0179 1.3760
22. B(C 22,C 21) 1.4443 0.028459 -0.0178 1.4266
23. B(C 23,C 22) 1.4573 0.047552 -0.0338 1.4234
24. B(C 24,C 23) 1.4569 0.042815 -0.0301 1.4268
25. B(C 25,C 24) 1.4518 0.025514 -0.0171 1.4347
26. B(C 26,C 25) 1.4008 0.025670 -0.0160 1.3847
27. B(C 27,C 26) 1.3994 -0.017997 0.0100 1.4094
28. B(C 27,C 0) 1.4952 0.013996 -0.0106 1.4846
29. B(C 28,C 27) 1.3761 0.004319 -0.0017 1.3744
30. B(C 29,C 28) 1.4380 0.032516 -0.0217 1.4164
31. B(C 29,C 24) 1.4012 -0.022502 0.0135 1.4147
32. B(C 30,C 29) 1.4338 0.016061 -0.0111 1.4227
33. B(C 31,C 30) 1.4079 -0.019024 0.0125 1.4204
34. B(C 32,C 31) 1.3968 0.023047 -0.0155 1.3813
35. B(C 32,C 5) 1.3969 -0.056142 0.0330 1.4299
36. B(C 33,C 32) 1.4546 -0.001339 0.0016 1.4562
37. B(C 33,C 28) 1.4692 -0.009025 0.0055 1.4747
38. B(C 33,C 2) 1.5597 0.012246 -0.0087 1.5510
39. B(C 34,C 31) 1.4512 0.003170 -0.0019 1.4493
40. B(C 35,C 34) 1.4093 -0.015207 0.0080 1.4173
41. B(C 35,C 10) 1.4038 -0.010561 0.0068 1.4107
42. B(C 35,C 6) 1.4365 -0.024647 0.0160 1.4526
43. B(C 36,C 34) 1.4183 0.000266 -0.0007 1.4176
44. B(C 37,C 36) 1.4275 0.000414 -0.0013 1.4262
45. B(C 37,C 11) 1.4001 -0.007426 0.0032 1.4033
46. B(C 38,C 37) 1.4176 -0.015827 0.0100 1.4276
47. B(C 38,C 14) 1.4131 0.008582 -0.0053 1.4078
48. B(C 39,C 38) 1.4214 -0.003617 0.0013 1.4227
49. B(C 39,C 17) 1.4089 0.003145 -0.0018 1.4071
50. B(C 40,C 39) 1.4481 0.008964 -0.0061 1.4420
51. B(C 40,C 20) 1.4121 -0.010595 0.0068 1.4189
52. B(C 41,C 40) 1.4186 0.010966 -0.0074 1.4112
53. B(C 41,C 36) 1.4021 -0.020723 0.0125 1.4146
54. B(C 42,C 41) 1.4657 0.024503 -0.0170 1.4487
55. B(C 42,C 30) 1.4147 0.020544 -0.0134 1.4013
56. B(C 42,C 22) 1.4100 -0.018153 0.0113 1.4213
57. B(H 43,C 0) 1.0816 0.001688 -0.0008 1.0808
58. B(H 44,C 1) 1.0843 0.003309 -0.0020 1.0823
59. B(H 45,C 2) 1.1024 0.000956 -0.0005 1.1019
60. B(H 46,C 3) 1.0910 0.001673 -0.0011 1.0899
61. B(H 47,C 3) 1.0921 0.000349 -0.0003 1.0918
62. B(H 48,C 4) 1.1283 0.006817 -0.0052 1.1231
63. B(H 49,C 4) 1.0945 0.001629 -0.0011 1.0934
64. B(H 50,C 7) 1.0899 0.000212 0.0000 1.0900
65. B(H 51,C 7) 1.1027 0.006510 -0.0044 1.0984
66. B(H 52,C 8) 1.0949 0.001800 -0.0013 1.0936
67. B(H 53,C 8) 1.0903 -0.000427 0.0002 1.0905
68. B(H 54,C 9) 1.1004 0.003495 -0.0021 1.0983
69. B(H 55,C 9) 1.0963 0.002210 -0.0014 1.0948
70. B(H 56,C 12) 1.0942 0.000101 -0.0000 1.0941
71. B(H 57,C 12) 1.0998 0.001826 -0.0013 1.0985
72. B(H 58,C 13) 1.0977 0.001265 -0.0009 1.0968
73. B(H 59,C 13) 1.0940 0.001001 -0.0007 1.0933
74. B(H 60,C 15) 1.0865 0.004150 -0.0026 1.0839
75. B(H 61,C 16) 1.0840 0.002159 -0.0013 1.0827
76. B(H 62,C 18) 1.0984 0.001583 -0.0010 1.0974
77. B(H 63,C 18) 1.0959 0.001533 -0.0010 1.0949
78. B(H 64,C 19) 1.0936 0.000777 -0.0005 1.0931
79. B(H 65,C 19) 1.0965 0.000309 -0.0001 1.0965
80. B(H 66,C 21) 1.0873 0.001678 -0.0009 1.0864
81. B(H 67,C 23) 1.0863 0.000407 -0.0000 1.0863
82. B(H 68,C 25) 1.0818 -0.001607 0.0011 1.0829
83. B(H 69,C 26) 1.0830 0.001465 -0.0010 1.0821
84. B(H 70,C 33) 1.1113 0.002394 -0.0016 1.1096
85. A(C 1,C 0,C 27) 120.21 -0.007936 0.53 120.74
86. A(C 27,C 0,H 43) 119.37 0.007056 -0.50 118.87
87. A(C 1,C 0,H 43) 119.92 0.000941 -0.04 119.88
88. A(C 0,C 1,C 2) 119.53 -0.007659 0.57 120.11
89. A(C 0,C 1,H 44) 120.53 0.003263 -0.24 120.29
90. A(C 2,C 1,H 44) 119.71 0.004655 -0.36 119.35
91. A(C 33,C 2,H 45) 114.55 0.000389 -0.04 114.51
92. A(C 3,C 2,C 33) 106.36 -0.009952 0.68 107.05
93. A(C 1,C 2,H 45) 104.11 -0.002027 0.16 104.27
94. A(C 1,C 2,C 33) 101.20 0.010231 -0.66 100.54
95. A(C 1,C 2,C 3) 125.03 -0.001829 0.05 125.09
96. A(C 3,C 2,H 45) 106.01 0.003492 -0.22 105.79
97. A(C 2,C 3,C 4) 105.13 -0.007398 0.63 105.77
98. A(C 4,C 3,H 46) 111.06 0.004193 -0.40 110.66
99. A(C 2,C 3,H 47) 109.16 0.000656 -0.13 109.03
100. A(C 4,C 3,H 47) 109.97 -0.001652 0.22 110.20
101. A(C 2,C 3,H 46) 113.03 0.005443 -0.42 112.62
102. A(H 46,C 3,H 47) 108.43 -0.001455 0.12 108.55
103. A(C 3,C 4,H 48) 94.35 0.003219 0.01 94.36
104. A(C 3,C 4,H 49) 126.82 0.001199 -0.32 126.50
105. A(C 5,C 4,H 48) 107.30 0.006022 -0.61 106.70
106. A(C 3,C 4,C 5) 104.19 -0.001303 0.14 104.33
107. A(H 48,C 4,H 49) 87.86 -0.012306 1.20 89.07
108. A(C 5,C 4,H 49) 125.73 0.002022 -0.12 125.62
109. A(C 4,C 5,C 6) 148.95 0.003837 -0.59 148.36
110. A(C 4,C 5,C 32) 97.42 0.001491 0.04 97.46
111. A(C 6,C 5,C 32) 99.27 -0.007961 0.84 100.11
112. A(C 7,C 6,C 35) 104.00 -0.005097 0.60 104.60
113. A(C 5,C 6,C 35) 112.61 0.002286 -0.01 112.59
114. A(C 5,C 6,C 7) 119.22 0.005355 -0.49 118.72
115. A(C 6,C 7,H 51) 111.10 0.001619 -0.11 110.99
116. A(C 8,C 7,H 50) 111.87 -0.000491 -0.05 111.82
117. A(C 6,C 7,H 50) 112.86 0.005114 -0.47 112.39
118. A(C 6,C 7,C 8) 109.68 0.000106 -0.06 109.62
119. A(H 50,C 7,H 51) 105.40 -0.002340 0.24 105.63
120. A(C 8,C 7,H 51) 105.63 -0.004709 0.53 106.16
121. A(C 7,C 8,C 9) 105.81 -0.000746 0.15 105.96
122. A(C 9,C 8,H 52) 109.27 -0.003854 0.34 109.61
123. A(C 7,C 8,H 52) 113.84 0.007616 -0.69 113.15
124. A(C 9,C 8,H 53) 109.81 0.000147 -0.03 109.78
125. A(H 52,C 8,H 53) 108.48 -0.000203 0.03 108.51
126. A(C 7,C 8,H 53) 109.58 -0.003124 0.22 109.80
127. A(C 8,C 9,H 55) 113.86 -0.003537 0.30 114.17
128. A(C 10,C 9,H 55) 112.08 0.002848 -0.09 111.99
129. A(C 8,C 9,C 10) 107.00 -0.010033 0.76 107.77
130. A(C 10,C 9,H 54) 109.33 0.009267 -0.89 108.43
131. A(C 8,C 9,H 54) 109.81 0.007675 -0.63 109.18
132. A(H 54,C 9,H 55) 104.71 -0.004948 0.44 105.16
133. A(C 11,C 10,C 35) 114.35 0.006917 -0.52 113.84
134. A(C 9,C 10,C 35) 115.16 0.007439 -0.53 114.63
135. A(C 9,C 10,C 11) 112.11 -0.014888 1.27 113.37
136. A(C 10,C 11,C 37) 111.83 -0.006919 0.77 112.60
137. A(C 12,C 11,C 37) 125.54 0.010255 -0.79 124.75
138. A(C 10,C 11,C 12) 115.95 -0.005944 0.35 116.31
139. A(H 56,C 12,H 57) 103.87 -0.002009 0.20 104.07
140. A(C 13,C 12,H 57) 107.79 -0.003113 0.30 108.09
141. A(C 11,C 12,C 13) 114.01 -0.004260 0.39 114.41
142. A(C 11,C 12,H 57) 108.32 0.003750 -0.30 108.02
143. A(C 13,C 12,H 56) 112.61 0.003820 -0.40 112.22
144. A(C 11,C 12,H 56) 109.64 0.001958 -0.20 109.44
145. A(C 12,C 13,C 14) 116.00 -0.001833 0.08 116.08
146. A(H 58,C 13,H 59) 106.71 0.000401 -0.04 106.67
147. A(C 12,C 13,H 59) 108.73 -0.002740 0.24 108.97
148. A(C 14,C 13,H 59) 110.44 0.004871 -0.41 110.02
149. A(C 14,C 13,H 58) 107.04 0.000834 -0.03 107.01
150. A(C 12,C 13,H 58) 107.48 -0.001469 0.17 107.66
151. A(C 13,C 14,C 15) 116.70 -0.002352 0.16 116.86
152. A(C 15,C 14,C 38) 120.09 0.003495 -0.22 119.87
153. A(C 13,C 14,C 38) 122.85 -0.001325 0.08 122.93
154. A(C 14,C 15,C 16) 119.70 -0.004047 0.30 120.00
155. A(C 16,C 15,H 60) 120.13 0.001885 -0.14 119.99
156. A(C 14,C 15,H 60) 120.14 0.002141 -0.16 119.99
157. A(C 15,C 16,H 61) 118.54 -0.002756 0.23 118.77
158. A(C 17,C 16,H 61) 120.57 0.003616 -0.26 120.31
159. A(C 15,C 16,C 17) 120.82 -0.000947 0.05 120.87
160. A(C 18,C 17,C 39) 119.81 -0.008696 0.69 120.50
161. A(C 16,C 17,C 39) 121.39 0.005069 -0.41 120.98
162. A(C 16,C 17,C 18) 118.79 0.003645 -0.28 118.51
163. A(C 19,C 18,H 62) 108.97 0.001994 -0.16 108.81
164. A(C 19,C 18,H 63) 110.17 0.000585 -0.02 110.15
165. A(H 62,C 18,H 63) 105.15 -0.001249 0.11 105.27
166. A(C 17,C 18,H 63) 108.99 0.000008 -0.01 108.98
167. A(C 17,C 18,H 62) 106.34 -0.000427 0.03 106.37
168. A(C 17,C 18,C 19) 116.55 -0.000981 0.06 116.61
169. A(C 20,C 19,H 65) 107.36 -0.000231 -0.01 107.35
170. A(C 20,C 19,H 64) 110.19 0.000930 -0.12 110.07
171. A(C 18,C 19,C 20) 118.22 0.007123 -0.56 117.66
172. A(C 18,C 19,H 64) 107.98 -0.005788 0.50 108.48
173. A(H 64,C 19,H 65) 106.45 0.001481 -0.12 106.33
174. A(C 18,C 19,H 65) 105.97 -0.003995 0.35 106.32
175. A(C 19,C 20,C 21) 121.43 0.016046 -1.21 120.23
176. A(C 21,C 20,C 40) 119.84 -0.007249 0.51 120.34
177. A(C 19,C 20,C 40) 118.73 -0.008803 0.70 119.43
178. A(C 20,C 21,C 22) 125.46 0.010340 -0.87 124.59
179. A(C 22,C 21,H 66) 117.19 -0.004928 0.40 117.58
180. A(C 20,C 21,H 66) 117.29 -0.005592 0.50 117.78
181. A(C 21,C 22,C 23) 131.19 0.028245 -2.31 128.89
182. A(C 23,C 22,C 42) 114.76 -0.018951 1.55 116.31
183. A(C 21,C 22,C 42) 114.05 -0.009307 0.76 114.81
184. A(C 22,C 23,C 24) 128.31 0.016151 -1.36 126.95
185. A(C 24,C 23,H 67) 115.09 -0.010137 0.87 115.95
186. A(C 22,C 23,H 67) 116.57 -0.006149 0.51 117.08
187. A(C 23,C 24,C 29) 113.79 -0.011595 1.03 114.83
188. A(C 23,C 24,C 25) 133.66 0.026767 -2.24 131.42
189. A(C 25,C 24,C 29) 112.55 -0.015172 1.20 113.75
190. A(C 24,C 25,C 26) 126.95 0.013577 -1.08 125.87
191. A(C 26,C 25,H 68) 115.07 -0.009760 0.83 115.90
192. A(C 24,C 25,H 68) 117.91 -0.003717 0.24 118.16
193. A(C 25,C 26,C 27) 119.74 -0.002127 0.18 119.91
194. A(C 27,C 26,H 69) 118.88 -0.005397 0.37 119.25
195. A(C 25,C 26,H 69) 121.23 0.007348 -0.53 120.70
196. A(C 26,C 27,C 28) 112.57 -0.013320 1.07 113.64
197. A(C 0,C 27,C 28) 117.35 0.015017 -1.10 116.25
198. A(C 0,C 27,C 26) 129.38 -0.001673 0.02 129.39
199. A(C 29,C 28,C 33) 119.96 -0.005984 0.42 120.38
200. A(C 27,C 28,C 33) 110.47 -0.012139 1.02 111.49
201. A(C 27,C 28,C 29) 129.57 0.018112 -1.44 128.13
202. A(C 28,C 29,C 30) 124.53 0.010594 -0.83 123.70
203. A(C 24,C 29,C 30) 117.73 -0.008814 0.68 118.41
204. A(C 24,C 29,C 28) 117.74 -0.001814 0.15 117.89
205. A(C 31,C 30,C 42) 115.17 -0.015333 1.24 116.40
206. A(C 29,C 30,C 42) 127.82 0.027159 -2.17 125.66
207. A(C 29,C 30,C 31) 116.64 -0.012249 0.98 117.63
208. A(C 32,C 31,C 34) 119.68 -0.003018 0.35 120.03
209. A(C 30,C 31,C 34) 122.90 0.003785 -0.46 122.44
210. A(C 30,C 31,C 32) 116.64 -0.000558 0.10 116.74
211. A(C 31,C 32,C 33) 130.19 0.016535 -1.40 128.79
212. A(C 5,C 32,C 33) 113.30 -0.014699 1.33 114.63
213. A(C 5,C 32,C 31) 111.84 -0.000803 -0.03 111.82
214. A(C 28,C 33,C 32) 108.50 -0.010268 0.94 109.44
215. A(C 2,C 33,C 32) 120.49 0.014342 -1.19 119.30
216. A(C 2,C 33,C 28) 111.00 -0.001179 -0.09 110.91
217. A(C 32,C 33,H 70) 100.96 -0.007900 0.75 101.72
218. A(C 28,C 33,H 70) 110.71 0.003338 -0.24 110.48
219. A(C 2,C 33,H 70) 104.44 0.001662 -0.14 104.30
220. A(C 35,C 34,C 36) 117.12 -0.006354 0.49 117.60
221. A(C 31,C 34,C 36) 121.43 0.015841 -1.11 120.31
222. A(C 31,C 34,C 35) 116.54 -0.011487 0.86 117.40
223. A(C 10,C 35,C 34) 114.28 -0.002099 0.31 114.59
224. A(C 6,C 35,C 34) 110.41 0.001665 -0.17 110.24
225. A(C 6,C 35,C 10) 119.05 -0.001581 0.17 119.21
226. A(C 37,C 36,C 41) 123.56 0.008616 -0.71 122.86
227. A(C 34,C 36,C 41) 116.20 -0.010624 0.89 117.09
228. A(C 34,C 36,C 37) 119.40 0.001495 -0.13 119.27
229. A(C 36,C 37,C 38) 119.64 0.007615 -0.49 119.15
230. A(C 11,C 37,C 38) 119.18 -0.004679 0.35 119.53
231. A(C 11,C 37,C 36) 119.24 -0.003567 0.22 119.46
232. A(C 37,C 38,C 39) 117.93 -0.006039 0.46 118.39
233. A(C 14,C 38,C 39) 120.76 0.003561 -0.29 120.47
234. A(C 14,C 38,C 37) 120.64 0.002222 -0.14 120.50
235. A(C 38,C 39,C 40) 120.58 -0.002373 0.13 120.71
236. A(C 17,C 39,C 40) 122.25 0.009550 -0.71 121.53
237. A(C 17,C 39,C 38) 116.69 -0.007439 0.61 117.30
238. A(C 39,C 40,C 41) 121.16 0.004691 -0.36 120.79
239. A(C 20,C 40,C 41) 116.98 -0.006101 0.50 117.48
240. A(C 20,C 40,C 39) 121.44 0.001140 -0.11 121.33
241. A(C 40,C 41,C 42) 121.91 0.013870 -0.99 120.92
242. A(C 36,C 41,C 42) 121.63 -0.001195 0.01 121.64
243. A(C 36,C 41,C 40) 116.12 -0.013133 1.03 117.15
244. A(C 30,C 42,C 41) 122.23 0.006950 -0.51 121.72
245. A(C 22,C 42,C 41) 120.68 -0.002383 0.19 120.87
246. A(C 22,C 42,C 30) 116.85 -0.004832 0.35 117.20
247. D(C 2,C 1,C 0,C 27) 15.76 0.002111 -0.34 15.42
248. D(H 44,C 1,C 0,C 27) -158.68 -0.001231 0.00 -158.68
249. D(H 44,C 1,C 0,H 43) 13.18 -0.000154 -0.09 13.09
250. D(C 2,C 1,C 0,H 43) -172.38 0.003188 -0.43 -172.81
251. D(C 3,C 2,C 1,H 44) -38.96 -0.006560 0.57 -38.38
252. D(C 33,C 2,C 1,C 0) 27.24 -0.004398 0.54 27.78
253. D(C 33,C 2,C 1,H 44) -158.27 -0.001155 0.21 -158.06
254. D(H 45,C 2,C 1,H 44) 82.62 -0.004908 0.45 83.07
255. D(H 45,C 2,C 1,C 0) -91.87 -0.008152 0.78 -91.09
256. D(C 3,C 2,C 1,C 0) 146.56 -0.009804 0.90 147.46
257. D(H 46,C 3,C 2,C 33) -166.43 0.004243 -0.42 -166.84
258. D(C 4,C 3,C 2,C 33) -45.12 0.007630 -0.73 -45.85
259. D(C 4,C 3,C 2,C 1) -162.07 0.003866 -0.48 -162.55
260. D(H 47,C 3,C 2,C 33) 72.82 0.002052 -0.19 72.62
261. D(H 46,C 3,C 2,C 1) 76.63 0.000480 -0.17 76.46
262. D(H 47,C 3,C 2,H 45) -164.85 -0.000877 -0.00 -164.85
263. D(C 4,C 3,C 2,H 45) 77.21 0.004701 -0.53 76.68
264. D(H 47,C 3,C 2,C 1) -44.12 -0.001711 0.05 -44.07
265. D(H 46,C 3,C 2,H 45) -44.09 0.001314 -0.22 -44.31
266. D(H 48,C 4,C 3,C 2) -33.78 -0.009393 0.78 -33.00
267. D(C 5,C 4,C 3,C 2) 75.30 -0.002373 0.18 75.48
268. D(H 48,C 4,C 3,H 47) -151.17 -0.005283 0.49 -150.69
269. D(H 49,C 4,C 3,C 2) -124.37 0.003500 -0.70 -125.07
270. D(H 49,C 4,C 3,H 46) -1.79 0.007817 -1.03 -2.82
271. D(H 49,C 4,C 3,H 47) 118.24 0.007610 -0.99 117.24
272. D(C 5,C 4,C 3,H 46) -162.12 0.001944 -0.15 -162.27
273. D(C 5,C 4,C 3,H 47) -42.09 0.001737 -0.11 -42.21
274. D(H 48,C 4,C 3,H 46) 88.80 -0.005076 0.45 89.25
275. D(C 6,C 5,C 4,H 48) -107.03 -0.007391 0.62 -106.42
276. D(C 6,C 5,C 4,H 49) -6.90 -0.017873 1.67 -5.23
277. D(C 6,C 5,C 4,C 3) 153.72 -0.012287 0.74 154.46
278. D(C 32,C 5,C 4,H 48) 15.06 -0.017894 1.90 16.96
279. D(C 32,C 5,C 4,H 49) 115.20 -0.028376 2.95 118.15
280. D(C 32,C 5,C 4,C 3) -84.19 -0.022790 2.03 -82.16
281. D(C 35,C 6,C 5,C 4) 41.91 -0.029648 2.81 44.71
282. D(C 35,C 6,C 5,C 32) -79.75 -0.021388 1.71 -78.04
283. D(C 7,C 6,C 5,C 4) 164.13 -0.030270 3.25 167.37
284. D(C 7,C 6,C 5,C 32) 42.47 -0.022010 2.15 44.62
285. D(H 51,C 7,C 6,C 35) 59.53 -0.000819 0.18 59.71
286. D(H 50,C 7,C 6,C 5) 51.27 -0.001780 -0.07 51.20
287. D(C 8,C 7,C 6,C 35) -56.87 0.003923 -0.37 -57.24
288. D(C 8,C 7,C 6,C 5) 176.74 0.001439 -0.54 176.19
289. D(H 51,C 7,C 6,C 5) -66.86 -0.003303 0.01 -66.85
290. D(H 50,C 7,C 6,C 35) 177.67 0.000704 0.09 177.76
291. D(H 53,C 8,C 7,H 51) -172.41 -0.000626 0.02 -172.38
292. D(H 53,C 8,C 7,H 50) 73.43 0.005042 -0.53 72.90
293. D(H 52,C 8,C 7,H 51) 65.93 -0.003314 0.29 66.23
294. D(H 52,C 8,C 7,C 6) -174.26 -0.004034 0.44 -173.83
295. D(H 52,C 8,C 7,H 50) -48.23 0.002354 -0.26 -48.49
296. D(C 9,C 8,C 7,H 51) -54.07 -0.002472 0.18 -53.90
297. D(H 53,C 8,C 7,C 6) -52.60 -0.001346 0.16 -52.44
298. D(C 9,C 8,C 7,H 50) -168.24 0.003197 -0.38 -168.61
299. D(C 9,C 8,C 7,C 6) 65.73 -0.003191 0.32 66.05
300. D(H 55,C 9,C 8,H 53) -68.58 0.000906 -0.08 -68.66
301. D(H 55,C 9,C 8,C 7) 173.24 0.004937 -0.41 172.83
302. D(H 55,C 9,C 8,H 52) 50.29 -0.001582 0.14 50.43
303. D(H 54,C 9,C 8,H 52) -66.75 0.001669 -0.18 -66.94
304. D(H 54,C 9,C 8,H 53) 174.38 0.004158 -0.40 173.97
305. D(C 10,C 9,C 8,H 53) 55.82 -0.005300 0.56 56.38
306. D(H 54,C 9,C 8,C 7) 56.20 0.008189 -0.73 55.47
307. D(C 10,C 9,C 8,H 52) 174.69 -0.007788 0.78 175.47
308. D(C 10,C 9,C 8,C 7) -62.36 -0.001269 0.23 -62.13
309. D(C 11,C 10,C 9,C 8) -170.33 0.016838 -1.51 -171.84
310. D(C 11,C 10,C 9,H 54) 70.80 0.008382 -0.72 70.08
311. D(C 35,C 10,C 9,H 55) -177.88 0.004600 -0.67 -178.55
312. D(C 35,C 10,C 9,C 8) 56.63 0.014376 -1.52 55.11
313. D(C 11,C 10,C 9,H 55) -44.84 0.007062 -0.66 -45.50
314. D(C 35,C 10,C 9,H 54) -62.24 0.005920 -0.73 -62.97
315. D(C 37,C 11,C 10,C 35) 53.52 0.014411 -1.44 52.09
316. D(C 37,C 11,C 10,C 9) -79.92 0.011597 -1.43 -81.34
317. D(C 12,C 11,C 10,C 35) -153.42 0.012645 -1.09 -154.51
318. D(C 12,C 11,C 10,C 9) 73.13 0.009831 -1.07 72.06
319. D(H 57,C 12,C 11,C 37) 134.88 -0.006055 0.65 135.52
320. D(H 57,C 12,C 11,C 10) -13.99 0.002143 -0.33 -14.32
321. D(H 56,C 12,C 11,C 37) -112.41 -0.005455 0.62 -111.79
322. D(H 56,C 12,C 11,C 10) 98.73 0.002743 -0.35 98.37
323. D(C 13,C 12,C 11,C 37) 14.89 -0.002030 0.23 15.12
324. D(C 13,C 12,C 11,C 10) -133.98 0.006168 -0.74 -134.72
325. D(H 59,C 13,C 12,H 56) -13.78 0.001324 -0.15 -13.93
326. D(H 58,C 13,C 12,H 57) -14.96 0.000768 -0.11 -15.07
327. D(H 58,C 13,C 12,H 56) -128.94 0.003011 -0.32 -129.26
328. D(H 58,C 13,C 12,C 11) 105.32 0.000627 -0.04 105.28
329. D(H 59,C 13,C 12,C 11) -139.52 -0.001060 0.12 -139.39
330. D(C 14,C 13,C 12,H 57) -134.66 0.001960 -0.25 -134.91
331. D(C 14,C 13,C 12,H 56) 111.37 0.004203 -0.46 110.91
332. D(H 59,C 13,C 12,H 57) 100.20 -0.000919 0.05 100.25
333. D(C 14,C 13,C 12,C 11) -14.37 0.001819 -0.18 -14.55
334. D(C 38,C 14,C 13,H 58) -110.61 0.003884 -0.38 -110.99
335. D(C 38,C 14,C 13,H 59) 133.59 0.000405 -0.10 133.50
336. D(C 15,C 14,C 13,H 58) 62.55 0.002375 -0.20 62.35
337. D(C 15,C 14,C 13,H 59) -53.25 -0.001105 0.08 -53.16
338. D(C 38,C 14,C 13,C 12) 9.33 0.001457 -0.13 9.20
339. D(C 15,C 14,C 13,C 12) -177.52 -0.000053 0.05 -177.47
340. D(H 60,C 15,C 14,C 38) 176.32 -0.001058 0.11 176.44
341. D(H 60,C 15,C 14,C 13) 2.97 0.000742 -0.08 2.88
342. D(C 16,C 15,C 14,C 38) -1.85 -0.000327 0.02 -1.83
343. D(C 16,C 15,C 14,C 13) -175.21 0.001474 -0.18 -175.38
344. D(H 61,C 16,C 15,C 14) -178.23 -0.000332 0.05 -178.18
345. D(C 17,C 16,C 15,H 60) -173.45 0.002208 -0.25 -173.70
346. D(C 17,C 16,C 15,C 14) 4.72 0.001481 -0.16 4.57
347. D(H 61,C 16,C 15,H 60) 3.60 0.000395 -0.05 3.55
348. D(C 39,C 17,C 16,H 61) -177.89 0.000990 -0.10 -177.99
349. D(C 39,C 17,C 16,C 15) -0.90 -0.001052 0.12 -0.78
350. D(C 18,C 17,C 16,H 61) 3.23 0.000084 -0.01 3.22
351. D(C 18,C 17,C 16,C 15) -179.78 -0.001958 0.22 -179.56
352. D(H 63,C 18,C 17,C 39) 137.69 0.000939 -0.10 137.59
353. D(H 62,C 18,C 17,C 39) -109.41 -0.000713 0.03 -109.38
354. D(H 62,C 18,C 17,C 16) 69.49 0.000333 -0.07 69.41
355. D(H 63,C 18,C 17,C 16) -43.40 0.001985 -0.21 -43.62
356. D(C 19,C 18,C 17,C 39) 12.27 0.000900 -0.11 12.16
357. D(C 19,C 18,C 17,C 16) -168.83 0.001946 -0.22 -169.05
358. D(H 65,C 19,C 18,H 63) 116.94 -0.001647 0.16 117.10
359. D(H 65,C 19,C 18,C 17) -118.23 -0.001911 0.17 -118.06
360. D(H 64,C 19,C 18,H 63) 3.21 0.001211 -0.09 3.11
361. D(H 64,C 19,C 18,H 62) -111.68 0.001262 -0.13 -111.81
362. D(H 64,C 19,C 18,C 17) 128.03 0.000947 -0.08 127.95
363. D(C 20,C 19,C 18,H 63) -122.67 -0.000499 0.07 -122.60
364. D(H 65,C 19,C 18,H 62) 2.06 -0.001596 0.13 2.18
365. D(C 20,C 19,C 18,H 62) 122.45 -0.000448 0.03 122.48
366. D(C 20,C 19,C 18,C 17) 2.16 -0.000764 0.08 2.23
367. D(C 40,C 20,C 19,H 65) 104.67 -0.001475 0.15 104.82
368. D(C 40,C 20,C 19,H 64) -139.80 0.000639 -0.06 -139.86
369. D(C 40,C 20,C 19,C 18) -15.00 -0.000776 0.07 -14.93
370. D(C 21,C 20,C 19,H 65) -75.52 -0.003656 0.40 -75.13
371. D(C 21,C 20,C 19,H 64) 40.01 -0.001542 0.18 40.19
372. D(C 21,C 20,C 19,C 18) 164.81 -0.002957 0.31 165.12
373. D(C 22,C 21,C 20,C 19) -177.51 0.004885 -0.55 -178.07
374. D(H 66,C 21,C 20,C 40) 179.30 -0.001757 0.18 179.48
375. D(H 66,C 21,C 20,C 19) -0.51 0.000450 -0.07 -0.58
376. D(C 22,C 21,C 20,C 40) 2.29 0.002678 -0.31 1.99
377. D(C 42,C 22,C 21,H 66) 173.19 -0.000496 0.05 173.24
378. D(C 42,C 22,C 21,C 20) -9.80 -0.004945 0.54 -9.27
379. D(C 23,C 22,C 21,H 66) -7.18 -0.003315 0.35 -6.83
380. D(C 23,C 22,C 21,C 20) 169.83 -0.007764 0.84 170.66
381. D(H 67,C 23,C 22,C 42) -177.21 -0.001889 0.17 -177.05
382. D(H 67,C 23,C 22,C 21) 3.16 0.000917 -0.13 3.03
383. D(C 24,C 23,C 22,C 42) 4.90 0.003115 -0.38 4.52
384. D(C 24,C 23,C 22,C 21) -174.73 0.005920 -0.67 -175.40
385. D(C 29,C 24,C 23,H 67) 172.31 -0.001891 0.19 172.50
386. D(C 29,C 24,C 23,C 22) -9.78 -0.006771 0.72 -9.06
387. D(C 25,C 24,C 23,H 67) -7.69 -0.003739 0.40 -7.28
388. D(C 25,C 24,C 23,C 22) 170.23 -0.008619 0.93 171.16
389. D(H 68,C 25,C 24,C 29) -177.04 0.000634 -0.11 -177.15
390. D(H 68,C 25,C 24,C 23) 2.95 0.002466 -0.32 2.63
391. D(C 26,C 25,C 24,C 29) -0.13 0.002662 -0.32 -0.45
392. D(C 26,C 25,C 24,C 23) 179.86 0.004494 -0.52 179.33
393. D(H 69,C 26,C 25,H 68) -6.86 -0.001812 0.21 -6.65
394. D(H 69,C 26,C 25,C 24) 176.15 -0.003927 0.42 176.58
395. D(C 27,C 26,C 25,H 68) 168.58 -0.004672 0.47 169.06
396. D(C 27,C 26,C 25,C 24) -8.40 -0.006787 0.69 -7.71
397. D(C 28,C 27,C 26,H 69) -174.63 -0.000261 0.01 -174.62
398. D(C 28,C 27,C 26,C 25) 9.82 0.001953 -0.20 9.61
399. D(C 0,C 27,C 26,H 69) 15.41 -0.001730 0.17 15.58
400. D(C 0,C 27,C 26,C 25) -160.14 0.000484 -0.05 -160.19
401. D(C 28,C 27,C 0,H 43) 162.29 -0.003691 0.39 162.68
402. D(C 28,C 27,C 0,C 1) -25.80 -0.003108 0.33 -25.47
403. D(C 26,C 27,C 0,H 43) -28.15 -0.004614 0.41 -27.74
404. D(C 26,C 27,C 0,C 1) 143.76 -0.004030 0.35 144.11
405. D(C 33,C 28,C 27,C 26) 175.22 -0.001272 0.12 175.34
406. D(C 33,C 28,C 27,C 0) -13.50 -0.001401 0.07 -13.43
407. D(C 29,C 28,C 27,C 26) -4.43 0.000712 -0.14 -4.56
408. D(C 29,C 28,C 27,C 0) 166.85 0.000583 -0.19 166.66
409. D(C 30,C 29,C 28,C 33) -4.02 -0.006258 0.61 -3.41
410. D(C 30,C 29,C 28,C 27) 175.60 -0.008411 0.89 176.49
411. D(C 24,C 29,C 28,C 33) 176.60 -0.002380 0.20 176.80
412. D(C 24,C 29,C 28,C 27) -3.78 -0.004533 0.48 -3.30
413. D(C 30,C 29,C 24,C 25) -173.71 0.004252 -0.45 -174.16
414. D(C 30,C 29,C 24,C 23) 6.29 0.002800 -0.30 5.99
415. D(C 28,C 29,C 24,C 25) 5.71 0.000763 -0.08 5.62
416. D(C 28,C 29,C 24,C 23) -174.29 -0.000688 0.07 -174.22
417. D(C 42,C 30,C 29,C 28) -178.38 0.004276 -0.49 -178.87
418. D(C 42,C 30,C 29,C 24) 0.99 0.000439 -0.08 0.92
419. D(C 31,C 30,C 29,C 28) -5.72 -0.001378 0.13 -5.59
420. D(C 31,C 30,C 29,C 24) 173.66 -0.005215 0.53 174.19
421. D(C 34,C 31,C 30,C 42) 4.79 0.003152 -0.29 4.50
422. D(C 34,C 31,C 30,C 29) -168.81 0.004904 -0.53 -169.34
423. D(C 32,C 31,C 30,C 42) 174.57 0.004161 -0.29 174.28
424. D(C 32,C 31,C 30,C 29) 0.97 0.005913 -0.53 0.44
425. D(C 33,C 32,C 31,C 34) -174.45 0.002179 -0.17 -174.62
426. D(C 33,C 32,C 31,C 30) 15.42 0.000479 -0.08 15.34
427. D(C 5,C 32,C 31,C 34) -20.77 0.000241 -0.00 -20.77
428. D(C 5,C 32,C 31,C 30) 169.10 -0.001458 0.08 169.18
429. D(C 33,C 32,C 5,C 6) -139.01 0.007308 -0.81 -139.82
430. D(C 33,C 32,C 5,C 4) 67.27 0.006772 -0.64 66.63
431. D(C 31,C 32,C 5,C 6) 62.63 0.000808 -0.25 62.38
432. D(C 31,C 32,C 5,C 4) -91.09 0.000273 -0.08 -91.17
433. D(H 70,C 33,C 32,C 5) 66.77 -0.004611 0.45 67.22
434. D(C 28,C 33,C 32,C 31) -23.45 -0.007457 0.75 -22.70
435. D(C 28,C 33,C 32,C 5) -176.82 -0.008505 0.85 -175.97
436. D(C 2,C 33,C 32,C 5) -47.36 -0.007741 0.62 -46.74
437. D(H 70,C 33,C 28,C 29) 125.95 -0.007024 0.64 126.60
438. D(H 70,C 33,C 28,C 27) -53.73 -0.005359 0.43 -53.30
439. D(C 32,C 33,C 28,C 29) 16.02 0.006007 -0.61 15.41
440. D(C 32,C 33,C 28,C 27) -163.67 0.007672 -0.82 -164.48
441. D(C 2,C 33,C 28,C 29) -118.53 -0.003670 0.27 -118.26
442. D(C 2,C 33,C 28,C 27) 61.78 -0.002005 0.06 61.84
443. D(H 70,C 33,C 2,H 45) 163.69 0.000386 -0.05 163.65
444. D(H 70,C 33,C 2,C 3) -79.55 -0.001656 0.11 -79.44
445. D(H 70,C 33,C 2,C 1) 52.37 -0.003210 0.16 52.53
446. D(C 32,C 33,C 2,H 45) -84.00 -0.000970 0.19 -83.81
447. D(C 32,C 33,C 2,C 3) 32.76 -0.003012 0.34 33.10
448. D(C 2,C 33,C 32,C 31) 106.01 -0.006693 0.51 106.52
449. D(C 32,C 33,C 2,C 1) 164.68 -0.004566 0.39 165.07
450. D(C 28,C 33,C 2,H 45) 44.35 -0.003946 0.37 44.71
451. D(C 28,C 33,C 2,C 3) 161.11 -0.005988 0.52 161.63
452. D(H 70,C 33,C 32,C 31) -139.85 -0.003563 0.34 -139.51
453. D(C 28,C 33,C 2,C 1) -66.97 -0.007541 0.57 -66.41
454. D(C 36,C 34,C 31,C 32) -169.06 -0.002123 0.08 -168.99
455. D(C 36,C 34,C 31,C 30) 0.42 -0.000817 0.05 0.47
456. D(C 35,C 34,C 31,C 32) -14.60 -0.008984 0.80 -13.81
457. D(C 35,C 34,C 31,C 30) 154.88 -0.007678 0.77 155.65
458. D(C 10,C 35,C 34,C 31) -135.35 0.000083 -0.30 -135.65
459. D(C 6,C 35,C 34,C 36) 157.64 -0.003355 0.33 157.97
460. D(C 6,C 35,C 34,C 31) 2.06 -0.002708 0.09 2.15
461. D(C 34,C 35,C 10,C 11) -53.19 -0.014488 1.47 -51.72
462. D(C 34,C 35,C 10,C 9) 78.80 -0.022129 2.30 81.11
463. D(C 6,C 35,C 10,C 11) 173.32 -0.012867 1.19 174.51
464. D(C 6,C 35,C 10,C 9) -54.68 -0.020508 2.02 -52.66
465. D(C 34,C 35,C 6,C 7) -84.24 0.006155 -0.78 -85.01
466. D(C 34,C 35,C 6,C 5) 46.21 0.010700 -0.95 45.26
467. D(C 10,C 35,C 6,C 7) 50.88 0.003064 -0.31 50.57
468. D(C 10,C 35,C 34,C 36) 20.24 -0.000565 -0.06 20.18
469. D(C 10,C 35,C 6,C 5) -178.67 0.007608 -0.48 -179.16
470. D(C 41,C 36,C 34,C 35) -160.27 0.004590 -0.48 -160.75
471. D(C 41,C 36,C 34,C 31) -5.95 -0.003508 0.33 -5.61
472. D(C 37,C 36,C 34,C 35) 9.61 0.002411 -0.21 9.39
473. D(C 37,C 36,C 34,C 31) 163.93 -0.005687 0.60 164.53
474. D(C 38,C 37,C 36,C 34) -172.35 0.002715 -0.32 -172.67
475. D(C 11,C 37,C 36,C 41) 160.77 -0.005044 0.52 161.29
476. D(C 11,C 37,C 36,C 34) -8.32 -0.000581 0.05 -8.27
477. D(C 38,C 37,C 11,C 12) -8.18 0.002033 -0.19 -8.36
478. D(C 38,C 37,C 11,C 10) 141.77 -0.005891 0.67 142.44
479. D(C 36,C 37,C 11,C 12) -172.28 0.003336 -0.41 -172.70
480. D(C 38,C 37,C 36,C 41) -3.27 -0.001748 0.15 -3.11
481. D(C 36,C 37,C 11,C 10) -22.34 -0.004588 0.45 -21.89
482. D(C 39,C 38,C 37,C 36) -5.45 -0.002102 0.18 -5.27
483. D(C 39,C 38,C 37,C 11) -169.49 0.001016 -0.16 -169.66
484. D(C 14,C 38,C 37,C 36) 165.18 -0.003532 0.35 165.53
485. D(C 14,C 38,C 37,C 11) 1.14 -0.000414 0.01 1.14
486. D(C 39,C 38,C 14,C 15) -4.82 -0.002141 0.22 -4.60
487. D(C 39,C 38,C 14,C 13) 168.12 -0.004099 0.43 168.55
488. D(C 37,C 38,C 14,C 15) -175.18 0.000233 -0.03 -175.21
489. D(C 37,C 38,C 14,C 13) -2.25 -0.001724 0.18 -2.06
490. D(C 40,C 39,C 38,C 14) -163.89 0.003323 -0.36 -164.25
491. D(C 17,C 39,C 38,C 37) 178.94 0.000408 -0.02 178.92
492. D(C 17,C 39,C 38,C 14) 8.32 0.001972 -0.20 8.12
493. D(C 40,C 39,C 17,C 18) -14.57 -0.002030 0.18 -14.39
494. D(C 40,C 39,C 17,C 16) 166.55 -0.003082 0.29 166.85
495. D(C 38,C 39,C 17,C 18) 173.36 0.000381 -0.05 173.31
496. D(C 40,C 39,C 38,C 37) 6.73 0.001759 -0.17 6.56
497. D(C 38,C 39,C 17,C 16) -5.52 -0.000672 0.06 -5.46
498. D(C 41,C 40,C 20,C 21) 6.71 0.000612 -0.08 6.63
499. D(C 41,C 40,C 20,C 19) -173.47 -0.001488 0.14 -173.33
500. D(C 39,C 40,C 20,C 21) -165.88 0.002618 -0.29 -166.18
501. D(C 39,C 40,C 20,C 19) 13.93 0.000519 -0.07 13.86
502. D(C 41,C 40,C 39,C 38) 0.50 0.000036 -0.00 0.49
503. D(C 41,C 40,C 39,C 17) -171.27 0.002878 -0.28 -171.55
504. D(C 20,C 40,C 39,C 38) 172.78 -0.002860 0.28 173.06
505. D(C 20,C 40,C 39,C 17) 1.01 -0.000018 0.01 1.02
506. D(C 42,C 41,C 40,C 39) 164.70 -0.006397 0.64 165.35
507. D(C 42,C 41,C 40,C 20) -7.91 -0.004120 0.41 -7.50
508. D(C 36,C 41,C 40,C 39) -8.74 -0.001773 0.17 -8.57
509. D(C 36,C 41,C 40,C 20) 178.65 0.000505 -0.06 178.59
510. D(C 42,C 41,C 36,C 37) -163.20 0.006201 -0.64 -163.85
511. D(C 42,C 41,C 36,C 34) 6.21 0.003008 -0.28 5.92
512. D(C 40,C 41,C 36,C 37) 10.26 0.002666 -0.26 10.00
513. D(C 40,C 41,C 36,C 34) 179.66 -0.000527 0.11 179.77
514. D(C 30,C 42,C 41,C 36) -1.02 -0.001007 0.07 -0.95
515. D(C 22,C 42,C 41,C 40) 0.10 0.001078 -0.12 -0.02
516. D(C 22,C 42,C 41,C 36) 173.18 -0.004494 0.44 173.62
517. D(C 41,C 42,C 30,C 31) -4.50 -0.002679 0.26 -4.24
518. D(C 41,C 42,C 30,C 29) 168.25 -0.008127 0.85 169.11
519. D(C 22,C 42,C 30,C 31) -178.91 0.000580 -0.09 -179.00
520. D(C 22,C 42,C 30,C 29) -6.15 -0.004868 0.50 -5.65
521. D(C 41,C 42,C 22,C 23) -171.45 0.003691 -0.40 -171.85
522. D(C 41,C 42,C 22,C 21) 8.24 0.001534 -0.19 8.05
523. D(C 30,C 42,C 22,C 23) 3.05 0.001045 -0.10 2.94
524. D(C 30,C 42,C 41,C 40) -174.10 0.004565 -0.50 -174.59
525. D(C 30,C 42,C 22,C 21) -177.26 -0.001113 0.11 -177.15
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.062535 -2.828351 3.378010
C 5.718781 -1.552150 3.086180
C 6.763700 -0.446649 3.147748
C 6.790344 0.834204 2.216696
C 8.240846 1.414853 2.332338
C 9.092851 0.472560 1.492770
C 10.248674 0.274126 0.723379
C 10.678309 -1.260419 0.322518
C 11.914123 -1.227252 -0.595006
C 13.050063 -0.683074 0.253563
C 12.675144 0.731801 0.680826
C 13.737570 1.429126 1.331807
C 14.869707 1.868145 0.464784
C 16.259191 1.586435 1.046160
C 16.305804 1.235500 2.514819
C 17.552369 1.031844 3.067453
C 17.667034 0.613121 4.385868
C 16.545918 0.305041 5.131527
C 16.730536 -0.133310 6.556205
C 15.489267 -0.713913 7.267510
C 14.221021 -0.840368 6.467431
C 13.184213 -1.617216 6.930801
C 11.959803 -1.834101 6.231730
C 10.911219 -2.749478 6.529260
C 9.742758 -2.997284 5.749091
C 8.720697 -3.997807 5.861763
C 7.616102 -4.125391 5.036557
C 7.336133 -3.130422 4.078492
C 8.344297 -2.207912 3.931628
C 9.546280 -2.100286 4.672927
C 10.563984 -1.146481 4.391901
C 10.408440 -0.339476 3.233319
C 9.269608 -0.546605 2.479765
C 8.051425 -1.256408 2.843918
C 11.473026 0.500492 2.721705
C 11.435057 0.835883 1.345020
C 12.732282 0.534619 3.371740
C 13.854612 1.089215 2.688446
C 15.150432 0.980894 3.277740
C 15.255892 0.422240 4.581902
C 14.104022 -0.151195 5.232621
C 12.849702 -0.180438 4.586779
C 11.776896 -1.018575 5.082003
H 5.350916 -3.626696 3.221764
H 4.684058 -1.294286 2.901214
H 6.695498 -0.065945 4.179502
H 6.053050 1.581359 2.509940
H 6.586485 0.530167 1.188063
H 8.373081 1.101493 3.402703
H 8.511638 2.435436 2.616197
H 9.855919 -1.818510 -0.124950
H 10.973783 -1.831820 1.212788
H 12.186723 -2.211934 -0.984938
H 11.730544 -0.559889 -1.437718
H 13.155649 -1.301493 1.155079
H 14.029809 -0.717869 -0.233845
H 14.738263 2.921540 0.199825
H 14.787545 1.339279 -0.494484
H 16.682383 0.735107 0.499253
H 16.908782 2.442564 0.845124
H 18.441835 1.171662 2.464059
H 18.655845 0.488129 4.808750
H 17.074695 0.749788 7.109382
H 17.560697 -0.845550 6.604812
H 15.758446 -1.681304 7.699439
H 15.278016 -0.047385 8.112119
H 13.321744 -2.133540 7.876736
H 11.015118 -3.344239 7.432318
H 8.775540 -4.693443 6.689801
H 6.923678 -4.947167 5.163394
H 7.818284 -1.800500 1.905380
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.456532 -5.344809 6.383514
1 C 6.0000 0 12.011 10.806929 -2.933139 5.832036
2 C 6.0000 0 12.011 12.781540 -0.844044 5.948381
3 C 6.0000 0 12.011 12.831891 1.576418 4.188948
4 C 6.0000 0 12.011 15.572941 2.673684 4.407480
5 C 6.0000 0 12.011 17.182998 0.893009 2.820927
6 C 6.0000 0 12.011 19.367188 0.518023 1.366988
7 C 6.0000 0 12.011 20.179079 -2.381847 0.609471
8 C 6.0000 0 12.011 22.514430 -2.319171 -1.124399
9 C 6.0000 0 12.011 24.661045 -1.290823 0.479165
10 C 6.0000 0 12.011 23.952551 1.382903 1.286575
11 C 6.0000 0 12.011 25.960246 2.700657 2.516750
12 C 6.0000 0 12.011 28.099673 3.530283 0.878314
13 C 6.0000 0 12.011 30.725419 2.997927 1.976955
14 C 6.0000 0 12.011 30.813504 2.334756 4.752319
15 C 6.0000 0 12.011 33.169171 1.949902 5.796646
16 C 6.0000 0 12.011 33.385855 1.158631 8.288089
17 C 6.0000 0 12.011 31.267253 0.576443 9.697181
18 C 6.0000 0 12.011 31.616131 -0.251919 12.389432
19 C 6.0000 0 12.011 29.270473 -1.349100 13.733604
20 C 6.0000 0 12.011 26.873836 -1.588065 12.221674
21 C 6.0000 0 12.011 24.914551 -3.056095 13.097317
22 C 6.0000 0 12.011 22.600752 -3.465948 11.776262
23 C 6.0000 0 12.011 20.619216 -5.195760 12.338513
24 C 6.0000 0 12.011 18.411145 -5.664047 10.864207
25 C 6.0000 0 12.011 16.479729 -7.554761 11.077126
26 C 6.0000 0 12.011 14.392348 -7.795858 9.517713
27 C 6.0000 0 12.011 13.863283 -5.915640 7.707234
28 C 6.0000 0 12.011 15.768436 -4.172349 7.429700
29 C 6.0000 0 12.011 18.039855 -3.968966 8.830552
30 C 6.0000 0 12.011 19.963036 -2.166535 8.299490
31 C 6.0000 0 12.011 19.669101 -0.641517 6.110088
32 C 6.0000 0 12.011 17.517021 -1.032934 4.686076
33 C 6.0000 0 12.011 15.214988 -2.374266 5.374226
34 C 6.0000 0 12.011 21.680876 0.945793 5.143276
35 C 6.0000 0 12.011 21.609126 1.579590 2.541720
36 C 6.0000 0 12.011 24.060526 1.010283 6.371664
37 C 6.0000 0 12.011 26.181422 2.058319 5.080427
38 C 6.0000 0 12.011 28.630167 1.853621 6.194031
39 C 6.0000 0 12.011 28.829458 0.797919 8.658540
40 C 6.0000 0 12.011 26.652739 -0.285718 9.888221
41 C 6.0000 0 12.011 24.282417 -0.340979 8.667757
42 C 6.0000 0 12.011 22.255109 -1.924828 9.603594
43 H 1.0000 0 1.008 10.111765 -6.853463 6.088251
44 H 1.0000 0 1.008 8.851586 -2.445846 5.482500
45 H 1.0000 0 1.008 12.652658 -0.124619 7.898115
46 H 1.0000 0 1.008 11.438606 2.988336 4.743099
47 H 1.0000 0 1.008 12.446653 1.001870 2.245114
48 H 1.0000 0 1.008 15.822830 2.081520 6.430176
49 H 1.0000 0 1.008 16.084665 4.602307 4.943895
50 H 1.0000 0 1.008 18.624988 -3.436485 -0.236122
51 H 1.0000 0 1.008 20.737445 -3.461638 2.291838
52 H 1.0000 0 1.008 23.029569 -4.179950 -1.861262
53 H 1.0000 0 1.008 22.167515 -1.058036 -2.716894
54 H 1.0000 0 1.008 24.860573 -2.459466 2.182784
55 H 1.0000 0 1.008 26.512496 -1.356576 -0.441902
56 H 1.0000 0 1.008 27.851280 5.520911 0.377614
57 H 1.0000 0 1.008 27.944411 2.530870 -0.934440
58 H 1.0000 0 1.008 31.525134 1.389150 0.943451
59 H 1.0000 0 1.008 31.952968 4.615777 1.597052
60 H 1.0000 0 1.008 34.850018 2.214120 4.656398
61 H 1.0000 0 1.008 35.254439 0.922430 9.087221
62 H 1.0000 0 1.008 32.266498 1.416894 13.434785
63 H 1.0000 0 1.008 33.184908 -1.597858 12.481286
64 H 1.0000 0 1.008 29.779148 -3.177203 14.549831
65 H 1.0000 0 1.008 28.871265 -0.089546 15.329683
66 H 1.0000 0 1.008 25.174448 -4.031806 14.884874
67 H 1.0000 0 1.008 20.815557 -6.319695 14.045046
68 H 1.0000 0 1.008 16.583367 -8.869322 12.641891
69 H 1.0000 0 1.008 13.083855 -9.348790 9.757400
70 H 1.0000 0 1.008 14.774415 -3.402451 3.600647
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:11.741
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.40433943728609
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.0184229 -0.108018E+03 0.287E-01 0.72 0.0 T
2 -108.0156112 0.281167E-02 0.267E-01 0.71 1.0 T
3 -108.0152058 0.405434E-03 0.248E-01 0.72 1.0 T
4 -108.0158743 -0.668470E-03 0.196E-01 0.73 1.0 T
5 -108.0192363 -0.336205E-02 0.310E-02 0.72 1.0 T
6 -108.0193146 -0.783201E-04 0.620E-03 0.72 1.9 T
7 -108.0193158 -0.120768E-05 0.365E-03 0.72 3.3 T
8 -108.0193160 -0.185696E-06 0.208E-03 0.72 5.7 T
9 -108.0193161 -0.104814E-06 0.124E-03 0.72 9.6 T
10 -108.0193163 -0.144029E-06 0.397E-04 0.72 29.9 T
11 -108.0193163 -0.924663E-08 0.174E-04 0.72 68.3 T
*** convergence criteria satisfied after 11 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6614549 -17.9991
... ... ... ...
94 2.0000 -0.3831598 -10.4263
95 2.0000 -0.3800643 -10.3421
96 2.0000 -0.3654721 -9.9450
97 2.0000 -0.3579314 -9.7398
98 2.0000 -0.3409011 -9.2764
99 2.0000 -0.3227763 -8.7832
100 2.0000 -0.3168861 -8.6229 (HOMO)
101 0.0000 -0.2905518 -7.9063 (LUMO)
102 -0.2803493 -7.6287
103 -0.2581488 -7.0246
104 -0.2434567 -6.6248
105 -0.2411656 -6.5625
... ... ...
200 0.7244189 19.7124
-------------------------------------------------------------
HL-Gap 0.0263343 Eh 0.7166 eV
Fermi-level -0.3037180 Eh -8.2646 eV
SCC (total) 0 d, 0 h, 0 min, 0.180 sec
SCC setup ... 0 min, 0.001 sec ( 0.330%)
Dispersion ... 0 min, 0.002 sec ( 0.867%)
classical contributions ... 0 min, 0.000 sec ( 0.192%)
integral evaluation ... 0 min, 0.022 sec ( 12.036%)
iterations ... 0 min, 0.073 sec ( 40.480%)
molecular gradient ... 0 min, 0.080 sec ( 44.814%)
printout ... 0 min, 0.002 sec ( 1.263%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.182563053398 Eh ::
:: gradient norm 0.108753227259 Eh/a0 ::
:: HOMO-LUMO gap 0.716591903919 eV ::
::.................................................::
:: SCC energy -108.019316288280 Eh ::
:: -> isotropic ES 0.006458451960 Eh ::
:: -> anisotropic ES 0.012982976623 Eh ::
:: -> anisotropic XC 0.050914992012 Eh ::
:: -> dispersion -0.116186499141 Eh ::
:: repulsion energy 1.834871793463 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.182563053398 Eh |
| GRADIENT NORM 0.108753227259 Eh/α |
| HOMO-LUMO GAP 0.716591903919 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:11.955
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.214 sec
* cpu-time: 0 d, 0 h, 0 min, 0.213 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.180 sec
* cpu-time: 0 d, 0 h, 0 min, 0.180 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.182563053400
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.182563053 Eh
Current gradient norm .... 0.108753227 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 .... 0.805825700
Lowest eigenvalues of augmented Hessian:
-0.094790604 0.007885836 0.009713391 0.012000314 0.012457684
Length of the computed step .... 0.734839808
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.094791
iter: 1 x= -0.157701 g= 7.152892 f(x)= 0.449990
iter: 2 x= -0.235151 g= 2.406477 f(x)= 0.186382
iter: 3 x= -0.303957 g= 0.973444 f(x)= 0.066979
iter: 4 x= -0.336241 g= 0.533474 f(x)= 0.017223
iter: 5 x= -0.340877 g= 0.419350 f(x)= 0.001944
iter: 6 x= -0.340955 g= 0.405806 f(x)= 0.000032
iter: 7 x= -0.340955 g= 0.405583 f(x)= 0.000000
iter: 8 x= -0.340955 g= 0.405583 f(x)= 0.000000
The output lambda is .... -0.340955 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0953908329 RMS(Int)= 0.2743471799
Iter 1: RMS(Cart)= 0.0018191796 RMS(Int)= 0.0005622582
Iter 2: RMS(Cart)= 0.0000749056 RMS(Int)= 0.0000214368
Iter 3: RMS(Cart)= 0.0000035492 RMS(Int)= 0.0000013137
Iter 4: RMS(Cart)= 0.0000001741 RMS(Int)= 0.0000000807
Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000043
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0521567346 0.0000050000 NO
RMS gradient 0.0062840650 0.0001000000 NO
MAX gradient 0.0379230357 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0828260432 0.0040000000 NO
........................................................
Max(Bonds) 0.0438 Max(Angles) 2.07
Max(Dihed) 4.13 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) 1.3535 0.002311 -0.0025 1.3510
2. B(C 2,C 1) 1.5224 -0.000042 0.0001 1.5225
3. B(C 3,C 2) 1.5837 0.000961 -0.0050 1.5787
4. B(C 4,C 3) 1.5667 -0.002252 0.0021 1.5688
5. B(C 5,C 4) 1.5227 0.013367 -0.0133 1.5095
6. B(C 6,C 5) 1.4026 0.005131 -0.0043 1.3983
7. B(C 7,C 6) 1.6432 0.037923 -0.0438 1.5994
8. B(C 8,C 7) 1.5395 0.000210 -0.0006 1.5389
9. B(C 9,C 8) 1.5187 -0.002967 0.0019 1.5207
10. B(C 10,C 9) 1.5248 0.013055 -0.0121 1.5127
11. B(C 11,C 10) 1.4279 -0.010432 0.0076 1.4355
12. B(C 12,C 11) 1.4920 -0.000151 0.0002 1.4923
13. B(C 13,C 12) 1.5323 -0.002924 0.0017 1.5340
14. B(C 14,C 13) 1.5107 0.003380 -0.0034 1.5073
15. B(C 15,C 14) 1.3787 -0.001275 0.0011 1.3798
16. B(C 16,C 15) 1.3881 0.000343 -0.0005 1.3876
17. B(C 17,C 16) 1.3812 0.004844 -0.0031 1.3781
18. B(C 18,C 17) 1.5020 -0.000748 0.0005 1.5024
19. B(C 19,C 18) 1.5440 0.005587 -0.0048 1.5392
20. B(C 20,C 19) 1.5048 0.005923 -0.0041 1.5007
21. B(C 21,C 20) 1.3759 0.013521 -0.0092 1.3667
22. B(C 22,C 21) 1.4265 0.013745 -0.0096 1.4169
23. B(C 23,C 22) 1.4234 0.025930 -0.0210 1.4023
24. B(C 24,C 23) 1.4267 0.023465 -0.0190 1.4077
25. B(C 25,C 24) 1.4347 0.013577 -0.0108 1.4239
26. B(C 26,C 25) 1.3847 0.012226 -0.0090 1.3757
27. B(C 27,C 26) 1.4093 -0.007831 0.0054 1.4147
28. B(C 27,C 0) 1.4846 0.009432 -0.0091 1.4755
29. B(C 28,C 27) 1.3744 0.000480 0.0008 1.3752
30. B(C 29,C 28) 1.4163 0.017249 -0.0133 1.4030
31. B(C 29,C 24) 1.4147 -0.011612 0.0090 1.4237
32. B(C 30,C 29) 1.4228 0.007904 -0.0060 1.4168
33. B(C 31,C 30) 1.4205 -0.011630 0.0100 1.4305
34. B(C 32,C 31) 1.3812 0.012781 -0.0098 1.3714
35. B(C 32,C 5) 1.4297 -0.031577 0.0249 1.4546
36. B(C 33,C 32) 1.4562 -0.001173 0.0021 1.4582
37. B(C 33,C 28) 1.4745 -0.003866 0.0030 1.4776
38. B(C 33,C 2) 1.5512 0.007047 -0.0058 1.5454
39. B(C 34,C 31) 1.4494 0.000235 0.0006 1.4500
40. B(C 35,C 34) 1.4175 -0.006954 0.0048 1.4223
41. B(C 35,C 10) 1.4106 -0.006164 0.0053 1.4159
42. B(C 35,C 6) 1.4524 -0.016089 0.0132 1.4656
43. B(C 36,C 34) 1.4175 0.000508 -0.0007 1.4169
44. B(C 37,C 36) 1.4262 0.000806 -0.0014 1.4248
45. B(C 37,C 11) 1.4035 -0.002147 0.0005 1.4040
46. B(C 38,C 37) 1.4276 -0.009790 0.0079 1.4355
47. B(C 38,C 14) 1.4077 0.004482 -0.0034 1.4043
48. B(C 39,C 38) 1.4227 -0.000499 -0.0004 1.4222
49. B(C 39,C 17) 1.4071 0.001472 -0.0010 1.4061
50. B(C 40,C 39) 1.4419 0.004976 -0.0041 1.4378
51. B(C 40,C 20) 1.4189 -0.005826 0.0046 1.4235
52. B(C 41,C 40) 1.4111 0.006237 -0.0050 1.4061
53. B(C 41,C 36) 1.4147 -0.011831 0.0090 1.4237
54. B(C 42,C 41) 1.4487 0.013999 -0.0118 1.4369
55. B(C 42,C 30) 1.4013 0.009930 -0.0071 1.3943
56. B(C 42,C 22) 1.4214 -0.009905 0.0078 1.4292
57. B(H 43,C 0) 1.0808 0.000585 -0.0002 1.0806
58. B(H 44,C 1) 1.0823 0.001694 -0.0012 1.0811
59. B(H 45,C 2) 1.1019 0.000424 -0.0002 1.1016
60. B(H 46,C 3) 1.0899 0.000926 -0.0007 1.0891
61. B(H 47,C 3) 1.0918 0.000231 -0.0002 1.0916
62. B(H 48,C 4) 1.1231 0.004886 -0.0048 1.1183
63. B(H 49,C 4) 1.0934 0.000998 -0.0008 1.0925
64. B(H 50,C 7) 1.0900 -0.000227 0.0004 1.0904
65. B(H 51,C 7) 1.0984 0.003593 -0.0028 1.0955
66. B(H 52,C 8) 1.0936 0.001179 -0.0011 1.0925
67. B(H 53,C 8) 1.0905 -0.000219 0.0002 1.0907
68. B(H 54,C 9) 1.0983 0.001706 -0.0011 1.0972
69. B(H 55,C 9) 1.0948 0.001294 -0.0010 1.0938
70. B(H 56,C 12) 1.0941 -0.000058 0.0001 1.0943
71. B(H 57,C 12) 1.0985 0.001233 -0.0011 1.0974
72. B(H 58,C 13) 1.0968 0.000753 -0.0006 1.0962
73. B(H 59,C 13) 1.0933 0.000563 -0.0004 1.0929
74. B(H 60,C 15) 1.0839 0.002339 -0.0018 1.0820
75. B(H 61,C 16) 1.0827 0.001161 -0.0009 1.0818
76. B(H 62,C 18) 1.0974 0.000914 -0.0007 1.0967
77. B(H 63,C 18) 1.0949 0.000920 -0.0008 1.0941
78. B(H 64,C 19) 1.0931 0.000467 -0.0004 1.0927
79. B(H 65,C 19) 1.0965 0.000080 0.0000 1.0965
80. B(H 66,C 21) 1.0864 0.001106 -0.0009 1.0855
81. B(H 67,C 23) 1.0863 0.000150 0.0000 1.0863
82. B(H 68,C 25) 1.0829 -0.000806 0.0006 1.0835
83. B(H 69,C 26) 1.0821 0.000778 -0.0006 1.0815
84. B(H 70,C 33) 1.1096 0.001495 -0.0013 1.1083
85. A(C 1,C 0,C 27) 120.76 -0.004671 0.39 121.15
86. A(C 27,C 0,H 43) 118.87 0.004244 -0.37 118.50
87. A(C 1,C 0,H 43) 119.87 0.000460 -0.02 119.85
88. A(C 0,C 1,C 2) 120.11 -0.005032 0.47 120.58
89. A(C 0,C 1,H 44) 120.29 0.002058 -0.19 120.10
90. A(C 2,C 1,H 44) 119.35 0.003213 -0.32 119.03
91. A(C 33,C 2,H 45) 114.53 0.000428 -0.07 114.45
92. A(C 3,C 2,C 33) 107.04 -0.006150 0.55 107.60
93. A(C 1,C 2,H 45) 104.26 -0.001403 0.16 104.42
94. A(C 1,C 2,C 33) 100.53 0.005727 -0.40 100.13
95. A(C 1,C 2,C 3) 125.10 -0.000298 -0.15 124.96
96. A(C 3,C 2,H 45) 105.79 0.001917 -0.12 105.67
97. A(C 2,C 3,C 4) 105.78 -0.005642 0.68 106.46
98. A(C 4,C 3,H 46) 110.63 0.003907 -0.50 110.13
99. A(C 2,C 3,H 47) 109.00 0.001490 -0.25 108.75
100. A(C 4,C 3,H 47) 110.22 -0.002196 0.33 110.55
101. A(C 2,C 3,H 46) 112.64 0.003357 -0.33 112.30
102. A(H 46,C 3,H 47) 108.55 -0.001065 0.11 108.65
103. A(C 3,C 4,H 48) 94.36 0.000119 0.36 94.72
104. A(C 3,C 4,H 49) 126.47 0.003655 -0.67 125.80
105. A(C 5,C 4,H 48) 106.67 0.005569 -0.70 105.98
106. A(C 3,C 4,C 5) 104.36 -0.001702 0.21 104.57
107. A(H 48,C 4,H 49) 89.07 -0.010563 1.43 90.50
108. A(C 5,C 4,H 49) 125.60 0.000675 -0.04 125.57
109. A(C 4,C 5,C 6) 148.33 0.005908 -0.94 147.39
110. A(C 4,C 5,C 32) 97.45 -0.000051 0.23 97.68
111. A(C 6,C 5,C 32) 100.13 -0.007963 1.07 101.20
112. A(C 7,C 6,C 35) 104.60 -0.005145 0.77 105.37
113. A(C 5,C 6,C 35) 112.56 0.000398 0.15 112.71
114. A(C 5,C 6,C 7) 118.78 0.003914 -0.39 118.38
115. A(C 6,C 7,H 51) 111.00 0.000788 -0.03 110.98
116. A(C 8,C 7,H 50) 111.84 0.000536 -0.19 111.65
117. A(C 6,C 7,H 50) 112.40 0.003665 -0.46 111.94
118. A(C 6,C 7,C 8) 109.58 0.001097 -0.19 109.39
119. A(H 50,C 7,H 51) 105.63 -0.001879 0.27 105.89
120. A(C 8,C 7,H 51) 106.16 -0.004787 0.70 106.86
121. A(C 7,C 8,C 9) 105.97 -0.001562 0.30 106.26
122. A(C 9,C 8,H 52) 109.60 -0.002874 0.32 109.92
123. A(C 7,C 8,H 52) 113.15 0.006006 -0.72 112.44
124. A(C 9,C 8,H 53) 109.78 0.000382 -0.06 109.72
125. A(H 52,C 8,H 53) 108.51 -0.000343 0.05 108.56
126. A(C 7,C 8,H 53) 109.79 -0.001718 0.13 109.92
127. A(C 8,C 9,H 55) 114.15 -0.002154 0.23 114.39
128. A(C 10,C 9,H 55) 111.98 0.000787 0.10 112.08
129. A(C 8,C 9,C 10) 107.77 -0.006968 0.71 108.48
130. A(C 10,C 9,H 54) 108.43 0.007924 -1.03 107.40
131. A(C 8,C 9,H 54) 109.19 0.005428 -0.59 108.60
132. A(H 54,C 9,H 55) 105.16 -0.003942 0.47 105.63
133. A(C 11,C 10,C 35) 113.79 0.005240 -0.46 113.33
134. A(C 9,C 10,C 35) 114.62 0.004775 -0.39 114.23
135. A(C 9,C 10,C 11) 113.45 -0.012340 1.40 114.85
136. A(C 10,C 11,C 37) 112.61 -0.007611 1.04 113.65
137. A(C 12,C 11,C 37) 124.73 0.007236 -0.71 124.02
138. A(C 10,C 11,C 12) 116.32 -0.002508 0.18 116.50
139. A(H 56,C 12,H 57) 104.07 -0.001880 0.24 104.31
140. A(C 13,C 12,H 57) 108.10 -0.002626 0.35 108.44
141. A(C 11,C 12,C 13) 114.42 -0.004083 0.45 114.87
142. A(C 11,C 12,H 57) 108.00 0.002968 -0.28 107.72
143. A(C 13,C 12,H 56) 112.20 0.003915 -0.51 111.69
144. A(C 11,C 12,H 56) 109.44 0.001816 -0.24 109.20
145. A(C 12,C 13,C 14) 116.07 -0.000306 -0.03 116.04
146. A(H 58,C 13,H 59) 106.67 0.000454 -0.05 106.62
147. A(C 12,C 13,H 59) 108.97 -0.002178 0.23 109.20
148. A(C 14,C 13,H 59) 110.02 0.003607 -0.42 109.60
149. A(C 14,C 13,H 58) 107.01 0.000090 0.04 107.05
150. A(C 12,C 13,H 58) 107.66 -0.001675 0.25 107.91
151. A(C 13,C 14,C 15) 116.86 -0.001319 0.12 116.98
152. A(C 15,C 14,C 38) 119.88 0.001708 -0.13 119.74
153. A(C 13,C 14,C 38) 122.93 -0.000561 0.04 122.97
154. A(C 14,C 15,C 16) 120.00 -0.002675 0.26 120.25
155. A(C 16,C 15,H 60) 119.99 0.001205 -0.11 119.88
156. A(C 14,C 15,H 60) 119.99 0.001448 -0.14 119.85
157. A(C 15,C 16,H 61) 118.77 -0.002188 0.23 119.00
158. A(C 17,C 16,H 61) 120.31 0.002290 -0.22 120.09
159. A(C 15,C 16,C 17) 120.86 -0.000177 -0.00 120.86
160. A(C 18,C 17,C 39) 120.50 -0.006276 0.63 121.13
161. A(C 16,C 17,C 39) 120.98 0.003772 -0.39 120.59
162. A(C 16,C 17,C 18) 118.52 0.002521 -0.25 118.26
163. A(C 19,C 18,H 62) 108.81 0.001316 -0.14 108.68
164. A(C 19,C 18,H 63) 110.15 0.000027 0.03 110.18
165. A(H 62,C 18,H 63) 105.27 -0.000950 0.12 105.39
166. A(C 17,C 18,H 63) 108.97 0.000144 -0.03 108.95
167. A(C 17,C 18,H 62) 106.37 -0.000325 0.02 106.39
168. A(C 17,C 18,C 19) 116.61 -0.000295 0.01 116.62
169. A(C 20,C 19,H 65) 107.35 0.000172 -0.06 107.29
170. A(C 20,C 19,H 64) 110.08 0.001130 -0.18 109.89
171. A(C 18,C 19,C 20) 117.66 0.004915 -0.48 117.17
172. A(C 18,C 19,H 64) 108.47 -0.004413 0.50 108.97
173. A(H 64,C 19,H 65) 106.32 0.001101 -0.10 106.22
174. A(C 18,C 19,H 65) 106.33 -0.003232 0.38 106.71
175. A(C 19,C 20,C 21) 120.23 0.010183 -0.97 119.26
176. A(C 21,C 20,C 40) 120.34 -0.003867 0.32 120.66
177. A(C 19,C 20,C 40) 119.43 -0.006315 0.64 120.07
178. A(C 20,C 21,C 22) 124.58 0.007850 -0.82 123.76
179. A(C 22,C 21,H 66) 117.59 -0.003405 0.34 117.93
180. A(C 20,C 21,H 66) 117.79 -0.004583 0.50 118.29
181. A(C 21,C 22,C 23) 128.88 0.020018 -2.07 126.80
182. A(C 23,C 22,C 42) 116.31 -0.013537 1.40 117.71
183. A(C 21,C 22,C 42) 114.81 -0.006484 0.68 115.49
184. A(C 22,C 23,C 24) 126.92 0.013179 -1.43 125.50
185. A(C 24,C 23,H 67) 115.97 -0.008268 0.91 116.87
186. A(C 22,C 23,H 67) 117.09 -0.005005 0.54 117.63
187. A(C 23,C 24,C 29) 114.81 -0.008499 0.94 115.75
188. A(C 23,C 24,C 25) 131.43 0.019365 -2.06 129.36
189. A(C 25,C 24,C 29) 113.76 -0.010863 1.12 114.88
190. A(C 24,C 25,C 26) 125.86 0.009813 -0.99 124.86
191. A(C 26,C 25,H 68) 115.91 -0.007758 0.84 116.75
192. A(C 24,C 25,H 68) 118.16 -0.001970 0.15 118.31
193. A(C 25,C 26,C 27) 119.90 -0.001226 0.13 120.04
194. A(C 27,C 26,H 69) 119.26 -0.003243 0.28 119.54
195. A(C 25,C 26,H 69) 120.70 0.004322 -0.39 120.31
196. A(C 26,C 27,C 28) 113.63 -0.009653 1.01 114.63
197. A(C 0,C 27,C 28) 116.25 0.009687 -0.85 115.40
198. A(C 0,C 27,C 26) 129.41 0.000035 -0.17 129.24
199. A(C 29,C 28,C 33) 120.37 -0.003372 0.28 120.65
200. A(C 27,C 28,C 33) 111.48 -0.008839 0.96 112.45
201. A(C 27,C 28,C 29) 128.14 0.012208 -1.24 126.90
202. A(C 28,C 29,C 30) 123.68 0.007635 -0.75 122.93
203. A(C 24,C 29,C 30) 118.42 -0.006744 0.69 119.11
204. A(C 24,C 29,C 28) 117.89 -0.000902 0.07 117.96
205. A(C 31,C 30,C 42) 116.40 -0.010627 1.08 117.48
206. A(C 29,C 30,C 42) 125.66 0.018181 -1.82 123.84
207. A(C 29,C 30,C 31) 117.62 -0.007952 0.81 118.43
208. A(C 32,C 31,C 34) 120.00 -0.002857 0.38 120.38
209. A(C 30,C 31,C 34) 122.46 0.003926 -0.54 121.92
210. A(C 30,C 31,C 32) 116.75 -0.001052 0.18 116.92
211. A(C 31,C 32,C 33) 128.79 0.011570 -1.27 127.52
212. A(C 5,C 32,C 33) 114.63 -0.011635 1.34 115.97
213. A(C 5,C 32,C 31) 111.82 0.000880 -0.19 111.63
214. A(C 28,C 33,C 32) 109.44 -0.008486 1.00 110.45
215. A(C 2,C 33,C 32) 119.27 0.010970 -1.19 118.08
216. A(C 2,C 33,C 28) 110.93 0.000541 -0.28 110.65
217. A(C 32,C 33,H 70) 101.73 -0.006700 0.88 102.61
218. A(C 28,C 33,H 70) 110.44 0.002515 -0.22 110.22
219. A(C 2,C 33,H 70) 104.31 0.001019 -0.12 104.19
220. A(C 35,C 34,C 36) 117.61 -0.003971 0.40 118.01
221. A(C 31,C 34,C 36) 120.30 0.009471 -0.81 119.49
222. A(C 31,C 34,C 35) 117.41 -0.007606 0.76 118.16
223. A(C 10,C 35,C 34) 114.60 -0.003107 0.49 115.09
224. A(C 6,C 35,C 34) 110.25 0.001153 -0.11 110.14
225. A(C 6,C 35,C 10) 119.21 -0.000983 0.17 119.38
226. A(C 37,C 36,C 41) 122.87 0.006555 -0.70 122.17
227. A(C 34,C 36,C 41) 117.09 -0.008550 0.92 118.01
228. A(C 34,C 36,C 37) 119.26 0.001497 -0.14 119.12
229. A(C 36,C 37,C 38) 119.14 0.003837 -0.27 118.87
230. A(C 11,C 37,C 38) 119.54 -0.003103 0.28 119.82
231. A(C 11,C 37,C 36) 119.45 -0.001371 0.10 119.55
232. A(C 37,C 38,C 39) 118.39 -0.004182 0.40 118.79
233. A(C 14,C 38,C 39) 120.46 0.002761 -0.28 120.18
234. A(C 14,C 38,C 37) 120.50 0.001166 -0.08 120.42
235. A(C 38,C 39,C 40) 120.71 -0.000834 0.03 120.74
236. A(C 17,C 39,C 40) 121.53 0.006247 -0.58 120.95
237. A(C 17,C 39,C 38) 117.30 -0.005634 0.58 117.89
238. A(C 39,C 40,C 41) 120.78 0.003300 -0.32 120.47
239. A(C 20,C 40,C 41) 117.48 -0.004716 0.50 117.99
240. A(C 20,C 40,C 39) 121.33 0.001192 -0.15 121.18
241. A(C 40,C 41,C 42) 120.92 0.008030 -0.69 120.23
242. A(C 36,C 41,C 42) 121.64 0.000697 -0.16 121.48
243. A(C 36,C 41,C 40) 117.15 -0.009111 0.91 118.06
244. A(C 30,C 42,C 41) 121.70 0.004666 -0.42 121.27
245. A(C 22,C 42,C 41) 120.87 -0.001537 0.11 120.99
246. A(C 22,C 42,C 30) 117.22 -0.003353 0.35 117.56
247. D(C 2,C 1,C 0,C 27) 15.39 0.003116 -0.59 14.80
248. D(H 44,C 1,C 0,C 27) -158.70 0.000235 -0.18 -158.88
249. D(H 44,C 1,C 0,H 43) 13.08 0.000856 -0.26 12.83
250. D(C 2,C 1,C 0,H 43) -172.82 0.003738 -0.67 -173.49
251. D(C 3,C 2,C 1,H 44) -38.40 -0.004934 0.62 -37.77
252. D(C 33,C 2,C 1,C 0) 27.78 -0.004370 0.73 28.51
253. D(C 33,C 2,C 1,H 44) -158.07 -0.001577 0.33 -157.74
254. D(H 45,C 2,C 1,H 44) 83.05 -0.003798 0.50 83.56
255. D(H 45,C 2,C 1,C 0) -91.10 -0.006591 0.90 -90.19
256. D(C 3,C 2,C 1,C 0) 147.45 -0.007727 1.02 148.48
257. D(H 46,C 3,C 2,C 33) -166.86 0.003666 -0.54 -167.41
258. D(C 4,C 3,C 2,C 33) -45.89 0.006713 -0.90 -46.79
259. D(C 4,C 3,C 2,C 1) -162.58 0.004651 -0.76 -163.35
260. D(H 47,C 3,C 2,C 33) 72.60 0.001818 -0.28 72.32
261. D(H 46,C 3,C 2,C 1) 76.45 0.001603 -0.40 76.04
262. D(H 47,C 3,C 2,H 45) -164.86 0.000097 -0.14 -165.00
263. D(C 4,C 3,C 2,H 45) 76.65 0.004993 -0.76 75.89
264. D(H 47,C 3,C 2,C 1) -44.09 -0.000245 -0.14 -44.23
265. D(H 46,C 3,C 2,H 45) -44.32 0.001945 -0.40 -44.73
266. D(H 48,C 4,C 3,C 2) -33.01 -0.006706 0.70 -32.32
267. D(C 5,C 4,C 3,C 2) 75.44 -0.001131 0.12 75.56
268. D(H 48,C 4,C 3,H 47) -150.69 -0.004160 0.46 -150.23
269. D(H 49,C 4,C 3,C 2) -125.09 0.006010 -1.30 -126.39
270. D(H 49,C 4,C 3,H 46) -2.83 0.008794 -1.56 -4.39
271. D(H 49,C 4,C 3,H 47) 117.23 0.008556 -1.54 115.70
272. D(C 5,C 4,C 3,H 46) -162.30 0.001653 -0.14 -162.44
273. D(C 5,C 4,C 3,H 47) -42.24 0.001415 -0.12 -42.36
274. D(H 48,C 4,C 3,H 46) 89.25 -0.003922 0.44 89.68
275. D(C 6,C 5,C 4,H 48) -106.41 -0.005390 0.61 -105.80
276. D(C 6,C 5,C 4,H 49) -5.24 -0.014518 1.93 -3.31
277. D(C 6,C 5,C 4,C 3) 154.47 -0.006645 0.35 154.82
278. D(C 32,C 5,C 4,H 48) 16.95 -0.016292 2.40 19.36
279. D(C 32,C 5,C 4,H 49) 118.13 -0.025419 3.71 121.84
280. D(C 32,C 5,C 4,C 3) -82.17 -0.017547 2.14 -80.03
281. D(C 35,C 6,C 5,C 4) 44.68 -0.023780 3.20 47.88
282. D(C 35,C 6,C 5,C 32) -78.05 -0.014814 1.62 -76.43
283. D(C 7,C 6,C 5,C 4) 167.33 -0.027412 4.13 171.46
284. D(C 7,C 6,C 5,C 32) 44.60 -0.018446 2.54 47.15
285. D(H 51,C 7,C 6,C 35) 59.70 -0.001421 0.26 59.96
286. D(H 50,C 7,C 6,C 5) 51.22 0.000241 -0.34 50.88
287. D(C 8,C 7,C 6,C 35) -57.24 0.003303 -0.46 -57.70
288. D(C 8,C 7,C 6,C 5) 176.23 0.004413 -1.08 175.15
289. D(H 51,C 7,C 6,C 5) -66.83 -0.000311 -0.35 -67.19
290. D(H 50,C 7,C 6,C 35) 177.76 -0.000868 0.28 178.03
291. D(H 53,C 8,C 7,H 51) -172.38 -0.000164 -0.04 -172.42
292. D(H 53,C 8,C 7,H 50) 72.90 0.004552 -0.66 72.24
293. D(H 52,C 8,C 7,H 51) 66.23 -0.002585 0.30 66.53
294. D(H 52,C 8,C 7,C 6) -173.82 -0.003819 0.57 -173.25
295. D(H 52,C 8,C 7,H 50) -48.49 0.002131 -0.32 -48.81
296. D(C 9,C 8,C 7,H 51) -53.89 -0.001489 0.11 -53.77
297. D(H 53,C 8,C 7,C 6) -52.43 -0.001398 0.22 -52.21
298. D(C 9,C 8,C 7,H 50) -168.61 0.003227 -0.50 -169.11
299. D(C 9,C 8,C 7,C 6) 66.06 -0.002723 0.38 66.44
300. D(H 55,C 9,C 8,H 53) -68.66 0.000854 -0.09 -68.76
301. D(H 55,C 9,C 8,C 7) 172.84 0.003570 -0.37 172.46
302. D(H 55,C 9,C 8,H 52) 50.42 -0.001086 0.12 50.55
303. D(H 54,C 9,C 8,H 52) -66.94 0.001510 -0.21 -67.14
304. D(H 54,C 9,C 8,H 53) 173.98 0.003450 -0.43 173.55
305. D(C 10,C 9,C 8,H 53) 56.40 -0.005026 0.71 57.11
306. D(H 54,C 9,C 8,C 7) 55.48 0.006166 -0.71 54.77
307. D(C 10,C 9,C 8,H 52) 175.48 -0.006966 0.93 176.41
308. D(C 10,C 9,C 8,C 7) -62.11 -0.002310 0.43 -61.67
309. D(C 11,C 10,C 9,C 8) -171.85 0.012957 -1.56 -173.40
310. D(C 11,C 10,C 9,H 54) 70.08 0.006063 -0.70 69.37
311. D(C 35,C 10,C 9,H 55) -178.54 0.005598 -1.07 -179.60
312. D(C 35,C 10,C 9,C 8) 55.12 0.012949 -1.92 53.19
313. D(C 11,C 10,C 9,H 55) -45.50 0.005606 -0.70 -46.20
314. D(C 35,C 10,C 9,H 54) -62.96 0.006055 -1.07 -64.03
315. D(C 37,C 11,C 10,C 35) 52.08 0.012293 -1.74 50.34
316. D(C 37,C 11,C 10,C 9) -81.35 0.012415 -2.13 -83.47
317. D(C 12,C 11,C 10,C 35) -154.47 0.008786 -1.02 -155.50
318. D(C 12,C 11,C 10,C 9) 72.10 0.008908 -1.41 70.69
319. D(H 57,C 12,C 11,C 37) 135.52 -0.005705 0.84 136.37
320. D(H 57,C 12,C 11,C 10) -14.33 0.003123 -0.59 -14.92
321. D(H 56,C 12,C 11,C 37) -111.79 -0.005463 0.85 -110.94
322. D(H 56,C 12,C 11,C 10) 98.36 0.003365 -0.58 97.78
323. D(C 13,C 12,C 11,C 37) 15.11 -0.001865 0.31 15.42
324. D(C 13,C 12,C 11,C 10) -134.75 0.006963 -1.12 -135.87
325. D(H 59,C 13,C 12,H 56) -13.93 0.001292 -0.23 -14.16
326. D(H 58,C 13,C 12,H 57) -15.08 0.001057 -0.19 -15.27
327. D(H 58,C 13,C 12,H 56) -129.26 0.002768 -0.41 -129.67
328. D(H 58,C 13,C 12,C 11) 105.28 0.000319 -0.02 105.26
329. D(H 59,C 13,C 12,C 11) -139.39 -0.001157 0.17 -139.22
330. D(C 14,C 13,C 12,H 57) -134.92 0.002390 -0.40 -135.32
331. D(C 14,C 13,C 12,H 56) 110.90 0.004101 -0.62 110.28
332. D(H 59,C 13,C 12,H 57) 100.25 -0.000420 -0.00 100.24
333. D(C 14,C 13,C 12,C 11) -14.56 0.001653 -0.23 -14.79
334. D(C 38,C 14,C 13,H 58) -110.99 0.003285 -0.45 -111.44
335. D(C 38,C 14,C 13,H 59) 133.50 0.000848 -0.19 133.30
336. D(C 15,C 14,C 13,H 58) 62.35 0.001692 -0.19 62.17
337. D(C 15,C 14,C 13,H 59) -53.16 -0.000744 0.07 -53.09
338. D(C 38,C 14,C 13,C 12) 9.20 0.001006 -0.12 9.08
339. D(C 15,C 14,C 13,C 12) -177.45 -0.000586 0.14 -177.32
340. D(H 60,C 15,C 14,C 38) 176.44 -0.000947 0.15 176.58
341. D(H 60,C 15,C 14,C 13) 2.88 0.000746 -0.12 2.76
342. D(C 16,C 15,C 14,C 38) -1.83 -0.000092 -0.00 -1.84
343. D(C 16,C 15,C 14,C 13) -175.39 0.001601 -0.27 -175.66
344. D(H 61,C 16,C 15,C 14) -178.18 -0.000414 0.08 -178.10
345. D(C 17,C 16,C 15,H 60) -173.70 0.002160 -0.34 -174.04
346. D(C 17,C 16,C 15,C 14) 4.57 0.001309 -0.19 4.38
347. D(H 61,C 16,C 15,H 60) 3.55 0.000437 -0.07 3.48
348. D(C 39,C 17,C 16,H 61) -177.99 0.000863 -0.13 -178.12
349. D(C 39,C 17,C 16,C 15) -0.78 -0.001010 0.16 -0.62
350. D(C 18,C 17,C 16,H 61) 3.22 0.000064 0.00 3.22
351. D(C 18,C 17,C 16,C 15) -179.57 -0.001809 0.29 -179.28
352. D(H 63,C 18,C 17,C 39) 137.59 0.000910 -0.15 137.44
353. D(H 62,C 18,C 17,C 39) -109.38 -0.000282 -0.01 -109.39
354. D(H 62,C 18,C 17,C 16) 69.41 0.000638 -0.15 69.27
355. D(H 63,C 18,C 17,C 16) -43.62 0.001831 -0.28 -43.90
356. D(C 19,C 18,C 17,C 39) 12.16 0.000980 -0.17 11.99
357. D(C 19,C 18,C 17,C 16) -169.05 0.001900 -0.30 -169.35
358. D(H 65,C 19,C 18,H 63) 117.10 -0.001523 0.20 117.31
359. D(H 65,C 19,C 18,C 17) -118.06 -0.001537 0.19 -117.87
360. D(H 64,C 19,C 18,H 63) 3.11 0.000881 -0.08 3.03
361. D(H 64,C 19,C 18,H 62) -111.81 0.001262 -0.16 -111.98
362. D(H 64,C 19,C 18,C 17) 127.94 0.000867 -0.09 127.85
363. D(C 20,C 19,C 18,H 63) -122.60 -0.000642 0.11 -122.50
364. D(H 65,C 19,C 18,H 62) 2.18 -0.001141 0.12 2.30
365. D(C 20,C 19,C 18,H 62) 122.48 -0.000260 0.02 122.50
366. D(C 20,C 19,C 18,C 17) 2.23 -0.000656 0.10 2.33
367. D(C 40,C 20,C 19,H 65) 104.82 -0.001392 0.20 105.02
368. D(C 40,C 20,C 19,H 64) -139.86 0.000593 -0.06 -139.91
369. D(C 40,C 20,C 19,C 18) -14.94 -0.000542 0.07 -14.86
370. D(C 21,C 20,C 19,H 65) -75.14 -0.003388 0.51 -74.63
371. D(C 21,C 20,C 19,H 64) 40.18 -0.001403 0.25 40.44
372. D(C 21,C 20,C 19,C 18) 165.10 -0.002538 0.38 165.49
373. D(C 22,C 21,C 20,C 19) -178.04 0.004502 -0.72 -178.76
374. D(H 66,C 21,C 20,C 40) 179.46 -0.001438 0.20 179.66
375. D(H 66,C 21,C 20,C 19) -0.58 0.000576 -0.11 -0.69
376. D(C 22,C 21,C 20,C 40) 2.00 0.002488 -0.40 1.59
377. D(C 42,C 22,C 21,H 66) 173.24 -0.000496 0.07 173.31
378. D(C 42,C 22,C 21,C 20) -9.29 -0.004443 0.68 -8.61
379. D(C 23,C 22,C 21,H 66) -6.85 -0.002855 0.43 -6.43
380. D(C 23,C 22,C 21,C 20) 170.62 -0.006802 1.03 171.65
381. D(H 67,C 23,C 22,C 42) -177.06 -0.001369 0.16 -176.90
382. D(H 67,C 23,C 22,C 21) 3.03 0.001014 -0.19 2.84
383. D(C 24,C 23,C 22,C 42) 4.54 0.003031 -0.52 4.02
384. D(C 24,C 23,C 22,C 21) -175.36 0.005414 -0.87 -176.23
385. D(C 29,C 24,C 23,H 67) 172.51 -0.001764 0.26 172.76
386. D(C 29,C 24,C 23,C 22) -9.08 -0.006080 0.92 -8.16
387. D(C 25,C 24,C 23,H 67) -7.30 -0.003333 0.51 -6.80
388. D(C 25,C 24,C 23,C 22) 171.11 -0.007649 1.17 172.28
389. D(H 68,C 25,C 24,C 29) -177.16 0.000985 -0.20 -177.36
390. D(H 68,C 25,C 24,C 23) 2.65 0.002545 -0.44 2.21
391. D(C 26,C 25,C 24,C 29) -0.43 0.002592 -0.43 -0.86
392. D(C 26,C 25,C 24,C 23) 179.37 0.004151 -0.68 178.70
393. D(H 69,C 26,C 25,H 68) -6.66 -0.001671 0.27 -6.38
394. D(H 69,C 26,C 25,C 24) 176.55 -0.003397 0.52 177.07
395. D(C 27,C 26,C 25,H 68) 169.07 -0.004113 0.59 169.66
396. D(C 27,C 26,C 25,C 24) -7.72 -0.005839 0.84 -6.89
397. D(C 28,C 27,C 26,H 69) -174.63 0.000030 -0.01 -174.65
398. D(C 28,C 27,C 26,C 25) 9.58 0.002114 -0.29 9.29
399. D(C 0,C 27,C 26,H 69) 15.56 -0.001270 0.17 15.73
400. D(C 0,C 27,C 26,C 25) -160.23 0.000814 -0.11 -160.34
401. D(C 28,C 27,C 0,H 43) 162.67 -0.003207 0.48 163.15
402. D(C 28,C 27,C 0,C 1) -25.46 -0.002888 0.43 -25.03
403. D(C 26,C 27,C 0,H 43) -27.74 -0.003533 0.44 -27.30
404. D(C 26,C 27,C 0,C 1) 144.12 -0.003214 0.39 144.52
405. D(C 33,C 28,C 27,C 26) 175.34 -0.000811 0.12 175.46
406. D(C 33,C 28,C 27,C 0) -13.43 -0.000428 0.01 -13.42
407. D(C 29,C 28,C 27,C 26) -4.55 0.001131 -0.23 -4.78
408. D(C 29,C 28,C 27,C 0) 166.69 0.001514 -0.35 166.34
409. D(C 30,C 29,C 28,C 33) -3.42 -0.005291 0.72 -2.71
410. D(C 30,C 29,C 28,C 27) 176.46 -0.007389 1.10 177.56
411. D(C 24,C 29,C 28,C 33) 176.82 -0.002001 0.22 177.03
412. D(C 24,C 29,C 28,C 27) -3.30 -0.004099 0.60 -2.70
413. D(C 30,C 29,C 24,C 25) -174.18 0.004204 -0.59 -174.78
414. D(C 30,C 29,C 24,C 23) 5.98 0.002858 -0.41 5.57
415. D(C 28,C 29,C 24,C 25) 5.59 0.001126 -0.15 5.45
416. D(C 28,C 29,C 24,C 23) -174.25 -0.000221 0.04 -174.21
417. D(C 42,C 30,C 29,C 28) -178.83 0.003762 -0.62 -179.45
418. D(C 42,C 30,C 29,C 24) 0.93 0.000469 -0.13 0.81
419. D(C 31,C 30,C 29,C 28) -5.58 -0.001271 0.15 -5.43
420. D(C 31,C 30,C 29,C 24) 174.18 -0.004564 0.64 174.82
421. D(C 34,C 31,C 30,C 42) 4.51 0.002490 -0.32 4.19
422. D(C 34,C 31,C 30,C 29) -169.37 0.005085 -0.75 -170.12
423. D(C 32,C 31,C 30,C 42) 174.30 0.002275 -0.16 174.14
424. D(C 32,C 31,C 30,C 29) 0.42 0.004870 -0.59 -0.17
425. D(C 33,C 32,C 31,C 34) -174.60 0.001044 -0.03 -174.63
426. D(C 33,C 32,C 31,C 30) 15.34 0.000526 -0.09 15.26
427. D(C 5,C 32,C 31,C 34) -20.76 -0.000350 0.07 -20.68
428. D(C 5,C 32,C 31,C 30) 169.19 -0.000868 0.02 169.20
429. D(C 33,C 32,C 5,C 6) -139.88 0.007962 -1.11 -140.99
430. D(C 33,C 32,C 5,C 4) 66.57 0.006060 -0.79 65.78
431. D(C 31,C 32,C 5,C 6) 62.33 0.003147 -0.55 61.78
432. D(C 31,C 32,C 5,C 4) -91.22 0.001245 -0.23 -91.45
433. D(H 70,C 33,C 32,C 5) 67.19 -0.003518 0.51 67.70
434. D(C 28,C 33,C 32,C 31) -22.72 -0.006067 0.82 -21.90
435. D(C 28,C 33,C 32,C 5) -175.97 -0.007502 1.04 -174.93
436. D(C 2,C 33,C 32,C 5) -46.75 -0.005278 0.57 -46.18
437. D(H 70,C 33,C 28,C 29) 126.57 -0.005352 0.65 127.23
438. D(H 70,C 33,C 28,C 27) -53.32 -0.003602 0.35 -52.97
439. D(C 32,C 33,C 28,C 29) 15.37 0.005849 -0.79 14.58
440. D(C 32,C 33,C 28,C 27) -164.52 0.007599 -1.09 -165.62
441. D(C 2,C 33,C 28,C 29) -118.27 -0.002283 0.20 -118.08
442. D(C 2,C 33,C 28,C 27) 61.83 -0.000533 -0.10 61.72
443. D(H 70,C 33,C 2,H 45) 163.63 0.000674 -0.09 163.54
444. D(H 70,C 33,C 2,C 3) -79.45 -0.000805 0.09 -79.36
445. D(H 70,C 33,C 2,C 1) 52.52 -0.001070 -0.03 52.49
446. D(C 32,C 33,C 2,H 45) -83.82 -0.001420 0.32 -83.49
447. D(C 32,C 33,C 2,C 3) 33.10 -0.002899 0.50 33.60
448. D(C 2,C 33,C 32,C 31) 106.49 -0.003843 0.36 106.85
449. D(C 32,C 33,C 2,C 1) 165.07 -0.003163 0.39 165.46
450. D(C 28,C 33,C 2,H 45) 44.72 -0.003162 0.39 45.11
451. D(C 28,C 33,C 2,C 3) 161.63 -0.004641 0.57 162.20
452. D(H 70,C 33,C 32,C 31) -139.57 -0.002083 0.29 -139.28
453. D(C 28,C 33,C 2,C 1) -66.39 -0.004905 0.46 -65.94
454. D(C 36,C 34,C 31,C 32) -169.00 -0.000500 -0.11 -169.11
455. D(C 36,C 34,C 31,C 30) 0.47 -0.000513 0.03 0.50
456. D(C 35,C 34,C 31,C 32) -13.81 -0.006890 0.84 -12.97
457. D(C 35,C 34,C 31,C 30) 155.66 -0.006903 0.98 156.64
458. D(C 10,C 35,C 34,C 31) -135.69 0.002923 -0.71 -136.40
459. D(C 6,C 35,C 34,C 36) 158.00 -0.003377 0.51 158.51
460. D(C 6,C 35,C 34,C 31) 2.13 -0.000595 -0.06 2.07
461. D(C 34,C 35,C 10,C 11) -51.74 -0.012202 1.73 -50.02
462. D(C 34,C 35,C 10,C 9) 81.13 -0.020447 2.98 84.12
463. D(C 6,C 35,C 10,C 11) 174.46 -0.009170 1.12 175.59
464. D(C 6,C 35,C 10,C 9) -52.66 -0.017415 2.38 -50.28
465. D(C 34,C 35,C 6,C 7) -85.06 0.007212 -1.19 -86.24
466. D(C 34,C 35,C 6,C 5) 45.25 0.008582 -0.99 44.26
467. D(C 10,C 35,C 6,C 7) 50.56 0.002557 -0.35 50.20
468. D(C 10,C 35,C 34,C 36) 20.18 0.000141 -0.14 20.04
469. D(C 10,C 35,C 6,C 5) -179.14 0.003927 -0.16 -179.29
470. D(C 41,C 36,C 34,C 35) -160.78 0.004743 -0.70 -161.48
471. D(C 41,C 36,C 34,C 31) -5.64 -0.002526 0.34 -5.29
472. D(C 37,C 36,C 34,C 35) 9.37 0.002300 -0.29 9.09
473. D(C 37,C 36,C 34,C 31) 164.52 -0.004969 0.76 165.27
474. D(C 38,C 37,C 36,C 34) -172.67 0.002783 -0.45 -173.12
475. D(C 11,C 37,C 36,C 41) 161.28 -0.004490 0.66 161.95
476. D(C 11,C 37,C 36,C 34) -8.27 -0.000308 0.03 -8.24
477. D(C 38,C 37,C 11,C 12) -8.34 0.001288 -0.19 -8.53
478. D(C 38,C 37,C 11,C 10) 142.47 -0.006124 1.00 143.47
479. D(C 36,C 37,C 11,C 12) -172.68 0.003299 -0.58 -173.26
480. D(C 38,C 37,C 36,C 41) -3.11 -0.001399 0.18 -2.94
481. D(C 36,C 37,C 11,C 10) -21.86 -0.004113 0.61 -21.26
482. D(C 39,C 38,C 37,C 36) -5.28 -0.001262 0.15 -5.13
483. D(C 39,C 38,C 37,C 11) -169.67 0.001557 -0.30 -169.97
484. D(C 14,C 38,C 37,C 36) 165.52 -0.002801 0.41 165.93
485. D(C 14,C 38,C 37,C 11) 1.14 0.000018 -0.05 1.09
486. D(C 39,C 38,C 14,C 15) -4.60 -0.001839 0.27 -4.33
487. D(C 39,C 38,C 14,C 13) 168.55 -0.003676 0.56 169.10
488. D(C 37,C 38,C 14,C 15) -175.22 0.000374 -0.06 -175.28
489. D(C 37,C 38,C 14,C 13) -2.07 -0.001463 0.23 -1.84
490. D(C 40,C 39,C 38,C 14) -164.24 0.003055 -0.47 -164.71
491. D(C 17,C 39,C 38,C 37) 178.93 -0.000002 0.03 178.96
492. D(C 17,C 39,C 38,C 14) 8.12 0.001687 -0.25 7.87
493. D(C 40,C 39,C 17,C 18) -14.40 -0.001445 0.19 -14.22
494. D(C 40,C 39,C 17,C 16) 166.83 -0.002370 0.32 167.16
495. D(C 38,C 39,C 17,C 18) 173.30 0.000520 -0.09 173.21
496. D(C 40,C 39,C 38,C 37) 6.57 0.001365 -0.19 6.38
497. D(C 38,C 39,C 17,C 16) -5.46 -0.000404 0.05 -5.42
498. D(C 41,C 40,C 20,C 21) 6.63 0.000852 -0.14 6.49
499. D(C 41,C 40,C 20,C 19) -173.33 -0.001152 0.15 -173.18
500. D(C 39,C 40,C 20,C 21) -166.17 0.002636 -0.41 -166.58
501. D(C 39,C 40,C 20,C 19) 13.87 0.000631 -0.11 13.76
502. D(C 41,C 40,C 39,C 38) 0.50 -0.000067 0.01 0.51
503. D(C 41,C 40,C 39,C 17) -171.54 0.002302 -0.32 -171.86
504. D(C 20,C 40,C 39,C 38) 173.06 -0.002487 0.35 173.41
505. D(C 20,C 40,C 39,C 17) 1.02 -0.000117 0.03 1.05
506. D(C 42,C 41,C 40,C 39) 165.33 -0.005232 0.76 166.08
507. D(C 42,C 41,C 40,C 20) -7.52 -0.003303 0.48 -7.04
508. D(C 36,C 41,C 40,C 39) -8.58 -0.001224 0.17 -8.41
509. D(C 36,C 41,C 40,C 20) 178.58 0.000705 -0.11 178.47
510. D(C 42,C 41,C 36,C 37) -163.84 0.005635 -0.83 -164.67
511. D(C 42,C 41,C 36,C 34) 5.93 0.002481 -0.32 5.61
512. D(C 40,C 41,C 36,C 37) 10.02 0.002067 -0.29 9.73
513. D(C 40,C 41,C 36,C 34) 179.79 -0.001087 0.22 180.01
514. D(C 30,C 42,C 41,C 36) -0.94 -0.000759 0.06 -0.88
515. D(C 22,C 42,C 41,C 40) -0.02 0.000949 -0.16 -0.17
516. D(C 22,C 42,C 41,C 36) 173.61 -0.003811 0.53 174.14
517. D(C 41,C 42,C 30,C 31) -4.26 -0.002048 0.29 -3.97
518. D(C 41,C 42,C 30,C 29) 169.06 -0.006895 1.03 170.10
519. D(C 22,C 42,C 30,C 31) -179.00 0.000823 -0.15 -179.16
520. D(C 22,C 42,C 30,C 29) -5.68 -0.004025 0.59 -5.09
521. D(C 41,C 42,C 22,C 23) -171.86 0.003764 -0.56 -172.42
522. D(C 41,C 42,C 22,C 21) 8.05 0.001749 -0.29 7.76
523. D(C 30,C 42,C 22,C 23) 2.93 0.001265 -0.16 2.77
524. D(C 30,C 42,C 41,C 40) -174.57 0.004001 -0.63 -175.20
525. D(C 30,C 42,C 22,C 21) -177.16 -0.000750 0.11 -177.05
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.092250 -2.832121 3.492126
C 5.756247 -1.568053 3.154137
C 6.802000 -0.461603 3.157354
C 6.802131 0.786340 2.190171
C 8.245264 1.398404 2.254537
C 9.094763 0.456822 1.436546
C 10.244903 0.281573 0.661049
C 10.646196 -1.201838 0.217872
C 11.865140 -1.141039 -0.719681
C 13.026595 -0.637127 0.123478
C 12.687761 0.748736 0.626379
C 13.752020 1.419742 1.318058
C 14.904504 1.874508 0.486186
C 16.286829 1.591707 1.088145
C 16.309457 1.224871 2.549929
C 17.547006 1.022430 3.125571
C 17.644195 0.595062 4.442135
C 16.516025 0.279782 5.168112
C 16.687752 -0.161106 6.594137
C 15.444637 -0.743255 7.290468
C 14.194425 -0.867092 6.469685
C 13.165779 -1.639408 6.931616
C 11.955342 -1.843573 6.224021
C 10.931760 -2.743957 6.552817
C 9.773762 -2.978924 5.787912
C 8.763631 -3.967805 5.958805
C 7.649285 -4.098932 5.162932
C 7.366957 -3.127171 4.174331
C 8.372429 -2.212200 3.966660
C 9.571468 -2.100031 4.686291
C 10.575939 -1.153579 4.365935
C 10.409222 -0.355302 3.190757
C 9.276250 -0.570965 2.449129
C 8.072696 -1.287827 2.853782
C 11.474501 0.482060 2.674372
C 11.443730 0.834826 1.296693
C 12.724594 0.509335 3.340510
C 13.852973 1.068157 2.673780
C 15.145362 0.959519 3.289208
C 15.238637 0.397208 4.592277
C 14.085152 -0.179225 5.228106
C 12.845200 -0.206054 4.565737
C 11.779215 -1.033354 5.059772
H 5.368715 -3.627645 3.385205
H 4.721151 -1.311027 2.977256
H 6.759676 -0.047615 4.177343
H 6.065172 1.534343 2.479329
H 6.574760 0.445011 1.178534
H 8.416849 1.117056 3.323231
H 8.487685 2.439734 2.479271
H 9.810343 -1.729980 -0.241860
H 10.941424 -1.804102 1.084076
H 12.111298 -2.115630 -1.147690
H 11.671956 -0.442749 -1.534936
H 13.130942 -1.287898 1.000657
H 13.996445 -0.665435 -0.381479
H 14.778050 2.934307 0.244892
H 14.837218 1.365597 -0.483696
H 16.728302 0.751910 0.539129
H 16.936602 2.453488 0.916430
H 18.444398 1.173161 2.540106
H 18.624585 0.472752 4.882847
H 17.022317 0.721325 7.152780
H 17.518224 -0.871368 6.648766
H 15.702123 -1.712424 7.724565
H 15.216475 -0.080946 8.134026
H 13.292688 -2.151475 7.880295
H 11.043327 -3.322412 7.465503
H 8.839485 -4.638789 6.806095
H 6.951356 -4.907983 5.329975
H 7.813137 -1.860260 1.940917
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.512685 -5.351932 6.599161
1 C 6.0000 0 12.011 10.877730 -2.963191 5.960456
2 C 6.0000 0 12.011 12.853917 -0.872304 5.966534
3 C 6.0000 0 12.011 12.854164 1.485966 4.138824
4 C 6.0000 0 12.011 15.581291 2.642600 4.260457
5 C 6.0000 0 12.011 17.186611 0.863269 2.714679
6 C 6.0000 0 12.011 19.360061 0.532096 1.249201
7 C 6.0000 0 12.011 20.118395 -2.271145 0.411718
8 C 6.0000 0 12.011 22.421866 -2.156251 -1.360000
9 C 6.0000 0 12.011 24.616697 -1.203995 0.233340
10 C 6.0000 0 12.011 23.976393 1.414906 1.183684
11 C 6.0000 0 12.011 25.987551 2.682924 2.490768
12 C 6.0000 0 12.011 28.165432 3.542307 0.918757
13 C 6.0000 0 12.011 30.777646 3.007890 2.056296
14 C 6.0000 0 12.011 30.820408 2.314671 4.818668
15 C 6.0000 0 12.011 33.159036 1.932113 5.906473
16 C 6.0000 0 12.011 33.342697 1.124505 8.394418
17 C 6.0000 0 12.011 31.210765 0.528710 9.766317
18 C 6.0000 0 12.011 31.535282 -0.304445 12.461114
19 C 6.0000 0 12.011 29.186134 -1.404549 13.776988
20 C 6.0000 0 12.011 26.823576 -1.638566 12.225933
21 C 6.0000 0 12.011 24.879718 -3.098033 13.098855
22 C 6.0000 0 12.011 22.592322 -3.483848 11.761695
23 C 6.0000 0 12.011 20.658032 -5.185327 12.383030
24 C 6.0000 0 12.011 18.469734 -5.629350 10.937568
25 C 6.0000 0 12.011 16.560863 -7.498065 11.260510
26 C 6.0000 0 12.011 14.455054 -7.745860 9.756528
27 C 6.0000 0 12.011 13.921532 -5.909498 7.888342
28 C 6.0000 0 12.011 15.821598 -4.180453 7.495900
29 C 6.0000 0 12.011 18.087453 -3.968483 8.855806
30 C 6.0000 0 12.011 19.985629 -2.179949 8.250421
31 C 6.0000 0 12.011 19.670578 -0.671424 6.029657
32 C 6.0000 0 12.011 17.529573 -1.078968 4.628183
33 C 6.0000 0 12.011 15.255184 -2.433641 5.392867
34 C 6.0000 0 12.011 21.683665 0.910961 5.053831
35 C 6.0000 0 12.011 21.625515 1.577592 2.450395
36 C 6.0000 0 12.011 24.045997 0.962503 6.312649
37 C 6.0000 0 12.011 26.178325 2.018525 5.052712
38 C 6.0000 0 12.011 28.620587 1.813228 6.215701
39 C 6.0000 0 12.011 28.796850 0.750615 8.678146
40 C 6.0000 0 12.011 26.617081 -0.338685 9.879688
41 C 6.0000 0 12.011 24.273911 -0.389386 8.627992
42 C 6.0000 0 12.011 22.259490 -1.952756 9.561584
43 H 1.0000 0 1.008 10.145401 -6.855255 6.397110
44 H 1.0000 0 1.008 8.921682 -2.477481 5.626199
45 H 1.0000 0 1.008 12.773936 -0.089980 7.894035
46 H 1.0000 0 1.008 11.461514 2.899488 4.685252
47 H 1.0000 0 1.008 12.424496 0.840949 2.227107
48 H 1.0000 0 1.008 15.905540 2.110930 6.279996
49 H 1.0000 0 1.008 16.039401 4.610430 4.685143
50 H 1.0000 0 1.008 18.538862 -3.269189 -0.457050
51 H 1.0000 0 1.008 20.676295 -3.409259 2.048607
52 H 1.0000 0 1.008 22.887035 -3.997961 -2.168819
53 H 1.0000 0 1.008 22.056800 -0.836674 -2.900608
54 H 1.0000 0 1.008 24.813883 -2.433774 1.890967
55 H 1.0000 0 1.008 26.449448 -1.257489 -0.720890
56 H 1.0000 0 1.008 27.926468 5.545037 0.462779
57 H 1.0000 0 1.008 28.038280 2.580604 -0.914054
58 H 1.0000 0 1.008 31.611909 1.420905 1.018806
59 H 1.0000 0 1.008 32.005540 4.636420 1.731801
60 H 1.0000 0 1.008 34.854861 2.216953 4.800104
61 H 1.0000 0 1.008 35.195365 0.893372 9.227244
62 H 1.0000 0 1.008 32.167516 1.363108 13.516795
63 H 1.0000 0 1.008 33.104646 -1.646646 12.564346
64 H 1.0000 0 1.008 29.672712 -3.236013 14.597312
65 H 1.0000 0 1.008 28.754971 -0.152965 15.371082
66 H 1.0000 0 1.008 25.119540 -4.065698 14.891599
67 H 1.0000 0 1.008 20.868863 -6.278448 14.107757
68 H 1.0000 0 1.008 16.704205 -8.766041 12.861655
69 H 1.0000 0 1.008 13.136159 -9.274743 10.072193
70 H 1.0000 0 1.008 14.764689 -3.515382 3.667801
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:12.609
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.55543538343258
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.0750209 -0.108075E+03 0.264E-01 0.75 0.0 T
2 -108.0734036 0.161729E-02 0.222E-01 0.74 1.0 T
3 -108.0702701 0.313356E-02 0.269E-01 0.74 1.0 T
4 -108.0735115 -0.324139E-02 0.151E-01 0.76 1.0 T
5 -108.0754881 -0.197665E-02 0.214E-02 0.74 1.0 T
6 -108.0755267 -0.385670E-04 0.530E-03 0.74 2.2 T
7 -108.0755274 -0.709601E-06 0.321E-03 0.74 3.7 T
8 -108.0755275 -0.673391E-07 0.188E-03 0.74 6.3 T
9 -108.0755276 -0.153151E-06 0.952E-04 0.74 12.5 T
10 -108.0755277 -0.836465E-07 0.301E-04 0.74 39.4 T
*** convergence criteria satisfied after 10 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6602228 -17.9656
... ... ... ...
94 2.0000 -0.3831753 -10.4267
95 2.0000 -0.3819002 -10.3920
96 2.0000 -0.3650817 -9.9344
97 2.0000 -0.3584319 -9.7534
98 2.0000 -0.3428159 -9.3285
99 2.0000 -0.3245921 -8.8326
100 2.0000 -0.3160735 -8.6008 (HOMO)
101 0.0000 -0.2888676 -7.8605 (LUMO)
102 -0.2794144 -7.6033
103 -0.2569760 -6.9927
104 -0.2435781 -6.6281
105 -0.2408483 -6.5538
... ... ...
200 0.7350749 20.0024
-------------------------------------------------------------
HL-Gap 0.0272059 Eh 0.7403 eV
Fermi-level -0.3024705 Eh -8.2306 eV
SCC (total) 0 d, 0 h, 0 min, 0.165 sec
SCC setup ... 0 min, 0.001 sec ( 0.382%)
Dispersion ... 0 min, 0.002 sec ( 0.971%)
classical contributions ... 0 min, 0.000 sec ( 0.219%)
integral evaluation ... 0 min, 0.021 sec ( 12.833%)
iterations ... 0 min, 0.065 sec ( 39.403%)
molecular gradient ... 0 min, 0.075 sec ( 45.673%)
printout ... 0 min, 0.001 sec ( 0.512%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.218813609078 Eh ::
:: gradient norm 0.101193669060 Eh/a0 ::
:: HOMO-LUMO gap 0.740310087764 eV ::
::.................................................::
:: SCC energy -108.075527696255 Eh ::
:: -> isotropic ES 0.006395534466 Eh ::
:: -> anisotropic ES 0.012748174546 Eh ::
:: -> anisotropic XC 0.049797091277 Eh ::
:: -> dispersion -0.116101825675 Eh ::
:: repulsion energy 1.854945609724 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000098 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.218813609078 Eh |
| GRADIENT NORM 0.101193669060 Eh/α |
| HOMO-LUMO GAP 0.740310087764 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:12.806
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.196 sec
* cpu-time: 0 d, 0 h, 0 min, 0.196 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.166 sec
* cpu-time: 0 d, 0 h, 0 min, 0.165 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.218813609080
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.218813609 Eh
Current gradient norm .... 0.101193669 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 .... 0.791448958
Lowest eigenvalues of augmented Hessian:
-0.072636063 0.007886994 0.009713391 0.012000354 0.012457016
Length of the computed step .... 0.772299031
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.072636
iter: 1 x= -0.119959 g= 10.701956 f(x)= 0.506446
iter: 2 x= -0.177607 g= 3.613666 f(x)= 0.208320
iter: 3 x= -0.229884 g= 1.442935 f(x)= 0.075433
iter: 4 x= -0.256072 g= 0.768596 f(x)= 0.020128
iter: 5 x= -0.260355 g= 0.587460 f(x)= 0.002516
iter: 6 x= -0.260447 g= 0.563531 f(x)= 0.000052
iter: 7 x= -0.260447 g= 0.563033 f(x)= 0.000000
iter: 8 x= -0.260447 g= 0.563033 f(x)= 0.000000
The output lambda is .... -0.260447 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0887512832 RMS(Int)= 0.3869073559
Iter 1: RMS(Cart)= 0.0019211945 RMS(Int)= 0.0006224217
Iter 2: RMS(Cart)= 0.0000936857 RMS(Int)= 0.0000285845
Iter 3: RMS(Cart)= 0.0000052446 RMS(Int)= 0.0000019300
Iter 4: RMS(Cart)= 0.0000002998 RMS(Int)= 0.0000001323
Iter 5: RMS(Cart)= 0.0000000193 RMS(Int)= 0.0000000081
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0362505557 0.0000050000 NO
RMS gradient 0.0044533429 0.0001000000 NO
MAX gradient 0.0263114068 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0818851009 0.0040000000 NO
........................................................
Max(Bonds) 0.0357 Max(Angles) 1.66
Max(Dihed) 4.69 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) 1.3509 0.001486 -0.0022 1.3487
2. B(C 2,C 1) 1.5224 -0.000225 -0.0001 1.5224
3. B(C 3,C 2) 1.5789 0.003858 -0.0078 1.5710
4. B(C 4,C 3) 1.5689 -0.001433 0.0013 1.5702
5. B(C 5,C 4) 1.5091 0.008475 -0.0096 1.4995
6. B(C 6,C 5) 1.3982 0.002094 -0.0022 1.3959
7. B(C 7,C 6) 1.5994 0.026311 -0.0357 1.5636
8. B(C 8,C 7) 1.5390 0.000264 -0.0007 1.5383
9. B(C 9,C 8) 1.5211 -0.000799 0.0007 1.5218
10. B(C 10,C 9) 1.5127 0.006702 -0.0067 1.5060
11. B(C 11,C 10) 1.4357 -0.001808 0.0022 1.4379
12. B(C 12,C 11) 1.4923 -0.000825 0.0010 1.4933
13. B(C 13,C 12) 1.5340 -0.000437 0.0000 1.5340
14. B(C 14,C 13) 1.5073 0.002236 -0.0025 1.5048
15. B(C 15,C 14) 1.3798 -0.000798 0.0008 1.3806
16. B(C 16,C 15) 1.3876 0.000701 -0.0007 1.3869
17. B(C 17,C 16) 1.3781 0.001038 -0.0007 1.3774
18. B(C 18,C 17) 1.5025 -0.000064 -0.0000 1.5024
19. B(C 19,C 18) 1.5392 0.002938 -0.0030 1.5361
20. B(C 20,C 19) 1.5007 0.001991 -0.0014 1.4992
21. B(C 21,C 20) 1.3667 0.004106 -0.0032 1.3635
22. B(C 22,C 21) 1.4169 0.004370 -0.0031 1.4137
23. B(C 23,C 22) 1.4023 0.009715 -0.0084 1.3939
24. B(C 24,C 23) 1.4076 0.008975 -0.0079 1.3996
25. B(C 25,C 24) 1.4239 0.005189 -0.0049 1.4190
26. B(C 26,C 25) 1.3756 0.004032 -0.0038 1.3719
27. B(C 27,C 26) 1.4147 -0.001472 0.0014 1.4161
28. B(C 27,C 0) 1.4756 0.005224 -0.0062 1.4694
29. B(C 28,C 27) 1.3752 -0.000950 0.0018 1.3771
30. B(C 29,C 28) 1.4029 0.006470 -0.0055 1.3974
31. B(C 29,C 24) 1.4237 -0.003839 0.0042 1.4279
32. B(C 30,C 29) 1.4168 0.002464 -0.0019 1.4149
33. B(C 31,C 30) 1.4304 -0.005906 0.0066 1.4370
34. B(C 32,C 31) 1.3712 0.005358 -0.0042 1.3669
35. B(C 32,C 5) 1.4542 -0.015231 0.0161 1.4703
36. B(C 33,C 32) 1.4581 -0.000507 0.0017 1.4599
37. B(C 33,C 28) 1.4774 -0.000549 0.0009 1.4783
38. B(C 33,C 2) 1.5458 0.002571 -0.0020 1.5438
39. B(C 34,C 31) 1.4501 -0.001709 0.0026 1.4526
40. B(C 35,C 34) 1.4225 -0.001827 0.0018 1.4242
41. B(C 35,C 10) 1.4157 -0.002867 0.0033 1.4191
42. B(C 35,C 6) 1.4654 -0.009205 0.0089 1.4743
43. B(C 36,C 34) 1.4168 0.000828 -0.0010 1.4158
44. B(C 37,C 36) 1.4248 0.000688 -0.0012 1.4236
45. B(C 37,C 11) 1.4042 0.000797 -0.0014 1.4028
46. B(C 38,C 37) 1.4356 -0.005176 0.0051 1.4406
47. B(C 38,C 14) 1.4043 0.001806 -0.0017 1.4026
48. B(C 39,C 38) 1.4223 0.001105 -0.0016 1.4207
49. B(C 39,C 17) 1.4061 0.000646 -0.0006 1.4055
50. B(C 40,C 39) 1.4377 0.001786 -0.0017 1.4360
51. B(C 40,C 20) 1.4236 -0.002013 0.0019 1.4255
52. B(C 41,C 40) 1.4060 0.003131 -0.0030 1.4030
53. B(C 41,C 36) 1.4239 -0.005468 0.0052 1.4291
54. B(C 42,C 41) 1.4369 0.006257 -0.0064 1.4306
55. B(C 42,C 30) 1.3942 0.003114 -0.0020 1.3921
56. B(C 42,C 22) 1.4293 -0.003413 0.0035 1.4328
57. B(H 43,C 0) 1.0806 -0.000031 0.0002 1.0809
58. B(H 44,C 1) 1.0811 0.000623 -0.0005 1.0806
59. B(H 45,C 2) 1.1016 0.000068 0.0000 1.1016
60. B(H 46,C 3) 1.0891 0.000308 -0.0002 1.0889
61. B(H 47,C 3) 1.0916 0.000084 -0.0001 1.0915
62. B(H 48,C 4) 1.1183 0.003101 -0.0036 1.1147
63. B(H 49,C 4) 1.0925 0.000584 -0.0006 1.0919
64. B(H 50,C 7) 1.0904 -0.000505 0.0007 1.0911
65. B(H 51,C 7) 1.0955 0.001226 -0.0009 1.0946
66. B(H 52,C 8) 1.0925 0.000621 -0.0007 1.0919
67. B(H 53,C 8) 1.0907 -0.000098 0.0001 1.0908
68. B(H 54,C 9) 1.0972 0.000533 -0.0003 1.0969
69. B(H 55,C 9) 1.0938 0.000703 -0.0007 1.0931
70. B(H 56,C 12) 1.0943 -0.000182 0.0003 1.0945
71. B(H 57,C 12) 1.0974 0.000815 -0.0009 1.0964
72. B(H 58,C 13) 1.0962 0.000360 -0.0004 1.0958
73. B(H 59,C 13) 1.0929 0.000217 -0.0002 1.0927
74. B(H 60,C 15) 1.0820 0.001033 -0.0010 1.0811
75. B(H 61,C 16) 1.0818 0.000509 -0.0005 1.0814
76. B(H 62,C 18) 1.0967 0.000428 -0.0004 1.0963
77. B(H 63,C 18) 1.0941 0.000463 -0.0005 1.0937
78. B(H 64,C 19) 1.0927 0.000241 -0.0002 1.0925
79. B(H 65,C 19) 1.0965 -0.000001 0.0000 1.0965
80. B(H 66,C 21) 1.0855 0.000885 -0.0011 1.0844
81. B(H 67,C 23) 1.0863 0.000441 -0.0006 1.0857
82. B(H 68,C 25) 1.0835 -0.000084 -0.0001 1.0834
83. B(H 69,C 26) 1.0815 0.000314 -0.0003 1.0812
84. B(H 70,C 33) 1.1083 0.000846 -0.0009 1.1074
85. A(C 1,C 0,C 27) 121.17 -0.002246 0.22 121.39
86. A(C 27,C 0,H 43) 118.49 0.002112 -0.22 118.27
87. A(C 1,C 0,H 43) 119.84 0.000145 -0.00 119.84
88. A(C 0,C 1,C 2) 120.57 -0.002746 0.30 120.87
89. A(C 0,C 1,H 44) 120.10 0.000962 -0.09 120.01
90. A(C 2,C 1,H 44) 119.03 0.002003 -0.24 118.79
91. A(C 33,C 2,H 45) 114.47 0.000566 -0.12 114.36
92. A(C 3,C 2,C 33) 107.58 -0.003503 0.40 107.99
93. A(C 1,C 2,H 45) 104.40 -0.000960 0.15 104.55
94. A(C 1,C 2,C 33) 100.12 0.002383 -0.11 100.01
95. A(C 1,C 2,C 3) 124.97 0.001086 -0.37 124.61
96. A(C 3,C 2,H 45) 105.67 0.000618 0.01 105.69
97. A(C 2,C 3,C 4) 106.46 -0.003874 0.61 107.07
98. A(C 4,C 3,H 46) 110.10 0.003437 -0.54 109.55
99. A(C 2,C 3,H 47) 108.70 0.001817 -0.32 108.38
100. A(C 4,C 3,H 47) 110.59 -0.002404 0.38 110.97
101. A(C 2,C 3,H 46) 112.34 0.001569 -0.19 112.16
102. A(H 46,C 3,H 47) 108.65 -0.000654 0.07 108.73
103. A(C 3,C 4,H 48) 94.71 -0.002129 0.72 95.43
104. A(C 3,C 4,H 49) 125.76 0.005220 -0.98 124.78
105. A(C 5,C 4,H 48) 105.94 0.004684 -0.65 105.29
106. A(C 3,C 4,C 5) 104.60 -0.001659 0.24 104.84
107. A(H 48,C 4,H 49) 90.53 -0.008926 1.56 92.08
108. A(C 5,C 4,H 49) 125.54 -0.000284 0.03 125.57
109. A(C 4,C 5,C 6) 147.34 0.006982 -1.23 146.11
110. A(C 4,C 5,C 32) 97.69 -0.001327 0.45 98.14
111. A(C 6,C 5,C 32) 101.24 -0.007483 1.21 102.45
112. A(C 7,C 6,C 35) 105.37 -0.004586 0.81 106.18
113. A(C 5,C 6,C 35) 112.65 -0.000741 0.28 112.92
114. A(C 5,C 6,C 7) 118.45 0.002392 -0.19 118.26
115. A(C 6,C 7,H 51) 111.00 -0.000037 0.11 111.11
116. A(C 8,C 7,H 50) 111.68 0.001305 -0.31 111.37
117. A(C 6,C 7,H 50) 111.95 0.002231 -0.36 111.59
118. A(C 6,C 7,C 8) 109.32 0.001946 -0.38 108.95
119. A(H 50,C 7,H 51) 105.88 -0.001413 0.26 106.14
120. A(C 8,C 7,H 51) 106.85 -0.004466 0.78 107.63
121. A(C 7,C 8,C 9) 106.27 -0.001869 0.39 106.66
122. A(C 9,C 8,H 52) 109.92 -0.002013 0.27 110.19
123. A(C 7,C 8,H 52) 112.45 0.004332 -0.63 111.82
124. A(C 9,C 8,H 53) 109.72 0.000406 -0.06 109.66
125. A(H 52,C 8,H 53) 108.55 -0.000347 0.05 108.60
126. A(C 7,C 8,H 53) 109.90 -0.000574 0.00 109.90
127. A(C 8,C 9,H 55) 114.37 -0.000860 0.10 114.46
128. A(C 10,C 9,H 55) 112.07 -0.000652 0.25 112.32
129. A(C 8,C 9,C 10) 108.47 -0.004723 0.67 109.14
130. A(C 10,C 9,H 54) 107.39 0.006491 -1.06 106.33
131. A(C 8,C 9,H 54) 108.62 0.003645 -0.52 108.10
132. A(H 54,C 9,H 55) 105.63 -0.003017 0.44 106.07
133. A(C 11,C 10,C 35) 113.26 0.003530 -0.31 112.94
134. A(C 9,C 10,C 35) 114.20 0.002443 -0.15 114.05
135. A(C 9,C 10,C 11) 114.98 -0.009685 1.38 116.36
136. A(C 10,C 11,C 37) 113.67 -0.007322 1.16 114.83
137. A(C 12,C 11,C 37) 123.98 0.004691 -0.55 123.43
138. A(C 10,C 11,C 12) 116.51 -0.000355 0.06 116.57
139. A(H 56,C 12,H 57) 104.31 -0.001620 0.25 104.56
140. A(C 13,C 12,H 57) 108.46 -0.002107 0.36 108.82
141. A(C 11,C 12,C 13) 114.90 -0.003379 0.42 115.31
142. A(C 11,C 12,H 57) 107.70 0.002020 -0.20 107.50
143. A(C 13,C 12,H 56) 111.67 0.003524 -0.54 111.13
144. A(C 11,C 12,H 56) 109.20 0.001619 -0.28 108.92
145. A(C 12,C 13,C 14) 116.04 0.000611 -0.12 115.92
146. A(H 58,C 13,H 59) 106.62 0.000436 -0.05 106.56
147. A(C 12,C 13,H 59) 109.19 -0.001565 0.18 109.38
148. A(C 14,C 13,H 59) 109.59 0.002564 -0.39 109.21
149. A(C 14,C 13,H 58) 107.05 -0.000415 0.10 107.15
150. A(C 12,C 13,H 58) 107.92 -0.001683 0.30 108.21
151. A(C 13,C 14,C 15) 116.99 -0.000712 0.09 117.08
152. A(C 15,C 14,C 38) 119.74 0.000682 -0.07 119.67
153. A(C 13,C 14,C 38) 122.96 -0.000129 0.02 122.98
154. A(C 14,C 15,C 16) 120.25 -0.001648 0.20 120.45
155. A(C 16,C 15,H 60) 119.88 0.000676 -0.08 119.80
156. A(C 14,C 15,H 60) 119.85 0.000950 -0.12 119.73
157. A(C 15,C 16,H 61) 119.00 -0.001647 0.21 119.21
158. A(C 17,C 16,H 61) 120.09 0.001360 -0.17 119.93
159. A(C 15,C 16,C 17) 120.86 0.000226 -0.03 120.83
160. A(C 18,C 17,C 39) 121.13 -0.004151 0.51 121.65
161. A(C 16,C 17,C 39) 120.59 0.002586 -0.32 120.27
162. A(C 16,C 17,C 18) 118.27 0.001581 -0.19 118.07
163. A(C 19,C 18,H 62) 108.68 0.000779 -0.10 108.58
164. A(C 19,C 18,H 63) 110.18 -0.000316 0.06 110.24
165. A(H 62,C 18,H 63) 105.39 -0.000708 0.12 105.51
166. A(C 17,C 18,H 63) 108.94 0.000207 -0.04 108.90
167. A(C 17,C 18,H 62) 106.39 -0.000217 0.01 106.41
168. A(C 17,C 18,C 19) 116.62 0.000169 -0.04 116.58
169. A(C 20,C 19,H 65) 107.29 0.000468 -0.11 107.19
170. A(C 20,C 19,H 64) 109.90 0.001234 -0.22 109.68
171. A(C 18,C 19,C 20) 117.17 0.003009 -0.36 116.81
172. A(C 18,C 19,H 64) 108.96 -0.003152 0.43 109.39
173. A(H 64,C 19,H 65) 106.21 0.000723 -0.08 106.13
174. A(C 18,C 19,H 65) 106.72 -0.002475 0.36 107.08
175. A(C 19,C 20,C 21) 119.26 0.005670 -0.66 118.60
176. A(C 21,C 20,C 40) 120.67 -0.001508 0.14 120.81
177. A(C 19,C 20,C 40) 120.07 -0.004154 0.52 120.59
178. A(C 20,C 21,C 22) 123.75 0.005124 -0.62 123.13
179. A(C 22,C 21,H 66) 117.93 -0.001926 0.22 118.15
180. A(C 20,C 21,H 66) 118.29 -0.003294 0.43 118.72
181. A(C 21,C 22,C 23) 126.80 0.012797 -1.62 125.18
182. A(C 23,C 22,C 42) 117.71 -0.008572 1.06 118.77
183. A(C 21,C 22,C 42) 115.49 -0.004219 0.56 116.05
184. A(C 22,C 23,C 24) 125.47 0.009834 -1.28 124.19
185. A(C 24,C 23,H 67) 116.88 -0.006186 0.82 117.70
186. A(C 22,C 23,H 67) 117.64 -0.003699 0.48 118.12
187. A(C 23,C 24,C 29) 115.74 -0.005496 0.74 116.48
188. A(C 23,C 24,C 25) 129.37 0.012711 -1.66 127.71
189. A(C 25,C 24,C 29) 114.88 -0.007207 0.92 115.81
190. A(C 24,C 25,C 26) 124.85 0.006492 -0.80 124.05
191. A(C 26,C 25,H 68) 116.75 -0.005736 0.74 117.49
192. A(C 24,C 25,H 68) 118.31 -0.000686 0.04 118.36
193. A(C 25,C 26,C 27) 120.03 -0.000550 0.08 120.12
194. A(C 27,C 26,H 69) 119.54 -0.001680 0.18 119.72
195. A(C 25,C 26,H 69) 120.31 0.002112 -0.24 120.07
196. A(C 26,C 27,C 28) 114.62 -0.006561 0.85 115.47
197. A(C 0,C 27,C 28) 115.39 0.005251 -0.52 114.87
198. A(C 0,C 27,C 26) 129.26 0.001400 -0.35 128.91
199. A(C 29,C 28,C 33) 120.65 -0.001483 0.14 120.79
200. A(C 27,C 28,C 33) 112.44 -0.005936 0.81 113.24
201. A(C 27,C 28,C 29) 126.91 0.007424 -0.95 125.97
202. A(C 28,C 29,C 30) 122.91 0.004968 -0.59 122.32
203. A(C 24,C 29,C 30) 119.12 -0.004874 0.61 119.73
204. A(C 24,C 29,C 28) 117.97 -0.000085 -0.01 117.95
205. A(C 31,C 30,C 42) 117.47 -0.006637 0.83 118.30
206. A(C 29,C 30,C 42) 123.85 0.010784 -1.31 122.53
207. A(C 29,C 30,C 31) 118.42 -0.004494 0.57 118.99
208. A(C 32,C 31,C 34) 120.35 -0.002476 0.37 120.72
209. A(C 30,C 31,C 34) 121.95 0.003490 -0.54 121.41
210. A(C 30,C 31,C 32) 116.93 -0.001159 0.22 117.15
211. A(C 31,C 32,C 33) 127.53 0.007255 -1.01 126.52
212. A(C 5,C 32,C 33) 115.96 -0.008494 1.19 117.15
213. A(C 5,C 32,C 31) 111.63 0.001958 -0.32 111.31
214. A(C 28,C 33,C 32) 110.44 -0.006409 0.93 111.37
215. A(C 2,C 33,C 32) 118.05 0.007846 -1.07 116.98
216. A(C 2,C 33,C 28) 110.69 0.001581 -0.43 110.25
217. A(C 32,C 33,H 70) 102.63 -0.005556 0.93 103.56
218. A(C 28,C 33,H 70) 110.17 0.001739 -0.18 109.99
219. A(C 2,C 33,H 70) 104.20 0.000602 -0.10 104.10
220. A(C 35,C 34,C 36) 118.01 -0.002036 0.27 118.29
221. A(C 31,C 34,C 36) 119.47 0.004846 -0.48 118.98
222. A(C 31,C 34,C 35) 118.18 -0.004879 0.63 118.81
223. A(C 10,C 35,C 34) 115.12 -0.003557 0.63 115.74
224. A(C 6,C 35,C 34) 110.13 0.000753 -0.05 110.08
225. A(C 6,C 35,C 10) 119.38 -0.000695 0.20 119.57
226. A(C 37,C 36,C 41) 122.18 0.004687 -0.60 121.58
227. A(C 34,C 36,C 41) 118.01 -0.006367 0.81 118.83
228. A(C 34,C 36,C 37) 119.10 0.001217 -0.11 118.99
229. A(C 36,C 37,C 38) 118.86 0.001205 -0.06 118.80
230. A(C 11,C 37,C 38) 119.84 -0.001842 0.19 120.03
231. A(C 11,C 37,C 36) 119.54 0.000025 0.01 119.55
232. A(C 37,C 38,C 39) 118.80 -0.002568 0.30 119.10
233. A(C 14,C 38,C 39) 120.18 0.001945 -0.23 119.94
234. A(C 14,C 38,C 37) 120.42 0.000381 -0.02 120.40
235. A(C 38,C 39,C 40) 120.74 0.000176 -0.06 120.68
236. A(C 17,C 39,C 40) 120.95 0.003623 -0.40 120.55
237. A(C 17,C 39,C 38) 117.89 -0.003984 0.50 118.39
238. A(C 39,C 40,C 41) 120.45 0.002012 -0.23 120.22
239. A(C 20,C 40,C 41) 117.99 -0.003274 0.42 118.42
240. A(C 20,C 40,C 39) 121.19 0.001079 -0.16 121.03
241. A(C 40,C 41,C 42) 120.21 0.003772 -0.36 119.85
242. A(C 36,C 41,C 42) 121.48 0.001727 -0.27 121.21
243. A(C 36,C 41,C 40) 118.06 -0.005809 0.71 118.77
244. A(C 30,C 42,C 41) 121.25 0.002647 -0.28 120.97
245. A(C 22,C 42,C 41) 121.00 -0.000510 -0.00 120.99
246. A(C 22,C 42,C 30) 117.57 -0.002324 0.33 117.90
247. D(C 2,C 1,C 0,C 27) 14.76 0.003790 -0.83 13.93
248. D(H 44,C 1,C 0,C 27) -158.92 0.001335 -0.37 -159.29
249. D(H 44,C 1,C 0,H 43) 12.82 0.001595 -0.42 12.40
250. D(C 2,C 1,C 0,H 43) -173.50 0.004051 -0.88 -174.38
251. D(C 3,C 2,C 1,H 44) -37.79 -0.003713 0.65 -37.14
252. D(C 33,C 2,C 1,C 0) 28.50 -0.004134 0.88 29.38
253. D(C 33,C 2,C 1,H 44) -157.75 -0.001766 0.43 -157.32
254. D(H 45,C 2,C 1,H 44) 83.54 -0.002982 0.55 84.09
255. D(H 45,C 2,C 1,C 0) -90.21 -0.005350 1.00 -89.21
256. D(C 3,C 2,C 1,C 0) 148.46 -0.006081 1.10 149.56
257. D(H 46,C 3,C 2,C 33) -167.44 0.003305 -0.68 -168.12
258. D(C 4,C 3,C 2,C 33) -46.86 0.005927 -1.05 -47.91
259. D(C 4,C 3,C 2,C 1) -163.39 0.005099 -1.02 -164.42
260. D(H 47,C 3,C 2,C 33) 72.29 0.001909 -0.43 71.86
261. D(H 46,C 3,C 2,C 1) 76.03 0.002478 -0.65 75.38
262. D(H 47,C 3,C 2,H 45) -165.01 0.001039 -0.35 -165.36
263. D(C 4,C 3,C 2,H 45) 75.85 0.005057 -0.97 74.88
264. D(H 47,C 3,C 2,C 1) -44.25 0.001081 -0.40 -44.65
265. D(H 46,C 3,C 2,H 45) -44.73 0.002436 -0.60 -45.33
266. D(H 48,C 4,C 3,C 2) -32.34 -0.004126 0.46 -31.88
267. D(C 5,C 4,C 3,C 2) 75.49 -0.000143 0.03 75.52
268. D(H 48,C 4,C 3,H 47) -150.25 -0.002761 0.30 -149.95
269. D(H 49,C 4,C 3,C 2) -126.40 0.007790 -1.91 -128.31
270. D(H 49,C 4,C 3,H 46) -4.38 0.009288 -2.06 -6.45
271. D(H 49,C 4,C 3,H 47) 115.70 0.009155 -2.07 113.63
272. D(C 5,C 4,C 3,H 46) -162.49 0.001355 -0.12 -162.61
273. D(C 5,C 4,C 3,H 47) -42.41 0.001222 -0.12 -42.54
274. D(H 48,C 4,C 3,H 46) 89.67 -0.002628 0.31 89.98
275. D(C 6,C 5,C 4,H 48) -105.77 -0.003804 0.56 -105.22
276. D(C 6,C 5,C 4,H 49) -3.31 -0.011894 2.09 -1.22
277. D(C 6,C 5,C 4,C 3) 154.86 -0.002399 -0.11 154.75
278. D(C 32,C 5,C 4,H 48) 19.34 -0.014425 2.73 22.07
279. D(C 32,C 5,C 4,H 49) 121.80 -0.022514 4.26 126.07
280. D(C 32,C 5,C 4,C 3) -80.03 -0.013019 2.06 -77.97
281. D(C 35,C 6,C 5,C 4) 47.83 -0.018951 3.42 51.25
282. D(C 35,C 6,C 5,C 32) -76.43 -0.009906 1.44 -74.99
283. D(C 7,C 6,C 5,C 4) 171.38 -0.024119 4.69 176.08
284. D(C 7,C 6,C 5,C 32) 47.12 -0.015075 2.71 49.83
285. D(H 51,C 7,C 6,C 35) 59.94 -0.001430 0.24 60.18
286. D(H 50,C 7,C 6,C 5) 50.93 0.001492 -0.55 50.38
287. D(C 8,C 7,C 6,C 35) -57.69 0.002867 -0.54 -58.23
288. D(C 8,C 7,C 6,C 5) 175.22 0.006142 -1.51 173.71
289. D(H 51,C 7,C 6,C 5) -67.15 0.001845 -0.72 -67.88
290. D(H 50,C 7,C 6,C 35) 178.02 -0.001783 0.42 178.44
291. D(H 53,C 8,C 7,H 51) -172.41 0.000268 -0.12 -172.53
292. D(H 53,C 8,C 7,H 50) 72.24 0.003882 -0.72 71.52
293. D(H 52,C 8,C 7,H 51) 66.54 -0.001796 0.25 66.80
294. D(H 52,C 8,C 7,C 6) -173.25 -0.003360 0.63 -172.62
295. D(H 52,C 8,C 7,H 50) -48.81 0.001818 -0.34 -49.15
296. D(C 9,C 8,C 7,H 51) -53.76 -0.000623 0.02 -53.73
297. D(H 53,C 8,C 7,C 6) -52.21 -0.001296 0.25 -51.95
298. D(C 9,C 8,C 7,H 50) -169.11 0.002991 -0.58 -169.68
299. D(C 9,C 8,C 7,C 6) 66.45 -0.002187 0.40 66.84
300. D(H 55,C 9,C 8,H 53) -68.76 0.000804 -0.11 -68.87
301. D(H 55,C 9,C 8,C 7) 172.47 0.002334 -0.30 172.18
302. D(H 55,C 9,C 8,H 52) 50.54 -0.000609 0.08 50.62
303. D(H 54,C 9,C 8,H 52) -67.14 0.001215 -0.19 -67.33
304. D(H 54,C 9,C 8,H 53) 173.55 0.002628 -0.37 173.18
305. D(C 10,C 9,C 8,H 53) 57.13 -0.004476 0.79 57.92
306. D(H 54,C 9,C 8,C 7) 54.78 0.004158 -0.56 54.22
307. D(C 10,C 9,C 8,H 52) 176.43 -0.005889 0.98 177.41
308. D(C 10,C 9,C 8,C 7) -61.64 -0.002946 0.60 -61.04
309. D(C 11,C 10,C 9,C 8) -173.41 0.009334 -1.44 -174.85
310. D(C 11,C 10,C 9,H 54) 69.38 0.004034 -0.63 68.75
311. D(C 35,C 10,C 9,H 55) -179.58 0.006391 -1.46 -181.04
312. D(C 35,C 10,C 9,C 8) 53.20 0.011586 -2.24 50.97
313. D(C 11,C 10,C 9,H 55) -46.20 0.004138 -0.67 -46.86
314. D(C 35,C 10,C 9,H 54) -64.01 0.006287 -1.42 -65.43
315. D(C 37,C 11,C 10,C 35) 50.33 0.010528 -1.97 48.36
316. D(C 37,C 11,C 10,C 9) -83.50 0.013183 -2.82 -86.32
317. D(C 12,C 11,C 10,C 35) -155.44 0.005670 -0.87 -156.31
318. D(C 12,C 11,C 10,C 9) 70.74 0.008325 -1.72 69.02
319. D(H 57,C 12,C 11,C 37) 136.36 -0.005196 0.98 137.34
320. D(H 57,C 12,C 11,C 10) -14.94 0.003800 -0.84 -15.79
321. D(H 56,C 12,C 11,C 37) -110.94 -0.005260 1.03 -109.92
322. D(H 56,C 12,C 11,C 10) 97.75 0.003736 -0.79 96.96
323. D(C 13,C 12,C 11,C 37) 15.40 -0.001781 0.39 15.79
324. D(C 13,C 12,C 11,C 10) -135.91 0.007215 -1.43 -137.33
325. D(H 59,C 13,C 12,H 56) -14.16 0.001322 -0.31 -14.46
326. D(H 58,C 13,C 12,H 57) -15.28 0.001270 -0.27 -15.55
327. D(H 58,C 13,C 12,H 56) -129.67 0.002537 -0.50 -130.17
328. D(H 58,C 13,C 12,C 11) 105.27 0.000081 -0.00 105.27
329. D(H 59,C 13,C 12,C 11) -139.22 -0.001133 0.19 -139.03
330. D(C 14,C 13,C 12,H 57) -135.34 0.002669 -0.54 -135.88
331. D(C 14,C 13,C 12,H 56) 110.27 0.003936 -0.76 109.50
332. D(H 59,C 13,C 12,H 57) 100.24 0.000056 -0.09 100.15
333. D(C 14,C 13,C 12,C 11) -14.80 0.001481 -0.27 -15.06
334. D(C 38,C 14,C 13,H 58) -111.44 0.002755 -0.49 -111.93
335. D(C 38,C 14,C 13,H 59) 133.30 0.001164 -0.28 133.02
336. D(C 15,C 14,C 13,H 58) 62.17 0.001153 -0.16 62.01
337. D(C 15,C 14,C 13,H 59) -53.09 -0.000438 0.05 -53.04
338. D(C 38,C 14,C 13,C 12) 9.09 0.000674 -0.12 8.97
339. D(C 15,C 14,C 13,C 12) -177.30 -0.000928 0.22 -177.09
340. D(H 60,C 15,C 14,C 38) 176.58 -0.000856 0.18 176.76
341. D(H 60,C 15,C 14,C 13) 2.76 0.000742 -0.15 2.60
342. D(C 16,C 15,C 14,C 38) -1.85 0.000060 -0.02 -1.87
343. D(C 16,C 15,C 14,C 13) -175.67 0.001659 -0.35 -176.02
344. D(H 61,C 16,C 15,C 14) -178.09 -0.000459 0.10 -177.99
345. D(C 17,C 16,C 15,H 60) -174.05 0.002059 -0.41 -174.46
346. D(C 17,C 16,C 15,C 14) 4.38 0.001146 -0.22 4.16
347. D(H 61,C 16,C 15,H 60) 3.48 0.000454 -0.09 3.39
348. D(C 39,C 17,C 16,H 61) -178.11 0.000731 -0.14 -178.25
349. D(C 39,C 17,C 16,C 15) -0.61 -0.000965 0.20 -0.42
350. D(C 18,C 17,C 16,H 61) 3.22 0.000026 0.01 3.23
351. D(C 18,C 17,C 16,C 15) -179.28 -0.001670 0.35 -178.93
352. D(H 63,C 18,C 17,C 39) 137.44 0.000899 -0.19 137.25
353. D(H 62,C 18,C 17,C 39) -109.39 0.000069 -0.07 -109.46
354. D(H 62,C 18,C 17,C 16) 69.27 0.000873 -0.22 69.05
355. D(H 63,C 18,C 17,C 16) -43.90 0.001703 -0.35 -44.24
356. D(C 19,C 18,C 17,C 39) 12.00 0.001021 -0.21 11.79
357. D(C 19,C 18,C 17,C 16) -169.34 0.001824 -0.37 -169.71
358. D(H 65,C 19,C 18,H 63) 117.31 -0.001361 0.23 117.53
359. D(H 65,C 19,C 18,C 17) -117.87 -0.001217 0.19 -117.68
360. D(H 64,C 19,C 18,H 63) 3.02 0.000593 -0.06 2.96
361. D(H 64,C 19,C 18,H 62) -111.98 0.001173 -0.18 -112.17
362. D(H 64,C 19,C 18,C 17) 127.84 0.000738 -0.10 127.74
363. D(C 20,C 19,C 18,H 63) -122.49 -0.000712 0.14 -122.35
364. D(H 65,C 19,C 18,H 62) 2.31 -0.000781 0.11 2.41
365. D(C 20,C 19,C 18,H 62) 122.51 -0.000132 0.02 122.53
366. D(C 20,C 19,C 18,C 17) 2.33 -0.000568 0.11 2.44
367. D(C 40,C 20,C 19,H 65) 105.02 -0.001291 0.24 105.26
368. D(C 40,C 20,C 19,H 64) -139.91 0.000451 -0.03 -139.94
369. D(C 40,C 20,C 19,C 18) -14.87 -0.000401 0.08 -14.79
370. D(C 21,C 20,C 19,H 65) -74.64 -0.003079 0.59 -74.05
371. D(C 21,C 20,C 19,H 64) 40.42 -0.001337 0.32 40.74
372. D(C 21,C 20,C 19,C 18) 165.46 -0.002189 0.43 165.89
373. D(C 22,C 21,C 20,C 19) -178.73 0.004049 -0.83 -179.56
374. D(H 66,C 21,C 20,C 40) 179.65 -0.001141 0.20 179.85
375. D(H 66,C 21,C 20,C 19) -0.69 0.000649 -0.15 -0.84
376. D(C 22,C 21,C 20,C 40) 1.61 0.002259 -0.47 1.14
377. D(C 42,C 22,C 21,H 66) 173.33 -0.000519 0.10 173.43
378. D(C 42,C 22,C 21,C 20) -8.63 -0.003933 0.78 -7.85
379. D(C 23,C 22,C 21,H 66) -6.46 -0.002450 0.48 -5.98
380. D(C 23,C 22,C 21,C 20) 171.59 -0.005864 1.16 172.74
381. D(H 67,C 23,C 22,C 42) -176.93 -0.000930 0.13 -176.80
382. D(H 67,C 23,C 22,C 21) 2.85 0.001049 -0.25 2.61
383. D(C 24,C 23,C 22,C 42) 4.06 0.002842 -0.63 3.43
384. D(C 24,C 23,C 22,C 21) -176.17 0.004821 -1.00 -177.17
385. D(C 29,C 24,C 23,H 67) 172.77 -0.001640 0.31 173.08
386. D(C 29,C 24,C 23,C 22) -8.20 -0.005366 1.05 -7.15
387. D(C 25,C 24,C 23,H 67) -6.82 -0.002937 0.58 -6.24
388. D(C 25,C 24,C 23,C 22) 172.21 -0.006663 1.32 173.53
389. D(H 68,C 25,C 24,C 29) -177.37 0.001201 -0.28 -177.64
390. D(H 68,C 25,C 24,C 23) 2.23 0.002494 -0.55 1.68
391. D(C 26,C 25,C 24,C 29) -0.84 0.002420 -0.51 -1.35
392. D(C 26,C 25,C 24,C 23) 178.76 0.003713 -0.78 177.98
393. D(H 69,C 26,C 25,H 68) -6.39 -0.001546 0.33 -6.05
394. D(H 69,C 26,C 25,C 24) 177.04 -0.002899 0.58 177.61
395. D(C 27,C 26,C 25,H 68) 169.68 -0.003606 0.68 170.36
396. D(C 27,C 26,C 25,C 24) -6.90 -0.004958 0.93 -5.97
397. D(C 28,C 27,C 26,H 69) -174.66 0.000214 -0.04 -174.70
398. D(C 28,C 27,C 26,C 25) 9.24 0.002108 -0.36 8.88
399. D(C 0,C 27,C 26,H 69) 15.70 -0.000822 0.14 15.84
400. D(C 0,C 27,C 26,C 25) -160.40 0.001072 -0.19 -160.58
401. D(C 28,C 27,C 0,H 43) 163.13 -0.002669 0.52 163.64
402. D(C 28,C 27,C 0,C 1) -25.02 -0.002564 0.48 -24.54
403. D(C 26,C 27,C 0,H 43) -27.30 -0.002639 0.44 -26.86
404. D(C 26,C 27,C 0,C 1) 144.54 -0.002534 0.41 144.95
405. D(C 33,C 28,C 27,C 26) 175.46 -0.000517 0.13 175.59
406. D(C 33,C 28,C 27,C 0) -13.41 0.000156 -0.03 -13.44
407. D(C 29,C 28,C 27,C 26) -4.76 0.001351 -0.31 -5.07
408. D(C 29,C 28,C 27,C 0) 166.37 0.002025 -0.47 165.90
409. D(C 30,C 29,C 28,C 33) -2.72 -0.004415 0.77 -1.95
410. D(C 30,C 29,C 28,C 27) 177.51 -0.006417 1.24 178.76
411. D(C 24,C 29,C 28,C 33) 177.06 -0.001649 0.21 177.27
412. D(C 24,C 29,C 28,C 27) -2.71 -0.003650 0.69 -2.02
413. D(C 30,C 29,C 24,C 25) -174.81 0.003975 -0.70 -175.51
414. D(C 30,C 29,C 24,C 23) 5.54 0.002786 -0.49 5.05
415. D(C 28,C 29,C 24,C 25) 5.40 0.001295 -0.19 5.21
416. D(C 28,C 29,C 24,C 23) -174.25 0.000106 0.02 -174.23
417. D(C 42,C 30,C 29,C 28) -179.39 0.003388 -0.74 -180.13
418. D(C 42,C 30,C 29,C 24) 0.83 0.000581 -0.19 0.64
419. D(C 31,C 30,C 29,C 28) -5.41 -0.001066 0.15 -5.26
420. D(C 31,C 30,C 29,C 24) 174.81 -0.003873 0.70 175.51
421. D(C 34,C 31,C 30,C 42) 4.21 0.001981 -0.34 3.87
422. D(C 34,C 31,C 30,C 29) -170.16 0.005094 -0.96 -171.12
423. D(C 32,C 31,C 30,C 42) 174.17 0.000764 0.02 174.19
424. D(C 32,C 31,C 30,C 29) -0.19 0.003876 -0.60 -0.80
425. D(C 33,C 32,C 31,C 34) -174.60 -0.000239 0.19 -174.41
426. D(C 33,C 32,C 31,C 30) 15.26 0.000327 -0.06 15.20
427. D(C 5,C 32,C 31,C 34) -20.66 -0.000862 0.16 -20.50
428. D(C 5,C 32,C 31,C 30) 169.21 -0.000296 -0.09 169.12
429. D(C 33,C 32,C 5,C 6) -141.06 0.007958 -1.35 -142.41
430. D(C 33,C 32,C 5,C 4) 65.69 0.005482 -0.94 64.75
431. D(C 31,C 32,C 5,C 6) 61.73 0.004414 -0.78 60.95
432. D(C 31,C 32,C 5,C 4) -91.52 0.001938 -0.37 -91.90
433. D(H 70,C 33,C 32,C 5) 67.67 -0.002768 0.56 68.22
434. D(C 28,C 33,C 32,C 31) -21.92 -0.004738 0.81 -21.11
435. D(C 28,C 33,C 32,C 5) -174.91 -0.006592 1.17 -173.74
436. D(C 2,C 33,C 32,C 5) -46.18 -0.003491 0.50 -45.67
437. D(H 70,C 33,C 28,C 29) 127.19 -0.003862 0.59 127.79
438. D(H 70,C 33,C 28,C 27) -53.01 -0.002102 0.21 -52.79
439. D(C 32,C 33,C 28,C 29) 14.52 0.005398 -0.91 13.61
440. D(C 32,C 33,C 28,C 27) -165.68 0.007157 -1.29 -166.97
441. D(C 2,C 33,C 28,C 29) -118.09 -0.001200 0.11 -117.98
442. D(C 2,C 33,C 28,C 27) 61.70 0.000560 -0.27 61.43
443. D(H 70,C 33,C 2,H 45) 163.52 0.000845 -0.13 163.39
444. D(H 70,C 33,C 2,C 3) -79.37 -0.000410 0.09 -79.29
445. D(H 70,C 33,C 2,C 1) 52.49 0.000425 -0.20 52.29
446. D(C 32,C 33,C 2,H 45) -83.50 -0.001696 0.43 -83.07
447. D(C 32,C 33,C 2,C 3) 33.60 -0.002951 0.66 34.26
448. D(C 2,C 33,C 32,C 31) 106.82 -0.001638 0.14 106.96
449. D(C 32,C 33,C 2,C 1) 165.47 -0.002117 0.37 165.84
450. D(C 28,C 33,C 2,H 45) 45.12 -0.002320 0.35 45.47
451. D(C 28,C 33,C 2,C 3) 162.22 -0.003575 0.57 162.79
452. D(H 70,C 33,C 32,C 31) -139.34 -0.000915 0.19 -139.15
453. D(C 28,C 33,C 2,C 1) -65.91 -0.002740 0.29 -65.63
454. D(C 36,C 34,C 31,C 32) -169.13 0.000755 -0.32 -169.45
455. D(C 36,C 34,C 31,C 30) 0.50 -0.000347 0.03 0.52
456. D(C 35,C 34,C 31,C 32) -12.97 -0.005154 0.81 -12.16
457. D(C 35,C 34,C 31,C 30) 156.66 -0.006256 1.16 157.82
458. D(C 10,C 35,C 34,C 31) -136.46 0.004812 -1.10 -137.56
459. D(C 6,C 35,C 34,C 36) 158.54 -0.003421 0.69 159.23
460. D(C 6,C 35,C 34,C 31) 2.03 0.000730 -0.19 1.84
461. D(C 34,C 35,C 10,C 11) -50.04 -0.010108 1.86 -48.17
462. D(C 34,C 35,C 10,C 9) 84.16 -0.018499 3.48 87.64
463. D(C 6,C 35,C 10,C 11) 175.53 -0.006084 0.96 176.49
464. D(C 6,C 35,C 10,C 9) -50.28 -0.014475 2.58 -47.70
465. D(C 34,C 35,C 6,C 7) -86.31 0.007704 -1.55 -87.86
466. D(C 34,C 35,C 6,C 5) 44.24 0.006685 -0.96 43.27
467. D(C 10,C 35,C 6,C 7) 50.18 0.002112 -0.40 49.77
468. D(C 10,C 35,C 34,C 36) 20.05 0.000661 -0.21 19.83
469. D(C 10,C 35,C 6,C 5) -179.28 0.001093 0.18 -179.10
470. D(C 41,C 36,C 34,C 35) -161.52 0.004801 -0.90 -162.42
471. D(C 41,C 36,C 34,C 31) -5.32 -0.001772 0.33 -4.99
472. D(C 37,C 36,C 34,C 35) 9.06 0.002194 -0.36 8.70
473. D(C 37,C 36,C 34,C 31) 165.26 -0.004378 0.87 166.13
474. D(C 38,C 37,C 36,C 34) -173.12 0.002695 -0.56 -173.67
475. D(C 11,C 37,C 36,C 41) 161.94 -0.003982 0.76 162.69
476. D(C 11,C 37,C 36,C 34) -8.23 -0.000163 0.01 -8.22
477. D(C 38,C 37,C 11,C 12) -8.51 0.000852 -0.20 -8.71
478. D(C 38,C 37,C 11,C 10) 143.52 -0.006267 1.30 144.82
479. D(C 36,C 37,C 11,C 12) -173.24 0.003270 -0.73 -173.97
480. D(C 38,C 37,C 36,C 41) -2.94 -0.001124 0.19 -2.76
481. D(C 36,C 37,C 11,C 10) -21.21 -0.003849 0.77 -20.44
482. D(C 39,C 38,C 37,C 36) -5.15 -0.000668 0.12 -5.03
483. D(C 39,C 38,C 37,C 11) -169.99 0.001909 -0.42 -170.41
484. D(C 14,C 38,C 37,C 36) 165.92 -0.002255 0.45 166.37
485. D(C 14,C 38,C 37,C 11) 1.09 0.000322 -0.09 1.00
486. D(C 39,C 38,C 14,C 15) -4.34 -0.001579 0.30 -4.04
487. D(C 39,C 38,C 14,C 13) 169.10 -0.003310 0.66 169.76
488. D(C 37,C 38,C 14,C 15) -175.29 0.000435 -0.08 -175.37
489. D(C 37,C 38,C 14,C 13) -1.85 -0.001297 0.27 -1.58
490. D(C 40,C 39,C 38,C 14) -164.71 0.002772 -0.54 -165.25
491. D(C 17,C 39,C 38,C 37) 178.98 -0.000286 0.07 179.05
492. D(C 17,C 39,C 38,C 14) 7.88 0.001439 -0.28 7.60
493. D(C 40,C 39,C 17,C 18) -14.23 -0.001021 0.18 -14.05
494. D(C 40,C 39,C 17,C 16) 167.14 -0.001827 0.34 167.48
495. D(C 38,C 39,C 17,C 18) 173.20 0.000585 -0.12 173.08
496. D(C 40,C 39,C 38,C 37) 6.39 0.001047 -0.20 6.19
497. D(C 38,C 39,C 17,C 16) -5.43 -0.000221 0.04 -5.39
498. D(C 41,C 40,C 20,C 21) 6.49 0.000974 -0.19 6.30
499. D(C 41,C 40,C 20,C 19) -173.17 -0.000863 0.15 -173.02
500. D(C 39,C 40,C 20,C 21) -166.58 0.002566 -0.50 -167.08
501. D(C 39,C 40,C 20,C 19) 13.76 0.000729 -0.16 13.61
502. D(C 41,C 40,C 39,C 38) 0.51 -0.000153 0.03 0.54
503. D(C 41,C 40,C 39,C 17) -171.85 0.001796 -0.32 -172.17
504. D(C 20,C 40,C 39,C 38) 173.41 -0.002149 0.40 173.81
505. D(C 20,C 40,C 39,C 17) 1.05 -0.000200 0.05 1.10
506. D(C 42,C 41,C 40,C 39) 166.06 -0.004341 0.84 166.90
507. D(C 42,C 41,C 40,C 20) -7.06 -0.002698 0.53 -6.53
508. D(C 36,C 41,C 40,C 39) -8.43 -0.000824 0.17 -8.26
509. D(C 36,C 41,C 40,C 20) 178.45 0.000820 -0.14 178.31
510. D(C 42,C 41,C 36,C 37) -164.66 0.005056 -0.96 -165.62
511. D(C 42,C 41,C 36,C 34) 5.62 0.001974 -0.33 5.29
512. D(C 40,C 41,C 36,C 37) 9.76 0.001603 -0.30 9.46
513. D(C 40,C 41,C 36,C 34) -179.97 -0.001480 0.33 -179.64
514. D(C 30,C 42,C 41,C 36) -0.88 -0.000528 0.04 -0.84
515. D(C 22,C 42,C 41,C 40) -0.17 0.000826 -0.18 -0.35
516. D(C 22,C 42,C 41,C 36) 174.13 -0.003231 0.59 174.72
517. D(C 41,C 42,C 30,C 31) -3.99 -0.001594 0.31 -3.68
518. D(C 41,C 42,C 30,C 29) 170.04 -0.005902 1.17 171.21
519. D(C 22,C 42,C 30,C 31) -179.16 0.000943 -0.20 -179.37
520. D(C 22,C 42,C 30,C 29) -5.13 -0.003366 0.66 -4.47
521. D(C 41,C 42,C 22,C 23) -172.44 0.003693 -0.69 -173.13
522. D(C 41,C 42,C 22,C 21) 7.76 0.001898 -0.39 7.37
523. D(C 30,C 42,C 22,C 23) 2.75 0.001324 -0.20 2.55
524. D(C 30,C 42,C 41,C 40) -175.17 0.003529 -0.73 -175.90
525. D(C 30,C 42,C 22,C 21) -177.06 -0.000470 0.10 -176.95
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.096334 -2.823132 3.595508
C 5.776858 -1.570043 3.212657
C 6.833041 -0.474814 3.165124
C 6.816635 0.738586 2.166878
C 8.253226 1.371928 2.188374
C 9.102803 0.425481 1.394807
C 10.250186 0.276069 0.614356
C 10.628035 -1.157753 0.117941
C 11.825829 -1.052417 -0.841683
C 13.013141 -0.590112 -0.008483
C 12.703000 0.758514 0.585648
C 13.765268 1.399535 1.313076
C 14.930665 1.877348 0.510664
C 16.308635 1.601563 1.125744
C 16.314750 1.219252 2.581113
C 17.546079 1.026345 3.175041
C 17.632219 0.593056 4.489696
C 16.498869 0.265396 5.200621
C 16.662065 -0.173637 6.628204
C 15.419014 -0.761434 7.313068
C 14.182988 -0.891359 6.474623
C 13.158682 -1.663429 6.937248
C 11.955526 -1.860159 6.221549
C 10.943804 -2.749473 6.580380
C 9.786536 -2.969994 5.824667
C 8.776022 -3.940958 6.047495
C 7.648040 -4.066320 5.276785
C 7.372709 -3.118949 4.260958
C 8.384271 -2.222260 3.997940
C 9.586420 -2.111180 4.701637
C 10.587018 -1.176020 4.346406
C 10.412944 -0.388230 3.157496
C 9.281033 -0.608148 2.424109
C 8.086680 -1.324150 2.862159
C 11.482334 0.446581 2.638164
C 11.457761 0.818083 1.263155
C 12.724052 0.470883 3.317586
C 13.855590 1.037649 2.665704
C 15.144687 0.937063 3.301138
C 15.231514 0.374495 4.602931
C 14.077667 -0.209397 5.227192
C 12.849055 -0.241026 4.550649
C 11.785517 -1.060474 5.044804
H 5.355916 -3.608362 3.536668
H 4.743700 -1.304390 3.040315
H 6.816925 -0.031474 4.173482
H 6.082535 1.492351 2.447321
H 6.569673 0.361725 1.172679
H 8.460547 1.126895 3.255872
H 8.463576 2.431363 2.348397
H 9.780349 -1.654773 -0.356315
H 10.927949 -1.798480 0.953228
H 12.049614 -2.008934 -1.318303
H 11.614586 -0.317270 -1.619309
H 13.126755 -1.280471 0.836257
H 13.969023 -0.600585 -0.538537
H 14.800948 2.942785 0.296210
H 14.877069 1.390153 -0.470097
H 16.771625 0.776467 0.572890
H 16.951359 2.473199 0.980467
H 18.448757 1.193201 2.604053
H 18.606346 0.480110 4.945382
H 16.984428 0.711220 7.189356
H 17.496207 -0.878349 6.688965
H 15.670356 -1.730350 7.750689
H 15.172422 -0.102290 8.153956
H 13.276295 -2.169271 7.889249
H 11.059741 -3.311866 7.501820
H 8.866538 -4.589132 6.910878
H 6.937505 -4.855354 5.480612
H 7.800444 -1.920585 1.974085
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.520401 -5.334947 6.794525
1 C 6.0000 0 12.011 10.916679 -2.966951 6.071041
2 C 6.0000 0 12.011 12.912577 -0.897269 5.981218
3 C 6.0000 0 12.011 12.881574 1.395724 4.094806
4 C 6.0000 0 12.011 15.596336 2.592569 4.135428
5 C 6.0000 0 12.011 17.201805 0.804043 2.635803
6 C 6.0000 0 12.011 19.370044 0.521694 1.160964
7 C 6.0000 0 12.011 20.084076 -2.187836 0.222876
8 C 6.0000 0 12.011 22.347577 -1.988780 -1.590551
9 C 6.0000 0 12.011 24.591272 -1.115150 -0.016030
10 C 6.0000 0 12.011 24.005190 1.433383 1.106714
11 C 6.0000 0 12.011 26.012587 2.644738 2.481354
12 C 6.0000 0 12.011 28.214867 3.547674 0.965016
13 C 6.0000 0 12.011 30.818854 3.026516 2.127347
14 C 6.0000 0 12.011 30.830409 2.304053 4.877597
15 C 6.0000 0 12.011 33.157284 1.939511 5.999958
16 C 6.0000 0 12.011 33.320066 1.120714 8.484296
17 C 6.0000 0 12.011 31.178343 0.501526 9.827750
18 C 6.0000 0 12.011 31.486739 -0.328126 12.525490
19 C 6.0000 0 12.011 29.137713 -1.438903 13.819696
20 C 6.0000 0 12.011 26.801962 -1.684425 12.235264
21 C 6.0000 0 12.011 24.866306 -3.143425 13.109499
22 C 6.0000 0 12.011 22.592669 -3.515192 11.757023
23 C 6.0000 0 12.011 20.680793 -5.195751 12.435116
24 C 6.0000 0 12.011 18.493873 -5.612476 11.007025
25 C 6.0000 0 12.011 16.584278 -7.447332 11.428109
26 C 6.0000 0 12.011 14.452702 -7.684232 9.971678
27 C 6.0000 0 12.011 13.932401 -5.893960 8.052044
28 C 6.0000 0 12.011 15.843977 -4.199463 7.555012
29 C 6.0000 0 12.011 18.115708 -3.989552 8.884807
30 C 6.0000 0 12.011 20.006565 -2.222356 8.213516
31 C 6.0000 0 12.011 19.677612 -0.733648 5.966803
32 C 6.0000 0 12.011 17.538611 -1.149233 4.580902
33 C 6.0000 0 12.011 15.281611 -2.502281 5.408696
34 C 6.0000 0 12.011 21.698468 0.843916 4.985408
35 C 6.0000 0 12.011 21.652030 1.545952 2.387018
36 C 6.0000 0 12.011 24.044973 0.889839 6.269328
37 C 6.0000 0 12.011 26.183270 1.960873 5.037451
38 C 6.0000 0 12.011 28.619310 1.770792 6.238248
39 C 6.0000 0 12.011 28.783390 0.707693 8.698279
40 C 6.0000 0 12.011 26.602935 -0.395703 9.877961
41 C 6.0000 0 12.011 24.281195 -0.455472 8.599481
42 C 6.0000 0 12.011 22.271399 -2.004005 9.533298
43 H 1.0000 0 1.008 10.121214 -6.818816 6.683334
44 H 1.0000 0 1.008 8.964294 -2.464940 5.745363
45 H 1.0000 0 1.008 12.882121 -0.059478 7.886738
46 H 1.0000 0 1.008 11.494326 2.820135 4.624766
47 H 1.0000 0 1.008 12.414883 0.683561 2.216041
48 H 1.0000 0 1.008 15.988117 2.129523 6.152707
49 H 1.0000 0 1.008 15.993840 4.594611 4.437827
50 H 1.0000 0 1.008 18.482181 -3.127068 -0.673338
51 H 1.0000 0 1.008 20.650830 -3.398635 1.801340
52 H 1.0000 0 1.008 22.770471 -3.796335 -2.491232
53 H 1.0000 0 1.008 21.948386 -0.599554 -3.060050
54 H 1.0000 0 1.008 24.805972 -2.419739 1.580296
55 H 1.0000 0 1.008 26.397628 -1.134941 -1.017687
56 H 1.0000 0 1.008 27.969739 5.561059 0.559756
57 H 1.0000 0 1.008 28.113586 2.627008 -0.888354
58 H 1.0000 0 1.008 31.693779 1.467311 1.082604
59 H 1.0000 0 1.008 32.033427 4.673669 1.852814
60 H 1.0000 0 1.008 34.863098 2.254824 4.920947
61 H 1.0000 0 1.008 35.160899 0.907277 9.345418
62 H 1.0000 0 1.008 32.095917 1.344011 13.585914
63 H 1.0000 0 1.008 33.063041 -1.659838 12.640313
64 H 1.0000 0 1.008 29.612682 -3.269887 14.646680
65 H 1.0000 0 1.008 28.671723 -0.193299 15.408743
66 H 1.0000 0 1.008 25.088561 -4.099328 14.908520
67 H 1.0000 0 1.008 20.899882 -6.258519 14.176385
68 H 1.0000 0 1.008 16.755328 -8.672204 13.059667
69 H 1.0000 0 1.008 13.109985 -9.175289 10.356856
70 H 1.0000 0 1.008 14.740704 -3.629379 3.730481
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:13.448
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.06644623973436
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.1129224 -0.108113E+03 0.231E-01 0.74 0.0 T
2 -108.1121318 0.790586E-03 0.174E-01 0.73 1.0 T
3 -108.1074315 0.470031E-02 0.269E-01 0.74 1.0 T
4 -108.1120362 -0.460465E-02 0.118E-01 0.75 1.0 T
5 -108.1131636 -0.112741E-02 0.139E-02 0.74 1.0 T
6 -108.1131796 -0.159631E-04 0.454E-03 0.74 2.6 T
7 -108.1131801 -0.514107E-06 0.273E-03 0.74 4.4 T
8 -108.1131802 -0.943739E-07 0.142E-03 0.74 8.4 T
9 -108.1131803 -0.108052E-06 0.627E-04 0.74 18.9 T
10 -108.1131803 -0.333946E-07 0.218E-04 0.74 54.4 T
*** convergence criteria satisfied after 10 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6591410 -17.9361
... ... ... ...
94 2.0000 -0.3835983 -10.4382
95 2.0000 -0.3825701 -10.4103
96 2.0000 -0.3648933 -9.9293
97 2.0000 -0.3588611 -9.7651
98 2.0000 -0.3445254 -9.3750
99 2.0000 -0.3262096 -8.8766
100 2.0000 -0.3149890 -8.5713 (HOMO)
101 0.0000 -0.2878870 -7.8338 (LUMO)
102 -0.2784028 -7.5757
103 -0.2557935 -6.9605
104 -0.2430326 -6.6133
105 -0.2403359 -6.5399
... ... ...
200 0.7396732 20.1275
-------------------------------------------------------------
HL-Gap 0.0271020 Eh 0.7375 eV
Fermi-level -0.3014380 Eh -8.2025 eV
SCC (total) 0 d, 0 h, 0 min, 0.170 sec
SCC setup ... 0 min, 0.001 sec ( 0.355%)
Dispersion ... 0 min, 0.002 sec ( 0.918%)
classical contributions ... 0 min, 0.000 sec ( 0.205%)
integral evaluation ... 0 min, 0.023 sec ( 13.689%)
iterations ... 0 min, 0.064 sec ( 37.738%)
molecular gradient ... 0 min, 0.079 sec ( 46.407%)
printout ... 0 min, 0.001 sec ( 0.679%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.245556887242 Eh ::
:: gradient norm 0.096651016951 Eh/a0 ::
:: HOMO-LUMO gap 0.737483259186 eV ::
::.................................................::
:: SCC energy -108.113180300428 Eh ::
:: -> isotropic ES 0.006326392484 Eh ::
:: -> anisotropic ES 0.012596446743 Eh ::
:: -> anisotropic XC 0.049142065898 Eh ::
:: -> dispersion -0.115855324399 Eh ::
:: repulsion energy 1.865987588988 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000050 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.245556887242 Eh |
| GRADIENT NORM 0.096651016951 Eh/α |
| HOMO-LUMO GAP 0.737483259186 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:13.651
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.203 sec
* cpu-time: 0 d, 0 h, 0 min, 0.203 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.171 sec
* cpu-time: 0 d, 0 h, 0 min, 0.170 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.245556887240
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.245556887 Eh
Current gradient norm .... 0.096651017 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 .... 0.780793502
Lowest eigenvalues of augmented Hessian:
-0.060782150 0.007886550 0.009713386 0.012000883 0.012456546
Length of the computed step .... 0.800197708
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.060782
iter: 1 x= -0.099855 g= 14.084349 f(x)= 0.550316
iter: 2 x= -0.147209 g= 4.763735 f(x)= 0.225581
iter: 3 x= -0.190704 g= 1.886864 f(x)= 0.082070
iter: 4 x= -0.213415 g= 0.986582 f(x)= 0.022406
iter: 5 x= -0.217456 g= 0.739430 f(x)= 0.002988
iter: 6 x= -0.217557 g= 0.704477 f(x)= 0.000071
iter: 7 x= -0.217557 g= 0.703629 f(x)= 0.000000
iter: 8 x= -0.217557 g= 0.703629 f(x)= 0.000000
iter: 9 x= -0.217557 g= 0.703629 f(x)= -0.000000
The output lambda is .... -0.217557 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0836182747 RMS(Int)= 0.4726547257
Iter 1: RMS(Cart)= 0.0020035961 RMS(Int)= 0.2742175613
Iter 2: RMS(Cart)= 0.0001071794 RMS(Int)= 0.0000330832
Iter 3: RMS(Cart)= 0.0000065332 RMS(Int)= 0.0000024428
Iter 4: RMS(Cart)= 0.0000004163 RMS(Int)= 0.0000001728
Iter 5: RMS(Cart)= 0.0000000290 RMS(Int)= 0.0000000117
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0267432782 0.0000050000 NO
RMS gradient 0.0034645242 0.0001000000 NO
MAX gradient 0.0206182157 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0835065125 0.0040000000 NO
........................................................
Max(Bonds) 0.0219 Max(Angles) 1.59
Max(Dihed) 4.78 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) 1.3487 0.000871 -0.0018 1.3469
2. B(C 2,C 1) 1.5223 -0.000074 -0.0004 1.5219
3. B(C 3,C 2) 1.5713 0.004499 -0.0084 1.5629
4. B(C 4,C 3) 1.5702 -0.000459 0.0001 1.5702
5. B(C 5,C 4) 1.4991 0.004387 -0.0054 1.4936
6. B(C 6,C 5) 1.3957 0.000650 -0.0011 1.3946
7. B(C 7,C 6) 1.5637 0.014794 -0.0219 1.5418
8. B(C 8,C 7) 1.5384 0.000185 -0.0005 1.5379
9. B(C 9,C 8) 1.5224 0.000465 -0.0002 1.5222
10. B(C 10,C 9) 1.5060 0.002361 -0.0021 1.5038
11. B(C 11,C 10) 1.4382 0.003066 -0.0020 1.4362
12. B(C 12,C 11) 1.4934 -0.001240 0.0017 1.4951
13. B(C 13,C 12) 1.5340 0.000666 -0.0009 1.5331
14. B(C 14,C 13) 1.5048 0.001144 -0.0013 1.5034
15. B(C 15,C 14) 1.3806 -0.000434 0.0005 1.3812
16. B(C 16,C 15) 1.3869 0.000651 -0.0007 1.3862
17. B(C 17,C 16) 1.3774 -0.000541 0.0006 1.3780
18. B(C 18,C 17) 1.5025 0.000205 -0.0003 1.5022
19. B(C 19,C 18) 1.5361 0.001299 -0.0017 1.5345
20. B(C 20,C 19) 1.4992 0.000031 0.0002 1.4994
21. B(C 21,C 20) 1.3636 0.000335 -0.0005 1.3630
22. B(C 22,C 21) 1.4137 0.000332 -0.0001 1.4136
23. B(C 23,C 22) 1.3940 0.002360 -0.0025 1.3915
24. B(C 24,C 23) 1.3996 0.002193 -0.0024 1.3973
25. B(C 25,C 24) 1.4190 0.001074 -0.0015 1.4175
26. B(C 26,C 25) 1.3719 0.000608 -0.0013 1.3706
27. B(C 27,C 26) 1.4161 0.001360 -0.0010 1.4150
28. B(C 27,C 0) 1.4695 0.002263 -0.0034 1.4661
29. B(C 28,C 27) 1.3771 -0.000711 0.0016 1.3787
30. B(C 29,C 28) 1.3974 0.001264 -0.0012 1.3962
31. B(C 29,C 24) 1.4279 0.000535 0.0005 1.4284
32. B(C 30,C 29) 1.4149 0.000371 -0.0003 1.4146
33. B(C 31,C 30) 1.4368 -0.002259 0.0036 1.4404
34. B(C 32,C 31) 1.3665 0.001716 -0.0012 1.3653
35. B(C 32,C 5) 1.4696 -0.005247 0.0086 1.4782
36. B(C 33,C 32) 1.4598 0.000209 0.0010 1.4608
37. B(C 33,C 28) 1.4782 0.000880 -0.0003 1.4779
38. B(C 33,C 2) 1.5443 -0.000128 0.0009 1.5451
39. B(C 34,C 31) 1.4527 -0.002185 0.0032 1.4558
40. B(C 35,C 34) 1.4245 0.000856 -0.0004 1.4241
41. B(C 35,C 10) 1.4189 -0.000620 0.0014 1.4203
42. B(C 35,C 6) 1.4741 -0.004187 0.0048 1.4789
43. B(C 36,C 34) 1.4157 0.001202 -0.0015 1.4141
44. B(C 37,C 36) 1.4236 0.000500 -0.0010 1.4226
45. B(C 37,C 11) 1.4031 0.001760 -0.0021 1.4010
46. B(C 38,C 37) 1.4407 -0.002117 0.0027 1.4434
47. B(C 38,C 14) 1.4025 0.000494 -0.0007 1.4019
48. B(C 39,C 38) 1.4208 0.001453 -0.0018 1.4190
49. B(C 39,C 17) 1.4055 0.000405 -0.0006 1.4049
50. B(C 40,C 39) 1.4360 -0.000051 0.0000 1.4360
51. B(C 40,C 20) 1.4256 0.000179 -0.0001 1.4255
52. B(C 41,C 40) 1.4029 0.001683 -0.0021 1.4009
53. B(C 41,C 36) 1.4293 -0.001681 0.0022 1.4315
54. B(C 42,C 41) 1.4307 0.002068 -0.0028 1.4278
55. B(C 42,C 30) 1.3919 0.000381 0.0000 1.3920
56. B(C 42,C 22) 1.4329 0.000490 0.0001 1.4329
57. B(H 43,C 0) 1.0809 -0.000223 0.0003 1.0812
58. B(H 44,C 1) 1.0806 0.000101 -0.0001 1.0805
59. B(H 45,C 2) 1.1016 -0.000082 0.0001 1.1018
60. B(H 46,C 3) 1.0889 -0.000068 0.0002 1.0891
61. B(H 47,C 3) 1.0915 -0.000035 0.0001 1.0916
62. B(H 48,C 4) 1.1147 0.001787 -0.0025 1.1122
63. B(H 49,C 4) 1.0919 0.000433 -0.0006 1.0913
64. B(H 50,C 7) 1.0911 -0.000516 0.0008 1.0919
65. B(H 51,C 7) 1.0946 -0.000100 0.0004 1.0950
66. B(H 52,C 8) 1.0919 0.000243 -0.0003 1.0916
67. B(H 53,C 8) 1.0908 -0.000051 0.0001 1.0908
68. B(H 54,C 9) 1.0969 0.000015 0.0000 1.0969
69. B(H 55,C 9) 1.0931 0.000424 -0.0006 1.0925
70. B(H 56,C 12) 1.0945 -0.000237 0.0004 1.0949
71. B(H 57,C 12) 1.0964 0.000591 -0.0009 1.0956
72. B(H 58,C 13) 1.0958 0.000138 -0.0002 1.0956
73. B(H 59,C 13) 1.0927 0.000008 0.0000 1.0927
74. B(H 60,C 15) 1.0811 0.000293 -0.0004 1.0807
75. B(H 61,C 16) 1.0814 0.000169 -0.0002 1.0811
76. B(H 62,C 18) 1.0963 0.000155 -0.0002 1.0961
77. B(H 63,C 18) 1.0937 0.000193 -0.0003 1.0934
78. B(H 64,C 19) 1.0925 0.000099 -0.0001 1.0923
79. B(H 65,C 19) 1.0965 0.000010 -0.0000 1.0965
80. B(H 66,C 21) 1.0844 0.000691 -0.0010 1.0834
81. B(H 67,C 23) 1.0857 0.000770 -0.0012 1.0845
82. B(H 68,C 25) 1.0834 0.000318 -0.0005 1.0829
83. B(H 69,C 26) 1.0812 0.000075 -0.0001 1.0811
84. B(H 70,C 33) 1.1074 0.000495 -0.0007 1.1067
85. A(C 1,C 0,C 27) 121.42 -0.000701 0.08 121.50
86. A(C 27,C 0,H 43) 118.26 0.000792 -0.10 118.16
87. A(C 1,C 0,H 43) 119.82 -0.000094 0.02 119.84
88. A(C 0,C 1,C 2) 120.86 -0.001109 0.13 121.00
89. A(C 0,C 1,H 44) 120.01 0.000163 -0.01 120.01
90. A(C 2,C 1,H 44) 118.78 0.001150 -0.17 118.61
91. A(C 33,C 2,H 45) 114.38 0.000672 -0.16 114.22
92. A(C 3,C 2,C 33) 107.97 -0.001828 0.28 108.25
93. A(C 1,C 2,H 45) 104.53 -0.000639 0.13 104.65
94. A(C 1,C 2,C 33) 100.00 0.000328 0.10 100.10
95. A(C 1,C 2,C 3) 124.62 0.001913 -0.52 124.11
96. A(C 3,C 2,H 45) 105.70 -0.000267 0.13 105.83
97. A(C 2,C 3,C 4) 107.05 -0.002243 0.46 107.51
98. A(C 4,C 3,H 46) 109.52 0.002792 -0.52 109.00
99. A(C 2,C 3,H 47) 108.32 0.001637 -0.31 108.02
100. A(C 4,C 3,H 47) 111.02 -0.002295 0.39 111.41
101. A(C 2,C 3,H 46) 112.21 0.000301 -0.04 112.17
102. A(H 46,C 3,H 47) 108.73 -0.000281 0.03 108.76
103. A(C 3,C 4,H 48) 95.43 -0.003428 0.97 96.40
104. A(C 3,C 4,H 49) 124.72 0.005801 -1.18 123.54
105. A(C 5,C 4,H 48) 105.23 0.003542 -0.51 104.73
106. A(C 3,C 4,C 5) 104.87 -0.001379 0.23 105.10
107. A(H 48,C 4,H 49) 92.13 -0.007543 1.59 93.72
108. A(C 5,C 4,H 49) 125.52 -0.000582 0.04 125.55
109. A(C 4,C 5,C 6) 146.05 0.007265 -1.41 144.63
110. A(C 4,C 5,C 32) 98.16 -0.002194 0.62 98.78
111. A(C 6,C 5,C 32) 102.51 -0.006757 1.27 103.79
112. A(C 7,C 6,C 35) 106.20 -0.003540 0.71 106.91
113. A(C 5,C 6,C 35) 112.83 -0.001305 0.33 113.16
114. A(C 5,C 6,C 7) 118.32 0.001166 0.02 118.33
115. A(C 6,C 7,H 51) 111.14 -0.000677 0.24 111.38
116. A(C 8,C 7,H 50) 111.40 0.001615 -0.36 111.04
117. A(C 6,C 7,H 50) 111.59 0.001101 -0.22 111.36
118. A(C 6,C 7,C 8) 108.87 0.002590 -0.57 108.30
119. A(H 50,C 7,H 51) 106.14 -0.001021 0.23 106.37
120. A(C 8,C 7,H 51) 107.62 -0.003907 0.78 108.40
121. A(C 7,C 8,C 9) 106.66 -0.001784 0.42 107.07
122. A(C 9,C 8,H 52) 110.19 -0.001292 0.20 110.38
123. A(C 7,C 8,H 52) 111.83 0.002840 -0.49 111.34
124. A(C 9,C 8,H 53) 109.67 0.000270 -0.04 109.62
125. A(H 52,C 8,H 53) 108.60 -0.000263 0.04 108.63
126. A(C 7,C 8,H 53) 109.88 0.000198 -0.11 109.77
127. A(C 8,C 9,H 55) 114.44 0.000094 -0.05 114.39
128. A(C 10,C 9,H 55) 112.33 -0.001345 0.33 112.66
129. A(C 8,C 9,C 10) 109.10 -0.003349 0.66 109.76
130. A(C 10,C 9,H 54) 106.33 0.005133 -1.01 105.32
131. A(C 8,C 9,H 54) 108.13 0.002423 -0.44 107.69
132. A(H 54,C 9,H 55) 106.07 -0.002252 0.39 106.46
133. A(C 11,C 10,C 35) 112.83 0.001896 -0.14 112.69
134. A(C 9,C 10,C 35) 114.00 0.000721 0.09 114.09
135. A(C 9,C 10,C 11) 116.52 -0.007072 1.24 117.76
136. A(C 10,C 11,C 37) 114.85 -0.006257 1.14 115.98
137. A(C 12,C 11,C 37) 123.38 0.002914 -0.41 122.97
138. A(C 10,C 11,C 12) 116.56 0.000455 0.04 116.60
139. A(H 56,C 12,H 57) 104.57 -0.001309 0.24 104.80
140. A(C 13,C 12,H 57) 108.83 -0.001581 0.33 109.16
141. A(C 11,C 12,C 13) 115.34 -0.002430 0.34 115.68
142. A(C 11,C 12,H 57) 107.48 0.001082 -0.08 107.39
143. A(C 13,C 12,H 56) 111.10 0.002820 -0.51 110.59
144. A(C 11,C 12,H 56) 108.92 0.001425 -0.29 108.63
145. A(C 12,C 13,C 14) 115.92 0.000915 -0.15 115.77
146. A(H 58,C 13,H 59) 106.56 0.000357 -0.05 106.51
147. A(C 12,C 13,H 59) 109.37 -0.001003 0.12 109.49
148. A(C 14,C 13,H 59) 109.20 0.001825 -0.35 108.86
149. A(C 14,C 13,H 58) 107.15 -0.000639 0.13 107.28
150. A(C 12,C 13,H 58) 108.22 -0.001518 0.31 108.52
151. A(C 13,C 14,C 15) 117.08 -0.000470 0.08 117.16
152. A(C 15,C 14,C 38) 119.67 0.000259 -0.04 119.63
153. A(C 13,C 14,C 38) 122.97 0.000069 -0.00 122.97
154. A(C 14,C 15,C 16) 120.45 -0.000992 0.15 120.60
155. A(C 16,C 15,H 60) 119.80 0.000337 -0.05 119.76
156. A(C 14,C 15,H 60) 119.73 0.000636 -0.10 119.63
157. A(C 15,C 16,H 61) 119.21 -0.001171 0.18 119.39
158. A(C 17,C 16,H 61) 119.93 0.000803 -0.13 119.80
159. A(C 15,C 16,C 17) 120.83 0.000321 -0.04 120.79
160. A(C 18,C 17,C 39) 121.65 -0.002536 0.38 122.03
161. A(C 16,C 17,C 39) 120.27 0.001689 -0.25 120.01
162. A(C 16,C 17,C 18) 118.07 0.000862 -0.13 117.94
163. A(C 19,C 18,H 62) 108.58 0.000423 -0.07 108.51
164. A(C 19,C 18,H 63) 110.23 -0.000415 0.07 110.30
165. A(H 62,C 18,H 63) 105.51 -0.000540 0.12 105.62
166. A(C 17,C 18,H 63) 108.90 0.000212 -0.05 108.85
167. A(C 17,C 18,H 62) 106.41 -0.000118 0.00 106.41
168. A(C 17,C 18,C 19) 116.59 0.000359 -0.06 116.53
169. A(C 20,C 19,H 65) 107.19 0.000607 -0.13 107.06
170. A(C 20,C 19,H 64) 109.68 0.001208 -0.24 109.45
171. A(C 18,C 19,C 20) 116.81 0.001632 -0.23 116.57
172. A(C 18,C 19,H 64) 109.38 -0.002133 0.35 109.72
173. A(H 64,C 19,H 65) 106.12 0.000404 -0.04 106.08
174. A(C 18,C 19,H 65) 107.09 -0.001816 0.32 107.41
175. A(C 19,C 20,C 21) 118.60 0.002739 -0.39 118.20
176. A(C 21,C 20,C 40) 120.81 -0.000231 0.02 120.84
177. A(C 19,C 20,C 40) 120.59 -0.002491 0.37 120.96
178. A(C 20,C 21,C 22) 123.12 0.002905 -0.41 122.71
179. A(C 22,C 21,H 66) 118.15 -0.000825 0.11 118.26
180. A(C 20,C 21,H 66) 118.72 -0.002136 0.32 119.04
181. A(C 21,C 22,C 23) 125.18 0.007657 -1.17 124.01
182. A(C 23,C 22,C 42) 118.77 -0.004969 0.74 119.51
183. A(C 21,C 22,C 42) 116.05 -0.002675 0.44 116.48
184. A(C 22,C 23,C 24) 124.17 0.006579 -1.00 123.17
185. A(C 24,C 23,H 67) 117.70 -0.004198 0.65 118.35
186. A(C 22,C 23,H 67) 118.13 -0.002394 0.36 118.49
187. A(C 23,C 24,C 29) 116.47 -0.003358 0.55 117.02
188. A(C 23,C 24,C 25) 127.72 0.007874 -1.25 126.47
189. A(C 25,C 24,C 29) 115.80 -0.004506 0.70 116.51
190. A(C 24,C 25,C 26) 124.04 0.004066 -0.60 123.44
191. A(C 26,C 25,H 68) 117.50 -0.004050 0.62 118.12
192. A(C 24,C 25,H 68) 118.36 0.000040 -0.03 118.33
193. A(C 25,C 26,C 27) 120.12 -0.000151 0.05 120.16
194. A(C 27,C 26,H 69) 119.72 -0.000729 0.09 119.81
195. A(C 25,C 26,H 69) 120.07 0.000789 -0.12 119.95
196. A(C 26,C 27,C 28) 115.46 -0.004262 0.67 116.13
197. A(C 0,C 27,C 28) 114.86 0.002180 -0.22 114.64
198. A(C 0,C 27,C 26) 128.93 0.002171 -0.47 128.46
199. A(C 29,C 28,C 33) 120.78 -0.000434 0.05 120.84
200. A(C 27,C 28,C 33) 113.23 -0.003834 0.64 113.87
201. A(C 27,C 28,C 29) 125.98 0.004285 -0.69 125.29
202. A(C 28,C 29,C 30) 122.31 0.003016 -0.43 121.88
203. A(C 24,C 29,C 30) 119.73 -0.003200 0.47 120.20
204. A(C 24,C 29,C 28) 117.96 0.000210 -0.04 117.92
205. A(C 31,C 30,C 42) 118.29 -0.003966 0.61 118.90
206. A(C 29,C 30,C 42) 122.53 0.006056 -0.91 121.63
207. A(C 29,C 30,C 31) 118.98 -0.002374 0.38 119.36
208. A(C 32,C 31,C 34) 120.69 -0.002069 0.36 121.05
209. A(C 30,C 31,C 34) 121.45 0.002877 -0.50 120.95
210. A(C 30,C 31,C 32) 117.14 -0.001057 0.22 117.36
211. A(C 31,C 32,C 33) 126.55 0.004335 -0.76 125.79
212. A(C 5,C 32,C 33) 117.12 -0.005936 0.98 118.11
213. A(C 5,C 32,C 31) 111.29 0.002328 -0.40 110.90
214. A(C 28,C 33,C 32) 111.34 -0.004484 0.77 112.11
215. A(C 2,C 33,C 32) 116.96 0.005319 -0.89 116.07
216. A(C 2,C 33,C 28) 110.29 0.002073 -0.53 109.77
217. A(C 32,C 33,H 70) 103.59 -0.004535 0.92 104.51
218. A(C 28,C 33,H 70) 109.94 0.001047 -0.11 109.82
219. A(C 2,C 33,H 70) 104.11 0.000383 -0.07 104.04
220. A(C 35,C 34,C 36) 118.29 -0.000817 0.17 118.46
221. A(C 31,C 34,C 36) 118.95 0.002060 -0.24 118.71
222. A(C 31,C 34,C 35) 118.83 -0.003128 0.52 119.36
223. A(C 10,C 35,C 34) 115.77 -0.003458 0.68 116.45
224. A(C 6,C 35,C 34) 110.06 0.000619 -0.03 110.04
225. A(C 6,C 35,C 10) 119.56 -0.000814 0.26 119.82
226. A(C 37,C 36,C 41) 121.59 0.003128 -0.48 121.11
227. A(C 34,C 36,C 41) 118.83 -0.004393 0.66 119.49
228. A(C 34,C 36,C 37) 118.96 0.000863 -0.08 118.89
229. A(C 36,C 37,C 38) 118.78 -0.000172 0.07 118.85
230. A(C 11,C 37,C 38) 120.05 -0.001059 0.12 120.18
231. A(C 11,C 37,C 36) 119.54 0.000675 -0.05 119.49
232. A(C 37,C 38,C 39) 119.11 -0.001382 0.20 119.31
233. A(C 14,C 38,C 39) 119.94 0.001245 -0.17 119.76
234. A(C 14,C 38,C 37) 120.40 -0.000079 0.02 120.42
235. A(C 38,C 39,C 40) 120.68 0.000638 -0.11 120.57
236. A(C 17,C 39,C 40) 120.54 0.001889 -0.25 120.29
237. A(C 17,C 39,C 38) 118.39 -0.002676 0.40 118.79
238. A(C 39,C 40,C 41) 120.21 0.001083 -0.15 120.06
239. A(C 20,C 40,C 41) 118.42 -0.002034 0.32 118.73
240. A(C 20,C 40,C 39) 121.04 0.000802 -0.13 120.90
241. A(C 40,C 41,C 42) 119.83 0.001310 -0.14 119.69
242. A(C 36,C 41,C 42) 121.22 0.001953 -0.32 120.90
243. A(C 36,C 41,C 40) 118.78 -0.003504 0.52 119.30
244. A(C 30,C 42,C 41) 120.95 0.001259 -0.16 120.79
245. A(C 22,C 42,C 41) 121.01 0.000217 -0.09 120.92
246. A(C 22,C 42,C 30) 117.90 -0.001627 0.29 118.19
247. D(C 2,C 1,C 0,C 27) 13.88 0.004049 -0.98 12.90
248. D(H 44,C 1,C 0,C 27) -159.33 0.001944 -0.50 -159.84
249. D(H 44,C 1,C 0,H 43) 12.39 0.001988 -0.53 11.86
250. D(C 2,C 1,C 0,H 43) -174.39 0.004092 -1.01 -175.40
251. D(C 3,C 2,C 1,H 44) -37.17 -0.002890 0.66 -36.50
252. D(C 33,C 2,C 1,C 0) 29.37 -0.003878 0.98 30.35
253. D(C 33,C 2,C 1,H 44) -157.33 -0.001862 0.51 -156.82
254. D(H 45,C 2,C 1,H 44) 84.07 -0.002503 0.60 84.66
255. D(H 45,C 2,C 1,C 0) -89.23 -0.004518 1.06 -88.17
256. D(C 3,C 2,C 1,C 0) 149.53 -0.004906 1.13 150.66
257. D(H 46,C 3,C 2,C 33) -168.16 0.003134 -0.80 -168.96
258. D(C 4,C 3,C 2,C 33) -47.98 0.005292 -1.16 -49.14
259. D(C 4,C 3,C 2,C 1) -164.46 0.005186 -1.21 -165.67
260. D(H 47,C 3,C 2,C 33) 71.81 0.002211 -0.61 71.20
261. D(H 46,C 3,C 2,C 1) 75.36 0.003027 -0.85 74.51
262. D(H 47,C 3,C 2,H 45) -165.38 0.001861 -0.58 -165.95
263. D(C 4,C 3,C 2,H 45) 74.83 0.004942 -1.13 73.70
264. D(H 47,C 3,C 2,C 1) -44.67 0.002105 -0.66 -45.33
265. D(H 46,C 3,C 2,H 45) -45.34 0.002784 -0.77 -46.11
266. D(H 48,C 4,C 3,C 2) -31.92 -0.001958 0.16 -31.76
267. D(C 5,C 4,C 3,C 2) 75.43 0.000456 -0.03 75.40
268. D(H 48,C 4,C 3,H 47) -149.97 -0.001320 0.06 -149.91
269. D(H 49,C 4,C 3,C 2) -128.31 0.008734 -2.36 -130.67
270. D(H 49,C 4,C 3,H 46) -6.43 0.009359 -2.42 -8.85
271. D(H 49,C 4,C 3,H 47) 113.65 0.009372 -2.47 111.18
272. D(C 5,C 4,C 3,H 46) -162.69 0.001081 -0.10 -162.78
273. D(C 5,C 4,C 3,H 47) -42.61 0.001094 -0.14 -42.75
274. D(H 48,C 4,C 3,H 46) 89.96 -0.001333 0.10 90.06
275. D(C 6,C 5,C 4,H 48) -105.18 -0.002709 0.50 -104.68
276. D(C 6,C 5,C 4,H 49) -1.20 -0.010021 2.19 1.00
277. D(C 6,C 5,C 4,C 3) 154.81 0.000328 -0.48 154.33
278. D(C 32,C 5,C 4,H 48) 22.05 -0.012520 2.83 24.88
279. D(C 32,C 5,C 4,H 49) 126.03 -0.019832 4.52 130.56
280. D(C 32,C 5,C 4,C 3) -77.96 -0.009483 1.85 -76.11
281. D(C 35,C 6,C 5,C 4) 51.18 -0.015312 3.43 54.60
282. D(C 35,C 6,C 5,C 32) -74.99 -0.006734 1.27 -73.72
283. D(C 7,C 6,C 5,C 4) 175.97 -0.020618 4.78 180.75
284. D(C 7,C 6,C 5,C 32) 49.80 -0.012040 2.62 52.43
285. D(H 51,C 7,C 6,C 35) 60.16 -0.001048 0.15 60.30
286. D(H 50,C 7,C 6,C 5) 50.43 0.002050 -0.65 49.78
287. D(C 8,C 7,C 6,C 35) -58.21 0.002535 -0.59 -58.81
288. D(C 8,C 7,C 6,C 5) 173.80 0.006644 -1.70 172.10
289. D(H 51,C 7,C 6,C 5) -67.83 0.003060 -0.96 -68.79
290. D(H 50,C 7,C 6,C 35) 178.42 -0.002059 0.46 178.88
291. D(H 53,C 8,C 7,H 51) -172.52 0.000544 -0.17 -172.69
292. D(H 53,C 8,C 7,H 50) 71.53 0.003202 -0.71 70.81
293. D(H 52,C 8,C 7,H 51) 66.81 -0.001127 0.19 67.00
294. D(H 52,C 8,C 7,C 6) -172.63 -0.002746 0.61 -172.02
295. D(H 52,C 8,C 7,H 50) -49.15 0.001530 -0.35 -49.50
296. D(C 9,C 8,C 7,H 51) -53.72 -0.000057 -0.04 -53.76
297. D(H 53,C 8,C 7,C 6) -51.95 -0.001075 0.25 -51.70
298. D(C 9,C 8,C 7,H 50) -169.67 0.002601 -0.58 -170.26
299. D(C 9,C 8,C 7,C 6) 66.85 -0.001676 0.38 67.23
300. D(H 55,C 9,C 8,H 53) -68.86 0.000717 -0.11 -68.98
301. D(H 55,C 9,C 8,C 7) 172.20 0.001360 -0.20 172.00
302. D(H 55,C 9,C 8,H 52) 50.62 -0.000238 0.03 50.65
303. D(H 54,C 9,C 8,H 52) -67.33 0.000868 -0.13 -67.46
304. D(H 54,C 9,C 8,H 53) 173.18 0.001823 -0.27 172.92
305. D(C 10,C 9,C 8,H 53) 57.94 -0.003785 0.80 58.74
306. D(H 54,C 9,C 8,C 7) 54.24 0.002465 -0.35 53.89
307. D(C 10,C 9,C 8,H 52) 177.43 -0.004740 0.94 178.36
308. D(C 10,C 9,C 8,C 7) -61.00 -0.003142 0.71 -60.29
309. D(C 11,C 10,C 9,C 8) -174.84 0.006427 -1.24 -176.08
310. D(C 11,C 10,C 9,H 54) 68.76 0.002532 -0.54 68.22
311. D(C 35,C 10,C 9,H 55) 178.98 0.006902 -1.76 177.21
312. D(C 35,C 10,C 9,C 8) 50.98 0.010452 -2.42 48.56
313. D(C 11,C 10,C 9,H 55) -46.85 0.002877 -0.58 -47.43
314. D(C 35,C 10,C 9,H 54) -65.41 0.006557 -1.72 -67.14
315. D(C 37,C 11,C 10,C 35) 48.33 0.009191 -2.09 46.24
316. D(C 37,C 11,C 10,C 9) -86.36 0.013627 -3.35 -89.71
317. D(C 12,C 11,C 10,C 35) -156.24 0.003544 -0.68 -156.92
318. D(C 12,C 11,C 10,C 9) 69.07 0.007979 -1.95 67.13
319. D(H 57,C 12,C 11,C 37) 137.33 -0.004582 1.03 138.36
320. D(H 57,C 12,C 11,C 10) -15.81 0.004115 -1.03 -16.84
321. D(H 56,C 12,C 11,C 37) -109.92 -0.004869 1.12 -108.80
322. D(H 56,C 12,C 11,C 10) 96.94 0.003828 -0.94 96.00
323. D(C 13,C 12,C 11,C 37) 15.77 -0.001750 0.45 16.22
324. D(C 13,C 12,C 11,C 10) -137.37 0.006947 -1.61 -138.97
325. D(H 59,C 13,C 12,H 56) -14.46 0.001389 -0.38 -14.84
326. D(H 58,C 13,C 12,H 57) -15.56 0.001394 -0.34 -15.91
327. D(H 58,C 13,C 12,H 56) -130.17 0.002335 -0.55 -130.72
328. D(H 58,C 13,C 12,C 11) 105.27 -0.000047 0.01 105.28
329. D(H 59,C 13,C 12,C 11) -139.02 -0.000992 0.18 -138.84
330. D(C 14,C 13,C 12,H 57) -135.91 0.002760 -0.65 -136.55
331. D(C 14,C 13,C 12,H 56) 109.49 0.003701 -0.85 108.64
332. D(H 59,C 13,C 12,H 57) 100.14 0.000449 -0.17 99.97
333. D(C 14,C 13,C 12,C 11) -15.07 0.001319 -0.29 -15.37
334. D(C 38,C 14,C 13,H 58) -111.94 0.002326 -0.51 -112.44
335. D(C 38,C 14,C 13,H 59) 133.02 0.001326 -0.34 132.67
336. D(C 15,C 14,C 13,H 58) 62.01 0.000783 -0.13 61.88
337. D(C 15,C 14,C 13,H 59) -53.03 -0.000217 0.03 -53.01
338. D(C 38,C 14,C 13,C 12) 8.98 0.000485 -0.11 8.87
339. D(C 15,C 14,C 13,C 12) -177.07 -0.001057 0.26 -176.81
340. D(H 60,C 15,C 14,C 38) 176.76 -0.000780 0.19 176.95
341. D(H 60,C 15,C 14,C 13) 2.60 0.000719 -0.17 2.43
342. D(C 16,C 15,C 14,C 38) -1.87 0.000119 -0.03 -1.90
343. D(C 16,C 15,C 14,C 13) -176.03 0.001619 -0.39 -176.43
344. D(H 61,C 16,C 15,C 14) -177.98 -0.000444 0.11 -177.87
345. D(C 17,C 16,C 15,H 60) -174.46 0.001898 -0.45 -174.91
346. D(C 17,C 16,C 15,C 14) 4.17 0.001002 -0.23 3.94
347. D(H 61,C 16,C 15,H 60) 3.39 0.000452 -0.11 3.27
348. D(C 39,C 17,C 16,H 61) -178.25 0.000607 -0.14 -178.39
349. D(C 39,C 17,C 16,C 15) -0.41 -0.000892 0.21 -0.20
350. D(C 18,C 17,C 16,H 61) 3.23 -0.000004 0.01 3.23
351. D(C 18,C 17,C 16,C 15) -178.94 -0.001503 0.36 -178.58
352. D(H 63,C 18,C 17,C 39) 137.25 0.000904 -0.23 137.02
353. D(H 62,C 18,C 17,C 39) -109.45 0.000320 -0.12 -109.57
354. D(H 62,C 18,C 17,C 16) 69.05 0.001006 -0.27 68.78
355. D(H 63,C 18,C 17,C 16) -44.24 0.001590 -0.38 -44.63
356. D(C 19,C 18,C 17,C 39) 11.79 0.001008 -0.24 11.55
357. D(C 19,C 18,C 17,C 16) -169.70 0.001695 -0.39 -170.10
358. D(H 65,C 19,C 18,H 63) 117.54 -0.001174 0.23 117.77
359. D(H 65,C 19,C 18,C 17) -117.68 -0.000956 0.18 -117.50
360. D(H 64,C 19,C 18,H 63) 2.95 0.000375 -0.05 2.90
361. D(H 64,C 19,C 18,H 62) -112.17 0.001008 -0.18 -112.35
362. D(H 64,C 19,C 18,C 17) 127.73 0.000592 -0.09 127.64
363. D(C 20,C 19,C 18,H 63) -122.35 -0.000715 0.17 -122.18
364. D(H 65,C 19,C 18,H 62) 2.42 -0.000541 0.10 2.51
365. D(C 20,C 19,C 18,H 62) 122.53 -0.000082 0.03 122.56
366. D(C 20,C 19,C 18,C 17) 2.44 -0.000498 0.12 2.56
367. D(C 40,C 20,C 19,H 65) 105.26 -0.001173 0.26 105.52
368. D(C 40,C 20,C 19,H 64) -139.94 0.000239 0.01 -139.93
369. D(C 40,C 20,C 19,C 18) -14.80 -0.000344 0.09 -14.71
370. D(C 21,C 20,C 19,H 65) -74.07 -0.002736 0.62 -73.45
371. D(C 21,C 20,C 19,H 64) 40.73 -0.001323 0.37 41.10
372. D(C 21,C 20,C 19,C 18) 165.87 -0.001906 0.45 166.32
373. D(C 22,C 21,C 20,C 19) -179.51 0.003566 -0.86 -180.37
374. D(H 66,C 21,C 20,C 40) 179.83 -0.000882 0.18 180.01
375. D(H 66,C 21,C 20,C 19) -0.84 0.000669 -0.18 -1.02
376. D(C 22,C 21,C 20,C 40) 1.16 0.002016 -0.49 0.66
377. D(C 42,C 22,C 21,H 66) 173.45 -0.000565 0.14 173.59
378. D(C 42,C 22,C 21,C 20) -7.88 -0.003463 0.83 -7.05
379. D(C 23,C 22,C 21,H 66) -6.01 -0.002133 0.51 -5.51
380. D(C 23,C 22,C 21,C 20) 172.67 -0.005032 1.19 173.86
381. D(H 67,C 23,C 22,C 42) -176.82 -0.000587 0.09 -176.73
382. D(H 67,C 23,C 22,C 21) 2.62 0.001034 -0.28 2.34
383. D(C 24,C 23,C 22,C 42) 3.47 0.002587 -0.66 2.80
384. D(C 24,C 23,C 22,C 21) -177.09 0.004208 -1.03 -178.12
385. D(C 29,C 24,C 23,H 67) 173.10 -0.001511 0.35 173.45
386. D(C 29,C 24,C 23,C 22) -7.19 -0.004668 1.10 -6.10
387. D(C 25,C 24,C 23,H 67) -6.26 -0.002591 0.62 -5.64
388. D(C 25,C 24,C 23,C 22) 173.44 -0.005748 1.37 174.81
389. D(H 68,C 25,C 24,C 29) -177.65 0.001280 -0.33 -177.99
390. D(H 68,C 25,C 24,C 23) 1.71 0.002360 -0.60 1.11
391. D(C 26,C 25,C 24,C 29) -1.32 0.002178 -0.54 -1.86
392. D(C 26,C 25,C 24,C 23) 178.05 0.003258 -0.81 177.24
393. D(H 69,C 26,C 25,H 68) -6.06 -0.001449 0.37 -5.68
394. D(H 69,C 26,C 25,C 24) 177.58 -0.002476 0.60 178.17
395. D(C 27,C 26,C 25,H 68) 170.39 -0.003176 0.73 171.12
396. D(C 27,C 26,C 25,C 24) -5.98 -0.004202 0.95 -5.03
397. D(C 28,C 27,C 26,H 69) -174.72 0.000301 -0.07 -174.79
398. D(C 28,C 27,C 26,C 25) 8.82 0.001967 -0.40 8.41
399. D(C 0,C 27,C 26,H 69) 15.81 -0.000444 0.08 15.90
400. D(C 0,C 27,C 26,C 25) -160.65 0.001222 -0.26 -160.90
401. D(C 28,C 27,C 0,H 43) 163.62 -0.002159 0.50 164.12
402. D(C 28,C 27,C 0,C 1) -24.53 -0.002185 0.48 -24.05
403. D(C 26,C 27,C 0,H 43) -26.86 -0.001980 0.42 -26.44
404. D(C 26,C 27,C 0,C 1) 144.99 -0.002006 0.40 145.39
405. D(C 33,C 28,C 27,C 26) 175.59 -0.000427 0.14 175.73
406. D(C 33,C 28,C 27,C 0) -13.43 0.000327 -0.03 -13.46
407. D(C 29,C 28,C 27,C 26) -5.04 0.001373 -0.35 -5.39
408. D(C 29,C 28,C 27,C 0) 165.95 0.002127 -0.52 165.42
409. D(C 30,C 29,C 28,C 33) -1.97 -0.003645 0.76 -1.20
410. D(C 30,C 29,C 28,C 27) 178.70 -0.005554 1.29 179.99
411. D(C 24,C 29,C 28,C 33) 177.31 -0.001283 0.19 177.50
412. D(C 24,C 29,C 28,C 27) -2.02 -0.003192 0.72 -1.30
413. D(C 30,C 29,C 24,C 25) -175.55 0.003608 -0.76 -176.31
414. D(C 30,C 29,C 24,C 23) 5.01 0.002578 -0.54 4.47
415. D(C 28,C 29,C 24,C 25) 5.16 0.001263 -0.22 4.93
416. D(C 28,C 29,C 24,C 23) -174.28 0.000233 -0.00 -174.28
417. D(C 42,C 30,C 29,C 28) 179.93 0.003136 -0.82 179.11
418. D(C 42,C 30,C 29,C 24) 0.67 0.000708 -0.24 0.43
419. D(C 31,C 30,C 29,C 28) -5.24 -0.000821 0.13 -5.11
420. D(C 31,C 30,C 29,C 24) 175.50 -0.003249 0.71 176.20
421. D(C 34,C 31,C 30,C 42) 3.89 0.001640 -0.36 3.53
422. D(C 34,C 31,C 30,C 29) -171.16 0.004907 -1.11 -172.26
423. D(C 32,C 31,C 30,C 42) 174.22 -0.000236 0.18 174.40
424. D(C 32,C 31,C 30,C 29) -0.82 0.003031 -0.57 -1.40
425. D(C 33,C 32,C 31,C 34) -174.38 -0.001253 0.41 -173.97
426. D(C 33,C 32,C 31,C 30) 15.21 0.000102 -0.02 15.19
427. D(C 5,C 32,C 31,C 34) -20.46 -0.001118 0.21 -20.25
428. D(C 5,C 32,C 31,C 30) 169.12 0.000237 -0.22 168.91
429. D(C 33,C 32,C 5,C 6) -142.48 0.007532 -1.50 -143.98
430. D(C 33,C 32,C 5,C 4) 64.62 0.005059 -1.06 63.56
431. D(C 31,C 32,C 5,C 6) 60.91 0.004709 -0.91 60.00
432. D(C 31,C 32,C 5,C 4) -92.00 0.002235 -0.47 -92.46
433. D(H 70,C 33,C 32,C 5) 68.19 -0.002350 0.60 68.79
434. D(C 28,C 33,C 32,C 31) -21.11 -0.003685 0.76 -20.36
435. D(C 28,C 33,C 32,C 5) -173.70 -0.005876 1.28 -172.43
436. D(C 2,C 33,C 32,C 5) -45.65 -0.002414 0.46 -45.19
437. D(H 70,C 33,C 28,C 29) 127.76 -0.002739 0.51 128.27
438. D(H 70,C 33,C 28,C 27) -52.83 -0.001009 0.07 -52.76
439. D(C 32,C 33,C 28,C 29) 13.55 0.004733 -0.95 12.60
440. D(C 32,C 33,C 28,C 27) -167.04 0.006463 -1.39 -168.43
441. D(C 2,C 33,C 28,C 29) -118.00 -0.000512 0.05 -117.96
442. D(C 2,C 33,C 28,C 27) 61.41 0.001218 -0.39 61.02
443. D(H 70,C 33,C 2,H 45) 163.37 0.000866 -0.16 163.21
444. D(H 70,C 33,C 2,C 3) -79.29 -0.000305 0.10 -79.19
445. D(H 70,C 33,C 2,C 1) 52.30 0.001179 -0.31 51.99
446. D(C 32,C 33,C 2,H 45) -83.08 -0.001806 0.50 -82.58
447. D(C 32,C 33,C 2,C 3) 34.27 -0.002976 0.76 35.02
448. D(C 2,C 33,C 32,C 31) 106.94 -0.000223 -0.06 106.88
449. D(C 32,C 33,C 2,C 1) 165.85 -0.001493 0.35 166.20
450. D(C 28,C 33,C 2,H 45) 45.48 -0.001565 0.28 45.75
451. D(C 28,C 33,C 2,C 3) 162.82 -0.002735 0.53 163.35
452. D(H 70,C 33,C 32,C 31) -139.21 -0.000159 0.07 -139.14
453. D(C 28,C 33,C 2,C 1) -65.59 -0.001252 0.13 -65.46
454. D(C 36,C 34,C 31,C 32) -169.47 0.001517 -0.48 -169.95
455. D(C 36,C 34,C 31,C 30) 0.52 -0.000305 0.05 0.58
456. D(C 35,C 34,C 31,C 32) -12.15 -0.003858 0.75 -11.40
457. D(C 35,C 34,C 31,C 30) 157.85 -0.005679 1.28 159.12
458. D(C 10,C 35,C 34,C 31) -137.64 0.005772 -1.37 -139.01
459. D(C 6,C 35,C 34,C 36) 159.26 -0.003365 0.82 160.08
460. D(C 6,C 35,C 34,C 31) 1.79 0.001316 -0.26 1.52
461. D(C 34,C 35,C 10,C 11) -48.18 -0.008434 1.88 -46.30
462. D(C 34,C 35,C 10,C 9) 87.69 -0.016426 3.72 91.42
463. D(C 6,C 35,C 10,C 11) 176.43 -0.003978 0.77 177.20
464. D(C 6,C 35,C 10,C 9) -47.69 -0.011970 2.62 -45.08
465. D(C 34,C 35,C 6,C 7) -87.93 0.007622 -1.78 -89.71
466. D(C 34,C 35,C 6,C 5) 43.23 0.005300 -0.95 42.28
467. D(C 10,C 35,C 6,C 7) 49.74 0.001783 -0.43 49.32
468. D(C 10,C 35,C 34,C 36) 19.83 0.001091 -0.29 19.54
469. D(C 10,C 35,C 6,C 5) -179.09 -0.000540 0.40 -178.70
470. D(C 41,C 36,C 34,C 35) -162.47 0.004618 -1.03 -163.50
471. D(C 41,C 36,C 34,C 31) -5.02 -0.001257 0.29 -4.74
472. D(C 37,C 36,C 34,C 35) 8.68 0.002027 -0.40 8.27
473. D(C 37,C 36,C 34,C 31) 166.12 -0.003848 0.91 167.03
474. D(C 38,C 37,C 36,C 34) -173.66 0.002472 -0.60 -174.26
475. D(C 11,C 37,C 36,C 41) 162.68 -0.003476 0.78 163.46
476. D(C 11,C 37,C 36,C 34) -8.21 -0.000113 -0.00 -8.21
477. D(C 38,C 37,C 11,C 12) -8.68 0.000728 -0.23 -8.91
478. D(C 38,C 37,C 11,C 10) 144.87 -0.006259 1.52 146.39
479. D(C 36,C 37,C 11,C 12) -173.94 0.003212 -0.82 -174.76
480. D(C 38,C 37,C 36,C 41) -2.77 -0.000891 0.18 -2.59
481. D(C 36,C 37,C 11,C 10) -20.39 -0.003775 0.93 -19.46
482. D(C 39,C 38,C 37,C 36) -5.05 -0.000353 0.10 -4.95
483. D(C 39,C 38,C 37,C 11) -170.42 0.001987 -0.47 -170.90
484. D(C 14,C 38,C 37,C 36) 166.37 -0.001896 0.46 166.82
485. D(C 14,C 38,C 37,C 11) 0.99 0.000444 -0.11 0.88
486. D(C 39,C 38,C 14,C 15) -4.04 -0.001359 0.31 -3.73
487. D(C 39,C 38,C 14,C 13) 169.76 -0.002982 0.70 170.46
488. D(C 37,C 38,C 14,C 15) -175.39 0.000423 -0.09 -175.48
489. D(C 37,C 38,C 14,C 13) -1.59 -0.001200 0.30 -1.29
490. D(C 40,C 39,C 38,C 14) -165.24 0.002472 -0.57 -165.82
491. D(C 17,C 39,C 38,C 37) 179.07 -0.000402 0.09 179.16
492. D(C 17,C 39,C 38,C 14) 7.61 0.001248 -0.29 7.32
493. D(C 40,C 39,C 17,C 18) -14.06 -0.000771 0.18 -13.88
494. D(C 40,C 39,C 17,C 16) 167.47 -0.001458 0.33 167.80
495. D(C 38,C 39,C 17,C 18) 173.07 0.000543 -0.12 172.95
496. D(C 40,C 39,C 38,C 37) 6.21 0.000822 -0.19 6.02
497. D(C 38,C 39,C 17,C 16) -5.40 -0.000144 0.04 -5.36
498. D(C 41,C 40,C 20,C 21) 6.30 0.000985 -0.22 6.08
499. D(C 41,C 40,C 20,C 19) -173.01 -0.000632 0.14 -172.88
500. D(C 39,C 40,C 20,C 21) -167.07 0.002385 -0.54 -167.62
501. D(C 39,C 40,C 20,C 19) 13.61 0.000768 -0.19 13.43
502. D(C 41,C 40,C 39,C 38) 0.55 -0.000183 0.03 0.58
503. D(C 41,C 40,C 39,C 17) -172.16 0.001395 -0.31 -172.46
504. D(C 20,C 40,C 39,C 38) 173.80 -0.001813 0.40 174.20
505. D(C 20,C 40,C 39,C 17) 1.10 -0.000235 0.06 1.16
506. D(C 42,C 41,C 40,C 39) 166.88 -0.003697 0.87 167.75
507. D(C 42,C 41,C 40,C 20) -6.55 -0.002292 0.55 -6.00
508. D(C 36,C 41,C 40,C 39) -8.28 -0.000600 0.16 -8.11
509. D(C 36,C 41,C 40,C 20) 178.29 0.000805 -0.16 178.13
510. D(C 42,C 41,C 36,C 37) -165.60 0.004441 -1.01 -166.61
511. D(C 42,C 41,C 36,C 34) 5.30 0.001546 -0.31 4.99
512. D(C 40,C 41,C 36,C 37) 9.48 0.001262 -0.29 9.19
513. D(C 40,C 41,C 36,C 34) -179.61 -0.001633 0.40 -179.21
514. D(C 30,C 42,C 41,C 36) -0.83 -0.000334 0.02 -0.81
515. D(C 22,C 42,C 41,C 40) -0.34 0.000718 -0.18 -0.52
516. D(C 22,C 42,C 41,C 36) 174.69 -0.002726 0.60 175.30
517. D(C 41,C 42,C 30,C 31) -3.71 -0.001308 0.32 -3.39
518. D(C 41,C 42,C 30,C 29) 171.15 -0.005165 1.25 172.39
519. D(C 22,C 42,C 30,C 31) -179.37 0.000937 -0.22 -179.60
520. D(C 22,C 42,C 30,C 29) -4.52 -0.002920 0.70 -3.81
521. D(C 41,C 42,C 22,C 23) -173.13 0.003439 -0.76 -173.89
522. D(C 41,C 42,C 22,C 21) 7.37 0.001905 -0.45 6.93
523. D(C 30,C 42,C 22,C 23) 2.53 0.001240 -0.23 2.30
524. D(C 30,C 42,C 41,C 40) -175.87 0.003111 -0.77 -176.63
525. D(C 30,C 42,C 22,C 21) -176.96 -0.000294 0.09 -176.88
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.084228 -2.804263 3.688614
C 5.785932 -1.561687 3.263234
C 6.858680 -0.486219 3.172313
C 6.832465 0.693946 2.147458
C 8.263574 1.339691 2.135200
C 9.115254 0.383738 1.366530
C 10.260930 0.261404 0.581453
C 10.623030 -1.130367 0.025396
C 11.796577 -0.966235 -0.954902
C 13.007222 -0.540461 -0.135314
C 12.718160 0.762894 0.556910
C 13.776664 1.372347 1.312942
C 14.948904 1.878147 0.534748
C 16.324548 1.614495 1.158059
C 16.319902 1.217008 2.607911
C 17.546767 1.038732 3.216696
C 17.626114 0.601160 4.529630
C 16.489308 0.257934 5.228632
C 16.646374 -0.177023 6.657891
C 15.404231 -0.773119 7.333391
C 14.179542 -0.914475 6.480029
C 13.157476 -1.688168 6.943437
C 11.957865 -1.881313 6.221169
C 10.950150 -2.760169 6.606620
C 9.788411 -2.966366 5.858094
C 8.769738 -3.914716 6.126966
C 7.626834 -4.028131 5.378877
C 7.363444 -3.105652 4.338665
C 8.386077 -2.235329 4.026111
C 9.594642 -2.129178 4.717191
C 10.597265 -1.208829 4.331560
C 10.418998 -0.432688 3.131668
C 9.285240 -0.653593 2.404648
C 8.095565 -1.362206 2.869643
C 11.493921 0.399746 2.610833
C 11.474121 0.790266 1.241086
C 12.728095 0.424193 3.300560
C 13.860574 1.001381 2.661646
C 15.146226 0.914298 3.312119
C 15.230121 0.353381 4.612922
C 14.076542 -0.240844 5.227875
C 12.857303 -0.281895 4.539359
C 11.793337 -1.095602 5.034184
H 5.324957 -3.573877 3.675606
H 4.756474 -1.281459 3.092494
H 6.868887 -0.018264 4.169720
H 6.102369 1.456196 2.415766
H 6.570169 0.285382 1.169767
H 8.501473 1.133840 3.201975
H 8.440891 2.412494 2.227649
H 9.766122 -1.598706 -0.463013
H 10.933175 -1.811819 0.824446
H 12.004820 -1.897315 -1.485227
H 11.559700 -0.193463 -1.687460
H 13.139787 -1.273297 0.670012
H 13.945745 -0.521514 -0.694125
H 14.809540 2.948020 0.348437
H 14.908346 1.413622 -0.456623
H 16.810300 0.806154 0.600347
H 16.955310 2.498413 1.036346
H 18.452755 1.224774 2.657669
H 18.595422 0.501500 4.997984
H 16.955312 0.711835 7.219884
H 17.485967 -0.874272 6.724793
H 15.653515 -1.740620 7.774966
H 15.138991 -0.116654 8.170653
H 13.266975 -2.186965 7.898937
H 11.068145 -3.307142 7.535629
H 8.870284 -4.542384 7.003646
H 6.899879 -4.792313 5.616312
H 7.783030 -1.977910 2.004759
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.497524 -5.299289 6.970470
1 C 6.0000 0 12.011 10.933827 -2.951160 6.166619
2 C 6.0000 0 12.011 12.961027 -0.918821 5.994803
3 C 6.0000 0 12.011 12.911488 1.311368 4.058107
4 C 6.0000 0 12.011 15.615893 2.531649 4.034943
5 C 6.0000 0 12.011 17.225333 0.725160 2.582367
6 C 6.0000 0 12.011 19.390347 0.493982 1.098788
7 C 6.0000 0 12.011 20.074617 -2.136083 0.047992
8 C 6.0000 0 12.011 22.292300 -1.825920 -1.804502
9 C 6.0000 0 12.011 24.580087 -1.021324 -0.255707
10 C 6.0000 0 12.011 24.033839 1.441661 1.052408
11 C 6.0000 0 12.011 26.034121 2.593360 2.481101
12 C 6.0000 0 12.011 28.249335 3.549184 1.010528
13 C 6.0000 0 12.011 30.848925 3.050954 2.188414
14 C 6.0000 0 12.011 30.840145 2.299812 4.928238
15 C 6.0000 0 12.011 33.158584 1.962918 6.078675
16 C 6.0000 0 12.011 33.308528 1.136028 8.559760
17 C 6.0000 0 12.011 31.160277 0.487425 9.880682
18 C 6.0000 0 12.011 31.457087 -0.334525 12.581590
19 C 6.0000 0 12.011 29.109778 -1.460983 13.858100
20 C 6.0000 0 12.011 26.795451 -1.728108 12.245481
21 C 6.0000 0 12.011 24.864026 -3.190175 13.121195
22 C 6.0000 0 12.011 22.597091 -3.555166 11.756305
23 C 6.0000 0 12.011 20.692785 -5.215963 12.484702
24 C 6.0000 0 12.011 18.497417 -5.605620 11.070193
25 C 6.0000 0 12.011 16.572403 -7.397741 11.578288
26 C 6.0000 0 12.011 14.412628 -7.612064 10.164605
27 C 6.0000 0 12.011 13.914892 -5.868831 8.198888
28 C 6.0000 0 12.011 15.847390 -4.224159 7.608247
29 C 6.0000 0 12.011 18.131245 -4.023562 8.914199
30 C 6.0000 0 12.011 20.025929 -2.284356 8.185462
31 C 6.0000 0 12.011 19.689052 -0.817661 5.917995
32 C 6.0000 0 12.011 17.546560 -1.235111 4.544126
33 C 6.0000 0 12.011 15.298401 -2.574196 5.422839
34 C 6.0000 0 12.011 21.720363 0.755410 4.933759
35 C 6.0000 0 12.011 21.682946 1.493387 2.345313
36 C 6.0000 0 12.011 24.052613 0.801608 6.237155
37 C 6.0000 0 12.011 26.192690 1.892337 5.029782
38 C 6.0000 0 12.011 28.622219 1.727773 6.258997
39 C 6.0000 0 12.011 28.780759 0.667794 8.717159
40 C 6.0000 0 12.011 26.600810 -0.455130 9.879251
41 C 6.0000 0 12.011 24.296782 -0.532704 8.578145
42 C 6.0000 0 12.011 22.286176 -2.070388 9.513230
43 H 1.0000 0 1.008 10.062710 -6.753648 6.945888
44 H 1.0000 0 1.008 8.988433 -2.421607 5.843966
45 H 1.0000 0 1.008 12.980316 -0.034514 7.879628
46 H 1.0000 0 1.008 11.531807 2.751812 4.565137
47 H 1.0000 0 1.008 12.415820 0.539293 2.210539
48 H 1.0000 0 1.008 16.065455 2.142647 6.050856
49 H 1.0000 0 1.008 15.950973 4.558952 4.209647
50 H 1.0000 0 1.008 18.455295 -3.021117 -0.874968
51 H 1.0000 0 1.008 20.660707 -3.423841 1.557977
52 H 1.0000 0 1.008 22.685822 -3.585407 -2.806672
53 H 1.0000 0 1.008 21.844667 -0.365593 -3.188837
54 H 1.0000 0 1.008 24.830598 -2.406182 1.266139
55 H 1.0000 0 1.008 26.353640 -0.985519 -1.311707
56 H 1.0000 0 1.008 27.985975 5.570950 0.658451
57 H 1.0000 0 1.008 28.172692 2.671358 -0.862892
58 H 1.0000 0 1.008 31.766863 1.523411 1.134491
59 H 1.0000 0 1.008 32.040893 4.721316 1.958410
60 H 1.0000 0 1.008 34.870653 2.314487 5.022267
61 H 1.0000 0 1.008 35.140255 0.947698 9.444820
62 H 1.0000 0 1.008 32.040897 1.345173 13.643604
63 H 1.0000 0 1.008 33.043689 -1.652135 12.708017
64 H 1.0000 0 1.008 29.580857 -3.289295 14.692557
65 H 1.0000 0 1.008 28.608548 -0.220444 15.440297
66 H 1.0000 0 1.008 25.070949 -4.132764 14.926827
67 H 1.0000 0 1.008 20.915763 -6.249592 14.240275
68 H 1.0000 0 1.008 16.762407 -8.583862 13.234973
69 H 1.0000 0 1.008 13.038881 -9.056158 10.613292
70 H 1.0000 0 1.008 14.707794 -3.737709 3.788445
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:14.295
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.47243138244577
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.1408852 -0.108141E+03 0.207E-01 0.72 0.0 T
2 -108.1406781 0.207120E-03 0.134E-01 0.71 1.0 T
3 -108.1373523 0.332585E-02 0.189E-01 0.72 1.0 T
4 -108.1402256 -0.287330E-02 0.109E-01 0.72 1.0 T
5 -108.1410093 -0.783743E-03 0.105E-02 0.72 1.1 T
6 -108.1410179 -0.862021E-05 0.407E-03 0.71 2.9 T
7 -108.1410185 -0.587815E-06 0.217E-03 0.71 5.5 T
8 -108.1410186 -0.792339E-07 0.101E-03 0.71 11.7 T
9 -108.1410186 -0.668466E-07 0.374E-04 0.71 31.7 T
10 -108.1410187 -0.962559E-08 0.156E-04 0.71 75.9 T
*** convergence criteria satisfied after 10 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6582468 -17.9118
... ... ... ...
94 2.0000 -0.3842287 -10.4554
95 2.0000 -0.3826626 -10.4128
96 2.0000 -0.3649588 -9.9310
97 2.0000 -0.3592659 -9.7761
98 2.0000 -0.3461815 -9.4201
99 2.0000 -0.3275972 -8.9144
100 2.0000 -0.3138441 -8.5401 (HOMO)
101 0.0000 -0.2875817 -7.8255 (LUMO)
102 -0.2773010 -7.5457
103 -0.2545422 -6.9264
104 -0.2419425 -6.5836
105 -0.2396906 -6.5223
... ... ...
200 0.7414218 20.1751
-------------------------------------------------------------
HL-Gap 0.0262625 Eh 0.7146 eV
Fermi-level -0.3007129 Eh -8.1828 eV
SCC (total) 0 d, 0 h, 0 min, 0.163 sec
SCC setup ... 0 min, 0.001 sec ( 0.401%)
Dispersion ... 0 min, 0.002 sec ( 1.022%)
classical contributions ... 0 min, 0.000 sec ( 0.223%)
integral evaluation ... 0 min, 0.021 sec ( 12.758%)
iterations ... 0 min, 0.061 sec ( 37.596%)
molecular gradient ... 0 min, 0.077 sec ( 47.475%)
printout ... 0 min, 0.001 sec ( 0.514%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.267212089652 Eh ::
:: gradient norm 0.090688117157 Eh/a0 ::
:: HOMO-LUMO gap 0.714637794007 eV ::
::.................................................::
:: SCC energy -108.141018657743 Eh ::
:: -> isotropic ES 0.006261056149 Eh ::
:: -> anisotropic ES 0.012504659325 Eh ::
:: -> anisotropic XC 0.048763959362 Eh ::
:: -> dispersion -0.115563781156 Eh ::
:: repulsion energy 1.872305703752 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000039 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.267212089652 Eh |
| GRADIENT NORM 0.090688117157 Eh/α |
| HOMO-LUMO GAP 0.714637794007 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:14.492
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.197 sec
* cpu-time: 0 d, 0 h, 0 min, 0.197 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.164 sec
* cpu-time: 0 d, 0 h, 0 min, 0.163 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.267212089650
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.267212090 Eh
Current gradient norm .... 0.090688117 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 .... 0.773623096
Lowest eigenvalues of augmented Hessian:
-0.053400134 0.007886134 0.009713409 0.012002328 0.012456267
Length of the computed step .... 0.819062985
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.053400
iter: 1 x= -0.087122 g= 17.225226 f(x)= 0.580864
iter: 2 x= -0.128017 g= 5.820133 f(x)= 0.238015
iter: 3 x= -0.166035 g= 2.288995 f(x)= 0.087024
iter: 4 x= -0.186523 g= 1.179995 f(x)= 0.024175
iter: 5 x= -0.190402 g= 0.871056 f(x)= 0.003379
iter: 6 x= -0.190511 g= 0.825172 f(x)= 0.000090
iter: 7 x= -0.190511 g= 0.823928 f(x)= 0.000000
iter: 8 x= -0.190511 g= 0.823928 f(x)= 0.000000
iter: 9 x= -0.190511 g= 0.823928 f(x)= 0.000000
The output lambda is .... -0.190511 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0793779944 RMS(Int)= 0.3872785555
Iter 1: RMS(Cart)= 0.0020301040 RMS(Int)= 0.0006918774
Iter 2: RMS(Cart)= 0.0001114583 RMS(Int)= 0.0000348240
Iter 3: RMS(Cart)= 0.0000070827 RMS(Int)= 0.0000027223
Iter 4: RMS(Cart)= 0.0000004758 RMS(Int)= 0.0000001913
Iter 5: RMS(Cart)= 0.0000000341 RMS(Int)= 0.0000000138
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0216552024 0.0000050000 NO
RMS gradient 0.0029159967 0.0001000000 NO
MAX gradient 0.0174203398 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0802058012 0.0040000000 NO
........................................................
Max(Bonds) 0.0114 Max(Angles) 1.58
Max(Dihed) 4.60 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) 1.3468 0.000512 -0.0014 1.3454
2. B(C 2,C 1) 1.5217 0.000114 -0.0007 1.5210
3. B(C 3,C 2) 1.5633 0.003910 -0.0076 1.5556
4. B(C 4,C 3) 1.5701 0.000300 -0.0011 1.5690
5. B(C 5,C 4) 1.4933 0.001765 -0.0024 1.4910
6. B(C 6,C 5) 1.3942 0.000316 -0.0008 1.3934
7. B(C 7,C 6) 1.5419 0.007020 -0.0114 1.5305
8. B(C 8,C 7) 1.5379 0.000098 -0.0003 1.5376
9. B(C 9,C 8) 1.5227 0.001007 -0.0008 1.5219
10. B(C 10,C 9) 1.5038 0.000346 0.0002 1.5040
11. B(C 11,C 10) 1.4365 0.004920 -0.0047 1.4318
12. B(C 12,C 11) 1.4952 -0.001324 0.0021 1.4972
13. B(C 13,C 12) 1.5331 0.000899 -0.0012 1.5319
14. B(C 14,C 13) 1.5034 0.000430 -0.0005 1.5028
15. B(C 15,C 14) 1.3812 -0.000190 0.0003 1.3815
16. B(C 16,C 15) 1.3862 0.000468 -0.0006 1.3856
17. B(C 17,C 16) 1.3779 -0.000846 0.0009 1.3789
18. B(C 18,C 17) 1.5022 0.000219 -0.0003 1.5019
19. B(C 19,C 18) 1.5345 0.000501 -0.0009 1.5335
20. B(C 20,C 19) 1.4994 -0.000623 0.0008 1.5002
21. B(C 21,C 20) 1.3631 -0.000602 0.0003 1.3633
22. B(C 22,C 21) 1.4135 -0.000900 0.0010 1.4145
23. B(C 23,C 22) 1.3916 -0.000204 -0.0003 1.3913
24. B(C 24,C 23) 1.3973 -0.000158 -0.0002 1.3971
25. B(C 25,C 24) 1.4175 -0.000417 0.0000 1.4176
26. B(C 26,C 25) 1.3707 -0.000307 -0.0004 1.3703
27. B(C 27,C 26) 1.4151 0.001833 -0.0019 1.4132
28. B(C 27,C 0) 1.4662 0.000682 -0.0016 1.4647
29. B(C 28,C 27) 1.3787 -0.000095 0.0008 1.3796
30. B(C 29,C 28) 1.3962 -0.000585 0.0007 1.3969
31. B(C 29,C 24) 1.4283 0.002028 -0.0015 1.4268
32. B(C 30,C 29) 1.4146 -0.000242 0.0002 1.4148
33. B(C 31,C 30) 1.4401 -0.000482 0.0015 1.4416
34. B(C 32,C 31) 1.3648 0.000198 0.0001 1.3649
35. B(C 32,C 5) 1.4774 0.000431 0.0028 1.4802
36. B(C 33,C 32) 1.4607 0.000473 0.0004 1.4612
37. B(C 33,C 28) 1.4779 0.001012 -0.0005 1.4774
38. B(C 33,C 2) 1.5456 -0.001165 0.0022 1.5478
39. B(C 34,C 31) 1.4559 -0.001850 0.0030 1.4590
40. B(C 35,C 34) 1.4245 0.001760 -0.0016 1.4229
41. B(C 35,C 10) 1.4200 0.000729 -0.0003 1.4197
42. B(C 35,C 6) 1.4787 -0.000868 0.0014 1.4801
43. B(C 36,C 34) 1.4140 0.001273 -0.0018 1.4122
44. B(C 37,C 36) 1.4226 0.000328 -0.0007 1.4219
45. B(C 37,C 11) 1.4013 0.001513 -0.0019 1.3994
46. B(C 38,C 37) 1.4435 -0.000396 0.0010 1.4444
47. B(C 38,C 14) 1.4018 0.000013 -0.0002 1.4016
48. B(C 39,C 38) 1.4191 0.001124 -0.0015 1.4175
49. B(C 39,C 17) 1.4049 0.000356 -0.0006 1.4043
50. B(C 40,C 39) 1.4360 -0.000733 0.0009 1.4369
51. B(C 40,C 20) 1.4256 0.000886 -0.0010 1.4246
52. B(C 41,C 40) 1.4008 0.001016 -0.0016 1.3992
53. B(C 41,C 36) 1.4317 0.000064 0.0005 1.4322
54. B(C 42,C 41) 1.4279 0.000252 -0.0009 1.4271
55. B(C 42,C 30) 1.3918 -0.000456 0.0007 1.3925
56. B(C 42,C 22) 1.4329 0.001876 -0.0018 1.4311
57. B(H 43,C 0) 1.0812 -0.000186 0.0002 1.0814
58. B(H 44,C 1) 1.0805 -0.000062 0.0000 1.0805
59. B(H 45,C 2) 1.1018 -0.000089 0.0001 1.1019
60. B(H 46,C 3) 1.0891 -0.000218 0.0004 1.0894
61. B(H 47,C 3) 1.0916 -0.000085 0.0002 1.0918
62. B(H 48,C 4) 1.1122 0.001021 -0.0018 1.1104
63. B(H 49,C 4) 1.0913 0.000404 -0.0007 1.0906
64. B(H 50,C 7) 1.0919 -0.000301 0.0005 1.0923
65. B(H 51,C 7) 1.0950 -0.000417 0.0007 1.0957
66. B(H 52,C 8) 1.0916 0.000046 -0.0001 1.0915
67. B(H 53,C 8) 1.0908 -0.000048 0.0001 1.0909
68. B(H 54,C 9) 1.0969 -0.000123 0.0001 1.0970
69. B(H 55,C 9) 1.0925 0.000303 -0.0006 1.0919
70. B(H 56,C 12) 1.0949 -0.000224 0.0004 1.0953
71. B(H 57,C 12) 1.0956 0.000485 -0.0009 1.0947
72. B(H 58,C 13) 1.0956 0.000049 -0.0001 1.0955
73. B(H 59,C 13) 1.0927 -0.000082 0.0001 1.0928
74. B(H 60,C 15) 1.0807 -0.000027 -0.0000 1.0807
75. B(H 61,C 16) 1.0811 0.000025 -0.0001 1.0810
76. B(H 62,C 18) 1.0961 0.000040 -0.0001 1.0960
77. B(H 63,C 18) 1.0934 0.000065 -0.0001 1.0933
78. B(H 64,C 19) 1.0923 0.000021 -0.0000 1.0923
79. B(H 65,C 19) 1.0965 0.000044 -0.0001 1.0964
80. B(H 66,C 21) 1.0834 0.000441 -0.0008 1.0826
81. B(H 67,C 23) 1.0845 0.000722 -0.0013 1.0832
82. B(H 68,C 25) 1.0829 0.000396 -0.0006 1.0822
83. B(H 69,C 26) 1.0811 -0.000021 0.0000 1.0811
84. B(H 70,C 33) 1.1067 0.000341 -0.0006 1.1061
85. A(C 1,C 0,C 27) 121.53 0.000162 -0.03 121.50
86. A(C 27,C 0,H 43) 118.15 0.000123 -0.02 118.12
87. A(C 1,C 0,H 43) 119.83 -0.000294 0.05 119.88
88. A(C 0,C 1,C 2) 120.98 -0.000140 0.01 120.99
89. A(C 0,C 1,H 44) 120.01 -0.000299 0.06 120.08
90. A(C 2,C 1,H 44) 118.61 0.000628 -0.12 118.50
91. A(C 33,C 2,H 45) 114.24 0.000710 -0.19 114.05
92. A(C 3,C 2,C 33) 108.23 -0.000802 0.18 108.41
93. A(C 1,C 2,H 45) 104.63 -0.000409 0.11 104.74
94. A(C 1,C 2,C 33) 100.10 -0.000759 0.24 100.34
95. A(C 1,C 2,C 3) 124.12 0.002195 -0.59 123.53
96. A(C 3,C 2,H 45) 105.84 -0.000770 0.21 106.05
97. A(C 2,C 3,C 4) 107.48 -0.000992 0.28 107.76
98. A(C 4,C 3,H 46) 108.97 0.002069 -0.44 108.53
99. A(C 2,C 3,H 47) 107.98 0.001188 -0.24 107.74
100. A(C 4,C 3,H 47) 111.47 -0.001938 0.36 111.82
101. A(C 2,C 3,H 46) 112.22 -0.000397 0.06 112.28
102. A(H 46,C 3,H 47) 108.76 -0.000007 -0.01 108.75
103. A(C 3,C 4,H 48) 96.39 -0.003963 1.12 97.51
104. A(C 3,C 4,H 49) 123.49 0.005602 -1.26 122.22
105. A(C 5,C 4,H 48) 104.67 0.002336 -0.31 104.36
106. A(C 3,C 4,C 5) 105.10 -0.001036 0.19 105.30
107. A(H 48,C 4,H 49) 93.78 -0.006414 1.58 95.36
108. A(C 5,C 4,H 49) 125.47 -0.000262 -0.05 125.42
109. A(C 4,C 5,C 6) 144.55 0.007038 -1.53 143.02
110. A(C 4,C 5,C 32) 98.82 -0.002648 0.73 99.55
111. A(C 6,C 5,C 32) 103.86 -0.005985 1.30 105.16
112. A(C 7,C 6,C 35) 106.92 -0.002458 0.56 107.48
113. A(C 5,C 6,C 35) 113.05 -0.001518 0.35 113.40
114. A(C 5,C 6,C 7) 118.38 0.000382 0.15 118.53
115. A(C 6,C 7,H 51) 111.41 -0.001041 0.33 111.74
116. A(C 8,C 7,H 50) 111.07 0.001515 -0.35 110.72
117. A(C 6,C 7,H 50) 111.36 0.000517 -0.15 111.21
118. A(C 6,C 7,C 8) 108.23 0.002864 -0.71 107.51
119. A(H 50,C 7,H 51) 106.37 -0.000775 0.21 106.58
120. A(C 8,C 7,H 51) 108.39 -0.003269 0.74 109.12
121. A(C 7,C 8,C 9) 107.06 -0.001589 0.42 107.48
122. A(C 9,C 8,H 52) 110.38 -0.000661 0.10 110.48
123. A(C 7,C 8,H 52) 111.36 0.001647 -0.33 111.03
124. A(C 9,C 8,H 53) 109.63 0.000060 -0.00 109.63
125. A(H 52,C 8,H 53) 108.63 -0.000163 0.02 108.65
126. A(C 7,C 8,H 53) 109.75 0.000696 -0.21 109.55
127. A(C 8,C 9,H 55) 114.37 0.000635 -0.16 114.20
128. A(C 10,C 9,H 55) 112.68 -0.001589 0.37 113.04
129. A(C 8,C 9,C 10) 109.71 -0.002422 0.62 110.34
130. A(C 10,C 9,H 54) 105.33 0.003953 -0.91 104.42
131. A(C 8,C 9,H 54) 107.72 0.001585 -0.36 107.36
132. A(H 54,C 9,H 55) 106.46 -0.001621 0.32 106.78
133. A(C 11,C 10,C 35) 112.57 0.000464 0.06 112.63
134. A(C 9,C 10,C 35) 114.01 -0.000226 0.23 114.24
135. A(C 9,C 10,C 11) 117.93 -0.004879 1.08 119.00
136. A(C 10,C 11,C 37) 116.00 -0.004846 1.03 117.03
137. A(C 12,C 11,C 37) 122.92 0.001838 -0.32 122.61
138. A(C 10,C 11,C 12) 116.57 0.000355 0.08 116.65
139. A(H 56,C 12,H 57) 104.81 -0.001019 0.22 105.03
140. A(C 13,C 12,H 57) 109.16 -0.001104 0.27 109.43
141. A(C 11,C 12,C 13) 115.70 -0.001553 0.25 115.95
142. A(C 11,C 12,H 57) 107.37 0.000314 0.02 107.39
143. A(C 13,C 12,H 56) 110.58 0.002066 -0.44 110.14
144. A(C 11,C 12,H 56) 108.62 0.001272 -0.31 108.32
145. A(C 12,C 13,C 14) 115.77 0.000828 -0.14 115.63
146. A(H 58,C 13,H 59) 106.51 0.000249 -0.04 106.47
147. A(C 12,C 13,H 59) 109.49 -0.000538 0.06 109.55
148. A(C 14,C 13,H 59) 108.85 0.001343 -0.30 108.55
149. A(C 14,C 13,H 58) 107.29 -0.000661 0.14 107.43
150. A(C 12,C 13,H 58) 108.53 -0.001275 0.30 108.82
151. A(C 13,C 14,C 15) 117.16 -0.000373 0.08 117.24
152. A(C 15,C 14,C 38) 119.63 0.000118 -0.03 119.60
153. A(C 13,C 14,C 38) 122.97 0.000131 -0.01 122.96
154. A(C 14,C 15,C 16) 120.60 -0.000599 0.11 120.72
155. A(C 16,C 15,H 60) 119.75 0.000150 -0.03 119.73
156. A(C 14,C 15,H 60) 119.63 0.000435 -0.08 119.55
157. A(C 15,C 16,H 61) 119.39 -0.000778 0.14 119.53
158. A(C 17,C 16,H 61) 119.80 0.000487 -0.10 119.70
159. A(C 15,C 16,C 17) 120.79 0.000256 -0.03 120.76
160. A(C 18,C 17,C 39) 122.03 -0.001455 0.27 122.30
161. A(C 16,C 17,C 39) 120.01 0.001055 -0.19 119.82
162. A(C 16,C 17,C 18) 117.94 0.000414 -0.08 117.86
163. A(C 19,C 18,H 62) 108.51 0.000210 -0.04 108.47
164. A(C 19,C 18,H 63) 110.30 -0.000353 0.06 110.36
165. A(H 62,C 18,H 63) 105.62 -0.000430 0.11 105.73
166. A(C 17,C 18,H 63) 108.85 0.000186 -0.05 108.81
167. A(C 17,C 18,H 62) 106.41 -0.000038 -0.00 106.41
168. A(C 17,C 18,C 19) 116.53 0.000357 -0.06 116.47
169. A(C 20,C 19,H 65) 107.06 0.000608 -0.13 106.93
170. A(C 20,C 19,H 64) 109.45 0.001076 -0.24 109.21
171. A(C 18,C 19,C 20) 116.57 0.000761 -0.14 116.43
172. A(C 18,C 19,H 64) 109.71 -0.001362 0.26 109.97
173. A(H 64,C 19,H 65) 106.07 0.000167 -0.01 106.05
174. A(C 18,C 19,H 65) 107.42 -0.001293 0.28 107.70
175. A(C 19,C 20,C 21) 118.20 0.001074 -0.21 117.99
176. A(C 21,C 20,C 40) 120.84 0.000304 -0.04 120.80
177. A(C 19,C 20,C 40) 120.96 -0.001357 0.25 121.21
178. A(C 20,C 21,C 22) 122.70 0.001424 -0.24 122.46
179. A(C 22,C 21,H 66) 118.26 -0.000164 0.02 118.29
180. A(C 20,C 21,H 66) 119.04 -0.001285 0.23 119.27
181. A(C 21,C 22,C 23) 124.01 0.004306 -0.81 123.20
182. A(C 23,C 22,C 42) 119.51 -0.002619 0.48 119.99
183. A(C 21,C 22,C 42) 116.47 -0.001670 0.33 116.81
184. A(C 22,C 23,C 24) 123.15 0.003986 -0.71 122.44
185. A(C 24,C 23,H 67) 118.35 -0.002592 0.47 118.83
186. A(C 22,C 23,H 67) 118.49 -0.001379 0.25 118.74
187. A(C 23,C 24,C 29) 117.01 -0.002008 0.40 117.41
188. A(C 23,C 24,C 25) 126.48 0.004700 -0.92 125.57
189. A(C 25,C 24,C 29) 116.50 -0.002680 0.51 117.01
190. A(C 24,C 25,C 26) 123.44 0.002456 -0.44 123.00
191. A(C 26,C 25,H 68) 118.12 -0.002765 0.50 118.62
192. A(C 24,C 25,H 68) 118.33 0.000352 -0.07 118.26
193. A(C 25,C 26,C 27) 120.16 0.000031 0.02 120.19
194. A(C 27,C 26,H 69) 119.81 -0.000204 0.03 119.84
195. A(C 25,C 26,H 69) 119.95 0.000104 -0.04 119.92
196. A(C 26,C 27,C 28) 116.11 -0.002710 0.52 116.63
197. A(C 0,C 27,C 28) 114.64 0.000338 0.00 114.64
198. A(C 0,C 27,C 26) 128.48 0.002448 -0.54 127.95
199. A(C 29,C 28,C 33) 120.83 -0.000009 0.01 120.84
200. A(C 27,C 28,C 33) 113.86 -0.002441 0.50 114.36
201. A(C 27,C 28,C 29) 125.30 0.002479 -0.51 124.78
202. A(C 28,C 29,C 30) 121.87 0.001766 -0.31 121.57
203. A(C 24,C 29,C 30) 120.20 -0.001905 0.33 120.53
204. A(C 24,C 29,C 28) 117.92 0.000178 -0.03 117.89
205. A(C 31,C 30,C 42) 118.89 -0.002325 0.45 119.34
206. A(C 29,C 30,C 42) 121.63 0.003312 -0.62 121.01
207. A(C 29,C 30,C 31) 119.34 -0.001203 0.25 119.59
208. A(C 32,C 31,C 34) 121.02 -0.001637 0.33 121.35
209. A(C 30,C 31,C 34) 120.99 0.002267 -0.45 120.54
210. A(C 30,C 31,C 32) 117.35 -0.000924 0.21 117.56
211. A(C 31,C 32,C 33) 125.84 0.002616 -0.57 125.27
212. A(C 5,C 32,C 33) 118.07 -0.004075 0.79 118.86
213. A(C 5,C 32,C 31) 110.87 0.002236 -0.44 110.43
214. A(C 28,C 33,C 32) 112.06 -0.002981 0.60 112.66
215. A(C 2,C 33,C 32) 116.05 0.003480 -0.71 115.34
216. A(C 2,C 33,C 28) 109.81 0.002226 -0.58 109.23
217. A(C 32,C 33,H 70) 104.54 -0.003661 0.87 105.42
218. A(C 28,C 33,H 70) 109.78 0.000502 -0.05 109.73
219. A(C 2,C 33,H 70) 104.03 0.000265 -0.05 103.97
220. A(C 35,C 34,C 36) 118.45 -0.000202 0.10 118.55
221. A(C 31,C 34,C 36) 118.67 0.000542 -0.07 118.60
222. A(C 31,C 34,C 35) 119.37 -0.001971 0.42 119.80
223. A(C 10,C 35,C 34) 116.48 -0.002973 0.66 117.14
224. A(C 6,C 35,C 34) 110.02 0.000564 -0.01 110.00
225. A(C 6,C 35,C 10) 119.80 -0.001147 0.35 120.14
226. A(C 37,C 36,C 41) 121.12 0.001948 -0.36 120.76
227. A(C 34,C 36,C 41) 119.49 -0.002821 0.50 119.99
228. A(C 34,C 36,C 37) 118.86 0.000539 -0.04 118.82
229. A(C 36,C 37,C 38) 118.83 -0.000664 0.12 118.95
230. A(C 11,C 37,C 38) 120.20 -0.000628 0.08 120.28
231. A(C 11,C 37,C 36) 119.47 0.000811 -0.07 119.40
232. A(C 37,C 38,C 39) 119.31 -0.000655 0.13 119.44
233. A(C 14,C 38,C 39) 119.76 0.000748 -0.13 119.63
234. A(C 14,C 38,C 37) 120.42 -0.000280 0.05 120.47
235. A(C 38,C 39,C 40) 120.57 0.000711 -0.12 120.45
236. A(C 17,C 39,C 40) 120.28 0.000874 -0.15 120.13
237. A(C 17,C 39,C 38) 118.79 -0.001703 0.30 119.09
238. A(C 39,C 40,C 41) 120.06 0.000516 -0.09 119.97
239. A(C 20,C 40,C 41) 118.73 -0.001166 0.22 118.96
240. A(C 20,C 40,C 39) 120.91 0.000531 -0.10 120.81
241. A(C 40,C 41,C 42) 119.66 0.000121 -0.01 119.65
242. A(C 36,C 41,C 42) 120.91 0.001713 -0.31 120.60
243. A(C 36,C 41,C 40) 119.30 -0.002011 0.37 119.67
244. A(C 30,C 42,C 41) 120.78 0.000470 -0.07 120.71
245. A(C 22,C 42,C 41) 120.93 0.000576 -0.14 120.79
246. A(C 22,C 42,C 30) 118.18 -0.001164 0.25 118.43
247. D(C 2,C 1,C 0,C 27) 12.86 0.003955 -1.06 11.80
248. D(H 44,C 1,C 0,C 27) -159.88 0.002155 -0.59 -160.47
249. D(H 44,C 1,C 0,H 43) 11.85 0.002093 -0.59 11.26
250. D(C 2,C 1,C 0,H 43) -175.41 0.003893 -1.06 -176.47
251. D(C 3,C 2,C 1,H 44) -36.53 -0.002376 0.68 -35.85
252. D(C 33,C 2,C 1,C 0) 30.33 -0.003652 1.03 31.36
253. D(C 33,C 2,C 1,H 44) -156.83 -0.001942 0.58 -156.25
254. D(H 45,C 2,C 1,H 44) 84.65 -0.002275 0.65 85.30
255. D(H 45,C 2,C 1,C 0) -88.19 -0.003986 1.11 -87.08
256. D(C 3,C 2,C 1,C 0) 150.63 -0.004087 1.13 151.76
257. D(H 46,C 3,C 2,C 33) -169.00 0.003065 -0.90 -169.90
258. D(C 4,C 3,C 2,C 33) -49.21 0.004736 -1.22 -50.43
259. D(C 4,C 3,C 2,C 1) -165.71 0.004986 -1.32 -167.02
260. D(H 47,C 3,C 2,C 33) 71.16 0.002535 -0.77 70.38
261. D(H 46,C 3,C 2,C 1) 74.51 0.003316 -1.00 73.51
262. D(H 47,C 3,C 2,H 45) -165.97 0.002493 -0.79 -166.76
263. D(C 4,C 3,C 2,H 45) 73.67 0.004694 -1.24 72.43
264. D(H 47,C 3,C 2,C 1) -45.34 0.002785 -0.87 -46.21
265. D(H 46,C 3,C 2,H 45) -46.12 0.003023 -0.92 -47.04
266. D(H 48,C 4,C 3,C 2) -31.81 -0.000302 -0.14 -31.95
267. D(C 5,C 4,C 3,C 2) 75.30 0.000700 -0.08 75.22
268. D(H 48,C 4,C 3,H 47) -149.94 -0.000036 -0.22 -150.16
269. D(H 49,C 4,C 3,C 2) -130.65 0.009024 -2.65 -133.30
270. D(H 49,C 4,C 3,H 46) -8.81 0.009157 -2.66 -11.48
271. D(H 49,C 4,C 3,H 47) 111.22 0.009289 -2.73 108.49
272. D(C 5,C 4,C 3,H 46) -162.86 0.000833 -0.09 -162.96
273. D(C 5,C 4,C 3,H 47) -42.83 0.000965 -0.16 -42.99
274. D(H 48,C 4,C 3,H 46) 90.03 -0.000168 -0.15 89.88
275. D(C 6,C 5,C 4,H 48) -104.64 -0.002027 0.47 -104.17
276. D(C 6,C 5,C 4,H 49) 1.04 -0.008687 2.27 3.30
277. D(C 6,C 5,C 4,C 3) 154.42 0.001838 -0.71 153.70
278. D(C 32,C 5,C 4,H 48) 24.86 -0.010760 2.79 27.65
279. D(C 32,C 5,C 4,H 49) 130.53 -0.017420 4.60 135.13
280. D(C 32,C 5,C 4,C 3) -76.09 -0.006896 1.62 -74.47
281. D(C 35,C 6,C 5,C 4) 54.53 -0.012572 3.31 57.84
282. D(C 35,C 6,C 5,C 32) -73.71 -0.004791 1.14 -72.58
283. D(C 7,C 6,C 5,C 4) -179.36 -0.017301 4.60 -174.76
284. D(C 7,C 6,C 5,C 32) 52.40 -0.009520 2.42 54.82
285. D(H 51,C 7,C 6,C 35) 60.28 -0.000582 0.03 60.31
286. D(H 50,C 7,C 6,C 5) 49.84 0.002229 -0.69 49.15
287. D(C 8,C 7,C 6,C 35) -58.79 0.002241 -0.63 -59.41
288. D(C 8,C 7,C 6,C 5) 172.20 0.006374 -1.75 170.45
289. D(H 51,C 7,C 6,C 5) -68.74 0.003551 -1.09 -69.83
290. D(H 50,C 7,C 6,C 35) 178.86 -0.001904 0.43 179.28
291. D(H 53,C 8,C 7,H 51) -172.67 0.000623 -0.18 -172.85
292. D(H 53,C 8,C 7,H 50) 70.82 0.002657 -0.68 70.14
293. D(H 52,C 8,C 7,H 51) 67.01 -0.000696 0.15 67.16
294. D(H 52,C 8,C 7,C 6) -172.03 -0.002181 0.57 -171.46
295. D(H 52,C 8,C 7,H 50) -49.50 0.001338 -0.35 -49.85
296. D(C 9,C 8,C 7,H 51) -53.74 0.000155 -0.05 -53.80
297. D(H 53,C 8,C 7,C 6) -51.71 -0.000862 0.24 -51.47
298. D(C 9,C 8,C 7,H 50) -170.25 0.002189 -0.55 -170.80
299. D(C 9,C 8,C 7,C 6) 67.22 -0.001329 0.37 67.59
300. D(H 55,C 9,C 8,H 53) -68.97 0.000551 -0.09 -69.06
301. D(H 55,C 9,C 8,C 7) 172.03 0.000605 -0.08 171.95
302. D(H 55,C 9,C 8,H 52) 50.66 -0.000023 0.00 50.66
303. D(H 54,C 9,C 8,H 52) -67.46 0.000539 -0.06 -67.51
304. D(H 54,C 9,C 8,H 53) 172.91 0.001114 -0.14 172.77
305. D(C 10,C 9,C 8,H 53) 58.75 -0.003158 0.79 59.54
306. D(H 54,C 9,C 8,C 7) 53.91 0.001168 -0.14 53.77
307. D(C 10,C 9,C 8,H 52) 178.38 -0.003732 0.87 179.26
308. D(C 10,C 9,C 8,C 7) -60.25 -0.003104 0.79 -59.46
309. D(C 11,C 10,C 9,C 8) -176.06 0.004299 -1.02 -177.09
310. D(C 11,C 10,C 9,H 54) 68.25 0.001515 -0.44 67.80
311. D(C 35,C 10,C 9,H 55) 177.23 0.007132 -2.00 175.23
312. D(C 35,C 10,C 9,C 8) 48.57 0.009530 -2.54 46.03
313. D(C 11,C 10,C 9,H 55) -47.40 0.001902 -0.48 -47.88
314. D(C 35,C 10,C 9,H 54) -67.12 0.006746 -1.96 -69.08
315. D(C 37,C 11,C 10,C 35) 46.21 0.008213 -2.17 44.04
316. D(C 37,C 11,C 10,C 9) -89.77 0.013618 -3.73 -93.50
317. D(C 12,C 11,C 10,C 35) -156.86 0.002234 -0.53 -157.38
318. D(C 12,C 11,C 10,C 9) 67.17 0.007639 -2.09 65.08
319. D(H 57,C 12,C 11,C 37) 138.35 -0.003959 1.03 139.39
320. D(H 57,C 12,C 11,C 10) -16.85 0.004172 -1.17 -18.01
321. D(H 56,C 12,C 11,C 37) -108.81 -0.004373 1.15 -107.66
322. D(H 56,C 12,C 11,C 10) 95.99 0.003758 -1.05 94.94
323. D(C 13,C 12,C 11,C 37) 16.20 -0.001723 0.50 16.70
324. D(C 13,C 12,C 11,C 10) -139.00 0.006408 -1.70 -140.70
325. D(H 59,C 13,C 12,H 56) -14.84 0.001458 -0.44 -15.28
326. D(H 58,C 13,C 12,H 57) -15.92 0.001450 -0.41 -16.32
327. D(H 58,C 13,C 12,H 56) -130.72 0.002163 -0.59 -131.31
328. D(H 58,C 13,C 12,C 11) 105.28 -0.000075 0.00 105.28
329. D(H 59,C 13,C 12,C 11) -138.84 -0.000780 0.15 -138.69
330. D(C 14,C 13,C 12,H 57) -136.57 0.002719 -0.72 -137.29
331. D(C 14,C 13,C 12,H 56) 108.63 0.003432 -0.90 107.72
332. D(H 59,C 13,C 12,H 57) 99.96 0.000745 -0.26 99.71
333. D(C 14,C 13,C 12,C 11) -15.38 0.001194 -0.31 -15.69
334. D(C 38,C 14,C 13,H 58) -112.45 0.001983 -0.50 -112.94
335. D(C 38,C 14,C 13,H 59) 132.67 0.001362 -0.38 132.29
336. D(C 15,C 14,C 13,H 58) 61.88 0.000532 -0.11 61.78
337. D(C 15,C 14,C 13,H 59) -53.00 -0.000088 0.02 -52.98
338. D(C 38,C 14,C 13,C 12) 8.87 0.000383 -0.10 8.77
339. D(C 15,C 14,C 13,C 12) -176.80 -0.001068 0.29 -176.51
340. D(H 60,C 15,C 14,C 38) 176.95 -0.000710 0.20 177.14
341. D(H 60,C 15,C 14,C 13) 2.42 0.000688 -0.18 2.24
342. D(C 16,C 15,C 14,C 38) -1.91 0.000131 -0.03 -1.94
343. D(C 16,C 15,C 14,C 13) -176.44 0.001529 -0.41 -176.85
344. D(H 61,C 16,C 15,C 14) -177.87 -0.000396 0.10 -177.77
345. D(C 17,C 16,C 15,H 60) -174.91 0.001710 -0.45 -175.37
346. D(C 17,C 16,C 15,C 14) 3.94 0.000872 -0.23 3.72
347. D(H 61,C 16,C 15,H 60) 3.27 0.000443 -0.12 3.15
348. D(C 39,C 17,C 16,H 61) -178.38 0.000495 -0.13 -178.51
349. D(C 39,C 17,C 16,C 15) -0.20 -0.000801 0.21 0.01
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000022 0.01 3.24
351. D(C 18,C 17,C 16,C 15) -178.58 -0.001318 0.34 -178.24
352. D(H 63,C 18,C 17,C 39) 137.02 0.000912 -0.27 136.76
353. D(H 62,C 18,C 17,C 39) -109.57 0.000483 -0.16 -109.74
354. D(H 62,C 18,C 17,C 16) 68.78 0.001055 -0.31 68.47
355. D(H 63,C 18,C 17,C 16) -44.63 0.001484 -0.41 -45.04
356. D(C 19,C 18,C 17,C 39) 11.56 0.000956 -0.26 11.30
357. D(C 19,C 18,C 17,C 16) -170.09 0.001528 -0.40 -170.49
358. D(H 65,C 19,C 18,H 63) 117.77 -0.000981 0.23 118.00
359. D(H 65,C 19,C 18,C 17) -117.50 -0.000746 0.17 -117.33
360. D(H 64,C 19,C 18,H 63) 2.90 0.000218 -0.03 2.87
361. D(H 64,C 19,C 18,H 62) -112.36 0.000806 -0.17 -112.53
362. D(H 64,C 19,C 18,C 17) 127.63 0.000453 -0.09 127.54
363. D(C 20,C 19,C 18,H 63) -122.18 -0.000680 0.18 -122.00
364. D(H 65,C 19,C 18,H 62) 2.51 -0.000393 0.09 2.60
365. D(C 20,C 19,C 18,H 62) 122.56 -0.000092 0.04 122.61
366. D(C 20,C 19,C 18,C 17) 2.56 -0.000445 0.12 2.67
367. D(C 40,C 20,C 19,H 65) 105.52 -0.001048 0.27 105.79
368. D(C 40,C 20,C 19,H 64) -139.93 0.000006 0.06 -139.87
369. D(C 40,C 20,C 19,C 18) -14.72 -0.000330 0.10 -14.62
370. D(C 21,C 20,C 19,H 65) -73.46 -0.002382 0.61 -72.85
371. D(C 21,C 20,C 19,H 64) 41.09 -0.001328 0.41 41.49
372. D(C 21,C 20,C 19,C 18) 166.29 -0.001664 0.44 166.74
373. D(C 22,C 21,C 20,C 19) 179.67 0.003082 -0.83 178.84
374. D(H 66,C 21,C 20,C 40) 180.00 -0.000669 0.16 180.15
375. D(H 66,C 21,C 20,C 19) -1.02 0.000645 -0.19 -1.21
376. D(C 22,C 21,C 20,C 40) 0.68 0.001767 -0.49 0.19
377. D(C 42,C 22,C 21,H 66) 173.60 -0.000626 0.19 173.79
378. D(C 42,C 22,C 21,C 20) -7.07 -0.003052 0.83 -6.25
379. D(C 23,C 22,C 21,H 66) -5.53 -0.001900 0.52 -5.01
380. D(C 23,C 22,C 21,C 20) 173.79 -0.004326 1.16 174.95
381. D(H 67,C 23,C 22,C 42) -176.76 -0.000331 0.05 -176.71
382. D(H 67,C 23,C 22,C 21) 2.36 0.000991 -0.29 2.06
383. D(C 24,C 23,C 22,C 42) 2.84 0.002310 -0.66 2.18
384. D(C 24,C 23,C 22,C 21) -178.05 0.003631 -1.01 -179.05
385. D(C 29,C 24,C 23,H 67) 173.46 -0.001398 0.38 173.84
386. D(C 29,C 24,C 23,C 22) -6.14 -0.004040 1.08 -5.05
387. D(C 25,C 24,C 23,H 67) -5.67 -0.002316 0.64 -5.03
388. D(C 25,C 24,C 23,C 22) 174.73 -0.004957 1.35 176.08
389. D(H 68,C 25,C 24,C 29) -178.00 0.001268 -0.37 -178.36
390. D(H 68,C 25,C 24,C 23) 1.14 0.002187 -0.63 0.51
391. D(C 26,C 25,C 24,C 29) -1.83 0.001918 -0.54 -2.37
392. D(C 26,C 25,C 24,C 23) 177.30 0.002836 -0.80 176.50
393. D(H 69,C 26,C 25,H 68) -5.69 -0.001373 0.40 -5.29
394. D(H 69,C 26,C 25,C 24) 178.14 -0.002132 0.59 178.73
395. D(C 27,C 26,C 25,H 68) 171.14 -0.002818 0.75 171.89
396. D(C 27,C 26,C 25,C 24) -5.03 -0.003577 0.94 -4.10
397. D(C 28,C 27,C 26,H 69) -174.80 0.000330 -0.08 -174.89
398. D(C 28,C 27,C 26,C 25) 8.36 0.001763 -0.42 7.94
399. D(C 0,C 27,C 26,H 69) 15.87 -0.000151 0.03 15.90
400. D(C 0,C 27,C 26,C 25) -160.96 0.001282 -0.31 -161.28
401. D(C 28,C 27,C 0,H 43) 164.10 -0.001734 0.45 164.56
402. D(C 28,C 27,C 0,C 1) -24.02 -0.001829 0.45 -23.57
403. D(C 26,C 27,C 0,H 43) -26.44 -0.001535 0.39 -26.05
404. D(C 26,C 27,C 0,C 1) 145.43 -0.001630 0.39 145.82
405. D(C 33,C 28,C 27,C 26) 175.73 -0.000458 0.17 175.90
406. D(C 33,C 28,C 27,C 0) -13.45 0.000244 0.00 -13.44
407. D(C 29,C 28,C 27,C 26) -5.36 0.001269 -0.36 -5.71
408. D(C 29,C 28,C 27,C 0) 165.47 0.001971 -0.52 164.95
409. D(C 30,C 29,C 28,C 33) -1.22 -0.002987 0.73 -0.49
410. D(C 30,C 29,C 28,C 27) 179.94 -0.004805 1.29 181.23
411. D(C 24,C 29,C 28,C 33) 177.53 -0.000937 0.16 177.69
412. D(C 24,C 29,C 28,C 27) -1.31 -0.002755 0.72 -0.59
413. D(C 30,C 29,C 24,C 25) -176.34 0.003187 -0.79 -177.13
414. D(C 30,C 29,C 24,C 23) 4.44 0.002297 -0.56 3.88
415. D(C 28,C 29,C 24,C 25) 4.88 0.001126 -0.24 4.64
416. D(C 28,C 29,C 24,C 23) -174.33 0.000236 -0.01 -174.34
417. D(C 42,C 30,C 29,C 28) 179.19 0.002910 -0.86 178.33
418. D(C 42,C 30,C 29,C 24) 0.46 0.000788 -0.27 0.19
419. D(C 31,C 30,C 29,C 28) -5.09 -0.000604 0.11 -4.98
420. D(C 31,C 30,C 29,C 24) 176.19 -0.002726 0.69 176.88
421. D(C 34,C 31,C 30,C 42) 3.56 0.001406 -0.37 3.19
422. D(C 34,C 31,C 30,C 29) -172.29 0.004581 -1.20 -173.48
423. D(C 32,C 31,C 30,C 42) 174.43 -0.000811 0.30 174.72
424. D(C 32,C 31,C 30,C 29) -1.42 0.002364 -0.53 -1.95
425. D(C 33,C 32,C 31,C 34) -173.93 -0.001879 0.59 -173.34
426. D(C 33,C 32,C 31,C 30) 15.20 -0.000039 0.01 15.21
427. D(C 5,C 32,C 31,C 34) -20.22 -0.001148 0.24 -19.98
428. D(C 5,C 32,C 31,C 30) 168.92 0.000693 -0.34 168.58
429. D(C 33,C 32,C 5,C 6) -144.02 0.006850 -1.58 -145.60
430. D(C 33,C 32,C 5,C 4) 63.43 0.004687 -1.15 62.27
431. D(C 31,C 32,C 5,C 6) 59.99 0.004381 -0.93 59.05
432. D(C 31,C 32,C 5,C 4) -92.56 0.002218 -0.51 -93.07
433. D(H 70,C 33,C 32,C 5) 68.78 -0.002146 0.63 69.41
434. D(C 28,C 33,C 32,C 31) -20.35 -0.002917 0.69 -19.66
435. D(C 28,C 33,C 32,C 5) -172.39 -0.005309 1.36 -171.03
436. D(C 2,C 33,C 32,C 5) -45.15 -0.001833 0.46 -44.69
437. D(H 70,C 33,C 28,C 29) 128.24 -0.001953 0.43 128.67
438. D(H 70,C 33,C 28,C 27) -52.80 -0.000279 -0.05 -52.85
439. D(C 32,C 33,C 28,C 29) 12.54 0.004014 -0.94 11.60
440. D(C 32,C 33,C 28,C 27) -168.50 0.005688 -1.42 -169.91
441. D(C 2,C 33,C 28,C 29) -117.98 -0.000130 0.01 -117.96
442. D(C 2,C 33,C 28,C 27) 60.99 0.001544 -0.47 60.52
443. D(H 70,C 33,C 2,H 45) 163.20 0.000769 -0.16 163.03
444. D(H 70,C 33,C 2,C 3) -79.18 -0.000311 0.10 -79.08
445. D(H 70,C 33,C 2,C 1) 52.00 0.001400 -0.35 51.65
446. D(C 32,C 33,C 2,H 45) -82.58 -0.001799 0.53 -82.05
447. D(C 32,C 33,C 2,C 3) 35.03 -0.002878 0.80 35.83
448. D(C 2,C 33,C 32,C 31) 106.89 0.000559 -0.21 106.68
449. D(C 32,C 33,C 2,C 1) 166.22 -0.001167 0.34 166.56
450. D(C 28,C 33,C 2,H 45) 45.77 -0.000999 0.20 45.96
451. D(C 28,C 33,C 2,C 3) 163.38 -0.002079 0.47 163.85
452. D(H 70,C 33,C 32,C 31) -139.19 0.000247 -0.03 -139.22
453. D(C 28,C 33,C 2,C 1) -65.43 -0.000368 0.01 -65.42
454. D(C 36,C 34,C 31,C 32) -169.96 0.001892 -0.58 -170.55
455. D(C 36,C 34,C 31,C 30) 0.57 -0.000322 0.09 0.66
456. D(C 35,C 34,C 31,C 32) -11.39 -0.002931 0.67 -10.71
457. D(C 35,C 34,C 31,C 30) 159.15 -0.005146 1.34 160.49
458. D(C 10,C 35,C 34,C 31) -139.09 0.006065 -1.55 -140.63
459. D(C 6,C 35,C 34,C 36) 160.10 -0.003264 0.92 161.02
460. D(C 6,C 35,C 34,C 31) 1.48 0.001389 -0.27 1.20
461. D(C 34,C 35,C 10,C 11) -46.29 -0.007200 1.86 -44.43
462. D(C 34,C 35,C 10,C 9) 91.47 -0.014534 3.83 95.30
463. D(C 6,C 35,C 10,C 11) 177.16 -0.002630 0.60 177.76
464. D(C 6,C 35,C 10,C 9) -45.07 -0.009964 2.57 -42.51
465. D(C 34,C 35,C 6,C 7) -89.77 0.007143 -1.89 -91.66
466. D(C 34,C 35,C 6,C 5) 42.24 0.004372 -0.96 41.28
467. D(C 10,C 35,C 6,C 7) 49.29 0.001496 -0.42 48.87
468. D(C 10,C 35,C 34,C 36) 19.54 0.001413 -0.36 19.18
469. D(C 10,C 35,C 6,C 5) -178.70 -0.001275 0.50 -178.19
470. D(C 41,C 36,C 34,C 35) -163.54 0.004257 -1.09 -164.63
471. D(C 41,C 36,C 34,C 31) -4.76 -0.000905 0.23 -4.53
472. D(C 37,C 36,C 34,C 35) 8.25 0.001819 -0.43 7.82
473. D(C 37,C 36,C 34,C 31) 167.02 -0.003343 0.89 167.92
474. D(C 38,C 37,C 36,C 34) -174.25 0.002180 -0.60 -174.85
475. D(C 11,C 37,C 36,C 41) 163.45 -0.002991 0.76 164.21
476. D(C 11,C 37,C 36,C 34) -8.20 -0.000104 -0.01 -8.21
477. D(C 38,C 37,C 11,C 12) -8.88 0.000761 -0.26 -9.15
478. D(C 38,C 37,C 11,C 10) 146.45 -0.006155 1.69 148.13
479. D(C 36,C 37,C 11,C 12) -174.74 0.003079 -0.86 -175.60
480. D(C 38,C 37,C 36,C 41) -2.60 -0.000706 0.17 -2.43
481. D(C 36,C 37,C 11,C 10) -19.41 -0.003837 1.09 -18.32
482. D(C 39,C 38,C 37,C 36) -4.97 -0.000210 0.08 -4.89
483. D(C 39,C 38,C 37,C 11) -170.92 0.001886 -0.49 -171.41
484. D(C 14,C 38,C 37,C 36) 166.82 -0.001650 0.45 167.28
485. D(C 14,C 38,C 37,C 11) 0.88 0.000446 -0.12 0.76
486. D(C 39,C 38,C 14,C 15) -3.73 -0.001178 0.31 -3.43
487. D(C 39,C 38,C 14,C 13) 170.46 -0.002689 0.71 171.18
488. D(C 37,C 38,C 14,C 15) -175.49 0.000384 -0.10 -175.59
489. D(C 37,C 38,C 14,C 13) -1.29 -0.001128 0.31 -0.98
490. D(C 40,C 39,C 38,C 14) -165.81 0.002178 -0.57 -166.38
491. D(C 17,C 39,C 38,C 37) 179.17 -0.000409 0.09 179.27
492. D(C 17,C 39,C 38,C 14) 7.33 0.001105 -0.30 7.03
493. D(C 40,C 39,C 17,C 18) -13.89 -0.000636 0.18 -13.72
494. D(C 40,C 39,C 17,C 16) 167.79 -0.001208 0.32 168.11
495. D(C 38,C 39,C 17,C 18) 172.94 0.000445 -0.10 172.85
496. D(C 40,C 39,C 38,C 37) 6.03 0.000663 -0.18 5.86
497. D(C 38,C 39,C 17,C 16) -5.37 -0.000128 0.04 -5.33
498. D(C 41,C 40,C 20,C 21) 6.08 0.000934 -0.24 5.84
499. D(C 41,C 40,C 20,C 19) -172.87 -0.000442 0.11 -172.77
500. D(C 39,C 40,C 20,C 21) -167.61 0.002140 -0.55 -168.17
501. D(C 39,C 40,C 20,C 19) 13.43 0.000764 -0.21 13.23
502. D(C 41,C 40,C 39,C 38) 0.58 -0.000181 0.04 0.62
503. D(C 41,C 40,C 39,C 17) -172.45 0.001084 -0.27 -172.73
504. D(C 20,C 40,C 39,C 38) 174.20 -0.001508 0.38 174.57
505. D(C 20,C 40,C 39,C 17) 1.16 -0.000243 0.07 1.22
506. D(C 42,C 41,C 40,C 39) 167.73 -0.003198 0.86 168.59
507. D(C 42,C 41,C 40,C 20) -6.02 -0.002005 0.55 -5.47
508. D(C 36,C 41,C 40,C 39) -8.13 -0.000489 0.16 -7.98
509. D(C 36,C 41,C 40,C 20) 178.12 0.000704 -0.15 177.96
510. D(C 42,C 41,C 36,C 37) -166.59 0.003835 -1.00 -167.59
511. D(C 42,C 41,C 36,C 34) 5.01 0.001210 -0.29 4.72
512. D(C 40,C 41,C 36,C 37) 9.22 0.001022 -0.28 8.94
513. D(C 40,C 41,C 36,C 34) -179.19 -0.001603 0.44 -178.75
514. D(C 30,C 42,C 41,C 36) -0.81 -0.000195 0.01 -0.80
515. D(C 22,C 42,C 41,C 40) -0.52 0.000620 -0.18 -0.70
516. D(C 22,C 42,C 41,C 36) 175.27 -0.002292 0.59 175.86
517. D(C 41,C 42,C 30,C 31) -3.41 -0.001116 0.31 -3.10
518. D(C 41,C 42,C 30,C 29) 172.33 -0.004569 1.26 173.59
519. D(C 22,C 42,C 30,C 31) -179.60 0.000860 -0.23 -179.83
520. D(C 22,C 42,C 30,C 29) -3.86 -0.002593 0.72 -3.14
521. D(C 41,C 42,C 22,C 23) -173.89 0.003087 -0.79 -174.68
522. D(C 41,C 42,C 22,C 21) 6.93 0.001810 -0.48 6.45
523. D(C 30,C 42,C 22,C 23) 2.29 0.001104 -0.25 2.04
524. D(C 30,C 42,C 41,C 40) -176.60 0.002716 -0.75 -177.35
525. D(C 30,C 42,C 22,C 21) -176.89 -0.000173 0.06 -176.83
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.064308 -2.779186 3.772733
C 5.788926 -1.547401 3.307102
C 6.881214 -0.496886 3.178668
C 6.849241 0.652657 2.130498
C 8.275898 1.304146 2.092615
C 9.130620 0.335624 1.348329
C 10.274252 0.240747 0.558654
C 10.626611 -1.114634 -0.058975
C 11.773564 -0.882885 -1.056390
C 13.004788 -0.486974 -0.253260
C 12.731826 0.763173 0.537071
C 13.786714 1.340894 1.314239
C 14.961527 1.877170 0.556518
C 16.335909 1.628222 1.185654
C 16.324247 1.216157 2.630785
C 17.547460 1.055126 3.252259
C 17.622378 0.614434 4.563781
C 16.483553 0.254306 5.252747
C 16.635625 -0.175563 6.683793
C 15.394853 -0.781171 7.351213
C 14.179719 -0.936809 6.485329
C 13.158989 -1.712584 6.949039
C 11.961108 -1.904835 6.221855
C 10.952962 -2.772531 6.630077
C 9.784723 -2.965410 5.888568
C 8.753946 -3.887861 6.198583
C 7.596655 -3.985830 5.471369
C 7.347095 -3.088432 4.408574
C 8.382786 -2.249771 4.051614
C 9.598895 -2.150850 4.732005
C 10.606927 -1.247759 4.319701
C 10.426774 -0.483986 3.110657
C 9.289719 -0.703709 2.389032
C 8.101370 -1.400476 2.876017
C 11.507417 0.346240 2.589338
C 11.490835 0.755169 1.226189
C 12.734935 0.373197 3.286978
C 13.866885 0.962058 2.659259
C 15.148699 0.891433 3.321471
C 15.231368 0.333283 4.621936
C 14.078538 -0.272582 5.229046
C 12.867465 -0.325725 4.530248
C 11.801574 -1.134958 5.026018
H 5.286449 -3.529850 3.803073
H 4.764491 -1.249683 3.135564
H 6.917657 -0.008636 4.165822
H 6.123220 1.424145 2.384567
H 6.575659 0.216816 1.167623
H 8.538892 1.139383 3.158786
H 8.421500 2.384689 2.116191
H 9.762379 -1.557327 -0.559324
H 10.951312 -1.834994 0.700096
H 11.972149 -1.782711 -1.641405
H 11.505678 -0.075178 -1.739019
H 13.163709 -1.261708 0.506994
H 13.922982 -0.429447 -0.841338
H 14.808272 2.950048 0.398278
H 14.933936 1.435592 -0.444789
H 16.844297 0.837594 0.622932
H 16.951900 2.525275 1.085027
H 18.455355 1.261535 2.703600
H 18.587633 0.529913 5.043139
H 16.930951 0.717873 7.245670
H 17.481254 -0.864655 6.756824
H 15.644854 -1.746607 7.796766
H 15.111646 -0.127087 8.184308
H 13.261399 -2.204122 7.908168
H 11.071439 -3.304996 7.565930
H 8.861394 -4.497073 7.086589
H 6.851938 -4.722202 5.739730
H 7.763446 -2.031326 2.032656
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.459881 -5.251901 7.129433
1 C 6.0000 0 12.011 10.939484 -2.924164 6.249518
2 C 6.0000 0 12.011 13.003610 -0.938978 6.006812
3 C 6.0000 0 12.011 12.943189 1.233344 4.026058
4 C 6.0000 0 12.011 15.639181 2.464479 3.954469
5 C 6.0000 0 12.011 17.254371 0.634238 2.547973
6 C 6.0000 0 12.011 19.415523 0.454945 1.055702
7 C 6.0000 0 12.011 20.081384 -2.106353 -0.111446
8 C 6.0000 0 12.011 22.248812 -1.668412 -1.996287
9 C 6.0000 0 12.011 24.575488 -0.920248 -0.478593
10 C 6.0000 0 12.011 24.059665 1.442189 1.014918
11 C 6.0000 0 12.011 26.053114 2.533922 2.483552
12 C 6.0000 0 12.011 28.273188 3.547338 1.051666
13 C 6.0000 0 12.011 30.870394 3.076894 2.240562
14 C 6.0000 0 12.011 30.848356 2.298205 4.971464
15 C 6.0000 0 12.011 33.159894 1.993899 6.145879
16 C 6.0000 0 12.011 33.301468 1.161113 8.624296
17 C 6.0000 0 12.011 31.149400 0.480569 9.926253
18 C 6.0000 0 12.011 31.436775 -0.331766 12.630538
19 C 6.0000 0 12.011 29.092057 -1.476198 13.891780
20 C 6.0000 0 12.011 26.795786 -1.770313 12.255495
21 C 6.0000 0 12.011 24.866886 -3.236314 13.131780
22 C 6.0000 0 12.011 22.603218 -3.599617 11.757603
23 C 6.0000 0 12.011 20.698099 -5.239325 12.529029
24 C 6.0000 0 12.011 18.490447 -5.603813 11.127782
25 C 6.0000 0 12.011 16.542561 -7.346993 11.713624
26 C 6.0000 0 12.011 14.355597 -7.532127 10.339389
27 C 6.0000 0 12.011 13.883998 -5.836290 8.330998
28 C 6.0000 0 12.011 15.841170 -4.251451 7.656442
29 C 6.0000 0 12.011 18.139283 -4.064518 8.942194
30 C 6.0000 0 12.011 20.044188 -2.357923 8.163051
31 C 6.0000 0 12.011 19.703747 -0.914601 5.878290
32 C 6.0000 0 12.011 17.555025 -1.329817 4.514617
33 C 6.0000 0 12.011 15.309371 -2.646516 5.434885
34 C 6.0000 0 12.011 21.745867 0.654299 4.893139
35 C 6.0000 0 12.011 21.714531 1.427062 2.317161
36 C 6.0000 0 12.011 24.065540 0.705239 6.211488
37 C 6.0000 0 12.011 26.204615 1.818025 5.025271
38 C 6.0000 0 12.011 28.626893 1.684565 6.276671
39 C 6.0000 0 12.011 28.783114 0.629813 8.734194
40 C 6.0000 0 12.011 26.604581 -0.515106 9.881465
41 C 6.0000 0 12.011 24.315986 -0.615530 8.560927
42 C 6.0000 0 12.011 22.301743 -2.144759 9.497798
43 H 1.0000 0 1.008 9.989940 -6.670450 7.186767
44 H 1.0000 0 1.008 9.003583 -2.361559 5.925358
45 H 1.0000 0 1.008 13.072477 -0.016320 7.872263
46 H 1.0000 0 1.008 11.571209 2.691244 4.506179
47 H 1.0000 0 1.008 12.426195 0.409722 2.206487
48 H 1.0000 0 1.008 16.136167 2.153122 5.969241
49 H 1.0000 0 1.008 15.914329 4.506409 3.999021
50 H 1.0000 0 1.008 18.448222 -2.942921 -1.056969
51 H 1.0000 0 1.008 20.694980 -3.467637 1.322989
52 H 1.0000 0 1.008 22.624083 -3.368835 -3.101805
53 H 1.0000 0 1.008 21.742580 -0.142065 -3.286269
54 H 1.0000 0 1.008 24.875806 -2.384283 0.958081
55 H 1.0000 0 1.008 26.310623 -0.811537 -1.589899
56 H 1.0000 0 1.008 27.983579 5.574782 0.752637
57 H 1.0000 0 1.008 28.221050 2.712876 -0.840529
58 H 1.0000 0 1.008 31.831109 1.582824 1.177170
59 H 1.0000 0 1.008 32.034449 4.772078 2.050403
60 H 1.0000 0 1.008 34.875567 2.383956 5.109063
61 H 1.0000 0 1.008 35.125536 1.001390 9.530152
62 H 1.0000 0 1.008 31.994860 1.356583 13.692332
63 H 1.0000 0 1.008 33.034782 -1.633962 12.768546
64 H 1.0000 0 1.008 29.564489 -3.300608 14.733752
65 H 1.0000 0 1.008 28.556872 -0.240159 15.466100
66 H 1.0000 0 1.008 25.060413 -4.165186 14.944272
67 H 1.0000 0 1.008 20.921987 -6.245537 14.297536
68 H 1.0000 0 1.008 16.745607 -8.498236 13.391712
69 H 1.0000 0 1.008 12.948287 -8.923668 10.846517
70 H 1.0000 0 1.008 14.670787 -3.838649 3.841162
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:15.149
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.03359544428612
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.1642146 -0.108164E+03 0.193E-01 0.69 0.0 T
2 -108.1640665 0.148090E-03 0.124E-01 0.67 1.0 T
3 -108.1621196 0.194685E-02 0.186E-01 0.69 1.0 T
4 -108.1637165 -0.159688E-02 0.814E-02 0.68 1.0 T
5 -108.1642959 -0.579448E-03 0.132E-02 0.68 1.0 T
6 -108.1643106 -0.146172E-04 0.370E-03 0.68 3.2 T
7 -108.1643111 -0.530649E-06 0.196E-03 0.68 6.0 T
8 -108.1643112 -0.896404E-07 0.759E-04 0.68 15.6 T
9 -108.1643112 -0.352283E-07 0.288E-04 0.68 41.2 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6575766 -17.8936
... ... ... ...
94 2.0000 -0.3847610 -10.4699
95 2.0000 -0.3826947 -10.4137
96 2.0000 -0.3651981 -9.9375
97 2.0000 -0.3596530 -9.7867
98 2.0000 -0.3478142 -9.4645
99 2.0000 -0.3287875 -8.9468
100 2.0000 -0.3126845 -8.5086 (HOMO)
101 0.0000 -0.2877476 -7.8300 (LUMO)
102 -0.2761517 -7.5145
103 -0.2532648 -6.8917
104 -0.2405285 -6.5451
105 -0.2389815 -6.5030
... ... ...
200 0.7426155 20.2076
-------------------------------------------------------------
HL-Gap 0.0249370 Eh 0.6786 eV
Fermi-level -0.3002161 Eh -8.1693 eV
SCC (total) 0 d, 0 h, 0 min, 0.162 sec
SCC setup ... 0 min, 0.001 sec ( 0.441%)
Dispersion ... 0 min, 0.002 sec ( 0.975%)
classical contributions ... 0 min, 0.000 sec ( 0.225%)
integral evaluation ... 0 min, 0.022 sec ( 13.317%)
iterations ... 0 min, 0.061 sec ( 37.413%)
molecular gradient ... 0 min, 0.076 sec ( 47.021%)
printout ... 0 min, 0.001 sec ( 0.597%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.285809072848 Eh ::
:: gradient norm 0.083514832758 Eh/a0 ::
:: HOMO-LUMO gap 0.678569563092 eV ::
::.................................................::
:: SCC energy -108.164311221005 Eh ::
:: -> isotropic ES 0.006209266063 Eh ::
:: -> anisotropic ES 0.012440907355 Eh ::
:: -> anisotropic XC 0.048525678654 Eh ::
:: -> dispersion -0.115292171614 Eh ::
:: repulsion energy 1.877129933938 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000020 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.285809072848 Eh |
| GRADIENT NORM 0.083514832758 Eh/α |
| HOMO-LUMO GAP 0.678569563092 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:15.343
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.194 sec
* cpu-time: 0 d, 0 h, 0 min, 0.193 sec
* ratio c/w: 0.994 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.163 sec
* cpu-time: 0 d, 0 h, 0 min, 0.162 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.285809072850
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.285809073 Eh
Current gradient norm .... 0.083514833 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 .... 0.770116436
Lowest eigenvalues of augmented Hessian:
-0.047533435 0.007886015 0.009713489 0.012004575 0.012456161
Length of the computed step .... 0.828320645
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.047533
iter: 1 x= -0.077236 g= 20.069441 f(x)= 0.596115
iter: 2 x= -0.113299 g= 6.774778 f(x)= 0.244321
iter: 3 x= -0.147046 g= 2.654370 f(x)= 0.089577
iter: 4 x= -0.165526 g= 1.358462 f(x)= 0.025104
iter: 5 x= -0.169136 g= 0.994927 f(x)= 0.003592
iter: 6 x= -0.169243 g= 0.939610 f(x)= 0.000101
iter: 7 x= -0.169244 g= 0.938025 f(x)= 0.000000
iter: 8 x= -0.169244 g= 0.938023 f(x)= 0.000000
iter: 9 x= -0.169244 g= 0.938023 f(x)= 0.000000
The output lambda is .... -0.169244 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0759945881 RMS(Int)= 0.3874563371
Iter 1: RMS(Cart)= 0.0020298973 RMS(Int)= 0.0007007575
Iter 2: RMS(Cart)= 0.0001111475 RMS(Int)= 0.0000351191
Iter 3: RMS(Cart)= 0.0000072550 RMS(Int)= 0.0000028588
Iter 4: RMS(Cart)= 0.0000004978 RMS(Int)= 0.0000001962
Iter 5: RMS(Cart)= 0.0000000362 RMS(Int)= 0.0000000147
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0185969832 0.0000050000 NO
RMS gradient 0.0025438787 0.0001000000 NO
MAX gradient 0.0152340695 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0796474737 0.0040000000 NO
........................................................
Max(Bonds) 0.0062 Max(Angles) 1.61
Max(Dihed) 4.56 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) 1.3453 0.000319 -0.0012 1.3442
2. B(C 2,C 1) 1.5209 0.000225 -0.0009 1.5200
3. B(C 3,C 2) 1.5560 0.002903 -0.0062 1.5498
4. B(C 4,C 3) 1.5688 0.000702 -0.0019 1.5669
5. B(C 5,C 4) 1.4908 0.000352 -0.0003 1.4905
6. B(C 6,C 5) 1.3930 0.000202 -0.0007 1.3923
7. B(C 7,C 6) 1.5306 0.002971 -0.0057 1.5249
8. B(C 8,C 7) 1.5375 0.000017 -0.0001 1.5374
9. B(C 9,C 8) 1.5224 0.000986 -0.0009 1.5215
10. B(C 10,C 9) 1.5040 -0.000353 0.0012 1.5051
11. B(C 11,C 10) 1.4320 0.004700 -0.0058 1.4261
12. B(C 12,C 11) 1.4973 -0.001119 0.0021 1.4994
13. B(C 13,C 12) 1.5319 0.000737 -0.0012 1.5307
14. B(C 14,C 13) 1.5028 0.000090 -0.0001 1.5027
15. B(C 15,C 14) 1.3815 -0.000054 0.0001 1.3816
16. B(C 16,C 15) 1.3856 0.000292 -0.0005 1.3851
17. B(C 17,C 16) 1.3789 -0.000641 0.0009 1.3798
18. B(C 18,C 17) 1.5019 0.000133 -0.0002 1.5017
19. B(C 19,C 18) 1.5335 0.000190 -0.0006 1.5330
20. B(C 20,C 19) 1.5002 -0.000636 0.0010 1.5011
21. B(C 21,C 20) 1.3634 -0.000510 0.0003 1.3637
22. B(C 22,C 21) 1.4145 -0.000910 0.0011 1.4156
23. B(C 23,C 22) 1.3914 -0.000762 0.0005 1.3919
24. B(C 24,C 23) 1.3971 -0.000627 0.0004 1.3975
25. B(C 25,C 24) 1.4176 -0.000686 0.0006 1.4182
26. B(C 26,C 25) 1.3703 -0.000266 -0.0003 1.3701
27. B(C 27,C 26) 1.4132 0.001168 -0.0017 1.4115
28. B(C 27,C 0) 1.4647 0.000079 -0.0006 1.4641
29. B(C 28,C 27) 1.3796 0.000300 0.0002 1.3799
30. B(C 29,C 28) 1.3970 -0.000916 0.0013 1.3983
31. B(C 29,C 24) 1.4268 0.001776 -0.0021 1.4247
32. B(C 30,C 29) 1.4148 -0.000346 0.0004 1.4152
33. B(C 31,C 30) 1.4414 0.000089 0.0004 1.4418
34. B(C 32,C 31) 1.3645 -0.000465 0.0009 1.3654
35. B(C 32,C 5) 1.4794 0.003145 -0.0015 1.4779
36. B(C 33,C 32) 1.4611 0.000321 0.0003 1.4614
37. B(C 33,C 28) 1.4773 0.000549 -0.0002 1.4772
38. B(C 33,C 2) 1.5482 -0.001211 0.0024 1.5506
39. B(C 34,C 31) 1.4591 -0.001333 0.0027 1.4617
40. B(C 35,C 34) 1.4233 0.001549 -0.0018 1.4215
41. B(C 35,C 10) 1.4195 0.001302 -0.0016 1.4180
42. B(C 35,C 6) 1.4800 0.000953 -0.0011 1.4788
43. B(C 36,C 34) 1.4122 0.001040 -0.0018 1.4104
44. B(C 37,C 36) 1.4220 0.000187 -0.0004 1.4216
45. B(C 37,C 11) 1.3997 0.000810 -0.0012 1.3984
46. B(C 38,C 37) 1.4445 0.000350 -0.0001 1.4444
47. B(C 38,C 14) 1.4016 -0.000085 0.0000 1.4016
48. B(C 39,C 38) 1.4176 0.000609 -0.0010 1.4166
49. B(C 39,C 17) 1.4043 0.000300 -0.0006 1.4038
50. B(C 40,C 39) 1.4369 -0.000735 0.0012 1.4381
51. B(C 40,C 20) 1.4247 0.000725 -0.0011 1.4236
52. B(C 41,C 40) 1.3992 0.000628 -0.0012 1.3980
53. B(C 41,C 36) 1.4324 0.000514 -0.0003 1.4321
54. B(C 42,C 41) 1.4272 -0.000324 0.0001 1.4272
55. B(C 42,C 30) 1.3924 -0.000585 0.0010 1.3934
56. B(C 42,C 22) 1.4311 0.001671 -0.0023 1.4289
57. B(H 43,C 0) 1.0814 -0.000084 0.0001 1.0815
58. B(H 44,C 1) 1.0805 -0.000064 0.0000 1.0806
59. B(H 45,C 2) 1.1019 -0.000036 0.0000 1.1019
60. B(H 46,C 3) 1.0894 -0.000227 0.0004 1.0899
61. B(H 47,C 3) 1.0918 -0.000074 0.0001 1.0919
62. B(H 48,C 4) 1.1104 0.000650 -0.0014 1.1090
63. B(H 49,C 4) 1.0906 0.000360 -0.0008 1.0898
64. B(H 50,C 7) 1.0923 -0.000090 0.0002 1.0925
65. B(H 51,C 7) 1.0957 -0.000268 0.0004 1.0961
66. B(H 52,C 8) 1.0915 -0.000037 0.0001 1.0916
67. B(H 53,C 8) 1.0909 -0.000059 0.0001 1.0911
68. B(H 54,C 9) 1.0970 -0.000137 0.0002 1.0972
69. B(H 55,C 9) 1.0919 0.000224 -0.0005 1.0914
70. B(H 56,C 12) 1.0953 -0.000175 0.0003 1.0956
71. B(H 57,C 12) 1.0947 0.000414 -0.0009 1.0938
72. B(H 58,C 13) 1.0955 0.000028 -0.0001 1.0955
73. B(H 59,C 13) 1.0928 -0.000102 0.0002 1.0930
74. B(H 60,C 15) 1.0807 -0.000115 0.0001 1.0808
75. B(H 61,C 16) 1.0810 -0.000021 -0.0000 1.0810
76. B(H 62,C 18) 1.0960 0.000008 -0.0001 1.0959
77. B(H 63,C 18) 1.0933 0.000014 -0.0001 1.0932
78. B(H 64,C 19) 1.0923 -0.000018 0.0000 1.0923
79. B(H 65,C 19) 1.0964 0.000063 -0.0002 1.0962
80. B(H 66,C 21) 1.0826 0.000217 -0.0005 1.0821
81. B(H 67,C 23) 1.0832 0.000474 -0.0010 1.0822
82. B(H 68,C 25) 1.0822 0.000300 -0.0006 1.0817
83. B(H 69,C 26) 1.0811 -0.000037 0.0001 1.0812
84. B(H 70,C 33) 1.1061 0.000278 -0.0006 1.1055
85. A(C 1,C 0,C 27) 121.52 0.000565 -0.10 121.42
86. A(C 27,C 0,H 43) 118.11 -0.000132 0.02 118.13
87. A(C 1,C 0,H 43) 119.87 -0.000445 0.09 119.96
88. A(C 0,C 1,C 2) 120.97 0.000334 -0.08 120.89
89. A(C 0,C 1,H 44) 120.09 -0.000501 0.11 120.20
90. A(C 2,C 1,H 44) 118.50 0.000337 -0.08 118.42
91. A(C 33,C 2,H 45) 114.06 0.000702 -0.23 113.83
92. A(C 3,C 2,C 33) 108.40 -0.000212 0.10 108.51
93. A(C 1,C 2,H 45) 104.72 -0.000270 0.10 104.82
94. A(C 1,C 2,C 33) 100.33 -0.001218 0.33 100.66
95. A(C 1,C 2,C 3) 123.53 0.002115 -0.60 122.93
96. A(C 3,C 2,H 45) 106.07 -0.000970 0.25 106.32
97. A(C 2,C 3,C 4) 107.72 -0.000201 0.12 107.84
98. A(C 4,C 3,H 46) 108.52 0.001362 -0.32 108.20
99. A(C 2,C 3,H 47) 107.72 0.000692 -0.15 107.57
100. A(C 4,C 3,H 47) 111.86 -0.001437 0.28 112.14
101. A(C 2,C 3,H 46) 112.32 -0.000631 0.11 112.43
102. A(H 46,C 3,H 47) 108.75 0.000151 -0.03 108.71
103. A(C 3,C 4,H 48) 97.50 -0.003953 1.19 98.69
104. A(C 3,C 4,H 49) 122.16 0.004910 -1.25 120.91
105. A(C 5,C 4,H 48) 104.31 0.001198 -0.08 104.23
106. A(C 3,C 4,C 5) 105.29 -0.000708 0.14 105.43
107. A(H 48,C 4,H 49) 95.43 -0.005483 1.55 96.98
108. A(C 5,C 4,H 49) 125.31 0.000445 -0.23 125.08
109. A(C 4,C 5,C 6) 142.93 0.006496 -1.61 141.33
110. A(C 4,C 5,C 32) 99.61 -0.002749 0.79 100.40
111. A(C 6,C 5,C 32) 105.23 -0.005241 1.31 106.53
112. A(C 7,C 6,C 35) 107.49 -0.001623 0.43 107.92
113. A(C 5,C 6,C 35) 113.30 -0.001401 0.31 113.61
114. A(C 5,C 6,C 7) 118.56 -0.000155 0.26 118.82
115. A(C 6,C 7,H 51) 111.77 -0.001207 0.39 112.16
116. A(C 8,C 7,H 50) 110.74 0.001210 -0.30 110.44
117. A(C 6,C 7,H 50) 111.20 0.000356 -0.14 111.06
118. A(C 6,C 7,C 8) 107.46 0.002788 -0.78 106.68
119. A(H 50,C 7,H 51) 106.58 -0.000656 0.21 106.79
120. A(C 8,C 7,H 51) 109.11 -0.002592 0.67 109.78
121. A(C 7,C 8,C 9) 107.47 -0.001381 0.41 107.88
122. A(C 9,C 8,H 52) 110.49 -0.000148 -0.00 110.49
123. A(C 7,C 8,H 52) 111.05 0.000757 -0.17 110.88
124. A(C 9,C 8,H 53) 109.64 -0.000143 0.05 109.69
125. A(H 52,C 8,H 53) 108.64 -0.000070 0.00 108.64
126. A(C 7,C 8,H 53) 109.53 0.000987 -0.29 109.25
127. A(C 8,C 9,H 55) 114.18 0.000878 -0.24 113.94
128. A(C 10,C 9,H 55) 113.07 -0.001610 0.39 113.46
129. A(C 8,C 9,C 10) 110.28 -0.001730 0.56 110.84
130. A(C 10,C 9,H 54) 104.43 0.002961 -0.78 103.64
131. A(C 8,C 9,H 54) 107.40 0.001003 -0.28 107.13
132. A(H 54,C 9,H 55) 106.78 -0.001100 0.25 107.03
133. A(C 11,C 10,C 35) 112.51 -0.000619 0.25 112.76
134. A(C 9,C 10,C 35) 114.15 -0.000591 0.29 114.43
135. A(C 9,C 10,C 11) 119.13 -0.003266 0.92 120.05
136. A(C 10,C 11,C 37) 117.04 -0.003418 0.88 117.92
137. A(C 12,C 11,C 37) 122.57 0.001211 -0.25 122.32
138. A(C 10,C 11,C 12) 116.61 -0.000134 0.16 116.77
139. A(H 56,C 12,H 57) 105.04 -0.000784 0.20 105.24
140. A(C 13,C 12,H 57) 109.43 -0.000705 0.21 109.64
141. A(C 11,C 12,C 13) 115.97 -0.000887 0.17 116.14
142. A(C 11,C 12,H 57) 107.38 -0.000227 0.12 107.50
143. A(C 13,C 12,H 56) 110.12 0.001411 -0.35 109.77
144. A(C 11,C 12,H 56) 108.31 0.001152 -0.32 107.99
145. A(C 12,C 13,C 14) 115.63 0.000579 -0.12 115.51
146. A(H 58,C 13,H 59) 106.47 0.000142 -0.03 106.44
147. A(C 12,C 13,H 59) 109.54 -0.000180 0.01 109.55
148. A(C 14,C 13,H 59) 108.54 0.001021 -0.26 108.28
149. A(C 14,C 13,H 58) 107.44 -0.000580 0.14 107.58
150. A(C 12,C 13,H 58) 108.82 -0.001020 0.27 109.10
151. A(C 13,C 14,C 15) 117.24 -0.000293 0.07 117.31
152. A(C 15,C 14,C 38) 119.60 0.000057 -0.02 119.58
153. A(C 13,C 14,C 38) 122.95 0.000129 -0.02 122.93
154. A(C 14,C 15,C 16) 120.71 -0.000355 0.08 120.80
155. A(C 16,C 15,H 60) 119.73 0.000053 -0.01 119.71
156. A(C 14,C 15,H 60) 119.55 0.000291 -0.07 119.49
157. A(C 15,C 16,H 61) 119.53 -0.000472 0.10 119.63
158. A(C 17,C 16,H 61) 119.70 0.000296 -0.07 119.63
159. A(C 15,C 16,C 17) 120.75 0.000152 -0.02 120.73
160. A(C 18,C 17,C 39) 122.30 -0.000793 0.19 122.49
161. A(C 16,C 17,C 39) 119.82 0.000608 -0.14 119.69
162. A(C 16,C 17,C 18) 117.85 0.000197 -0.05 117.80
163. A(C 19,C 18,H 62) 108.47 0.000087 -0.02 108.45
164. A(C 19,C 18,H 63) 110.35 -0.000229 0.03 110.39
165. A(H 62,C 18,H 63) 105.73 -0.000352 0.10 105.83
166. A(C 17,C 18,H 63) 108.81 0.000153 -0.04 108.76
167. A(C 17,C 18,H 62) 106.41 0.000018 -0.01 106.40
168. A(C 17,C 18,C 19) 116.47 0.000268 -0.05 116.42
169. A(C 20,C 19,H 65) 106.93 0.000521 -0.12 106.81
170. A(C 20,C 19,H 64) 109.22 0.000883 -0.22 109.00
171. A(C 18,C 19,C 20) 116.43 0.000275 -0.07 116.37
172. A(C 18,C 19,H 64) 109.96 -0.000804 0.17 110.13
173. A(H 64,C 19,H 65) 106.05 0.000012 0.01 106.06
174. A(C 18,C 19,H 65) 107.70 -0.000902 0.23 107.94
175. A(C 19,C 20,C 21) 117.98 0.000259 -0.09 117.89
176. A(C 21,C 20,C 40) 120.80 0.000432 -0.07 120.73
177. A(C 19,C 20,C 40) 121.21 -0.000668 0.16 121.37
178. A(C 20,C 21,C 22) 122.45 0.000560 -0.12 122.33
179. A(C 22,C 21,H 66) 118.29 0.000163 -0.03 118.25
180. A(C 20,C 21,H 66) 119.27 -0.000726 0.16 119.42
181. A(C 21,C 22,C 23) 123.20 0.002256 -0.54 122.66
182. A(C 23,C 22,C 42) 119.99 -0.001196 0.28 120.27
183. A(C 21,C 22,C 42) 116.80 -0.001042 0.25 117.05
184. A(C 22,C 23,C 24) 122.43 0.002162 -0.47 121.96
185. A(C 24,C 23,H 67) 118.83 -0.001430 0.31 119.14
186. A(C 22,C 23,H 67) 118.74 -0.000698 0.15 118.89
187. A(C 23,C 24,C 29) 117.41 -0.001179 0.29 117.70
188. A(C 23,C 24,C 25) 125.58 0.002718 -0.66 124.92
189. A(C 25,C 24,C 29) 117.01 -0.001526 0.37 117.37
190. A(C 24,C 25,C 26) 123.00 0.001439 -0.32 122.68
191. A(C 26,C 25,H 68) 118.62 -0.001822 0.40 119.02
192. A(C 24,C 25,H 68) 118.27 0.000415 -0.09 118.18
193. A(C 25,C 26,C 27) 120.19 0.000083 0.01 120.20
194. A(C 27,C 26,H 69) 119.84 0.000069 -0.01 119.83
195. A(C 25,C 26,H 69) 119.91 -0.000202 0.02 119.93
196. A(C 26,C 27,C 28) 116.62 -0.001716 0.40 117.02
197. A(C 0,C 27,C 28) 114.63 -0.000622 0.15 114.78
198. A(C 0,C 27,C 26) 127.97 0.002395 -0.57 127.40
199. A(C 29,C 28,C 33) 120.84 0.000068 0.00 120.84
200. A(C 27,C 28,C 33) 114.35 -0.001535 0.39 114.74
201. A(C 27,C 28,C 29) 124.79 0.001507 -0.40 124.39
202. A(C 28,C 29,C 30) 121.57 0.000993 -0.21 121.35
203. A(C 24,C 29,C 30) 120.52 -0.000998 0.21 120.73
204. A(C 24,C 29,C 28) 117.89 0.000055 -0.01 117.88
205. A(C 31,C 30,C 42) 119.33 -0.001330 0.32 119.65
206. A(C 29,C 30,C 42) 121.01 0.001756 -0.42 120.59
207. A(C 29,C 30,C 31) 119.58 -0.000579 0.16 119.74
208. A(C 32,C 31,C 34) 121.32 -0.001199 0.29 121.61
209. A(C 30,C 31,C 34) 120.57 0.001707 -0.38 120.19
210. A(C 30,C 31,C 32) 117.54 -0.000805 0.20 117.74
211. A(C 31,C 32,C 33) 125.33 0.001690 -0.42 124.90
212. A(C 5,C 32,C 33) 118.82 -0.002785 0.62 119.44
213. A(C 5,C 32,C 31) 110.40 0.001917 -0.46 109.94
214. A(C 28,C 33,C 32) 112.61 -0.001902 0.44 113.05
215. A(C 2,C 33,C 32) 115.33 0.002239 -0.56 114.77
216. A(C 2,C 33,C 28) 109.27 0.002158 -0.59 108.68
217. A(C 32,C 33,H 70) 105.45 -0.002915 0.80 106.25
218. A(C 28,C 33,H 70) 109.70 0.000129 0.01 109.71
219. A(C 2,C 33,H 70) 103.95 0.000167 -0.03 103.93
220. A(C 35,C 34,C 36) 118.54 0.000055 0.06 118.60
221. A(C 31,C 34,C 36) 118.56 -0.000202 0.03 118.60
222. A(C 31,C 34,C 35) 119.81 -0.001220 0.34 120.14
223. A(C 10,C 35,C 34) 117.15 -0.002329 0.61 117.76
224. A(C 6,C 35,C 34) 109.98 0.000449 0.00 109.98
225. A(C 6,C 35,C 10) 120.11 -0.001427 0.43 120.54
226. A(C 37,C 36,C 41) 120.77 0.001114 -0.25 120.51
227. A(C 34,C 36,C 41) 119.99 -0.001624 0.35 120.35
228. A(C 34,C 36,C 37) 118.80 0.000240 -0.01 118.79
229. A(C 36,C 37,C 38) 118.93 -0.000666 0.13 119.06
230. A(C 11,C 37,C 38) 120.31 -0.000379 0.06 120.36
231. A(C 11,C 37,C 36) 119.39 0.000640 -0.06 119.33
232. A(C 37,C 38,C 39) 119.44 -0.000282 0.08 119.52
233. A(C 14,C 38,C 39) 119.63 0.000434 -0.09 119.54
234. A(C 14,C 38,C 37) 120.47 -0.000312 0.06 120.53
235. A(C 38,C 39,C 40) 120.45 0.000582 -0.12 120.34
236. A(C 17,C 39,C 40) 120.12 0.000324 -0.08 120.05
237. A(C 17,C 39,C 38) 119.09 -0.001000 0.22 119.31
238. A(C 39,C 40,C 41) 119.96 0.000193 -0.05 119.91
239. A(C 20,C 40,C 41) 118.96 -0.000631 0.15 119.11
240. A(C 20,C 40,C 39) 120.81 0.000344 -0.07 120.74
241. A(C 40,C 41,C 42) 119.64 -0.000326 0.06 119.69
242. A(C 36,C 41,C 42) 120.60 0.001266 -0.27 120.34
243. A(C 36,C 41,C 40) 119.67 -0.001065 0.26 119.93
244. A(C 30,C 42,C 41) 120.70 0.000069 -0.02 120.68
245. A(C 22,C 42,C 41) 120.80 0.000678 -0.15 120.64
246. A(C 22,C 42,C 30) 118.42 -0.000835 0.21 118.63
247. D(C 2,C 1,C 0,C 27) 11.77 0.003641 -1.08 10.69
248. D(H 44,C 1,C 0,C 27) -160.51 0.002132 -0.64 -161.15
249. D(H 44,C 1,C 0,H 43) 11.26 0.002022 -0.63 10.63
250. D(C 2,C 1,C 0,H 43) -176.47 0.003532 -1.06 -177.53
251. D(C 3,C 2,C 1,H 44) -35.87 -0.002080 0.71 -35.17
252. D(C 33,C 2,C 1,C 0) 31.35 -0.003420 1.06 32.40
253. D(C 33,C 2,C 1,H 44) -156.26 -0.001998 0.64 -155.62
254. D(H 45,C 2,C 1,H 44) 85.29 -0.002185 0.73 86.02
255. D(H 45,C 2,C 1,C 0) -87.10 -0.003608 1.14 -85.96
256. D(C 3,C 2,C 1,C 0) 151.73 -0.003503 1.12 152.86
257. D(H 46,C 3,C 2,C 33) -169.93 0.003029 -0.98 -170.91
258. D(C 4,C 3,C 2,C 33) -50.48 0.004203 -1.23 -51.71
259. D(C 4,C 3,C 2,C 1) -167.05 0.004602 -1.37 -168.42
260. D(H 47,C 3,C 2,C 33) 70.35 0.002768 -0.92 69.43
261. D(H 46,C 3,C 2,C 1) 73.50 0.003428 -1.12 72.38
262. D(H 47,C 3,C 2,H 45) -166.77 0.002921 -0.99 -167.76
263. D(C 4,C 3,C 2,H 45) 72.40 0.004357 -1.30 71.10
264. D(H 47,C 3,C 2,C 1) -46.22 0.003167 -1.05 -47.28
265. D(H 46,C 3,C 2,H 45) -47.04 0.003182 -1.06 -48.10
266. D(H 48,C 4,C 3,C 2) -31.99 0.000888 -0.43 -32.42
267. D(C 5,C 4,C 3,C 2) 75.14 0.000710 -0.11 75.03
268. D(H 48,C 4,C 3,H 47) -150.18 0.000997 -0.50 -150.68
269. D(H 49,C 4,C 3,C 2) -133.26 0.008883 -2.85 -136.11
270. D(H 49,C 4,C 3,H 46) -11.43 0.008799 -2.83 -14.26
271. D(H 49,C 4,C 3,H 47) 108.54 0.008992 -2.91 105.63
272. D(C 5,C 4,C 3,H 46) -163.03 0.000626 -0.09 -163.12
273. D(C 5,C 4,C 3,H 47) -43.05 0.000819 -0.18 -43.23
274. D(H 48,C 4,C 3,H 46) 89.85 0.000804 -0.41 89.43
275. D(C 6,C 5,C 4,H 48) -104.12 -0.001653 0.47 -103.65
276. D(C 6,C 5,C 4,H 49) 3.35 -0.007685 2.34 5.69
277. D(C 6,C 5,C 4,C 3) 153.79 0.002461 -0.83 152.95
278. D(C 32,C 5,C 4,H 48) 27.64 -0.009202 2.70 30.33
279. D(C 32,C 5,C 4,H 49) 135.11 -0.015234 4.56 139.68
280. D(C 32,C 5,C 4,C 3) -74.45 -0.005088 1.39 -73.06
281. D(C 35,C 6,C 5,C 4) 57.76 -0.010411 3.11 60.88
282. D(C 35,C 6,C 5,C 32) -72.58 -0.003606 1.03 -71.54
283. D(C 7,C 6,C 5,C 4) -174.87 -0.014394 4.30 -170.57
284. D(C 7,C 6,C 5,C 32) 54.80 -0.007589 2.22 57.02
285. D(H 51,C 7,C 6,C 35) 60.29 -0.000129 -0.09 60.20
286. D(H 50,C 7,C 6,C 5) 49.20 0.002205 -0.72 48.48
287. D(C 8,C 7,C 6,C 35) -59.40 0.001983 -0.65 -60.04
288. D(C 8,C 7,C 6,C 5) 170.54 0.005710 -1.71 168.83
289. D(H 51,C 7,C 6,C 5) -69.78 0.003598 -1.15 -70.93
290. D(H 50,C 7,C 6,C 35) 179.26 -0.001521 0.35 179.61
291. D(H 53,C 8,C 7,H 51) -172.84 0.000572 -0.16 -173.00
292. D(H 53,C 8,C 7,H 50) 70.15 0.002226 -0.64 69.51
293. D(H 52,C 8,C 7,H 51) 67.17 -0.000460 0.14 67.30
294. D(H 52,C 8,C 7,C 6) -171.47 -0.001752 0.54 -170.94
295. D(H 52,C 8,C 7,H 50) -49.84 0.001194 -0.34 -50.19
296. D(C 9,C 8,C 7,H 51) -53.79 0.000149 -0.03 -53.81
297. D(H 53,C 8,C 7,C 6) -51.47 -0.000721 0.24 -51.24
298. D(C 9,C 8,C 7,H 50) -170.79 0.001803 -0.51 -171.30
299. D(C 9,C 8,C 7,C 6) 67.58 -0.001143 0.37 67.95
300. D(H 55,C 9,C 8,H 53) -69.05 0.000320 -0.02 -69.07
301. D(H 55,C 9,C 8,C 7) 171.97 0.000020 0.06 172.03
302. D(H 55,C 9,C 8,H 52) 50.67 0.000051 0.01 50.68
303. D(H 54,C 9,C 8,H 52) -67.52 0.000221 0.03 -67.48
304. D(H 54,C 9,C 8,H 53) 172.77 0.000490 0.00 172.77
305. D(C 10,C 9,C 8,H 53) 59.55 -0.002670 0.79 60.34
306. D(H 54,C 9,C 8,C 7) 53.78 0.000190 0.08 53.87
307. D(C 10,C 9,C 8,H 52) 179.27 -0.002939 0.82 180.08
308. D(C 10,C 9,C 8,C 7) -59.43 -0.002970 0.87 -58.56
309. D(C 11,C 10,C 9,C 8) -177.06 0.002808 -0.82 -177.88
310. D(C 11,C 10,C 9,H 54) 67.83 0.000870 -0.35 67.48
311. D(C 35,C 10,C 9,H 55) 175.24 0.007108 -2.20 173.04
312. D(C 35,C 10,C 9,C 8) 46.04 0.008710 -2.64 43.40
313. D(C 11,C 10,C 9,H 55) -47.86 0.001206 -0.38 -48.24
314. D(C 35,C 10,C 9,H 54) -69.07 0.006772 -2.17 -71.24
315. D(C 37,C 11,C 10,C 35) 43.99 0.007481 -2.24 41.75
316. D(C 37,C 11,C 10,C 9) -93.56 0.013258 -4.03 -97.59
317. D(C 12,C 11,C 10,C 35) -157.33 0.001470 -0.41 -157.75
318. D(C 12,C 11,C 10,C 9) 65.11 0.007246 -2.20 62.91
319. D(H 57,C 12,C 11,C 37) 139.38 -0.003383 1.01 140.39
320. D(H 57,C 12,C 11,C 10) -18.01 0.004077 -1.27 -19.29
321. D(H 56,C 12,C 11,C 37) -107.67 -0.003849 1.15 -106.52
322. D(H 56,C 12,C 11,C 10) 94.93 0.003610 -1.13 93.81
323. D(C 13,C 12,C 11,C 37) 16.68 -0.001679 0.54 17.22
324. D(C 13,C 12,C 11,C 10) -140.71 0.005780 -1.74 -142.45
325. D(H 59,C 13,C 12,H 56) -15.28 0.001508 -0.50 -15.77
326. D(H 58,C 13,C 12,H 57) -16.33 0.001456 -0.46 -16.79
327. D(H 58,C 13,C 12,H 56) -131.31 0.002010 -0.62 -131.93
328. D(H 58,C 13,C 12,C 11) 105.28 -0.000032 -0.02 105.26
329. D(H 59,C 13,C 12,C 11) -138.69 -0.000534 0.10 -138.59
330. D(C 14,C 13,C 12,H 57) -137.30 0.002595 -0.77 -138.07
331. D(C 14,C 13,C 12,H 56) 107.72 0.003148 -0.93 106.79
332. D(H 59,C 13,C 12,H 57) 99.70 0.000955 -0.33 99.37
333. D(C 14,C 13,C 12,C 11) -15.70 0.001106 -0.33 -16.02
334. D(C 38,C 14,C 13,H 58) -112.95 0.001691 -0.48 -113.42
335. D(C 38,C 14,C 13,H 59) 132.29 0.001312 -0.39 131.91
336. D(C 15,C 14,C 13,H 58) 61.78 0.000346 -0.08 61.70
337. D(C 15,C 14,C 13,H 59) -52.98 -0.000033 0.02 -52.96
338. D(C 38,C 14,C 13,C 12) 8.77 0.000318 -0.10 8.68
339. D(C 15,C 14,C 13,C 12) -176.50 -0.001027 0.30 -176.19
340. D(H 60,C 15,C 14,C 38) 177.14 -0.000636 0.19 177.34
341. D(H 60,C 15,C 14,C 13) 2.23 0.000657 -0.19 2.04
342. D(C 16,C 15,C 14,C 38) -1.95 0.000129 -0.03 -1.98
343. D(C 16,C 15,C 14,C 13) -176.86 0.001422 -0.42 -177.28
344. D(H 61,C 16,C 15,C 14) -177.76 -0.000334 0.09 -177.67
345. D(C 17,C 16,C 15,H 60) -175.37 0.001519 -0.44 -175.81
346. D(C 17,C 16,C 15,C 14) 3.72 0.000754 -0.22 3.50
347. D(H 61,C 16,C 15,H 60) 3.15 0.000431 -0.14 3.01
348. D(C 39,C 17,C 16,H 61) -178.51 0.000395 -0.11 -178.62
349. D(C 39,C 17,C 16,C 15) 0.01 -0.000706 0.20 0.21
350. D(C 18,C 17,C 16,H 61) 3.24 -0.000031 0.00 3.25
351. D(C 18,C 17,C 16,C 15) -178.24 -0.001132 0.31 -177.93
352. D(H 63,C 18,C 17,C 39) 136.76 0.000916 -0.30 136.46
353. D(H 62,C 18,C 17,C 39) -109.73 0.000590 -0.21 -109.94
354. D(H 62,C 18,C 17,C 16) 68.47 0.001054 -0.33 68.14
355. D(H 63,C 18,C 17,C 16) -45.04 0.001379 -0.42 -45.46
356. D(C 19,C 18,C 17,C 39) 11.30 0.000888 -0.27 11.03
357. D(C 19,C 18,C 17,C 16) -170.49 0.001352 -0.39 -170.89
358. D(H 65,C 19,C 18,H 63) 118.00 -0.000800 0.22 118.22
359. D(H 65,C 19,C 18,C 17) -117.33 -0.000574 0.15 -117.19
360. D(H 64,C 19,C 18,H 63) 2.87 0.000104 -0.01 2.85
361. D(H 64,C 19,C 18,H 62) -112.53 0.000600 -0.14 -112.67
362. D(H 64,C 19,C 18,C 17) 127.54 0.000330 -0.08 127.45
363. D(C 20,C 19,C 18,H 63) -122.00 -0.000629 0.19 -121.80
364. D(H 65,C 19,C 18,H 62) 2.60 -0.000303 0.09 2.69
365. D(C 20,C 19,C 18,H 62) 122.61 -0.000132 0.06 122.67
366. D(C 20,C 19,C 18,C 17) 2.67 -0.000403 0.12 2.79
367. D(C 40,C 20,C 19,H 65) 105.79 -0.000927 0.28 106.07
368. D(C 40,C 20,C 19,H 64) -139.87 -0.000207 0.11 -139.76
369. D(C 40,C 20,C 19,C 18) -14.63 -0.000334 0.11 -14.52
370. D(C 21,C 20,C 19,H 65) -72.86 -0.002044 0.59 -72.26
371. D(C 21,C 20,C 19,H 64) 41.48 -0.001325 0.43 41.92
372. D(C 21,C 20,C 19,C 18) 166.72 -0.001451 0.43 167.15
373. D(C 22,C 21,C 20,C 19) 178.86 0.002626 -0.78 178.08
374. D(H 66,C 21,C 20,C 40) -179.86 -0.000498 0.12 -179.73
375. D(H 66,C 21,C 20,C 19) -1.20 0.000599 -0.19 -1.40
376. D(C 22,C 21,C 20,C 40) 0.21 0.001529 -0.47 -0.26
377. D(C 42,C 22,C 21,H 66) 173.80 -0.000685 0.23 174.03
378. D(C 42,C 22,C 21,C 20) -6.26 -0.002694 0.82 -5.44
379. D(C 23,C 22,C 21,H 66) -5.03 -0.001728 0.54 -4.49
380. D(C 23,C 22,C 21,C 20) 174.91 -0.003737 1.12 176.03
381. D(H 67,C 23,C 22,C 42) -176.72 -0.000143 0.01 -176.72
382. D(H 67,C 23,C 22,C 21) 2.07 0.000935 -0.31 1.76
383. D(C 24,C 23,C 22,C 42) 2.20 0.002041 -0.64 1.56
384. D(C 24,C 23,C 22,C 21) -179.00 0.003119 -0.96 -179.96
385. D(C 29,C 24,C 23,H 67) 173.85 -0.001300 0.40 174.25
386. D(C 29,C 24,C 23,C 22) -5.08 -0.003493 1.05 -4.03
387. D(C 25,C 24,C 23,H 67) -5.05 -0.002096 0.66 -4.39
388. D(C 25,C 24,C 23,C 22) 176.02 -0.004289 1.30 177.33
389. D(H 68,C 25,C 24,C 29) -178.37 0.001209 -0.39 -178.75
390. D(H 68,C 25,C 24,C 23) 0.53 0.002006 -0.64 -0.11
391. D(C 26,C 25,C 24,C 29) -2.35 0.001672 -0.52 -2.87
392. D(C 26,C 25,C 24,C 23) 176.55 0.002469 -0.78 175.77
393. D(H 69,C 26,C 25,H 68) -5.29 -0.001303 0.42 -4.87
394. D(H 69,C 26,C 25,C 24) 178.70 -0.001853 0.58 179.28
395. D(C 27,C 26,C 25,H 68) 171.91 -0.002506 0.75 172.65
396. D(C 27,C 26,C 25,C 24) -4.10 -0.003056 0.90 -3.20
397. D(C 28,C 27,C 26,H 69) -174.90 0.000331 -0.10 -175.00
398. D(C 28,C 27,C 26,C 25) 7.90 0.001540 -0.42 7.48
399. D(C 0,C 27,C 26,H 69) 15.88 0.000066 -0.03 15.84
400. D(C 0,C 27,C 26,C 25) -161.32 0.001275 -0.36 -161.68
401. D(C 28,C 27,C 0,H 43) 164.55 -0.001388 0.40 164.95
402. D(C 28,C 27,C 0,C 1) -23.55 -0.001522 0.42 -23.13
403. D(C 26,C 27,C 0,H 43) -26.05 -0.001235 0.36 -25.69
404. D(C 26,C 27,C 0,C 1) 145.86 -0.001369 0.37 146.23
405. D(C 33,C 28,C 27,C 26) 175.91 -0.000526 0.19 176.10
406. D(C 33,C 28,C 27,C 0) -13.43 0.000057 0.05 -13.38
407. D(C 29,C 28,C 27,C 26) -5.68 0.001116 -0.35 -6.03
408. D(C 29,C 28,C 27,C 0) 164.98 0.001699 -0.49 164.49
409. D(C 30,C 29,C 28,C 33) -0.51 -0.002435 0.68 0.17
410. D(C 30,C 29,C 28,C 27) -178.82 -0.004155 1.25 -177.56
411. D(C 24,C 29,C 28,C 33) 177.71 -0.000637 0.12 177.83
412. D(C 24,C 29,C 28,C 27) -0.60 -0.002357 0.69 0.09
413. D(C 30,C 29,C 24,C 25) -177.15 0.002769 -0.79 -177.94
414. D(C 30,C 29,C 24,C 23) 3.86 0.001994 -0.56 3.30
415. D(C 28,C 29,C 24,C 25) 4.61 0.000954 -0.24 4.37
416. D(C 28,C 29,C 24,C 23) -174.38 0.000179 -0.01 -174.39
417. D(C 42,C 30,C 29,C 28) 178.39 0.002682 -0.87 177.52
418. D(C 42,C 30,C 29,C 24) 0.22 0.000817 -0.29 -0.07
419. D(C 31,C 30,C 29,C 28) -4.96 -0.000425 0.09 -4.87
420. D(C 31,C 30,C 29,C 24) 176.87 -0.002289 0.66 177.53
421. D(C 34,C 31,C 30,C 42) 3.21 0.001229 -0.37 2.84
422. D(C 34,C 31,C 30,C 29) -173.50 0.004180 -1.24 -174.74
423. D(C 32,C 31,C 30,C 42) 174.74 -0.001111 0.39 175.13
424. D(C 32,C 31,C 30,C 29) -1.97 0.001840 -0.48 -2.45
425. D(C 33,C 32,C 31,C 34) -173.32 -0.002187 0.72 -172.60
426. D(C 33,C 32,C 31,C 30) 15.22 -0.000089 0.03 15.24
427. D(C 5,C 32,C 31,C 34) -19.95 -0.001061 0.25 -19.71
428. D(C 5,C 32,C 31,C 30) 168.58 0.001037 -0.45 168.14
429. D(C 33,C 32,C 5,C 6) -145.60 0.006024 -1.59 -147.19
430. D(C 33,C 32,C 5,C 4) 62.17 0.004293 -1.21 60.96
431. D(C 31,C 32,C 5,C 6) 59.07 0.003739 -0.89 58.17
432. D(C 31,C 32,C 5,C 4) -93.16 0.002008 -0.51 -93.67
433. D(H 70,C 33,C 32,C 5) 69.42 -0.002056 0.68 70.09
434. D(C 28,C 33,C 32,C 31) -19.64 -0.002354 0.64 -19.01
435. D(C 28,C 33,C 32,C 5) -170.99 -0.004807 1.41 -169.58
436. D(C 2,C 33,C 32,C 5) -44.64 -0.001540 0.47 -44.17
437. D(H 70,C 33,C 28,C 29) 128.65 -0.001388 0.35 129.00
438. D(H 70,C 33,C 28,C 27) -52.87 0.000209 -0.16 -53.02
439. D(C 32,C 33,C 28,C 29) 11.55 0.003330 -0.90 10.65
440. D(C 32,C 33,C 28,C 27) -169.97 0.004927 -1.41 -171.37
441. D(C 2,C 33,C 28,C 29) -117.99 0.000047 -0.01 -117.99
442. D(C 2,C 33,C 28,C 27) 60.49 0.001645 -0.51 59.98
443. D(H 70,C 33,C 2,H 45) 163.03 0.000600 -0.15 162.88
444. D(H 70,C 33,C 2,C 3) -79.07 -0.000332 0.11 -78.96
445. D(H 70,C 33,C 2,C 1) 51.66 0.001323 -0.35 51.31
446. D(C 32,C 33,C 2,H 45) -82.06 -0.001720 0.55 -81.51
447. D(C 32,C 33,C 2,C 3) 35.85 -0.002652 0.80 36.65
448. D(C 2,C 33,C 32,C 31) 106.71 0.000914 -0.30 106.41
449. D(C 32,C 33,C 2,C 1) 166.57 -0.000997 0.34 166.91
450. D(C 28,C 33,C 2,H 45) 45.97 -0.000623 0.14 46.11
451. D(C 28,C 33,C 2,C 3) 163.88 -0.001554 0.39 164.27
452. D(H 70,C 33,C 32,C 31) -139.24 0.000398 -0.09 -139.33
453. D(C 28,C 33,C 2,C 1) -65.39 0.000100 -0.07 -65.46
454. D(C 36,C 34,C 31,C 32) -170.56 0.002035 -0.66 -171.21
455. D(C 36,C 34,C 31,C 30) 0.65 -0.000348 0.12 0.77
456. D(C 35,C 34,C 31,C 32) -10.70 -0.002252 0.60 -10.10
457. D(C 35,C 34,C 31,C 30) 160.51 -0.004635 1.38 161.88
458. D(C 10,C 35,C 34,C 31) -140.68 0.005940 -1.67 -142.35
459. D(C 6,C 35,C 34,C 36) 161.03 -0.003098 0.98 162.01
460. D(C 6,C 35,C 34,C 31) 1.17 0.001239 -0.26 0.91
461. D(C 34,C 35,C 10,C 11) -44.41 -0.006316 1.86 -42.55
462. D(C 34,C 35,C 10,C 9) 95.35 -0.012978 3.91 99.26
463. D(C 6,C 35,C 10,C 11) 177.74 -0.001795 0.47 178.21
464. D(C 6,C 35,C 10,C 9) -42.50 -0.008457 2.52 -39.98
465. D(C 34,C 35,C 6,C 7) -91.70 0.006522 -1.94 -93.64
466. D(C 34,C 35,C 6,C 5) 41.25 0.003713 -0.97 40.28
467. D(C 10,C 35,C 6,C 7) 48.85 0.001296 -0.41 48.44
468. D(C 10,C 35,C 34,C 36) 19.18 0.001603 -0.43 18.75
469. D(C 10,C 35,C 6,C 5) -178.20 -0.001513 0.56 -177.63
470. D(C 41,C 36,C 34,C 35) -164.66 0.003821 -1.12 -165.78
471. D(C 41,C 36,C 34,C 31) -4.55 -0.000670 0.18 -4.36
472. D(C 37,C 36,C 34,C 35) 7.80 0.001601 -0.45 7.35
473. D(C 37,C 36,C 34,C 31) 167.91 -0.002890 0.86 168.77
474. D(C 38,C 37,C 36,C 34) -174.84 0.001877 -0.58 -175.42
475. D(C 11,C 37,C 36,C 41) 164.21 -0.002557 0.72 164.93
476. D(C 11,C 37,C 36,C 34) -8.19 -0.000105 -0.02 -8.21
477. D(C 38,C 37,C 11,C 12) -9.13 0.000830 -0.30 -9.42
478. D(C 38,C 37,C 11,C 10) 148.18 -0.005962 1.82 150.00
479. D(C 36,C 37,C 11,C 12) -175.59 0.002877 -0.88 -176.47
480. D(C 38,C 37,C 36,C 41) -2.44 -0.000574 0.16 -2.28
481. D(C 36,C 37,C 11,C 10) -18.28 -0.003915 1.24 -17.04
482. D(C 39,C 38,C 37,C 36) -4.90 -0.000153 0.07 -4.83
483. D(C 39,C 38,C 37,C 11) -171.42 0.001710 -0.49 -171.91
484. D(C 14,C 38,C 37,C 36) 167.28 -0.001462 0.44 167.72
485. D(C 14,C 38,C 37,C 11) 0.76 0.000401 -0.11 0.65
486. D(C 39,C 38,C 14,C 15) -3.43 -0.001032 0.30 -3.13
487. D(C 39,C 38,C 14,C 13) 171.18 -0.002425 0.72 171.89
488. D(C 37,C 38,C 14,C 15) -175.59 0.000335 -0.09 -175.69
489. D(C 37,C 38,C 14,C 13) -0.99 -0.001057 0.32 -0.66
490. D(C 40,C 39,C 38,C 14) -166.38 0.001908 -0.55 -166.93
491. D(C 17,C 39,C 38,C 37) 179.28 -0.000362 0.09 179.37
492. D(C 17,C 39,C 38,C 14) 7.03 0.000994 -0.30 6.74
493. D(C 40,C 39,C 17,C 18) -13.73 -0.000562 0.18 -13.55
494. D(C 40,C 39,C 17,C 16) 168.10 -0.001026 0.30 168.41
495. D(C 38,C 39,C 17,C 18) 172.84 0.000332 -0.07 172.77
496. D(C 40,C 39,C 38,C 37) 5.87 0.000552 -0.17 5.70
497. D(C 38,C 39,C 17,C 16) -5.33 -0.000133 0.05 -5.28
498. D(C 41,C 40,C 20,C 21) 5.84 0.000863 -0.25 5.59
499. D(C 41,C 40,C 20,C 19) -172.77 -0.000283 0.07 -172.69
500. D(C 39,C 40,C 20,C 21) -168.16 0.001885 -0.55 -168.71
501. D(C 39,C 40,C 20,C 19) 13.23 0.000739 -0.22 13.00
502. D(C 41,C 40,C 39,C 38) 0.62 -0.000171 0.04 0.66
503. D(C 41,C 40,C 39,C 17) -172.72 0.000840 -0.24 -172.96
504. D(C 20,C 40,C 39,C 38) 174.57 -0.001252 0.35 174.92
505. D(C 20,C 40,C 39,C 17) 1.22 -0.000242 0.07 1.30
506. D(C 42,C 41,C 40,C 39) 168.58 -0.002787 0.84 169.42
507. D(C 42,C 41,C 40,C 20) -5.48 -0.001783 0.55 -4.93
508. D(C 36,C 41,C 40,C 39) -7.99 -0.000437 0.15 -7.84
509. D(C 36,C 41,C 40,C 20) 177.95 0.000566 -0.14 177.81
510. D(C 42,C 41,C 36,C 37) -167.58 0.003293 -0.97 -168.54
511. D(C 42,C 41,C 36,C 34) 4.73 0.000956 -0.26 4.48
512. D(C 40,C 41,C 36,C 37) 8.96 0.000864 -0.26 8.70
513. D(C 40,C 41,C 36,C 34) -178.73 -0.001473 0.45 -178.28
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000102 0.00 -0.79
515. D(C 22,C 42,C 41,C 40) -0.69 0.000531 -0.17 -0.86
516. D(C 22,C 42,C 41,C 36) 175.84 -0.001923 0.56 176.40
517. D(C 41,C 42,C 30,C 31) -3.12 -0.000976 0.30 -2.82
518. D(C 41,C 42,C 30,C 29) 173.54 -0.004050 1.25 174.78
519. D(C 22,C 42,C 30,C 31) -179.83 0.000753 -0.22 -180.05
520. D(C 22,C 42,C 30,C 29) -3.17 -0.002322 0.72 -2.45
521. D(C 41,C 42,C 22,C 23) -174.68 0.002714 -0.79 -175.46
522. D(C 41,C 42,C 22,C 21) 6.45 0.001664 -0.49 5.96
523. D(C 30,C 42,C 22,C 23) 2.03 0.000962 -0.26 1.77
524. D(C 30,C 42,C 41,C 40) -177.33 0.002352 -0.72 -178.05
525. D(C 30,C 42,C 22,C 21) -176.84 -0.000088 0.04 -176.80
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.041474 -2.750531 3.849524
C 5.789187 -1.530264 3.345569
C 6.902050 -0.507728 3.183951
C 6.866837 0.614107 2.114828
C 8.290081 1.266592 2.057720
C 9.147649 0.283515 1.336873
C 10.288414 0.215657 0.542207
C 10.634785 -1.105350 -0.136381
C 11.753173 -0.801400 -1.146512
C 13.002920 -0.429451 -0.361838
C 12.743614 0.760038 0.523181
C 13.796402 1.306853 1.314873
C 14.970819 1.874515 0.575436
C 16.344296 1.641247 1.209678
C 16.327825 1.215433 2.650610
C 17.547635 1.072865 3.283457
C 17.619234 0.630018 4.593918
C 16.479483 0.252781 5.273894
C 16.627058 -0.171517 6.706856
C 15.387990 -0.786957 7.367104
C 14.181386 -0.958306 6.490701
C 13.161715 -1.736036 6.954338
C 11.964835 -1.929366 6.223727
C 10.953631 -2.784968 6.651277
C 9.778362 -2.965920 5.917164
C 8.733805 -3.860148 6.264294
C 7.563480 -3.940842 5.556541
C 7.327967 -3.068501 4.472123
C 8.377112 -2.264836 4.075012
C 9.600773 -2.174466 4.745927
C 10.616207 -1.290262 4.309900
C 10.435829 -0.539341 3.092600
C 9.294647 -0.756413 2.375712
C 8.105117 -1.438422 2.881251
C 11.521801 0.288819 2.571277
C 11.506868 0.715050 1.214962
C 12.743643 0.320209 3.275048
C 13.874116 0.921229 2.657024
C 15.151589 0.868495 3.329151
C 15.233560 0.313865 4.630086
C 14.081979 -0.303920 5.230269
C 12.878277 -0.370758 4.522365
C 11.809886 -1.176212 5.019379
H 5.246421 -3.480247 3.920821
H 4.770759 -1.214051 3.171200
H 6.964620 -0.002695 4.161350
H 6.144299 1.394274 2.353680
H 6.585588 0.155224 1.164784
H 8.572984 1.144451 3.123063
H 8.407051 2.349130 2.011664
H 9.764123 -1.524994 -0.645716
H 10.977308 -1.861084 0.579850
H 11.946076 -1.665253 -1.785286
H 11.450989 0.037103 -1.775813
H 13.193652 -1.243843 0.348237
H 13.897980 -0.326460 -0.977773
H 14.800960 2.948916 0.444452
H 14.956625 1.455789 -0.434980
H 16.874495 0.868537 0.642364
H 16.944063 2.551353 1.128060
H 18.456451 1.299725 2.744228
H 18.580768 0.561346 5.083128
H 16.909177 0.726582 7.267981
H 17.478664 -0.852427 6.786008
H 15.640674 -1.749894 7.816569
H 15.087933 -0.134971 8.195734
H 13.257960 -2.220277 7.917242
H 11.071479 -3.303835 7.593667
H 8.845921 -4.452585 7.162327
H 6.801027 -4.647527 5.853584
H 7.743132 -2.081173 2.057899
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.416732 -5.197749 7.274547
1 C 6.0000 0 12.011 10.939979 -2.891780 6.322208
2 C 6.0000 0 12.011 13.042984 -0.959467 6.016795
3 C 6.0000 0 12.011 12.976441 1.160493 3.996446
4 C 6.0000 0 12.011 15.665983 2.393513 3.888528
5 C 6.0000 0 12.011 17.286551 0.535766 2.526325
6 C 6.0000 0 12.011 19.442285 0.407532 1.024623
7 C 6.0000 0 12.011 20.096831 -2.088809 -0.257724
8 C 6.0000 0 12.011 22.210279 -1.514427 -2.166594
9 C 6.0000 0 12.011 24.571958 -0.811545 -0.683774
10 C 6.0000 0 12.011 24.081940 1.436264 0.988668
11 C 6.0000 0 12.011 26.071421 2.469594 2.484751
12 C 6.0000 0 12.011 28.290747 3.542319 1.087416
13 C 6.0000 0 12.011 30.886243 3.101507 2.285961
14 C 6.0000 0 12.011 30.855117 2.296835 5.008928
15 C 6.0000 0 12.011 33.160224 2.027421 6.204834
16 C 6.0000 0 12.011 33.295526 1.190562 8.681248
17 C 6.0000 0 12.011 31.141710 0.477686 9.966216
18 C 6.0000 0 12.011 31.420586 -0.324121 12.674121
19 C 6.0000 0 12.011 29.079087 -1.487133 13.921809
20 C 6.0000 0 12.011 26.798936 -1.810936 12.265647
21 C 6.0000 0 12.011 24.872036 -3.280633 13.141795
22 C 6.0000 0 12.011 22.610261 -3.645974 11.761140
23 C 6.0000 0 12.011 20.699363 -5.262827 12.569091
24 C 6.0000 0 12.011 18.478426 -5.604777 11.181819
25 C 6.0000 0 12.011 16.504499 -7.294622 11.837800
26 C 6.0000 0 12.011 14.292906 -7.447113 10.500340
27 C 6.0000 0 12.011 13.847851 -5.798627 8.451087
28 C 6.0000 0 12.011 15.830447 -4.279920 7.700657
29 C 6.0000 0 12.011 18.142832 -4.109145 8.968502
30 C 6.0000 0 12.011 20.061723 -2.438242 8.144530
31 C 6.0000 0 12.011 19.720859 -1.019207 5.844168
32 C 6.0000 0 12.011 17.564337 -1.429413 4.489445
33 C 6.0000 0 12.011 15.316451 -2.718224 5.444774
34 C 6.0000 0 12.011 21.773049 0.545789 4.859009
35 C 6.0000 0 12.011 21.744829 1.351249 2.295945
36 C 6.0000 0 12.011 24.081996 0.605107 6.188944
37 C 6.0000 0 12.011 26.218279 1.740871 5.021048
38 C 6.0000 0 12.011 28.632354 1.641217 6.291184
39 C 6.0000 0 12.011 28.787256 0.593119 8.749594
40 C 6.0000 0 12.011 26.611083 -0.574325 9.883777
41 C 6.0000 0 12.011 24.336417 -0.700631 8.546031
42 C 6.0000 0 12.011 22.317451 -2.222718 9.485252
43 H 1.0000 0 1.008 9.914299 -6.576713 7.409279
44 H 1.0000 0 1.008 9.015428 -2.294223 5.992699
45 H 1.0000 0 1.008 13.161224 -0.005093 7.863812
46 H 1.0000 0 1.008 11.611042 2.634796 4.447811
47 H 1.0000 0 1.008 12.444958 0.293331 2.201123
48 H 1.0000 0 1.008 16.200592 2.162699 5.901735
49 H 1.0000 0 1.008 15.887025 4.439212 3.801494
50 H 1.0000 0 1.008 18.451518 -2.881821 -1.220227
51 H 1.0000 0 1.008 20.744106 -3.516939 1.095758
52 H 1.0000 0 1.008 22.574812 -3.146873 -3.373701
53 H 1.0000 0 1.008 21.639233 0.070114 -3.355800
54 H 1.0000 0 1.008 24.932389 -2.350522 0.658073
55 H 1.0000 0 1.008 26.263376 -0.616919 -1.847723
56 H 1.0000 0 1.008 27.969760 5.572644 0.839892
57 H 1.0000 0 1.008 28.263926 2.751042 -0.821994
58 H 1.0000 0 1.008 31.888174 1.641298 1.213891
59 H 1.0000 0 1.008 32.019638 4.821359 2.131724
60 H 1.0000 0 1.008 34.877638 2.456125 5.185840
61 H 1.0000 0 1.008 35.112563 1.060791 9.605721
62 H 1.0000 0 1.008 31.953713 1.373041 13.734493
63 H 1.0000 0 1.008 33.029887 -1.610853 12.823698
64 H 1.0000 0 1.008 29.556590 -3.306820 14.771174
65 H 1.0000 0 1.008 28.512061 -0.255059 15.487692
66 H 1.0000 0 1.008 25.053914 -4.195715 14.961419
67 H 1.0000 0 1.008 20.922064 -6.243343 14.349952
68 H 1.0000 0 1.008 16.716369 -8.414166 13.534836
69 H 1.0000 0 1.008 12.852078 -8.782552 11.061670
70 H 1.0000 0 1.008 14.632399 -3.932846 3.888865
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:15.991
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.70864966615883
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.1847382 -0.108185E+03 0.185E-01 0.64 0.0 T
2 -108.1844021 0.336132E-03 0.132E-01 0.63 1.0 T
3 -108.1817208 0.268123E-02 0.229E-01 0.65 1.0 T
4 -108.1841703 -0.244946E-02 0.795E-02 0.64 1.0 T
5 -108.1848193 -0.649027E-03 0.111E-02 0.64 1.1 T
6 -108.1848298 -0.104468E-04 0.410E-03 0.63 2.9 T
7 -108.1848305 -0.728281E-06 0.199E-03 0.63 5.9 T
8 -108.1848306 -0.107922E-06 0.626E-04 0.63 19.0 T
9 -108.1848306 -0.165690E-07 0.263E-04 0.63 45.1 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6570841 -17.8802
... ... ... ...
94 2.0000 -0.3851701 -10.4810
95 2.0000 -0.3827271 -10.4145
96 2.0000 -0.3655083 -9.9460
97 2.0000 -0.3600027 -9.7962
98 2.0000 -0.3494128 -9.5080
99 2.0000 -0.3298297 -8.9751
100 2.0000 -0.3114909 -8.4761 (HOMO)
101 0.0000 -0.2882082 -7.8425 (LUMO)
102 -0.2750288 -7.4839
103 -0.2520408 -6.8584
104 -0.2390256 -6.5042
105 -0.2382624 -6.4835
... ... ...
200 0.7436219 20.2350
-------------------------------------------------------------
HL-Gap 0.0232827 Eh 0.6336 eV
Fermi-level -0.2998495 Eh -8.1593 eV
SCC (total) 0 d, 0 h, 0 min, 0.173 sec
SCC setup ... 0 min, 0.001 sec ( 0.380%)
Dispersion ... 0 min, 0.002 sec ( 0.997%)
classical contributions ... 0 min, 0.000 sec ( 0.218%)
integral evaluation ... 0 min, 0.024 sec ( 13.778%)
iterations ... 0 min, 0.071 sec ( 41.358%)
molecular gradient ... 0 min, 0.074 sec ( 42.767%)
printout ... 0 min, 0.001 sec ( 0.492%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.302165018332 Eh ::
:: gradient norm 0.075870551018 Eh/a0 ::
:: HOMO-LUMO gap 0.633555221794 eV ::
::.................................................::
:: SCC energy -108.184830625118 Eh ::
:: -> isotropic ES 0.006173096616 Eh ::
:: -> anisotropic ES 0.012387424097 Eh ::
:: -> anisotropic XC 0.048361045825 Eh ::
:: -> dispersion -0.115053620126 Eh ::
:: repulsion energy 1.881413144702 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000009 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.302165018332 Eh |
| GRADIENT NORM 0.075870551018 Eh/α |
| HOMO-LUMO GAP 0.633555221794 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:16.196
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.205 sec
* cpu-time: 0 d, 0 h, 0 min, 0.204 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.173 sec
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.302165018330
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.302165018 Eh
Current gradient norm .... 0.075870551 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 .... 0.769405515
Lowest eigenvalues of augmented Hessian:
-0.042251765 0.007885962 0.009713641 0.012006806 0.012456136
Length of the computed step .... 0.830200233
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.042252
iter: 1 x= -0.068644 g= 22.704962 f(x)= 0.599232
iter: 2 x= -0.100673 g= 7.665893 f(x)= 0.245533
iter: 3 x= -0.130659 g= 3.002536 f(x)= 0.090034
iter: 4 x= -0.147112 g= 1.535213 f(x)= 0.025259
iter: 5 x= -0.150340 g= 1.123142 f(x)= 0.003625
iter: 6 x= -0.150437 g= 1.060226 f(x)= 0.000103
iter: 7 x= -0.150437 g= 1.058409 f(x)= 0.000000
iter: 8 x= -0.150437 g= 1.058407 f(x)= 0.000000
iter: 9 x= -0.150437 g= 1.058407 f(x)= 0.000000
The output lambda is .... -0.150437 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0734109617 RMS(Int)= 0.2738571602
Iter 1: RMS(Cart)= 0.0020161086 RMS(Int)= 0.0007036594
Iter 2: RMS(Cart)= 0.0001099756 RMS(Int)= 0.0000349669
Iter 3: RMS(Cart)= 0.0000073212 RMS(Int)= 0.0000029461
Iter 4: RMS(Cart)= 0.0000005081 RMS(Int)= 0.0000001971
Iter 5: RMS(Cart)= 0.0000000372 RMS(Int)= 0.0000000153
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0163559455 0.0000050000 NO
RMS gradient 0.0022442971 0.0001000000 NO
MAX gradient 0.0132156243 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0780352261 0.0040000000 NO
........................................................
Max(Bonds) 0.0057 Max(Angles) 1.64
Max(Dihed) 4.47 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) 1.3441 0.000211 -0.0010 1.3432
2. B(C 2,C 1) 1.5199 0.000255 -0.0010 1.5190
3. B(C 3,C 2) 1.5501 0.001953 -0.0048 1.5453
4. B(C 4,C 3) 1.5667 0.000800 -0.0023 1.5644
5. B(C 5,C 4) 1.4905 -0.000273 0.0009 1.4914
6. B(C 6,C 5) 1.3919 0.000015 -0.0005 1.3914
7. B(C 7,C 6) 1.5250 0.001100 -0.0028 1.5222
8. B(C 8,C 7) 1.5374 -0.000050 0.0001 1.5375
9. B(C 9,C 8) 1.5218 0.000654 -0.0007 1.5212
10. B(C 10,C 9) 1.5051 -0.000499 0.0015 1.5066
11. B(C 11,C 10) 1.4262 0.003408 -0.0057 1.4205
12. B(C 12,C 11) 1.4994 -0.000744 0.0017 1.5011
13. B(C 13,C 12) 1.5307 0.000473 -0.0010 1.5297
14. B(C 14,C 13) 1.5026 -0.000009 0.0000 1.5027
15. B(C 15,C 14) 1.3816 -0.000004 0.0000 1.3816
16. B(C 16,C 15) 1.3851 0.000167 -0.0004 1.3847
17. B(C 17,C 16) 1.3797 -0.000338 0.0007 1.3804
18. B(C 18,C 17) 1.5017 0.000041 -0.0001 1.5016
19. B(C 19,C 18) 1.5330 0.000109 -0.0004 1.5325
20. B(C 20,C 19) 1.5011 -0.000415 0.0008 1.5019
21. B(C 21,C 20) 1.3637 -0.000190 0.0001 1.3638
22. B(C 22,C 21) 1.4155 -0.000497 0.0008 1.4163
23. B(C 23,C 22) 1.3919 -0.000540 0.0005 1.3924
24. B(C 24,C 23) 1.3975 -0.000377 0.0003 1.3978
25. B(C 25,C 24) 1.4182 -0.000477 0.0006 1.4188
26. B(C 26,C 25) 1.3701 0.000009 -0.0004 1.3697
27. B(C 27,C 26) 1.4115 0.000279 -0.0010 1.4105
28. B(C 27,C 0) 1.4642 0.000004 -0.0004 1.4638
29. B(C 28,C 27) 1.3800 0.000391 -0.0001 1.3799
30. B(C 29,C 28) 1.3984 -0.000642 0.0013 1.3997
31. B(C 29,C 24) 1.4247 0.000841 -0.0017 1.4230
32. B(C 30,C 29) 1.4153 -0.000259 0.0004 1.4157
33. B(C 31,C 30) 1.4416 0.000089 -0.0001 1.4415
34. B(C 32,C 31) 1.3650 -0.000733 0.0013 1.3663
35. B(C 32,C 5) 1.4772 0.003809 -0.0042 1.4731
36. B(C 33,C 32) 1.4614 -0.000023 0.0006 1.4620
37. B(C 33,C 28) 1.4772 -0.000009 0.0005 1.4776
38. B(C 33,C 2) 1.5509 -0.000844 0.0020 1.5528
39. B(C 34,C 31) 1.4618 -0.000892 0.0022 1.4641
40. B(C 35,C 34) 1.4218 0.000859 -0.0014 1.4204
41. B(C 35,C 10) 1.4178 0.001356 -0.0023 1.4155
42. B(C 35,C 6) 1.4787 0.001613 -0.0026 1.4761
43. B(C 36,C 34) 1.4104 0.000707 -0.0016 1.4088
44. B(C 37,C 36) 1.4217 0.000115 -0.0002 1.4214
45. B(C 37,C 11) 1.3986 0.000178 -0.0005 1.3981
46. B(C 38,C 37) 1.4445 0.000469 -0.0005 1.4440
47. B(C 38,C 14) 1.4015 -0.000045 0.0000 1.4016
48. B(C 39,C 38) 1.4166 0.000194 -0.0005 1.4161
49. B(C 39,C 17) 1.4038 0.000213 -0.0005 1.4033
50. B(C 40,C 39) 1.4381 -0.000462 0.0010 1.4390
51. B(C 40,C 20) 1.4237 0.000287 -0.0007 1.4229
52. B(C 41,C 40) 1.3980 0.000358 -0.0009 1.3972
53. B(C 41,C 36) 1.4323 0.000316 -0.0003 1.4319
54. B(C 42,C 41) 1.4273 -0.000309 0.0004 1.4277
55. B(C 42,C 30) 1.3933 -0.000447 0.0009 1.3942
56. B(C 42,C 22) 1.4289 0.000837 -0.0018 1.4271
57. B(H 43,C 0) 1.0815 0.000002 -0.0000 1.0815
58. B(H 44,C 1) 1.0806 -0.000019 -0.0000 1.0805
59. B(H 45,C 2) 1.1019 0.000020 -0.0001 1.1019
60. B(H 46,C 3) 1.0899 -0.000175 0.0004 1.0902
61. B(H 47,C 3) 1.0919 -0.000037 0.0001 1.0920
62. B(H 48,C 4) 1.1090 0.000504 -0.0013 1.1077
63. B(H 49,C 4) 1.0898 0.000275 -0.0007 1.0891
64. B(H 50,C 7) 1.0925 0.000010 -0.0000 1.0925
65. B(H 51,C 7) 1.0961 -0.000067 0.0001 1.0962
66. B(H 52,C 8) 1.0916 -0.000055 0.0001 1.0917
67. B(H 53,C 8) 1.0911 -0.000067 0.0002 1.0912
68. B(H 54,C 9) 1.0972 -0.000116 0.0002 1.0974
69. B(H 55,C 9) 1.0914 0.000163 -0.0004 1.0909
70. B(H 56,C 12) 1.0956 -0.000122 0.0003 1.0959
71. B(H 57,C 12) 1.0938 0.000338 -0.0008 1.0930
72. B(H 58,C 13) 1.0955 0.000030 -0.0001 1.0954
73. B(H 59,C 13) 1.0930 -0.000090 0.0002 1.0932
74. B(H 60,C 15) 1.0808 -0.000096 0.0001 1.0810
75. B(H 61,C 16) 1.0810 -0.000023 0.0000 1.0810
76. B(H 62,C 18) 1.0959 0.000010 -0.0001 1.0959
77. B(H 63,C 18) 1.0932 -0.000001 -0.0000 1.0932
78. B(H 64,C 19) 1.0923 -0.000034 0.0001 1.0924
79. B(H 65,C 19) 1.0962 0.000063 -0.0002 1.0961
80. B(H 66,C 21) 1.0821 0.000069 -0.0002 1.0818
81. B(H 67,C 23) 1.0822 0.000230 -0.0006 1.0816
82. B(H 68,C 25) 1.0817 0.000163 -0.0004 1.0813
83. B(H 69,C 26) 1.0812 -0.000016 0.0000 1.0812
84. B(H 70,C 33) 1.1055 0.000249 -0.0006 1.1048
85. A(C 1,C 0,C 27) 121.43 0.000678 -0.15 121.28
86. A(C 27,C 0,H 43) 118.12 -0.000162 0.03 118.15
87. A(C 1,C 0,H 43) 119.95 -0.000530 0.12 120.08
88. A(C 0,C 1,C 2) 120.88 0.000497 -0.14 120.74
89. A(C 0,C 1,H 44) 120.20 -0.000539 0.14 120.35
90. A(C 2,C 1,H 44) 118.43 0.000188 -0.05 118.38
91. A(C 33,C 2,H 45) 113.84 0.000683 -0.27 113.57
92. A(C 3,C 2,C 33) 108.50 0.000056 0.06 108.56
93. A(C 1,C 2,H 45) 104.81 -0.000219 0.10 104.91
94. A(C 1,C 2,C 33) 100.66 -0.001297 0.37 101.04
95. A(C 1,C 2,C 3) 122.93 0.001858 -0.58 122.35
96. A(C 3,C 2,H 45) 106.34 -0.000954 0.26 106.60
97. A(C 2,C 3,C 4) 107.81 0.000177 0.01 107.82
98. A(C 4,C 3,H 46) 108.19 0.000744 -0.18 108.01
99. A(C 2,C 3,H 47) 107.57 0.000282 -0.05 107.52
100. A(C 4,C 3,H 47) 112.17 -0.000895 0.17 112.34
101. A(C 2,C 3,H 46) 112.46 -0.000560 0.11 112.56
102. A(H 46,C 3,H 47) 108.71 0.000208 -0.05 108.66
103. A(C 3,C 4,H 48) 98.68 -0.003601 1.19 99.87
104. A(C 3,C 4,H 49) 120.85 0.003986 -1.17 119.68
105. A(C 5,C 4,H 48) 104.19 0.000220 0.16 104.35
106. A(C 3,C 4,C 5) 105.40 -0.000417 0.08 105.48
107. A(H 48,C 4,H 49) 97.04 -0.004694 1.51 98.55
108. A(C 5,C 4,H 49) 124.96 0.001281 -0.46 124.49
109. A(C 4,C 5,C 6) 141.24 0.005763 -1.64 139.60
110. A(C 4,C 5,C 32) 100.46 -0.002607 0.82 101.28
111. A(C 6,C 5,C 32) 106.60 -0.004515 1.29 107.89
112. A(C 7,C 6,C 35) 107.93 -0.001061 0.34 108.26
113. A(C 5,C 6,C 35) 113.52 -0.001022 0.23 113.75
114. A(C 5,C 6,C 7) 118.84 -0.000622 0.38 119.22
115. A(C 6,C 7,H 51) 112.18 -0.001257 0.43 112.61
116. A(C 8,C 7,H 50) 110.45 0.000858 -0.24 110.20
117. A(C 6,C 7,H 50) 111.05 0.000373 -0.15 110.90
118. A(C 6,C 7,C 8) 106.64 0.002530 -0.80 105.84
119. A(H 50,C 7,H 51) 106.79 -0.000596 0.21 107.00
120. A(C 8,C 7,H 51) 109.77 -0.001940 0.57 110.35
121. A(C 7,C 8,C 9) 107.88 -0.001180 0.39 108.27
122. A(C 9,C 8,H 52) 110.49 0.000206 -0.09 110.40
123. A(C 7,C 8,H 52) 110.89 0.000147 -0.03 110.86
124. A(C 9,C 8,H 53) 109.69 -0.000271 0.08 109.78
125. A(H 52,C 8,H 53) 108.64 0.000009 -0.02 108.62
126. A(C 7,C 8,H 53) 109.23 0.001099 -0.34 108.90
127. A(C 8,C 9,H 55) 113.93 0.000954 -0.30 113.62
128. A(C 10,C 9,H 55) 113.49 -0.001493 0.40 113.88
129. A(C 8,C 9,C 10) 110.78 -0.001245 0.49 111.28
130. A(C 10,C 9,H 54) 103.65 0.002150 -0.65 103.00
131. A(C 8,C 9,H 54) 107.16 0.000615 -0.21 106.95
132. A(H 54,C 9,H 55) 107.02 -0.000693 0.18 107.20
133. A(C 11,C 10,C 35) 112.66 -0.001289 0.42 113.07
134. A(C 9,C 10,C 35) 114.34 -0.000663 0.30 114.64
135. A(C 9,C 10,C 11) 120.15 -0.002161 0.78 120.93
136. A(C 10,C 11,C 37) 117.90 -0.002184 0.71 118.62
137. A(C 12,C 11,C 37) 122.28 0.000817 -0.20 122.08
138. A(C 10,C 11,C 12) 116.72 -0.000628 0.25 116.97
139. A(H 56,C 12,H 57) 105.25 -0.000607 0.19 105.43
140. A(C 13,C 12,H 57) 109.64 -0.000395 0.14 109.77
141. A(C 11,C 12,C 13) 116.15 -0.000443 0.10 116.25
142. A(C 11,C 12,H 57) 107.48 -0.000549 0.20 107.68
143. A(C 13,C 12,H 56) 109.76 0.000913 -0.27 109.49
144. A(C 11,C 12,H 56) 107.99 0.001041 -0.33 107.66
145. A(C 12,C 13,C 14) 115.51 0.000325 -0.09 115.42
146. A(H 58,C 13,H 59) 106.44 0.000057 -0.01 106.43
147. A(C 12,C 13,H 59) 109.54 0.000071 -0.04 109.50
148. A(C 14,C 13,H 59) 108.28 0.000779 -0.22 108.05
149. A(C 14,C 13,H 58) 107.58 -0.000465 0.13 107.71
150. A(C 12,C 13,H 58) 109.10 -0.000788 0.24 109.34
151. A(C 13,C 14,C 15) 117.31 -0.000200 0.06 117.37
152. A(C 15,C 14,C 38) 119.58 0.000003 -0.01 119.58
153. A(C 13,C 14,C 38) 122.93 0.000107 -0.02 122.91
154. A(C 14,C 15,C 16) 120.80 -0.000188 0.06 120.85
155. A(C 16,C 15,H 60) 119.71 0.000003 -0.00 119.71
156. A(C 14,C 15,H 60) 119.49 0.000177 -0.05 119.44
157. A(C 15,C 16,H 61) 119.63 -0.000256 0.07 119.71
158. A(C 17,C 16,H 61) 119.63 0.000171 -0.05 119.58
159. A(C 15,C 16,C 17) 120.73 0.000069 -0.02 120.71
160. A(C 18,C 17,C 39) 122.49 -0.000422 0.13 122.62
161. A(C 16,C 17,C 39) 119.69 0.000298 -0.09 119.60
162. A(C 16,C 17,C 18) 117.80 0.000134 -0.05 117.75
163. A(C 19,C 18,H 62) 108.45 0.000013 0.00 108.46
164. A(C 19,C 18,H 63) 110.39 -0.000106 0.01 110.40
165. A(H 62,C 18,H 63) 105.83 -0.000288 0.09 105.92
166. A(C 17,C 18,H 63) 108.76 0.000124 -0.04 108.72
167. A(C 17,C 18,H 62) 106.40 0.000045 -0.01 106.39
168. A(C 17,C 18,C 19) 116.42 0.000170 -0.04 116.38
169. A(C 20,C 19,H 65) 106.81 0.000393 -0.10 106.71
170. A(C 20,C 19,H 64) 109.00 0.000669 -0.19 108.81
171. A(C 18,C 19,C 20) 116.36 0.000048 -0.02 116.34
172. A(C 18,C 19,H 64) 110.13 -0.000418 0.10 110.23
173. A(H 64,C 19,H 65) 106.06 -0.000073 0.03 106.08
174. A(C 18,C 19,H 65) 107.94 -0.000626 0.19 108.13
175. A(C 19,C 20,C 21) 117.88 -0.000034 -0.03 117.85
176. A(C 21,C 20,C 40) 120.73 0.000374 -0.08 120.65
177. A(C 19,C 20,C 40) 121.37 -0.000317 0.11 121.48
178. A(C 20,C 21,C 22) 122.32 0.000132 -0.04 122.28
179. A(C 22,C 21,H 66) 118.25 0.000268 -0.06 118.19
180. A(C 20,C 21,H 66) 119.42 -0.000387 0.11 119.53
181. A(C 21,C 22,C 23) 122.66 0.001114 -0.35 122.31
182. A(C 23,C 22,C 42) 120.27 -0.000429 0.15 120.42
183. A(C 21,C 22,C 42) 117.05 -0.000666 0.20 117.24
184. A(C 22,C 23,C 24) 121.95 0.001006 -0.28 121.67
185. A(C 24,C 23,H 67) 119.14 -0.000665 0.19 119.33
186. A(C 22,C 23,H 67) 118.89 -0.000295 0.08 118.97
187. A(C 23,C 24,C 29) 117.69 -0.000681 0.21 117.90
188. A(C 23,C 24,C 25) 124.92 0.001546 -0.47 124.45
189. A(C 25,C 24,C 29) 117.37 -0.000851 0.26 117.63
190. A(C 24,C 25,C 26) 122.67 0.000834 -0.23 122.44
191. A(C 26,C 25,H 68) 119.02 -0.001154 0.31 119.33
192. A(C 24,C 25,H 68) 118.18 0.000343 -0.09 118.09
193. A(C 25,C 26,C 27) 120.20 0.000074 0.00 120.20
194. A(C 27,C 26,H 69) 119.82 0.000196 -0.04 119.78
195. A(C 25,C 26,H 69) 119.93 -0.000307 0.05 119.98
196. A(C 26,C 27,C 28) 117.01 -0.001104 0.32 117.33
197. A(C 0,C 27,C 28) 114.78 -0.001004 0.25 115.03
198. A(C 0,C 27,C 26) 127.41 0.002143 -0.57 126.84
199. A(C 29,C 28,C 33) 120.84 0.000007 0.01 120.85
200. A(C 27,C 28,C 33) 114.73 -0.000956 0.30 115.03
201. A(C 27,C 28,C 29) 124.39 0.000999 -0.32 124.07
202. A(C 28,C 29,C 30) 121.36 0.000521 -0.14 121.21
203. A(C 24,C 29,C 30) 120.72 -0.000422 0.11 120.84
204. A(C 24,C 29,C 28) 117.88 -0.000042 0.01 117.89
205. A(C 31,C 30,C 42) 119.64 -0.000728 0.22 119.86
206. A(C 29,C 30,C 42) 120.59 0.000901 -0.27 120.32
207. A(C 29,C 30,C 31) 119.72 -0.000273 0.09 119.82
208. A(C 32,C 31,C 34) 121.59 -0.000802 0.24 121.83
209. A(C 30,C 31,C 34) 120.22 0.001217 -0.32 119.90
210. A(C 30,C 31,C 32) 117.73 -0.000691 0.19 117.91
211. A(C 31,C 32,C 33) 124.96 0.001224 -0.33 124.63
212. A(C 5,C 32,C 33) 119.39 -0.001891 0.48 119.87
213. A(C 5,C 32,C 31) 109.91 0.001513 -0.45 109.47
214. A(C 28,C 33,C 32) 113.00 -0.001174 0.31 113.31
215. A(C 2,C 33,C 32) 114.76 0.001464 -0.45 114.32
216. A(C 2,C 33,C 28) 108.71 0.001935 -0.58 108.13
217. A(C 32,C 33,H 70) 106.27 -0.002281 0.71 106.99
218. A(C 28,C 33,H 70) 109.69 -0.000080 0.05 109.74
219. A(C 2,C 33,H 70) 103.90 0.000054 0.01 103.91
220. A(C 35,C 34,C 36) 118.58 0.000128 0.03 118.61
221. A(C 31,C 34,C 36) 118.57 -0.000488 0.09 118.66
222. A(C 31,C 34,C 35) 120.15 -0.000762 0.26 120.41
223. A(C 10,C 35,C 34) 117.76 -0.001690 0.53 118.29
224. A(C 6,C 35,C 34) 109.96 0.000239 0.03 109.99
225. A(C 6,C 35,C 10) 120.50 -0.001513 0.48 120.98
226. A(C 37,C 36,C 41) 120.52 0.000569 -0.17 120.35
227. A(C 34,C 36,C 41) 120.35 -0.000763 0.22 120.57
228. A(C 34,C 36,C 37) 118.77 -0.000019 0.02 118.80
229. A(C 36,C 37,C 38) 119.05 -0.000463 0.10 119.15
230. A(C 11,C 37,C 38) 120.38 -0.000209 0.04 120.42
231. A(C 11,C 37,C 36) 119.31 0.000337 -0.03 119.28
232. A(C 37,C 38,C 39) 119.52 -0.000133 0.05 119.58
233. A(C 14,C 38,C 39) 119.54 0.000251 -0.07 119.47
234. A(C 14,C 38,C 37) 120.52 -0.000251 0.06 120.58
235. A(C 38,C 39,C 40) 120.34 0.000394 -0.10 120.24
236. A(C 17,C 39,C 40) 120.04 0.000051 -0.03 120.01
237. A(C 17,C 39,C 38) 119.31 -0.000519 0.15 119.46
238. A(C 39,C 40,C 41) 119.91 0.000018 -0.02 119.90
239. A(C 20,C 40,C 41) 119.11 -0.000338 0.10 119.21
240. A(C 20,C 40,C 39) 120.73 0.000246 -0.06 120.67
241. A(C 40,C 41,C 42) 119.68 -0.000392 0.08 119.76
242. A(C 36,C 41,C 42) 120.34 0.000796 -0.21 120.13
243. A(C 36,C 41,C 40) 119.92 -0.000489 0.16 120.09
244. A(C 30,C 42,C 41) 120.68 -0.000120 0.02 120.69
245. A(C 22,C 42,C 41) 120.65 0.000632 -0.16 120.49
246. A(C 22,C 42,C 30) 118.62 -0.000576 0.16 118.78
247. D(C 2,C 1,C 0,C 27) 10.67 0.003218 -1.05 9.62
248. D(H 44,C 1,C 0,C 27) -161.17 0.001999 -0.67 -161.84
249. D(H 44,C 1,C 0,H 43) 10.63 0.001864 -0.64 9.99
250. D(C 2,C 1,C 0,H 43) -177.53 0.003083 -1.02 -178.55
251. D(C 3,C 2,C 1,H 44) -35.18 -0.001933 0.76 -34.43
252. D(C 33,C 2,C 1,C 0) 32.40 -0.003142 1.06 33.45
253. D(C 33,C 2,C 1,H 44) -155.62 -0.002003 0.70 -154.92
254. D(H 45,C 2,C 1,H 44) 86.01 -0.002150 0.81 86.82
255. D(H 45,C 2,C 1,C 0) -85.97 -0.003289 1.17 -84.81
256. D(C 3,C 2,C 1,C 0) 152.83 -0.003072 1.12 153.95
257. D(H 46,C 3,C 2,C 33) -170.93 0.002979 -1.05 -171.98
258. D(C 4,C 3,C 2,C 33) -51.75 0.003680 -1.21 -52.96
259. D(C 4,C 3,C 2,C 1) -168.44 0.004122 -1.37 -169.81
260. D(H 47,C 3,C 2,C 33) 69.41 0.002872 -1.03 68.38
261. D(H 46,C 3,C 2,C 1) 72.38 0.003421 -1.22 71.16
262. D(H 47,C 3,C 2,H 45) -167.76 0.003160 -1.16 -168.92
263. D(C 4,C 3,C 2,H 45) 71.08 0.003968 -1.34 69.74
264. D(H 47,C 3,C 2,C 1) -47.28 0.003314 -1.19 -48.48
265. D(H 46,C 3,C 2,H 45) -48.10 0.003267 -1.19 -49.28
266. D(H 48,C 4,C 3,C 2) -32.45 0.001692 -0.71 -33.16
267. D(C 5,C 4,C 3,C 2) 74.96 0.000612 -0.13 74.83
268. D(H 48,C 4,C 3,H 47) -150.69 0.001756 -0.76 -151.46
269. D(H 49,C 4,C 3,C 2) -136.08 0.008483 -2.99 -139.06
270. D(H 49,C 4,C 3,H 46) -14.22 0.008347 -2.96 -17.18
271. D(H 49,C 4,C 3,H 47) 105.68 0.008547 -3.04 102.64
272. D(C 5,C 4,C 3,H 46) -163.17 0.000476 -0.11 -163.28
273. D(C 5,C 4,C 3,H 47) -43.28 0.000676 -0.19 -43.47
274. D(H 48,C 4,C 3,H 46) 89.41 0.001556 -0.68 88.73
275. D(C 6,C 5,C 4,H 48) -103.61 -0.001501 0.51 -103.10
276. D(C 6,C 5,C 4,H 49) 5.73 -0.006874 2.40 8.13
277. D(C 6,C 5,C 4,C 3) 153.03 0.002474 -0.86 152.17
278. D(C 32,C 5,C 4,H 48) 30.32 -0.007842 2.58 32.90
279. D(C 32,C 5,C 4,H 49) 139.66 -0.013216 4.47 144.13
280. D(C 32,C 5,C 4,C 3) -73.04 -0.003868 1.21 -71.82
281. D(C 35,C 6,C 5,C 4) 60.81 -0.008633 2.88 63.69
282. D(C 35,C 6,C 5,C 32) -71.54 -0.002880 0.95 -70.59
283. D(C 7,C 6,C 5,C 4) -170.65 -0.011932 3.98 -166.67
284. D(C 7,C 6,C 5,C 32) 56.99 -0.006179 2.06 59.05
285. D(H 51,C 7,C 6,C 35) 60.18 0.000288 -0.21 59.97
286. D(H 50,C 7,C 6,C 5) 48.51 0.002071 -0.74 47.77
287. D(C 8,C 7,C 6,C 35) -60.03 0.001768 -0.66 -60.68
288. D(C 8,C 7,C 6,C 5) 168.89 0.004899 -1.64 167.25
289. D(H 51,C 7,C 6,C 5) -70.90 0.003418 -1.20 -72.10
290. D(H 50,C 7,C 6,C 35) 179.59 -0.001060 0.25 179.84
291. D(H 53,C 8,C 7,H 51) -172.99 0.000453 -0.13 -173.11
292. D(H 53,C 8,C 7,H 50) 69.52 0.001847 -0.59 68.94
293. D(H 52,C 8,C 7,H 51) 67.31 -0.000350 0.14 67.45
294. D(H 52,C 8,C 7,C 6) -170.95 -0.001444 0.51 -170.44
295. D(H 52,C 8,C 7,H 50) -50.18 0.001044 -0.32 -50.50
296. D(C 9,C 8,C 7,H 51) -53.81 0.000063 0.01 -53.79
297. D(H 53,C 8,C 7,C 6) -51.24 -0.000641 0.24 -51.00
298. D(C 9,C 8,C 7,H 50) -171.30 0.001457 -0.45 -171.75
299. D(C 9,C 8,C 7,C 6) 67.94 -0.001031 0.38 68.32
300. D(H 55,C 9,C 8,H 53) -69.06 0.000048 0.07 -68.99
301. D(H 55,C 9,C 8,C 7) 172.05 -0.000429 0.20 172.26
302. D(H 55,C 9,C 8,H 52) 50.69 0.000015 0.05 50.73
303. D(H 54,C 9,C 8,H 52) -67.49 -0.000097 0.15 -67.34
304. D(H 54,C 9,C 8,H 53) 172.77 -0.000064 0.17 172.94
305. D(C 10,C 9,C 8,H 53) 60.34 -0.002313 0.80 61.14
306. D(H 54,C 9,C 8,C 7) 53.88 -0.000540 0.30 54.18
307. D(C 10,C 9,C 8,H 52) -179.91 -0.002346 0.77 -179.14
308. D(C 10,C 9,C 8,C 7) -58.54 -0.002790 0.93 -57.61
309. D(C 11,C 10,C 9,C 8) -177.85 0.001794 -0.63 -178.49
310. D(C 11,C 10,C 9,H 54) 67.50 0.000495 -0.28 67.23
311. D(C 35,C 10,C 9,H 55) 173.05 0.006873 -2.36 170.69
312. D(C 35,C 10,C 9,C 8) 43.42 0.007921 -2.70 40.72
313. D(C 11,C 10,C 9,H 55) -48.22 0.000747 -0.29 -48.51
314. D(C 35,C 10,C 9,H 54) -71.23 0.006621 -2.34 -73.57
315. D(C 37,C 11,C 10,C 35) 41.71 0.006880 -2.32 39.39
316. D(C 37,C 11,C 10,C 9) -97.65 0.012667 -4.29 -101.94
317. D(C 12,C 11,C 10,C 35) -157.70 0.001025 -0.34 -158.04
318. D(C 12,C 11,C 10,C 9) 62.93 0.006811 -2.31 60.62
319. D(H 57,C 12,C 11,C 37) 140.38 -0.002878 0.97 141.35
320. D(H 57,C 12,C 11,C 10) -19.28 0.003898 -1.36 -20.64
321. D(H 56,C 12,C 11,C 37) -106.53 -0.003347 1.13 -105.40
322. D(H 56,C 12,C 11,C 10) 93.80 0.003429 -1.20 92.60
323. D(C 13,C 12,C 11,C 37) 17.21 -0.001615 0.57 17.78
324. D(C 13,C 12,C 11,C 10) -142.46 0.005162 -1.76 -144.21
325. D(H 59,C 13,C 12,H 56) -15.77 0.001529 -0.55 -16.33
326. D(H 58,C 13,C 12,H 57) -16.79 0.001427 -0.51 -17.29
327. D(H 58,C 13,C 12,H 56) -131.93 0.001866 -0.65 -132.58
328. D(H 58,C 13,C 12,C 11) 105.26 0.000056 -0.06 105.20
329. D(H 59,C 13,C 12,C 11) -138.59 -0.000281 0.04 -138.55
330. D(C 14,C 13,C 12,H 57) -138.08 0.002415 -0.80 -138.88
331. D(C 14,C 13,C 12,H 56) 106.78 0.002854 -0.94 105.84
332. D(H 59,C 13,C 12,H 57) 99.37 0.001090 -0.41 98.96
333. D(C 14,C 13,C 12,C 11) -16.03 0.001044 -0.35 -16.39
334. D(C 38,C 14,C 13,H 58) -113.43 0.001420 -0.44 -113.86
335. D(C 38,C 14,C 13,H 59) 131.91 0.001200 -0.38 131.53
336. D(C 15,C 14,C 13,H 58) 61.71 0.000193 -0.04 61.67
337. D(C 15,C 14,C 13,H 59) -52.96 -0.000026 0.03 -52.93
338. D(C 38,C 14,C 13,C 12) 8.68 0.000263 -0.08 8.59
339. D(C 15,C 14,C 13,C 12) -176.19 -0.000964 0.32 -175.87
340. D(H 60,C 15,C 14,C 38) 177.34 -0.000558 0.19 177.52
341. D(H 60,C 15,C 14,C 13) 2.03 0.000619 -0.20 1.83
342. D(C 16,C 15,C 14,C 38) -1.98 0.000125 -0.03 -2.02
343. D(C 16,C 15,C 14,C 13) -177.29 0.001302 -0.42 -177.71
344. D(H 61,C 16,C 15,C 14) -177.67 -0.000266 0.07 -177.60
345. D(C 17,C 16,C 15,H 60) -175.82 0.001330 -0.43 -176.25
346. D(C 17,C 16,C 15,C 14) 3.50 0.000646 -0.21 3.29
347. D(H 61,C 16,C 15,H 60) 3.01 0.000417 -0.15 2.86
348. D(C 39,C 17,C 16,H 61) -178.62 0.000306 -0.09 -178.71
349. D(C 39,C 17,C 16,C 15) 0.21 -0.000612 0.19 0.40
350. D(C 18,C 17,C 16,H 61) 3.25 -0.000030 0.00 3.25
351. D(C 18,C 17,C 16,C 15) -177.92 -0.000947 0.28 -177.64
352. D(H 63,C 18,C 17,C 39) 136.46 0.000913 -0.33 136.13
353. D(H 62,C 18,C 17,C 39) -109.94 0.000661 -0.25 -110.20
354. D(H 62,C 18,C 17,C 16) 68.14 0.001021 -0.36 67.78
355. D(H 63,C 18,C 17,C 16) -45.46 0.001273 -0.44 -45.90
356. D(C 19,C 18,C 17,C 39) 11.03 0.000820 -0.28 10.75
357. D(C 19,C 18,C 17,C 16) -170.89 0.001180 -0.38 -171.27
358. D(H 65,C 19,C 18,H 63) 118.21 -0.000642 0.20 118.42
359. D(H 65,C 19,C 18,C 17) -117.19 -0.000429 0.12 -117.06
360. D(H 64,C 19,C 18,H 63) 2.85 0.000017 0.01 2.86
361. D(H 64,C 19,C 18,H 62) -112.67 0.000413 -0.11 -112.78
362. D(H 64,C 19,C 18,C 17) 127.45 0.000231 -0.07 127.38
363. D(C 20,C 19,C 18,H 63) -121.80 -0.000577 0.20 -121.60
364. D(H 65,C 19,C 18,H 62) 2.69 -0.000247 0.09 2.78
365. D(C 20,C 19,C 18,H 62) 122.67 -0.000181 0.09 122.76
366. D(C 20,C 19,C 18,C 17) 2.79 -0.000363 0.12 2.91
367. D(C 40,C 20,C 19,H 65) 106.07 -0.000819 0.28 106.35
368. D(C 40,C 20,C 19,H 64) -139.75 -0.000377 0.17 -139.59
369. D(C 40,C 20,C 19,C 18) -14.52 -0.000339 0.12 -14.40
370. D(C 21,C 20,C 19,H 65) -72.27 -0.001735 0.57 -71.70
371. D(C 21,C 20,C 19,H 64) 41.91 -0.001294 0.45 42.37
372. D(C 21,C 20,C 19,C 18) 167.14 -0.001256 0.41 167.56
373. D(C 22,C 21,C 20,C 19) 178.09 0.002209 -0.72 177.37
374. D(H 66,C 21,C 20,C 40) -179.74 -0.000354 0.09 -179.65
375. D(H 66,C 21,C 20,C 19) -1.40 0.000544 -0.19 -1.59
376. D(C 22,C 21,C 20,C 40) -0.25 0.001310 -0.44 -0.69
377. D(C 42,C 22,C 21,H 66) 174.04 -0.000730 0.28 174.32
378. D(C 42,C 22,C 21,C 20) -5.45 -0.002373 0.80 -4.66
379. D(C 23,C 22,C 21,H 66) -4.50 -0.001587 0.55 -3.95
380. D(C 23,C 22,C 21,C 20) 176.00 -0.003230 1.08 177.08
381. D(H 67,C 23,C 22,C 42) -176.73 -0.000005 -0.03 -176.76
382. D(H 67,C 23,C 22,C 21) 1.77 0.000877 -0.32 1.45
383. D(C 24,C 23,C 22,C 42) 1.58 0.001789 -0.62 0.96
384. D(C 24,C 23,C 22,C 21) -179.92 0.002670 -0.90 -180.83
385. D(C 29,C 24,C 23,H 67) 174.25 -0.001211 0.42 174.68
386. D(C 29,C 24,C 23,C 22) -4.05 -0.003016 1.01 -3.04
387. D(C 25,C 24,C 23,H 67) -4.40 -0.001913 0.67 -3.73
388. D(C 25,C 24,C 23,C 22) 177.29 -0.003718 1.26 178.55
389. D(H 68,C 25,C 24,C 29) -178.76 0.001127 -0.40 -179.16
390. D(H 68,C 25,C 24,C 23) -0.10 0.001829 -0.65 -0.75
391. D(C 26,C 25,C 24,C 29) -2.85 0.001454 -0.51 -3.36
392. D(C 26,C 25,C 24,C 23) 175.81 0.002156 -0.76 175.05
393. D(H 69,C 26,C 25,H 68) -4.87 -0.001232 0.45 -4.42
394. D(H 69,C 26,C 25,C 24) 179.26 -0.001621 0.57 179.83
395. D(C 27,C 26,C 25,H 68) 172.67 -0.002219 0.74 173.41
396. D(C 27,C 26,C 25,C 24) -3.20 -0.002607 0.86 -2.34
397. D(C 28,C 27,C 26,H 69) -175.01 0.000317 -0.11 -175.12
398. D(C 28,C 27,C 26,C 25) 7.45 0.001315 -0.41 7.05
399. D(C 0,C 27,C 26,H 69) 15.83 0.000220 -0.09 15.74
400. D(C 0,C 27,C 26,C 25) -161.71 0.001218 -0.39 -162.10
401. D(C 28,C 27,C 0,H 43) 164.94 -0.001097 0.34 165.28
402. D(C 28,C 27,C 0,C 1) -23.11 -0.001261 0.37 -22.73
403. D(C 26,C 27,C 0,H 43) -25.69 -0.001021 0.33 -25.36
404. D(C 26,C 27,C 0,C 1) 146.26 -0.001184 0.37 146.63
405. D(C 33,C 28,C 27,C 26) 176.10 -0.000578 0.22 176.32
406. D(C 33,C 28,C 27,C 0) -13.36 -0.000143 0.11 -13.25
407. D(C 29,C 28,C 27,C 26) -6.01 0.000960 -0.34 -6.35
408. D(C 29,C 28,C 27,C 0) 164.52 0.001396 -0.45 164.07
409. D(C 30,C 29,C 28,C 33) 0.16 -0.001977 0.63 0.79
410. D(C 30,C 29,C 28,C 27) -177.60 -0.003587 1.21 -176.39
411. D(C 24,C 29,C 28,C 33) 177.85 -0.000391 0.08 177.92
412. D(C 24,C 29,C 28,C 27) 0.09 -0.002001 0.66 0.75
413. D(C 30,C 29,C 24,C 25) -177.95 0.002380 -0.77 -178.73
414. D(C 30,C 29,C 24,C 23) 3.29 0.001699 -0.54 2.74
415. D(C 28,C 29,C 24,C 25) 4.35 0.000783 -0.23 4.12
416. D(C 28,C 29,C 24,C 23) -174.42 0.000102 0.00 -174.41
417. D(C 42,C 30,C 29,C 28) 177.57 0.002449 -0.87 176.70
418. D(C 42,C 30,C 29,C 24) -0.05 0.000809 -0.31 -0.36
419. D(C 31,C 30,C 29,C 28) -4.85 -0.000281 0.06 -4.79
420. D(C 31,C 30,C 29,C 24) 177.53 -0.001921 0.63 178.15
421. D(C 34,C 31,C 30,C 42) 2.86 0.001090 -0.37 2.49
422. D(C 34,C 31,C 30,C 29) -174.74 0.003754 -1.26 -176.00
423. D(C 32,C 31,C 30,C 42) 175.14 -0.001240 0.47 175.61
424. D(C 32,C 31,C 30,C 29) -2.46 0.001424 -0.42 -2.87
425. D(C 33,C 32,C 31,C 34) -172.58 -0.002279 0.82 -171.77
426. D(C 33,C 32,C 31,C 30) 15.24 -0.000080 0.02 15.26
427. D(C 5,C 32,C 31,C 34) -19.69 -0.000935 0.26 -19.43
428. D(C 5,C 32,C 31,C 30) 168.14 0.001264 -0.54 167.60
429. D(C 33,C 32,C 5,C 6) -147.18 0.005140 -1.54 -148.72
430. D(C 33,C 32,C 5,C 4) 60.89 0.003853 -1.21 59.67
431. D(C 31,C 32,C 5,C 6) 58.20 0.002983 -0.81 57.38
432. D(C 31,C 32,C 5,C 4) -93.74 0.001696 -0.48 -94.23
433. D(H 70,C 33,C 32,C 5) 70.11 -0.002016 0.73 70.84
434. D(C 28,C 33,C 32,C 31) -18.99 -0.001922 0.59 -18.40
435. D(C 28,C 33,C 32,C 5) -169.55 -0.004316 1.43 -168.11
436. D(C 2,C 33,C 32,C 5) -44.12 -0.001401 0.50 -43.62
437. D(H 70,C 33,C 28,C 29) 129.00 -0.000953 0.27 129.27
438. D(H 70,C 33,C 28,C 27) -53.04 0.000549 -0.26 -53.30
439. D(C 32,C 33,C 28,C 29) 10.62 0.002719 -0.84 9.78
440. D(C 32,C 33,C 28,C 27) -171.41 0.004222 -1.37 -172.79
441. D(C 2,C 33,C 28,C 29) -118.01 0.000099 -0.01 -118.02
442. D(C 2,C 33,C 28,C 27) 59.96 0.001602 -0.54 59.42
443. D(H 70,C 33,C 2,H 45) 162.88 0.000401 -0.11 162.78
444. D(H 70,C 33,C 2,C 3) -78.94 -0.000337 0.10 -78.84
445. D(H 70,C 33,C 2,C 1) 51.32 0.001110 -0.32 51.00
446. D(C 32,C 33,C 2,H 45) -81.52 -0.001594 0.55 -80.96
447. D(C 32,C 33,C 2,C 3) 36.66 -0.002332 0.76 37.42
448. D(C 2,C 33,C 32,C 31) 106.44 0.000993 -0.34 106.09
449. D(C 32,C 33,C 2,C 1) 166.92 -0.000885 0.33 167.26
450. D(C 28,C 33,C 2,H 45) 46.12 -0.000401 0.10 46.22
451. D(C 28,C 33,C 2,C 3) 164.30 -0.001140 0.31 164.61
452. D(H 70,C 33,C 32,C 31) -139.34 0.000378 -0.11 -139.45
453. D(C 28,C 33,C 2,C 1) -65.44 0.000307 -0.12 -65.56
454. D(C 36,C 34,C 31,C 32) -171.22 0.002030 -0.71 -171.93
455. D(C 36,C 34,C 31,C 30) 0.76 -0.000375 0.15 0.91
456. D(C 35,C 34,C 31,C 32) -10.09 -0.001745 0.53 -9.56
457. D(C 35,C 34,C 31,C 30) 161.89 -0.004150 1.39 163.28
458. D(C 10,C 35,C 34,C 31) -142.38 0.005546 -1.74 -144.11
459. D(C 6,C 35,C 34,C 36) 162.02 -0.002857 1.01 163.03
460. D(C 6,C 35,C 34,C 31) 0.89 0.001033 -0.24 0.65
461. D(C 34,C 35,C 10,C 11) -42.53 -0.005656 1.87 -40.65
462. D(C 34,C 35,C 10,C 9) 99.30 -0.011709 3.99 103.28
463. D(C 6,C 35,C 10,C 11) 178.20 -0.001292 0.39 178.59
464. D(C 6,C 35,C 10,C 9) -39.98 -0.007345 2.50 -37.48
465. D(C 34,C 35,C 6,C 7) -93.67 0.005894 -1.98 -95.65
466. D(C 34,C 35,C 6,C 5) 40.26 0.003168 -0.96 39.30
467. D(C 10,C 35,C 6,C 7) 48.43 0.001189 -0.42 48.01
468. D(C 10,C 35,C 34,C 36) 18.75 0.001655 -0.49 18.26
469. D(C 10,C 35,C 6,C 5) -177.64 -0.001538 0.60 -177.04
470. D(C 41,C 36,C 34,C 35) -165.80 0.003382 -1.13 -166.94
471. D(C 41,C 36,C 34,C 31) -4.38 -0.000501 0.14 -4.24
472. D(C 37,C 36,C 34,C 35) 7.34 0.001397 -0.46 6.88
473. D(C 37,C 36,C 34,C 31) 168.77 -0.002486 0.81 169.58
474. D(C 38,C 37,C 36,C 34) -175.42 0.001597 -0.56 -175.98
475. D(C 11,C 37,C 36,C 41) 164.93 -0.002182 0.69 165.62
476. D(C 11,C 37,C 36,C 34) -8.20 -0.000099 -0.02 -8.22
477. D(C 38,C 37,C 11,C 12) -9.41 0.000873 -0.33 -9.74
478. D(C 38,C 37,C 11,C 10) 150.03 -0.005671 1.93 151.95
479. D(C 36,C 37,C 11,C 12) -176.46 0.002624 -0.88 -177.34
480. D(C 38,C 37,C 36,C 41) -2.29 -0.000485 0.15 -2.14
481. D(C 36,C 37,C 11,C 10) -17.02 -0.003920 1.37 -15.65
482. D(C 39,C 38,C 37,C 36) -4.84 -0.000130 0.06 -4.78
483. D(C 39,C 38,C 37,C 11) -171.92 0.001515 -0.48 -172.40
484. D(C 14,C 38,C 37,C 36) 167.73 -0.001293 0.43 168.16
485. D(C 14,C 38,C 37,C 11) 0.64 0.000351 -0.11 0.53
486. D(C 39,C 38,C 14,C 15) -3.13 -0.000907 0.29 -2.84
487. D(C 39,C 38,C 14,C 13) 171.90 -0.002170 0.71 172.61
488. D(C 37,C 38,C 14,C 15) -175.69 0.000285 -0.09 -175.78
489. D(C 37,C 38,C 14,C 13) -0.66 -0.000977 0.33 -0.34
490. D(C 40,C 39,C 38,C 14) -166.93 0.001661 -0.53 -167.47
491. D(C 17,C 39,C 38,C 37) 179.38 -0.000293 0.08 179.45
492. D(C 17,C 39,C 38,C 14) 6.74 0.000897 -0.30 6.44
493. D(C 40,C 39,C 17,C 18) -13.55 -0.000518 0.19 -13.36
494. D(C 40,C 39,C 17,C 16) 168.41 -0.000881 0.29 168.70
495. D(C 38,C 39,C 17,C 18) 172.76 0.000222 -0.04 172.72
496. D(C 40,C 39,C 38,C 37) 5.71 0.000471 -0.16 5.55
497. D(C 38,C 39,C 17,C 16) -5.28 -0.000141 0.06 -5.22
498. D(C 41,C 40,C 20,C 21) 5.59 0.000785 -0.26 5.33
499. D(C 41,C 40,C 20,C 19) -172.69 -0.000150 0.03 -172.66
500. D(C 39,C 40,C 20,C 21) -168.71 0.001640 -0.54 -169.24
501. D(C 39,C 40,C 20,C 19) 13.00 0.000705 -0.24 12.76
502. D(C 41,C 40,C 39,C 38) 0.66 -0.000161 0.04 0.70
503. D(C 41,C 40,C 39,C 17) -172.96 0.000645 -0.21 -173.16
504. D(C 20,C 40,C 39,C 38) 174.92 -0.001043 0.33 175.25
505. D(C 20,C 40,C 39,C 17) 1.30 -0.000237 0.08 1.38
506. D(C 42,C 41,C 40,C 39) 169.41 -0.002427 0.81 170.23
507. D(C 42,C 41,C 40,C 20) -4.94 -0.001593 0.54 -4.39
508. D(C 36,C 41,C 40,C 39) -7.84 -0.000407 0.15 -7.69
509. D(C 36,C 41,C 40,C 20) 177.81 0.000427 -0.12 177.69
510. D(C 42,C 41,C 36,C 37) -168.53 0.002825 -0.93 -169.46
511. D(C 42,C 41,C 36,C 34) 4.49 0.000762 -0.22 4.27
512. D(C 40,C 41,C 36,C 37) 8.71 0.000758 -0.25 8.45
513. D(C 40,C 41,C 36,C 34) -178.27 -0.001304 0.45 -177.82
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000045 -0.00 -0.79
515. D(C 22,C 42,C 41,C 40) -0.86 0.000453 -0.16 -1.02
516. D(C 22,C 42,C 41,C 36) 176.38 -0.001611 0.52 176.91
517. D(C 41,C 42,C 30,C 31) -2.83 -0.000862 0.29 -2.54
518. D(C 41,C 42,C 30,C 29) 174.74 -0.003578 1.22 175.97
519. D(C 22,C 42,C 30,C 31) 179.94 0.000640 -0.21 179.73
520. D(C 22,C 42,C 30,C 29) -2.48 -0.002077 0.72 -1.76
521. D(C 41,C 42,C 22,C 23) -175.46 0.002355 -0.77 -176.23
522. D(C 41,C 42,C 22,C 21) 5.96 0.001496 -0.49 5.47
523. D(C 30,C 42,C 22,C 23) 1.77 0.000833 -0.26 1.51
524. D(C 30,C 42,C 41,C 40) -178.03 0.002019 -0.69 -178.72
525. D(C 30,C 42,C 22,C 21) -176.81 -0.000027 0.02 -176.80
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 6.018723 -2.719912 3.920731
C 5.788845 -1.512138 3.380046
C 6.922118 -0.519205 3.188228
C 6.885130 0.577609 2.099995
C 8.305879 1.228059 2.027938
C 9.165208 0.229194 1.329334
C 10.302242 0.187191 0.528881
C 10.645025 -1.099331 -0.209129
C 11.733210 -0.720953 -1.227130
C 12.999858 -0.367951 -0.461908
C 12.753466 0.754035 0.512872
C 13.806430 1.271316 1.313921
C 14.978352 1.870176 0.591754
C 16.350847 1.652583 1.231287
C 16.330709 1.214036 2.668322
C 17.547081 1.090327 3.311743
C 17.615688 0.646173 4.621491
C 16.475743 0.252293 5.292985
C 16.619007 -0.166255 6.727959
C 15.381863 -0.791305 7.381732
C 14.183277 -0.978814 6.496372
C 13.164677 -1.758187 6.959825
C 11.968730 -1.953985 6.226963
C 10.953124 -2.796640 6.671077
C 9.771103 -2.967140 5.944856
C 8.712547 -3.831557 6.325873
C 7.530782 -3.894192 5.636361
C 7.308583 -3.046794 4.530855
C 8.370730 -2.280076 4.096967
C 9.601362 -2.198891 4.759104
C 10.625199 -1.334639 4.301619
C 10.445758 -0.596928 3.076294
C 9.299955 -0.810334 2.363654
C 8.107493 -1.475823 2.885685
C 11.536376 0.229332 2.555011
C 11.521612 0.671597 1.205023
C 12.753480 0.266692 3.263609
C 13.881865 0.879842 2.654131
C 15.154531 0.845464 3.335475
C 15.235627 0.294933 4.637625
C 14.085769 -0.334420 5.231417
C 12.888915 -0.415882 4.515169
C 11.818062 -1.217842 5.013738
H 5.208325 -3.427550 4.030753
H 4.777091 -1.177650 3.201097
H 7.010817 -0.000032 4.156086
H 6.165050 1.365058 2.323681
H 6.599221 0.099328 1.160863
H 8.604292 1.149931 3.091830
H 8.398213 2.307023 1.911652
H 9.768281 -1.498300 -0.724581
H 11.007992 -1.886443 0.461942
H 11.922909 -1.544732 -1.917870
H 11.395133 0.143713 -1.800565
H 13.226371 -1.218894 0.192938
H 13.869128 -0.214002 -1.102870
H 14.790322 2.944702 0.486778
H 14.978159 1.473946 -0.426904
H 16.901615 0.897411 0.660134
H 16.933868 2.575096 1.166801
H 18.456129 1.337059 2.781410
H 18.573567 0.593370 5.119766
H 16.888717 0.736313 7.287914
H 17.476180 -0.839360 6.813159
H 15.638585 -1.751447 7.835012
H 15.066257 -0.141171 8.205814
H 13.255598 -2.235162 7.926586
H 11.069634 -3.302676 7.619865
H 8.827756 -4.408544 7.233058
H 6.751391 -4.569988 5.960209
H 7.723108 -2.128167 2.081089
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.373739 -5.139889 7.409108
1 C 6.0000 0 12.011 10.939332 -2.857526 6.387362
2 C 6.0000 0 12.011 13.080908 -0.981156 6.024877
3 C 6.0000 0 12.011 13.011010 1.091523 3.968415
4 C 6.0000 0 12.011 15.695836 2.320696 3.832247
5 C 6.0000 0 12.011 17.319733 0.433114 2.512076
6 C 6.0000 0 12.011 19.468415 0.353740 0.999440
7 C 6.0000 0 12.011 20.116182 -2.077434 -0.395197
8 C 6.0000 0 12.011 22.172553 -1.362405 -2.318941
9 C 6.0000 0 12.011 24.566172 -0.695326 -0.872880
10 C 6.0000 0 12.011 24.100558 1.424919 0.969188
11 C 6.0000 0 12.011 26.090371 2.402438 2.482951
12 C 6.0000 0 12.011 28.304983 3.534120 1.118252
13 C 6.0000 0 12.011 30.898622 3.122929 2.326795
14 C 6.0000 0 12.011 30.860568 2.294195 5.042398
15 C 6.0000 0 12.011 33.159177 2.060420 6.258288
16 C 6.0000 0 12.011 33.288827 1.221090 8.733352
17 C 6.0000 0 12.011 31.134643 0.476764 10.002292
18 C 6.0000 0 12.011 31.405371 -0.314177 12.714001
19 C 6.0000 0 12.011 29.067508 -1.495350 13.949451
20 C 6.0000 0 12.011 26.802509 -1.849690 12.276364
21 C 6.0000 0 12.011 24.877635 -3.322491 13.152163
22 C 6.0000 0 12.011 22.617622 -3.692497 11.767254
23 C 6.0000 0 12.011 20.698404 -5.284884 12.606509
24 C 6.0000 0 12.011 18.464708 -5.607082 11.234149
25 C 6.0000 0 12.011 16.464327 -7.240593 11.954167
26 C 6.0000 0 12.011 14.231116 -7.358956 10.651179
27 C 6.0000 0 12.011 13.811221 -5.757606 8.562076
28 C 6.0000 0 12.011 15.818388 -4.308719 7.742146
29 C 6.0000 0 12.011 18.143945 -4.155301 8.993403
30 C 6.0000 0 12.011 20.078715 -2.522103 8.128881
31 C 6.0000 0 12.011 19.739621 -1.128030 5.813353
32 C 6.0000 0 12.011 17.574367 -1.531309 4.466659
33 C 6.0000 0 12.011 15.320942 -2.788901 5.453155
34 C 6.0000 0 12.011 21.800591 0.433375 4.828271
35 C 6.0000 0 12.011 21.772691 1.269135 2.277164
36 C 6.0000 0 12.011 24.100584 0.503974 6.167328
37 C 6.0000 0 12.011 26.232922 1.662661 5.015581
38 C 6.0000 0 12.011 28.637913 1.597695 6.303135
39 C 6.0000 0 12.011 28.791162 0.557342 8.763841
40 C 6.0000 0 12.011 26.618246 -0.631962 9.885946
41 C 6.0000 0 12.011 24.356519 -0.785902 8.532433
42 C 6.0000 0 12.011 22.332901 -2.301388 9.474592
43 H 1.0000 0 1.008 9.842309 -6.477131 7.617019
44 H 1.0000 0 1.008 9.027394 -2.225437 6.049197
45 H 1.0000 0 1.008 13.248525 -0.000061 7.853863
46 H 1.0000 0 1.008 11.650256 2.579587 4.391121
47 H 1.0000 0 1.008 12.470721 0.187702 2.193713
48 H 1.0000 0 1.008 16.259756 2.173054 5.842712
49 H 1.0000 0 1.008 15.870322 4.359641 3.612499
50 H 1.0000 0 1.008 18.459376 -2.831377 -1.369260
51 H 1.0000 0 1.008 20.802091 -3.564861 0.872944
52 H 1.0000 0 1.008 22.531033 -2.919120 -3.624249
53 H 1.0000 0 1.008 21.533681 0.271578 -3.402576
54 H 1.0000 0 1.008 24.994219 -2.303375 0.364600
55 H 1.0000 0 1.008 26.208854 -0.404404 -2.084122
56 H 1.0000 0 1.008 27.949657 5.564680 0.919877
57 H 1.0000 0 1.008 28.304619 2.785354 -0.806732
58 H 1.0000 0 1.008 31.939423 1.695861 1.247473
59 H 1.0000 0 1.008 32.000373 4.866225 2.204934
60 H 1.0000 0 1.008 34.877030 2.526675 5.256103
61 H 1.0000 0 1.008 35.098954 1.121306 9.674955
62 H 1.0000 0 1.008 31.915050 1.391431 13.772162
63 H 1.0000 0 1.008 33.025193 -1.586160 12.875005
64 H 1.0000 0 1.008 29.552643 -3.309754 14.806028
65 H 1.0000 0 1.008 28.471100 -0.266775 15.506740
66 H 1.0000 0 1.008 25.049450 -4.223845 14.979076
67 H 1.0000 0 1.008 20.918577 -6.241154 14.399459
68 H 1.0000 0 1.008 16.682042 -8.330941 13.668499
69 H 1.0000 0 1.008 12.758281 -8.636026 11.263162
70 H 1.0000 0 1.008 14.594559 -4.021652 3.932688
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:16.840
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.32048283700065
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2028985 -0.108203E+03 0.178E-01 0.59 0.0 T
2 -108.2023462 0.552338E-03 0.142E-01 0.58 1.0 T
3 -108.1999098 0.243639E-02 0.228E-01 0.60 1.0 T
4 -108.2024668 -0.255700E-02 0.698E-02 0.59 1.0 T
5 -108.2029815 -0.514681E-03 0.107E-02 0.58 1.1 T
6 -108.2029910 -0.957460E-05 0.418E-03 0.58 2.8 T
7 -108.2029918 -0.768566E-06 0.197E-03 0.58 6.0 T
8 -108.2029919 -0.109369E-06 0.568E-04 0.58 20.9 T
9 -108.2029919 -0.119707E-07 0.195E-04 0.58 60.7 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6567060 -17.8699
... ... ... ...
94 2.0000 -0.3854517 -10.4887
95 2.0000 -0.3827574 -10.4154
96 2.0000 -0.3658145 -9.9543
97 2.0000 -0.3603069 -9.8044
98 2.0000 -0.3509727 -9.5505
99 2.0000 -0.3307589 -9.0004
100 2.0000 -0.3102582 -8.4426 (HOMO)
101 0.0000 -0.2888430 -7.8598 (LUMO)
102 -0.2740013 -7.4560
103 -0.2509348 -6.8283
104 -0.2377073 -6.4683
105 -0.2374860 -6.4623
... ... ...
200 0.7444044 20.2563
-------------------------------------------------------------
HL-Gap 0.0214151 Eh 0.5827 eV
Fermi-level -0.2995506 Eh -8.1512 eV
SCC (total) 0 d, 0 h, 0 min, 0.160 sec
SCC setup ... 0 min, 0.001 sec ( 0.386%)
Dispersion ... 0 min, 0.002 sec ( 0.954%)
classical contributions ... 0 min, 0.000 sec ( 0.219%)
integral evaluation ... 0 min, 0.021 sec ( 13.333%)
iterations ... 0 min, 0.061 sec ( 38.203%)
molecular gradient ... 0 min, 0.074 sec ( 46.380%)
printout ... 0 min, 0.001 sec ( 0.516%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.316646983943 Eh ::
:: gradient norm 0.068252345500 Eh/a0 ::
:: HOMO-LUMO gap 0.582735821722 eV ::
::.................................................::
:: SCC energy -108.202991914773 Eh ::
:: -> isotropic ES 0.006148710055 Eh ::
:: -> anisotropic ES 0.012340373554 Eh ::
:: -> anisotropic XC 0.048238398719 Eh ::
:: -> dispersion -0.114843005788 Eh ::
:: repulsion energy 1.885202749394 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000004 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.316646983943 Eh |
| GRADIENT NORM 0.068252345500 Eh/α |
| HOMO-LUMO GAP 0.582735821722 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:17.032
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.191 sec
* cpu-time: 0 d, 0 h, 0 min, 0.191 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.160 sec
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.316646983940
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.316646984 Eh
Current gradient norm .... 0.068252345 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 .... 0.770460448
Lowest eigenvalues of augmented Hessian:
-0.037371277 0.007885789 0.009713860 0.012008454 0.012456136
Length of the computed step .... 0.827411459
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.037371
iter: 1 x= -0.060879 g= 25.293950 f(x)= 0.594610
iter: 2 x= -0.089351 g= 8.550104 f(x)= 0.243435
iter: 3 x= -0.115902 g= 3.355969 f(x)= 0.089106
iter: 4 x= -0.130362 g= 1.721664 f(x)= 0.024894
iter: 5 x= -0.133160 g= 1.263941 f(x)= 0.003536
iter: 6 x= -0.133242 g= 1.194777 f(x)= 0.000098
iter: 7 x= -0.133242 g= 1.192827 f(x)= 0.000000
iter: 8 x= -0.133242 g= 1.192825 f(x)= 0.000000
iter: 9 x= -0.133242 g= 1.192825 f(x)= 0.000000
The output lambda is .... -0.133242 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0711859202 RMS(Int)= 0.2741143902
Iter 1: RMS(Cart)= 0.0019907223 RMS(Int)= 0.0007027096
Iter 2: RMS(Cart)= 0.0001086910 RMS(Int)= 0.0000347787
Iter 3: RMS(Cart)= 0.0000073580 RMS(Int)= 0.0000030138
Iter 4: RMS(Cart)= 0.0000005143 RMS(Int)= 0.0000001980
Iter 5: RMS(Cart)= 0.0000000378 RMS(Int)= 0.0000000157
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0144819656 0.0000050000 NO
RMS gradient 0.0019860673 0.0001000000 NO
MAX gradient 0.0119134863 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0787625017 0.0040000000 NO
........................................................
Max(Bonds) 0.0053 Max(Angles) 1.65
Max(Dihed) 4.51 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) 1.3431 0.000144 -0.0008 1.3423
2. B(C 2,C 1) 1.5189 0.000242 -0.0010 1.5179
3. B(C 3,C 2) 1.5455 0.001251 -0.0037 1.5419
4. B(C 4,C 3) 1.5642 0.000732 -0.0024 1.5618
5. B(C 5,C 4) 1.4914 -0.000455 0.0015 1.4929
6. B(C 6,C 5) 1.3912 -0.000170 -0.0001 1.3910
7. B(C 7,C 6) 1.5223 0.000415 -0.0016 1.5206
8. B(C 8,C 7) 1.5374 -0.000079 0.0002 1.5376
9. B(C 9,C 8) 1.5214 0.000281 -0.0003 1.5211
10. B(C 10,C 9) 1.5066 -0.000393 0.0014 1.5080
11. B(C 11,C 10) 1.4206 0.001942 -0.0049 1.4157
12. B(C 12,C 11) 1.5012 -0.000346 0.0012 1.5023
13. B(C 13,C 12) 1.5297 0.000248 -0.0008 1.5290
14. B(C 14,C 13) 1.5026 -0.000006 0.0000 1.5026
15. B(C 15,C 14) 1.3816 -0.000004 0.0000 1.3816
16. B(C 16,C 15) 1.3847 0.000093 -0.0003 1.3844
17. B(C 17,C 16) 1.3804 -0.000115 0.0004 1.3809
18. B(C 18,C 17) 1.5016 -0.000018 -0.0000 1.5016
19. B(C 19,C 18) 1.5325 0.000101 -0.0004 1.5321
20. B(C 20,C 19) 1.5019 -0.000187 0.0005 1.5024
21. B(C 21,C 20) 1.3637 0.000039 -0.0001 1.3636
22. B(C 22,C 21) 1.4162 -0.000098 0.0003 1.4165
23. B(C 23,C 22) 1.3924 -0.000217 0.0003 1.3927
24. B(C 24,C 23) 1.3977 -0.000049 -0.0000 1.3977
25. B(C 25,C 24) 1.4188 -0.000194 0.0004 1.4192
26. B(C 26,C 25) 1.3696 0.000203 -0.0006 1.3691
27. B(C 27,C 26) 1.4105 -0.000310 -0.0003 1.4102
28. B(C 27,C 0) 1.4638 0.000107 -0.0004 1.4634
29. B(C 28,C 27) 1.3800 0.000286 -0.0001 1.3798
30. B(C 29,C 28) 1.3998 -0.000266 0.0009 1.4008
31. B(C 29,C 24) 1.4230 -0.000029 -0.0009 1.4222
32. B(C 30,C 29) 1.4158 -0.000152 0.0004 1.4162
33. B(C 31,C 30) 1.4415 -0.000048 -0.0001 1.4413
34. B(C 32,C 31) 1.3661 -0.000793 0.0016 1.3677
35. B(C 32,C 5) 1.4726 0.003235 -0.0053 1.4673
36. B(C 33,C 32) 1.4620 -0.000358 0.0010 1.4630
37. B(C 33,C 28) 1.4776 -0.000401 0.0010 1.4787
38. B(C 33,C 2) 1.5530 -0.000420 0.0012 1.5542
39. B(C 34,C 31) 1.4642 -0.000599 0.0019 1.4661
40. B(C 35,C 34) 1.4207 0.000175 -0.0008 1.4199
41. B(C 35,C 10) 1.4154 0.001206 -0.0027 1.4127
42. B(C 35,C 6) 1.4760 0.001558 -0.0033 1.4728
43. B(C 36,C 34) 1.4088 0.000437 -0.0013 1.4075
44. B(C 37,C 36) 1.4215 0.000100 -0.0002 1.4213
45. B(C 37,C 11) 1.3983 -0.000138 0.0000 1.3983
46. B(C 38,C 37) 1.4440 0.000276 -0.0005 1.4435
47. B(C 38,C 14) 1.4015 0.000018 0.0000 1.4016
48. B(C 39,C 38) 1.4161 -0.000022 -0.0002 1.4158
49. B(C 39,C 17) 1.4033 0.000131 -0.0004 1.4029
50. B(C 40,C 39) 1.4390 -0.000191 0.0007 1.4397
51. B(C 40,C 20) 1.4230 -0.000043 -0.0003 1.4227
52. B(C 41,C 40) 1.3972 0.000160 -0.0006 1.3966
53. B(C 41,C 36) 1.4320 -0.000048 -0.0000 1.4320
54. B(C 42,C 41) 1.4277 -0.000109 0.0003 1.4280
55. B(C 42,C 30) 1.3942 -0.000285 0.0008 1.3950
56. B(C 42,C 22) 1.4271 0.000063 -0.0010 1.4260
57. B(H 43,C 0) 1.0815 0.000047 -0.0001 1.0814
58. B(H 44,C 1) 1.0805 0.000021 -0.0001 1.0805
59. B(H 45,C 2) 1.1019 0.000049 -0.0001 1.1018
60. B(H 46,C 3) 1.0902 -0.000115 0.0003 1.0906
61. B(H 47,C 3) 1.0920 -0.000008 0.0000 1.0920
62. B(H 48,C 4) 1.1077 0.000454 -0.0013 1.1064
63. B(H 49,C 4) 1.0891 0.000175 -0.0005 1.0886
64. B(H 50,C 7) 1.0925 0.000041 -0.0001 1.0924
65. B(H 51,C 7) 1.0962 0.000070 -0.0002 1.0960
66. B(H 52,C 8) 1.0917 -0.000043 0.0001 1.0918
67. B(H 53,C 8) 1.0912 -0.000067 0.0002 1.0914
68. B(H 54,C 9) 1.0974 -0.000086 0.0002 1.0976
69. B(H 55,C 9) 1.0909 0.000114 -0.0004 1.0906
70. B(H 56,C 12) 1.0959 -0.000082 0.0002 1.0961
71. B(H 57,C 12) 1.0930 0.000256 -0.0007 1.0923
72. B(H 58,C 13) 1.0954 0.000033 -0.0001 1.0953
73. B(H 59,C 13) 1.0932 -0.000069 0.0002 1.0934
74. B(H 60,C 15) 1.0810 -0.000049 0.0001 1.0811
75. B(H 61,C 16) 1.0810 -0.000012 0.0000 1.0810
76. B(H 62,C 18) 1.0959 0.000020 -0.0001 1.0958
77. B(H 63,C 18) 1.0932 -0.000003 -0.0000 1.0932
78. B(H 64,C 19) 1.0924 -0.000036 0.0001 1.0924
79. B(H 65,C 19) 1.0961 0.000053 -0.0002 1.0959
80. B(H 66,C 21) 1.0818 -0.000001 -0.0001 1.0818
81. B(H 67,C 23) 1.0816 0.000067 -0.0003 1.0813
82. B(H 68,C 25) 1.0813 0.000056 -0.0002 1.0811
83. B(H 69,C 26) 1.0812 0.000011 -0.0000 1.0812
84. B(H 70,C 33) 1.1048 0.000223 -0.0006 1.1042
85. A(C 1,C 0,C 27) 121.29 0.000635 -0.17 121.12
86. A(C 27,C 0,H 43) 118.15 -0.000105 0.03 118.18
87. A(C 1,C 0,H 43) 120.07 -0.000547 0.15 120.22
88. A(C 0,C 1,C 2) 120.73 0.000501 -0.17 120.56
89. A(C 0,C 1,H 44) 120.35 -0.000496 0.16 120.51
90. A(C 2,C 1,H 44) 118.38 0.000112 -0.03 118.35
91. A(C 33,C 2,H 45) 113.57 0.000679 -0.31 113.26
92. A(C 3,C 2,C 33) 108.56 0.000100 0.05 108.61
93. A(C 1,C 2,H 45) 104.90 -0.000237 0.12 105.02
94. A(C 1,C 2,C 33) 101.04 -0.001180 0.39 101.43
95. A(C 1,C 2,C 3) 122.34 0.001561 -0.54 121.80
96. A(C 3,C 2,H 45) 106.62 -0.000813 0.24 106.86
97. A(C 2,C 3,C 4) 107.81 0.000262 -0.05 107.76
98. A(C 4,C 3,H 46) 108.00 0.000257 -0.04 107.96
99. A(C 2,C 3,H 47) 107.52 -0.000001 0.03 107.55
100. A(C 4,C 3,H 47) 112.35 -0.000392 0.05 112.40
101. A(C 2,C 3,H 46) 112.58 -0.000344 0.06 112.64
102. A(H 46,C 3,H 47) 108.65 0.000196 -0.06 108.60
103. A(C 3,C 4,H 48) 99.85 -0.003089 1.16 101.01
104. A(C 3,C 4,H 49) 119.59 0.003043 -1.05 118.54
105. A(C 5,C 4,H 48) 104.33 -0.000538 0.38 104.71
106. A(C 3,C 4,C 5) 105.45 -0.000175 0.01 105.46
107. A(H 48,C 4,H 49) 98.60 -0.004008 1.46 100.06
108. A(C 5,C 4,H 49) 124.38 0.002035 -0.73 123.65
109. A(C 4,C 5,C 6) 139.52 0.004946 -1.65 137.88
110. A(C 4,C 5,C 32) 101.33 -0.002337 0.84 102.17
111. A(C 6,C 5,C 32) 107.94 -0.003800 1.25 109.19
112. A(C 7,C 6,C 35) 108.27 -0.000716 0.27 108.54
113. A(C 5,C 6,C 35) 113.69 -0.000539 0.12 113.81
114. A(C 5,C 6,C 7) 119.24 -0.001035 0.51 119.75
115. A(C 6,C 7,H 51) 112.62 -0.001221 0.45 113.07
116. A(C 8,C 7,H 50) 110.21 0.000545 -0.18 110.03
117. A(C 6,C 7,H 50) 110.90 0.000420 -0.17 110.73
118. A(C 6,C 7,C 8) 105.81 0.002214 -0.79 105.02
119. A(H 50,C 7,H 51) 107.00 -0.000554 0.22 107.21
120. A(C 8,C 7,H 51) 110.35 -0.001389 0.48 110.82
121. A(C 7,C 8,C 9) 108.26 -0.001005 0.37 108.64
122. A(C 9,C 8,H 52) 110.41 0.000407 -0.15 110.26
123. A(C 7,C 8,H 52) 110.87 -0.000228 0.07 110.94
124. A(C 9,C 8,H 53) 109.78 -0.000305 0.10 109.88
125. A(H 52,C 8,H 53) 108.62 0.000066 -0.04 108.58
126. A(C 7,C 8,H 53) 108.89 0.001075 -0.36 108.52
127. A(C 8,C 9,H 55) 113.62 0.000942 -0.34 113.27
128. A(C 10,C 9,H 55) 113.91 -0.001301 0.38 114.30
129. A(C 8,C 9,C 10) 111.23 -0.000915 0.43 111.66
130. A(C 10,C 9,H 54) 103.01 0.001502 -0.51 102.50
131. A(C 8,C 9,H 54) 106.98 0.000361 -0.15 106.83
132. A(H 54,C 9,H 55) 107.19 -0.000393 0.11 107.30
133. A(C 11,C 10,C 35) 112.99 -0.001609 0.55 113.54
134. A(C 9,C 10,C 35) 114.54 -0.000633 0.30 114.84
135. A(C 9,C 10,C 11) 120.98 -0.001415 0.65 121.64
136. A(C 10,C 11,C 37) 118.59 -0.001248 0.55 119.14
137. A(C 12,C 11,C 37) 122.05 0.000521 -0.16 121.89
138. A(C 10,C 11,C 12) 116.91 -0.000918 0.32 117.23
139. A(H 56,C 12,H 57) 105.43 -0.000478 0.17 105.61
140. A(C 13,C 12,H 57) 109.77 -0.000176 0.07 109.84
141. A(C 11,C 12,C 13) 116.27 -0.000174 0.05 116.32
142. A(C 11,C 12,H 57) 107.67 -0.000698 0.25 107.92
143. A(C 13,C 12,H 56) 109.48 0.000571 -0.20 109.28
144. A(C 11,C 12,H 56) 107.65 0.000918 -0.32 107.33
145. A(C 12,C 13,C 14) 115.42 0.000147 -0.06 115.37
146. A(H 58,C 13,H 59) 106.43 0.000002 -0.00 106.43
147. A(C 12,C 13,H 59) 109.50 0.000225 -0.08 109.42
148. A(C 14,C 13,H 59) 108.05 0.000570 -0.18 107.87
149. A(C 14,C 13,H 58) 107.71 -0.000355 0.11 107.82
150. A(C 12,C 13,H 58) 109.34 -0.000598 0.21 109.55
151. A(C 13,C 14,C 15) 117.37 -0.000107 0.04 117.41
152. A(C 15,C 14,C 38) 119.58 -0.000050 0.01 119.59
153. A(C 13,C 14,C 38) 122.90 0.000085 -0.02 122.88
154. A(C 14,C 15,C 16) 120.85 -0.000065 0.03 120.88
155. A(C 16,C 15,H 60) 119.71 -0.000026 0.00 119.71
156. A(C 14,C 15,H 60) 119.44 0.000087 -0.03 119.40
157. A(C 15,C 16,H 61) 119.71 -0.000119 0.05 119.75
158. A(C 17,C 16,H 61) 119.58 0.000084 -0.03 119.54
159. A(C 15,C 16,C 17) 120.71 0.000025 -0.01 120.70
160. A(C 18,C 17,C 39) 122.62 -0.000230 0.09 122.71
161. A(C 16,C 17,C 39) 119.60 0.000094 -0.05 119.55
162. A(C 16,C 17,C 18) 117.75 0.000143 -0.05 117.70
163. A(C 19,C 18,H 62) 108.46 -0.000037 0.02 108.48
164. A(C 19,C 18,H 63) 110.40 -0.000012 -0.01 110.39
165. A(H 62,C 18,H 63) 105.92 -0.000230 0.08 106.00
166. A(C 17,C 18,H 63) 108.72 0.000102 -0.04 108.67
167. A(C 17,C 18,H 62) 106.39 0.000043 -0.00 106.39
168. A(C 17,C 18,C 19) 116.38 0.000100 -0.03 116.35
169. A(C 20,C 19,H 65) 106.71 0.000259 -0.08 106.63
170. A(C 20,C 19,H 64) 108.81 0.000471 -0.16 108.65
171. A(C 18,C 19,C 20) 116.34 -0.000030 -0.00 116.34
172. A(C 18,C 19,H 64) 110.23 -0.000161 0.04 110.27
173. A(H 64,C 19,H 65) 106.08 -0.000107 0.04 106.12
174. A(C 18,C 19,H 65) 108.14 -0.000440 0.16 108.30
175. A(C 19,C 20,C 21) 117.85 -0.000064 -0.01 117.84
176. A(C 21,C 20,C 40) 120.65 0.000268 -0.08 120.57
177. A(C 19,C 20,C 40) 121.48 -0.000182 0.08 121.56
178. A(C 20,C 21,C 22) 122.27 -0.000040 -0.01 122.26
179. A(C 22,C 21,H 66) 118.19 0.000249 -0.07 118.12
180. A(C 20,C 21,H 66) 119.53 -0.000189 0.07 119.60
181. A(C 21,C 22,C 23) 122.31 0.000529 -0.23 122.09
182. A(C 23,C 22,C 42) 120.42 -0.000072 0.06 120.48
183. A(C 21,C 22,C 42) 117.24 -0.000438 0.16 117.40
184. A(C 22,C 23,C 24) 121.66 0.000350 -0.15 121.51
185. A(C 24,C 23,H 67) 119.33 -0.000211 0.09 119.42
186. A(C 22,C 23,H 67) 118.97 -0.000089 0.04 119.01
187. A(C 23,C 24,C 29) 117.90 -0.000379 0.15 118.05
188. A(C 23,C 24,C 25) 124.45 0.000870 -0.34 124.11
189. A(C 25,C 24,C 29) 117.63 -0.000476 0.19 117.81
190. A(C 24,C 25,C 26) 122.44 0.000489 -0.17 122.27
191. A(C 26,C 25,H 68) 119.33 -0.000694 0.24 119.57
192. A(C 24,C 25,H 68) 118.09 0.000221 -0.07 118.03
193. A(C 25,C 26,C 27) 120.20 0.000045 -0.00 120.20
194. A(C 27,C 26,H 69) 119.78 0.000247 -0.06 119.72
195. A(C 25,C 26,H 69) 119.98 -0.000317 0.08 120.06
196. A(C 26,C 27,C 28) 117.32 -0.000728 0.25 117.57
197. A(C 0,C 27,C 28) 115.03 -0.001050 0.30 115.33
198. A(C 0,C 27,C 26) 126.84 0.001794 -0.55 126.29
199. A(C 29,C 28,C 33) 120.85 -0.000063 0.02 120.87
200. A(C 27,C 28,C 33) 115.03 -0.000590 0.23 115.26
201. A(C 27,C 28,C 29) 124.07 0.000711 -0.27 123.79
202. A(C 28,C 29,C 30) 121.22 0.000235 -0.09 121.13
203. A(C 24,C 29,C 30) 120.83 -0.000095 0.05 120.88
204. A(C 24,C 29,C 28) 117.89 -0.000079 0.02 117.91
205. A(C 31,C 30,C 42) 119.86 -0.000350 0.15 120.01
206. A(C 29,C 30,C 42) 120.32 0.000428 -0.17 120.15
207. A(C 29,C 30,C 31) 119.81 -0.000132 0.05 119.86
208. A(C 32,C 31,C 34) 121.81 -0.000479 0.19 122.00
209. A(C 30,C 31,C 34) 119.91 0.000814 -0.26 119.65
210. A(C 30,C 31,C 32) 117.90 -0.000575 0.18 118.08
211. A(C 31,C 32,C 33) 124.68 0.000963 -0.27 124.40
212. A(C 5,C 32,C 33) 119.83 -0.001252 0.37 120.20
213. A(C 5,C 32,C 31) 109.44 0.001127 -0.41 109.03
214. A(C 28,C 33,C 32) 113.28 -0.000707 0.21 113.49
215. A(C 2,C 33,C 32) 114.31 0.001018 -0.37 113.95
216. A(C 2,C 33,C 28) 108.15 0.001622 -0.55 107.60
217. A(C 32,C 33,H 70) 107.01 -0.001743 0.61 107.62
218. A(C 28,C 33,H 70) 109.73 -0.000159 0.07 109.80
219. A(C 2,C 33,H 70) 103.89 -0.000079 0.06 103.94
220. A(C 35,C 34,C 36) 118.60 0.000129 0.01 118.61
221. A(C 31,C 34,C 36) 118.64 -0.000539 0.13 118.78
222. A(C 31,C 34,C 35) 120.41 -0.000494 0.20 120.62
223. A(C 10,C 35,C 34) 118.28 -0.001152 0.44 118.72
224. A(C 6,C 35,C 34) 109.98 -0.000027 0.08 110.06
225. A(C 6,C 35,C 10) 120.94 -0.001400 0.49 121.43
226. A(C 37,C 36,C 41) 120.35 0.000245 -0.10 120.24
227. A(C 34,C 36,C 41) 120.57 -0.000205 0.12 120.69
228. A(C 34,C 36,C 37) 118.79 -0.000207 0.06 118.84
229. A(C 36,C 37,C 38) 119.15 -0.000236 0.07 119.22
230. A(C 11,C 37,C 38) 120.43 -0.000077 0.01 120.44
231. A(C 11,C 37,C 36) 119.27 0.000041 0.02 119.28
232. A(C 37,C 38,C 39) 119.58 -0.000096 0.04 119.62
233. A(C 14,C 38,C 39) 119.47 0.000146 -0.05 119.41
234. A(C 14,C 38,C 37) 120.58 -0.000158 0.05 120.63
235. A(C 38,C 39,C 40) 120.25 0.000232 -0.08 120.17
236. A(C 17,C 39,C 40) 120.01 -0.000070 0.00 120.01
237. A(C 17,C 39,C 38) 119.46 -0.000219 0.10 119.56
238. A(C 39,C 40,C 41) 119.90 -0.000073 0.01 119.91
239. A(C 20,C 40,C 41) 119.21 -0.000194 0.07 119.28
240. A(C 20,C 40,C 39) 120.67 0.000209 -0.06 120.61
241. A(C 40,C 41,C 42) 119.75 -0.000316 0.08 119.84
242. A(C 36,C 41,C 42) 120.13 0.000422 -0.16 119.98
243. A(C 36,C 41,C 40) 120.08 -0.000160 0.10 120.18
244. A(C 30,C 42,C 41) 120.69 -0.000206 0.05 120.74
245. A(C 22,C 42,C 41) 120.49 0.000522 -0.15 120.35
246. A(C 22,C 42,C 30) 118.77 -0.000361 0.12 118.90
247. D(C 2,C 1,C 0,C 27) 9.61 0.002760 -1.00 8.60
248. D(H 44,C 1,C 0,C 27) -161.86 0.001832 -0.70 -162.56
249. D(H 44,C 1,C 0,H 43) 9.99 0.001676 -0.65 9.35
250. D(C 2,C 1,C 0,H 43) -178.54 0.002604 -0.95 -179.49
251. D(C 3,C 2,C 1,H 44) -34.44 -0.001879 0.83 -33.61
252. D(C 33,C 2,C 1,C 0) 33.45 -0.002802 1.03 34.48
253. D(C 33,C 2,C 1,H 44) -154.92 -0.001944 0.75 -154.17
254. D(H 45,C 2,C 1,H 44) 86.81 -0.002122 0.89 87.71
255. D(H 45,C 2,C 1,C 0) -84.81 -0.002980 1.17 -83.64
256. D(C 3,C 2,C 1,C 0) 153.93 -0.002737 1.11 155.04
257. D(H 46,C 3,C 2,C 33) -172.00 0.002883 -1.11 -173.11
258. D(C 4,C 3,C 2,C 33) -52.98 0.003166 -1.15 -54.13
259. D(C 4,C 3,C 2,C 1) -169.83 0.003612 -1.35 -171.18
260. D(H 47,C 3,C 2,C 33) 68.37 0.002846 -1.10 67.27
261. D(H 46,C 3,C 2,C 1) 71.16 0.003328 -1.31 69.85
262. D(H 47,C 3,C 2,H 45) -168.92 0.003237 -1.30 -170.22
263. D(C 4,C 3,C 2,H 45) 69.73 0.003557 -1.35 68.38
264. D(H 47,C 3,C 2,C 1) -48.48 0.003292 -1.31 -49.78
265. D(H 46,C 3,C 2,H 45) -49.28 0.003274 -1.31 -50.59
266. D(H 48,C 4,C 3,C 2) -33.18 0.002197 -0.95 -34.14
267. D(C 5,C 4,C 3,C 2) 74.79 0.000501 -0.15 74.64
268. D(H 48,C 4,C 3,H 47) -151.47 0.002260 -1.01 -152.47
269. D(H 49,C 4,C 3,C 2) -139.04 0.007941 -3.09 -142.13
270. D(H 49,C 4,C 3,H 46) -17.14 0.007830 -3.07 -20.22
271. D(H 49,C 4,C 3,H 47) 102.67 0.008004 -3.14 99.53
272. D(C 5,C 4,C 3,H 46) -163.32 0.000390 -0.13 -163.45
273. D(C 5,C 4,C 3,H 47) -43.50 0.000564 -0.20 -43.70
274. D(H 48,C 4,C 3,H 46) 88.71 0.002086 -0.93 87.78
275. D(C 6,C 5,C 4,H 48) -103.06 -0.001489 0.59 -102.47
276. D(C 6,C 5,C 4,H 49) 8.15 -0.006155 2.46 10.61
277. D(C 6,C 5,C 4,C 3) 152.24 0.002129 -0.80 151.44
278. D(C 32,C 5,C 4,H 48) 32.90 -0.006664 2.46 35.36
279. D(C 32,C 5,C 4,H 49) 144.11 -0.011329 4.33 148.44
280. D(C 32,C 5,C 4,C 3) -71.80 -0.003046 1.07 -70.73
281. D(C 35,C 6,C 5,C 4) 63.64 -0.007116 2.63 66.27
282. D(C 35,C 6,C 5,C 32) -70.60 -0.002404 0.89 -69.71
283. D(C 7,C 6,C 5,C 4) -166.73 -0.009879 3.69 -163.05
284. D(C 7,C 6,C 5,C 32) 59.03 -0.005167 1.94 60.98
285. D(H 51,C 7,C 6,C 35) 59.96 0.000625 -0.33 59.62
286. D(H 50,C 7,C 6,C 5) 47.79 0.001920 -0.78 47.01
287. D(C 8,C 7,C 6,C 35) -60.67 0.001589 -0.66 -61.34
288. D(C 8,C 7,C 6,C 5) 167.29 0.004127 -1.58 165.71
289. D(H 51,C 7,C 6,C 5) -72.08 0.003164 -1.25 -73.33
290. D(H 50,C 7,C 6,C 35) 179.83 -0.000619 0.13 179.96
291. D(H 53,C 8,C 7,H 51) -173.10 0.000298 -0.08 -173.18
292. D(H 53,C 8,C 7,H 50) 68.94 0.001497 -0.52 68.43
293. D(H 52,C 8,C 7,H 51) 67.45 -0.000322 0.15 67.61
294. D(H 52,C 8,C 7,C 6) -170.45 -0.001221 0.48 -169.97
295. D(H 52,C 8,C 7,H 50) -50.50 0.000876 -0.29 -50.79
296. D(C 9,C 8,C 7,H 51) -53.79 -0.000035 0.05 -53.74
297. D(H 53,C 8,C 7,C 6) -51.01 -0.000601 0.26 -50.75
298. D(C 9,C 8,C 7,H 50) -171.75 0.001164 -0.39 -172.14
299. D(C 9,C 8,C 7,C 6) 68.30 -0.000934 0.38 68.68
300. D(H 55,C 9,C 8,H 53) -68.98 -0.000252 0.20 -68.78
301. D(H 55,C 9,C 8,C 7) 172.28 -0.000782 0.36 172.63
302. D(H 55,C 9,C 8,H 52) 50.74 -0.000109 0.12 50.86
303. D(H 54,C 9,C 8,H 52) -67.34 -0.000407 0.28 -67.06
304. D(H 54,C 9,C 8,H 53) 172.93 -0.000550 0.36 173.30
305. D(C 10,C 9,C 8,H 53) 61.15 -0.002070 0.83 61.97
306. D(H 54,C 9,C 8,C 7) 54.19 -0.001079 0.52 54.71
307. D(C 10,C 9,C 8,H 52) -179.13 -0.001927 0.75 -178.38
308. D(C 10,C 9,C 8,C 7) -57.60 -0.002600 0.99 -56.61
309. D(C 11,C 10,C 9,C 8) -178.46 0.001112 -0.47 -178.94
310. D(C 11,C 10,C 9,H 54) 67.25 0.000290 -0.23 67.02
311. D(C 35,C 10,C 9,H 55) 170.70 0.006489 -2.50 168.21
312. D(C 35,C 10,C 9,C 8) 40.73 0.007137 -2.74 37.99
313. D(C 11,C 10,C 9,H 55) -48.49 0.000463 -0.23 -48.72
314. D(C 35,C 10,C 9,H 54) -73.56 0.006316 -2.49 -76.05
315. D(C 37,C 11,C 10,C 35) 39.36 0.006321 -2.39 36.97
316. D(C 37,C 11,C 10,C 9) -102.00 0.011913 -4.51 -106.51
317. D(C 12,C 11,C 10,C 35) -158.01 0.000745 -0.29 -158.29
318. D(C 12,C 11,C 10,C 9) 60.63 0.006338 -2.41 58.23
319. D(H 57,C 12,C 11,C 37) 141.35 -0.002445 0.93 142.28
320. D(H 57,C 12,C 11,C 10) -20.64 0.003679 -1.43 -22.07
321. D(H 56,C 12,C 11,C 37) -105.41 -0.002890 1.10 -104.32
322. D(H 56,C 12,C 11,C 10) 92.60 0.003234 -1.26 91.34
323. D(C 13,C 12,C 11,C 37) 17.77 -0.001527 0.60 18.37
324. D(C 13,C 12,C 11,C 10) -144.22 0.004598 -1.76 -145.98
325. D(H 59,C 13,C 12,H 56) -16.33 0.001515 -0.61 -16.93
326. D(H 58,C 13,C 12,H 57) -17.29 0.001374 -0.55 -17.84
327. D(H 58,C 13,C 12,H 56) -132.58 0.001724 -0.68 -133.26
328. D(H 58,C 13,C 12,C 11) 105.19 0.000167 -0.12 105.08
329. D(H 59,C 13,C 12,C 11) -138.55 -0.000042 -0.04 -138.60
330. D(C 14,C 13,C 12,H 57) -138.88 0.002199 -0.82 -139.70
331. D(C 14,C 13,C 12,H 56) 105.83 0.002549 -0.95 104.89
332. D(H 59,C 13,C 12,H 57) 98.96 0.001165 -0.48 98.48
333. D(C 14,C 13,C 12,C 11) -16.39 0.000992 -0.38 -16.78
334. D(C 38,C 14,C 13,H 58) -113.87 0.001150 -0.38 -114.25
335. D(C 38,C 14,C 13,H 59) 131.53 0.001041 -0.35 131.18
336. D(C 15,C 14,C 13,H 58) 61.67 0.000058 0.01 61.68
337. D(C 15,C 14,C 13,H 59) -52.93 -0.000051 0.05 -52.89
338. D(C 38,C 14,C 13,C 12) 8.60 0.000200 -0.07 8.53
339. D(C 15,C 14,C 13,C 12) -175.86 -0.000891 0.33 -175.54
340. D(H 60,C 15,C 14,C 38) 177.52 -0.000478 0.17 177.70
341. D(H 60,C 15,C 14,C 13) 1.83 0.000569 -0.20 1.62
342. D(C 16,C 15,C 14,C 38) -2.02 0.000117 -0.03 -2.06
343. D(C 16,C 15,C 14,C 13) -177.72 0.001164 -0.41 -178.13
344. D(H 61,C 16,C 15,C 14) -177.60 -0.000197 0.05 -177.55
345. D(C 17,C 16,C 15,H 60) -176.25 0.001142 -0.41 -176.65
346. D(C 17,C 16,C 15,C 14) 3.29 0.000545 -0.20 3.10
347. D(H 61,C 16,C 15,H 60) 2.86 0.000400 -0.16 2.70
348. D(C 39,C 17,C 16,H 61) -178.71 0.000227 -0.07 -178.78
349. D(C 39,C 17,C 16,C 15) 0.40 -0.000516 0.17 0.57
350. D(C 18,C 17,C 16,H 61) 3.25 -0.000019 -0.01 3.25
351. D(C 18,C 17,C 16,C 15) -177.64 -0.000762 0.24 -177.40
352. D(H 63,C 18,C 17,C 39) 136.13 0.000902 -0.37 135.76
353. D(H 62,C 18,C 17,C 39) -110.20 0.000706 -0.30 -110.50
354. D(H 62,C 18,C 17,C 16) 67.78 0.000967 -0.38 67.40
355. D(H 63,C 18,C 17,C 16) -45.90 0.001163 -0.44 -46.34
356. D(C 19,C 18,C 17,C 39) 10.75 0.000755 -0.29 10.46
357. D(C 19,C 18,C 17,C 16) -171.27 0.001017 -0.37 -171.64
358. D(H 65,C 19,C 18,H 63) 118.42 -0.000512 0.19 118.61
359. D(H 65,C 19,C 18,C 17) -117.07 -0.000304 0.10 -116.97
360. D(H 64,C 19,C 18,H 63) 2.86 -0.000049 0.03 2.89
361. D(H 64,C 19,C 18,H 62) -112.78 0.000255 -0.07 -112.85
362. D(H 64,C 19,C 18,C 17) 127.38 0.000159 -0.06 127.32
363. D(C 20,C 19,C 18,H 63) -121.60 -0.000530 0.21 -121.39
364. D(H 65,C 19,C 18,H 62) 2.78 -0.000209 0.09 2.87
365. D(C 20,C 19,C 18,H 62) 122.76 -0.000227 0.11 122.87
366. D(C 20,C 19,C 18,C 17) 2.91 -0.000322 0.12 3.03
367. D(C 40,C 20,C 19,H 65) 106.35 -0.000728 0.29 106.64
368. D(C 40,C 20,C 19,H 64) -139.59 -0.000494 0.22 -139.37
369. D(C 40,C 20,C 19,C 18) -14.40 -0.000338 0.14 -14.26
370. D(C 21,C 20,C 19,H 65) -71.70 -0.001460 0.54 -71.16
371. D(C 21,C 20,C 19,H 64) 42.36 -0.001227 0.47 42.83
372. D(C 21,C 20,C 19,C 18) 167.55 -0.001070 0.39 167.94
373. D(C 22,C 21,C 20,C 19) 177.38 0.001827 -0.66 176.72
374. D(H 66,C 21,C 20,C 40) -179.66 -0.000229 0.05 -179.61
375. D(H 66,C 21,C 20,C 19) -1.59 0.000488 -0.20 -1.79
376. D(C 22,C 21,C 20,C 40) -0.69 0.001110 -0.42 -1.10
377. D(C 42,C 22,C 21,H 66) 174.32 -0.000755 0.32 174.64
378. D(C 42,C 22,C 21,C 20) -4.66 -0.002072 0.77 -3.89
379. D(C 23,C 22,C 21,H 66) -3.96 -0.001457 0.57 -3.39
380. D(C 23,C 22,C 21,C 20) 177.06 -0.002774 1.03 178.09
381. D(H 67,C 23,C 22,C 42) -176.77 0.000097 -0.07 -176.84
382. D(H 67,C 23,C 22,C 21) 1.45 0.000816 -0.33 1.12
383. D(C 24,C 23,C 22,C 42) 0.97 0.001552 -0.59 0.38
384. D(C 24,C 23,C 22,C 21) 179.20 0.002271 -0.85 178.34
385. D(C 29,C 24,C 23,H 67) 174.68 -0.001127 0.44 175.13
386. D(C 29,C 24,C 23,C 22) -3.05 -0.002590 0.97 -2.09
387. D(C 25,C 24,C 23,H 67) -3.74 -0.001749 0.69 -3.05
388. D(C 25,C 24,C 23,C 22) 178.53 -0.003212 1.21 179.74
389. D(H 68,C 25,C 24,C 29) -179.16 0.001036 -0.41 -179.58
390. D(H 68,C 25,C 24,C 23) -0.74 0.001658 -0.66 -1.39
391. D(C 26,C 25,C 24,C 29) -3.35 0.001262 -0.49 -3.84
392. D(C 26,C 25,C 24,C 23) 175.08 0.001883 -0.74 174.34
393. D(H 69,C 26,C 25,H 68) -4.43 -0.001155 0.46 -3.96
394. D(H 69,C 26,C 25,C 24) 179.81 -0.001420 0.56 180.37
395. D(C 27,C 26,C 25,H 68) 173.42 -0.001946 0.72 174.14
396. D(C 27,C 26,C 25,C 24) -2.34 -0.002212 0.81 -1.53
397. D(C 28,C 27,C 26,H 69) -175.12 0.000298 -0.12 -175.24
398. D(C 28,C 27,C 26,C 25) 7.03 0.001100 -0.38 6.65
399. D(C 0,C 27,C 26,H 69) 15.73 0.000326 -0.14 15.58
400. D(C 0,C 27,C 26,C 25) -162.12 0.001127 -0.40 -162.53
401. D(C 28,C 27,C 0,H 43) 165.28 -0.000846 0.27 165.55
402. D(C 28,C 27,C 0,C 1) -22.71 -0.001036 0.34 -22.38
403. D(C 26,C 27,C 0,H 43) -25.35 -0.000852 0.30 -25.05
404. D(C 26,C 27,C 0,C 1) 146.65 -0.001041 0.36 147.01
405. D(C 33,C 28,C 27,C 26) 176.33 -0.000589 0.23 176.56
406. D(C 33,C 28,C 27,C 0) -13.24 -0.000305 0.16 -13.09
407. D(C 29,C 28,C 27,C 26) -6.34 0.000827 -0.34 -6.67
408. D(C 29,C 28,C 27,C 0) 164.10 0.001112 -0.41 163.69
409. D(C 30,C 29,C 28,C 33) 0.78 -0.001601 0.57 1.35
410. D(C 30,C 29,C 28,C 27) -176.41 -0.003084 1.17 -175.24
411. D(C 24,C 29,C 28,C 33) 177.93 -0.000207 0.03 177.97
412. D(C 24,C 29,C 28,C 27) 0.74 -0.001690 0.63 1.37
413. D(C 30,C 29,C 24,C 25) -178.73 0.002029 -0.75 -179.48
414. D(C 30,C 29,C 24,C 23) 2.74 0.001428 -0.52 2.22
415. D(C 28,C 29,C 24,C 25) 4.10 0.000631 -0.21 3.89
416. D(C 28,C 29,C 24,C 23) -174.43 0.000030 0.02 -174.41
417. D(C 42,C 30,C 29,C 28) 176.73 0.002208 -0.87 175.86
418. D(C 42,C 30,C 29,C 24) -0.34 0.000772 -0.31 -0.65
419. D(C 31,C 30,C 29,C 28) -4.78 -0.000169 0.03 -4.74
420. D(C 31,C 30,C 29,C 24) 178.15 -0.001604 0.59 178.74
421. D(C 34,C 31,C 30,C 42) 2.50 0.000976 -0.37 2.13
422. D(C 34,C 31,C 30,C 29) -175.99 0.003329 -1.25 -177.24
423. D(C 32,C 31,C 30,C 42) 175.62 -0.001261 0.53 176.14
424. D(C 32,C 31,C 30,C 29) -2.88 0.001092 -0.36 -3.23
425. D(C 33,C 32,C 31,C 34) -171.76 -0.002234 0.87 -170.89
426. D(C 33,C 32,C 31,C 30) 15.26 -0.000046 0.00 15.26
427. D(C 5,C 32,C 31,C 34) -19.42 -0.000808 0.26 -19.15
428. D(C 5,C 32,C 31,C 30) 167.61 0.001380 -0.61 167.00
429. D(C 33,C 32,C 5,C 6) -148.69 0.004273 -1.46 -150.16
430. D(C 33,C 32,C 5,C 4) 59.62 0.003370 -1.18 58.44
431. D(C 31,C 32,C 5,C 6) 57.41 0.002261 -0.72 56.70
432. D(C 31,C 32,C 5,C 4) -94.27 0.001358 -0.43 -94.71
433. D(H 70,C 33,C 32,C 5) 70.85 -0.001981 0.78 71.64
434. D(C 28,C 33,C 32,C 31) -18.39 -0.001570 0.55 -17.83
435. D(C 28,C 33,C 32,C 5) -168.09 -0.003813 1.43 -166.66
436. D(C 2,C 33,C 32,C 5) -43.58 -0.001328 0.53 -43.05
437. D(H 70,C 33,C 28,C 29) 129.27 -0.000592 0.18 129.45
438. D(H 70,C 33,C 28,C 27) -53.30 0.000798 -0.36 -53.66
439. D(C 32,C 33,C 28,C 29) 9.76 0.002198 -0.78 8.98
440. D(C 32,C 33,C 28,C 27) -172.81 0.003588 -1.32 -174.14
441. D(C 2,C 33,C 28,C 29) -118.03 0.000088 -0.01 -118.04
442. D(C 2,C 33,C 28,C 27) 59.40 0.001478 -0.55 58.85
443. D(H 70,C 33,C 2,H 45) 162.78 0.000206 -0.05 162.73
444. D(H 70,C 33,C 2,C 3) -78.82 -0.000326 0.10 -78.72
445. D(H 70,C 33,C 2,C 1) 51.01 0.000865 -0.28 50.72
446. D(C 32,C 33,C 2,H 45) -80.97 -0.001437 0.55 -80.42
447. D(C 32,C 33,C 2,C 3) 37.44 -0.001969 0.70 38.14
448. D(C 2,C 33,C 32,C 31) 106.12 0.000914 -0.35 105.77
449. D(C 32,C 33,C 2,C 1) 167.26 -0.000778 0.32 167.58
450. D(C 28,C 33,C 2,H 45) 46.23 -0.000288 0.08 46.31
451. D(C 28,C 33,C 2,C 3) 164.63 -0.000820 0.23 164.86
452. D(H 70,C 33,C 32,C 31) -139.45 0.000261 -0.09 -139.54
453. D(C 28,C 33,C 2,C 1) -65.55 0.000371 -0.15 -65.69
454. D(C 36,C 34,C 31,C 32) -171.94 0.001923 -0.74 -172.68
455. D(C 36,C 34,C 31,C 30) 0.90 -0.000406 0.18 1.08
456. D(C 35,C 34,C 31,C 32) -9.55 -0.001361 0.46 -9.09
457. D(C 35,C 34,C 31,C 30) 163.28 -0.003690 1.39 164.67
458. D(C 10,C 35,C 34,C 31) -144.12 0.004991 -1.76 -145.88
459. D(C 6,C 35,C 34,C 36) 163.03 -0.002563 1.01 164.04
460. D(C 6,C 35,C 34,C 31) 0.64 0.000835 -0.22 0.42
461. D(C 34,C 35,C 10,C 11) -40.63 -0.005103 1.90 -38.74
462. D(C 34,C 35,C 10,C 9) 103.32 -0.010604 4.06 107.38
463. D(C 6,C 35,C 10,C 11) 178.58 -0.000980 0.34 178.92
464. D(C 6,C 35,C 10,C 9) -37.47 -0.006480 2.51 -34.97
465. D(C 34,C 35,C 6,C 7) -95.67 0.005289 -2.00 -97.67
466. D(C 34,C 35,C 6,C 5) 39.28 0.002653 -0.93 38.36
467. D(C 10,C 35,C 6,C 7) 48.01 0.001124 -0.44 47.57
468. D(C 10,C 35,C 34,C 36) 18.27 0.001593 -0.53 17.73
469. D(C 10,C 35,C 6,C 5) -177.04 -0.001512 0.63 -176.41
470. D(C 41,C 36,C 34,C 35) -166.95 0.002977 -1.13 -168.08
471. D(C 41,C 36,C 34,C 31) -4.24 -0.000356 0.09 -4.15
472. D(C 37,C 36,C 34,C 35) 6.88 0.001226 -0.46 6.42
473. D(C 37,C 36,C 34,C 31) 169.58 -0.002107 0.76 170.34
474. D(C 38,C 37,C 36,C 34) -175.98 0.001353 -0.54 -176.52
475. D(C 11,C 37,C 36,C 41) 165.63 -0.001854 0.65 166.28
476. D(C 11,C 37,C 36,C 34) -8.21 -0.000078 -0.03 -8.24
477. D(C 38,C 37,C 11,C 12) -9.72 0.000865 -0.35 -10.07
478. D(C 38,C 37,C 11,C 10) 151.97 -0.005294 2.01 153.98
479. D(C 36,C 37,C 11,C 12) -177.33 0.002336 -0.87 -178.20
480. D(C 38,C 37,C 36,C 41) -2.14 -0.000422 0.15 -1.99
481. D(C 36,C 37,C 11,C 10) -15.64 -0.003823 1.49 -14.15
482. D(C 39,C 38,C 37,C 36) -4.78 -0.000111 0.05 -4.73
483. D(C 39,C 38,C 37,C 11) -172.41 0.001324 -0.46 -172.87
484. D(C 14,C 38,C 37,C 36) 168.16 -0.001121 0.41 168.56
485. D(C 14,C 38,C 37,C 11) 0.53 0.000313 -0.11 0.42
486. D(C 39,C 38,C 14,C 15) -2.83 -0.000790 0.28 -2.55
487. D(C 39,C 38,C 14,C 13) 172.61 -0.001907 0.69 173.30
488. D(C 37,C 38,C 14,C 15) -175.78 0.000236 -0.08 -175.86
489. D(C 37,C 38,C 14,C 13) -0.34 -0.000881 0.32 -0.01
490. D(C 40,C 39,C 38,C 14) -167.47 0.001424 -0.51 -167.97
491. D(C 17,C 39,C 38,C 37) 179.46 -0.000221 0.06 179.52
492. D(C 17,C 39,C 38,C 14) 6.44 0.000800 -0.30 6.14
493. D(C 40,C 39,C 17,C 18) -13.37 -0.000485 0.20 -13.17
494. D(C 40,C 39,C 17,C 16) 168.69 -0.000752 0.27 168.97
495. D(C 38,C 39,C 17,C 18) 172.72 0.000119 -0.01 172.71
496. D(C 40,C 39,C 38,C 37) 5.55 0.000404 -0.15 5.41
497. D(C 38,C 39,C 17,C 16) -5.22 -0.000148 0.07 -5.15
498. D(C 41,C 40,C 20,C 21) 5.33 0.000706 -0.26 5.07
499. D(C 41,C 40,C 20,C 19) -172.66 -0.000040 -0.01 -172.67
500. D(C 39,C 40,C 20,C 21) -169.24 0.001409 -0.51 -169.76
501. D(C 39,C 40,C 20,C 19) 12.76 0.000663 -0.26 12.50
502. D(C 41,C 40,C 39,C 38) 0.71 -0.000150 0.04 0.75
503. D(C 41,C 40,C 39,C 17) -173.16 0.000487 -0.17 -173.34
504. D(C 20,C 40,C 39,C 38) 175.25 -0.000864 0.30 175.54
505. D(C 20,C 40,C 39,C 17) 1.38 -0.000227 0.08 1.46
506. D(C 42,C 41,C 40,C 39) 170.22 -0.002089 0.78 171.00
507. D(C 42,C 41,C 40,C 20) -4.40 -0.001407 0.53 -3.87
508. D(C 36,C 41,C 40,C 39) -7.70 -0.000375 0.15 -7.55
509. D(C 36,C 41,C 40,C 20) 177.68 0.000307 -0.10 177.58
510. D(C 42,C 41,C 36,C 37) -169.45 0.002410 -0.88 -170.33
511. D(C 42,C 41,C 36,C 34) 4.28 0.000604 -0.19 4.09
512. D(C 40,C 41,C 36,C 37) 8.46 0.000674 -0.25 8.21
513. D(C 40,C 41,C 36,C 34) -177.81 -0.001133 0.45 -177.37
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000018 -0.01 -0.79
515. D(C 22,C 42,C 41,C 40) -1.02 0.000381 -0.15 -1.17
516. D(C 22,C 42,C 41,C 36) 176.90 -0.001346 0.49 177.38
517. D(C 41,C 42,C 30,C 31) -2.55 -0.000754 0.28 -2.27
518. D(C 41,C 42,C 30,C 29) 175.93 -0.003129 1.18 177.12
519. D(C 22,C 42,C 30,C 31) 179.73 0.000531 -0.20 179.53
520. D(C 22,C 42,C 30,C 29) -1.79 -0.001843 0.70 -1.08
521. D(C 41,C 42,C 22,C 23) -176.22 0.002022 -0.74 -176.96
522. D(C 41,C 42,C 22,C 21) 5.47 0.001322 -0.49 4.98
523. D(C 30,C 42,C 22,C 23) 1.50 0.000722 -0.26 1.25
524. D(C 30,C 42,C 41,C 40) -178.70 0.001709 -0.64 -179.34
525. D(C 30,C 42,C 22,C 21) -176.80 0.000022 -0.01 -176.81
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.997713 -2.688388 3.987236
C 5.789136 -1.494135 3.411247
C 6.941972 -0.531553 3.191413
C 6.903992 0.542559 2.085749
C 8.322906 1.189352 2.001190
C 9.182529 0.174023 1.323654
C 10.315145 0.156194 0.516651
C 10.655816 -1.094412 -0.278667
C 11.712482 -0.640934 -1.299451
C 12.994583 -0.302627 -0.553884
C 12.761446 0.745557 0.504836
C 13.817081 1.234809 1.311337
C 14.984905 1.863825 0.605845
C 16.356195 1.661366 1.251059
C 16.332984 1.211423 2.684475
C 17.545809 1.106512 3.337874
C 17.611407 0.661928 4.647261
C 16.471712 0.252303 5.310608
C 16.610797 -0.160453 6.747644
C 15.375680 -0.794537 7.395589
C 14.184830 -0.997988 6.502480
C 13.167393 -1.778678 6.965916
C 11.972581 -1.977933 6.231640
C 10.952001 -2.807138 6.690240
C 9.763838 -2.968616 5.972160
C 8.691895 -3.802312 6.384293
C 7.500277 -3.846723 5.711757
C 7.290280 -3.024119 4.585729
C 8.364575 -2.295310 4.117908
C 9.601332 -2.223443 4.771766
C 10.633910 -1.379711 4.294660
C 10.456233 -0.655498 3.061227
C 9.305593 -0.864582 2.352379
C 8.109086 -1.512656 2.889681
C 11.550727 0.169092 2.539827
C 11.534853 0.626093 1.195353
C 12.763887 0.213591 3.252235
C 13.889789 0.838440 2.650356
C 15.157355 0.822338 3.340810
C 15.237118 0.276493 4.644764
C 14.089343 -0.363708 5.232590
C 12.898960 -0.460284 4.508552
C 11.825990 -1.258801 5.008960
H 5.173887 -3.373380 4.133687
H 4.784463 -1.142370 3.226057
H 7.056812 -0.000200 4.149728
H 6.185078 1.335452 2.295095
H 6.615872 0.047846 1.155800
H 8.633337 1.156491 3.062617
H 8.394679 2.259384 1.814329
H 9.773150 -1.474964 -0.797749
H 11.041198 -1.908767 0.345482
H 11.900245 -1.421075 -2.039773
H 11.338336 0.245150 -1.815232
H 13.259627 -1.186278 0.040746
H 13.835564 -0.093188 -1.215898
H 14.778044 2.937242 0.525249
H 14.999062 1.489392 -0.420135
H 16.925941 0.922780 0.677022
H 16.922657 2.595276 1.201673
H 18.454578 1.372068 2.815994
H 18.565583 0.624594 5.153986
H 16.869203 0.746238 7.306144
H 17.472941 -0.826392 6.838684
H 15.637302 -1.751687 7.852577
H 15.045922 -0.146044 8.215206
H 13.253796 -2.248461 7.936511
H 11.066777 -3.300990 7.645272
H 8.809013 -4.364929 7.299959
H 6.705146 -4.490945 6.060658
H 7.704342 -2.173116 2.102758
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.334035 -5.080317 7.534785
1 C 6.0000 0 12.011 10.939881 -2.823506 6.446322
2 C 6.0000 0 12.011 13.118425 -1.004489 6.030896
3 C 6.0000 0 12.011 13.046654 1.025287 3.941495
4 C 6.0000 0 12.011 15.728013 2.247550 3.781702
5 C 6.0000 0 12.011 17.352466 0.328856 2.501344
6 C 6.0000 0 12.011 19.492799 0.295165 0.976329
7 C 6.0000 0 12.011 20.136573 -2.068139 -0.526604
8 C 6.0000 0 12.011 22.133383 -1.211190 -2.455606
9 C 6.0000 0 12.011 24.556203 -0.571881 -1.046689
10 C 6.0000 0 12.011 24.115638 1.408899 0.954001
11 C 6.0000 0 12.011 26.110500 2.333451 2.478069
12 C 6.0000 0 12.011 28.317366 3.522118 1.144881
13 C 6.0000 0 12.011 30.908729 3.139527 2.364159
14 C 6.0000 0 12.011 30.864866 2.289259 5.072922
15 C 6.0000 0 12.011 33.156775 2.091005 6.307668
16 C 6.0000 0 12.011 33.280736 1.250864 8.782050
17 C 6.0000 0 12.011 31.127024 0.476783 10.035595
18 C 6.0000 0 12.011 31.389858 -0.303211 12.751199
19 C 6.0000 0 12.011 29.055825 -1.501457 13.975639
20 C 6.0000 0 12.011 26.805444 -1.885924 12.287907
21 C 6.0000 0 12.011 24.882767 -3.361214 13.163673
22 C 6.0000 0 12.011 22.624898 -3.737751 11.776093
23 C 6.0000 0 12.011 20.696283 -5.304722 12.642722
24 C 6.0000 0 12.011 18.450981 -5.609870 11.285748
25 C 6.0000 0 12.011 16.425301 -7.185328 12.064565
26 C 6.0000 0 12.011 14.173470 -7.269253 10.793656
27 C 6.0000 0 12.011 13.776633 -5.714757 8.665772
28 C 6.0000 0 12.011 15.806756 -4.337507 7.781718
29 C 6.0000 0 12.011 18.143888 -4.201698 9.017331
30 C 6.0000 0 12.011 20.095178 -2.607277 8.115731
31 C 6.0000 0 12.011 19.759416 -1.238711 5.784881
32 C 6.0000 0 12.011 17.585023 -1.633824 4.445352
33 C 6.0000 0 12.011 15.323953 -2.858505 5.460705
34 C 6.0000 0 12.011 21.827710 0.319537 4.799577
35 C 6.0000 0 12.011 21.797713 1.183144 2.258890
36 C 6.0000 0 12.011 24.120250 0.403628 6.145833
37 C 6.0000 0 12.011 26.247897 1.584421 5.008447
38 C 6.0000 0 12.011 28.643249 1.553994 6.313215
39 C 6.0000 0 12.011 28.793980 0.522496 8.777331
40 C 6.0000 0 12.011 26.625000 -0.687309 9.888163
41 C 6.0000 0 12.011 24.375502 -0.869811 8.519929
42 C 6.0000 0 12.011 22.347882 -2.378790 9.465564
43 H 1.0000 0 1.008 9.777230 -6.374765 7.811537
44 H 1.0000 0 1.008 9.041324 -2.158766 6.096365
45 H 1.0000 0 1.008 13.335443 -0.000378 7.841850
46 H 1.0000 0 1.008 11.688103 2.523638 4.337101
47 H 1.0000 0 1.008 12.502187 0.090415 2.184145
48 H 1.0000 0 1.008 16.314642 2.185451 5.787508
49 H 1.0000 0 1.008 15.863644 4.269616 3.428584
50 H 1.0000 0 1.008 18.468577 -2.787279 -1.507527
51 H 1.0000 0 1.008 20.864840 -3.607046 0.652865
52 H 1.0000 0 1.008 22.488205 -2.685442 -3.854613
53 H 1.0000 0 1.008 21.426349 0.463266 -3.430291
54 H 1.0000 0 1.008 25.057064 -2.241741 0.076999
55 H 1.0000 0 1.008 26.145427 -0.176100 -2.297713
56 H 1.0000 0 1.008 27.926455 5.550583 0.992577
57 H 1.0000 0 1.008 28.344119 2.814542 -0.793940
58 H 1.0000 0 1.008 31.985394 1.743801 1.279387
59 H 1.0000 0 1.008 31.979188 4.904361 2.270833
60 H 1.0000 0 1.008 34.874099 2.592832 5.321457
61 H 1.0000 0 1.008 35.083867 1.180312 9.739621
62 H 1.0000 0 1.008 31.878173 1.410186 13.806612
63 H 1.0000 0 1.008 33.019073 -1.561654 12.923240
64 H 1.0000 0 1.008 29.550217 -3.310208 14.839221
65 H 1.0000 0 1.008 28.432673 -0.275982 15.524489
66 H 1.0000 0 1.008 25.046045 -4.248975 14.997832
67 H 1.0000 0 1.008 20.913177 -6.237966 14.447471
68 H 1.0000 0 1.008 16.646621 -8.248520 13.794924
69 H 1.0000 0 1.008 12.670889 -8.486656 11.452984
70 H 1.0000 0 1.008 14.559097 -4.106593 3.973636
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:17.713
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.89052833333522
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2188192 -0.108219E+03 0.172E-01 0.53 0.0 T
2 -108.2181442 0.675031E-03 0.146E-01 0.52 1.0 T
3 -108.2159233 0.222089E-02 0.225E-01 0.54 1.0 T
4 -108.2184951 -0.257173E-02 0.616E-02 0.54 1.0 T
5 -108.2188957 -0.400628E-03 0.105E-02 0.53 1.1 T
6 -108.2189050 -0.935082E-05 0.415E-03 0.53 2.9 T
7 -108.2189058 -0.756651E-06 0.193E-03 0.53 6.1 T
8 -108.2189059 -0.103706E-06 0.583E-04 0.53 20.4 T
9 -108.2189059 -0.132707E-07 0.190E-04 0.53 62.4 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6563926 -17.8614
... ... ... ...
94 2.0000 -0.3856017 -10.4928
95 2.0000 -0.3827717 -10.4157
96 2.0000 -0.3660854 -9.9617
97 2.0000 -0.3605748 -9.8117
98 2.0000 -0.3524979 -9.5920
99 2.0000 -0.3315875 -9.0230
100 1.9999 -0.3089981 -8.4083 (HOMO)
101 0.0001 -0.2895720 -7.8797 (LUMO)
102 -0.2731228 -7.4320
103 -0.2499779 -6.8022
104 -0.2369917 -6.4489
105 -0.2363480 -6.4314
... ... ...
200 0.7449249 20.2704
-------------------------------------------------------------
HL-Gap 0.0194261 Eh 0.5286 eV
Fermi-level -0.2992850 Eh -8.1440 eV
SCC (total) 0 d, 0 h, 0 min, 0.162 sec
SCC setup ... 0 min, 0.001 sec ( 0.381%)
Dispersion ... 0 min, 0.002 sec ( 1.051%)
classical contributions ... 0 min, 0.000 sec ( 0.222%)
integral evaluation ... 0 min, 0.023 sec ( 14.278%)
iterations ... 0 min, 0.060 sec ( 36.851%)
molecular gradient ... 0 min, 0.075 sec ( 46.499%)
printout ... 0 min, 0.001 sec ( 0.690%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.329472158936 Eh ::
:: gradient norm 0.060843395006 Eh/a0 ::
:: HOMO-LUMO gap 0.528610626924 eV ::
::.................................................::
:: SCC energy -108.218905910245 Eh ::
:: -> isotropic ES 0.006131947584 Eh ::
:: -> anisotropic ES 0.012298526682 Eh ::
:: -> anisotropic XC 0.048141157223 Eh ::
:: -> dispersion -0.114655014869 Eh ::
:: repulsion energy 1.888392303177 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000002 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.329472158936 Eh |
| GRADIENT NORM 0.060843395006 Eh/α |
| HOMO-LUMO GAP 0.528610626924 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:17.905
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.193 sec
* cpu-time: 0 d, 0 h, 0 min, 0.192 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.163 sec
* cpu-time: 0 d, 0 h, 0 min, 0.162 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.329472158940
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.329472159 Eh
Current gradient norm .... 0.060843395 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 .... 0.772715305
Lowest eigenvalues of augmented Hessian:
-0.032836102 0.007885328 0.009714140 0.012009350 0.012456151
Length of the computed step .... 0.821457463
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.032836
iter: 1 x= -0.053752 g= 27.959832 f(x)= 0.584792
iter: 2 x= -0.078997 g= 9.470422 f(x)= 0.239087
iter: 3 x= -0.102370 g= 3.732004 f(x)= 0.087228
iter: 4 x= -0.114915 g= 1.926991 f(x)= 0.024173
iter: 5 x= -0.117278 g= 1.424251 f(x)= 0.003365
iter: 6 x= -0.117343 g= 1.349833 f(x)= 0.000089
iter: 7 x= -0.117343 g= 1.347833 f(x)= 0.000000
iter: 8 x= -0.117343 g= 1.347831 f(x)= 0.000000
iter: 9 x= -0.117343 g= 1.347831 f(x)= -0.000000
The output lambda is .... -0.117343 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0690207411 RMS(Int)= 0.4739521344
Iter 1: RMS(Cart)= 0.0019554134 RMS(Int)= 0.0006992714
Iter 2: RMS(Cart)= 0.0001073970 RMS(Int)= 0.0000347303
Iter 3: RMS(Cart)= 0.0000073843 RMS(Int)= 0.0000030733
Iter 4: RMS(Cart)= 0.0000005193 RMS(Int)= 0.0000002008
Iter 5: RMS(Cart)= 0.0000000384 RMS(Int)= 0.0000000162
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0128251750 0.0000050000 NO
RMS gradient 0.0017559178 0.0001000000 NO
MAX gradient 0.0110397032 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0821048234 0.0040000000 NO
........................................................
Max(Bonds) 0.0053 Max(Angles) 1.63
Max(Dihed) 4.70 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) 1.3422 0.000097 -0.0007 1.3415
2. B(C 2,C 1) 1.5179 0.000215 -0.0009 1.5169
3. B(C 3,C 2) 1.5420 0.000800 -0.0029 1.5390
4. B(C 4,C 3) 1.5617 0.000615 -0.0024 1.5593
5. B(C 5,C 4) 1.4930 -0.000440 0.0018 1.4947
6. B(C 6,C 5) 1.3908 -0.000322 0.0002 1.3911
7. B(C 7,C 6) 1.5207 0.000207 -0.0012 1.5195
8. B(C 8,C 7) 1.5376 -0.000086 0.0003 1.5379
9. B(C 9,C 8) 1.5212 0.000005 0.0001 1.5213
10. B(C 10,C 9) 1.5080 -0.000240 0.0012 1.5092
11. B(C 11,C 10) 1.4157 0.000824 -0.0038 1.4119
12. B(C 12,C 11) 1.5024 -0.000042 0.0006 1.5030
13. B(C 13,C 12) 1.5290 0.000101 -0.0006 1.5284
14. B(C 14,C 13) 1.5026 0.000017 -0.0000 1.5025
15. B(C 15,C 14) 1.3816 -0.000025 0.0000 1.3817
16. B(C 16,C 15) 1.3844 0.000055 -0.0003 1.3841
17. B(C 17,C 16) 1.3808 -0.000010 0.0003 1.3811
18. B(C 18,C 17) 1.5016 -0.000042 0.0000 1.5016
19. B(C 19,C 18) 1.5321 0.000096 -0.0004 1.5318
20. B(C 20,C 19) 1.5024 -0.000037 0.0003 1.5027
21. B(C 21,C 20) 1.3636 0.000115 -0.0002 1.3634
22. B(C 22,C 21) 1.4165 0.000148 -0.0001 1.4164
23. B(C 23,C 22) 1.3927 0.000004 0.0001 1.3927
24. B(C 24,C 23) 1.3977 0.000160 -0.0003 1.3973
25. B(C 25,C 24) 1.4191 0.000010 0.0001 1.4193
26. B(C 26,C 25) 1.3690 0.000250 -0.0007 1.3684
27. B(C 27,C 26) 1.4102 -0.000479 0.0001 1.4103
28. B(C 27,C 0) 1.4634 0.000195 -0.0006 1.4629
29. B(C 28,C 27) 1.3799 0.000118 0.0000 1.3799
30. B(C 29,C 28) 1.4008 0.000005 0.0006 1.4014
31. B(C 29,C 24) 1.4222 -0.000497 -0.0001 1.4221
32. B(C 30,C 29) 1.4162 -0.000084 0.0003 1.4165
33. B(C 31,C 30) 1.4413 -0.000108 -0.0001 1.4412
34. B(C 32,C 31) 1.3675 -0.000731 0.0017 1.3692
35. B(C 32,C 5) 1.4670 0.002122 -0.0053 1.4617
36. B(C 33,C 32) 1.4630 -0.000566 0.0014 1.4644
37. B(C 33,C 28) 1.4786 -0.000565 0.0015 1.4801
38. B(C 33,C 2) 1.5543 -0.000095 0.0004 1.5547
39. B(C 34,C 31) 1.4662 -0.000445 0.0016 1.4678
40. B(C 35,C 34) 1.4201 -0.000260 -0.0002 1.4199
41. B(C 35,C 10) 1.4127 0.001024 -0.0028 1.4098
42. B(C 35,C 6) 1.4728 0.001180 -0.0032 1.4695
43. B(C 36,C 34) 1.4076 0.000278 -0.0012 1.4064
44. B(C 37,C 36) 1.4214 0.000098 -0.0001 1.4212
45. B(C 37,C 11) 1.3983 -0.000162 0.0002 1.3986
46. B(C 38,C 37) 1.4435 0.000009 -0.0002 1.4433
47. B(C 38,C 14) 1.4015 0.000063 -0.0001 1.4015
48. B(C 39,C 38) 1.4158 -0.000070 -0.0001 1.4158
49. B(C 39,C 17) 1.4029 0.000081 -0.0003 1.4026
50. B(C 40,C 39) 1.4397 -0.000040 0.0004 1.4402
51. B(C 40,C 20) 1.4227 -0.000145 -0.0001 1.4226
52. B(C 41,C 40) 1.3966 0.000028 -0.0003 1.3963
53. B(C 41,C 36) 1.4320 -0.000312 0.0003 1.4323
54. B(C 42,C 41) 1.4280 0.000072 0.0000 1.4281
55. B(C 42,C 30) 1.3950 -0.000180 0.0007 1.3957
56. B(C 42,C 22) 1.4260 -0.000347 -0.0004 1.4257
57. B(H 43,C 0) 1.0814 0.000060 -0.0001 1.0812
58. B(H 44,C 1) 1.0805 0.000041 -0.0001 1.0804
59. B(H 45,C 2) 1.1018 0.000046 -0.0001 1.1016
60. B(H 46,C 3) 1.0906 -0.000071 0.0003 1.0908
61. B(H 47,C 3) 1.0920 0.000001 0.0000 1.0921
62. B(H 48,C 4) 1.1064 0.000423 -0.0014 1.1050
63. B(H 49,C 4) 1.0886 0.000088 -0.0004 1.0882
64. B(H 50,C 7) 1.0924 0.000038 -0.0001 1.0923
65. B(H 51,C 7) 1.0960 0.000126 -0.0003 1.0957
66. B(H 52,C 8) 1.0918 -0.000027 0.0001 1.0919
67. B(H 53,C 8) 1.0914 -0.000063 0.0002 1.0916
68. B(H 54,C 9) 1.0976 -0.000068 0.0002 1.0978
69. B(H 55,C 9) 1.0906 0.000074 -0.0003 1.0903
70. B(H 56,C 12) 1.0961 -0.000057 0.0002 1.0963
71. B(H 57,C 12) 1.0923 0.000179 -0.0006 1.0916
72. B(H 58,C 13) 1.0953 0.000028 -0.0001 1.0952
73. B(H 59,C 13) 1.0934 -0.000047 0.0002 1.0936
74. B(H 60,C 15) 1.0811 -0.000009 0.0001 1.0811
75. B(H 61,C 16) 1.0810 -0.000000 0.0000 1.0810
76. B(H 62,C 18) 1.0958 0.000026 -0.0001 1.0957
77. B(H 63,C 18) 1.0932 -0.000005 0.0000 1.0932
78. B(H 64,C 19) 1.0924 -0.000031 0.0001 1.0925
79. B(H 65,C 19) 1.0959 0.000042 -0.0001 1.0958
80. B(H 66,C 21) 1.0818 -0.000023 -0.0000 1.0818
81. B(H 67,C 23) 1.0813 -0.000012 -0.0001 1.0811
82. B(H 68,C 25) 1.0811 -0.000001 -0.0001 1.0810
83. B(H 69,C 26) 1.0812 0.000026 -0.0001 1.0811
84. B(H 70,C 33) 1.1042 0.000188 -0.0006 1.1036
85. A(C 1,C 0,C 27) 121.12 0.000527 -0.18 120.94
86. A(C 27,C 0,H 43) 118.18 -0.000040 0.02 118.20
87. A(C 1,C 0,H 43) 120.22 -0.000508 0.17 120.39
88. A(C 0,C 1,C 2) 120.56 0.000445 -0.18 120.38
89. A(C 0,C 1,H 44) 120.51 -0.000427 0.16 120.68
90. A(C 2,C 1,H 44) 118.36 0.000066 -0.01 118.34
91. A(C 33,C 2,H 45) 113.27 0.000700 -0.36 112.90
92. A(C 3,C 2,C 33) 108.60 0.000010 0.07 108.67
93. A(C 1,C 2,H 45) 105.01 -0.000291 0.14 105.16
94. A(C 1,C 2,C 33) 101.43 -0.000991 0.39 101.82
95. A(C 1,C 2,C 3) 121.80 0.001292 -0.50 121.30
96. A(C 3,C 2,H 45) 106.88 -0.000620 0.20 107.08
97. A(C 2,C 3,C 4) 107.76 0.000191 -0.06 107.69
98. A(C 4,C 3,H 46) 107.95 -0.000096 0.09 108.04
99. A(C 2,C 3,H 47) 107.55 -0.000171 0.10 107.65
100. A(C 4,C 3,H 47) 112.41 0.000024 -0.08 112.33
101. A(C 2,C 3,H 46) 112.65 -0.000100 0.00 112.65
102. A(H 46,C 3,H 47) 108.60 0.000150 -0.05 108.55
103. A(C 3,C 4,H 48) 100.99 -0.002553 1.10 102.09
104. A(C 3,C 4,H 49) 118.44 0.002221 -0.93 117.51
105. A(C 5,C 4,H 48) 104.69 -0.001056 0.57 105.26
106. A(C 3,C 4,C 5) 105.43 0.000009 -0.05 105.38
107. A(H 48,C 4,H 49) 100.10 -0.003394 1.40 101.50
108. A(C 5,C 4,H 49) 123.55 0.002580 -0.98 122.57
109. A(C 4,C 5,C 6) 137.81 0.004133 -1.63 136.18
110. A(C 4,C 5,C 32) 102.21 -0.002023 0.84 103.05
111. A(C 6,C 5,C 32) 109.24 -0.003106 1.19 110.43
112. A(C 7,C 6,C 35) 108.53 -0.000518 0.24 108.78
113. A(C 5,C 6,C 35) 113.76 -0.000095 0.02 113.78
114. A(C 5,C 6,C 7) 119.76 -0.001371 0.64 120.40
115. A(C 6,C 7,H 51) 113.08 -0.001120 0.45 113.53
116. A(C 8,C 7,H 50) 110.03 0.000312 -0.13 109.91
117. A(C 6,C 7,H 50) 110.73 0.000427 -0.17 110.56
118. A(C 6,C 7,C 8) 104.99 0.001896 -0.77 104.22
119. A(H 50,C 7,H 51) 107.21 -0.000507 0.21 107.42
120. A(C 8,C 7,H 51) 110.83 -0.000960 0.38 111.21
121. A(C 7,C 8,C 9) 108.63 -0.000846 0.35 108.98
122. A(C 9,C 8,H 52) 110.26 0.000478 -0.18 110.08
123. A(C 7,C 8,H 52) 110.95 -0.000425 0.15 111.10
124. A(C 9,C 8,H 53) 109.88 -0.000258 0.09 109.96
125. A(H 52,C 8,H 53) 108.58 0.000103 -0.05 108.53
126. A(C 7,C 8,H 53) 108.52 0.000958 -0.36 108.16
127. A(C 8,C 9,H 55) 113.27 0.000886 -0.37 112.90
128. A(C 10,C 9,H 55) 114.33 -0.001074 0.35 114.68
129. A(C 8,C 9,C 10) 111.62 -0.000693 0.39 112.01
130. A(C 10,C 9,H 54) 102.51 0.000993 -0.38 102.13
131. A(C 8,C 9,H 54) 106.86 0.000201 -0.10 106.75
132. A(H 54,C 9,H 55) 107.29 -0.000187 0.06 107.35
133. A(C 11,C 10,C 35) 113.47 -0.001676 0.64 114.10
134. A(C 9,C 10,C 35) 114.75 -0.000601 0.30 115.05
135. A(C 9,C 10,C 11) 121.66 -0.000884 0.52 122.19
136. A(C 10,C 11,C 37) 119.10 -0.000619 0.41 119.51
137. A(C 12,C 11,C 37) 121.86 0.000278 -0.11 121.75
138. A(C 10,C 11,C 12) 117.18 -0.000968 0.35 117.53
139. A(H 56,C 12,H 57) 105.61 -0.000380 0.16 105.77
140. A(C 13,C 12,H 57) 109.84 -0.000035 0.02 109.86
141. A(C 11,C 12,C 13) 116.33 -0.000016 0.01 116.34
142. A(C 11,C 12,H 57) 107.92 -0.000730 0.28 108.20
143. A(C 13,C 12,H 56) 109.27 0.000355 -0.15 109.12
144. A(C 11,C 12,H 56) 107.33 0.000774 -0.31 107.02
145. A(C 12,C 13,C 14) 115.36 0.000056 -0.04 115.32
146. A(H 58,C 13,H 59) 106.43 -0.000024 0.00 106.43
147. A(C 12,C 13,H 59) 109.42 0.000298 -0.10 109.32
148. A(C 14,C 13,H 59) 107.87 0.000379 -0.13 107.74
149. A(C 14,C 13,H 58) 107.82 -0.000261 0.09 107.92
150. A(C 12,C 13,H 58) 109.55 -0.000450 0.18 109.73
151. A(C 13,C 14,C 15) 117.41 -0.000032 0.02 117.43
152. A(C 15,C 14,C 38) 119.59 -0.000087 0.02 119.61
153. A(C 13,C 14,C 38) 122.88 0.000062 -0.02 122.85
154. A(C 14,C 15,C 16) 120.88 0.000020 0.01 120.89
155. A(C 16,C 15,H 60) 119.71 -0.000046 0.01 119.72
156. A(C 14,C 15,H 60) 119.40 0.000023 -0.02 119.38
157. A(C 15,C 16,H 61) 119.75 -0.000043 0.03 119.78
158. A(C 17,C 16,H 61) 119.54 0.000027 -0.02 119.53
159. A(C 15,C 16,C 17) 120.70 0.000010 -0.01 120.69
160. A(C 18,C 17,C 39) 122.72 -0.000136 0.07 122.79
161. A(C 16,C 17,C 39) 119.55 -0.000022 -0.02 119.53
162. A(C 16,C 17,C 18) 117.70 0.000164 -0.06 117.64
163. A(C 19,C 18,H 62) 108.48 -0.000072 0.04 108.52
164. A(C 19,C 18,H 63) 110.39 0.000046 -0.03 110.36
165. A(H 62,C 18,H 63) 106.00 -0.000175 0.07 106.07
166. A(C 17,C 18,H 63) 108.67 0.000088 -0.04 108.63
167. A(C 17,C 18,H 62) 106.39 0.000020 0.01 106.39
168. A(C 17,C 18,C 19) 116.35 0.000066 -0.03 116.32
169. A(C 20,C 19,H 65) 106.63 0.000142 -0.05 106.58
170. A(C 20,C 19,H 64) 108.65 0.000308 -0.12 108.53
171. A(C 18,C 19,C 20) 116.34 -0.000037 0.01 116.34
172. A(C 18,C 19,H 64) 110.27 -0.000000 -0.01 110.27
173. A(H 64,C 19,H 65) 106.12 -0.000109 0.04 106.16
174. A(C 18,C 19,H 65) 108.30 -0.000317 0.14 108.43
175. A(C 19,C 20,C 21) 117.83 0.000002 -0.01 117.82
176. A(C 21,C 20,C 40) 120.57 0.000179 -0.07 120.49
177. A(C 19,C 20,C 40) 121.56 -0.000162 0.08 121.64
178. A(C 20,C 21,C 22) 122.26 -0.000082 0.01 122.27
179. A(C 22,C 21,H 66) 118.12 0.000180 -0.06 118.06
180. A(C 20,C 21,H 66) 119.60 -0.000075 0.04 119.65
181. A(C 21,C 22,C 23) 122.09 0.000264 -0.15 121.93
182. A(C 23,C 22,C 42) 120.48 0.000052 0.02 120.50
183. A(C 21,C 22,C 42) 117.40 -0.000299 0.13 117.53
184. A(C 22,C 23,C 24) 121.51 0.000025 -0.07 121.44
185. A(C 24,C 23,H 67) 119.42 0.000024 0.03 119.46
186. A(C 22,C 23,H 67) 119.01 -0.000001 0.02 119.03
187. A(C 23,C 24,C 29) 118.05 -0.000197 0.11 118.16
188. A(C 23,C 24,C 25) 124.11 0.000489 -0.26 123.86
189. A(C 25,C 24,C 29) 117.81 -0.000278 0.14 117.96
190. A(C 24,C 25,C 26) 122.27 0.000300 -0.13 122.13
191. A(C 26,C 25,H 68) 119.57 -0.000389 0.18 119.75
192. A(C 24,C 25,H 68) 118.03 0.000099 -0.05 117.98
193. A(C 25,C 26,C 27) 120.20 0.000014 -0.00 120.19
194. A(C 27,C 26,H 69) 119.72 0.000254 -0.08 119.64
195. A(C 25,C 26,H 69) 120.06 -0.000286 0.09 120.15
196. A(C 26,C 27,C 28) 117.57 -0.000486 0.21 117.78
197. A(C 0,C 27,C 28) 115.33 -0.000927 0.31 115.64
198. A(C 0,C 27,C 26) 126.29 0.001413 -0.52 125.77
199. A(C 29,C 28,C 33) 120.87 -0.000090 0.03 120.90
200. A(C 27,C 28,C 33) 115.26 -0.000367 0.18 115.44
201. A(C 27,C 28,C 29) 123.79 0.000520 -0.24 123.56
202. A(C 28,C 29,C 30) 121.13 0.000070 -0.05 121.08
203. A(C 24,C 29,C 30) 120.88 0.000063 0.00 120.88
204. A(C 24,C 29,C 28) 117.90 -0.000071 0.03 117.93
205. A(C 31,C 30,C 42) 120.00 -0.000110 0.09 120.09
206. A(C 29,C 30,C 42) 120.15 0.000168 -0.10 120.05
207. A(C 29,C 30,C 31) 119.85 -0.000077 0.03 119.88
208. A(C 32,C 31,C 34) 121.99 -0.000253 0.14 122.13
209. A(C 30,C 31,C 34) 119.66 0.000508 -0.21 119.45
210. A(C 30,C 31,C 32) 118.07 -0.000452 0.17 118.23
211. A(C 31,C 32,C 33) 124.44 0.000763 -0.24 124.20
212. A(C 5,C 32,C 33) 120.17 -0.000781 0.27 120.44
213. A(C 5,C 32,C 31) 109.02 0.000815 -0.36 108.65
214. A(C 28,C 33,C 32) 113.47 -0.000416 0.15 113.62
215. A(C 2,C 33,C 32) 113.94 0.000773 -0.32 113.62
216. A(C 2,C 33,C 28) 107.61 0.001280 -0.51 107.11
217. A(C 32,C 33,H 70) 107.64 -0.001293 0.51 108.15
218. A(C 28,C 33,H 70) 109.80 -0.000154 0.07 109.87
219. A(C 2,C 33,H 70) 103.93 -0.000219 0.12 104.04
220. A(C 35,C 34,C 36) 118.60 0.000124 0.00 118.60
221. A(C 31,C 34,C 36) 118.76 -0.000486 0.15 118.91
222. A(C 31,C 34,C 35) 120.62 -0.000353 0.16 120.77
223. A(C 10,C 35,C 34) 118.70 -0.000762 0.37 119.07
224. A(C 6,C 35,C 34) 110.05 -0.000275 0.13 110.18
225. A(C 6,C 35,C 10) 121.39 -0.001144 0.46 121.84
226. A(C 37,C 36,C 41) 120.24 0.000073 -0.06 120.18
227. A(C 34,C 36,C 41) 120.69 0.000107 0.04 120.73
228. A(C 34,C 36,C 37) 118.84 -0.000308 0.08 118.92
229. A(C 36,C 37,C 38) 119.22 -0.000072 0.04 119.26
230. A(C 11,C 37,C 38) 120.45 0.000027 -0.01 120.44
231. A(C 11,C 37,C 36) 119.27 -0.000174 0.06 119.32
232. A(C 37,C 38,C 39) 119.62 -0.000094 0.04 119.66
233. A(C 14,C 38,C 39) 119.41 0.000078 -0.04 119.37
234. A(C 14,C 38,C 37) 120.63 -0.000071 0.03 120.66
235. A(C 38,C 39,C 40) 120.17 0.000124 -0.06 120.11
236. A(C 17,C 39,C 40) 120.01 -0.000113 0.02 120.03
237. A(C 17,C 39,C 38) 119.56 -0.000055 0.06 119.62
238. A(C 39,C 40,C 41) 119.91 -0.000114 0.02 119.93
239. A(C 20,C 40,C 41) 119.28 -0.000127 0.05 119.34
240. A(C 20,C 40,C 39) 120.61 0.000197 -0.06 120.55
241. A(C 40,C 41,C 42) 119.83 -0.000218 0.08 119.91
242. A(C 36,C 41,C 42) 119.98 0.000180 -0.11 119.87
243. A(C 36,C 41,C 40) 120.18 0.000007 0.05 120.22
244. A(C 30,C 42,C 41) 120.74 -0.000244 0.07 120.80
245. A(C 22,C 42,C 41) 120.34 0.000400 -0.14 120.21
246. A(C 22,C 42,C 30) 118.89 -0.000185 0.08 118.98
247. D(C 2,C 1,C 0,C 27) 8.60 0.002308 -0.93 7.66
248. D(H 44,C 1,C 0,C 27) -162.57 0.001665 -0.72 -163.29
249. D(H 44,C 1,C 0,H 43) 9.35 0.001489 -0.65 8.70
250. D(C 2,C 1,C 0,H 43) -179.48 0.002132 -0.86 -180.34
251. D(C 3,C 2,C 1,H 44) -33.62 -0.001870 0.92 -32.70
252. D(C 33,C 2,C 1,C 0) 34.48 -0.002414 0.99 35.47
253. D(C 33,C 2,C 1,H 44) -154.17 -0.001828 0.80 -153.37
254. D(H 45,C 2,C 1,H 44) 87.71 -0.002082 0.98 88.69
255. D(H 45,C 2,C 1,C 0) -83.65 -0.002668 1.17 -82.48
256. D(C 3,C 2,C 1,C 0) 155.03 -0.002456 1.11 156.14
257. D(H 46,C 3,C 2,C 33) -173.12 0.002719 -1.14 -174.26
258. D(C 4,C 3,C 2,C 33) -54.15 0.002665 -1.07 -55.22
259. D(C 4,C 3,C 2,C 1) -171.19 0.003113 -1.32 -172.51
260. D(H 47,C 3,C 2,C 33) 67.26 0.002705 -1.14 66.11
261. D(H 46,C 3,C 2,C 1) 69.84 0.003166 -1.39 68.46
262. D(H 47,C 3,C 2,H 45) -170.22 0.003185 -1.41 -171.63
263. D(C 4,C 3,C 2,H 45) 68.37 0.003145 -1.34 67.03
264. D(H 47,C 3,C 2,C 1) -49.78 0.003152 -1.39 -51.17
265. D(H 46,C 3,C 2,H 45) -50.59 0.003199 -1.41 -52.00
266. D(H 48,C 4,C 3,C 2) -34.15 0.002478 -1.17 -35.33
267. D(C 5,C 4,C 3,C 2) 74.61 0.000428 -0.19 74.42
268. D(H 48,C 4,C 3,H 47) -152.48 0.002552 -1.22 -153.70
269. D(H 49,C 4,C 3,C 2) -142.12 0.007319 -3.17 -145.29
270. D(H 49,C 4,C 3,H 46) -20.20 0.007255 -3.16 -23.36
271. D(H 49,C 4,C 3,H 47) 99.55 0.007393 -3.22 96.33
272. D(C 5,C 4,C 3,H 46) -163.47 0.000364 -0.18 -163.65
273. D(C 5,C 4,C 3,H 47) -43.72 0.000502 -0.24 -43.96
274. D(H 48,C 4,C 3,H 46) 87.77 0.002414 -1.16 86.61
275. D(C 6,C 5,C 4,H 48) -102.43 -0.001550 0.70 -101.73
276. D(C 6,C 5,C 4,H 49) 10.61 -0.005469 2.50 13.11
277. D(C 6,C 5,C 4,C 3) 151.49 0.001628 -0.68 150.81
278. D(C 32,C 5,C 4,H 48) 35.36 -0.005645 2.36 37.72
279. D(C 32,C 5,C 4,H 49) 148.41 -0.009565 4.15 152.56
280. D(C 32,C 5,C 4,C 3) -70.71 -0.002468 0.97 -69.73
281. D(C 35,C 6,C 5,C 4) 66.22 -0.005788 2.37 68.60
282. D(C 35,C 6,C 5,C 32) -69.72 -0.002043 0.83 -68.89
283. D(C 7,C 6,C 5,C 4) -163.10 -0.008180 3.43 -159.67
284. D(C 7,C 6,C 5,C 32) 60.96 -0.004435 1.89 62.85
285. D(H 51,C 7,C 6,C 35) 59.62 0.000863 -0.44 59.17
286. D(H 50,C 7,C 6,C 5) 47.01 0.001812 -0.86 46.15
287. D(C 8,C 7,C 6,C 35) -61.32 0.001429 -0.67 -61.99
288. D(C 8,C 7,C 6,C 5) 165.73 0.003497 -1.55 164.18
289. D(H 51,C 7,C 6,C 5) -73.33 0.002930 -1.32 -74.65
290. D(H 50,C 7,C 6,C 35) 179.96 -0.000255 0.02 179.98
291. D(H 53,C 8,C 7,H 51) -173.17 0.000136 -0.02 -173.19
292. D(H 53,C 8,C 7,H 50) 68.43 0.001162 -0.44 67.99
293. D(H 52,C 8,C 7,H 51) 67.61 -0.000336 0.18 67.80
294. D(H 52,C 8,C 7,C 6) -169.97 -0.001048 0.46 -169.51
295. D(H 52,C 8,C 7,H 50) -50.79 0.000690 -0.24 -51.03
296. D(C 9,C 8,C 7,H 51) -53.75 -0.000109 0.09 -53.66
297. D(H 53,C 8,C 7,C 6) -50.76 -0.000575 0.27 -50.49
298. D(C 9,C 8,C 7,H 50) -172.15 0.000917 -0.33 -172.48
299. D(C 9,C 8,C 7,C 6) 68.67 -0.000820 0.37 69.04
300. D(H 55,C 9,C 8,H 53) -68.77 -0.000558 0.35 -68.42
301. D(H 55,C 9,C 8,C 7) 172.65 -0.001066 0.52 173.18
302. D(H 55,C 9,C 8,H 52) 50.87 -0.000295 0.23 51.10
303. D(H 54,C 9,C 8,H 52) -67.06 -0.000700 0.44 -66.62
304. D(H 54,C 9,C 8,H 53) 173.29 -0.000964 0.57 173.86
305. D(C 10,C 9,C 8,H 53) 61.98 -0.001909 0.88 62.85
306. D(H 54,C 9,C 8,C 7) 54.72 -0.001471 0.74 55.46
307. D(C 10,C 9,C 8,H 52) -178.38 -0.001646 0.76 -177.62
308. D(C 10,C 9,C 8,C 7) -56.60 -0.002417 1.05 -55.54
309. D(C 11,C 10,C 9,C 8) -178.92 0.000663 -0.35 -179.27
310. D(C 11,C 10,C 9,H 54) 67.04 0.000193 -0.20 66.84
311. D(C 35,C 10,C 9,H 55) 168.21 0.006010 -2.61 165.60
312. D(C 35,C 10,C 9,C 8) 38.00 0.006362 -2.76 35.24
313. D(C 11,C 10,C 9,H 55) -48.71 0.000311 -0.20 -48.91
314. D(C 35,C 10,C 9,H 54) -76.04 0.005893 -2.61 -78.65
315. D(C 37,C 11,C 10,C 35) 36.95 0.005762 -2.45 34.49
316. D(C 37,C 11,C 10,C 9) -106.56 0.011040 -4.70 -111.26
317. D(C 12,C 11,C 10,C 35) -158.26 0.000560 -0.25 -158.51
318. D(C 12,C 11,C 10,C 9) 58.23 0.005838 -2.51 55.73
319. D(H 57,C 12,C 11,C 37) 142.28 -0.002071 0.89 143.16
320. D(H 57,C 12,C 11,C 10) -22.06 0.003436 -1.50 -23.56
321. D(H 56,C 12,C 11,C 37) -104.32 -0.002484 1.06 -103.27
322. D(H 56,C 12,C 11,C 10) 91.33 0.003024 -1.32 90.01
323. D(C 13,C 12,C 11,C 37) 18.36 -0.001419 0.62 18.99
324. D(C 13,C 12,C 11,C 10) -145.98 0.004089 -1.76 -147.74
325. D(H 59,C 13,C 12,H 56) -16.93 0.001468 -0.66 -17.59
326. D(H 58,C 13,C 12,H 57) -17.84 0.001306 -0.59 -18.43
327. D(H 58,C 13,C 12,H 56) -133.25 0.001582 -0.70 -133.96
328. D(H 58,C 13,C 12,C 11) 105.08 0.000284 -0.18 104.90
329. D(H 59,C 13,C 12,C 11) -138.60 0.000169 -0.13 -138.73
330. D(C 14,C 13,C 12,H 57) -139.70 0.001961 -0.82 -140.52
331. D(C 14,C 13,C 12,H 56) 104.89 0.002237 -0.94 103.95
332. D(H 59,C 13,C 12,H 57) 98.48 0.001192 -0.54 97.94
333. D(C 14,C 13,C 12,C 11) -16.78 0.000938 -0.41 -17.19
334. D(C 38,C 14,C 13,H 58) -114.25 0.000877 -0.31 -114.56
335. D(C 38,C 14,C 13,H 59) 131.18 0.000846 -0.30 130.88
336. D(C 15,C 14,C 13,H 58) 61.68 -0.000063 0.06 61.75
337. D(C 15,C 14,C 13,H 59) -52.89 -0.000095 0.08 -52.81
338. D(C 38,C 14,C 13,C 12) 8.53 0.000128 -0.04 8.49
339. D(C 15,C 14,C 13,C 12) -175.53 -0.000813 0.34 -175.19
340. D(H 60,C 15,C 14,C 38) 177.70 -0.000399 0.16 177.86
341. D(H 60,C 15,C 14,C 13) 1.62 0.000503 -0.20 1.42
342. D(C 16,C 15,C 14,C 38) -2.06 0.000105 -0.03 -2.09
343. D(C 16,C 15,C 14,C 13) -178.13 0.001007 -0.39 -178.53
344. D(H 61,C 16,C 15,C 14) -177.55 -0.000128 0.03 -177.52
345. D(C 17,C 16,C 15,H 60) -176.66 0.000955 -0.37 -177.03
346. D(C 17,C 16,C 15,C 14) 3.10 0.000450 -0.18 2.92
347. D(H 61,C 16,C 15,H 60) 2.70 0.000377 -0.17 2.53
348. D(C 39,C 17,C 16,H 61) -178.78 0.000160 -0.05 -178.84
349. D(C 39,C 17,C 16,C 15) 0.57 -0.000417 0.15 0.72
350. D(C 18,C 17,C 16,H 61) 3.25 -0.000000 -0.02 3.23
351. D(C 18,C 17,C 16,C 15) -177.40 -0.000577 0.19 -177.21
352. D(H 63,C 18,C 17,C 39) 135.76 0.000882 -0.40 135.35
353. D(H 62,C 18,C 17,C 39) -110.50 0.000731 -0.35 -110.84
354. D(H 62,C 18,C 17,C 16) 67.40 0.000899 -0.39 67.01
355. D(H 63,C 18,C 17,C 16) -46.34 0.001050 -0.45 -46.79
356. D(C 19,C 18,C 17,C 39) 10.46 0.000695 -0.31 10.15
357. D(C 19,C 18,C 17,C 16) -171.64 0.000863 -0.35 -172.00
358. D(H 65,C 19,C 18,H 63) 118.61 -0.000410 0.18 118.78
359. D(H 65,C 19,C 18,C 17) -116.97 -0.000199 0.07 -116.90
360. D(H 64,C 19,C 18,H 63) 2.89 -0.000100 0.05 2.94
361. D(H 64,C 19,C 18,H 62) -112.85 0.000127 -0.03 -112.88
362. D(H 64,C 19,C 18,C 17) 127.32 0.000112 -0.05 127.26
363. D(C 20,C 19,C 18,H 63) -121.39 -0.000491 0.22 -121.17
364. D(H 65,C 19,C 18,H 62) 2.87 -0.000183 0.09 2.96
365. D(C 20,C 19,C 18,H 62) 122.87 -0.000264 0.14 123.01
366. D(C 20,C 19,C 18,C 17) 3.03 -0.000280 0.12 3.15
367. D(C 40,C 20,C 19,H 65) 106.64 -0.000653 0.30 106.94
368. D(C 40,C 20,C 19,H 64) -139.37 -0.000560 0.26 -139.10
369. D(C 40,C 20,C 19,C 18) -14.26 -0.000329 0.15 -14.11
370. D(C 21,C 20,C 19,H 65) -71.17 -0.001217 0.51 -70.66
371. D(C 21,C 20,C 19,H 64) 42.83 -0.001124 0.47 43.30
372. D(C 21,C 20,C 19,C 18) 167.94 -0.000893 0.36 168.30
373. D(C 22,C 21,C 20,C 19) 176.72 0.001478 -0.59 176.13
374. D(H 66,C 21,C 20,C 40) -179.61 -0.000115 0.01 -179.60
375. D(H 66,C 21,C 20,C 19) -1.79 0.000435 -0.20 -1.98
376. D(C 22,C 21,C 20,C 40) -1.10 0.000928 -0.39 -1.49
377. D(C 42,C 22,C 21,H 66) 174.64 -0.000756 0.35 174.99
378. D(C 42,C 22,C 21,C 20) -3.89 -0.001780 0.74 -3.15
379. D(C 23,C 22,C 21,H 66) -3.39 -0.001325 0.58 -2.81
380. D(C 23,C 22,C 21,C 20) 178.08 -0.002349 0.97 179.05
381. D(H 67,C 23,C 22,C 42) -176.85 0.000173 -0.11 -176.96
382. D(H 67,C 23,C 22,C 21) 1.12 0.000753 -0.35 0.78
383. D(C 24,C 23,C 22,C 42) 0.39 0.001328 -0.56 -0.17
384. D(C 24,C 23,C 22,C 21) 178.36 0.001908 -0.79 177.56
385. D(C 29,C 24,C 23,H 67) 175.13 -0.001042 0.46 175.59
386. D(C 29,C 24,C 23,C 22) -2.09 -0.002200 0.92 -1.18
387. D(C 25,C 24,C 23,H 67) -3.05 -0.001592 0.71 -2.35
388. D(C 25,C 24,C 23,C 22) 179.72 -0.002750 1.16 180.88
389. D(H 68,C 25,C 24,C 29) -179.58 0.000942 -0.42 -180.00
390. D(H 68,C 25,C 24,C 23) -1.39 0.001492 -0.66 -2.05
391. D(C 26,C 25,C 24,C 29) -3.83 0.001091 -0.48 -4.31
392. D(C 26,C 25,C 24,C 23) 174.36 0.001641 -0.72 173.64
393. D(H 69,C 26,C 25,H 68) -3.96 -0.001070 0.48 -3.48
394. D(H 69,C 26,C 25,C 24) -179.64 -0.001242 0.55 -179.10
395. D(C 27,C 26,C 25,H 68) 174.15 -0.001683 0.70 174.84
396. D(C 27,C 26,C 25,C 24) -1.53 -0.001855 0.76 -0.77
397. D(C 28,C 27,C 26,H 69) -175.24 0.000275 -0.12 -175.36
398. D(C 28,C 27,C 26,C 25) 6.64 0.000896 -0.34 6.30
399. D(C 0,C 27,C 26,H 69) 15.58 0.000393 -0.19 15.39
400. D(C 0,C 27,C 26,C 25) -162.54 0.001014 -0.41 -162.95
401. D(C 28,C 27,C 0,H 43) 165.56 -0.000625 0.21 165.77
402. D(C 28,C 27,C 0,C 1) -22.36 -0.000835 0.30 -22.06
403. D(C 26,C 27,C 0,H 43) -25.05 -0.000706 0.27 -24.78
404. D(C 26,C 27,C 0,C 1) 147.03 -0.000916 0.36 147.39
405. D(C 33,C 28,C 27,C 26) 176.56 -0.000558 0.23 176.79
406. D(C 33,C 28,C 27,C 0) -13.08 -0.000412 0.20 -12.87
407. D(C 29,C 28,C 27,C 26) -6.66 0.000723 -0.34 -7.00
408. D(C 29,C 28,C 27,C 0) 163.70 0.000869 -0.37 163.34
409. D(C 30,C 29,C 28,C 33) 1.34 -0.001293 0.53 1.87
410. D(C 30,C 29,C 28,C 27) -175.26 -0.002636 1.12 -174.14
411. D(C 24,C 29,C 28,C 33) 177.97 -0.000079 0.00 177.98
412. D(C 24,C 29,C 28,C 27) 1.37 -0.001422 0.60 1.97
413. D(C 30,C 29,C 24,C 25) -179.48 0.001712 -0.71 -180.19
414. D(C 30,C 29,C 24,C 23) 2.22 0.001184 -0.48 1.74
415. D(C 28,C 29,C 24,C 25) 3.88 0.000501 -0.19 3.70
416. D(C 28,C 29,C 24,C 23) -174.42 -0.000027 0.04 -174.37
417. D(C 42,C 30,C 29,C 28) 175.89 0.001961 -0.86 175.03
418. D(C 42,C 30,C 29,C 24) -0.64 0.000716 -0.32 -0.96
419. D(C 31,C 30,C 29,C 28) -4.73 -0.000082 0.01 -4.72
420. D(C 31,C 30,C 29,C 24) 178.74 -0.001327 0.55 179.29
421. D(C 34,C 31,C 30,C 42) 2.14 0.000874 -0.36 1.78
422. D(C 34,C 31,C 30,C 29) -177.24 0.002912 -1.22 -178.46
423. D(C 32,C 31,C 30,C 42) 176.15 -0.001216 0.57 176.71
424. D(C 32,C 31,C 30,C 29) -3.23 0.000822 -0.29 -3.53
425. D(C 33,C 32,C 31,C 34) -170.89 -0.002101 0.90 -169.99
426. D(C 33,C 32,C 31,C 30) 15.26 -0.000007 -0.02 15.24
427. D(C 5,C 32,C 31,C 34) -19.15 -0.000698 0.27 -18.87
428. D(C 5,C 32,C 31,C 30) 167.00 0.001396 -0.65 166.35
429. D(C 33,C 32,C 5,C 6) -150.13 0.003481 -1.37 -151.50
430. D(C 33,C 32,C 5,C 4) 58.41 0.002868 -1.12 57.29
431. D(C 31,C 32,C 5,C 6) 56.72 0.001666 -0.63 56.09
432. D(C 31,C 32,C 5,C 4) -94.74 0.001052 -0.38 -95.12
433. D(H 70,C 33,C 32,C 5) 71.66 -0.001923 0.83 72.49
434. D(C 28,C 33,C 32,C 31) -17.83 -0.001275 0.52 -17.30
435. D(C 28,C 33,C 32,C 5) -166.64 -0.003299 1.39 -165.25
436. D(C 2,C 33,C 32,C 5) -43.02 -0.001262 0.55 -42.47
437. D(H 70,C 33,C 28,C 29) 129.45 -0.000282 0.09 129.54
438. D(H 70,C 33,C 28,C 27) -53.67 0.000980 -0.46 -54.13
439. D(C 32,C 33,C 28,C 29) 8.96 0.001765 -0.72 8.24
440. D(C 32,C 33,C 28,C 27) -174.16 0.003027 -1.27 -175.43
441. D(C 2,C 33,C 28,C 29) -118.05 0.000053 -0.00 -118.05
442. D(C 2,C 33,C 28,C 27) 58.83 0.001315 -0.55 58.28
443. D(H 70,C 33,C 2,H 45) 162.73 0.000036 0.01 162.73
444. D(H 70,C 33,C 2,C 3) -78.71 -0.000301 0.09 -78.62
445. D(H 70,C 33,C 2,C 1) 50.73 0.000639 -0.23 50.50
446. D(C 32,C 33,C 2,H 45) -80.42 -0.001268 0.54 -79.88
447. D(C 32,C 33,C 2,C 3) 38.15 -0.001605 0.63 38.77
448. D(C 2,C 33,C 32,C 31) 105.80 0.000762 -0.32 105.48
449. D(C 32,C 33,C 2,C 1) 167.58 -0.000666 0.30 167.89
450. D(C 28,C 33,C 2,H 45) 46.32 -0.000240 0.09 46.40
451. D(C 28,C 33,C 2,C 3) 164.88 -0.000577 0.17 165.05
452. D(H 70,C 33,C 32,C 31) -139.53 0.000101 -0.04 -139.56
453. D(C 28,C 33,C 2,C 1) -65.68 0.000362 -0.15 -65.83
454. D(C 36,C 34,C 31,C 32) -172.68 0.001746 -0.75 -173.44
455. D(C 36,C 34,C 31,C 30) 1.08 -0.000439 0.21 1.29
456. D(C 35,C 34,C 31,C 32) -9.09 -0.001065 0.40 -8.68
457. D(C 35,C 34,C 31,C 30) 164.67 -0.003250 1.37 166.04
458. D(C 10,C 35,C 34,C 31) -145.89 0.004358 -1.74 -147.62
459. D(C 6,C 35,C 34,C 36) 164.04 -0.002231 0.97 165.01
460. D(C 6,C 35,C 34,C 31) 0.41 0.000674 -0.21 0.20
461. D(C 34,C 35,C 10,C 11) -38.72 -0.004587 1.92 -36.80
462. D(C 34,C 35,C 10,C 9) 107.40 -0.009558 4.12 111.52
463. D(C 6,C 35,C 10,C 11) 178.91 -0.000790 0.33 179.24
464. D(C 6,C 35,C 10,C 9) -34.97 -0.005760 2.53 -32.44
465. D(C 34,C 35,C 6,C 7) -97.68 0.004720 -2.01 -99.69
466. D(C 34,C 35,C 6,C 5) 38.35 0.002147 -0.86 37.49
467. D(C 10,C 35,C 6,C 7) 47.56 0.001082 -0.48 47.09
468. D(C 10,C 35,C 34,C 36) 17.74 0.001453 -0.56 17.18
469. D(C 10,C 35,C 6,C 5) -176.41 -0.001491 0.67 -175.73
470. D(C 41,C 36,C 34,C 35) -168.09 0.002613 -1.12 -169.20
471. D(C 41,C 36,C 34,C 31) -4.15 -0.000217 0.04 -4.11
472. D(C 37,C 36,C 34,C 35) 6.41 0.001087 -0.46 5.95
473. D(C 37,C 36,C 34,C 31) 170.34 -0.001744 0.70 171.04
474. D(C 38,C 37,C 36,C 34) -176.52 0.001148 -0.52 -177.04
475. D(C 11,C 37,C 36,C 41) 166.29 -0.001560 0.62 166.90
476. D(C 11,C 37,C 36,C 34) -8.24 -0.000043 -0.04 -8.28
477. D(C 38,C 37,C 11,C 12) -10.06 0.000813 -0.36 -10.42
478. D(C 38,C 37,C 11,C 10) 153.99 -0.004846 2.06 156.05
479. D(C 36,C 37,C 11,C 12) -178.20 0.002032 -0.84 -179.04
480. D(C 38,C 37,C 36,C 41) -1.99 -0.000369 0.14 -1.85
481. D(C 36,C 37,C 11,C 10) -14.15 -0.003627 1.57 -12.57
482. D(C 39,C 38,C 37,C 36) -4.74 -0.000091 0.05 -4.69
483. D(C 39,C 38,C 37,C 11) -172.88 0.001140 -0.44 -173.32
484. D(C 14,C 38,C 37,C 36) 168.56 -0.000943 0.38 168.94
485. D(C 14,C 38,C 37,C 11) 0.42 0.000288 -0.11 0.31
486. D(C 39,C 38,C 14,C 15) -2.55 -0.000674 0.27 -2.28
487. D(C 39,C 38,C 14,C 13) 173.30 -0.001632 0.65 173.95
488. D(C 37,C 38,C 14,C 15) -175.86 0.000187 -0.07 -175.93
489. D(C 37,C 38,C 14,C 13) -0.01 -0.000771 0.31 0.30
490. D(C 40,C 39,C 38,C 14) -167.97 0.001194 -0.47 -168.45
491. D(C 17,C 39,C 38,C 37) 179.52 -0.000152 0.04 179.56
492. D(C 17,C 39,C 38,C 14) 6.14 0.000699 -0.29 5.85
493. D(C 40,C 39,C 17,C 18) -13.17 -0.000457 0.21 -12.96
494. D(C 40,C 39,C 17,C 16) 168.97 -0.000632 0.26 169.23
495. D(C 38,C 39,C 17,C 18) 172.71 0.000022 0.04 172.75
496. D(C 40,C 39,C 38,C 37) 5.41 0.000342 -0.14 5.27
497. D(C 38,C 39,C 17,C 16) -5.15 -0.000153 0.08 -5.07
498. D(C 41,C 40,C 20,C 21) 5.07 0.000625 -0.26 4.81
499. D(C 41,C 40,C 20,C 19) -172.67 0.000050 -0.05 -172.72
500. D(C 39,C 40,C 20,C 21) -169.75 0.001190 -0.49 -170.24
501. D(C 39,C 40,C 20,C 19) 12.50 0.000615 -0.27 12.23
502. D(C 41,C 40,C 39,C 38) 0.75 -0.000135 0.04 0.79
503. D(C 41,C 40,C 39,C 17) -173.33 0.000358 -0.14 -173.48
504. D(C 20,C 40,C 39,C 38) 175.54 -0.000704 0.27 175.81
505. D(C 20,C 40,C 39,C 17) 1.46 -0.000211 0.09 1.55
506. D(C 42,C 41,C 40,C 39) 170.99 -0.001766 0.73 171.72
507. D(C 42,C 41,C 40,C 20) -3.87 -0.001221 0.51 -3.36
508. D(C 36,C 41,C 40,C 39) -7.55 -0.000335 0.15 -7.41
509. D(C 36,C 41,C 40,C 20) 177.58 0.000210 -0.07 177.51
510. D(C 42,C 41,C 36,C 37) -170.33 0.002033 -0.83 -171.16
511. D(C 42,C 41,C 36,C 34) 4.09 0.000465 -0.15 3.94
512. D(C 40,C 41,C 36,C 37) 8.21 0.000594 -0.24 7.97
513. D(C 40,C 41,C 36,C 34) -177.37 -0.000974 0.43 -176.93
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000009 -0.01 -0.80
515. D(C 22,C 42,C 41,C 40) -1.17 0.000317 -0.14 -1.31
516. D(C 22,C 42,C 41,C 36) 177.38 -0.001113 0.45 177.83
517. D(C 41,C 42,C 30,C 31) -2.28 -0.000647 0.26 -2.02
518. D(C 41,C 42,C 30,C 29) 177.10 -0.002693 1.13 178.23
519. D(C 22,C 42,C 30,C 31) 179.52 0.000430 -0.18 179.34
520. D(C 22,C 42,C 30,C 29) -1.10 -0.001615 0.69 -0.41
521. D(C 41,C 42,C 22,C 23) -176.96 0.001711 -0.70 -177.66
522. D(C 41,C 42,C 22,C 21) 4.98 0.001147 -0.47 4.51
523. D(C 30,C 42,C 22,C 23) 1.24 0.000626 -0.26 0.99
524. D(C 30,C 42,C 41,C 40) -179.33 0.001421 -0.59 -179.93
525. D(C 30,C 42,C 22,C 21) -176.82 0.000061 -0.03 -176.84
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.979165 -2.656664 4.049328
C 5.790595 -1.476879 3.439449
C 6.961798 -0.544846 3.193396
C 6.923164 0.508594 2.071991
C 8.340614 1.151084 1.976047
C 9.199112 0.119011 1.318615
C 10.327008 0.123356 0.504667
C 10.666585 -1.089367 -0.345630
C 11.690697 -0.561129 -1.364065
C 12.986731 -0.233721 -0.637694
C 12.767680 0.734980 0.498566
C 13.828289 1.197563 1.307505
C 14.990747 1.855068 0.617955
C 16.360639 1.666924 1.269069
C 16.334704 1.207295 2.699259
C 17.543907 1.120865 3.362074
C 17.606392 0.676808 4.671467
C 16.467199 0.252586 5.327059
C 16.602307 -0.154435 6.766142
C 15.369199 -0.796753 7.408924
C 14.185826 -1.015459 6.509026
C 13.169592 -1.797177 6.972784
C 11.976177 -2.000575 6.237630
C 10.950550 -2.816214 6.709167
C 9.756962 -2.970007 5.999158
C 8.672681 -3.772710 6.439878
C 7.472667 -3.799123 5.782929
C 7.273651 -3.001122 4.637242
C 8.359053 -2.310455 4.138074
C 9.601044 -2.247674 4.784137
C 10.642256 -1.424571 4.288996
C 10.466943 -0.714102 3.047354
C 9.311470 -0.918519 2.341868
C 8.110319 -1.548919 2.893560
C 11.564606 0.109093 2.525643
C 11.546658 0.579554 1.185907
C 12.774434 0.161537 3.241000
C 13.897624 0.797355 2.645824
C 15.159995 0.799188 3.345436
C 15.237945 0.258685 4.651615
C 14.092437 -0.391462 5.233964
C 12.908227 -0.503327 4.502636
C 11.833550 -1.298343 5.005109
H 5.143696 -3.318842 4.229718
H 4.793198 -1.109315 3.246382
H 7.102753 -0.002846 4.142064
H 6.204043 1.304977 2.268368
H 6.634762 -0.000115 1.149689
H 8.660422 1.164538 3.033659
H 8.395476 2.207027 1.718775
H 9.778242 -1.453838 -0.866366
H 11.075855 -1.926778 0.230397
H 11.876958 -1.294641 -2.151097
H 11.281329 0.341672 -1.821168
H 13.292137 -1.145521 -0.108079
H 13.797089 0.035072 -1.315801
H 14.765129 2.926365 0.559769
H 15.019144 1.501337 -0.414379
H 16.947469 0.943419 0.693211
H 16.911323 2.610992 1.232422
H 18.451999 1.403866 2.848121
H 18.556815 0.654285 5.186067
H 16.850746 0.755935 7.323028
H 17.468730 -0.814029 6.862646
H 15.636163 -1.750818 7.869476
H 15.026735 -0.149726 8.224293
H 13.252252 -2.259916 7.947082
H 11.063451 -3.298472 7.670190
H 8.790786 -4.321897 7.363422
H 6.663189 -4.411545 6.155153
H 7.687603 -2.216685 2.123295
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.298984 -5.020368 7.652121
1 C 6.0000 0 12.011 10.942639 -2.790898 6.499618
2 C 6.0000 0 12.011 13.155892 -1.029610 6.034643
3 C 6.0000 0 12.011 13.082884 0.961102 3.915495
4 C 6.0000 0 12.011 15.761477 2.175233 3.734188
5 C 6.0000 0 12.011 17.383802 0.224898 2.491822
6 C 6.0000 0 12.011 19.515217 0.233110 0.953683
7 C 6.0000 0 12.011 20.156924 -2.058606 -0.653145
8 C 6.0000 0 12.011 22.092216 -1.060380 -2.577709
9 C 6.0000 0 12.011 24.541364 -0.441668 -1.205067
10 C 6.0000 0 12.011 24.127419 1.388911 0.942153
11 C 6.0000 0 12.011 26.131680 2.263066 2.470827
12 C 6.0000 0 12.011 28.328407 3.505571 1.167765
13 C 6.0000 0 12.011 30.917127 3.150030 2.398193
14 C 6.0000 0 12.011 30.868117 2.281457 5.100861
15 C 6.0000 0 12.011 33.153179 2.118128 6.353399
16 C 6.0000 0 12.011 33.271259 1.278982 8.827793
17 C 6.0000 0 12.011 31.118497 0.477319 10.066683
18 C 6.0000 0 12.011 31.373814 -0.291839 12.786154
19 C 6.0000 0 12.011 29.043576 -1.505645 14.000838
20 C 6.0000 0 12.011 26.807327 -1.918940 12.300276
21 C 6.0000 0 12.011 24.886921 -3.396172 13.176653
22 C 6.0000 0 12.011 22.631694 -3.780539 11.787413
23 C 6.0000 0 12.011 20.693541 -5.321872 12.678488
24 C 6.0000 0 12.011 18.437986 -5.612500 11.336766
25 C 6.0000 0 12.011 16.388992 -7.129389 12.169607
26 C 6.0000 0 12.011 14.121293 -7.179302 10.928151
27 C 6.0000 0 12.011 13.745208 -5.671299 8.763118
28 C 6.0000 0 12.011 15.796320 -4.366128 7.819827
29 C 6.0000 0 12.011 18.143344 -4.247489 9.040710
30 C 6.0000 0 12.011 20.110950 -2.692049 8.105027
31 C 6.0000 0 12.011 19.779656 -1.349458 5.758664
32 C 6.0000 0 12.011 17.596129 -1.735749 4.425489
33 C 6.0000 0 12.011 15.326282 -2.927034 5.468036
34 C 6.0000 0 12.011 21.853937 0.206156 4.772773
35 C 6.0000 0 12.011 21.820022 1.095199 2.241040
36 C 6.0000 0 12.011 24.140181 0.305261 6.124602
37 C 6.0000 0 12.011 26.262703 1.506782 4.999883
38 C 6.0000 0 12.011 28.648239 1.510246 6.321959
39 C 6.0000 0 12.011 28.795543 0.488844 8.790279
40 C 6.0000 0 12.011 26.630846 -0.739757 9.890758
41 C 6.0000 0 12.011 24.393015 -0.951150 8.508748
42 C 6.0000 0 12.011 22.362168 -2.453513 9.458286
43 H 1.0000 0 1.008 9.720177 -6.271703 7.993008
44 H 1.0000 0 1.008 9.057831 -2.096301 6.134773
45 H 1.0000 0 1.008 13.422258 -0.005379 7.827368
46 H 1.0000 0 1.008 11.723943 2.466049 4.286595
47 H 1.0000 0 1.008 12.537884 -0.000218 2.172597
48 H 1.0000 0 1.008 16.365825 2.200658 5.732785
49 H 1.0000 0 1.008 15.865150 4.170676 3.248013
50 H 1.0000 0 1.008 18.478199 -2.747356 -1.637194
51 H 1.0000 0 1.008 20.930332 -3.641083 0.435387
52 H 1.0000 0 1.008 22.444197 -2.446516 -4.064984
53 H 1.0000 0 1.008 21.318622 0.645667 -3.441508
54 H 1.0000 0 1.008 25.118498 -2.164720 -0.204240
55 H 1.0000 0 1.008 26.072719 0.066277 -2.486503
56 H 1.0000 0 1.008 27.902050 5.530028 1.057809
57 H 1.0000 0 1.008 28.382069 2.837115 -0.783062
58 H 1.0000 0 1.008 32.026074 1.782803 1.309978
59 H 1.0000 0 1.008 31.957769 4.934059 2.328940
60 H 1.0000 0 1.008 34.869224 2.652923 5.382168
61 H 1.0000 0 1.008 35.067298 1.236419 9.800247
62 H 1.0000 0 1.008 31.843294 1.428510 13.838518
63 H 1.0000 0 1.008 33.011115 -1.538292 12.968521
64 H 1.0000 0 1.008 29.548066 -3.308566 14.871155
65 H 1.0000 0 1.008 28.396414 -0.282941 15.541661
66 H 1.0000 0 1.008 25.043127 -4.270622 15.017808
67 H 1.0000 0 1.008 20.906892 -6.233209 14.494558
68 H 1.0000 0 1.008 16.612178 -8.167203 13.914851
69 H 1.0000 0 1.008 12.591601 -8.336612 11.631553
70 H 1.0000 0 1.008 14.527464 -4.188928 4.012446
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:18.583
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.52081091360344
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2326488 -0.108233E+03 0.165E-01 0.48 0.0 T
2 -108.2320090 0.639742E-03 0.142E-01 0.47 1.0 T
3 -108.2295689 0.244017E-02 0.231E-01 0.49 1.0 T
4 -108.2324150 -0.284614E-02 0.528E-02 0.48 1.0 T
5 -108.2327067 -0.291657E-03 0.107E-02 0.47 1.1 T
6 -108.2327165 -0.985457E-05 0.409E-03 0.47 2.9 T
7 -108.2327172 -0.729967E-06 0.190E-03 0.47 6.2 T
8 -108.2327173 -0.990119E-07 0.626E-04 0.47 19.0 T
9 -108.2327174 -0.175506E-07 0.196E-04 0.47 60.4 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6561139 -17.8538
... ... ... ...
94 2.0000 -0.3856364 -10.4937
95 2.0000 -0.3827570 -10.4153
96 2.0000 -0.3663299 -9.9683
97 2.0000 -0.3608269 -9.8186
98 2.0000 -0.3539941 -9.6327
99 2.0000 -0.3323142 -9.0427
100 1.9998 -0.3077372 -8.3740 (HOMO)
101 0.0002 -0.2903486 -7.9008 (LUMO)
102 -0.2724245 -7.4130
103 -0.2491689 -6.7802
104 -0.2364055 -6.4329
105 -0.2353424 -6.4040
... ... ...
200 0.7452583 20.2795
-------------------------------------------------------------
HL-Gap 0.0173886 Eh 0.4732 eV
Fermi-level -0.2990429 Eh -8.1374 eV
SCC (total) 0 d, 0 h, 0 min, 0.166 sec
SCC setup ... 0 min, 0.001 sec ( 0.387%)
Dispersion ... 0 min, 0.002 sec ( 0.919%)
classical contributions ... 0 min, 0.000 sec ( 0.221%)
integral evaluation ... 0 min, 0.021 sec ( 12.557%)
iterations ... 0 min, 0.059 sec ( 35.299%)
molecular gradient ... 0 min, 0.081 sec ( 49.000%)
printout ... 0 min, 0.003 sec ( 1.601%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.340791863645 Eh ::
:: gradient norm 0.053720570632 Eh/a0 ::
:: HOMO-LUMO gap 0.473168352357 eV ::
::.................................................::
:: SCC energy -108.232717353172 Eh ::
:: -> isotropic ES 0.006119778782 Eh ::
:: -> anisotropic ES 0.012261957162 Eh ::
:: -> anisotropic XC 0.048059736172 Eh ::
:: -> dispersion -0.114486971250 Eh ::
:: repulsion energy 1.890975255374 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000001 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.340791863645 Eh |
| GRADIENT NORM 0.053720570632 Eh/α |
| HOMO-LUMO GAP 0.473168352357 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:18.780
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.197 sec
* cpu-time: 0 d, 0 h, 0 min, 0.197 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.166 sec
* cpu-time: 0 d, 0 h, 0 min, 0.166 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.340791863650
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.340791864 Eh
Current gradient norm .... 0.053720571 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 .... 0.775929410
Lowest eigenvalues of augmented Hessian:
-0.028600770 0.007884554 0.009714480 0.012009554 0.012456187
Length of the computed step .... 0.812985998
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.028601
iter: 1 x= -0.047134 g= 30.806263 f(x)= 0.570946
iter: 2 x= -0.069400 g= 10.463886 f(x)= 0.232986
iter: 3 x= -0.089804 g= 4.146715 f(x)= 0.084609
iter: 4 x= -0.100530 g= 2.160800 f(x)= 0.023177
iter: 5 x= -0.102474 g= 1.612168 f(x)= 0.003134
iter: 6 x= -0.102525 g= 1.533336 f(x)= 0.000077
iter: 7 x= -0.102525 g= 1.531356 f(x)= 0.000000
iter: 8 x= -0.102525 g= 1.531355 f(x)= 0.000000
iter: 9 x= -0.102525 g= 1.531355 f(x)= -0.000000
The output lambda is .... -0.102525 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0667047967 RMS(Int)= 0.3875105786
Iter 1: RMS(Cart)= 0.0019103628 RMS(Int)= 0.0006927864
Iter 2: RMS(Cart)= 0.0001057272 RMS(Int)= 0.0000348444
Iter 3: RMS(Cart)= 0.0000073785 RMS(Int)= 0.0000031185
Iter 4: RMS(Cart)= 0.0000005220 RMS(Int)= 0.0000002058
Iter 5: RMS(Cart)= 0.0000000389 RMS(Int)= 0.0000000168
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0113197047 0.0000050000 NO
RMS gradient 0.0015455714 0.0001000000 NO
MAX gradient 0.0100599908 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0847519691 0.0040000000 NO
........................................................
Max(Bonds) 0.0047 Max(Angles) 1.59
Max(Dihed) 4.86 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) 1.3414 0.000067 -0.0007 1.3408
2. B(C 2,C 1) 1.5169 0.000189 -0.0009 1.5160
3. B(C 3,C 2) 1.5391 0.000532 -0.0024 1.5366
4. B(C 4,C 3) 1.5592 0.000518 -0.0023 1.5569
5. B(C 5,C 4) 1.4948 -0.000367 0.0019 1.4967
6. B(C 6,C 5) 1.3909 -0.000415 0.0006 1.3915
7. B(C 7,C 6) 1.5195 0.000190 -0.0014 1.5182
8. B(C 8,C 7) 1.5379 -0.000084 0.0004 1.5382
9. B(C 9,C 8) 1.5214 -0.000143 0.0004 1.5217
10. B(C 10,C 9) 1.5091 -0.000111 0.0010 1.5101
11. B(C 11,C 10) 1.4118 0.000188 -0.0029 1.4089
12. B(C 12,C 11) 1.5030 0.000120 0.0001 1.5032
13. B(C 13,C 12) 1.5284 0.000024 -0.0004 1.5280
14. B(C 14,C 13) 1.5025 0.000031 -0.0001 1.5024
15. B(C 15,C 14) 1.3817 -0.000049 0.0001 1.3817
16. B(C 16,C 15) 1.3841 0.000045 -0.0003 1.3838
17. B(C 17,C 16) 1.3811 0.000008 0.0002 1.3814
18. B(C 18,C 17) 1.5016 -0.000041 0.0001 1.5017
19. B(C 19,C 18) 1.5318 0.000079 -0.0003 1.5315
20. B(C 20,C 19) 1.5027 0.000031 0.0001 1.5028
21. B(C 21,C 20) 1.3634 0.000088 -0.0001 1.3633
22. B(C 22,C 21) 1.4164 0.000233 -0.0004 1.4160
23. B(C 23,C 22) 1.3927 0.000077 -0.0001 1.3926
24. B(C 24,C 23) 1.3973 0.000216 -0.0005 1.3968
25. B(C 25,C 24) 1.4192 0.000105 -0.0001 1.4191
26. B(C 26,C 25) 1.3683 0.000198 -0.0006 1.3677
27. B(C 27,C 26) 1.4103 -0.000358 0.0002 1.4106
28. B(C 27,C 0) 1.4629 0.000210 -0.0006 1.4622
29. B(C 28,C 27) 1.3800 -0.000030 0.0002 1.3801
30. B(C 29,C 28) 1.4014 0.000126 0.0003 1.4016
31. B(C 29,C 24) 1.4221 -0.000573 0.0003 1.4224
32. B(C 30,C 29) 1.4166 -0.000071 0.0003 1.4169
33. B(C 31,C 30) 1.4412 -0.000057 -0.0001 1.4411
34. B(C 32,C 31) 1.3692 -0.000602 0.0017 1.3709
35. B(C 32,C 5) 1.4616 0.001000 -0.0047 1.4569
36. B(C 33,C 32) 1.4644 -0.000629 0.0017 1.4662
37. B(C 33,C 28) 1.4801 -0.000553 0.0017 1.4817
38. B(C 33,C 2) 1.5547 0.000102 -0.0002 1.5545
39. B(C 34,C 31) 1.4679 -0.000374 0.0014 1.4693
40. B(C 35,C 34) 1.4201 -0.000415 0.0001 1.4202
41. B(C 35,C 10) 1.4098 0.000867 -0.0029 1.4069
42. B(C 35,C 6) 1.4696 0.000762 -0.0029 1.4667
43. B(C 36,C 34) 1.4065 0.000198 -0.0011 1.4054
44. B(C 37,C 36) 1.4213 0.000078 -0.0001 1.4212
45. B(C 37,C 11) 1.3986 -0.000038 0.0002 1.3988
46. B(C 38,C 37) 1.4433 -0.000195 0.0001 1.4434
47. B(C 38,C 14) 1.4014 0.000084 -0.0001 1.4013
48. B(C 39,C 38) 1.4157 -0.000028 -0.0001 1.4157
49. B(C 39,C 17) 1.4026 0.000065 -0.0003 1.4024
50. B(C 40,C 39) 1.4401 -0.000006 0.0003 1.4405
51. B(C 40,C 20) 1.4226 -0.000076 -0.0000 1.4226
52. B(C 41,C 40) 1.3963 -0.000048 -0.0001 1.3962
53. B(C 41,C 36) 1.4324 -0.000401 0.0006 1.4329
54. B(C 42,C 41) 1.4281 0.000163 -0.0002 1.4279
55. B(C 42,C 30) 1.3957 -0.000146 0.0007 1.3964
56. B(C 42,C 22) 1.4257 -0.000411 0.0000 1.4257
57. B(H 43,C 0) 1.0812 0.000054 -0.0002 1.0811
58. B(H 44,C 1) 1.0804 0.000045 -0.0001 1.0802
59. B(H 45,C 2) 1.1016 0.000023 -0.0001 1.1015
60. B(H 46,C 3) 1.0908 -0.000044 0.0002 1.0911
61. B(H 47,C 3) 1.0921 -0.000006 0.0000 1.0921
62. B(H 48,C 4) 1.1050 0.000380 -0.0014 1.1036
63. B(H 49,C 4) 1.0882 0.000022 -0.0002 1.0880
64. B(H 50,C 7) 1.0923 0.000030 -0.0001 1.0922
65. B(H 51,C 7) 1.0957 0.000132 -0.0004 1.0953
66. B(H 52,C 8) 1.0919 -0.000015 0.0001 1.0919
67. B(H 53,C 8) 1.0916 -0.000059 0.0002 1.0918
68. B(H 54,C 9) 1.0978 -0.000061 0.0002 1.0980
69. B(H 55,C 9) 1.0903 0.000043 -0.0002 1.0901
70. B(H 56,C 12) 1.0963 -0.000040 0.0002 1.0965
71. B(H 57,C 12) 1.0916 0.000121 -0.0005 1.0911
72. B(H 58,C 13) 1.0952 0.000017 -0.0001 1.0951
73. B(H 59,C 13) 1.0936 -0.000028 0.0001 1.0937
74. B(H 60,C 15) 1.0811 0.000013 0.0000 1.0812
75. B(H 61,C 16) 1.0810 0.000006 -0.0000 1.0810
76. B(H 62,C 18) 1.0957 0.000029 -0.0001 1.0956
77. B(H 63,C 18) 1.0932 -0.000008 0.0000 1.0932
78. B(H 64,C 19) 1.0925 -0.000025 0.0001 1.0926
79. B(H 65,C 19) 1.0958 0.000033 -0.0001 1.0957
80. B(H 66,C 21) 1.0818 -0.000020 0.0000 1.0818
81. B(H 67,C 23) 1.0811 -0.000035 -0.0000 1.0811
82. B(H 68,C 25) 1.0810 -0.000021 -0.0000 1.0809
83. B(H 69,C 26) 1.0811 0.000027 -0.0001 1.0811
84. B(H 70,C 33) 1.1036 0.000144 -0.0006 1.1030
85. A(C 1,C 0,C 27) 120.94 0.000404 -0.18 120.77
86. A(C 27,C 0,H 43) 118.20 0.000005 0.02 118.21
87. A(C 1,C 0,H 43) 120.39 -0.000431 0.17 120.56
88. A(C 0,C 1,C 2) 120.37 0.000378 -0.19 120.19
89. A(C 0,C 1,H 44) 120.68 -0.000357 0.17 120.85
90. A(C 2,C 1,H 44) 118.35 0.000029 0.00 118.35
91. A(C 33,C 2,H 45) 112.91 0.000739 -0.42 112.49
92. A(C 3,C 2,C 33) 108.67 -0.000132 0.11 108.77
93. A(C 1,C 2,H 45) 105.15 -0.000352 0.17 105.33
94. A(C 1,C 2,C 33) 101.82 -0.000800 0.38 102.21
95. A(C 1,C 2,C 3) 121.29 0.001069 -0.46 120.83
96. A(C 3,C 2,H 45) 107.09 -0.000429 0.16 107.25
97. A(C 2,C 3,C 4) 107.70 0.000073 -0.05 107.65
98. A(C 4,C 3,H 46) 108.03 -0.000331 0.20 108.23
99. A(C 2,C 3,H 47) 107.65 -0.000261 0.15 107.79
100. A(C 4,C 3,H 47) 112.34 0.000329 -0.19 112.14
101. A(C 2,C 3,H 46) 112.65 0.000104 -0.07 112.58
102. A(H 46,C 3,H 47) 108.54 0.000099 -0.04 108.50
103. A(C 3,C 4,H 48) 102.08 -0.002071 1.04 103.11
104. A(C 3,C 4,H 49) 117.40 0.001577 -0.83 116.57
105. A(C 5,C 4,H 48) 105.26 -0.001348 0.72 105.97
106. A(C 3,C 4,C 5) 105.35 0.000130 -0.10 105.25
107. A(H 48,C 4,H 49) 101.53 -0.002829 1.32 102.85
108. A(C 5,C 4,H 49) 122.48 0.002865 -1.20 121.28
109. A(C 4,C 5,C 6) 136.13 0.003388 -1.59 134.54
110. A(C 4,C 5,C 32) 103.08 -0.001721 0.83 103.92
111. A(C 6,C 5,C 32) 110.46 -0.002455 1.10 111.56
112. A(C 7,C 6,C 35) 108.76 -0.000411 0.23 109.00
113. A(C 5,C 6,C 35) 113.75 0.000214 -0.06 113.68
114. A(C 5,C 6,C 7) 120.41 -0.001580 0.75 121.16
115. A(C 6,C 7,H 51) 113.53 -0.000968 0.43 113.96
116. A(C 8,C 7,H 50) 109.91 0.000160 -0.08 109.83
117. A(C 6,C 7,H 50) 110.57 0.000382 -0.16 110.41
118. A(C 6,C 7,C 8) 104.20 0.001586 -0.73 103.46
119. A(H 50,C 7,H 51) 107.42 -0.000453 0.21 107.63
120. A(C 8,C 7,H 51) 111.22 -0.000644 0.30 111.52
121. A(C 7,C 8,C 9) 108.97 -0.000700 0.33 109.30
122. A(C 9,C 8,H 52) 110.08 0.000454 -0.19 109.89
123. A(C 7,C 8,H 52) 111.11 -0.000492 0.19 111.31
124. A(C 9,C 8,H 53) 109.96 -0.000166 0.06 110.02
125. A(H 52,C 8,H 53) 108.53 0.000124 -0.07 108.46
126. A(C 7,C 8,H 53) 108.16 0.000789 -0.33 107.83
127. A(C 8,C 9,H 55) 112.91 0.000797 -0.39 112.52
128. A(C 10,C 9,H 55) 114.70 -0.000839 0.30 115.00
129. A(C 8,C 9,C 10) 111.96 -0.000534 0.35 112.31
130. A(C 10,C 9,H 54) 102.14 0.000596 -0.25 101.88
131. A(C 8,C 9,H 54) 106.77 0.000106 -0.07 106.70
132. A(H 54,C 9,H 55) 107.34 -0.000057 0.02 107.36
133. A(C 11,C 10,C 35) 114.04 -0.001583 0.68 114.73
134. A(C 9,C 10,C 35) 114.96 -0.000586 0.32 115.28
135. A(C 9,C 10,C 11) 122.19 -0.000488 0.39 122.58
136. A(C 10,C 11,C 37) 119.46 -0.000241 0.29 119.75
137. A(C 12,C 11,C 37) 121.72 0.000093 -0.07 121.65
138. A(C 10,C 11,C 12) 117.48 -0.000849 0.34 117.83
139. A(H 56,C 12,H 57) 105.77 -0.000305 0.15 105.92
140. A(C 13,C 12,H 57) 109.86 0.000049 -0.02 109.84
141. A(C 11,C 12,C 13) 116.35 0.000077 -0.02 116.34
142. A(C 11,C 12,H 57) 108.19 -0.000691 0.29 108.49
143. A(C 13,C 12,H 56) 109.11 0.000223 -0.11 109.00
144. A(C 11,C 12,H 56) 107.02 0.000618 -0.28 106.74
145. A(C 12,C 13,C 14) 115.32 0.000026 -0.03 115.29
146. A(H 58,C 13,H 59) 106.43 -0.000029 0.01 106.44
147. A(C 12,C 13,H 59) 109.32 0.000310 -0.11 109.20
148. A(C 14,C 13,H 59) 107.74 0.000211 -0.08 107.66
149. A(C 14,C 13,H 58) 107.92 -0.000181 0.07 107.99
150. A(C 12,C 13,H 58) 109.73 -0.000337 0.15 109.88
151. A(C 13,C 14,C 15) 117.43 0.000017 0.01 117.44
152. A(C 15,C 14,C 38) 119.62 -0.000097 0.03 119.65
153. A(C 13,C 14,C 38) 122.85 0.000037 -0.02 122.83
154. A(C 14,C 15,C 16) 120.89 0.000068 -0.01 120.89
155. A(C 16,C 15,H 60) 119.72 -0.000056 0.01 119.74
156. A(C 14,C 15,H 60) 119.38 -0.000012 -0.01 119.38
157. A(C 15,C 16,H 61) 119.78 -0.000010 0.02 119.80
158. A(C 17,C 16,H 61) 119.53 -0.000001 -0.01 119.52
159. A(C 15,C 16,C 17) 120.69 0.000009 -0.01 120.68
160. A(C 18,C 17,C 39) 122.79 -0.000097 0.06 122.85
161. A(C 16,C 17,C 39) 119.54 -0.000070 0.00 119.54
162. A(C 16,C 17,C 18) 117.64 0.000169 -0.06 117.58
163. A(C 19,C 18,H 62) 108.52 -0.000096 0.05 108.57
164. A(C 19,C 18,H 63) 110.36 0.000076 -0.04 110.32
165. A(H 62,C 18,H 63) 106.07 -0.000127 0.05 106.12
166. A(C 17,C 18,H 63) 108.63 0.000081 -0.05 108.58
167. A(C 17,C 18,H 62) 106.40 -0.000013 0.02 106.41
168. A(C 17,C 18,C 19) 116.32 0.000055 -0.02 116.30
169. A(C 20,C 19,H 65) 106.58 0.000051 -0.02 106.57
170. A(C 20,C 19,H 64) 108.53 0.000190 -0.10 108.43
171. A(C 18,C 19,C 20) 116.34 -0.000018 0.01 116.35
172. A(C 18,C 19,H 64) 110.27 0.000091 -0.04 110.23
173. A(H 64,C 19,H 65) 106.16 -0.000093 0.04 106.20
174. A(C 18,C 19,H 65) 108.44 -0.000236 0.12 108.55
175. A(C 19,C 20,C 21) 117.82 0.000074 -0.02 117.80
176. A(C 21,C 20,C 40) 120.49 0.000124 -0.06 120.43
177. A(C 19,C 20,C 40) 121.64 -0.000182 0.08 121.72
178. A(C 20,C 21,C 22) 122.26 -0.000070 0.01 122.28
179. A(C 22,C 21,H 66) 118.06 0.000102 -0.05 118.01
180. A(C 20,C 21,H 66) 119.65 -0.000011 0.02 119.67
181. A(C 21,C 22,C 23) 121.93 0.000166 -0.12 121.81
182. A(C 23,C 22,C 42) 120.50 0.000062 -0.00 120.49
183. A(C 21,C 22,C 42) 117.53 -0.000213 0.11 117.65
184. A(C 22,C 23,C 24) 121.43 -0.000094 -0.02 121.41
185. A(C 24,C 23,H 67) 119.46 0.000114 -0.00 119.45
186. A(C 22,C 23,H 67) 119.03 0.000023 0.01 119.04
187. A(C 23,C 24,C 29) 118.16 -0.000093 0.08 118.23
188. A(C 23,C 24,C 25) 123.85 0.000286 -0.20 123.66
189. A(C 25,C 24,C 29) 117.96 -0.000179 0.11 118.07
190. A(C 24,C 25,C 26) 122.13 0.000203 -0.11 122.02
191. A(C 26,C 25,H 68) 119.75 -0.000198 0.13 119.88
192. A(C 24,C 25,H 68) 117.98 0.000001 -0.02 117.96
193. A(C 25,C 26,C 27) 120.19 -0.000011 -0.00 120.19
194. A(C 27,C 26,H 69) 119.64 0.000231 -0.08 119.56
195. A(C 25,C 26,H 69) 120.15 -0.000231 0.09 120.24
196. A(C 26,C 27,C 28) 117.78 -0.000323 0.17 117.95
197. A(C 0,C 27,C 28) 115.64 -0.000741 0.31 115.95
198. A(C 0,C 27,C 26) 125.77 0.001051 -0.47 125.30
199. A(C 29,C 28,C 33) 120.90 -0.000077 0.03 120.93
200. A(C 27,C 28,C 33) 115.44 -0.000237 0.15 115.58
201. A(C 27,C 28,C 29) 123.56 0.000380 -0.21 123.35
202. A(C 28,C 29,C 30) 121.08 -0.000009 -0.03 121.06
203. A(C 24,C 29,C 30) 120.88 0.000115 -0.02 120.85
204. A(C 24,C 29,C 28) 117.92 -0.000043 0.02 117.95
205. A(C 31,C 30,C 42) 120.08 0.000031 0.04 120.13
206. A(C 29,C 30,C 42) 120.04 0.000038 -0.06 119.98
207. A(C 29,C 30,C 31) 119.88 -0.000063 0.02 119.89
208. A(C 32,C 31,C 34) 122.12 -0.000116 0.11 122.22
209. A(C 30,C 31,C 34) 119.45 0.000298 -0.18 119.27
210. A(C 30,C 31,C 32) 118.23 -0.000334 0.16 118.38
211. A(C 31,C 32,C 33) 124.22 0.000573 -0.21 124.01
212. A(C 5,C 32,C 33) 120.42 -0.000432 0.19 120.60
213. A(C 5,C 32,C 31) 108.64 0.000583 -0.31 108.33
214. A(C 28,C 33,C 32) 113.60 -0.000238 0.11 113.71
215. A(C 2,C 33,C 32) 113.61 0.000635 -0.30 113.31
216. A(C 2,C 33,C 28) 107.11 0.000960 -0.45 106.66
217. A(C 32,C 33,H 70) 108.16 -0.000923 0.41 108.57
218. A(C 28,C 33,H 70) 109.87 -0.000108 0.05 109.93
219. A(C 2,C 33,H 70) 104.03 -0.000348 0.18 104.21
220. A(C 35,C 34,C 36) 118.58 0.000132 -0.02 118.56
221. A(C 31,C 34,C 36) 118.91 -0.000403 0.16 119.07
222. A(C 31,C 34,C 35) 120.77 -0.000284 0.12 120.89
223. A(C 10,C 35,C 34) 119.05 -0.000516 0.31 119.36
224. A(C 6,C 35,C 34) 110.18 -0.000441 0.17 110.35
225. A(C 6,C 35,C 10) 121.80 -0.000835 0.39 122.20
226. A(C 37,C 36,C 41) 120.18 -0.000002 -0.03 120.14
227. A(C 34,C 36,C 41) 120.73 0.000239 -0.02 120.71
228. A(C 34,C 36,C 37) 118.91 -0.000334 0.10 119.01
229. A(C 36,C 37,C 38) 119.26 0.000018 0.02 119.28
230. A(C 11,C 37,C 38) 120.45 0.000095 -0.03 120.42
231. A(C 11,C 37,C 36) 119.31 -0.000286 0.09 119.40
232. A(C 37,C 38,C 39) 119.66 -0.000092 0.04 119.70
233. A(C 14,C 38,C 39) 119.37 0.000031 -0.03 119.34
234. A(C 14,C 38,C 37) 120.66 -0.000006 0.02 120.68
235. A(C 38,C 39,C 40) 120.11 0.000066 -0.05 120.06
236. A(C 17,C 39,C 40) 120.03 -0.000113 0.03 120.06
237. A(C 17,C 39,C 38) 119.62 0.000015 0.03 119.65
238. A(C 39,C 40,C 41) 119.93 -0.000121 0.03 119.97
239. A(C 20,C 40,C 41) 119.34 -0.000098 0.04 119.38
240. A(C 20,C 40,C 39) 120.55 0.000186 -0.06 120.48
241. A(C 40,C 41,C 42) 119.90 -0.000141 0.07 119.97
242. A(C 36,C 41,C 42) 119.87 0.000058 -0.08 119.79
243. A(C 36,C 41,C 40) 120.22 0.000068 0.02 120.24
244. A(C 30,C 42,C 41) 120.81 -0.000253 0.08 120.89
245. A(C 22,C 42,C 41) 120.21 0.000293 -0.12 120.08
246. A(C 22,C 42,C 30) 118.97 -0.000059 0.05 119.02
247. D(C 2,C 1,C 0,C 27) 7.66 0.001880 -0.85 6.81
248. D(H 44,C 1,C 0,C 27) -163.30 0.001506 -0.75 -164.05
249. D(H 44,C 1,C 0,H 43) 8.70 0.001314 -0.65 8.05
250. D(C 2,C 1,C 0,H 43) 179.66 0.001689 -0.75 178.91
251. D(C 3,C 2,C 1,H 44) -32.71 -0.001870 1.03 -31.68
252. D(C 33,C 2,C 1,C 0) 35.47 -0.002007 0.92 36.39
253. D(C 33,C 2,C 1,H 44) -153.36 -0.001676 0.84 -152.52
254. D(H 45,C 2,C 1,H 44) 88.69 -0.002024 1.08 89.76
255. D(H 45,C 2,C 1,C 0) -82.48 -0.002355 1.16 -81.32
256. D(C 3,C 2,C 1,C 0) 156.12 -0.002200 1.11 157.23
257. D(H 46,C 3,C 2,C 33) -174.26 0.002483 -1.15 -175.41
258. D(C 4,C 3,C 2,C 33) -55.24 0.002183 -0.97 -56.21
259. D(C 4,C 3,C 2,C 1) -172.52 0.002644 -1.27 -173.79
260. D(H 47,C 3,C 2,C 33) 66.11 0.002469 -1.15 64.96
261. D(H 46,C 3,C 2,C 1) 68.45 0.002943 -1.44 67.01
262. D(H 47,C 3,C 2,H 45) -171.63 0.003028 -1.49 -173.12
263. D(C 4,C 3,C 2,H 45) 67.03 0.002742 -1.32 65.71
264. D(H 47,C 3,C 2,C 1) -51.17 0.002930 -1.44 -52.62
265. D(H 46,C 3,C 2,H 45) -52.00 0.003042 -1.49 -53.50
266. D(H 48,C 4,C 3,C 2) -35.34 0.002599 -1.37 -36.71
267. D(C 5,C 4,C 3,C 2) 74.40 0.000413 -0.25 74.15
268. D(H 48,C 4,C 3,H 47) -153.71 0.002681 -1.42 -155.13
269. D(H 49,C 4,C 3,C 2) -145.29 0.006643 -3.23 -148.51
270. D(H 49,C 4,C 3,H 46) -23.35 0.006619 -3.23 -26.57
271. D(H 49,C 4,C 3,H 47) 96.34 0.006725 -3.28 93.07
272. D(C 5,C 4,C 3,H 46) -163.66 0.000389 -0.25 -163.91
273. D(C 5,C 4,C 3,H 47) -43.97 0.000495 -0.30 -44.27
274. D(H 48,C 4,C 3,H 46) 86.60 0.002575 -1.37 85.23
275. D(C 6,C 5,C 4,H 48) -101.71 -0.001630 0.83 -100.87
276. D(C 6,C 5,C 4,H 49) 13.08 -0.004794 2.50 15.58
277. D(C 6,C 5,C 4,C 3) 150.85 0.001107 -0.53 150.32
278. D(C 32,C 5,C 4,H 48) 37.73 -0.004763 2.26 39.99
279. D(C 32,C 5,C 4,H 49) 152.51 -0.007927 3.93 156.44
280. D(C 32,C 5,C 4,C 3) -69.72 -0.002026 0.90 -68.81
281. D(C 35,C 6,C 5,C 4) 68.56 -0.004613 2.11 70.67
282. D(C 35,C 6,C 5,C 32) -68.90 -0.001728 0.78 -68.12
283. D(C 7,C 6,C 5,C 4) -159.71 -0.006780 3.21 -156.49
284. D(C 7,C 6,C 5,C 32) 62.84 -0.003895 1.88 64.71
285. D(H 51,C 7,C 6,C 35) 59.17 0.000992 -0.54 58.63
286. D(H 50,C 7,C 6,C 5) 46.15 0.001781 -0.99 45.17
287. D(C 8,C 7,C 6,C 35) -61.98 0.001273 -0.67 -62.65
288. D(C 8,C 7,C 6,C 5) 164.19 0.003043 -1.57 162.62
289. D(H 51,C 7,C 6,C 5) -74.66 0.002762 -1.44 -76.10
290. D(H 50,C 7,C 6,C 35) 179.98 0.000011 -0.09 179.89
291. D(H 53,C 8,C 7,H 51) -173.18 -0.000013 0.05 -173.13
292. D(H 53,C 8,C 7,H 50) 67.99 0.000851 -0.35 67.65
293. D(H 52,C 8,C 7,H 51) 67.80 -0.000367 0.22 68.02
294. D(H 52,C 8,C 7,C 6) -169.52 -0.000899 0.44 -169.08
295. D(H 52,C 8,C 7,H 50) -51.03 0.000497 -0.18 -51.21
296. D(C 9,C 8,C 7,H 51) -53.66 -0.000155 0.12 -53.55
297. D(H 53,C 8,C 7,C 6) -50.50 -0.000545 0.27 -50.23
298. D(C 9,C 8,C 7,H 50) -172.49 0.000709 -0.28 -172.77
299. D(C 9,C 8,C 7,C 6) 69.02 -0.000686 0.34 69.36
300. D(H 55,C 9,C 8,H 53) -68.41 -0.000852 0.54 -67.87
301. D(H 55,C 9,C 8,C 7) 173.20 -0.001294 0.71 173.90
302. D(H 55,C 9,C 8,H 52) 51.11 -0.000519 0.38 51.49
303. D(H 54,C 9,C 8,H 52) -66.62 -0.000965 0.63 -66.00
304. D(H 54,C 9,C 8,H 53) 173.85 -0.001298 0.79 174.65
305. D(C 10,C 9,C 8,H 53) 62.86 -0.001804 0.95 63.81
306. D(H 54,C 9,C 8,C 7) 55.46 -0.001740 0.96 56.42
307. D(C 10,C 9,C 8,H 52) -177.62 -0.001471 0.79 -176.83
308. D(C 10,C 9,C 8,C 7) -55.53 -0.002246 1.12 -54.41
309. D(C 11,C 10,C 9,C 8) -179.26 0.000397 -0.28 -179.54
310. D(C 11,C 10,C 9,H 54) 66.85 0.000176 -0.21 66.63
311. D(C 35,C 10,C 9,H 55) 165.61 0.005485 -2.71 162.90
312. D(C 35,C 10,C 9,C 8) 35.25 0.005618 -2.78 32.48
313. D(C 11,C 10,C 9,H 55) -48.91 0.000264 -0.21 -49.11
314. D(C 35,C 10,C 9,H 54) -78.64 0.005397 -2.71 -81.35
315. D(C 37,C 11,C 10,C 35) 34.48 0.005190 -2.50 31.98
316. D(C 37,C 11,C 10,C 9) -111.30 0.010060 -4.86 -116.15
317. D(C 12,C 11,C 10,C 35) -158.49 0.000446 -0.24 -158.73
318. D(C 12,C 11,C 10,C 9) 55.74 0.005317 -2.59 53.14
319. D(H 57,C 12,C 11,C 37) 143.16 -0.001737 0.83 144.00
320. D(H 57,C 12,C 11,C 10) -23.56 0.003170 -1.55 -25.11
321. D(H 56,C 12,C 11,C 37) -103.27 -0.002115 1.01 -102.26
322. D(H 56,C 12,C 11,C 10) 90.01 0.002792 -1.38 88.63
323. D(C 13,C 12,C 11,C 37) 18.98 -0.001292 0.63 19.62
324. D(C 13,C 12,C 11,C 10) -147.74 0.003616 -1.75 -149.49
325. D(H 59,C 13,C 12,H 56) -17.59 0.001391 -0.70 -18.29
326. D(H 58,C 13,C 12,H 57) -18.43 0.001228 -0.63 -19.06
327. D(H 58,C 13,C 12,H 56) -133.96 0.001440 -0.73 -134.69
328. D(H 58,C 13,C 12,C 11) 104.89 0.000395 -0.26 104.64
329. D(H 59,C 13,C 12,C 11) -138.74 0.000347 -0.23 -138.97
330. D(C 14,C 13,C 12,H 57) -140.52 0.001712 -0.81 -141.34
331. D(C 14,C 13,C 12,H 56) 103.95 0.001924 -0.92 103.03
332. D(H 59,C 13,C 12,H 57) 97.94 0.001179 -0.60 97.34
333. D(C 14,C 13,C 12,C 11) -17.20 0.000880 -0.44 -17.64
334. D(C 38,C 14,C 13,H 58) -114.56 0.000608 -0.22 -114.78
335. D(C 38,C 14,C 13,H 59) 130.88 0.000627 -0.22 130.66
336. D(C 15,C 14,C 13,H 58) 61.75 -0.000170 0.12 61.87
337. D(C 15,C 14,C 13,H 59) -52.81 -0.000151 0.12 -52.69
338. D(C 38,C 14,C 13,C 12) 8.49 0.000046 0.01 8.50
339. D(C 15,C 14,C 13,C 12) -175.19 -0.000732 0.35 -174.84
340. D(H 60,C 15,C 14,C 38) 177.86 -0.000325 0.15 178.00
341. D(H 60,C 15,C 14,C 13) 1.42 0.000423 -0.18 1.24
342. D(C 16,C 15,C 14,C 38) -2.09 0.000086 -0.03 -2.12
343. D(C 16,C 15,C 14,C 13) -178.53 0.000833 -0.36 -178.89
344. D(H 61,C 16,C 15,C 14) -177.52 -0.000062 0.00 -177.52
345. D(C 17,C 16,C 15,H 60) -177.03 0.000772 -0.34 -177.37
346. D(C 17,C 16,C 15,C 14) 2.92 0.000360 -0.16 2.76
347. D(H 61,C 16,C 15,H 60) 2.53 0.000350 -0.18 2.35
348. D(C 39,C 17,C 16,H 61) -178.84 0.000104 -0.04 -178.88
349. D(C 39,C 17,C 16,C 15) 0.72 -0.000318 0.12 0.84
350. D(C 18,C 17,C 16,H 61) 3.23 0.000024 -0.03 3.20
351. D(C 18,C 17,C 16,C 15) -177.21 -0.000397 0.13 -177.08
352. D(H 63,C 18,C 17,C 39) 135.35 0.000852 -0.44 134.91
353. D(H 62,C 18,C 17,C 39) -110.85 0.000737 -0.39 -111.24
354. D(H 62,C 18,C 17,C 16) 67.01 0.000820 -0.40 66.61
355. D(H 63,C 18,C 17,C 16) -46.79 0.000935 -0.45 -47.25
356. D(C 19,C 18,C 17,C 39) 10.15 0.000639 -0.32 9.82
357. D(C 19,C 18,C 17,C 16) -172.00 0.000722 -0.34 -172.33
358. D(H 65,C 19,C 18,H 63) 118.78 -0.000332 0.17 118.95
359. D(H 65,C 19,C 18,C 17) -116.90 -0.000113 0.05 -116.85
360. D(H 64,C 19,C 18,H 63) 2.94 -0.000136 0.07 3.02
361. D(H 64,C 19,C 18,H 62) -112.88 0.000029 0.00 -112.88
362. D(H 64,C 19,C 18,C 17) 127.26 0.000083 -0.05 127.22
363. D(C 20,C 19,C 18,H 63) -121.17 -0.000458 0.24 -120.93
364. D(H 65,C 19,C 18,H 62) 2.96 -0.000167 0.10 3.05
365. D(C 20,C 19,C 18,H 62) 123.01 -0.000293 0.17 123.17
366. D(C 20,C 19,C 18,C 17) 3.15 -0.000239 0.12 3.27
367. D(C 40,C 20,C 19,H 65) 106.93 -0.000592 0.31 107.25
368. D(C 40,C 20,C 19,H 64) -139.11 -0.000583 0.30 -138.81
369. D(C 40,C 20,C 19,C 18) -14.11 -0.000315 0.17 -13.94
370. D(C 21,C 20,C 19,H 65) -70.66 -0.001004 0.47 -70.18
371. D(C 21,C 20,C 19,H 64) 43.30 -0.000995 0.46 43.76
372. D(C 21,C 20,C 19,C 18) 168.30 -0.000727 0.33 168.63
373. D(C 22,C 21,C 20,C 19) 176.14 0.001162 -0.51 175.62
374. D(H 66,C 21,C 20,C 40) -179.60 -0.000015 -0.04 -179.64
375. D(H 66,C 21,C 20,C 19) -1.98 0.000384 -0.19 -2.18
376. D(C 22,C 21,C 20,C 40) -1.49 0.000763 -0.36 -1.84
377. D(C 42,C 22,C 21,H 66) 174.99 -0.000734 0.39 175.38
378. D(C 42,C 22,C 21,C 20) -3.16 -0.001498 0.70 -2.46
379. D(C 23,C 22,C 21,H 66) -2.81 -0.001186 0.59 -2.22
380. D(C 23,C 22,C 21,C 20) 179.04 -0.001951 0.90 179.95
381. D(H 67,C 23,C 22,C 42) -176.96 0.000228 -0.15 -177.11
382. D(H 67,C 23,C 22,C 21) 0.78 0.000688 -0.36 0.42
383. D(C 24,C 23,C 22,C 42) -0.17 0.001118 -0.53 -0.70
384. D(C 24,C 23,C 22,C 21) 177.57 0.001577 -0.73 176.83
385. D(C 29,C 24,C 23,H 67) 175.60 -0.000952 0.48 176.08
386. D(C 29,C 24,C 23,C 22) -1.18 -0.001842 0.86 -0.32
387. D(C 25,C 24,C 23,H 67) -2.35 -0.001435 0.72 -1.63
388. D(C 25,C 24,C 23,C 22) -179.13 -0.002325 1.10 -178.02
389. D(H 68,C 25,C 24,C 29) -180.00 0.000846 -0.43 -180.42
390. D(H 68,C 25,C 24,C 23) -2.05 0.001329 -0.67 -2.71
391. D(C 26,C 25,C 24,C 29) -4.30 0.000937 -0.46 -4.76
392. D(C 26,C 25,C 24,C 23) 173.65 0.001421 -0.70 172.95
393. D(H 69,C 26,C 25,H 68) -3.48 -0.000979 0.49 -2.99
394. D(H 69,C 26,C 25,C 24) -179.10 -0.001081 0.54 -178.57
395. D(C 27,C 26,C 25,H 68) 174.85 -0.001431 0.67 175.52
396. D(C 27,C 26,C 25,C 24) -0.77 -0.001533 0.71 -0.06
397. D(C 28,C 27,C 26,H 69) -175.36 0.000249 -0.12 -175.49
398. D(C 28,C 27,C 26,C 25) 6.29 0.000706 -0.30 6.00
399. D(C 0,C 27,C 26,H 69) 15.39 0.000430 -0.23 15.16
400. D(C 0,C 27,C 26,C 25) -162.96 0.000887 -0.41 -163.36
401. D(C 28,C 27,C 0,H 43) 165.78 -0.000431 0.15 165.92
402. D(C 28,C 27,C 0,C 1) -22.05 -0.000653 0.26 -21.79
403. D(C 26,C 27,C 0,H 43) -24.77 -0.000574 0.25 -24.52
404. D(C 26,C 27,C 0,C 1) 147.40 -0.000796 0.36 147.76
405. D(C 33,C 28,C 27,C 26) 176.80 -0.000491 0.22 177.02
406. D(C 33,C 28,C 27,C 0) -12.87 -0.000464 0.24 -12.63
407. D(C 29,C 28,C 27,C 26) -6.99 0.000645 -0.34 -7.33
408. D(C 29,C 28,C 27,C 0) 163.35 0.000672 -0.33 163.02
409. D(C 30,C 29,C 28,C 33) 1.87 -0.001042 0.49 2.35
410. D(C 30,C 29,C 28,C 27) -174.15 -0.002234 1.08 -173.07
411. D(C 24,C 29,C 28,C 33) 177.98 -0.000001 -0.02 177.96
412. D(C 24,C 29,C 28,C 27) 1.96 -0.001192 0.57 2.54
413. D(C 30,C 29,C 24,C 25) 179.81 0.001428 -0.67 179.14
414. D(C 30,C 29,C 24,C 23) 1.74 0.000964 -0.44 1.30
415. D(C 28,C 29,C 24,C 25) 3.69 0.000393 -0.17 3.52
416. D(C 28,C 29,C 24,C 23) -174.38 -0.000070 0.06 -174.32
417. D(C 42,C 30,C 29,C 28) 175.05 0.001714 -0.84 174.21
418. D(C 42,C 30,C 29,C 24) -0.95 0.000648 -0.32 -1.27
419. D(C 31,C 30,C 29,C 28) -4.71 -0.000015 -0.01 -4.73
420. D(C 31,C 30,C 29,C 24) 179.29 -0.001082 0.51 179.79
421. D(C 34,C 31,C 30,C 42) 1.79 0.000772 -0.36 1.43
422. D(C 34,C 31,C 30,C 29) -178.45 0.002503 -1.18 -179.63
423. D(C 32,C 31,C 30,C 42) 176.71 -0.001133 0.59 177.30
424. D(C 32,C 31,C 30,C 29) -3.52 0.000597 -0.23 -3.76
425. D(C 33,C 32,C 31,C 34) -169.99 -0.001907 0.89 -169.09
426. D(C 33,C 32,C 31,C 30) 15.23 0.000031 -0.06 15.17
427. D(C 5,C 32,C 31,C 34) -18.87 -0.000607 0.28 -18.59
428. D(C 5,C 32,C 31,C 30) 166.35 0.001331 -0.67 165.68
429. D(C 33,C 32,C 5,C 6) -151.48 0.002801 -1.27 -152.76
430. D(C 33,C 32,C 5,C 4) 57.27 0.002373 -1.04 56.23
431. D(C 31,C 32,C 5,C 6) 56.11 0.001233 -0.56 55.55
432. D(C 31,C 32,C 5,C 4) -95.14 0.000805 -0.33 -95.47
433. D(H 70,C 33,C 32,C 5) 72.50 -0.001824 0.87 73.37
434. D(C 28,C 33,C 32,C 31) -17.30 -0.001029 0.50 -16.79
435. D(C 28,C 33,C 32,C 5) -165.24 -0.002787 1.33 -163.91
436. D(C 2,C 33,C 32,C 5) -42.45 -0.001169 0.56 -41.89
437. D(H 70,C 33,C 28,C 29) 129.55 -0.000019 -0.01 129.54
438. D(H 70,C 33,C 28,C 27) -54.13 0.001104 -0.56 -54.69
439. D(C 32,C 33,C 28,C 29) 8.24 0.001414 -0.67 7.57
440. D(C 32,C 33,C 28,C 27) -175.44 0.002537 -1.22 -176.66
441. D(C 2,C 33,C 28,C 29) -118.06 0.000020 0.00 -118.06
442. D(C 2,C 33,C 28,C 27) 58.27 0.001143 -0.55 57.72
443. D(H 70,C 33,C 2,H 45) 162.74 -0.000098 0.07 162.80
444. D(H 70,C 33,C 2,C 3) -78.60 -0.000265 0.08 -78.52
445. D(H 70,C 33,C 2,C 1) 50.50 0.000448 -0.18 50.33
446. D(C 32,C 33,C 2,H 45) -79.88 -0.001103 0.53 -79.35
447. D(C 32,C 33,C 2,C 3) 38.78 -0.001270 0.55 39.32
448. D(C 2,C 33,C 32,C 31) 105.49 0.000589 -0.27 105.22
449. D(C 32,C 33,C 2,C 1) 167.88 -0.000557 0.29 168.17
450. D(C 28,C 33,C 2,H 45) 46.41 -0.000227 0.10 46.51
451. D(C 28,C 33,C 2,C 3) 165.07 -0.000395 0.12 165.19
452. D(H 70,C 33,C 32,C 31) -139.56 -0.000066 0.04 -139.52
453. D(C 28,C 33,C 2,C 1) -65.83 0.000318 -0.14 -65.97
454. D(C 36,C 34,C 31,C 32) -173.44 0.001531 -0.74 -174.18
455. D(C 36,C 34,C 31,C 30) 1.28 -0.000462 0.25 1.53
456. D(C 35,C 34,C 31,C 32) -8.68 -0.000828 0.35 -8.33
457. D(C 35,C 34,C 31,C 30) 166.04 -0.002821 1.34 167.38
458. D(C 10,C 35,C 34,C 31) -147.62 0.003705 -1.69 -149.31
459. D(C 6,C 35,C 34,C 36) 165.01 -0.001881 0.91 165.92
460. D(C 6,C 35,C 34,C 31) 0.20 0.000551 -0.21 -0.00
461. D(C 34,C 35,C 10,C 11) -36.79 -0.004077 1.93 -34.86
462. D(C 34,C 35,C 10,C 9) 111.54 -0.008515 4.14 115.68
463. D(C 6,C 35,C 10,C 11) 179.23 -0.000690 0.35 179.58
464. D(C 6,C 35,C 10,C 9) -32.44 -0.005128 2.56 -29.88
465. D(C 34,C 35,C 6,C 7) -99.70 0.004185 -2.02 -101.72
466. D(C 34,C 35,C 6,C 5) 37.48 0.001663 -0.77 36.71
467. D(C 10,C 35,C 6,C 7) 47.09 0.001053 -0.53 46.56
468. D(C 10,C 35,C 34,C 36) 17.18 0.001274 -0.57 16.62
469. D(C 10,C 35,C 6,C 5) -175.73 -0.001468 0.72 -175.01
470. D(C 41,C 36,C 34,C 35) -169.21 0.002281 -1.10 -170.31
471. D(C 41,C 36,C 34,C 31) -4.12 -0.000088 -0.01 -4.13
472. D(C 37,C 36,C 34,C 35) 5.95 0.000968 -0.46 5.49
473. D(C 37,C 36,C 34,C 31) 171.04 -0.001401 0.63 171.67
474. D(C 38,C 37,C 36,C 34) -177.04 0.000977 -0.50 -177.54
475. D(C 11,C 37,C 36,C 41) 166.91 -0.001293 0.58 167.49
476. D(C 11,C 37,C 36,C 34) -8.28 0.000000 -0.06 -8.34
477. D(C 38,C 37,C 11,C 12) -10.41 0.000728 -0.35 -10.77
478. D(C 38,C 37,C 11,C 10) 156.05 -0.004351 2.09 158.14
479. D(C 36,C 37,C 11,C 12) -179.04 0.001727 -0.81 -179.85
480. D(C 38,C 37,C 36,C 41) -1.85 -0.000316 0.13 -1.72
481. D(C 36,C 37,C 11,C 10) -12.57 -0.003352 1.64 -10.94
482. D(C 39,C 38,C 37,C 36) -4.69 -0.000072 0.05 -4.65
483. D(C 39,C 38,C 37,C 11) -173.32 0.000960 -0.42 -173.74
484. D(C 14,C 38,C 37,C 36) 168.94 -0.000767 0.35 169.29
485. D(C 14,C 38,C 37,C 11) 0.31 0.000266 -0.12 0.19
486. D(C 39,C 38,C 14,C 15) -2.28 -0.000557 0.25 -2.03
487. D(C 39,C 38,C 14,C 13) 173.95 -0.001348 0.60 174.55
488. D(C 37,C 38,C 14,C 15) -175.93 0.000143 -0.06 -175.99
489. D(C 37,C 38,C 14,C 13) 0.30 -0.000648 0.29 0.59
490. D(C 40,C 39,C 38,C 14) -168.45 0.000971 -0.43 -168.88
491. D(C 17,C 39,C 38,C 37) 179.56 -0.000091 0.02 179.58
492. D(C 17,C 39,C 38,C 14) 5.85 0.000597 -0.28 5.57
493. D(C 40,C 39,C 17,C 18) -12.96 -0.000432 0.23 -12.73
494. D(C 40,C 39,C 17,C 16) 169.23 -0.000522 0.24 169.47
495. D(C 38,C 39,C 17,C 18) 172.75 -0.000068 0.08 172.83
496. D(C 40,C 39,C 38,C 37) 5.27 0.000284 -0.13 5.14
497. D(C 38,C 39,C 17,C 16) -5.07 -0.000157 0.09 -4.97
498. D(C 41,C 40,C 20,C 21) 4.81 0.000543 -0.26 4.56
499. D(C 41,C 40,C 20,C 19) -172.72 0.000121 -0.09 -172.80
500. D(C 39,C 40,C 20,C 21) -170.24 0.000985 -0.45 -170.69
501. D(C 39,C 40,C 20,C 19) 12.23 0.000564 -0.29 11.95
502. D(C 41,C 40,C 39,C 38) 0.79 -0.000112 0.04 0.83
503. D(C 41,C 40,C 39,C 17) -173.48 0.000257 -0.12 -173.59
504. D(C 20,C 40,C 39,C 38) 175.81 -0.000556 0.24 176.05
505. D(C 20,C 40,C 39,C 17) 1.54 -0.000187 0.08 1.63
506. D(C 42,C 41,C 40,C 39) 171.72 -0.001461 0.68 172.40
507. D(C 42,C 41,C 40,C 20) -3.37 -0.001037 0.49 -2.88
508. D(C 36,C 41,C 40,C 39) -7.41 -0.000292 0.15 -7.26
509. D(C 36,C 41,C 40,C 20) 177.51 0.000132 -0.05 177.46
510. D(C 42,C 41,C 36,C 37) -171.16 0.001683 -0.77 -171.93
511. D(C 42,C 41,C 36,C 34) 3.94 0.000337 -0.11 3.83
512. D(C 40,C 41,C 36,C 37) 7.97 0.000512 -0.24 7.74
513. D(C 40,C 41,C 36,C 34) -176.93 -0.000833 0.42 -176.51
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000007 -0.01 -0.80
515. D(C 22,C 42,C 41,C 40) -1.30 0.000263 -0.13 -1.43
516. D(C 22,C 42,C 41,C 36) 177.82 -0.000902 0.40 178.22
517. D(C 41,C 42,C 30,C 31) -2.03 -0.000540 0.24 -1.79
518. D(C 41,C 42,C 30,C 29) 178.21 -0.002273 1.07 179.28
519. D(C 22,C 42,C 30,C 31) 179.34 0.000339 -0.16 179.18
520. D(C 22,C 42,C 30,C 29) -0.42 -0.001394 0.66 0.24
521. D(C 41,C 42,C 22,C 23) -177.65 0.001420 -0.65 -178.31
522. D(C 41,C 42,C 22,C 21) 4.51 0.000972 -0.45 4.06
523. D(C 30,C 42,C 22,C 23) 0.99 0.000539 -0.25 0.74
524. D(C 30,C 42,C 41,C 40) -179.92 0.001158 -0.54 -180.46
525. D(C 30,C 42,C 22,C 21) -176.85 0.000091 -0.04 -176.89
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.963224 -2.625252 4.106897
C 5.793297 -1.460692 3.464669
C 6.981523 -0.559055 3.194033
C 6.942274 0.475619 2.058626
C 8.358384 1.113696 1.951566
C 9.214663 0.064853 1.313616
C 10.338023 0.089216 0.492918
C 10.677230 -1.083482 -0.409763
C 11.667909 -0.481715 -1.421007
C 12.976274 -0.161641 -0.712981
C 12.772357 0.722664 0.493936
C 13.839833 1.159709 1.302840
C 14.996008 1.843587 0.628126
C 16.364387 1.668788 1.285105
C 16.335952 1.201576 2.712642
C 17.541503 1.133190 3.384306
C 17.600807 0.690705 4.694079
C 16.462262 0.253142 5.342452
C 16.593702 -0.148312 6.783502
C 15.362495 -0.797948 7.421812
C 14.186255 -1.030916 6.515942
C 13.171184 -1.813422 6.980421
C 11.979381 -2.021446 6.244672
C 10.948899 -2.823797 6.727963
C 9.750583 -2.971129 6.025614
C 8.655188 -3.743160 6.492500
C 7.448084 -3.752036 5.849624
C 7.258852 -2.978293 4.685513
C 8.354248 -2.325448 4.157493
C 9.600666 -2.271294 4.796337
C 10.650136 -1.468494 4.284601
C 10.477629 -0.771959 3.034792
C 9.317472 -0.971603 2.332285
C 8.111460 -1.584546 2.897480
C 11.577884 0.050129 2.512635
C 11.557264 0.532797 1.177070
C 12.784843 0.110989 3.230190
C 13.905239 0.756855 2.640776
C 15.162463 0.776180 3.349511
C 15.238216 0.241742 4.658215
C 14.094990 -0.417397 5.235699
C 12.916694 -0.544477 4.497587
C 11.840650 -1.335935 5.002286
H 5.117692 -3.264780 4.318487
H 4.803201 -1.079117 3.262110
H 7.148508 -0.007740 4.132951
H 6.221677 1.273655 2.243781
H 6.655009 -0.044974 1.142590
H 8.685620 1.174252 3.003760
H 8.399389 2.150654 1.624811
H 9.783618 -1.434429 -0.930581
H 11.111522 -1.939639 0.117598
H 11.852463 -1.166376 -2.251362
H 11.224802 0.433187 -1.819285
H 13.323207 -1.096249 -0.252760
H 13.753759 0.169728 -1.401457
H 14.752311 2.912008 0.590066
H 15.038105 1.509039 -0.409554
H 16.966162 0.958321 0.708574
H 16.900617 2.621623 1.258480
H 18.448618 1.432038 2.877613
H 18.547472 0.682193 5.215968
H 16.833665 0.765224 7.338745
H 17.463683 -0.802498 6.884911
H 15.634922 -1.748940 7.885728
H 15.008792 -0.152253 8.233258
H 13.250833 -2.269374 7.958197
H 11.059974 -3.295082 7.694610
H 8.773546 -4.279805 7.423320
H 6.625729 -4.332868 6.243420
H 7.673410 -2.259298 2.142838
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.268861 -4.961007 7.760910
1 C 6.0000 0 12.011 10.947745 -2.760308 6.547276
2 C 6.0000 0 12.011 13.193167 -1.056460 6.035847
3 C 6.0000 0 12.011 13.118997 0.898789 3.890240
4 C 6.0000 0 12.011 15.795057 2.104580 3.687926
5 C 6.0000 0 12.011 17.413189 0.122554 2.482375
6 C 6.0000 0 12.011 19.536032 0.168594 0.931481
7 C 6.0000 0 12.011 20.177040 -2.047484 -0.774341
8 C 6.0000 0 12.011 22.049153 -0.910310 -2.685315
9 C 6.0000 0 12.011 24.521603 -0.305457 -1.347338
10 C 6.0000 0 12.011 24.136258 1.365637 0.933404
11 C 6.0000 0 12.011 26.153494 2.191532 2.462011
12 C 6.0000 0 12.011 28.338347 3.483875 1.186986
13 C 6.0000 0 12.011 30.924210 3.153552 2.428497
14 C 6.0000 0 12.011 30.870476 2.270650 5.126151
15 C 6.0000 0 12.011 33.148637 2.141419 6.395411
16 C 6.0000 0 12.011 33.260704 1.305244 8.870524
17 C 6.0000 0 12.011 31.109167 0.478370 10.095772
18 C 6.0000 0 12.011 31.357552 -0.280269 12.818961
19 C 6.0000 0 12.011 29.030908 -1.507904 14.025192
20 C 6.0000 0 12.011 26.808138 -1.948148 12.313345
21 C 6.0000 0 12.011 24.889930 -3.426871 13.191084
22 C 6.0000 0 12.011 22.637748 -3.819980 11.800721
23 C 6.0000 0 12.011 20.690421 -5.336203 12.714008
24 C 6.0000 0 12.011 18.425931 -5.614620 11.386761
25 C 6.0000 0 12.011 16.355934 -7.073547 12.269047
26 C 6.0000 0 12.011 14.074839 -7.090320 11.054186
27 C 6.0000 0 12.011 13.717243 -5.628157 8.854335
28 C 6.0000 0 12.011 15.787240 -4.394459 7.856523
29 C 6.0000 0 12.011 18.142629 -4.292124 9.063763
30 C 6.0000 0 12.011 20.125841 -2.775051 8.096722
31 C 6.0000 0 12.011 19.799849 -1.458792 5.734926
32 C 6.0000 0 12.011 17.607470 -1.836064 4.407380
33 C 6.0000 0 12.011 15.328439 -2.994358 5.475443
34 C 6.0000 0 12.011 21.879029 0.094731 4.748193
35 C 6.0000 0 12.011 21.840064 1.006841 2.224340
36 C 6.0000 0 12.011 24.159851 0.209739 6.104174
37 C 6.0000 0 12.011 26.277094 1.430248 4.990344
38 C 6.0000 0 12.011 28.652903 1.466767 6.329659
39 C 6.0000 0 12.011 28.796056 0.456827 8.802750
40 C 6.0000 0 12.011 26.635671 -0.788767 9.894037
41 C 6.0000 0 12.011 24.409014 -1.028913 8.499209
42 C 6.0000 0 12.011 22.375585 -2.524551 9.452950
43 H 1.0000 0 1.008 9.671037 -6.169540 8.160758
44 H 1.0000 0 1.008 9.076735 -2.039235 6.164495
45 H 1.0000 0 1.008 13.508721 -0.014626 7.810145
46 H 1.0000 0 1.008 11.757265 2.406858 4.240132
47 H 1.0000 0 1.008 12.576145 -0.084989 2.159182
48 H 1.0000 0 1.008 16.413444 2.219015 5.676284
49 H 1.0000 0 1.008 15.872544 4.064147 3.070449
50 H 1.0000 0 1.008 18.488358 -2.710679 -1.758543
51 H 1.0000 0 1.008 20.997733 -3.665387 0.222228
52 H 1.0000 0 1.008 22.397910 -2.204131 -4.254458
53 H 1.0000 0 1.008 21.211802 0.818605 -3.437950
54 H 1.0000 0 1.008 25.177212 -2.071611 -0.477647
55 H 1.0000 0 1.008 25.990838 0.320740 -2.648370
56 H 1.0000 0 1.008 27.877827 5.502898 1.115063
57 H 1.0000 0 1.008 28.417901 2.851671 -0.773944
58 H 1.0000 0 1.008 32.061399 1.810965 1.339011
59 H 1.0000 0 1.008 31.937537 4.954150 2.378183
60 H 1.0000 0 1.008 34.862836 2.706159 5.437901
61 H 1.0000 0 1.008 35.049643 1.289158 9.856751
62 H 1.0000 0 1.008 31.811016 1.446063 13.868218
63 H 1.0000 0 1.008 33.001577 -1.516501 13.010596
64 H 1.0000 0 1.008 29.545720 -3.305017 14.901866
65 H 1.0000 0 1.008 28.362506 -0.287716 15.558602
66 H 1.0000 0 1.008 25.040446 -4.288495 15.038813
67 H 1.0000 0 1.008 20.900323 -6.226802 14.540706
68 H 1.0000 0 1.008 16.579598 -8.087660 14.028042
69 H 1.0000 0 1.008 12.520813 -8.187934 11.798353
70 H 1.0000 0 1.008 14.500643 -4.269454 4.049376
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:19.512
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.74724233643597
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2445879 -0.108245E+03 0.158E-01 0.42 0.0 T
2 -108.2442016 0.386225E-03 0.123E-01 0.41 1.0 T
3 -108.2406144 0.358728E-02 0.257E-01 0.43 1.0 T
4 -108.2444431 -0.382875E-02 0.414E-02 0.42 1.0 T
5 -108.2446153 -0.172171E-03 0.112E-02 0.42 1.1 T
6 -108.2446266 -0.113600E-04 0.391E-03 0.42 3.0 T
7 -108.2446273 -0.679851E-06 0.179E-03 0.42 6.6 T
8 -108.2446274 -0.900491E-07 0.626E-04 0.42 19.0 T
9 -108.2446274 -0.200793E-07 0.177E-04 0.42 67.1 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6558521 -17.8466
... ... ... ...
94 2.0000 -0.3855884 -10.4924
95 2.0000 -0.3827006 -10.4138
96 2.0000 -0.3665802 -9.9752
97 2.0000 -0.3610857 -9.8256
98 2.0000 -0.3554553 -9.6724
99 2.0000 -0.3329325 -9.0596
100 1.9994 -0.3065093 -8.3405 (HOMO)
101 0.0006 -0.2911487 -7.9226 (LUMO)
102 -0.2719117 -7.3991
103 -0.2484856 -6.7616
104 -0.2358789 -6.4186
105 -0.2345126 -6.3814
... ... ...
200 0.7455078 20.2863
-------------------------------------------------------------
HL-Gap 0.0153606 Eh 0.4180 eV
Fermi-level -0.2988290 Eh -8.1316 eV
SCC (total) 0 d, 0 h, 0 min, 0.159 sec
SCC setup ... 0 min, 0.001 sec ( 0.389%)
Dispersion ... 0 min, 0.002 sec ( 0.959%)
classical contributions ... 0 min, 0.000 sec ( 0.234%)
integral evaluation ... 0 min, 0.024 sec ( 15.070%)
iterations ... 0 min, 0.058 sec ( 36.086%)
molecular gradient ... 0 min, 0.073 sec ( 45.968%)
printout ... 0 min, 0.002 sec ( 1.278%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.350720393260 Eh ::
:: gradient norm 0.046964107273 Eh/a0 ::
:: HOMO-LUMO gap 0.417983504408 eV ::
::.................................................::
:: SCC energy -108.244627428860 Eh ::
:: -> isotropic ES 0.006109790397 Eh ::
:: -> anisotropic ES 0.012230310099 Eh ::
:: -> anisotropic XC 0.047988296518 Eh ::
:: -> dispersion -0.114338444249 Eh ::
:: repulsion energy 1.893038614161 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000001 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.350720393260 Eh |
| GRADIENT NORM 0.046964107273 Eh/α |
| HOMO-LUMO GAP 0.417983504408 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:19.705
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.193 sec
* cpu-time: 0 d, 0 h, 0 min, 0.193 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.161 sec
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.350720393260
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.350720393 Eh
Current gradient norm .... 0.046964107 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 .... 0.779892454
Lowest eigenvalues of augmented Hessian:
-0.024650089 0.007883572 0.009714899 0.012009233 0.012456241
Length of the computed step .... 0.802563914
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.024650
iter: 1 x= -0.040963 g= 33.968227 f(x)= 0.554109
iter: 2 x= -0.060445 g= 11.578706 f(x)= 0.225577
iter: 3 x= -0.078068 g= 4.621032 f(x)= 0.081438
iter: 4 x= -0.087093 g= 2.435655 f(x)= 0.021982
iter: 5 x= -0.088651 g= 1.838319 f(x)= 0.002864
iter: 6 x= -0.088688 g= 1.755685 f(x)= 0.000065
iter: 7 x= -0.088688 g= 1.753782 f(x)= 0.000000
iter: 8 x= -0.088688 g= 1.753781 f(x)= 0.000000
The output lambda is .... -0.088688 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0641711150 RMS(Int)= 0.6704084057
Iter 1: RMS(Cart)= 0.0018553370 RMS(Int)= 0.2742078353
Iter 2: RMS(Cart)= 0.0001035457 RMS(Int)= 0.0000351276
Iter 3: RMS(Cart)= 0.0000073295 RMS(Int)= 0.0000031484
Iter 4: RMS(Cart)= 0.0000005218 RMS(Int)= 0.0000002128
Iter 5: RMS(Cart)= 0.0000000392 RMS(Int)= 0.0000000174
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0099285296 0.0000050000 NO
RMS gradient 0.0013503831 0.0001000000 NO
MAX gradient 0.0089871411 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0865301942 0.0040000000 NO
........................................................
Max(Bonds) 0.0037 Max(Angles) 1.54
Max(Dihed) 4.96 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) 1.3407 0.000054 -0.0006 1.3401
2. B(C 2,C 1) 1.5159 0.000171 -0.0009 1.5150
3. B(C 3,C 2) 1.5366 0.000378 -0.0021 1.5345
4. B(C 4,C 3) 1.5569 0.000461 -0.0022 1.5547
5. B(C 5,C 4) 1.4968 -0.000305 0.0020 1.4987
6. B(C 6,C 5) 1.3914 -0.000461 0.0009 1.3923
7. B(C 7,C 6) 1.5183 0.000193 -0.0016 1.5167
8. B(C 8,C 7) 1.5382 -0.000086 0.0004 1.5386
9. B(C 9,C 8) 1.5217 -0.000196 0.0006 1.5223
10. B(C 10,C 9) 1.5100 -0.000034 0.0008 1.5109
11. B(C 11,C 10) 1.4088 -0.000082 -0.0023 1.4066
12. B(C 12,C 11) 1.5032 0.000159 -0.0001 1.5031
13. B(C 13,C 12) 1.5280 -0.000006 -0.0003 1.5276
14. B(C 14,C 13) 1.5023 0.000036 -0.0001 1.5022
15. B(C 15,C 14) 1.3817 -0.000067 0.0001 1.3818
16. B(C 16,C 15) 1.3838 0.000051 -0.0003 1.3835
17. B(C 17,C 16) 1.3814 -0.000016 0.0002 1.3816
18. B(C 18,C 17) 1.5017 -0.000029 0.0001 1.5018
19. B(C 19,C 18) 1.5314 0.000055 -0.0003 1.5312
20. B(C 20,C 19) 1.5028 0.000044 0.0000 1.5028
21. B(C 21,C 20) 1.3632 0.000026 -0.0001 1.3632
22. B(C 22,C 21) 1.4160 0.000220 -0.0005 1.4155
23. B(C 23,C 22) 1.3926 0.000071 -0.0001 1.3925
24. B(C 24,C 23) 1.3968 0.000187 -0.0005 1.3962
25. B(C 25,C 24) 1.4191 0.000121 -0.0002 1.4189
26. B(C 26,C 25) 1.3677 0.000113 -0.0006 1.3671
27. B(C 27,C 26) 1.4105 -0.000135 0.0002 1.4107
28. B(C 27,C 0) 1.4622 0.000169 -0.0006 1.4616
29. B(C 28,C 27) 1.3802 -0.000129 0.0004 1.3805
30. B(C 29,C 28) 1.4016 0.000139 0.0001 1.4017
31. B(C 29,C 24) 1.4225 -0.000417 0.0005 1.4230
32. B(C 30,C 29) 1.4170 -0.000094 0.0003 1.4173
33. B(C 31,C 30) 1.4412 0.000060 -0.0002 1.4409
34. B(C 32,C 31) 1.3709 -0.000456 0.0017 1.3726
35. B(C 32,C 5) 1.4569 0.000183 -0.0037 1.4531
36. B(C 33,C 32) 1.4662 -0.000592 0.0019 1.4680
37. B(C 33,C 28) 1.4817 -0.000455 0.0017 1.4834
38. B(C 33,C 2) 1.5545 0.000197 -0.0008 1.5537
39. B(C 34,C 31) 1.4694 -0.000329 0.0013 1.4707
40. B(C 35,C 34) 1.4203 -0.000378 0.0002 1.4205
41. B(C 35,C 10) 1.4068 0.000722 -0.0029 1.4039
42. B(C 35,C 6) 1.4668 0.000449 -0.0026 1.4642
43. B(C 36,C 34) 1.4055 0.000147 -0.0010 1.4045
44. B(C 37,C 36) 1.4212 0.000035 -0.0001 1.4211
45. B(C 37,C 11) 1.3988 0.000094 0.0001 1.3989
46. B(C 38,C 37) 1.4434 -0.000292 0.0004 1.4437
47. B(C 38,C 14) 1.4013 0.000086 -0.0002 1.4011
48. B(C 39,C 38) 1.4157 0.000033 -0.0001 1.4155
49. B(C 39,C 17) 1.4024 0.000067 -0.0003 1.4021
50. B(C 40,C 39) 1.4405 -0.000034 0.0003 1.4408
51. B(C 40,C 20) 1.4226 0.000051 -0.0001 1.4224
52. B(C 41,C 40) 1.3962 -0.000084 -0.0000 1.3962
53. B(C 41,C 36) 1.4329 -0.000351 0.0007 1.4336
54. B(C 42,C 41) 1.4279 0.000172 -0.0003 1.4276
55. B(C 42,C 30) 1.3964 -0.000151 0.0007 1.3972
56. B(C 42,C 22) 1.4257 -0.000282 0.0002 1.4259
57. B(H 43,C 0) 1.0811 0.000040 -0.0001 1.0809
58. B(H 44,C 1) 1.0802 0.000041 -0.0001 1.0801
59. B(H 45,C 2) 1.1015 -0.000006 -0.0000 1.1015
60. B(H 46,C 3) 1.0911 -0.000029 0.0002 1.0912
61. B(H 47,C 3) 1.0921 -0.000019 0.0001 1.0921
62. B(H 48,C 4) 1.1036 0.000322 -0.0014 1.1022
63. B(H 49,C 4) 1.0880 -0.000025 -0.0001 1.0879
64. B(H 50,C 7) 1.0922 0.000022 -0.0001 1.0921
65. B(H 51,C 7) 1.0953 0.000112 -0.0004 1.0949
66. B(H 52,C 8) 1.0919 -0.000008 0.0001 1.0920
67. B(H 53,C 8) 1.0918 -0.000055 0.0002 1.0920
68. B(H 54,C 9) 1.0980 -0.000058 0.0003 1.0983
69. B(H 55,C 9) 1.0901 0.000023 -0.0002 1.0899
70. B(H 56,C 12) 1.0965 -0.000026 0.0002 1.0967
71. B(H 57,C 12) 1.0911 0.000081 -0.0005 1.0906
72. B(H 58,C 13) 1.0951 0.000004 -0.0000 1.0951
73. B(H 59,C 13) 1.0937 -0.000012 0.0001 1.0938
74. B(H 60,C 15) 1.0812 0.000018 -0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000008 -0.0000 1.0810
76. B(H 62,C 18) 1.0956 0.000027 -0.0001 1.0955
77. B(H 63,C 18) 1.0932 -0.000012 0.0000 1.0932
78. B(H 64,C 19) 1.0926 -0.000019 0.0001 1.0927
79. B(H 65,C 19) 1.0957 0.000027 -0.0001 1.0955
80. B(H 66,C 21) 1.0818 -0.000010 0.0000 1.0818
81. B(H 67,C 23) 1.0811 -0.000029 0.0000 1.0812
82. B(H 68,C 25) 1.0809 -0.000018 -0.0000 1.0809
83. B(H 69,C 26) 1.0811 0.000019 -0.0001 1.0810
84. B(H 70,C 33) 1.1030 0.000099 -0.0005 1.1025
85. A(C 1,C 0,C 27) 120.77 0.000290 -0.16 120.60
86. A(C 27,C 0,H 43) 118.21 0.000024 0.01 118.22
87. A(C 1,C 0,H 43) 120.56 -0.000338 0.17 120.73
88. A(C 0,C 1,C 2) 120.19 0.000318 -0.19 120.00
89. A(C 0,C 1,H 44) 120.85 -0.000296 0.17 121.02
90. A(C 2,C 1,H 44) 118.35 -0.000004 0.02 118.36
91. A(C 33,C 2,H 45) 112.49 0.000780 -0.49 112.01
92. A(C 3,C 2,C 33) 108.77 -0.000268 0.16 108.93
93. A(C 1,C 2,H 45) 105.33 -0.000395 0.21 105.53
94. A(C 1,C 2,C 33) 102.21 -0.000642 0.38 102.58
95. A(C 1,C 2,C 3) 120.82 0.000886 -0.43 120.39
96. A(C 3,C 2,H 45) 107.26 -0.000267 0.11 107.37
97. A(C 2,C 3,C 4) 107.67 -0.000029 -0.02 107.65
98. A(C 4,C 3,H 46) 108.22 -0.000469 0.28 108.50
99. A(C 2,C 3,H 47) 107.79 -0.000301 0.18 107.97
100. A(C 4,C 3,H 47) 112.14 0.000521 -0.29 111.85
101. A(C 2,C 3,H 46) 112.58 0.000240 -0.13 112.45
102. A(H 46,C 3,H 47) 108.50 0.000059 -0.04 108.46
103. A(C 3,C 4,H 48) 103.10 -0.001670 0.97 104.07
104. A(C 3,C 4,H 49) 116.46 0.001111 -0.75 115.71
105. A(C 5,C 4,H 48) 105.97 -0.001447 0.82 106.79
106. A(C 3,C 4,C 5) 105.22 0.000187 -0.12 105.09
107. A(H 48,C 4,H 49) 102.88 -0.002299 1.23 104.10
108. A(C 5,C 4,H 49) 121.22 0.002898 -1.37 119.85
109. A(C 4,C 5,C 6) 134.51 0.002736 -1.54 132.97
110. A(C 4,C 5,C 32) 103.94 -0.001460 0.83 104.77
111. A(C 6,C 5,C 32) 111.59 -0.001861 0.99 112.57
112. A(C 7,C 6,C 35) 108.98 -0.000351 0.24 109.21
113. A(C 5,C 6,C 35) 113.66 0.000351 -0.10 113.56
114. A(C 5,C 6,C 7) 121.17 -0.001645 0.85 122.02
115. A(C 6,C 7,H 51) 113.96 -0.000783 0.38 114.34
116. A(C 8,C 7,H 50) 109.82 0.000075 -0.04 109.78
117. A(C 6,C 7,H 50) 110.42 0.000295 -0.12 110.30
118. A(C 6,C 7,C 8) 103.45 0.001289 -0.68 102.76
119. A(H 50,C 7,H 51) 107.63 -0.000393 0.20 107.83
120. A(C 8,C 7,H 51) 111.53 -0.000414 0.23 111.75
121. A(C 7,C 8,C 9) 109.28 -0.000563 0.30 109.58
122. A(C 9,C 8,H 52) 109.90 0.000372 -0.18 109.72
123. A(C 7,C 8,H 52) 111.31 -0.000470 0.21 111.52
124. A(C 9,C 8,H 53) 110.02 -0.000061 0.03 110.05
125. A(H 52,C 8,H 53) 108.46 0.000133 -0.08 108.38
126. A(C 7,C 8,H 53) 107.83 0.000599 -0.28 107.55
127. A(C 8,C 9,H 55) 112.54 0.000681 -0.39 112.15
128. A(C 10,C 9,H 55) 115.03 -0.000606 0.24 115.27
129. A(C 8,C 9,C 10) 112.27 -0.000413 0.32 112.59
130. A(C 10,C 9,H 54) 101.90 0.000291 -0.14 101.76
131. A(C 8,C 9,H 54) 106.72 0.000061 -0.05 106.67
132. A(H 54,C 9,H 55) 107.34 0.000015 -0.01 107.33
133. A(C 11,C 10,C 35) 114.68 -0.001392 0.69 115.37
134. A(C 9,C 10,C 35) 115.20 -0.000579 0.34 115.53
135. A(C 9,C 10,C 11) 122.56 -0.000197 0.27 122.83
136. A(C 10,C 11,C 37) 119.69 -0.000044 0.20 119.88
137. A(C 12,C 11,C 37) 121.63 -0.000018 -0.05 121.58
138. A(C 10,C 11,C 12) 117.79 -0.000655 0.31 118.10
139. A(H 56,C 12,H 57) 105.92 -0.000246 0.14 106.06
140. A(C 13,C 12,H 57) 109.83 0.000098 -0.06 109.78
141. A(C 11,C 12,C 13) 116.34 0.000125 -0.04 116.30
142. A(C 11,C 12,H 57) 108.49 -0.000610 0.29 108.78
143. A(C 13,C 12,H 56) 108.99 0.000144 -0.08 108.91
144. A(C 11,C 12,H 56) 106.73 0.000463 -0.24 106.49
145. A(C 12,C 13,C 14) 115.29 0.000025 -0.03 115.26
146. A(H 58,C 13,H 59) 106.44 -0.000024 0.01 106.44
147. A(C 12,C 13,H 59) 109.21 0.000281 -0.11 109.09
148. A(C 14,C 13,H 59) 107.66 0.000074 -0.03 107.63
149. A(C 14,C 13,H 58) 107.99 -0.000110 0.05 108.04
150. A(C 12,C 13,H 58) 109.88 -0.000247 0.12 109.99
151. A(C 13,C 14,C 15) 117.44 0.000041 -0.01 117.43
152. A(C 15,C 14,C 38) 119.65 -0.000083 0.04 119.69
153. A(C 13,C 14,C 38) 122.83 0.000012 -0.01 122.81
154. A(C 14,C 15,C 16) 120.89 0.000081 -0.02 120.87
155. A(C 16,C 15,H 60) 119.74 -0.000057 0.02 119.76
156. A(C 14,C 15,H 60) 119.38 -0.000023 -0.00 119.37
157. A(C 15,C 16,H 61) 119.80 -0.000002 0.01 119.81
158. A(C 17,C 16,H 61) 119.52 -0.000008 -0.00 119.51
159. A(C 15,C 16,C 17) 120.68 0.000009 -0.01 120.67
160. A(C 18,C 17,C 39) 122.85 -0.000086 0.06 122.91
161. A(C 16,C 17,C 39) 119.54 -0.000070 0.01 119.55
162. A(C 16,C 17,C 18) 117.58 0.000157 -0.07 117.51
163. A(C 19,C 18,H 62) 108.57 -0.000109 0.07 108.64
164. A(C 19,C 18,H 63) 110.32 0.000087 -0.05 110.27
165. A(H 62,C 18,H 63) 106.12 -0.000086 0.04 106.16
166. A(C 17,C 18,H 63) 108.58 0.000080 -0.05 108.53
167. A(C 17,C 18,H 62) 106.41 -0.000047 0.03 106.45
168. A(C 17,C 18,C 19) 116.30 0.000054 -0.02 116.27
169. A(C 20,C 19,H 65) 106.57 -0.000013 0.00 106.57
170. A(C 20,C 19,H 64) 108.43 0.000113 -0.08 108.35
171. A(C 18,C 19,C 20) 116.34 0.000004 0.00 116.35
172. A(C 18,C 19,H 64) 110.23 0.000132 -0.06 110.16
173. A(H 64,C 19,H 65) 106.20 -0.000070 0.03 106.23
174. A(C 18,C 19,H 65) 108.56 -0.000181 0.11 108.66
175. A(C 19,C 20,C 21) 117.80 0.000117 -0.04 117.77
176. A(C 21,C 20,C 40) 120.42 0.000095 -0.06 120.36
177. A(C 19,C 20,C 40) 121.72 -0.000201 0.09 121.81
178. A(C 20,C 21,C 22) 122.28 -0.000042 0.01 122.29
179. A(C 22,C 21,H 66) 118.01 0.000037 -0.03 117.98
180. A(C 20,C 21,H 66) 119.67 0.000022 0.01 119.68
181. A(C 21,C 22,C 23) 121.81 0.000151 -0.10 121.71
182. A(C 23,C 22,C 42) 120.49 0.000026 -0.01 120.49
183. A(C 21,C 22,C 42) 117.65 -0.000165 0.10 117.75
184. A(C 22,C 23,C 24) 121.41 -0.000100 -0.00 121.40
185. A(C 24,C 23,H 67) 119.46 0.000118 -0.02 119.44
186. A(C 22,C 23,H 67) 119.04 0.000017 0.00 119.04
187. A(C 23,C 24,C 29) 118.23 -0.000046 0.06 118.29
188. A(C 23,C 24,C 25) 123.65 0.000195 -0.16 123.49
189. A(C 25,C 24,C 29) 118.07 -0.000135 0.10 118.17
190. A(C 24,C 25,C 26) 122.02 0.000159 -0.10 121.92
191. A(C 26,C 25,H 68) 119.88 -0.000092 0.10 119.98
192. A(C 24,C 25,H 68) 117.96 -0.000064 0.00 117.96
193. A(C 25,C 26,C 27) 120.18 -0.000030 -0.00 120.18
194. A(C 27,C 26,H 69) 119.56 0.000186 -0.08 119.47
195. A(C 25,C 26,H 69) 120.24 -0.000163 0.08 120.33
196. A(C 26,C 27,C 28) 117.95 -0.000212 0.15 118.10
197. A(C 0,C 27,C 28) 115.95 -0.000552 0.29 116.24
198. A(C 0,C 27,C 26) 125.30 0.000740 -0.42 124.88
199. A(C 29,C 28,C 33) 120.93 -0.000050 0.03 120.96
200. A(C 27,C 28,C 33) 115.58 -0.000165 0.13 115.71
201. A(C 27,C 28,C 29) 123.34 0.000281 -0.19 123.16
202. A(C 28,C 29,C 30) 121.06 -0.000029 -0.01 121.04
203. A(C 24,C 29,C 30) 120.85 0.000106 -0.04 120.81
204. A(C 24,C 29,C 28) 117.94 -0.000018 0.02 117.96
205. A(C 31,C 30,C 42) 120.12 0.000094 0.01 120.14
206. A(C 29,C 30,C 42) 119.97 -0.000003 -0.03 119.94
207. A(C 29,C 30,C 31) 119.89 -0.000069 0.01 119.91
208. A(C 32,C 31,C 34) 122.21 -0.000045 0.08 122.29
209. A(C 30,C 31,C 34) 119.27 0.000169 -0.15 119.12
210. A(C 30,C 31,C 32) 118.38 -0.000235 0.14 118.52
211. A(C 31,C 32,C 33) 124.02 0.000399 -0.18 123.84
212. A(C 5,C 32,C 33) 120.59 -0.000178 0.11 120.70
213. A(C 5,C 32,C 31) 108.33 0.000404 -0.25 108.08
214. A(C 28,C 33,C 32) 113.71 -0.000129 0.08 113.79
215. A(C 2,C 33,C 32) 113.31 0.000540 -0.29 113.02
216. A(C 2,C 33,C 28) 106.66 0.000692 -0.40 106.27
217. A(C 32,C 33,H 70) 108.58 -0.000627 0.32 108.90
218. A(C 28,C 33,H 70) 109.94 -0.000049 0.03 109.97
219. A(C 2,C 33,H 70) 104.21 -0.000450 0.25 104.46
220. A(C 35,C 34,C 36) 118.55 0.000145 -0.03 118.51
221. A(C 31,C 34,C 36) 119.07 -0.000319 0.17 119.24
222. A(C 31,C 34,C 35) 120.89 -0.000246 0.09 120.98
223. A(C 10,C 35,C 34) 119.34 -0.000380 0.28 119.61
224. A(C 6,C 35,C 34) 110.36 -0.000499 0.19 110.55
225. A(C 6,C 35,C 10) 122.16 -0.000549 0.32 122.48
226. A(C 37,C 36,C 41) 120.14 -0.000023 -0.01 120.13
227. A(C 34,C 36,C 41) 120.72 0.000260 -0.05 120.66
228. A(C 34,C 36,C 37) 119.01 -0.000308 0.11 119.12
229. A(C 36,C 37,C 38) 119.28 0.000053 0.01 119.29
230. A(C 11,C 37,C 38) 120.43 0.000123 -0.04 120.39
231. A(C 11,C 37,C 36) 119.39 -0.000310 0.11 119.50
232. A(C 37,C 38,C 39) 119.70 -0.000085 0.04 119.74
233. A(C 14,C 38,C 39) 119.34 0.000002 -0.02 119.32
234. A(C 14,C 38,C 37) 120.69 0.000034 0.01 120.69
235. A(C 38,C 39,C 40) 120.06 0.000040 -0.04 120.02
236. A(C 17,C 39,C 40) 120.06 -0.000089 0.03 120.09
237. A(C 17,C 39,C 38) 119.65 0.000027 0.02 119.67
238. A(C 39,C 40,C 41) 119.97 -0.000102 0.04 120.01
239. A(C 20,C 40,C 41) 119.38 -0.000086 0.04 119.42
240. A(C 20,C 40,C 39) 120.48 0.000164 -0.07 120.41
241. A(C 40,C 41,C 42) 119.97 -0.000087 0.06 120.03
242. A(C 36,C 41,C 42) 119.79 0.000015 -0.06 119.73
243. A(C 36,C 41,C 40) 120.24 0.000067 0.00 120.24
244. A(C 30,C 42,C 41) 120.89 -0.000237 0.09 120.98
245. A(C 22,C 42,C 41) 120.08 0.000211 -0.11 119.96
246. A(C 22,C 42,C 30) 119.02 0.000015 0.03 119.05
247. D(C 2,C 1,C 0,C 27) 6.81 0.001485 -0.75 6.06
248. D(H 44,C 1,C 0,C 27) -164.05 0.001357 -0.78 -164.84
249. D(H 44,C 1,C 0,H 43) 8.05 0.001156 -0.66 7.39
250. D(C 2,C 1,C 0,H 43) 178.92 0.001284 -0.63 178.29
251. D(C 3,C 2,C 1,H 44) -31.69 -0.001851 1.14 -30.54
252. D(C 33,C 2,C 1,C 0) 36.39 -0.001606 0.83 37.22
253. D(C 33,C 2,C 1,H 44) -152.52 -0.001509 0.88 -151.64
254. D(H 45,C 2,C 1,H 44) 89.76 -0.001947 1.18 90.94
255. D(H 45,C 2,C 1,C 0) -81.33 -0.002045 1.13 -80.20
256. D(C 3,C 2,C 1,C 0) 157.22 -0.001949 1.10 158.32
257. D(H 46,C 3,C 2,C 33) -175.42 0.002183 -1.12 -176.53
258. D(C 4,C 3,C 2,C 33) -56.22 0.001727 -0.86 -57.08
259. D(C 4,C 3,C 2,C 1) -173.79 0.002210 -1.21 -175.00
260. D(H 47,C 3,C 2,C 33) 64.96 0.002162 -1.11 63.84
261. D(H 46,C 3,C 2,C 1) 67.01 0.002665 -1.47 65.54
262. D(H 47,C 3,C 2,H 45) -173.12 0.002787 -1.54 -174.66
263. D(C 4,C 3,C 2,H 45) 65.70 0.002353 -1.28 64.42
264. D(H 47,C 3,C 2,C 1) -52.61 0.002645 -1.47 -54.08
265. D(H 46,C 3,C 2,H 45) -53.50 0.002808 -1.54 -55.04
266. D(H 48,C 4,C 3,C 2) -36.72 0.002604 -1.54 -38.26
267. D(C 5,C 4,C 3,C 2) 74.14 0.000452 -0.33 73.81
268. D(H 48,C 4,C 3,H 47) -155.13 0.002688 -1.60 -156.73
269. D(H 49,C 4,C 3,C 2) -148.52 0.005924 -3.25 -151.77
270. D(H 49,C 4,C 3,H 46) -26.57 0.005923 -3.26 -29.83
271. D(H 49,C 4,C 3,H 47) 93.07 0.006007 -3.31 89.76
272. D(C 5,C 4,C 3,H 46) -163.91 0.000452 -0.34 -164.25
273. D(C 5,C 4,C 3,H 47) -44.27 0.000536 -0.39 -44.65
274. D(H 48,C 4,C 3,H 46) 85.23 0.002603 -1.55 83.68
275. D(C 6,C 5,C 4,H 48) -100.85 -0.001697 0.98 -99.87
276. D(C 6,C 5,C 4,H 49) 15.54 -0.004127 2.47 18.01
277. D(C 6,C 5,C 4,C 3) 150.35 0.000638 -0.35 150.01
278. D(C 32,C 5,C 4,H 48) 39.99 -0.003998 2.18 42.18
279. D(C 32,C 5,C 4,H 49) 156.39 -0.006428 3.67 160.06
280. D(C 32,C 5,C 4,C 3) -68.80 -0.001663 0.85 -67.95
281. D(C 35,C 6,C 5,C 4) 70.65 -0.003582 1.84 72.49
282. D(C 35,C 6,C 5,C 32) -68.13 -0.001434 0.72 -67.41
283. D(C 7,C 6,C 5,C 4) -156.52 -0.005632 3.04 -153.47
284. D(C 7,C 6,C 5,C 32) 64.71 -0.003484 1.92 66.62
285. D(H 51,C 7,C 6,C 35) 58.63 0.001026 -0.63 58.00
286. D(H 50,C 7,C 6,C 5) 45.16 0.001822 -1.17 43.99
287. D(C 8,C 7,C 6,C 35) -62.64 0.001106 -0.66 -63.30
288. D(C 8,C 7,C 6,C 5) 162.62 0.002747 -1.64 160.98
289. D(H 51,C 7,C 6,C 5) -76.11 0.002667 -1.61 -77.72
290. D(H 50,C 7,C 6,C 35) 179.90 0.000181 -0.19 179.71
291. D(H 53,C 8,C 7,H 51) -173.13 -0.000134 0.11 -173.02
292. D(H 53,C 8,C 7,H 50) 67.65 0.000570 -0.26 67.39
293. D(H 52,C 8,C 7,H 51) 68.02 -0.000395 0.25 68.27
294. D(H 52,C 8,C 7,C 6) -169.08 -0.000756 0.41 -168.67
295. D(H 52,C 8,C 7,H 50) -51.21 0.000309 -0.11 -51.32
296. D(C 9,C 8,C 7,H 51) -53.55 -0.000177 0.15 -53.41
297. D(H 53,C 8,C 7,C 6) -50.23 -0.000495 0.26 -49.97
298. D(C 9,C 8,C 7,H 50) -172.78 0.000527 -0.22 -173.00
299. D(C 9,C 8,C 7,C 6) 69.35 -0.000538 0.30 69.65
300. D(H 55,C 9,C 8,H 53) -67.87 -0.001114 0.76 -67.11
301. D(H 55,C 9,C 8,C 7) 173.92 -0.001469 0.91 174.82
302. D(H 55,C 9,C 8,H 52) 51.49 -0.000757 0.57 52.06
303. D(H 54,C 9,C 8,H 52) -66.00 -0.001191 0.83 -65.17
304. D(H 54,C 9,C 8,H 53) 174.64 -0.001548 1.03 175.66
305. D(C 10,C 9,C 8,H 53) 63.81 -0.001728 1.05 64.86
306. D(H 54,C 9,C 8,C 7) 56.42 -0.001903 1.17 57.59
307. D(C 10,C 9,C 8,H 52) -176.83 -0.001371 0.86 -175.97
308. D(C 10,C 9,C 8,C 7) -54.41 -0.002083 1.20 -53.21
309. D(C 11,C 10,C 9,C 8) -179.53 0.000290 -0.26 -179.80
310. D(C 11,C 10,C 9,H 54) 66.64 0.000232 -0.27 66.37
311. D(C 35,C 10,C 9,H 55) 162.90 0.004949 -2.81 160.09
312. D(C 35,C 10,C 9,C 8) 32.48 0.004927 -2.80 29.68
313. D(C 11,C 10,C 9,H 55) -49.12 0.000312 -0.27 -49.39
314. D(C 35,C 10,C 9,H 54) -81.34 0.004868 -2.81 -84.15
315. D(C 37,C 11,C 10,C 35) 31.97 0.004606 -2.54 29.43
316. D(C 37,C 11,C 10,C 9) -116.17 0.008987 -4.96 -121.13
317. D(C 12,C 11,C 10,C 35) -158.71 0.000394 -0.25 -158.96
318. D(C 12,C 11,C 10,C 9) 53.15 0.004775 -2.67 50.48
319. D(H 57,C 12,C 11,C 37) 144.00 -0.001426 0.77 144.77
320. D(H 57,C 12,C 11,C 10) -25.11 0.002878 -1.60 -26.71
321. D(H 56,C 12,C 11,C 37) -102.27 -0.001770 0.95 -101.31
322. D(H 56,C 12,C 11,C 10) 88.63 0.002533 -1.42 87.21
323. D(C 13,C 12,C 11,C 37) 19.61 -0.001145 0.63 20.24
324. D(C 13,C 12,C 11,C 10) -149.50 0.003159 -1.74 -151.24
325. D(H 59,C 13,C 12,H 56) -18.29 0.001294 -0.75 -19.04
326. D(H 58,C 13,C 12,H 57) -19.06 0.001142 -0.67 -19.72
327. D(H 58,C 13,C 12,H 56) -134.69 0.001302 -0.76 -135.44
328. D(H 58,C 13,C 12,C 11) 104.63 0.000494 -0.34 104.29
329. D(H 59,C 13,C 12,C 11) -138.97 0.000486 -0.33 -139.31
330. D(C 14,C 13,C 12,H 57) -141.34 0.001464 -0.80 -142.14
331. D(C 14,C 13,C 12,H 56) 103.03 0.001624 -0.89 102.14
332. D(H 59,C 13,C 12,H 57) 97.34 0.001134 -0.66 96.68
333. D(C 14,C 13,C 12,C 11) -17.65 0.000816 -0.48 -18.13
334. D(C 38,C 14,C 13,H 58) -114.78 0.000350 -0.11 -114.89
335. D(C 38,C 14,C 13,H 59) 130.66 0.000396 -0.12 130.54
336. D(C 15,C 14,C 13,H 58) 61.87 -0.000263 0.19 62.06
337. D(C 15,C 14,C 13,H 59) -52.69 -0.000216 0.18 -52.51
338. D(C 38,C 14,C 13,C 12) 8.50 -0.000041 0.06 8.56
339. D(C 15,C 14,C 13,C 12) -174.85 -0.000654 0.36 -174.48
340. D(H 60,C 15,C 14,C 38) 178.00 -0.000258 0.13 178.13
341. D(H 60,C 15,C 14,C 13) 1.24 0.000332 -0.16 1.08
342. D(C 16,C 15,C 14,C 38) -2.12 0.000061 -0.02 -2.14
343. D(C 16,C 15,C 14,C 13) -178.89 0.000650 -0.31 -179.20
344. D(H 61,C 16,C 15,C 14) -177.52 -0.000003 -0.03 -177.55
345. D(C 17,C 16,C 15,H 60) -177.37 0.000598 -0.29 -177.66
346. D(C 17,C 16,C 15,C 14) 2.76 0.000278 -0.14 2.62
347. D(H 61,C 16,C 15,H 60) 2.35 0.000317 -0.18 2.17
348. D(C 39,C 17,C 16,H 61) -178.88 0.000059 -0.02 -178.90
349. D(C 39,C 17,C 16,C 15) 0.84 -0.000221 0.09 0.93
350. D(C 18,C 17,C 16,H 61) 3.20 0.000052 -0.05 3.15
351. D(C 18,C 17,C 16,C 15) -177.07 -0.000228 0.06 -177.02
352. D(H 63,C 18,C 17,C 39) 134.91 0.000811 -0.48 134.43
353. D(H 62,C 18,C 17,C 39) -111.24 0.000727 -0.44 -111.68
354. D(H 62,C 18,C 17,C 16) 66.61 0.000735 -0.41 66.19
355. D(H 63,C 18,C 17,C 16) -47.25 0.000819 -0.45 -47.70
356. D(C 19,C 18,C 17,C 39) 9.82 0.000586 -0.35 9.48
357. D(C 19,C 18,C 17,C 16) -172.33 0.000594 -0.32 -172.65
358. D(H 65,C 19,C 18,H 63) 118.95 -0.000276 0.17 119.12
359. D(H 65,C 19,C 18,C 17) -116.85 -0.000050 0.03 -116.83
360. D(H 64,C 19,C 18,H 63) 3.02 -0.000161 0.10 3.12
361. D(H 64,C 19,C 18,H 62) -112.88 -0.000043 0.04 -112.84
362. D(H 64,C 19,C 18,C 17) 127.22 0.000065 -0.04 127.18
363. D(C 20,C 19,C 18,H 63) -120.93 -0.000429 0.26 -120.67
364. D(H 65,C 19,C 18,H 62) 3.05 -0.000158 0.11 3.16
365. D(C 20,C 19,C 18,H 62) 123.17 -0.000311 0.20 123.37
366. D(C 20,C 19,C 18,C 17) 3.27 -0.000203 0.12 3.38
367. D(C 40,C 20,C 19,H 65) 107.25 -0.000539 0.33 107.57
368. D(C 40,C 20,C 19,H 64) -138.81 -0.000573 0.33 -138.48
369. D(C 40,C 20,C 19,C 18) -13.94 -0.000298 0.18 -13.75
370. D(C 21,C 20,C 19,H 65) -70.18 -0.000816 0.44 -69.75
371. D(C 21,C 20,C 19,H 64) 43.76 -0.000850 0.44 44.21
372. D(C 21,C 20,C 19,C 18) 168.63 -0.000575 0.30 168.93
373. D(C 22,C 21,C 20,C 19) 175.62 0.000881 -0.43 175.19
374. D(H 66,C 21,C 20,C 40) -179.64 0.000068 -0.08 -179.72
375. D(H 66,C 21,C 20,C 19) -2.18 0.000333 -0.19 -2.37
376. D(C 22,C 21,C 20,C 40) -1.84 0.000615 -0.33 -2.17
377. D(C 42,C 22,C 21,H 66) 175.37 -0.000692 0.41 175.79
378. D(C 42,C 22,C 21,C 20) -2.46 -0.001230 0.65 -1.81
379. D(C 23,C 22,C 21,H 66) -2.22 -0.001042 0.59 -1.63
380. D(C 23,C 22,C 21,C 20) 179.94 -0.001581 0.83 180.77
381. D(H 67,C 23,C 22,C 42) -177.11 0.000264 -0.18 -177.29
382. D(H 67,C 23,C 22,C 21) 0.42 0.000620 -0.36 0.06
383. D(C 24,C 23,C 22,C 42) -0.69 0.000924 -0.49 -1.19
384. D(C 24,C 23,C 22,C 21) 176.84 0.001280 -0.67 176.16
385. D(C 29,C 24,C 23,H 67) 176.08 -0.000855 0.49 176.57
386. D(C 29,C 24,C 23,C 22) -0.32 -0.001514 0.80 0.48
387. D(C 25,C 24,C 23,H 67) -1.63 -0.001275 0.73 -0.90
388. D(C 25,C 24,C 23,C 22) -178.03 -0.001934 1.04 -176.99
389. D(H 68,C 25,C 24,C 29) 179.58 0.000747 -0.43 179.15
390. D(H 68,C 25,C 24,C 23) -2.71 0.001168 -0.67 -3.38
391. D(C 26,C 25,C 24,C 29) -4.76 0.000797 -0.44 -5.20
392. D(C 26,C 25,C 24,C 23) 172.95 0.001219 -0.68 172.27
393. D(H 69,C 26,C 25,H 68) -2.99 -0.000881 0.50 -2.48
394. D(H 69,C 26,C 25,C 24) -178.57 -0.000934 0.53 -178.04
395. D(C 27,C 26,C 25,H 68) 175.52 -0.001191 0.63 176.15
396. D(C 27,C 26,C 25,C 24) -0.06 -0.001243 0.65 0.59
397. D(C 28,C 27,C 26,H 69) -175.49 0.000219 -0.12 -175.60
398. D(C 28,C 27,C 26,C 25) 5.99 0.000531 -0.25 5.74
399. D(C 0,C 27,C 26,H 69) 15.15 0.000444 -0.27 14.88
400. D(C 0,C 27,C 26,C 25) -163.37 0.000756 -0.40 -163.77
401. D(C 28,C 27,C 0,H 43) 165.93 -0.000264 0.08 166.01
402. D(C 28,C 27,C 0,C 1) -21.78 -0.000489 0.22 -21.57
403. D(C 26,C 27,C 0,H 43) -24.52 -0.000456 0.23 -24.30
404. D(C 26,C 27,C 0,C 1) 147.77 -0.000681 0.36 148.13
405. D(C 33,C 28,C 27,C 26) 177.02 -0.000403 0.20 177.22
406. D(C 33,C 28,C 27,C 0) -12.63 -0.000472 0.26 -12.37
407. D(C 29,C 28,C 27,C 26) -7.33 0.000585 -0.36 -7.68
408. D(C 29,C 28,C 27,C 0) 163.03 0.000516 -0.29 162.73
409. D(C 30,C 29,C 28,C 33) 2.35 -0.000838 0.45 2.80
410. D(C 30,C 29,C 28,C 27) -173.08 -0.001873 1.03 -172.05
411. D(C 24,C 29,C 28,C 33) 177.96 0.000039 -0.03 177.93
412. D(C 24,C 29,C 28,C 27) 2.53 -0.000996 0.55 3.08
413. D(C 30,C 29,C 24,C 25) 179.14 0.001172 -0.63 178.51
414. D(C 30,C 29,C 24,C 23) 1.30 0.000768 -0.40 0.90
415. D(C 28,C 29,C 24,C 25) 3.52 0.000302 -0.15 3.36
416. D(C 28,C 29,C 24,C 23) -174.32 -0.000102 0.08 -174.24
417. D(C 42,C 30,C 29,C 28) 174.22 0.001474 -0.81 173.41
418. D(C 42,C 30,C 29,C 24) -1.26 0.000576 -0.32 -1.58
419. D(C 31,C 30,C 29,C 28) -4.72 0.000034 -0.04 -4.76
420. D(C 31,C 30,C 29,C 24) 179.79 -0.000863 0.46 180.25
421. D(C 34,C 31,C 30,C 42) 1.43 0.000666 -0.34 1.09
422. D(C 34,C 31,C 30,C 29) -179.62 0.002107 -1.12 -180.74
423. D(C 32,C 31,C 30,C 42) 177.30 -0.001031 0.61 177.91
424. D(C 32,C 31,C 30,C 29) -3.75 0.000410 -0.17 -3.92
425. D(C 33,C 32,C 31,C 34) -169.09 -0.001670 0.86 -168.23
426. D(C 33,C 32,C 31,C 30) 15.17 0.000071 -0.10 15.07
427. D(C 5,C 32,C 31,C 34) -18.59 -0.000530 0.30 -18.29
428. D(C 5,C 32,C 31,C 30) 165.67 0.001211 -0.67 165.01
429. D(C 33,C 32,C 5,C 6) -152.74 0.002243 -1.19 -153.93
430. D(C 33,C 32,C 5,C 4) 56.22 0.001910 -0.95 55.27
431. D(C 31,C 32,C 5,C 6) 55.56 0.000956 -0.54 55.02
432. D(C 31,C 32,C 5,C 4) -95.48 0.000624 -0.30 -95.78
433. D(H 70,C 33,C 32,C 5) 73.38 -0.001677 0.88 74.26
434. D(C 28,C 33,C 32,C 31) -16.79 -0.000834 0.49 -16.30
435. D(C 28,C 33,C 32,C 5) -163.90 -0.002290 1.24 -162.66
436. D(C 2,C 33,C 32,C 5) -41.88 -0.001036 0.54 -41.34
437. D(H 70,C 33,C 28,C 29) 129.54 0.000192 -0.11 129.43
438. D(H 70,C 33,C 28,C 27) -54.69 0.001170 -0.66 -55.35
439. D(C 32,C 33,C 28,C 29) 7.57 0.001132 -0.62 6.94
440. D(C 32,C 33,C 28,C 27) -176.67 0.002110 -1.17 -177.84
441. D(C 2,C 33,C 28,C 29) -118.06 0.000002 -0.00 -118.06
442. D(C 2,C 33,C 28,C 27) 57.71 0.000980 -0.55 57.16
443. D(H 70,C 33,C 2,H 45) 162.80 -0.000196 0.12 162.93
444. D(H 70,C 33,C 2,C 3) -78.52 -0.000225 0.08 -78.44
445. D(H 70,C 33,C 2,C 1) 50.33 0.000290 -0.12 50.21
446. D(C 32,C 33,C 2,H 45) -79.36 -0.000952 0.52 -78.83
447. D(C 32,C 33,C 2,C 3) 39.32 -0.000982 0.47 39.80
448. D(C 2,C 33,C 32,C 31) 105.23 0.000421 -0.21 105.02
449. D(C 32,C 33,C 2,C 1) 168.17 -0.000466 0.28 168.45
450. D(C 28,C 33,C 2,H 45) 46.51 -0.000231 0.13 46.64
451. D(C 28,C 33,C 2,C 3) 165.19 -0.000261 0.08 165.27
452. D(H 70,C 33,C 32,C 31) -139.51 -0.000221 0.13 -139.38
453. D(C 28,C 33,C 2,C 1) -65.96 0.000254 -0.11 -66.07
454. D(C 36,C 34,C 31,C 32) -174.18 0.001308 -0.72 -174.90
455. D(C 36,C 34,C 31,C 30) 1.52 -0.000465 0.27 1.80
456. D(C 35,C 34,C 31,C 32) -8.33 -0.000630 0.30 -8.03
457. D(C 35,C 34,C 31,C 30) 167.38 -0.002402 1.29 168.67
458. D(C 10,C 35,C 34,C 31) -149.30 0.003072 -1.61 -150.91
459. D(C 6,C 35,C 34,C 36) 165.92 -0.001530 0.83 166.76
460. D(C 6,C 35,C 34,C 31) -0.00 0.000461 -0.21 -0.21
461. D(C 34,C 35,C 10,C 11) -34.85 -0.003570 1.94 -32.91
462. D(C 34,C 35,C 10,C 9) 115.70 -0.007467 4.15 119.84
463. D(C 6,C 35,C 10,C 11) 179.58 -0.000665 0.41 179.99
464. D(C 6,C 35,C 10,C 9) -29.87 -0.004562 2.62 -27.26
465. D(C 34,C 35,C 6,C 7) -101.73 0.003681 -2.03 -103.76
466. D(C 34,C 35,C 6,C 5) 36.70 0.001220 -0.65 36.05
467. D(C 10,C 35,C 6,C 7) 46.55 0.001044 -0.60 45.96
468. D(C 10,C 35,C 34,C 36) 16.62 0.001081 -0.56 16.06
469. D(C 10,C 35,C 6,C 5) -175.02 -0.001417 0.78 -174.24
470. D(C 41,C 36,C 34,C 35) -170.32 0.001969 -1.08 -171.40
471. D(C 41,C 36,C 34,C 31) -4.13 0.000024 -0.07 -4.20
472. D(C 37,C 36,C 34,C 35) 5.49 0.000855 -0.46 5.03
473. D(C 37,C 36,C 34,C 31) 171.67 -0.001090 0.55 172.22
474. D(C 38,C 37,C 36,C 34) -177.54 0.000833 -0.49 -178.03
475. D(C 11,C 37,C 36,C 41) 167.49 -0.001049 0.54 168.03
476. D(C 11,C 37,C 36,C 34) -8.33 0.000046 -0.08 -8.41
477. D(C 38,C 37,C 11,C 12) -10.76 0.000621 -0.33 -11.09
478. D(C 38,C 37,C 11,C 10) 158.14 -0.003827 2.10 160.24
479. D(C 36,C 37,C 11,C 12) -179.84 0.001426 -0.75 -180.60
480. D(C 38,C 37,C 36,C 41) -1.72 -0.000262 0.12 -1.59
481. D(C 36,C 37,C 11,C 10) -10.94 -0.003023 1.67 -9.26
482. D(C 39,C 38,C 37,C 36) -4.65 -0.000058 0.05 -4.60
483. D(C 39,C 38,C 37,C 11) -173.74 0.000785 -0.39 -174.13
484. D(C 14,C 38,C 37,C 36) 169.29 -0.000602 0.32 169.60
485. D(C 14,C 38,C 37,C 11) 0.19 0.000241 -0.12 0.07
486. D(C 39,C 38,C 14,C 15) -2.03 -0.000441 0.22 -1.81
487. D(C 39,C 38,C 14,C 13) 174.55 -0.001063 0.52 175.07
488. D(C 37,C 38,C 14,C 15) -175.99 0.000106 -0.05 -176.04
489. D(C 37,C 38,C 14,C 13) 0.59 -0.000516 0.25 0.84
490. D(C 40,C 39,C 38,C 14) -168.88 0.000763 -0.39 -169.26
491. D(C 17,C 39,C 38,C 37) 179.58 -0.000039 0.00 179.58
492. D(C 17,C 39,C 38,C 14) 5.57 0.000495 -0.27 5.30
493. D(C 40,C 39,C 17,C 18) -12.73 -0.000411 0.25 -12.47
494. D(C 40,C 39,C 17,C 16) 169.47 -0.000424 0.23 169.70
495. D(C 38,C 39,C 17,C 18) 172.83 -0.000150 0.14 172.97
496. D(C 40,C 39,C 38,C 37) 5.14 0.000229 -0.12 5.02
497. D(C 38,C 39,C 17,C 16) -4.97 -0.000163 0.11 -4.86
498. D(C 41,C 40,C 20,C 21) 4.56 0.000460 -0.24 4.31
499. D(C 41,C 40,C 20,C 19) -172.80 0.000175 -0.13 -172.93
500. D(C 39,C 40,C 20,C 21) -170.69 0.000795 -0.42 -171.11
501. D(C 39,C 40,C 20,C 19) 11.95 0.000511 -0.30 11.65
502. D(C 41,C 40,C 39,C 38) 0.83 -0.000082 0.03 0.85
503. D(C 41,C 40,C 39,C 17) -173.59 0.000180 -0.09 -173.69
504. D(C 20,C 40,C 39,C 38) 176.05 -0.000419 0.20 176.24
505. D(C 20,C 40,C 39,C 17) 1.63 -0.000156 0.08 1.70
506. D(C 42,C 41,C 40,C 39) 172.39 -0.001182 0.63 173.02
507. D(C 42,C 41,C 40,C 20) -2.88 -0.000861 0.46 -2.42
508. D(C 36,C 41,C 40,C 39) -7.26 -0.000252 0.15 -7.12
509. D(C 36,C 41,C 40,C 20) 177.46 0.000069 -0.02 177.45
510. D(C 42,C 41,C 36,C 37) -171.92 0.001359 -0.70 -172.63
511. D(C 42,C 41,C 36,C 34) 3.83 0.000221 -0.07 3.76
512. D(C 40,C 41,C 36,C 37) 7.74 0.000430 -0.23 7.51
513. D(C 40,C 41,C 36,C 34) -176.51 -0.000708 0.41 -176.10
514. D(C 30,C 42,C 41,C 36) -0.80 -0.000003 -0.01 -0.81
515. D(C 22,C 42,C 41,C 40) -1.43 0.000218 -0.12 -1.56
516. D(C 22,C 42,C 41,C 36) 178.23 -0.000707 0.35 178.57
517. D(C 41,C 42,C 30,C 31) -1.79 -0.000436 0.21 -1.58
518. D(C 41,C 42,C 30,C 29) 179.27 -0.001877 0.99 180.26
519. D(C 22,C 42,C 30,C 31) 179.18 0.000259 -0.14 179.03
520. D(C 22,C 42,C 30,C 29) 0.23 -0.001182 0.64 0.87
521. D(C 41,C 42,C 22,C 23) -178.31 0.001150 -0.60 -178.90
522. D(C 41,C 42,C 22,C 21) 4.06 0.000802 -0.42 3.65
523. D(C 30,C 42,C 22,C 23) 0.74 0.000457 -0.24 0.49
524. D(C 30,C 42,C 41,C 40) 179.54 0.000922 -0.48 179.06
525. D(C 30,C 42,C 22,C 21) -176.89 0.000108 -0.06 -176.96
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.949791 -2.594546 4.159793
C 5.797066 -1.445714 3.486964
C 7.000884 -0.574028 3.193258
C 6.960791 0.443752 2.045594
C 8.375499 1.077537 1.927115
C 9.228946 0.012073 1.308417
C 10.348491 0.054220 0.481809
C 10.687899 -1.076540 -0.470446
C 11.644301 -0.403251 -1.470223
C 12.963342 -0.086922 -0.779477
C 12.775714 0.709036 0.490825
C 13.851460 1.121469 1.297644
C 15.000875 1.829245 0.636321
C 16.367684 1.666681 1.298934
C 16.336843 1.194369 2.724565
C 17.538735 1.143533 3.404535
C 17.594831 0.703711 4.715051
C 16.457020 0.254055 5.356857
C 16.585198 -0.142160 6.799723
C 15.355733 -0.798162 7.434250
C 14.186156 -1.044187 6.523143
C 13.172141 -1.827285 6.988695
C 11.982109 -2.040249 6.252432
C 10.947144 -2.829921 6.746501
C 9.744765 -2.971882 6.051137
C 8.639535 -3.714104 6.541844
C 7.426502 -3.706073 5.911486
C 7.245890 -2.955952 4.730496
C 8.350126 -2.340129 4.176068
C 9.600295 -2.294029 4.808353
C 10.657479 -1.510820 4.281365
C 10.488080 -0.828305 3.023631
C 9.323447 -1.023212 2.323795
C 8.112644 -1.619305 2.901460
C 11.590497 -0.007076 2.500974
C 11.566945 0.486568 1.169228
C 12.794949 0.062361 3.220091
C 13.912606 0.717243 2.635453
C 15.164792 0.753553 3.353119
C 15.238074 0.225910 4.664572
C 14.097025 -0.441280 5.237898
C 12.924401 -0.583270 4.493512
C 11.847211 -1.371164 5.000518
H 5.095584 -3.211939 4.399656
H 4.814140 -1.052155 3.273396
H 7.193754 -0.014656 4.122369
H 6.237688 1.241856 2.221552
H 6.675502 -0.086792 1.134595
H 8.708775 1.185691 2.972104
H 8.405100 2.091021 1.532741
H 9.789636 -1.416925 -0.990089
H 11.148233 -1.946958 0.008429
H 11.826537 -1.037811 -2.340025
H 11.169193 0.519227 -1.810498
H 13.352551 -1.038183 -0.392391
H 13.705679 0.309573 -1.472057
H 14.740296 2.894312 0.615832
H 15.055839 1.511937 -0.405687
H 16.982073 0.966695 0.722970
H 16.891306 2.626780 1.279326
H 18.444679 1.456500 2.904334
H 18.537791 0.708331 5.243638
H 16.818259 0.773970 7.353443
H 17.458025 -0.791941 6.905300
H 15.633484 -1.746200 7.901250
H 14.992243 -0.153704 8.242186
H 13.249431 -2.276838 7.969653
H 11.056579 -3.290932 7.718303
H 8.757606 -4.239103 7.479313
H 6.592771 -4.255957 6.325107
H 7.662019 -2.301058 2.161370
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.243476 -4.902981 7.860869
1 C 6.0000 0 12.011 10.954867 -2.732004 6.589408
2 C 6.0000 0 12.011 13.229753 -1.084756 6.034383
3 C 6.0000 0 12.011 13.153988 0.838570 3.865612
4 C 6.0000 0 12.011 15.827400 2.036250 3.641719
5 C 6.0000 0 12.011 17.440181 0.022815 2.472550
6 C 6.0000 0 12.011 19.555814 0.102461 0.910486
7 C 6.0000 0 12.011 20.197202 -2.034365 -0.889013
8 C 6.0000 0 12.011 22.004540 -0.762034 -2.778319
9 C 6.0000 0 12.011 24.497167 -0.164258 -1.472997
10 C 6.0000 0 12.011 24.142600 1.339884 0.927525
11 C 6.0000 0 12.011 26.175465 2.119269 2.452193
12 C 6.0000 0 12.011 28.347546 3.456771 1.202473
13 C 6.0000 0 12.011 30.930440 3.149570 2.454629
14 C 6.0000 0 12.011 30.872160 2.257030 5.148682
15 C 6.0000 0 12.011 33.143406 2.160963 6.433639
16 C 6.0000 0 12.011 33.249412 1.329821 8.910155
17 C 6.0000 0 12.011 31.099260 0.480094 10.122994
18 C 6.0000 0 12.011 31.341483 -0.268643 12.849615
19 C 6.0000 0 12.011 29.018130 -1.508307 14.048697
20 C 6.0000 0 12.011 26.807950 -1.973227 12.326954
21 C 6.0000 0 12.011 24.891738 -3.453068 13.206719
22 C 6.0000 0 12.011 22.642904 -3.855513 11.815385
23 C 6.0000 0 12.011 20.687104 -5.347776 12.749039
24 C 6.0000 0 12.011 18.414936 -5.616043 11.434992
25 C 6.0000 0 12.011 16.326356 -7.018640 12.362294
26 C 6.0000 0 12.011 14.034055 -7.003463 11.171090
27 C 6.0000 0 12.011 13.692748 -5.585940 8.939341
28 C 6.0000 0 12.011 15.779452 -4.422203 7.891624
29 C 6.0000 0 12.011 18.141928 -4.335086 9.086471
30 C 6.0000 0 12.011 20.139717 -2.855035 8.090607
31 C 6.0000 0 12.011 19.819599 -1.565271 5.713835
32 C 6.0000 0 12.011 17.618762 -1.933591 4.391336
33 C 6.0000 0 12.011 15.330675 -3.060043 5.482964
34 C 6.0000 0 12.011 21.902865 -0.013371 4.726155
35 C 6.0000 0 12.011 21.858357 0.919481 2.209522
36 C 6.0000 0 12.011 24.178950 0.117845 6.085090
37 C 6.0000 0 12.011 26.291015 1.355392 4.980285
38 C 6.0000 0 12.011 28.657304 1.424009 6.336477
39 C 6.0000 0 12.011 28.795787 0.426909 8.814764
40 C 6.0000 0 12.011 26.639516 -0.833898 9.898192
41 C 6.0000 0 12.011 24.423577 -1.102221 8.491508
42 C 6.0000 0 12.011 22.387984 -2.591124 9.449609
43 H 1.0000 0 1.008 9.629258 -6.069686 8.314144
44 H 1.0000 0 1.008 9.097407 -1.988285 6.185821
45 H 1.0000 0 1.008 13.594226 -0.027695 7.790149
46 H 1.0000 0 1.008 11.787522 2.346768 4.198125
47 H 1.0000 0 1.008 12.614871 -0.164013 2.144073
48 H 1.0000 0 1.008 16.457199 2.240632 5.616462
49 H 1.0000 0 1.008 15.883338 3.951458 2.896460
50 H 1.0000 0 1.008 18.499730 -2.677600 -1.870997
51 H 1.0000 0 1.008 21.067107 -3.679217 0.015928
52 H 1.0000 0 1.008 22.348915 -1.961178 -4.422006
53 H 1.0000 0 1.008 21.106717 0.981197 -3.421345
54 H 1.0000 0 1.008 25.232665 -1.961881 -0.741511
55 H 1.0000 0 1.008 25.899979 0.585009 -2.781785
56 H 1.0000 0 1.008 27.855123 5.469456 1.163754
57 H 1.0000 0 1.008 28.451412 2.857146 -0.766637
58 H 1.0000 0 1.008 32.091468 1.826788 1.366215
59 H 1.0000 0 1.008 31.919943 4.963894 2.417576
60 H 1.0000 0 1.008 34.855393 2.752387 5.488395
61 H 1.0000 0 1.008 35.031347 1.338552 9.909040
62 H 1.0000 0 1.008 31.781903 1.462591 13.895993
63 H 1.0000 0 1.008 32.990887 -1.496552 13.049125
64 H 1.0000 0 1.008 29.543003 -3.299840 14.931199
65 H 1.0000 0 1.008 28.331233 -0.290458 15.575474
66 H 1.0000 0 1.008 25.037797 -4.302601 15.060461
67 H 1.0000 0 1.008 20.893906 -6.218960 14.585478
68 H 1.0000 0 1.008 16.549477 -8.010744 14.133853
69 H 1.0000 0 1.008 12.458532 -8.042593 11.952720
70 H 1.0000 0 1.008 14.479118 -4.348370 4.084397
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:20.394
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.73351471536431
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2548243 -0.108255E+03 0.149E-01 0.36 0.0 T
2 -108.2547898 0.344964E-04 0.919E-02 0.36 1.0 T
3 -108.2515961 0.319367E-02 0.230E-01 0.38 1.0 T
4 -108.2547538 -0.315766E-02 0.301E-02 0.37 1.0 T
5 -108.2548255 -0.717274E-04 0.106E-02 0.36 1.1 T
6 -108.2548369 -0.114135E-04 0.293E-03 0.36 4.1 T
7 -108.2548374 -0.497952E-06 0.120E-03 0.36 9.9 T
8 -108.2548375 -0.487561E-07 0.404E-04 0.36 29.4 T
9 -108.2548375 -0.907890E-08 0.127E-04 0.36 93.2 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6555952 -17.8397
... ... ... ...
94 2.0000 -0.3854888 -10.4897
95 2.0000 -0.3825909 -10.4108
96 2.0000 -0.3668777 -9.9833
97 2.0000 -0.3613711 -9.8334
98 2.0000 -0.3568571 -9.7106
99 2.0000 -0.3334375 -9.0733
100 1.9983 -0.3053519 -8.3090 (HOMO)
101 0.0017 -0.2919676 -7.9448 (LUMO)
102 -0.2715675 -7.3897
103 -0.2478959 -6.7456
104 -0.2354149 -6.4060
105 -0.2338194 -6.3625
... ... ...
200 0.7457652 20.2933
-------------------------------------------------------------
HL-Gap 0.0133843 Eh 0.3642 eV
Fermi-level -0.2986597 Eh -8.1269 eV
SCC (total) 0 d, 0 h, 0 min, 0.170 sec
SCC setup ... 0 min, 0.001 sec ( 0.394%)
Dispersion ... 0 min, 0.002 sec ( 0.946%)
classical contributions ... 0 min, 0.000 sec ( 0.210%)
integral evaluation ... 0 min, 0.020 sec ( 12.007%)
iterations ... 0 min, 0.072 sec ( 42.593%)
molecular gradient ... 0 min, 0.074 sec ( 43.318%)
printout ... 0 min, 0.001 sec ( 0.523%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.359353985460 Eh ::
:: gradient norm 0.040668450556 Eh/a0 ::
:: HOMO-LUMO gap 0.364204225428 eV ::
::.................................................::
:: SCC energy -108.254837484118 Eh ::
:: -> isotropic ES 0.006099233979 Eh ::
:: -> anisotropic ES 0.012203429022 Eh ::
:: -> anisotropic XC 0.047923330952 Eh ::
:: -> dispersion -0.114209004458 Eh ::
:: repulsion energy 1.894687748570 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000001 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.359353985460 Eh |
| GRADIENT NORM 0.040668450556 Eh/α |
| HOMO-LUMO GAP 0.364204225428 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:20.593
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.199 sec
* cpu-time: 0 d, 0 h, 0 min, 0.198 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.170 sec
* cpu-time: 0 d, 0 h, 0 min, 0.170 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.359353985460
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.359353985 Eh
Current gradient norm .... 0.040668451 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 .... 0.784270667
Lowest eigenvalues of augmented Hessian:
-0.021005669 0.007882585 0.009715434 0.012008652 0.012456306
Length of the computed step .... 0.791077435
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.021006
iter: 1 x= -0.035234 g= 37.656573 f(x)= 0.535804
iter: 2 x= -0.052111 g= 12.888487 f(x)= 0.217516
iter: 3 x= -0.067152 g= 5.185488 f(x)= 0.077996
iter: 4 x= -0.074628 g= 2.768755 f(x)= 0.020697
iter: 5 x= -0.075848 g= 2.116486 f(x)= 0.002584
iter: 6 x= -0.075875 g= 2.030135 f(x)= 0.000053
iter: 7 x= -0.075875 g= 2.028333 f(x)= 0.000000
iter: 8 x= -0.075875 g= 2.028333 f(x)= 0.000000
The output lambda is .... -0.075875 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0613718463 RMS(Int)= 0.3875728024
Iter 1: RMS(Cart)= 0.0017894354 RMS(Int)= 0.0006685583
Iter 2: RMS(Cart)= 0.0001007259 RMS(Int)= 0.0000355766
Iter 3: RMS(Cart)= 0.0000072279 RMS(Int)= 0.0000031626
Iter 4: RMS(Cart)= 0.0000005182 RMS(Int)= 0.0000002214
Iter 5: RMS(Cart)= 0.0000000393 RMS(Int)= 0.0000000180
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0086335922 0.0000050000 NO
RMS gradient 0.0011685638 0.0001000000 NO
MAX gradient 0.0078428302 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0872189286 0.0040000000 NO
........................................................
Max(Bonds) 0.0029 Max(Angles) 1.48
Max(Dihed) 5.00 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) 1.3401 0.000055 -0.0006 1.3395
2. B(C 2,C 1) 1.5150 0.000163 -0.0009 1.5141
3. B(C 3,C 2) 1.5345 0.000289 -0.0019 1.5326
4. B(C 4,C 3) 1.5547 0.000440 -0.0022 1.5525
5. B(C 5,C 4) 1.4988 -0.000274 0.0021 1.5009
6. B(C 6,C 5) 1.3923 -0.000469 0.0011 1.3934
7. B(C 7,C 6) 1.5168 0.000203 -0.0019 1.5149
8. B(C 8,C 7) 1.5387 -0.000090 0.0004 1.5391
9. B(C 9,C 8) 1.5222 -0.000196 0.0007 1.5229
10. B(C 10,C 9) 1.5108 0.000017 0.0007 1.5115
11. B(C 11,C 10) 1.4065 -0.000155 -0.0018 1.4047
12. B(C 12,C 11) 1.5031 0.000125 -0.0002 1.5030
13. B(C 13,C 12) 1.5276 -0.000009 -0.0003 1.5274
14. B(C 14,C 13) 1.5021 0.000036 -0.0002 1.5020
15. B(C 15,C 14) 1.3818 -0.000075 0.0002 1.3820
16. B(C 16,C 15) 1.3835 0.000066 -0.0003 1.3832
17. B(C 17,C 16) 1.3816 -0.000047 0.0002 1.3818
18. B(C 18,C 17) 1.5018 -0.000012 0.0001 1.5018
19. B(C 19,C 18) 1.5312 0.000032 -0.0002 1.5310
20. B(C 20,C 19) 1.5028 0.000030 0.0000 1.5029
21. B(C 21,C 20) 1.3632 -0.000027 0.0000 1.3632
22. B(C 22,C 21) 1.4155 0.000165 -0.0005 1.4150
23. B(C 23,C 22) 1.3924 0.000030 -0.0001 1.3923
24. B(C 24,C 23) 1.3962 0.000125 -0.0005 1.3957
25. B(C 25,C 24) 1.4189 0.000097 -0.0003 1.4186
26. B(C 26,C 25) 1.3671 0.000043 -0.0005 1.3666
27. B(C 27,C 26) 1.4107 0.000055 -0.0000 1.4107
28. B(C 27,C 0) 1.4616 0.000112 -0.0006 1.4610
29. B(C 28,C 27) 1.3806 -0.000181 0.0005 1.3811
30. B(C 29,C 28) 1.4017 0.000104 0.0000 1.4017
31. B(C 29,C 24) 1.4230 -0.000199 0.0005 1.4235
32. B(C 30,C 29) 1.4173 -0.000130 0.0004 1.4177
33. B(C 31,C 30) 1.4410 0.000184 -0.0004 1.4406
34. B(C 32,C 31) 1.3726 -0.000333 0.0017 1.3744
35. B(C 32,C 5) 1.4532 -0.000224 -0.0029 1.4503
36. B(C 33,C 32) 1.4680 -0.000520 0.0019 1.4699
37. B(C 33,C 28) 1.4834 -0.000344 0.0017 1.4851
38. B(C 33,C 2) 1.5536 0.000225 -0.0012 1.5525
39. B(C 34,C 31) 1.4707 -0.000269 0.0012 1.4719
40. B(C 35,C 34) 1.4205 -0.000269 0.0002 1.4207
41. B(C 35,C 10) 1.4039 0.000571 -0.0028 1.4011
42. B(C 35,C 6) 1.4643 0.000286 -0.0023 1.4620
43. B(C 36,C 34) 1.4045 0.000097 -0.0009 1.4036
44. B(C 37,C 36) 1.4212 -0.000018 0.0000 1.4212
45. B(C 37,C 11) 1.3989 0.000171 -0.0001 1.3988
46. B(C 38,C 37) 1.4437 -0.000296 0.0005 1.4443
47. B(C 38,C 14) 1.4011 0.000076 -0.0002 1.4009
48. B(C 39,C 38) 1.4155 0.000074 -0.0002 1.4153
49. B(C 39,C 17) 1.4021 0.000071 -0.0003 1.4018
50. B(C 40,C 39) 1.4408 -0.000071 0.0004 1.4412
51. B(C 40,C 20) 1.4224 0.000152 -0.0003 1.4221
52. B(C 41,C 40) 1.3962 -0.000098 0.0001 1.3963
53. B(C 41,C 36) 1.4336 -0.000236 0.0006 1.4342
54. B(C 42,C 41) 1.4276 0.000138 -0.0003 1.4273
55. B(C 42,C 30) 1.3972 -0.000170 0.0008 1.3980
56. B(C 42,C 22) 1.4259 -0.000107 0.0001 1.4260
57. B(H 43,C 0) 1.0809 0.000025 -0.0001 1.0808
58. B(H 44,C 1) 1.0801 0.000034 -0.0001 1.0800
59. B(H 45,C 2) 1.1015 -0.000034 0.0001 1.1016
60. B(H 46,C 3) 1.0912 -0.000021 0.0002 1.0914
61. B(H 47,C 3) 1.0921 -0.000029 0.0001 1.0922
62. B(H 48,C 4) 1.1022 0.000253 -0.0013 1.1008
63. B(H 49,C 4) 1.0879 -0.000056 0.0000 1.0880
64. B(H 50,C 7) 1.0921 0.000021 -0.0001 1.0920
65. B(H 51,C 7) 1.0949 0.000086 -0.0004 1.0945
66. B(H 52,C 8) 1.0920 -0.000002 0.0000 1.0920
67. B(H 53,C 8) 1.0920 -0.000050 0.0002 1.0922
68. B(H 54,C 9) 1.0983 -0.000051 0.0003 1.0985
69. B(H 55,C 9) 1.0899 0.000008 -0.0001 1.0898
70. B(H 56,C 12) 1.0967 -0.000012 0.0001 1.0968
71. B(H 57,C 12) 1.0906 0.000050 -0.0004 1.0903
72. B(H 58,C 13) 1.0951 -0.000009 -0.0000 1.0951
73. B(H 59,C 13) 1.0938 0.000001 0.0001 1.0938
74. B(H 60,C 15) 1.0811 0.000015 -0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000006 -0.0000 1.0810
76. B(H 62,C 18) 1.0955 0.000024 -0.0001 1.0954
77. B(H 63,C 18) 1.0932 -0.000015 0.0001 1.0933
78. B(H 64,C 19) 1.0927 -0.000015 0.0001 1.0928
79. B(H 65,C 19) 1.0955 0.000022 -0.0001 1.0954
80. B(H 66,C 21) 1.0818 -0.000001 0.0000 1.0818
81. B(H 67,C 23) 1.0812 -0.000014 0.0000 1.0812
82. B(H 68,C 25) 1.0809 -0.000007 -0.0000 1.0809
83. B(H 69,C 26) 1.0810 0.000007 -0.0001 1.0809
84. B(H 70,C 33) 1.1025 0.000061 -0.0004 1.1021
85. A(C 1,C 0,C 27) 120.60 0.000195 -0.15 120.45
86. A(C 27,C 0,H 43) 118.22 0.000027 0.01 118.23
87. A(C 1,C 0,H 43) 120.73 -0.000246 0.16 120.89
88. A(C 0,C 1,C 2) 120.00 0.000265 -0.18 119.82
89. A(C 0,C 1,H 44) 121.02 -0.000246 0.17 121.19
90. A(C 2,C 1,H 44) 118.37 -0.000030 0.03 118.40
91. A(C 33,C 2,H 45) 112.01 0.000805 -0.56 111.45
92. A(C 3,C 2,C 33) 108.93 -0.000364 0.22 109.15
93. A(C 1,C 2,H 45) 105.53 -0.000411 0.23 105.76
94. A(C 1,C 2,C 33) 102.59 -0.000524 0.37 102.96
95. A(C 1,C 2,C 3) 120.39 0.000734 -0.40 119.99
96. A(C 3,C 2,H 45) 107.37 -0.000149 0.06 107.44
97. A(C 2,C 3,C 4) 107.67 -0.000091 0.02 107.70
98. A(C 4,C 3,H 46) 108.49 -0.000530 0.34 108.83
99. A(C 2,C 3,H 47) 107.97 -0.000307 0.21 108.18
100. A(C 4,C 3,H 47) 111.85 0.000608 -0.37 111.48
101. A(C 2,C 3,H 46) 112.45 0.000308 -0.19 112.26
102. A(H 46,C 3,H 47) 108.46 0.000036 -0.03 108.43
103. A(C 3,C 4,H 48) 104.06 -0.001346 0.91 104.96
104. A(C 3,C 4,H 49) 115.60 0.000793 -0.69 114.91
105. A(C 5,C 4,H 48) 106.80 -0.001392 0.88 107.67
106. A(C 3,C 4,C 5) 105.06 0.000185 -0.13 104.93
107. A(H 48,C 4,H 49) 104.13 -0.001801 1.11 105.23
108. A(C 5,C 4,H 49) 119.81 0.002721 -1.48 118.33
109. A(C 4,C 5,C 6) 132.96 0.002179 -1.47 131.48
110. A(C 4,C 5,C 32) 104.78 -0.001250 0.82 105.60
111. A(C 6,C 5,C 32) 112.59 -0.001327 0.85 113.44
112. A(C 7,C 6,C 35) 109.19 -0.000310 0.25 109.44
113. A(C 5,C 6,C 35) 113.54 0.000326 -0.09 113.45
114. A(C 5,C 6,C 7) 122.01 -0.001569 0.92 122.93
115. A(C 6,C 7,H 51) 114.34 -0.000583 0.32 114.66
116. A(C 8,C 7,H 50) 109.78 0.000031 -0.01 109.77
117. A(C 6,C 7,H 50) 110.31 0.000185 -0.07 110.23
118. A(C 6,C 7,C 8) 102.76 0.001009 -0.63 102.13
119. A(H 50,C 7,H 51) 107.83 -0.000334 0.19 108.02
120. A(C 8,C 7,H 51) 111.76 -0.000244 0.15 111.91
121. A(C 7,C 8,C 9) 109.55 -0.000443 0.28 109.83
122. A(C 9,C 8,H 52) 109.73 0.000268 -0.16 109.58
123. A(C 7,C 8,H 52) 111.53 -0.000391 0.20 111.73
124. A(C 9,C 8,H 53) 110.05 0.000029 -0.01 110.04
125. A(H 52,C 8,H 53) 108.38 0.000129 -0.09 108.29
126. A(C 7,C 8,H 53) 107.56 0.000417 -0.22 107.33
127. A(C 8,C 9,H 55) 112.18 0.000544 -0.38 111.79
128. A(C 10,C 9,H 55) 115.29 -0.000382 0.16 115.45
129. A(C 8,C 9,C 10) 112.55 -0.000313 0.30 112.85
130. A(C 10,C 9,H 54) 101.77 0.000062 -0.03 101.74
131. A(C 8,C 9,H 54) 106.68 0.000049 -0.03 106.65
132. A(H 54,C 9,H 55) 107.32 0.000041 -0.03 107.29
133. A(C 11,C 10,C 35) 115.33 -0.001149 0.67 116.00
134. A(C 9,C 10,C 35) 115.45 -0.000555 0.36 115.82
135. A(C 9,C 10,C 11) 122.81 -0.000006 0.15 122.96
136. A(C 10,C 11,C 37) 119.82 0.000032 0.13 119.95
137. A(C 12,C 11,C 37) 121.56 -0.000059 -0.03 121.53
138. A(C 10,C 11,C 12) 118.07 -0.000451 0.26 118.33
139. A(H 56,C 12,H 57) 106.06 -0.000202 0.13 106.19
140. A(C 13,C 12,H 57) 109.78 0.000124 -0.09 109.69
141. A(C 11,C 12,C 13) 116.31 0.000140 -0.06 116.25
142. A(C 11,C 12,H 57) 108.78 -0.000505 0.28 109.05
143. A(C 13,C 12,H 56) 108.91 0.000094 -0.05 108.85
144. A(C 11,C 12,H 56) 106.49 0.000326 -0.20 106.29
145. A(C 12,C 13,C 14) 115.26 0.000031 -0.03 115.23
146. A(H 58,C 13,H 59) 106.44 -0.000017 0.00 106.45
147. A(C 12,C 13,H 59) 109.10 0.000230 -0.10 109.00
148. A(C 14,C 13,H 59) 107.63 -0.000027 0.02 107.64
149. A(C 14,C 13,H 58) 108.04 -0.000046 0.02 108.06
150. A(C 12,C 13,H 58) 109.99 -0.000174 0.09 110.08
151. A(C 13,C 14,C 15) 117.43 0.000043 -0.01 117.42
152. A(C 15,C 14,C 38) 119.69 -0.000059 0.03 119.72
153. A(C 13,C 14,C 38) 122.81 -0.000004 -0.01 122.80
154. A(C 14,C 15,C 16) 120.87 0.000071 -0.02 120.85
155. A(C 16,C 15,H 60) 119.76 -0.000051 0.02 119.78
156. A(C 14,C 15,H 60) 119.37 -0.000018 -0.00 119.37
157. A(C 15,C 16,H 61) 119.81 -0.000006 0.01 119.82
158. A(C 17,C 16,H 61) 119.51 -0.000001 -0.00 119.51
159. A(C 15,C 16,C 17) 120.67 0.000007 -0.01 120.67
160. A(C 18,C 17,C 39) 122.91 -0.000087 0.06 122.97
161. A(C 16,C 17,C 39) 119.55 -0.000048 0.01 119.56
162. A(C 16,C 17,C 18) 117.51 0.000134 -0.07 117.44
163. A(C 19,C 18,H 62) 108.64 -0.000112 0.07 108.71
164. A(C 19,C 18,H 63) 110.27 0.000087 -0.06 110.21
165. A(H 62,C 18,H 63) 106.16 -0.000054 0.03 106.20
166. A(C 17,C 18,H 63) 108.53 0.000083 -0.06 108.46
167. A(C 17,C 18,H 62) 106.45 -0.000073 0.05 106.50
168. A(C 17,C 18,C 19) 116.27 0.000052 -0.02 116.25
169. A(C 20,C 19,H 65) 106.57 -0.000052 0.02 106.59
170. A(C 20,C 19,H 64) 108.35 0.000069 -0.06 108.29
171. A(C 18,C 19,C 20) 116.35 0.000021 -0.00 116.34
172. A(C 18,C 19,H 64) 110.16 0.000138 -0.08 110.09
173. A(H 64,C 19,H 65) 106.23 -0.000048 0.03 106.26
174. A(C 18,C 19,H 65) 108.66 -0.000144 0.10 108.76
175. A(C 19,C 20,C 21) 117.77 0.000127 -0.04 117.72
176. A(C 21,C 20,C 40) 120.36 0.000081 -0.06 120.31
177. A(C 19,C 20,C 40) 121.81 -0.000201 0.10 121.91
178. A(C 20,C 21,C 22) 122.29 -0.000014 0.01 122.30
179. A(C 22,C 21,H 66) 117.98 -0.000006 -0.02 117.96
180. A(C 20,C 21,H 66) 119.69 0.000033 0.00 119.69
181. A(C 21,C 22,C 23) 121.71 0.000166 -0.10 121.61
182. A(C 23,C 22,C 42) 120.49 -0.000016 -0.00 120.48
183. A(C 21,C 22,C 42) 117.75 -0.000139 0.09 117.84
184. A(C 22,C 23,C 24) 121.40 -0.000053 -0.00 121.40
185. A(C 24,C 23,H 67) 119.44 0.000079 -0.02 119.41
186. A(C 22,C 23,H 67) 119.05 0.000001 0.00 119.05
187. A(C 23,C 24,C 29) 118.29 -0.000039 0.05 118.34
188. A(C 23,C 24,C 25) 123.49 0.000171 -0.15 123.34
189. A(C 25,C 24,C 29) 118.17 -0.000119 0.09 118.26
190. A(C 24,C 25,C 26) 121.91 0.000142 -0.10 121.82
191. A(C 26,C 25,H 68) 119.98 -0.000044 0.07 120.05
192. A(C 24,C 25,H 68) 117.96 -0.000096 0.02 117.99
193. A(C 25,C 26,C 27) 120.18 -0.000040 0.00 120.19
194. A(C 27,C 26,H 69) 119.48 0.000129 -0.07 119.40
195. A(C 25,C 26,H 69) 120.33 -0.000093 0.07 120.40
196. A(C 26,C 27,C 28) 118.10 -0.000139 0.13 118.22
197. A(C 0,C 27,C 28) 116.24 -0.000391 0.26 116.51
198. A(C 0,C 27,C 26) 124.88 0.000498 -0.36 124.52
199. A(C 29,C 28,C 33) 120.96 -0.000030 0.03 120.98
200. A(C 27,C 28,C 33) 115.71 -0.000124 0.11 115.82
201. A(C 27,C 28,C 29) 123.15 0.000217 -0.17 122.98
202. A(C 28,C 29,C 30) 121.05 -0.000016 -0.01 121.04
203. A(C 24,C 29,C 30) 120.81 0.000075 -0.04 120.78
204. A(C 24,C 29,C 28) 117.96 -0.000004 0.01 117.97
205. A(C 31,C 30,C 42) 120.13 0.000102 -0.01 120.13
206. A(C 29,C 30,C 42) 119.93 0.000010 -0.03 119.91
207. A(C 29,C 30,C 31) 119.91 -0.000079 0.02 119.92
208. A(C 32,C 31,C 34) 122.28 -0.000006 0.07 122.35
209. A(C 30,C 31,C 34) 119.11 0.000099 -0.14 118.98
210. A(C 30,C 31,C 32) 118.52 -0.000168 0.13 118.65
211. A(C 31,C 32,C 33) 123.84 0.000263 -0.15 123.68
212. A(C 5,C 32,C 33) 120.70 0.000007 0.05 120.75
213. A(C 5,C 32,C 31) 108.07 0.000237 -0.17 107.90
214. A(C 28,C 33,C 32) 113.79 -0.000059 0.06 113.85
215. A(C 2,C 33,C 32) 113.01 0.000455 -0.28 112.73
216. A(C 2,C 33,C 28) 106.27 0.000484 -0.34 105.92
217. A(C 32,C 33,H 70) 108.91 -0.000399 0.23 109.14
218. A(C 28,C 33,H 70) 109.98 0.000005 0.01 109.99
219. A(C 2,C 33,H 70) 104.46 -0.000513 0.32 104.77
220. A(C 35,C 34,C 36) 118.49 0.000148 -0.05 118.44
221. A(C 31,C 34,C 36) 119.24 -0.000249 0.17 119.41
222. A(C 31,C 34,C 35) 120.98 -0.000211 0.07 121.05
223. A(C 10,C 35,C 34) 119.59 -0.000308 0.26 119.85
224. A(C 6,C 35,C 34) 110.57 -0.000456 0.19 110.75
225. A(C 6,C 35,C 10) 122.44 -0.000333 0.24 122.68
226. A(C 37,C 36,C 41) 120.13 -0.000019 -0.00 120.12
227. A(C 34,C 36,C 41) 120.66 0.000227 -0.07 120.59
228. A(C 34,C 36,C 37) 119.11 -0.000258 0.11 119.23
229. A(C 36,C 37,C 38) 119.29 0.000061 -0.01 119.28
230. A(C 11,C 37,C 38) 120.40 0.000113 -0.05 120.35
231. A(C 11,C 37,C 36) 119.48 -0.000275 0.12 119.60
232. A(C 37,C 38,C 39) 119.74 -0.000078 0.04 119.78
233. A(C 14,C 38,C 39) 119.31 -0.000011 -0.02 119.30
234. A(C 14,C 38,C 37) 120.69 0.000054 -0.00 120.69
235. A(C 38,C 39,C 40) 120.02 0.000028 -0.03 119.98
236. A(C 17,C 39,C 40) 120.09 -0.000056 0.03 120.12
237. A(C 17,C 39,C 38) 119.67 0.000013 0.01 119.68
238. A(C 39,C 40,C 41) 120.01 -0.000069 0.04 120.04
239. A(C 20,C 40,C 41) 119.42 -0.000079 0.04 119.46
240. A(C 20,C 40,C 39) 120.41 0.000132 -0.06 120.35
241. A(C 40,C 41,C 42) 120.03 -0.000051 0.05 120.09
242. A(C 36,C 41,C 42) 119.73 0.000016 -0.05 119.67
243. A(C 36,C 41,C 40) 120.24 0.000036 -0.00 120.24
244. A(C 30,C 42,C 41) 120.99 -0.000201 0.10 121.09
245. A(C 22,C 42,C 41) 119.96 0.000155 -0.11 119.85
246. A(C 22,C 42,C 30) 119.05 0.000042 0.01 119.06
247. D(C 2,C 1,C 0,C 27) 6.06 0.001127 -0.64 5.41
248. D(H 44,C 1,C 0,C 27) -164.84 0.001217 -0.82 -165.66
249. D(H 44,C 1,C 0,H 43) 7.39 0.001013 -0.67 6.73
250. D(C 2,C 1,C 0,H 43) 178.29 0.000923 -0.50 177.80
251. D(C 3,C 2,C 1,H 44) -30.55 -0.001798 1.26 -29.28
252. D(C 33,C 2,C 1,C 0) 37.23 -0.001234 0.73 37.95
253. D(C 33,C 2,C 1,H 44) -151.64 -0.001342 0.91 -150.73
254. D(H 45,C 2,C 1,H 44) 90.94 -0.001849 1.28 92.21
255. D(H 45,C 2,C 1,C 0) -80.20 -0.001741 1.09 -79.11
256. D(C 3,C 2,C 1,C 0) 158.31 -0.001690 1.08 159.39
257. D(H 46,C 3,C 2,C 33) -176.54 0.001835 -1.05 -177.59
258. D(C 4,C 3,C 2,C 33) -57.09 0.001305 -0.73 -57.82
259. D(C 4,C 3,C 2,C 1) -175.01 0.001809 -1.14 -176.15
260. D(H 47,C 3,C 2,C 33) 63.84 0.001806 -1.04 62.80
261. D(H 46,C 3,C 2,C 1) 65.54 0.002339 -1.47 64.07
262. D(H 47,C 3,C 2,H 45) -174.66 0.002477 -1.54 -176.20
263. D(C 4,C 3,C 2,H 45) 64.41 0.001976 -1.23 63.18
264. D(H 47,C 3,C 2,C 1) -54.08 0.002310 -1.45 -55.53
265. D(H 46,C 3,C 2,H 45) -55.04 0.002506 -1.55 -56.59
266. D(H 48,C 4,C 3,C 2) -38.27 0.002522 -1.70 -39.96
267. D(C 5,C 4,C 3,C 2) 73.81 0.000529 -0.44 73.37
268. D(H 48,C 4,C 3,H 47) -156.73 0.002602 -1.76 -158.49
269. D(H 49,C 4,C 3,C 2) -151.78 0.005168 -3.23 -155.01
270. D(H 49,C 4,C 3,H 46) -29.84 0.005176 -3.25 -33.09
271. D(H 49,C 4,C 3,H 47) 89.76 0.005248 -3.30 86.46
272. D(C 5,C 4,C 3,H 46) -164.25 0.000538 -0.46 -164.70
273. D(C 5,C 4,C 3,H 47) -44.65 0.000609 -0.51 -45.16
274. D(H 48,C 4,C 3,H 46) 83.68 0.002531 -1.71 81.96
275. D(C 6,C 5,C 4,H 48) -99.85 -0.001736 1.15 -98.70
276. D(C 6,C 5,C 4,H 49) 17.97 -0.003486 2.41 20.38
277. D(C 6,C 5,C 4,C 3) 150.03 0.000243 -0.14 149.89
278. D(C 32,C 5,C 4,H 48) 42.18 -0.003330 2.11 44.29
279. D(C 32,C 5,C 4,H 49) 160.01 -0.005080 3.37 163.37
280. D(C 32,C 5,C 4,C 3) -67.93 -0.001351 0.82 -67.12
281. D(C 35,C 6,C 5,C 4) 72.48 -0.002697 1.58 74.06
282. D(C 35,C 6,C 5,C 32) -67.41 -0.001163 0.66 -66.75
283. D(C 7,C 6,C 5,C 4) -153.49 -0.004698 2.92 -150.57
284. D(C 7,C 6,C 5,C 32) 66.62 -0.003164 2.00 68.63
285. D(H 51,C 7,C 6,C 35) 58.01 0.000983 -0.71 57.30
286. D(H 50,C 7,C 6,C 5) 43.98 0.001912 -1.41 42.57
287. D(C 8,C 7,C 6,C 35) -63.30 0.000923 -0.65 -63.94
288. D(C 8,C 7,C 6,C 5) 160.96 0.002565 -1.77 159.19
289. D(H 51,C 7,C 6,C 5) -77.73 0.002625 -1.83 -79.56
290. D(H 50,C 7,C 6,C 35) 179.72 0.000270 -0.29 179.43
291. D(H 53,C 8,C 7,H 51) -173.02 -0.000221 0.17 -172.85
292. D(H 53,C 8,C 7,H 50) 67.39 0.000332 -0.16 67.23
293. D(H 52,C 8,C 7,H 51) 68.27 -0.000413 0.29 68.57
294. D(H 52,C 8,C 7,C 6) -168.68 -0.000613 0.37 -168.31
295. D(H 52,C 8,C 7,H 50) -51.32 0.000140 -0.03 -51.35
296. D(C 9,C 8,C 7,H 51) -53.41 -0.000191 0.17 -53.24
297. D(H 53,C 8,C 7,C 6) -49.97 -0.000421 0.24 -49.73
298. D(C 9,C 8,C 7,H 50) -173.01 0.000363 -0.16 -173.16
299. D(C 9,C 8,C 7,C 6) 69.64 -0.000390 0.24 69.88
300. D(H 55,C 9,C 8,H 53) -67.11 -0.001334 1.01 -66.10
301. D(H 55,C 9,C 8,C 7) 174.83 -0.001594 1.12 175.95
302. D(H 55,C 9,C 8,H 52) 52.07 -0.000991 0.80 52.87
303. D(H 54,C 9,C 8,H 52) -65.17 -0.001369 1.06 -64.11
304. D(H 54,C 9,C 8,H 53) 175.65 -0.001712 1.27 176.92
305. D(C 10,C 9,C 8,H 53) 64.86 -0.001663 1.17 66.03
306. D(H 54,C 9,C 8,C 7) 57.59 -0.001972 1.39 58.98
307. D(C 10,C 9,C 8,H 52) -175.96 -0.001320 0.96 -175.00
308. D(C 10,C 9,C 8,C 7) -53.20 -0.001923 1.28 -51.92
309. D(C 11,C 10,C 9,C 8) -179.80 0.000317 -0.31 -180.11
310. D(C 11,C 10,C 9,H 54) 66.37 0.000354 -0.39 65.98
311. D(C 35,C 10,C 9,H 55) 160.08 0.004430 -2.93 157.15
312. D(C 35,C 10,C 9,C 8) 29.68 0.004305 -2.83 26.84
313. D(C 11,C 10,C 9,H 55) -49.40 0.000442 -0.40 -49.80
314. D(C 35,C 10,C 9,H 54) -84.15 0.004343 -2.92 -87.07
315. D(C 37,C 11,C 10,C 35) 29.42 0.004018 -2.55 26.88
316. D(C 37,C 11,C 10,C 9) -121.13 0.007843 -5.00 -126.13
317. D(C 12,C 11,C 10,C 35) -158.95 0.000392 -0.29 -159.24
318. D(C 12,C 11,C 10,C 9) 50.50 0.004217 -2.74 47.75
319. D(H 57,C 12,C 11,C 37) 144.77 -0.001126 0.69 145.46
320. D(H 57,C 12,C 11,C 10) -26.71 0.002559 -1.63 -28.34
321. D(H 56,C 12,C 11,C 37) -101.32 -0.001436 0.87 -100.44
322. D(H 56,C 12,C 11,C 10) 87.21 0.002249 -1.45 85.76
323. D(C 13,C 12,C 11,C 37) 20.24 -0.000976 0.61 20.85
324. D(C 13,C 12,C 11,C 10) -151.23 0.002709 -1.71 -152.94
325. D(H 59,C 13,C 12,H 56) -19.04 0.001183 -0.79 -19.83
326. D(H 58,C 13,C 12,H 57) -19.72 0.001048 -0.71 -20.43
327. D(H 58,C 13,C 12,H 56) -135.44 0.001169 -0.79 -136.23
328. D(H 58,C 13,C 12,C 11) 104.29 0.000575 -0.44 103.85
329. D(H 59,C 13,C 12,C 11) -139.31 0.000589 -0.44 -139.75
330. D(C 14,C 13,C 12,H 57) -142.14 0.001224 -0.78 -142.92
331. D(C 14,C 13,C 12,H 56) 102.14 0.001345 -0.86 101.28
332. D(H 59,C 13,C 12,H 57) 96.68 0.001062 -0.71 95.97
333. D(C 14,C 13,C 12,C 11) -18.13 0.000751 -0.52 -18.65
334. D(C 38,C 14,C 13,H 58) -114.89 0.000109 0.03 -114.86
335. D(C 38,C 14,C 13,H 59) 130.53 0.000165 0.01 130.55
336. D(C 15,C 14,C 13,H 58) 62.06 -0.000341 0.27 62.34
337. D(C 15,C 14,C 13,H 59) -52.51 -0.000285 0.25 -52.26
338. D(C 38,C 14,C 13,C 12) 8.56 -0.000133 0.14 8.71
339. D(C 15,C 14,C 13,C 12) -174.48 -0.000583 0.39 -174.10
340. D(H 60,C 15,C 14,C 38) 178.14 -0.000199 0.11 178.25
341. D(H 60,C 15,C 14,C 13) 1.08 0.000234 -0.12 0.96
342. D(C 16,C 15,C 14,C 38) -2.14 0.000031 -0.01 -2.15
343. D(C 16,C 15,C 14,C 13) -179.19 0.000465 -0.24 -179.43
344. D(H 61,C 16,C 15,C 14) -177.55 0.000047 -0.06 -177.61
345. D(C 17,C 16,C 15,H 60) -177.66 0.000435 -0.24 -177.89
346. D(C 17,C 16,C 15,C 14) 2.62 0.000204 -0.12 2.51
347. D(H 61,C 16,C 15,H 60) 2.17 0.000279 -0.18 1.99
348. D(C 39,C 17,C 16,H 61) -178.90 0.000026 -0.00 -178.90
349. D(C 39,C 17,C 16,C 15) 0.93 -0.000131 0.05 0.98
350. D(C 18,C 17,C 16,H 61) 3.15 0.000080 -0.07 3.08
351. D(C 18,C 17,C 16,C 15) -177.01 -0.000076 -0.02 -177.04
352. D(H 63,C 18,C 17,C 39) 134.43 0.000762 -0.52 133.90
353. D(H 62,C 18,C 17,C 39) -111.68 0.000702 -0.49 -112.17
354. D(H 62,C 18,C 17,C 16) 66.19 0.000646 -0.42 65.77
355. D(H 63,C 18,C 17,C 16) -47.70 0.000707 -0.45 -48.15
356. D(C 19,C 18,C 17,C 39) 9.48 0.000536 -0.37 9.11
357. D(C 19,C 18,C 17,C 16) -172.65 0.000481 -0.30 -172.95
358. D(H 65,C 19,C 18,H 63) 119.12 -0.000237 0.17 119.28
359. D(H 65,C 19,C 18,C 17) -116.83 -0.000010 0.02 -116.81
360. D(H 64,C 19,C 18,H 63) 3.12 -0.000174 0.12 3.24
361. D(H 64,C 19,C 18,H 62) -112.84 -0.000093 0.07 -112.77
362. D(H 64,C 19,C 18,C 17) 127.18 0.000053 -0.03 127.14
363. D(C 20,C 19,C 18,H 63) -120.67 -0.000401 0.27 -120.40
364. D(H 65,C 19,C 18,H 62) 3.16 -0.000156 0.12 3.28
365. D(C 20,C 19,C 18,H 62) 123.37 -0.000320 0.22 123.59
366. D(C 20,C 19,C 18,C 17) 3.38 -0.000174 0.12 3.50
367. D(C 40,C 20,C 19,H 65) 107.57 -0.000490 0.34 107.91
368. D(C 40,C 20,C 19,H 64) -138.48 -0.000538 0.35 -138.12
369. D(C 40,C 20,C 19,C 18) -13.75 -0.000279 0.20 -13.56
370. D(C 21,C 20,C 19,H 65) -69.75 -0.000652 0.40 -69.34
371. D(C 21,C 20,C 19,H 64) 44.21 -0.000700 0.42 44.62
372. D(C 21,C 20,C 19,C 18) 168.93 -0.000440 0.26 169.19
373. D(C 22,C 21,C 20,C 19) 175.19 0.000636 -0.35 174.84
374. D(H 66,C 21,C 20,C 40) -179.72 0.000130 -0.13 -179.85
375. D(H 66,C 21,C 20,C 19) -2.37 0.000281 -0.18 -2.55
376. D(C 22,C 21,C 20,C 40) -2.17 0.000485 -0.29 -2.46
377. D(C 42,C 22,C 21,H 66) 175.78 -0.000632 0.43 176.21
378. D(C 42,C 22,C 21,C 20) -1.81 -0.000981 0.59 -1.22
379. D(C 23,C 22,C 21,H 66) -1.63 -0.000895 0.58 -1.05
380. D(C 23,C 22,C 21,C 20) -179.23 -0.001244 0.74 -178.49
381. D(H 67,C 23,C 22,C 42) -177.29 0.000282 -0.21 -177.51
382. D(H 67,C 23,C 22,C 21) 0.06 0.000549 -0.37 -0.31
383. D(C 24,C 23,C 22,C 42) -1.19 0.000748 -0.45 -1.64
384. D(C 24,C 23,C 22,C 21) 176.16 0.001015 -0.61 175.55
385. D(C 29,C 24,C 23,H 67) 176.57 -0.000751 0.49 177.07
386. D(C 29,C 24,C 23,C 22) 0.48 -0.001216 0.74 1.22
387. D(C 25,C 24,C 23,H 67) -0.90 -0.001114 0.73 -0.16
388. D(C 25,C 24,C 23,C 22) -176.99 -0.001579 0.98 -176.01
389. D(H 68,C 25,C 24,C 29) 179.15 0.000647 -0.42 178.73
390. D(H 68,C 25,C 24,C 23) -3.37 0.001011 -0.66 -4.04
391. D(C 26,C 25,C 24,C 29) -5.20 0.000667 -0.42 -5.62
392. D(C 26,C 25,C 24,C 23) 172.27 0.001031 -0.66 171.61
393. D(H 69,C 26,C 25,H 68) -2.48 -0.000778 0.51 -1.97
394. D(H 69,C 26,C 25,C 24) -178.04 -0.000797 0.51 -177.53
395. D(C 27,C 26,C 25,H 68) 176.16 -0.000967 0.59 176.75
396. D(C 27,C 26,C 25,C 24) 0.60 -0.000985 0.59 1.19
397. D(C 28,C 27,C 26,H 69) -175.60 0.000186 -0.11 -175.72
398. D(C 28,C 27,C 26,C 25) 5.75 0.000376 -0.20 5.55
399. D(C 0,C 27,C 26,H 69) 14.88 0.000442 -0.31 14.57
400. D(C 0,C 27,C 26,C 25) -163.77 0.000633 -0.40 -164.16
401. D(C 28,C 27,C 0,H 43) 166.02 -0.000126 0.02 166.03
402. D(C 28,C 27,C 0,C 1) -21.56 -0.000346 0.17 -21.39
403. D(C 26,C 27,C 0,H 43) -24.29 -0.000356 0.21 -24.09
404. D(C 26,C 27,C 0,C 1) 148.13 -0.000577 0.36 148.49
405. D(C 33,C 28,C 27,C 26) 177.22 -0.000305 0.16 177.38
406. D(C 33,C 28,C 27,C 0) -12.36 -0.000448 0.28 -12.08
407. D(C 29,C 28,C 27,C 26) -7.68 0.000532 -0.37 -8.05
408. D(C 29,C 28,C 27,C 0) 162.74 0.000389 -0.25 162.48
409. D(C 30,C 29,C 28,C 33) 2.80 -0.000672 0.42 3.23
410. D(C 30,C 29,C 28,C 27) -172.05 -0.001548 0.98 -171.07
411. D(C 24,C 29,C 28,C 33) 177.93 0.000051 -0.03 177.90
412. D(C 24,C 29,C 28,C 27) 3.08 -0.000825 0.53 3.61
413. D(C 30,C 29,C 24,C 25) 178.51 0.000943 -0.58 177.92
414. D(C 30,C 29,C 24,C 23) 0.90 0.000593 -0.36 0.54
415. D(C 28,C 29,C 24,C 25) 3.36 0.000227 -0.13 3.23
416. D(C 28,C 29,C 24,C 23) -174.24 -0.000123 0.09 -174.15
417. D(C 42,C 30,C 29,C 28) 173.41 0.001244 -0.78 172.63
418. D(C 42,C 30,C 29,C 24) -1.58 0.000505 -0.32 -1.90
419. D(C 31,C 30,C 29,C 28) -4.76 0.000070 -0.06 -4.82
420. D(C 31,C 30,C 29,C 24) -179.75 -0.000669 0.40 -179.35
421. D(C 34,C 31,C 30,C 42) 1.09 0.000555 -0.32 0.77
422. D(C 34,C 31,C 30,C 29) 179.26 0.001729 -1.05 178.22
423. D(C 32,C 31,C 30,C 42) 177.91 -0.000921 0.62 178.53
424. D(C 32,C 31,C 30,C 29) -3.92 0.000253 -0.11 -4.03
425. D(C 33,C 32,C 31,C 34) -168.22 -0.001405 0.80 -167.42
426. D(C 33,C 32,C 31,C 30) 15.07 0.000117 -0.16 14.91
427. D(C 5,C 32,C 31,C 34) -18.29 -0.000465 0.32 -17.97
428. D(C 5,C 32,C 31,C 30) 165.00 0.001057 -0.64 164.36
429. D(C 33,C 32,C 5,C 6) -153.92 0.001802 -1.11 -155.03
430. D(C 33,C 32,C 5,C 4) 55.27 0.001501 -0.85 54.42
431. D(C 31,C 32,C 5,C 6) 55.03 0.000808 -0.56 54.48
432. D(C 31,C 32,C 5,C 4) -95.78 0.000508 -0.30 -96.08
433. D(H 70,C 33,C 32,C 5) 74.27 -0.001486 0.86 75.13
434. D(C 28,C 33,C 32,C 31) -16.30 -0.000689 0.50 -15.80
435. D(C 28,C 33,C 32,C 5) -162.65 -0.001819 1.13 -161.53
436. D(C 2,C 33,C 32,C 5) -41.34 -0.000866 0.50 -40.84
437. D(H 70,C 33,C 28,C 29) 129.43 0.000351 -0.22 129.21
438. D(H 70,C 33,C 28,C 27) -55.36 0.001181 -0.75 -56.10
439. D(C 32,C 33,C 28,C 29) 6.94 0.000909 -0.59 6.35
440. D(C 32,C 33,C 28,C 27) -177.84 0.001739 -1.12 -178.96
441. D(C 2,C 33,C 28,C 29) -118.06 0.000006 -0.01 -118.08
442. D(C 2,C 33,C 28,C 27) 57.15 0.000837 -0.54 56.61
443. D(H 70,C 33,C 2,H 45) 162.93 -0.000262 0.18 163.11
444. D(H 70,C 33,C 2,C 3) -78.44 -0.000190 0.08 -78.36
445. D(H 70,C 33,C 2,C 1) 50.21 0.000160 -0.05 50.16
446. D(C 32,C 33,C 2,H 45) -78.84 -0.000823 0.52 -78.32
447. D(C 32,C 33,C 2,C 3) 39.80 -0.000752 0.41 40.21
448. D(C 2,C 33,C 32,C 31) 105.02 0.000263 -0.13 104.89
449. D(C 32,C 33,C 2,C 1) 168.44 -0.000401 0.28 168.73
450. D(C 28,C 33,C 2,H 45) 46.65 -0.000244 0.17 46.81
451. D(C 28,C 33,C 2,C 3) 165.28 -0.000173 0.06 165.34
452. D(H 70,C 33,C 32,C 31) -139.37 -0.000357 0.24 -139.13
453. D(C 28,C 33,C 2,C 1) -66.07 0.000178 -0.07 -66.15
454. D(C 36,C 34,C 31,C 32) -174.90 0.001093 -0.68 -175.59
455. D(C 36,C 34,C 31,C 30) 1.79 -0.000446 0.29 2.08
456. D(C 35,C 34,C 31,C 32) -8.03 -0.000459 0.25 -7.78
457. D(C 35,C 34,C 31,C 30) 168.66 -0.001999 1.23 169.89
458. D(C 10,C 35,C 34,C 31) -150.91 0.002485 -1.51 -152.42
459. D(C 6,C 35,C 34,C 36) 166.75 -0.001194 0.74 167.49
460. D(C 6,C 35,C 34,C 31) -0.22 0.000398 -0.22 -0.44
461. D(C 34,C 35,C 10,C 11) -32.91 -0.003079 1.94 -30.97
462. D(C 34,C 35,C 10,C 9) 119.86 -0.006432 4.12 123.98
463. D(C 6,C 35,C 10,C 11) 179.98 -0.000700 0.50 180.49
464. D(C 6,C 35,C 10,C 9) -27.25 -0.004053 2.69 -24.56
465. D(C 34,C 35,C 6,C 7) -103.76 0.003199 -2.02 -105.78
466. D(C 34,C 35,C 6,C 5) 36.04 0.000826 -0.51 35.52
467. D(C 10,C 35,C 6,C 7) 45.95 0.001048 -0.68 45.27
468. D(C 10,C 35,C 34,C 36) 16.06 0.000894 -0.55 15.51
469. D(C 10,C 35,C 6,C 5) -174.25 -0.001324 0.83 -173.42
470. D(C 41,C 36,C 34,C 35) -171.40 0.001670 -1.05 -172.45
471. D(C 41,C 36,C 34,C 31) -4.20 0.000111 -0.12 -4.32
472. D(C 37,C 36,C 34,C 35) 5.02 0.000743 -0.45 4.57
473. D(C 37,C 36,C 34,C 31) 172.23 -0.000816 0.47 172.70
474. D(C 38,C 37,C 36,C 34) -178.03 0.000704 -0.48 -178.51
475. D(C 11,C 37,C 36,C 41) 168.03 -0.000828 0.50 168.53
476. D(C 11,C 37,C 36,C 34) -8.41 0.000084 -0.09 -8.50
477. D(C 38,C 37,C 11,C 12) -11.09 0.000495 -0.29 -11.37
478. D(C 38,C 37,C 11,C 10) 160.24 -0.003293 2.08 162.32
479. D(C 36,C 37,C 11,C 12) 179.41 0.001128 -0.68 178.73
480. D(C 38,C 37,C 36,C 41) -1.59 -0.000208 0.11 -1.48
481. D(C 36,C 37,C 11,C 10) -9.26 -0.002660 1.68 -7.58
482. D(C 39,C 38,C 37,C 36) -4.61 -0.000047 0.05 -4.56
483. D(C 39,C 38,C 37,C 11) -174.13 0.000620 -0.36 -174.50
484. D(C 14,C 38,C 37,C 36) 169.60 -0.000455 0.28 169.88
485. D(C 14,C 38,C 37,C 11) 0.07 0.000212 -0.13 -0.06
486. D(C 39,C 38,C 14,C 15) -1.82 -0.000327 0.18 -1.63
487. D(C 39,C 38,C 14,C 13) 175.07 -0.000784 0.43 175.50
488. D(C 37,C 38,C 14,C 15) -176.04 0.000082 -0.05 -176.10
489. D(C 37,C 38,C 14,C 13) 0.84 -0.000374 0.19 1.04
490. D(C 40,C 39,C 38,C 14) -169.26 0.000574 -0.34 -169.60
491. D(C 17,C 39,C 38,C 37) 179.59 -0.000001 -0.02 179.57
492. D(C 17,C 39,C 38,C 14) 5.30 0.000397 -0.25 5.05
493. D(C 40,C 39,C 17,C 18) -12.47 -0.000392 0.28 -12.19
494. D(C 40,C 39,C 17,C 16) 169.69 -0.000340 0.22 169.91
495. D(C 38,C 39,C 17,C 18) 172.97 -0.000220 0.20 173.17
496. D(C 40,C 39,C 38,C 37) 5.02 0.000176 -0.11 4.91
497. D(C 38,C 39,C 17,C 16) -4.86 -0.000167 0.13 -4.74
498. D(C 41,C 40,C 20,C 21) 4.32 0.000378 -0.23 4.09
499. D(C 41,C 40,C 20,C 19) -172.93 0.000212 -0.16 -173.10
500. D(C 39,C 40,C 20,C 21) -171.10 0.000622 -0.38 -171.48
501. D(C 39,C 40,C 20,C 19) 11.65 0.000456 -0.31 11.34
502. D(C 41,C 40,C 39,C 38) 0.85 -0.000049 0.01 0.86
503. D(C 41,C 40,C 39,C 17) -173.69 0.000125 -0.08 -173.77
504. D(C 20,C 40,C 39,C 38) 176.24 -0.000295 0.16 176.40
505. D(C 20,C 40,C 39,C 17) 1.70 -0.000121 0.07 1.77
506. D(C 42,C 41,C 40,C 39) 173.02 -0.000931 0.57 173.59
507. D(C 42,C 41,C 40,C 20) -2.42 -0.000697 0.43 -1.99
508. D(C 36,C 41,C 40,C 39) -7.12 -0.000217 0.15 -6.97
509. D(C 36,C 41,C 40,C 20) 177.44 0.000017 0.01 177.46
510. D(C 42,C 41,C 36,C 37) -172.62 0.001064 -0.63 -173.26
511. D(C 42,C 41,C 36,C 34) 3.76 0.000119 -0.02 3.74
512. D(C 40,C 41,C 36,C 37) 7.51 0.000351 -0.22 7.29
513. D(C 40,C 41,C 36,C 34) -176.10 -0.000593 0.39 -175.71
514. D(C 30,C 42,C 41,C 36) -0.81 0.000003 -0.01 -0.82
515. D(C 22,C 42,C 41,C 40) -1.56 0.000181 -0.12 -1.68
516. D(C 22,C 42,C 41,C 36) 178.58 -0.000530 0.29 178.87
517. D(C 41,C 42,C 30,C 31) -1.58 -0.000339 0.18 -1.39
518. D(C 41,C 42,C 30,C 29) -179.74 -0.001512 0.91 -178.83
519. D(C 22,C 42,C 30,C 31) 179.03 0.000189 -0.12 178.92
520. D(C 22,C 42,C 30,C 29) 0.87 -0.000984 0.60 1.47
521. D(C 41,C 42,C 22,C 23) -178.90 0.000903 -0.53 -179.44
522. D(C 41,C 42,C 22,C 21) 3.65 0.000639 -0.38 3.27
523. D(C 30,C 42,C 22,C 23) 0.49 0.000379 -0.23 0.26
524. D(C 30,C 42,C 41,C 40) 179.06 0.000714 -0.43 178.63
525. D(C 30,C 42,C 22,C 21) -176.96 0.000114 -0.07 -177.03
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.938687 -2.564948 4.207854
C 5.801595 -1.432040 3.506418
C 7.019465 -0.589524 3.191039
C 6.978007 0.413181 2.032752
C 8.391107 1.042887 1.902131
C 9.241733 -0.038876 1.302928
C 10.358731 0.018765 0.471907
C 10.698775 -1.068570 -0.526733
C 11.620006 -0.326531 -1.511570
C 12.948084 -0.010164 -0.837021
C 12.778011 0.694656 0.489054
C 13.862952 1.083249 1.292151
C 15.005644 1.812051 0.642502
C 16.370857 1.660399 1.310369
C 16.337568 1.185852 2.735001
C 17.535798 1.152040 3.422775
C 17.588683 0.715980 4.734371
C 16.451658 0.255418 5.370326
C 16.577066 -0.136073 6.814788
C 15.349151 -0.797476 7.446206
C 14.185631 -1.055207 6.530571
C 13.172513 -1.838716 6.997443
C 11.984366 -2.056798 6.260606
C 10.945374 -2.834681 6.764546
C 9.739565 -2.972237 6.075291
C 8.625772 -3.686025 6.587509
C 7.407846 -3.661872 5.968128
C 7.234735 -2.934315 4.772022
C 8.346639 -2.354221 4.193618
C 9.600000 -2.315562 4.820070
C 10.664273 -1.550895 4.279133
C 10.498175 -0.882328 3.013906
C 9.329260 -1.072544 2.316485
C 8.113923 -1.652779 2.905405
C 11.602443 -0.061784 2.490786
C 11.575949 0.441634 1.162647
C 12.804696 0.016110 3.210952
C 13.919789 0.678898 2.630083
C 15.167065 0.731575 3.356313
C 15.237693 0.211399 4.670697
C 14.098645 -0.462910 5.240616
C 12.931433 -0.619273 4.490468
C 11.853203 -1.403652 4.999780
H 5.077061 -3.161141 4.472929
H 4.825546 -1.028766 3.280455
H 7.237923 -0.023278 4.110339
H 6.251685 1.210092 2.201708
H 6.694911 -0.125539 1.125765
H 8.729447 1.198857 2.938012
H 8.411205 2.029020 1.442999
H 9.796695 -1.401855 -1.044166
H 11.186181 -1.948540 -0.095339
H 11.799086 -0.910926 -2.416516
H 11.114616 0.599107 -1.795721
H 13.380087 -0.971098 -0.525953
H 13.652816 0.453252 -1.527161
H 14.729865 2.873584 0.636780
H 15.072429 1.509597 -0.402835
H 16.995327 0.967817 0.736310
H 16.884255 2.626140 1.294530
H 18.440485 1.477330 2.928232
H 18.528038 0.732819 5.269076
H 16.804837 0.782026 7.367247
H 17.452048 -0.782498 6.923631
H 15.631882 -1.742786 7.915938
H 14.977302 -0.154183 8.251108
H 13.247989 -2.282391 7.981238
H 11.053424 -3.286241 7.740957
H 8.743211 -4.200335 7.530958
H 6.564241 -4.181907 6.399806
H 7.653530 -2.341763 2.178754
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.222491 -4.847048 7.951692
1 C 6.0000 0 12.011 10.963426 -2.706162 6.626170
2 C 6.0000 0 12.011 13.264866 -1.114039 6.030190
3 C 6.0000 0 12.011 13.186522 0.780799 3.841345
4 C 6.0000 0 12.011 15.856895 1.970770 3.594506
5 C 6.0000 0 12.011 17.464345 -0.073464 2.462176
6 C 6.0000 0 12.011 19.575164 0.035461 0.891774
7 C 6.0000 0 12.011 20.217754 -2.019305 -0.995381
8 C 6.0000 0 12.011 21.958629 -0.617054 -2.856452
9 C 6.0000 0 12.011 24.468333 -0.019208 -1.581741
10 C 6.0000 0 12.011 24.146941 1.312709 0.924178
11 C 6.0000 0 12.011 26.197184 2.047043 2.441811
12 C 6.0000 0 12.011 28.356558 3.424281 1.214153
13 C 6.0000 0 12.011 30.936436 3.137700 2.476238
14 C 6.0000 0 12.011 30.873529 2.240935 5.168402
15 C 6.0000 0 12.011 33.137857 2.177041 6.468108
16 C 6.0000 0 12.011 33.237794 1.353005 8.946664
17 C 6.0000 0 12.011 31.089127 0.482670 10.148445
18 C 6.0000 0 12.011 31.326115 -0.257141 12.878082
19 C 6.0000 0 12.011 29.005692 -1.507011 14.071290
20 C 6.0000 0 12.011 26.806957 -1.994052 12.340990
21 C 6.0000 0 12.011 24.892443 -3.474669 13.223252
22 C 6.0000 0 12.011 22.647170 -3.886785 11.830832
23 C 6.0000 0 12.011 20.683759 -5.356770 12.783140
24 C 6.0000 0 12.011 18.405111 -5.616714 11.480636
25 C 6.0000 0 12.011 16.300347 -6.965577 12.448589
26 C 6.0000 0 12.011 13.998801 -6.919934 11.278127
27 C 6.0000 0 12.011 13.671669 -5.545052 9.017815
28 C 6.0000 0 12.011 15.772861 -4.448832 7.924790
29 C 6.0000 0 12.011 18.141370 -4.375778 9.108612
30 C 6.0000 0 12.011 20.152555 -2.930767 8.086389
31 C 6.0000 0 12.011 19.838676 -1.667358 5.695456
32 C 6.0000 0 12.011 17.629747 -2.026815 4.377522
33 C 6.0000 0 12.011 15.333093 -3.123300 5.490419
34 C 6.0000 0 12.011 21.925439 -0.116754 4.706903
35 C 6.0000 0 12.011 21.875373 0.834568 2.197084
36 C 6.0000 0 12.011 24.197370 0.030444 6.067820
37 C 6.0000 0 12.011 26.304589 1.282932 4.970137
38 C 6.0000 0 12.011 28.661600 1.382476 6.342513
39 C 6.0000 0 12.011 28.795067 0.399487 8.826337
40 C 6.0000 0 12.011 26.642578 -0.874773 9.903328
41 C 6.0000 0 12.011 24.436868 -1.170256 8.485755
42 C 6.0000 0 12.011 22.399307 -2.652518 9.448215
43 H 1.0000 0 1.008 9.594255 -5.973690 8.452611
44 H 1.0000 0 1.008 9.118961 -1.944086 6.199162
45 H 1.0000 0 1.008 13.677693 -0.043989 7.767415
46 H 1.0000 0 1.008 11.813972 2.286742 4.160625
47 H 1.0000 0 1.008 12.651548 -0.237234 2.127387
48 H 1.0000 0 1.008 16.496264 2.265511 5.552039
49 H 1.0000 0 1.008 15.894874 3.834292 2.726873
50 H 1.0000 0 1.008 18.513070 -2.649121 -1.973188
51 H 1.0000 0 1.008 21.138818 -3.682206 -0.180164
52 H 1.0000 0 1.008 22.297041 -1.721401 -4.566554
53 H 1.0000 0 1.008 21.003581 1.132148 -3.393420
54 H 1.0000 0 1.008 25.284700 -1.835110 -0.993907
55 H 1.0000 0 1.008 25.800083 0.856522 -2.885915
56 H 1.0000 0 1.008 27.835410 5.430288 1.203339
57 H 1.0000 0 1.008 28.482764 2.852725 -0.761247
58 H 1.0000 0 1.008 32.116513 1.828909 1.391424
59 H 1.0000 0 1.008 31.906618 4.962686 2.446306
60 H 1.0000 0 1.008 34.847466 2.791748 5.533556
61 H 1.0000 0 1.008 35.012917 1.384828 9.957110
62 H 1.0000 0 1.008 31.756539 1.477814 13.922079
63 H 1.0000 0 1.008 32.979592 -1.478707 13.083767
64 H 1.0000 0 1.008 29.539976 -3.293389 14.958954
65 H 1.0000 0 1.008 28.302999 -0.291363 15.592334
66 H 1.0000 0 1.008 25.035071 -4.313095 15.082353
67 H 1.0000 0 1.008 20.887944 -6.210096 14.628288
68 H 1.0000 0 1.008 16.522274 -7.937483 14.231447
69 H 1.0000 0 1.008 12.404618 -7.902659 12.093881
70 H 1.0000 0 1.008 14.463075 -4.425291 4.117248
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:21.251
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.90516993439462
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2635085 -0.108264E+03 0.143E-01 0.31 0.0 T
2 -108.2630396 0.468939E-03 0.120E-01 0.32 1.0 T
3 -108.2581534 0.488620E-02 0.298E-01 0.31 1.0 T
4 -108.2635214 -0.536799E-02 0.141E-02 0.31 1.0 T
5 -108.2635358 -0.144422E-04 0.593E-03 0.31 2.0 T
6 -108.2635376 -0.174664E-05 0.370E-03 0.31 3.2 T
7 -108.2635384 -0.834531E-06 0.192E-03 0.31 6.2 T
8 -108.2635384 -0.496258E-07 0.854E-04 0.31 13.9 T
9 -108.2635385 -0.487719E-07 0.176E-04 0.31 67.5 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6553291 -17.8324
... ... ... ...
94 2.0000 -0.3853537 -10.4860
95 2.0000 -0.3824145 -10.4060
96 2.0000 -0.3672679 -9.9939
97 2.0000 -0.3617003 -9.8424
98 2.0000 -0.3581481 -9.7457
99 2.0000 -0.3338254 -9.0839
100 1.9953 -0.3043019 -8.2805 (HOMO)
101 0.0047 -0.2928203 -7.9680 (LUMO)
102 -0.2713590 -7.3841
103 -0.2473657 -6.7312
104 -0.2350232 -6.3953
105 -0.2332177 -6.3462
... ... ...
200 0.7460721 20.3017
-------------------------------------------------------------
HL-Gap 0.0114815 Eh 0.3124 eV
Fermi-level -0.2985611 Eh -8.1243 eV
SCC (total) 0 d, 0 h, 0 min, 0.155 sec
SCC setup ... 0 min, 0.001 sec ( 0.416%)
Dispersion ... 0 min, 0.002 sec ( 1.073%)
classical contributions ... 0 min, 0.000 sec ( 0.225%)
integral evaluation ... 0 min, 0.022 sec ( 13.960%)
iterations ... 0 min, 0.056 sec ( 36.317%)
molecular gradient ... 0 min, 0.073 sec ( 47.475%)
printout ... 0 min, 0.001 sec ( 0.524%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.366786610584 Eh ::
:: gradient norm 0.034954101180 Eh/a0 ::
:: HOMO-LUMO gap 0.312428420254 eV ::
::.................................................::
:: SCC energy -108.263538484205 Eh ::
:: -> isotropic ES 0.006085963536 Eh ::
:: -> anisotropic ES 0.012180195059 Eh ::
:: -> anisotropic XC 0.047862237707 Eh ::
:: -> dispersion -0.114097711112 Eh ::
:: repulsion energy 1.896020105277 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000001 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.366786610584 Eh |
| GRADIENT NORM 0.034954101180 Eh/α |
| HOMO-LUMO GAP 0.312428420254 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:21.435
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.184 sec
* cpu-time: 0 d, 0 h, 0 min, 0.184 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.155 sec
* cpu-time: 0 d, 0 h, 0 min, 0.155 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.366786610580
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.366786611 Eh
Current gradient norm .... 0.034954101 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 .... 0.788492487
Lowest eigenvalues of augmented Hessian:
-0.017726889 0.007881803 0.009716143 0.012008093 0.012456374
Length of the computed step .... 0.780025679
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.017727
iter: 1 x= -0.030014 g= 42.194593 f(x)= 0.518440
iter: 2 x= -0.044482 g= 14.503575 f(x)= 0.209836
iter: 3 x= -0.057181 g= 5.883308 f(x)= 0.074717
iter: 4 x= -0.063304 g= 3.182160 f(x)= 0.019484
iter: 5 x= -0.064250 g= 2.462712 f(x)= 0.002328
iter: 6 x= -0.064268 g= 2.371655 f(x)= 0.000043
iter: 7 x= -0.064268 g= 2.369937 f(x)= 0.000000
iter: 8 x= -0.064268 g= 2.369936 f(x)= 0.000000
The output lambda is .... -0.064268 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0583223375 RMS(Int)= 0.3873643964
Iter 1: RMS(Cart)= 0.0017121064 RMS(Int)= 0.0006500837
Iter 2: RMS(Cart)= 0.0000973500 RMS(Int)= 0.0000361878
Iter 3: RMS(Cart)= 0.0000070746 RMS(Int)= 0.0000031667
Iter 4: RMS(Cart)= 0.0000005113 RMS(Int)= 0.0000002310
Iter 5: RMS(Cart)= 0.0000000391 RMS(Int)= 0.0000000186
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0074326251 0.0000050000 NO
RMS gradient 0.0010009139 0.0001000000 NO
MAX gradient 0.0066686429 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0866371416 0.0040000000 NO
........................................................
Max(Bonds) 0.0026 Max(Angles) 1.52
Max(Dihed) 4.96 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) 1.3395 0.000068 -0.0006 1.3389
2. B(C 2,C 1) 1.5141 0.000164 -0.0010 1.5131
3. B(C 3,C 2) 1.5326 0.000235 -0.0017 1.5309
4. B(C 4,C 3) 1.5526 0.000443 -0.0023 1.5503
5. B(C 5,C 4) 1.5009 -0.000262 0.0023 1.5032
6. B(C 6,C 5) 1.3934 -0.000483 0.0013 1.3947
7. B(C 7,C 6) 1.5150 0.000184 -0.0021 1.5129
8. B(C 8,C 7) 1.5392 -0.000096 0.0004 1.5396
9. B(C 9,C 8) 1.5228 -0.000174 0.0008 1.5236
10. B(C 10,C 9) 1.5113 0.000053 0.0007 1.5120
11. B(C 11,C 10) 1.4047 -0.000164 -0.0014 1.4032
12. B(C 12,C 11) 1.5030 0.000071 -0.0002 1.5028
13. B(C 13,C 12) 1.5274 0.000000 -0.0003 1.5271
14. B(C 14,C 13) 1.5020 0.000034 -0.0002 1.5017
15. B(C 15,C 14) 1.3820 -0.000074 0.0002 1.3822
16. B(C 16,C 15) 1.3832 0.000079 -0.0003 1.3829
17. B(C 17,C 16) 1.3818 -0.000065 0.0003 1.3821
18. B(C 18,C 17) 1.5018 0.000001 0.0000 1.5019
19. B(C 19,C 18) 1.5310 0.000017 -0.0002 1.5308
20. B(C 20,C 19) 1.5029 0.000013 -0.0000 1.5029
21. B(C 21,C 20) 1.3632 -0.000055 0.0001 1.3633
22. B(C 22,C 21) 1.4150 0.000113 -0.0005 1.4145
23. B(C 23,C 22) 1.3923 0.000001 -0.0001 1.3923
24. B(C 24,C 23) 1.3957 0.000075 -0.0005 1.3952
25. B(C 25,C 24) 1.4186 0.000070 -0.0003 1.4183
26. B(C 26,C 25) 1.3666 0.000005 -0.0004 1.3662
27. B(C 27,C 26) 1.4107 0.000160 -0.0002 1.4105
28. B(C 27,C 0) 1.4610 0.000067 -0.0005 1.4604
29. B(C 28,C 27) 1.3811 -0.000206 0.0006 1.3817
30. B(C 29,C 28) 1.4017 0.000073 -0.0000 1.4017
31. B(C 29,C 24) 1.4235 -0.000026 0.0004 1.4238
32. B(C 30,C 29) 1.4177 -0.000159 0.0005 1.4183
33. B(C 31,C 30) 1.4406 0.000288 -0.0006 1.4400
34. B(C 32,C 31) 1.3744 -0.000256 0.0018 1.3762
35. B(C 32,C 5) 1.4503 -0.000279 -0.0024 1.4480
36. B(C 33,C 32) 1.4699 -0.000471 0.0019 1.4718
37. B(C 33,C 28) 1.4851 -0.000261 0.0017 1.4868
38. B(C 33,C 2) 1.5524 0.000216 -0.0014 1.5510
39. B(C 34,C 31) 1.4719 -0.000173 0.0011 1.4729
40. B(C 35,C 34) 1.4206 -0.000182 0.0001 1.4207
41. B(C 35,C 10) 1.4010 0.000406 -0.0026 1.3984
42. B(C 35,C 6) 1.4620 0.000241 -0.0022 1.4598
43. B(C 36,C 34) 1.4036 0.000048 -0.0008 1.4028
44. B(C 37,C 36) 1.4213 -0.000066 0.0002 1.4215
45. B(C 37,C 11) 1.3989 0.000196 -0.0001 1.3987
46. B(C 38,C 37) 1.4443 -0.000244 0.0006 1.4449
47. B(C 38,C 14) 1.4009 0.000058 -0.0002 1.4007
48. B(C 39,C 38) 1.4153 0.000086 -0.0002 1.4151
49. B(C 39,C 17) 1.4018 0.000068 -0.0003 1.4016
50. B(C 40,C 39) 1.4412 -0.000086 0.0004 1.4416
51. B(C 40,C 20) 1.4221 0.000200 -0.0005 1.4216
52. B(C 41,C 40) 1.3963 -0.000104 0.0002 1.3965
53. B(C 41,C 36) 1.4342 -0.000115 0.0005 1.4347
54. B(C 42,C 41) 1.4273 0.000104 -0.0003 1.4270
55. B(C 42,C 30) 1.3981 -0.000181 0.0009 1.3990
56. B(C 42,C 22) 1.4260 0.000024 -0.0000 1.4260
57. B(H 43,C 0) 1.0808 0.000013 -0.0001 1.0807
58. B(H 44,C 1) 1.0800 0.000027 -0.0001 1.0799
59. B(H 45,C 2) 1.1016 -0.000053 0.0001 1.1017
60. B(H 46,C 3) 1.0914 -0.000015 0.0001 1.0915
61. B(H 47,C 3) 1.0922 -0.000034 0.0001 1.0924
62. B(H 48,C 4) 1.1008 0.000183 -0.0012 1.0996
63. B(H 49,C 4) 1.0880 -0.000076 0.0002 1.0881
64. B(H 50,C 7) 1.0920 0.000023 -0.0001 1.0919
65. B(H 51,C 7) 1.0945 0.000061 -0.0004 1.0942
66. B(H 52,C 8) 1.0920 0.000003 0.0000 1.0920
67. B(H 53,C 8) 1.0922 -0.000044 0.0002 1.0925
68. B(H 54,C 9) 1.0985 -0.000036 0.0002 1.0988
69. B(H 55,C 9) 1.0898 -0.000007 -0.0001 1.0898
70. B(H 56,C 12) 1.0968 0.000001 0.0001 1.0969
71. B(H 57,C 12) 1.0903 0.000021 -0.0003 1.0900
72. B(H 58,C 13) 1.0951 -0.000020 0.0000 1.0951
73. B(H 59,C 13) 1.0938 0.000010 0.0000 1.0939
74. B(H 60,C 15) 1.0811 0.000009 -0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000003 -0.0000 1.0810
76. B(H 62,C 18) 1.0954 0.000021 -0.0001 1.0953
77. B(H 63,C 18) 1.0933 -0.000017 0.0001 1.0934
78. B(H 64,C 19) 1.0928 -0.000012 0.0001 1.0929
79. B(H 65,C 19) 1.0954 0.000016 -0.0001 1.0953
80. B(H 66,C 21) 1.0818 0.000005 0.0000 1.0819
81. B(H 67,C 23) 1.0812 0.000001 0.0000 1.0812
82. B(H 68,C 25) 1.0809 0.000003 -0.0000 1.0809
83. B(H 69,C 26) 1.0809 -0.000001 -0.0000 1.0809
84. B(H 70,C 33) 1.1021 0.000033 -0.0003 1.1018
85. A(C 1,C 0,C 27) 120.45 0.000120 -0.13 120.32
86. A(C 27,C 0,H 43) 118.23 0.000022 0.01 118.24
87. A(C 1,C 0,H 43) 120.89 -0.000165 0.14 121.03
88. A(C 0,C 1,C 2) 119.83 0.000215 -0.17 119.66
89. A(C 0,C 1,H 44) 121.19 -0.000205 0.16 121.35
90. A(C 2,C 1,H 44) 118.40 -0.000046 0.04 118.44
91. A(C 33,C 2,H 45) 111.46 0.000802 -0.62 110.84
92. A(C 3,C 2,C 33) 109.15 -0.000406 0.27 109.43
93. A(C 1,C 2,H 45) 105.77 -0.000396 0.25 106.02
94. A(C 1,C 2,C 33) 102.96 -0.000443 0.37 103.33
95. A(C 1,C 2,C 3) 119.98 0.000609 -0.38 119.60
96. A(C 3,C 2,H 45) 107.44 -0.000080 0.03 107.47
97. A(C 2,C 3,C 4) 107.72 -0.000114 0.07 107.78
98. A(C 4,C 3,H 46) 108.82 -0.000530 0.37 109.19
99. A(C 2,C 3,H 47) 108.17 -0.000289 0.23 108.40
100. A(C 4,C 3,H 47) 111.47 0.000609 -0.42 111.06
101. A(C 2,C 3,H 46) 112.25 0.000321 -0.23 112.02
102. A(H 46,C 3,H 47) 108.43 0.000026 -0.03 108.40
103. A(C 3,C 4,H 48) 104.95 -0.001081 0.84 105.79
104. A(C 3,C 4,H 49) 114.83 0.000583 -0.65 114.19
105. A(C 5,C 4,H 48) 107.67 -0.001223 0.88 108.55
106. A(C 3,C 4,C 5) 104.90 0.000130 -0.11 104.79
107. A(H 48,C 4,H 49) 105.25 -0.001340 0.96 106.21
108. A(C 5,C 4,H 49) 118.32 0.002387 -1.52 116.79
109. A(C 4,C 5,C 6) 131.50 0.001698 -1.39 130.11
110. A(C 4,C 5,C 32) 105.60 -0.001094 0.82 106.42
111. A(C 6,C 5,C 32) 113.45 -0.000838 0.70 114.14
112. A(C 7,C 6,C 35) 109.40 -0.000269 0.26 109.66
113. A(C 5,C 6,C 35) 113.43 0.000188 -0.02 113.40
114. A(C 5,C 6,C 7) 122.91 -0.001391 0.94 123.86
115. A(C 6,C 7,H 51) 114.66 -0.000382 0.24 114.90
116. A(C 8,C 7,H 50) 109.78 0.000007 0.02 109.80
117. A(C 6,C 7,H 50) 110.24 0.000068 -0.01 110.23
118. A(C 6,C 7,C 8) 102.13 0.000754 -0.56 101.57
119. A(H 50,C 7,H 51) 108.01 -0.000278 0.18 108.19
120. A(C 8,C 7,H 51) 111.92 -0.000114 0.08 112.00
121. A(C 7,C 8,C 9) 109.80 -0.000346 0.26 110.05
122. A(C 9,C 8,H 52) 109.59 0.000170 -0.13 109.46
123. A(C 7,C 8,H 52) 111.74 -0.000283 0.17 111.90
124. A(C 9,C 8,H 53) 110.04 0.000093 -0.05 110.00
125. A(H 52,C 8,H 53) 108.29 0.000115 -0.09 108.20
126. A(C 7,C 8,H 53) 107.34 0.000262 -0.17 107.18
127. A(C 8,C 9,H 55) 111.83 0.000401 -0.37 111.45
128. A(C 10,C 9,H 55) 115.47 -0.000176 0.06 115.53
129. A(C 8,C 9,C 10) 112.79 -0.000229 0.28 113.07
130. A(C 10,C 9,H 54) 101.76 -0.000104 0.07 101.83
131. A(C 8,C 9,H 54) 106.66 0.000054 -0.01 106.65
132. A(H 54,C 9,H 55) 107.28 0.000036 -0.03 107.25
133. A(C 11,C 10,C 35) 115.96 -0.000887 0.62 116.58
134. A(C 9,C 10,C 35) 115.73 -0.000510 0.39 116.12
135. A(C 9,C 10,C 11) 122.94 0.000096 0.06 122.99
136. A(C 10,C 11,C 37) 119.88 0.000031 0.08 119.97
137. A(C 12,C 11,C 37) 121.51 -0.000056 -0.03 121.49
138. A(C 10,C 11,C 12) 118.31 -0.000262 0.19 118.50
139. A(H 56,C 12,H 57) 106.19 -0.000169 0.13 106.32
140. A(C 13,C 12,H 57) 109.69 0.000131 -0.11 109.58
141. A(C 11,C 12,C 13) 116.26 0.000132 -0.06 116.19
142. A(C 11,C 12,H 57) 109.06 -0.000387 0.25 109.30
143. A(C 13,C 12,H 56) 108.85 0.000059 -0.03 108.82
144. A(C 11,C 12,H 56) 106.28 0.000211 -0.16 106.12
145. A(C 12,C 13,C 14) 115.23 0.000034 -0.03 115.21
146. A(H 58,C 13,H 59) 106.45 -0.000010 0.00 106.45
147. A(C 12,C 13,H 59) 109.00 0.000173 -0.08 108.92
148. A(C 14,C 13,H 59) 107.64 -0.000096 0.06 107.70
149. A(C 14,C 13,H 58) 108.06 0.000011 -0.01 108.05
150. A(C 12,C 13,H 58) 110.08 -0.000115 0.06 110.14
151. A(C 13,C 14,C 15) 117.42 0.000030 -0.02 117.41
152. A(C 15,C 14,C 38) 119.72 -0.000035 0.03 119.75
153. A(C 13,C 14,C 38) 122.80 -0.000008 -0.01 122.79
154. A(C 14,C 15,C 16) 120.85 0.000051 -0.02 120.83
155. A(C 16,C 15,H 60) 119.78 -0.000043 0.02 119.80
156. A(C 14,C 15,H 60) 119.37 -0.000007 -0.00 119.37
157. A(C 15,C 16,H 61) 119.82 -0.000015 0.01 119.83
158. A(C 17,C 16,H 61) 119.51 0.000012 -0.01 119.50
159. A(C 15,C 16,C 17) 120.67 0.000003 -0.00 120.66
160. A(C 18,C 17,C 39) 122.97 -0.000090 0.06 123.03
161. A(C 16,C 17,C 39) 119.56 -0.000022 0.01 119.57
162. A(C 16,C 17,C 18) 117.44 0.000108 -0.07 117.37
163. A(C 19,C 18,H 62) 108.71 -0.000106 0.08 108.79
164. A(C 19,C 18,H 63) 110.21 0.000082 -0.07 110.14
165. A(H 62,C 18,H 63) 106.20 -0.000032 0.02 106.22
166. A(C 17,C 18,H 63) 108.46 0.000086 -0.07 108.39
167. A(C 17,C 18,H 62) 106.50 -0.000090 0.06 106.56
168. A(C 17,C 18,C 19) 116.25 0.000045 -0.02 116.23
169. A(C 20,C 19,H 65) 106.59 -0.000071 0.04 106.63
170. A(C 20,C 19,H 64) 108.29 0.000047 -0.05 108.24
171. A(C 18,C 19,C 20) 116.34 0.000032 -0.00 116.34
172. A(C 18,C 19,H 64) 110.09 0.000125 -0.08 110.01
173. A(H 64,C 19,H 65) 106.26 -0.000028 0.02 106.28
174. A(C 18,C 19,H 65) 108.76 -0.000117 0.09 108.85
175. A(C 19,C 20,C 21) 117.73 0.000112 -0.05 117.68
176. A(C 21,C 20,C 40) 120.30 0.000072 -0.05 120.25
177. A(C 19,C 20,C 40) 121.91 -0.000181 0.10 122.01
178. A(C 20,C 21,C 22) 122.30 0.000005 0.00 122.30
179. A(C 22,C 21,H 66) 117.96 -0.000027 -0.01 117.95
180. A(C 20,C 21,H 66) 119.69 0.000030 -0.00 119.69
181. A(C 21,C 22,C 23) 121.62 0.000180 -0.10 121.52
182. A(C 23,C 22,C 42) 120.48 -0.000046 0.00 120.49
183. A(C 21,C 22,C 42) 117.84 -0.000125 0.09 117.93
184. A(C 22,C 23,C 24) 121.40 0.000003 -0.01 121.39
185. A(C 24,C 23,H 67) 119.42 0.000030 -0.02 119.40
186. A(C 22,C 23,H 67) 119.05 -0.000014 0.01 119.06
187. A(C 23,C 24,C 29) 118.34 -0.000054 0.05 118.39
188. A(C 23,C 24,C 25) 123.34 0.000181 -0.14 123.20
189. A(C 25,C 24,C 29) 118.26 -0.000114 0.09 118.35
190. A(C 24,C 25,C 26) 121.82 0.000133 -0.10 121.72
191. A(C 26,C 25,H 68) 120.05 -0.000032 0.06 120.12
192. A(C 24,C 25,H 68) 117.99 -0.000101 0.03 118.02
193. A(C 25,C 26,C 27) 120.18 -0.000043 0.01 120.19
194. A(C 27,C 26,H 69) 119.40 0.000073 -0.06 119.34
195. A(C 25,C 26,H 69) 120.40 -0.000032 0.06 120.45
196. A(C 26,C 27,C 28) 118.23 -0.000093 0.11 118.34
197. A(C 0,C 27,C 28) 116.51 -0.000271 0.24 116.75
198. A(C 0,C 27,C 26) 124.52 0.000328 -0.32 124.20
199. A(C 29,C 28,C 33) 120.98 -0.000031 0.03 121.01
200. A(C 27,C 28,C 33) 115.82 -0.000092 0.10 115.92
201. A(C 27,C 28,C 29) 122.98 0.000181 -0.17 122.81
202. A(C 28,C 29,C 30) 121.04 0.000005 -0.01 121.03
203. A(C 24,C 29,C 30) 120.77 0.000044 -0.04 120.74
204. A(C 24,C 29,C 28) 117.97 -0.000002 0.01 117.98
205. A(C 31,C 30,C 42) 120.12 0.000075 -0.02 120.11
206. A(C 29,C 30,C 42) 119.90 0.000048 -0.03 119.87
207. A(C 29,C 30,C 31) 119.92 -0.000087 0.02 119.95
208. A(C 32,C 31,C 34) 122.34 0.000027 0.05 122.39
209. A(C 30,C 31,C 34) 118.97 0.000065 -0.13 118.84
210. A(C 30,C 31,C 32) 118.65 -0.000137 0.11 118.77
211. A(C 31,C 32,C 33) 123.68 0.000178 -0.12 123.55
212. A(C 5,C 32,C 33) 120.76 0.000152 -0.02 120.74
213. A(C 5,C 32,C 31) 107.90 0.000046 -0.08 107.82
214. A(C 28,C 33,C 32) 113.85 -0.000006 0.05 113.90
215. A(C 2,C 33,C 32) 112.72 0.000359 -0.27 112.45
216. A(C 2,C 33,C 28) 105.92 0.000327 -0.29 105.64
217. A(C 32,C 33,H 70) 109.15 -0.000233 0.16 109.30
218. A(C 28,C 33,H 70) 110.00 0.000048 -0.02 109.99
219. A(C 2,C 33,H 70) 104.77 -0.000526 0.37 105.14
220. A(C 35,C 34,C 36) 118.42 0.000136 -0.06 118.36
221. A(C 31,C 34,C 36) 119.42 -0.000195 0.17 119.59
222. A(C 31,C 34,C 35) 121.05 -0.000165 0.05 121.10
223. A(C 10,C 35,C 34) 119.84 -0.000260 0.25 120.09
224. A(C 6,C 35,C 34) 110.78 -0.000350 0.15 110.93
225. A(C 6,C 35,C 10) 122.64 -0.000196 0.17 122.82
226. A(C 37,C 36,C 41) 120.12 -0.000008 0.00 120.13
227. A(C 34,C 36,C 41) 120.59 0.000179 -0.08 120.51
228. A(C 34,C 36,C 37) 119.22 -0.000204 0.11 119.33
229. A(C 36,C 37,C 38) 119.28 0.000058 -0.01 119.26
230. A(C 11,C 37,C 38) 120.36 0.000080 -0.04 120.32
231. A(C 11,C 37,C 36) 119.59 -0.000213 0.11 119.70
232. A(C 37,C 38,C 39) 119.78 -0.000070 0.04 119.82
233. A(C 14,C 38,C 39) 119.30 -0.000012 -0.01 119.29
234. A(C 14,C 38,C 37) 120.69 0.000058 -0.01 120.68
235. A(C 38,C 39,C 40) 119.99 0.000021 -0.03 119.96
236. A(C 17,C 39,C 40) 120.12 -0.000023 0.03 120.14
237. A(C 17,C 39,C 38) 119.68 -0.000006 0.01 119.69
238. A(C 39,C 40,C 41) 120.04 -0.000033 0.03 120.07
239. A(C 20,C 40,C 41) 119.46 -0.000071 0.04 119.50
240. A(C 20,C 40,C 39) 120.35 0.000092 -0.06 120.29
241. A(C 40,C 41,C 42) 120.09 -0.000029 0.05 120.14
242. A(C 36,C 41,C 42) 119.67 0.000032 -0.05 119.62
243. A(C 36,C 41,C 40) 120.24 0.000001 -0.00 120.23
244. A(C 30,C 42,C 41) 121.09 -0.000154 0.10 121.19
245. A(C 22,C 42,C 41) 119.85 0.000119 -0.10 119.75
246. A(C 22,C 42,C 30) 119.06 0.000034 0.00 119.06
247. D(C 2,C 1,C 0,C 27) 5.42 0.000817 -0.53 4.89
248. D(H 44,C 1,C 0,C 27) -165.66 0.001091 -0.86 -166.52
249. D(H 44,C 1,C 0,H 43) 6.72 0.000886 -0.69 6.04
250. D(C 2,C 1,C 0,H 43) 177.80 0.000612 -0.35 177.45
251. D(C 3,C 2,C 1,H 44) -29.29 -0.001697 1.37 -27.92
252. D(C 33,C 2,C 1,C 0) 37.95 -0.000900 0.60 38.56
253. D(C 33,C 2,C 1,H 44) -150.72 -0.001182 0.94 -149.78
254. D(H 45,C 2,C 1,H 44) 92.21 -0.001724 1.37 93.58
255. D(H 45,C 2,C 1,C 0) -79.11 -0.001442 1.03 -78.08
256. D(C 3,C 2,C 1,C 0) 159.39 -0.001416 1.03 160.42
257. D(H 46,C 3,C 2,C 33) -177.60 0.001463 -0.95 -178.55
258. D(C 4,C 3,C 2,C 33) -57.82 0.000926 -0.59 -58.41
259. D(C 4,C 3,C 2,C 1) -176.15 0.001438 -1.06 -177.20
260. D(H 47,C 3,C 2,C 33) 62.80 0.001426 -0.92 61.88
261. D(H 46,C 3,C 2,C 1) 64.07 0.001975 -1.42 62.66
262. D(H 47,C 3,C 2,H 45) -176.20 0.002111 -1.48 -177.68
263. D(C 4,C 3,C 2,H 45) 63.18 0.001611 -1.15 62.03
264. D(H 47,C 3,C 2,C 1) -55.53 0.001937 -1.39 -56.91
265. D(H 46,C 3,C 2,H 45) -56.60 0.002148 -1.51 -58.11
266. D(H 48,C 4,C 3,C 2) -39.97 0.002372 -1.83 -41.79
267. D(C 5,C 4,C 3,C 2) 73.37 0.000627 -0.57 72.81
268. D(H 48,C 4,C 3,H 47) -158.49 0.002443 -1.91 -160.40
269. D(H 49,C 4,C 3,C 2) -155.03 0.004389 -3.16 -158.18
270. D(H 49,C 4,C 3,H 46) -33.09 0.004396 -3.18 -36.28
271. D(H 49,C 4,C 3,H 47) 86.45 0.004460 -3.24 83.21
272. D(C 5,C 4,C 3,H 46) -164.69 0.000635 -0.60 -165.29
273. D(C 5,C 4,C 3,H 47) -45.15 0.000699 -0.65 -45.80
274. D(H 48,C 4,C 3,H 46) 81.96 0.002379 -1.85 80.11
275. D(C 6,C 5,C 4,H 48) -98.69 -0.001744 1.32 -97.36
276. D(C 6,C 5,C 4,H 49) 20.34 -0.002894 2.31 22.65
277. D(C 6,C 5,C 4,C 3) 149.90 -0.000081 0.08 149.98
278. D(C 32,C 5,C 4,H 48) 44.30 -0.002748 2.04 46.34
279. D(C 32,C 5,C 4,H 49) 163.33 -0.003897 3.03 166.36
280. D(C 32,C 5,C 4,C 3) -67.11 -0.001085 0.79 -66.31
281. D(C 35,C 6,C 5,C 4) 74.07 -0.001972 1.33 75.39
282. D(C 35,C 6,C 5,C 32) -66.74 -0.000934 0.61 -66.13
283. D(C 7,C 6,C 5,C 4) -150.57 -0.003956 2.85 -147.72
284. D(C 7,C 6,C 5,C 32) 68.63 -0.002918 2.13 70.77
285. D(H 51,C 7,C 6,C 35) 57.31 0.000889 -0.77 56.54
286. D(H 50,C 7,C 6,C 5) 42.56 0.002015 -1.70 40.85
287. D(C 8,C 7,C 6,C 35) -63.93 0.000727 -0.62 -64.55
288. D(C 8,C 7,C 6,C 5) 159.18 0.002444 -1.95 157.23
289. D(H 51,C 7,C 6,C 5) -79.58 0.002605 -2.10 -81.68
290. D(H 50,C 7,C 6,C 35) 179.44 0.000299 -0.38 179.07
291. D(H 53,C 8,C 7,H 51) -172.85 -0.000276 0.21 -172.63
292. D(H 53,C 8,C 7,H 50) 67.23 0.000142 -0.08 67.15
293. D(H 52,C 8,C 7,H 51) 68.57 -0.000418 0.33 68.90
294. D(H 52,C 8,C 7,C 6) -168.31 -0.000467 0.31 -168.01
295. D(H 52,C 8,C 7,H 50) -51.36 0.000000 0.04 -51.32
296. D(C 9,C 8,C 7,H 51) -53.24 -0.000204 0.20 -53.04
297. D(H 53,C 8,C 7,C 6) -49.73 -0.000325 0.19 -49.54
298. D(C 9,C 8,C 7,H 50) -173.17 0.000214 -0.09 -173.26
299. D(C 9,C 8,C 7,C 6) 69.87 -0.000253 0.18 70.05
300. D(H 55,C 9,C 8,H 53) -66.10 -0.001507 1.28 -64.82
301. D(H 55,C 9,C 8,C 7) 175.96 -0.001674 1.36 177.32
302. D(H 55,C 9,C 8,H 52) 52.87 -0.001204 1.07 53.94
303. D(H 54,C 9,C 8,H 52) -64.11 -0.001496 1.31 -62.80
304. D(H 54,C 9,C 8,H 53) 176.91 -0.001799 1.53 178.44
305. D(C 10,C 9,C 8,H 53) 66.03 -0.001595 1.30 67.34
306. D(H 54,C 9,C 8,C 7) 58.97 -0.001966 1.60 60.58
307. D(C 10,C 9,C 8,H 52) -174.99 -0.001293 1.09 -173.91
308. D(C 10,C 9,C 8,C 7) -51.91 -0.001762 1.38 -50.53
309. D(C 11,C 10,C 9,C 8) 179.88 0.000437 -0.42 179.46
310. D(C 11,C 10,C 9,H 54) 65.98 0.000527 -0.57 65.41
311. D(C 35,C 10,C 9,H 55) 157.14 0.003947 -3.07 154.07
312. D(C 35,C 10,C 9,C 8) 26.83 0.003753 -2.89 23.94
313. D(C 11,C 10,C 9,H 55) -49.81 0.000630 -0.60 -50.41
314. D(C 35,C 10,C 9,H 54) -87.06 0.003843 -3.05 -90.11
315. D(C 37,C 11,C 10,C 35) 26.87 0.003439 -2.53 24.35
316. D(C 37,C 11,C 10,C 9) -126.12 0.006669 -4.96 -131.08
317. D(C 12,C 11,C 10,C 35) -159.24 0.000432 -0.36 -159.60
318. D(C 12,C 11,C 10,C 9) 47.78 0.003661 -2.80 44.97
319. D(H 57,C 12,C 11,C 37) 145.45 -0.000836 0.58 146.03
320. D(H 57,C 12,C 11,C 10) -28.33 0.002217 -1.63 -29.97
321. D(H 56,C 12,C 11,C 37) -100.45 -0.001109 0.76 -99.69
322. D(H 56,C 12,C 11,C 10) 85.76 0.001945 -1.45 84.32
323. D(C 13,C 12,C 11,C 37) 20.85 -0.000789 0.56 21.41
324. D(C 13,C 12,C 11,C 10) -152.94 0.002265 -1.65 -154.59
325. D(H 59,C 13,C 12,H 56) -19.83 0.001065 -0.83 -20.65
326. D(H 58,C 13,C 12,H 57) -20.43 0.000945 -0.74 -21.18
327. D(H 58,C 13,C 12,H 56) -136.23 0.001042 -0.82 -137.05
328. D(H 58,C 13,C 12,C 11) 103.85 0.000632 -0.54 103.30
329. D(H 59,C 13,C 12,C 11) -139.75 0.000654 -0.55 -140.30
330. D(C 14,C 13,C 12,H 57) -142.92 0.000997 -0.76 -143.68
331. D(C 14,C 13,C 12,H 56) 101.28 0.001094 -0.83 100.45
332. D(H 59,C 13,C 12,H 57) 95.97 0.000967 -0.75 95.22
333. D(C 14,C 13,C 12,C 11) -18.65 0.000684 -0.56 -19.20
334. D(C 38,C 14,C 13,H 58) -114.86 -0.000112 0.20 -114.66
335. D(C 38,C 14,C 13,H 59) 130.54 -0.000057 0.18 130.72
336. D(C 15,C 14,C 13,H 58) 62.34 -0.000406 0.37 62.71
337. D(C 15,C 14,C 13,H 59) -52.26 -0.000352 0.34 -51.92
338. D(C 38,C 14,C 13,C 12) 8.71 -0.000230 0.25 8.96
339. D(C 15,C 14,C 13,C 12) -174.10 -0.000525 0.42 -173.68
340. D(H 60,C 15,C 14,C 38) 178.25 -0.000151 0.10 178.35
341. D(H 60,C 15,C 14,C 13) 0.97 0.000134 -0.06 0.90
342. D(C 16,C 15,C 14,C 38) -2.15 0.000000 0.01 -2.13
343. D(C 16,C 15,C 14,C 13) -179.43 0.000285 -0.15 -179.58
344. D(H 61,C 16,C 15,C 14) -177.61 0.000085 -0.09 -177.70
345. D(C 17,C 16,C 15,H 60) -177.89 0.000290 -0.18 -178.07
346. D(C 17,C 16,C 15,C 14) 2.51 0.000138 -0.09 2.42
347. D(H 61,C 16,C 15,H 60) 1.99 0.000237 -0.18 1.82
348. D(C 39,C 17,C 16,H 61) -178.90 0.000004 0.01 -178.89
349. D(C 39,C 17,C 16,C 15) 0.98 -0.000049 0.00 0.99
350. D(C 18,C 17,C 16,H 61) 3.08 0.000107 -0.10 2.98
351. D(C 18,C 17,C 16,C 15) -177.03 0.000054 -0.11 -177.14
352. D(H 63,C 18,C 17,C 39) 133.90 0.000705 -0.56 133.34
353. D(H 62,C 18,C 17,C 39) -112.17 0.000664 -0.54 -112.71
354. D(H 62,C 18,C 17,C 16) 65.77 0.000559 -0.43 65.35
355. D(H 63,C 18,C 17,C 16) -48.15 0.000600 -0.45 -48.60
356. D(C 19,C 18,C 17,C 39) 9.10 0.000489 -0.40 8.70
357. D(C 19,C 18,C 17,C 16) -172.95 0.000384 -0.29 -173.24
358. D(H 65,C 19,C 18,H 63) 119.28 -0.000210 0.18 119.46
359. D(H 65,C 19,C 18,C 17) -116.81 0.000010 0.01 -116.80
360. D(H 64,C 19,C 18,H 63) 3.24 -0.000179 0.15 3.39
361. D(H 64,C 19,C 18,H 62) -112.77 -0.000126 0.11 -112.66
362. D(H 64,C 19,C 18,C 17) 127.14 0.000042 -0.02 127.12
363. D(C 20,C 19,C 18,H 63) -120.40 -0.000372 0.29 -120.11
364. D(H 65,C 19,C 18,H 62) 3.28 -0.000157 0.14 3.42
365. D(C 20,C 19,C 18,H 62) 123.59 -0.000319 0.25 123.85
366. D(C 20,C 19,C 18,C 17) 3.50 -0.000151 0.13 3.63
367. D(C 40,C 20,C 19,H 65) 107.91 -0.000442 0.35 108.26
368. D(C 40,C 20,C 19,H 64) -138.12 -0.000487 0.37 -137.75
369. D(C 40,C 20,C 19,C 18) -13.56 -0.000257 0.21 -13.34
370. D(C 21,C 20,C 19,H 65) -69.34 -0.000508 0.36 -68.98
371. D(C 21,C 20,C 19,H 64) 44.62 -0.000553 0.38 45.00
372. D(C 21,C 20,C 19,C 18) 169.19 -0.000324 0.22 169.41
373. D(C 22,C 21,C 20,C 19) 174.84 0.000428 -0.26 174.57
374. D(H 66,C 21,C 20,C 40) -179.85 0.000171 -0.16 -180.01
375. D(H 66,C 21,C 20,C 19) -2.55 0.000229 -0.17 -2.72
376. D(C 22,C 21,C 20,C 40) -2.46 0.000370 -0.26 -2.72
377. D(C 42,C 22,C 21,H 66) 176.21 -0.000558 0.43 176.64
378. D(C 42,C 22,C 21,C 20) -1.22 -0.000755 0.52 -0.70
379. D(C 23,C 22,C 21,H 66) -1.05 -0.000748 0.56 -0.50
380. D(C 23,C 22,C 21,C 20) -178.48 -0.000945 0.65 -177.83
381. D(H 67,C 23,C 22,C 42) -177.50 0.000283 -0.24 -177.74
382. D(H 67,C 23,C 22,C 21) -0.31 0.000476 -0.37 -0.68
383. D(C 24,C 23,C 22,C 42) -1.64 0.000592 -0.41 -2.05
384. D(C 24,C 23,C 22,C 21) 175.55 0.000785 -0.54 175.01
385. D(C 29,C 24,C 23,H 67) 177.07 -0.000642 0.49 177.55
386. D(C 29,C 24,C 23,C 22) 1.22 -0.000951 0.66 1.88
387. D(C 25,C 24,C 23,H 67) -0.16 -0.000951 0.72 0.56
388. D(C 25,C 24,C 23,C 22) -176.01 -0.001259 0.90 -175.11
389. D(H 68,C 25,C 24,C 29) 178.73 0.000548 -0.41 178.33
390. D(H 68,C 25,C 24,C 23) -4.03 0.000858 -0.65 -4.68
391. D(C 26,C 25,C 24,C 29) -5.62 0.000545 -0.39 -6.02
392. D(C 26,C 25,C 24,C 23) 171.61 0.000855 -0.63 170.98
393. D(H 69,C 26,C 25,H 68) -1.97 -0.000670 0.50 -1.47
394. D(H 69,C 26,C 25,C 24) -177.53 -0.000665 0.49 -177.04
395. D(C 27,C 26,C 25,H 68) 176.75 -0.000765 0.54 177.29
396. D(C 27,C 26,C 25,C 24) 1.19 -0.000759 0.53 1.72
397. D(C 28,C 27,C 26,H 69) -175.71 0.000152 -0.10 -175.82
398. D(C 28,C 27,C 26,C 25) 5.55 0.000246 -0.14 5.41
399. D(C 0,C 27,C 26,H 69) 14.57 0.000432 -0.35 14.22
400. D(C 0,C 27,C 26,C 25) -164.16 0.000527 -0.39 -164.55
401. D(C 28,C 27,C 0,H 43) 166.04 -0.000017 -0.05 165.99
402. D(C 28,C 27,C 0,C 1) -21.38 -0.000231 0.13 -21.25
403. D(C 26,C 27,C 0,H 43) -24.09 -0.000277 0.19 -23.90
404. D(C 26,C 27,C 0,C 1) 148.49 -0.000491 0.37 148.87
405. D(C 33,C 28,C 27,C 26) 177.38 -0.000209 0.12 177.50
406. D(C 33,C 28,C 27,C 0) -12.08 -0.000406 0.29 -11.79
407. D(C 29,C 28,C 27,C 26) -8.05 0.000476 -0.38 -8.43
408. D(C 29,C 28,C 27,C 0) 162.48 0.000279 -0.21 162.28
409. D(C 30,C 29,C 28,C 33) 3.23 -0.000535 0.40 3.63
410. D(C 30,C 29,C 28,C 27) -171.07 -0.001251 0.92 -170.15
411. D(C 24,C 29,C 28,C 33) 177.91 0.000043 -0.02 177.89
412. D(C 24,C 29,C 28,C 27) 3.61 -0.000674 0.50 4.11
413. D(C 30,C 29,C 24,C 25) 177.92 0.000740 -0.53 177.39
414. D(C 30,C 29,C 24,C 23) 0.55 0.000439 -0.30 0.25
415. D(C 28,C 29,C 24,C 25) 3.23 0.000166 -0.12 3.11
416. D(C 28,C 29,C 24,C 23) -174.14 -0.000135 0.11 -174.03
417. D(C 42,C 30,C 29,C 28) 172.63 0.001027 -0.74 171.89
418. D(C 42,C 30,C 29,C 24) -1.90 0.000436 -0.31 -2.21
419. D(C 31,C 30,C 29,C 28) -4.82 0.000094 -0.08 -4.90
420. D(C 31,C 30,C 29,C 24) -179.34 -0.000497 0.34 -179.00
421. D(C 34,C 31,C 30,C 42) 0.77 0.000448 -0.29 0.48
422. D(C 34,C 31,C 30,C 29) 178.22 0.001382 -0.96 177.26
423. D(C 32,C 31,C 30,C 42) 178.53 -0.000809 0.63 179.16
424. D(C 32,C 31,C 30,C 29) -4.03 0.000125 -0.04 -4.06
425. D(C 33,C 32,C 31,C 34) -167.40 -0.001131 0.72 -166.69
426. D(C 33,C 32,C 31,C 30) 14.92 0.000170 -0.23 14.69
427. D(C 5,C 32,C 31,C 34) -17.97 -0.000408 0.36 -17.60
428. D(C 5,C 32,C 31,C 30) 164.35 0.000893 -0.58 163.77
429. D(C 33,C 32,C 5,C 6) -155.01 0.001465 -1.04 -156.06
430. D(C 33,C 32,C 5,C 4) 54.42 0.001163 -0.76 53.67
431. D(C 31,C 32,C 5,C 6) 54.49 0.000756 -0.63 53.86
432. D(C 31,C 32,C 5,C 4) -96.08 0.000454 -0.34 -96.42
433. D(H 70,C 33,C 32,C 5) 75.14 -0.001258 0.81 75.95
434. D(C 28,C 33,C 32,C 31) -15.80 -0.000593 0.52 -15.28
435. D(C 28,C 33,C 32,C 5) -161.53 -0.001376 0.97 -160.56
436. D(C 2,C 33,C 32,C 5) -40.84 -0.000673 0.42 -40.42
437. D(H 70,C 33,C 28,C 29) 129.21 0.000460 -0.32 128.89
438. D(H 70,C 33,C 28,C 27) -56.10 0.001142 -0.82 -56.92
439. D(C 32,C 33,C 28,C 29) 6.35 0.000733 -0.57 5.78
440. D(C 32,C 33,C 28,C 27) -178.97 0.001415 -1.07 -180.03
441. D(C 2,C 33,C 28,C 29) -118.08 0.000040 -0.05 -118.13
442. D(C 2,C 33,C 28,C 27) 56.60 0.000722 -0.54 56.06
443. D(H 70,C 33,C 2,H 45) 163.12 -0.000303 0.24 163.36
444. D(H 70,C 33,C 2,C 3) -78.36 -0.000171 0.09 -78.27
445. D(H 70,C 33,C 2,C 1) 50.16 0.000052 0.01 50.17
446. D(C 32,C 33,C 2,H 45) -78.32 -0.000720 0.53 -77.79
447. D(C 32,C 33,C 2,C 3) 40.20 -0.000589 0.37 40.58
448. D(C 2,C 33,C 32,C 31) 104.89 0.000110 -0.03 104.86
449. D(C 32,C 33,C 2,C 1) 168.73 -0.000366 0.29 169.02
450. D(C 28,C 33,C 2,H 45) 46.81 -0.000263 0.21 47.03
451. D(C 28,C 33,C 2,C 3) 165.33 -0.000131 0.06 165.39
452. D(H 70,C 33,C 32,C 31) -139.13 -0.000475 0.36 -138.77
453. D(C 28,C 33,C 2,C 1) -66.15 0.000091 -0.02 -66.16
454. D(C 36,C 34,C 31,C 32) -175.59 0.000897 -0.65 -176.24
455. D(C 36,C 34,C 31,C 30) 2.08 -0.000413 0.30 2.38
456. D(C 35,C 34,C 31,C 32) -7.78 -0.000312 0.20 -7.58
457. D(C 35,C 34,C 31,C 30) 169.89 -0.001622 1.15 171.04
458. D(C 10,C 35,C 34,C 31) -152.42 0.001961 -1.41 -153.83
459. D(C 6,C 35,C 34,C 36) 167.49 -0.000875 0.62 168.11
460. D(C 6,C 35,C 34,C 31) -0.45 0.000361 -0.25 -0.70
461. D(C 34,C 35,C 10,C 11) -30.97 -0.002620 1.92 -29.05
462. D(C 34,C 35,C 10,C 9) 124.00 -0.005434 4.06 128.06
463. D(C 6,C 35,C 10,C 11) -179.52 -0.000776 0.63 -178.89
464. D(C 6,C 35,C 10,C 9) -24.55 -0.003591 2.77 -21.79
465. D(C 34,C 35,C 6,C 7) -105.79 0.002737 -2.00 -107.78
466. D(C 34,C 35,C 6,C 5) 35.51 0.000481 -0.35 35.16
467. D(C 10,C 35,C 6,C 7) 45.26 0.001060 -0.77 44.49
468. D(C 10,C 35,C 34,C 36) 15.52 0.000725 -0.54 14.98
469. D(C 10,C 35,C 6,C 5) -173.44 -0.001196 0.88 -172.56
470. D(C 41,C 36,C 34,C 35) -172.45 0.001385 -1.01 -173.46
471. D(C 41,C 36,C 34,C 31) -4.32 0.000172 -0.17 -4.49
472. D(C 37,C 36,C 34,C 35) 4.57 0.000634 -0.44 4.13
473. D(C 37,C 36,C 34,C 31) 172.70 -0.000579 0.39 173.10
474. D(C 38,C 37,C 36,C 34) -178.51 0.000584 -0.46 -178.97
475. D(C 11,C 37,C 36,C 41) 168.53 -0.000636 0.46 168.99
476. D(C 11,C 37,C 36,C 34) -8.50 0.000105 -0.10 -8.60
477. D(C 38,C 37,C 11,C 12) -11.37 0.000351 -0.21 -11.58
478. D(C 38,C 37,C 11,C 10) 162.32 -0.002768 2.03 164.35
479. D(C 36,C 37,C 11,C 12) 178.73 0.000837 -0.58 178.15
480. D(C 38,C 37,C 36,C 41) -1.47 -0.000158 0.10 -1.38
481. D(C 36,C 37,C 11,C 10) -7.58 -0.002281 1.66 -5.92
482. D(C 39,C 38,C 37,C 36) -4.57 -0.000036 0.05 -4.52
483. D(C 39,C 38,C 37,C 11) -174.49 0.000476 -0.34 -174.83
484. D(C 14,C 38,C 37,C 36) 169.87 -0.000327 0.25 170.12
485. D(C 14,C 38,C 37,C 11) -0.06 0.000185 -0.14 -0.19
486. D(C 39,C 38,C 14,C 15) -1.63 -0.000219 0.14 -1.49
487. D(C 39,C 38,C 14,C 13) 175.50 -0.000518 0.31 175.81
488. D(C 37,C 38,C 14,C 15) -176.10 0.000073 -0.06 -176.16
489. D(C 37,C 38,C 14,C 13) 1.04 -0.000226 0.11 1.14
490. D(C 40,C 39,C 38,C 14) -169.60 0.000407 -0.29 -169.88
491. D(C 17,C 39,C 38,C 37) 179.57 0.000021 -0.02 179.55
492. D(C 17,C 39,C 38,C 14) 5.06 0.000304 -0.22 4.83
493. D(C 40,C 39,C 17,C 18) -12.19 -0.000376 0.32 -11.87
494. D(C 40,C 39,C 17,C 16) 169.91 -0.000271 0.21 170.12
495. D(C 38,C 39,C 17,C 18) 173.17 -0.000274 0.26 173.43
496. D(C 40,C 39,C 38,C 37) 4.92 0.000125 -0.09 4.83
497. D(C 38,C 39,C 17,C 16) -4.74 -0.000169 0.15 -4.59
498. D(C 41,C 40,C 20,C 21) 4.09 0.000300 -0.21 3.88
499. D(C 41,C 40,C 20,C 19) -173.10 0.000230 -0.20 -173.29
500. D(C 39,C 40,C 20,C 21) -171.48 0.000469 -0.33 -171.81
501. D(C 39,C 40,C 20,C 19) 11.34 0.000400 -0.32 11.02
502. D(C 41,C 40,C 39,C 38) 0.86 -0.000015 -0.01 0.85
503. D(C 41,C 40,C 39,C 17) -173.77 0.000088 -0.07 -173.84
504. D(C 20,C 40,C 39,C 38) 176.40 -0.000188 0.11 176.51
505. D(C 20,C 40,C 39,C 17) 1.77 -0.000085 0.05 1.82
506. D(C 42,C 41,C 40,C 39) 173.58 -0.000711 0.51 174.09
507. D(C 42,C 41,C 40,C 20) -1.99 -0.000547 0.39 -1.60
508. D(C 36,C 41,C 40,C 39) -6.97 -0.000185 0.16 -6.81
509. D(C 36,C 41,C 40,C 20) 177.46 -0.000021 0.04 177.49
510. D(C 42,C 41,C 36,C 37) -173.26 0.000801 -0.55 -173.81
511. D(C 42,C 41,C 36,C 34) 3.74 0.000037 0.02 3.76
512. D(C 40,C 41,C 36,C 37) 7.29 0.000277 -0.20 7.09
513. D(C 40,C 41,C 36,C 34) -175.71 -0.000487 0.37 -175.34
514. D(C 30,C 42,C 41,C 36) -0.82 0.000009 -0.02 -0.84
515. D(C 22,C 42,C 41,C 40) -1.68 0.000148 -0.12 -1.80
516. D(C 22,C 42,C 41,C 36) 178.87 -0.000375 0.23 179.10
517. D(C 41,C 42,C 30,C 31) -1.39 -0.000251 0.15 -1.23
518. D(C 41,C 42,C 30,C 29) -178.83 -0.001182 0.81 -178.02
519. D(C 22,C 42,C 30,C 31) 178.92 0.000129 -0.09 178.82
520. D(C 22,C 42,C 30,C 29) 1.47 -0.000802 0.57 2.04
521. D(C 41,C 42,C 22,C 23) -179.44 0.000682 -0.46 -179.90
522. D(C 41,C 42,C 22,C 21) 3.27 0.000488 -0.33 2.94
523. D(C 30,C 42,C 22,C 23) 0.26 0.000306 -0.22 0.05
524. D(C 30,C 42,C 41,C 40) 178.63 0.000532 -0.37 178.26
525. D(C 30,C 42,C 22,C 21) -177.03 0.000112 -0.08 -177.11
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 17 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.929732 -2.536949 4.250999
C 5.806478 -1.419837 3.523173
C 7.036664 -0.605205 3.187410
C 6.992946 0.384005 2.019844
C 8.404068 1.009977 1.875969
C 9.252700 -0.087482 1.297104
C 10.368996 -0.016705 0.463775
C 10.710099 -1.059795 -0.577762
C 11.595274 -0.252450 -1.545040
C 12.930706 0.068061 -0.885542
C 12.779462 0.680294 0.488468
C 13.874112 1.045697 1.286647
C 15.010654 1.792156 0.646703
C 16.374285 1.649726 1.319285
C 16.338389 1.176176 2.743966
C 17.532967 1.158820 3.439058
C 17.582650 0.727572 4.752041
C 16.446446 0.257225 5.382881
C 16.569642 -0.130259 6.828660
C 15.343054 -0.796057 7.457641
C 14.184847 -1.064009 6.538198
C 13.172408 -1.847720 7.006534
C 11.986220 -2.070942 6.268995
C 10.943698 -2.838129 6.781856
C 9.735075 -2.972131 6.097723
C 8.613971 -3.659364 6.629137
C 7.392082 -3.620079 6.019241
C 7.225385 -2.913521 4.809924
C 8.343768 -2.367268 4.210011
C 9.599838 -2.335439 4.831366
C 10.670550 -1.587989 4.277799
C 10.507863 -0.933088 3.005679
C 9.334796 -1.118533 2.310436
C 8.115303 -1.684318 2.909244
C 11.613740 -0.113168 2.482241
C 11.584425 0.398875 1.157530
C 12.814083 -0.027203 3.203033
C 13.926893 0.642281 2.624923
C 15.169430 0.710473 3.359150
C 15.237290 0.198318 4.676606
C 14.100028 -0.482142 5.243888
C 12.937891 -0.652061 4.488527
C 11.858635 -1.432979 5.000062
H 5.061901 -3.113404 4.538152
H 4.836816 -1.009434 3.283579
H 7.280034 -0.033048 4.096909
H 6.262983 1.178787 2.183985
H 6.711636 -0.161416 1.116163
H 8.746771 1.213753 2.900780
H 8.416010 1.965687 1.355875
H 9.805309 -1.389956 -1.092226
H 11.225667 -1.944429 -0.191951
H 11.770433 -0.787895 -2.480552
H 11.061124 0.672095 -1.776041
H 13.405906 -0.894799 -0.652320
H 13.595116 0.599392 -1.566578
H 14.721873 2.850302 0.652730
H 15.087988 1.501721 -0.401012
H 17.006022 0.960947 0.748546
H 16.880409 2.619329 1.303756
H 18.436410 1.494589 2.949307
H 18.518548 0.755700 5.292294
H 16.793773 0.789141 7.380241
H 17.446099 -0.774421 6.939734
H 15.630236 -1.738954 7.929701
H 14.964265 -0.153834 8.260016
H 13.246485 -2.286142 7.992794
H 11.050634 -3.281206 7.762271
H 8.730637 -4.164053 7.577843
H 6.540095 -4.111900 6.467144
H 7.647965 -2.380901 2.194877
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.205569 -4.794139 8.033225
1 C 6.0000 0 12.011 10.972654 -2.683103 6.657832
2 C 6.0000 0 12.011 13.297368 -1.143672 6.023332
3 C 6.0000 0 12.011 13.214752 0.725665 3.816951
4 C 6.0000 0 12.011 15.881386 1.908581 3.545068
5 C 6.0000 0 12.011 17.485069 -0.165316 2.451172
6 C 6.0000 0 12.011 19.594563 -0.031568 0.876408
7 C 6.0000 0 12.011 20.239154 -2.002723 -1.091812
8 C 6.0000 0 12.011 21.911893 -0.477062 -2.919702
9 C 6.0000 0 12.011 24.435492 0.128617 -1.673431
10 C 6.0000 0 12.011 24.149684 1.285570 0.923070
11 C 6.0000 0 12.011 26.218271 1.976081 2.431410
12 C 6.0000 0 12.011 28.366026 3.386685 1.222091
13 C 6.0000 0 12.011 30.942914 3.117530 2.493088
14 C 6.0000 0 12.011 30.875082 2.222651 5.185344
15 C 6.0000 0 12.011 33.132506 2.189853 6.498879
16 C 6.0000 0 12.011 33.226394 1.374912 8.980056
17 C 6.0000 0 12.011 31.079279 0.486084 10.172171
18 C 6.0000 0 12.011 31.312085 -0.246154 12.904297
19 C 6.0000 0 12.011 28.994169 -1.504330 14.092899
20 C 6.0000 0 12.011 26.805476 -2.010685 12.355404
21 C 6.0000 0 12.011 24.892244 -3.491684 13.240430
22 C 6.0000 0 12.011 22.650673 -3.913514 11.846684
23 C 6.0000 0 12.011 20.680593 -5.363286 12.815850
24 C 6.0000 0 12.011 18.396625 -5.616513 11.523027
25 C 6.0000 0 12.011 16.278047 -6.915196 12.527254
26 C 6.0000 0 12.011 13.969010 -6.840957 11.374716
27 C 6.0000 0 12.011 13.653998 -5.505757 9.089439
28 C 6.0000 0 12.011 15.767437 -4.473489 7.955768
29 C 6.0000 0 12.011 18.141065 -4.413341 9.129959
30 C 6.0000 0 12.011 20.164417 -3.000864 8.083868
31 C 6.0000 0 12.011 19.856984 -1.763281 5.679911
32 C 6.0000 0 12.011 17.640208 -2.113720 4.366091
33 C 6.0000 0 12.011 15.335700 -3.182901 5.497674
34 C 6.0000 0 12.011 21.946788 -0.213856 4.690755
35 C 6.0000 0 12.011 21.891390 0.753764 2.187415
36 C 6.0000 0 12.011 24.215108 -0.051407 6.052856
37 C 6.0000 0 12.011 26.318014 1.213735 4.960385
38 C 6.0000 0 12.011 28.666067 1.342599 6.347874
39 C 6.0000 0 12.011 28.794306 0.374767 8.837504
40 C 6.0000 0 12.011 26.645191 -0.911115 9.909513
41 C 6.0000 0 12.011 24.449071 -1.232217 8.482087
42 C 6.0000 0 12.011 22.409572 -2.707939 9.448748
43 H 1.0000 0 1.008 9.565606 -5.883480 8.575864
44 H 1.0000 0 1.008 9.140257 -1.907554 6.205065
45 H 1.0000 0 1.008 13.757271 -0.062451 7.742035
46 H 1.0000 0 1.008 11.835323 2.227584 4.127134
47 H 1.0000 0 1.008 12.683155 -0.305032 2.109242
48 H 1.0000 0 1.008 16.529003 2.293661 5.481680
49 H 1.0000 0 1.008 15.903954 3.714611 2.562232
50 H 1.0000 0 1.008 18.529348 -2.626637 -2.064007
51 H 1.0000 0 1.008 21.213436 -3.674439 -0.362735
52 H 1.0000 0 1.008 22.242894 -1.488905 -4.687565
53 H 1.0000 0 1.008 20.902495 1.270076 -3.356231
54 H 1.0000 0 1.008 25.333490 -1.690924 -1.232705
55 H 1.0000 0 1.008 25.691046 1.132688 -2.960403
56 H 1.0000 0 1.008 27.820308 5.386290 1.233481
57 H 1.0000 0 1.008 28.512164 2.837842 -0.757804
58 H 1.0000 0 1.008 32.136724 1.815926 1.414546
59 H 1.0000 0 1.008 31.899351 4.949815 2.463743
60 H 1.0000 0 1.008 34.839765 2.824365 5.573382
61 H 1.0000 0 1.008 34.994984 1.428067 10.000986
62 H 1.0000 0 1.008 31.735631 1.491261 13.946635
63 H 1.0000 0 1.008 32.968349 -1.463444 13.114197
64 H 1.0000 0 1.008 29.536866 -3.286148 14.984963
65 H 1.0000 0 1.008 28.278363 -0.290704 15.609167
66 H 1.0000 0 1.008 25.032229 -4.320182 15.104192
67 H 1.0000 0 1.008 20.882673 -6.200581 14.668566
68 H 1.0000 0 1.008 16.498512 -7.868920 14.320049
69 H 1.0000 0 1.008 12.358989 -7.770366 12.221131
70 H 1.0000 0 1.008 14.452560 -4.499251 4.147716
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:22.109
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.86221279316024
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2706963 -0.108271E+03 0.146E-01 0.25 0.0 T
2 -108.2651089 0.558743E-02 0.313E-01 0.28 1.0 T
3 -108.2698632 -0.475435E-02 0.150E-01 0.26 1.0 T
4 -108.2706524 -0.789133E-03 0.408E-02 0.25 1.0 T
5 -108.2708816 -0.229251E-03 0.147E-02 0.26 1.0 T
6 -108.2709009 -0.192685E-04 0.616E-03 0.26 1.9 T
7 -108.2709027 -0.179429E-05 0.279E-03 0.26 4.3 T
8 -108.2709028 -0.758424E-07 0.952E-04 0.26 12.5 T
9 -108.2709028 -0.672667E-07 0.270E-04 0.26 44.0 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6550365 -17.8245
... ... ... ...
94 2.0000 -0.3851892 -10.4815
95 2.0000 -0.3821558 -10.3990
96 2.0000 -0.3677965 -10.0083
97 2.0000 -0.3620863 -9.8529
98 2.0000 -0.3592546 -9.7758
99 2.0000 -0.3340932 -9.0911
100 1.9876 -0.3033924 -8.2557 (HOMO)
101 0.0124 -0.2937507 -7.9934 (LUMO)
102 -0.2712466 -7.3810
103 -0.2468636 -6.7175
104 -0.2347160 -6.3869
105 -0.2326650 -6.3311
... ... ...
200 0.7464445 20.3118
-------------------------------------------------------------
HL-Gap 0.0096416 Eh 0.2624 eV
Fermi-level -0.2985716 Eh -8.1245 eV
SCC (total) 0 d, 0 h, 0 min, 0.154 sec
SCC setup ... 0 min, 0.001 sec ( 0.536%)
Dispersion ... 0 min, 0.002 sec ( 1.157%)
classical contributions ... 0 min, 0.000 sec ( 0.301%)
integral evaluation ... 0 min, 0.021 sec ( 13.407%)
iterations ... 0 min, 0.057 sec ( 36.627%)
molecular gradient ... 0 min, 0.073 sec ( 47.449%)
printout ... 0 min, 0.001 sec ( 0.514%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.373125535651 Eh ::
:: gradient norm 0.029977191912 Eh/a0 ::
:: HOMO-LUMO gap 0.262362309516 eV ::
::.................................................::
:: SCC energy -108.270902834836 Eh ::
:: -> isotropic ES 0.006066989848 Eh ::
:: -> anisotropic ES 0.012160574685 Eh ::
:: -> anisotropic XC 0.047802366121 Eh ::
:: -> dispersion -0.114002430444 Eh ::
:: repulsion energy 1.897101572480 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000001 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.373125535651 Eh |
| GRADIENT NORM 0.029977191912 Eh/α |
| HOMO-LUMO GAP 0.262362309516 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:22.296
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.186 sec
* cpu-time: 0 d, 0 h, 0 min, 0.186 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.155 sec
* cpu-time: 0 d, 0 h, 0 min, 0.154 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.373125535650
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.373125536 Eh
Current gradient norm .... 0.029977192 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 .... 0.791443550
Lowest eigenvalues of augmented Hessian:
-0.014916130 0.007881411 0.009717100 0.012007817 0.012456425
Length of the computed step .... 0.772313154
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.014916
iter: 1 x= -0.025433 g= 48.156741 f(x)= 0.506468
iter: 2 x= -0.037742 g= 16.610593 f(x)= 0.204463
iter: 3 x= -0.048423 g= 6.779930 f(x)= 0.072411
iter: 4 x= -0.053456 g= 3.702211 f(x)= 0.018635
iter: 5 x= -0.054202 g= 2.890701 f(x)= 0.002155
iter: 6 x= -0.054215 g= 2.791404 f(x)= 0.000037
iter: 7 x= -0.054215 g= 2.789666 f(x)= 0.000000
iter: 8 x= -0.054215 g= 2.789665 f(x)= 0.000000
The output lambda is .... -0.054215 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0551076440 RMS(Int)= 0.3868667941
Iter 1: RMS(Cart)= 0.0016244442 RMS(Int)= 0.0006275989
Iter 2: RMS(Cart)= 0.0000934125 RMS(Int)= 0.0000368484
Iter 3: RMS(Cart)= 0.0000068573 RMS(Int)= 0.0000031559
Iter 4: RMS(Cart)= 0.0000004997 RMS(Int)= 0.0000002399
Iter 5: RMS(Cart)= 0.0000000385 RMS(Int)= 0.0000000192
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0063389251 0.0000050000 NO
RMS gradient 0.0008510117 0.0001000000 NO
MAX gradient 0.0055199730 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0846634355 0.0040000000 NO
........................................................
Max(Bonds) 0.0024 Max(Angles) 1.49
Max(Dihed) 4.85 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) 1.3390 0.000094 -0.0006 1.3384
2. B(C 2,C 1) 1.5132 0.000174 -0.0010 1.5122
3. B(C 3,C 2) 1.5309 0.000201 -0.0015 1.5294
4. B(C 4,C 3) 1.5504 0.000466 -0.0023 1.5481
5. B(C 5,C 4) 1.5032 -0.000244 0.0024 1.5056
6. B(C 6,C 5) 1.3948 -0.000563 0.0017 1.3965
7. B(C 7,C 6) 1.5130 0.000182 -0.0024 1.5106
8. B(C 8,C 7) 1.5398 -0.000095 0.0004 1.5402
9. B(C 9,C 8) 1.5235 -0.000143 0.0009 1.5244
10. B(C 10,C 9) 1.5118 0.000101 0.0006 1.5124
11. B(C 11,C 10) 1.4032 -0.000168 -0.0012 1.4020
12. B(C 12,C 11) 1.5028 0.000028 -0.0001 1.5027
13. B(C 13,C 12) 1.5271 0.000011 -0.0003 1.5269
14. B(C 14,C 13) 1.5017 0.000027 -0.0003 1.5015
15. B(C 15,C 14) 1.3822 -0.000063 0.0002 1.3824
16. B(C 16,C 15) 1.3829 0.000081 -0.0004 1.3825
17. B(C 17,C 16) 1.3821 -0.000063 0.0003 1.3824
18. B(C 18,C 17) 1.5019 0.000008 0.0000 1.5019
19. B(C 19,C 18) 1.5308 0.000009 -0.0002 1.5307
20. B(C 20,C 19) 1.5029 0.000002 0.0000 1.5029
21. B(C 21,C 20) 1.3633 -0.000058 0.0001 1.3634
22. B(C 22,C 21) 1.4145 0.000081 -0.0005 1.4140
23. B(C 23,C 22) 1.3923 -0.000011 -0.0000 1.3923
24. B(C 24,C 23) 1.3953 0.000044 -0.0004 1.3949
25. B(C 25,C 24) 1.4183 0.000056 -0.0003 1.4180
26. B(C 26,C 25) 1.3662 -0.000001 -0.0003 1.3659
27. B(C 27,C 26) 1.4105 0.000184 -0.0003 1.4102
28. B(C 27,C 0) 1.4605 0.000045 -0.0005 1.4599
29. B(C 28,C 27) 1.3817 -0.000225 0.0007 1.3824
30. B(C 29,C 28) 1.4017 0.000072 -0.0000 1.4017
31. B(C 29,C 24) 1.4238 0.000058 0.0002 1.4241
32. B(C 30,C 29) 1.4183 -0.000177 0.0007 1.4190
33. B(C 31,C 30) 1.4400 0.000371 -0.0009 1.4391
34. B(C 32,C 31) 1.3762 -0.000247 0.0019 1.3781
35. B(C 32,C 5) 1.4480 -0.000107 -0.0021 1.4458
36. B(C 33,C 32) 1.4717 -0.000478 0.0019 1.4736
37. B(C 33,C 28) 1.4868 -0.000221 0.0017 1.4885
38. B(C 33,C 2) 1.5509 0.000187 -0.0015 1.5494
39. B(C 34,C 31) 1.4728 -0.000023 0.0008 1.4736
40. B(C 35,C 34) 1.4205 -0.000172 0.0000 1.4205
41. B(C 35,C 10) 1.3982 0.000235 -0.0023 1.3959
42. B(C 35,C 6) 1.4599 0.000271 -0.0023 1.4576
43. B(C 36,C 34) 1.4028 0.000006 -0.0007 1.4021
44. B(C 37,C 36) 1.4215 -0.000100 0.0003 1.4218
45. B(C 37,C 11) 1.3988 0.000197 -0.0002 1.3985
46. B(C 38,C 37) 1.4449 -0.000177 0.0006 1.4455
47. B(C 38,C 14) 1.4006 0.000039 -0.0002 1.4004
48. B(C 39,C 38) 1.4151 0.000075 -0.0002 1.4149
49. B(C 39,C 17) 1.4016 0.000058 -0.0003 1.4013
50. B(C 40,C 39) 1.4416 -0.000068 0.0004 1.4420
51. B(C 40,C 20) 1.4216 0.000205 -0.0006 1.4210
52. B(C 41,C 40) 1.3964 -0.000115 0.0003 1.3967
53. B(C 41,C 36) 1.4347 -0.000021 0.0003 1.4350
54. B(C 42,C 41) 1.4270 0.000101 -0.0004 1.4266
55. B(C 42,C 30) 1.3990 -0.000184 0.0010 1.4000
56. B(C 42,C 22) 1.4260 0.000085 -0.0001 1.4259
57. B(H 43,C 0) 1.0807 0.000005 -0.0001 1.0806
58. B(H 44,C 1) 1.0799 0.000021 -0.0001 1.0797
59. B(H 45,C 2) 1.1017 -0.000062 0.0002 1.1019
60. B(H 46,C 3) 1.0915 -0.000013 0.0001 1.0917
61. B(H 47,C 3) 1.0924 -0.000032 0.0001 1.0925
62. B(H 48,C 4) 1.0996 0.000120 -0.0010 1.0986
63. B(H 49,C 4) 1.0881 -0.000087 0.0003 1.0884
64. B(H 50,C 7) 1.0919 0.000030 -0.0001 1.0918
65. B(H 51,C 7) 1.0942 0.000045 -0.0003 1.0939
66. B(H 52,C 8) 1.0920 0.000007 0.0000 1.0921
67. B(H 53,C 8) 1.0925 -0.000037 0.0002 1.0927
68. B(H 54,C 9) 1.0988 -0.000013 0.0002 1.0990
69. B(H 55,C 9) 1.0898 -0.000026 0.0000 1.0898
70. B(H 56,C 12) 1.0969 0.000011 0.0000 1.0969
71. B(H 57,C 12) 1.0900 -0.000010 -0.0002 1.0898
72. B(H 58,C 13) 1.0951 -0.000027 0.0001 1.0952
73. B(H 59,C 13) 1.0939 0.000018 -0.0000 1.0939
74. B(H 60,C 15) 1.0811 0.000006 -0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000001 -0.0000 1.0810
76. B(H 62,C 18) 1.0953 0.000017 -0.0001 1.0952
77. B(H 63,C 18) 1.0934 -0.000018 0.0001 1.0935
78. B(H 64,C 19) 1.0929 -0.000009 0.0001 1.0929
79. B(H 65,C 19) 1.0953 0.000011 -0.0001 1.0952
80. B(H 66,C 21) 1.0819 0.000008 -0.0000 1.0819
81. B(H 67,C 23) 1.0812 0.000011 -0.0000 1.0812
82. B(H 68,C 25) 1.0809 0.000008 -0.0000 1.0809
83. B(H 69,C 26) 1.0809 -0.000005 -0.0000 1.0809
84. B(H 70,C 33) 1.1018 0.000016 -0.0003 1.1015
85. A(C 1,C 0,C 27) 120.32 0.000057 -0.12 120.20
86. A(C 27,C 0,H 43) 118.24 0.000018 0.01 118.25
87. A(C 1,C 0,H 43) 121.03 -0.000098 0.13 121.16
88. A(C 0,C 1,C 2) 119.67 0.000166 -0.15 119.52
89. A(C 0,C 1,H 44) 121.36 -0.000170 0.16 121.51
90. A(C 2,C 1,H 44) 118.44 -0.000049 0.04 118.48
91. A(C 33,C 2,H 45) 110.84 0.000764 -0.65 110.19
92. A(C 3,C 2,C 33) 109.43 -0.000396 0.31 109.74
93. A(C 1,C 2,H 45) 106.02 -0.000354 0.26 106.29
94. A(C 1,C 2,C 33) 103.33 -0.000392 0.38 103.71
95. A(C 1,C 2,C 3) 119.60 0.000516 -0.38 119.21
96. A(C 3,C 2,H 45) 107.48 -0.000058 0.01 107.49
97. A(C 2,C 3,C 4) 107.80 -0.000107 0.11 107.91
98. A(C 4,C 3,H 46) 109.19 -0.000487 0.37 109.56
99. A(C 2,C 3,H 47) 108.40 -0.000252 0.24 108.64
100. A(C 4,C 3,H 47) 111.05 0.000546 -0.43 110.62
101. A(C 2,C 3,H 46) 112.02 0.000293 -0.27 111.75
102. A(H 46,C 3,H 47) 108.41 0.000025 -0.03 108.37
103. A(C 3,C 4,H 48) 105.78 -0.000856 0.77 106.55
104. A(C 3,C 4,H 49) 114.14 0.000453 -0.61 113.53
105. A(C 5,C 4,H 48) 108.56 -0.000968 0.83 109.39
106. A(C 3,C 4,C 5) 104.76 0.000025 -0.05 104.71
107. A(H 48,C 4,H 49) 106.22 -0.000932 0.78 107.00
108. A(C 5,C 4,H 49) 116.81 0.001951 -1.49 115.31
109. A(C 4,C 5,C 6) 130.15 0.001273 -1.27 128.88
110. A(C 4,C 5,C 32) 106.40 -0.000995 0.82 107.22
111. A(C 6,C 5,C 32) 114.13 -0.000378 0.51 114.65
112. A(C 7,C 6,C 35) 109.61 -0.000228 0.28 109.89
113. A(C 5,C 6,C 35) 113.38 -0.000002 0.08 113.46
114. A(C 5,C 6,C 7) 123.83 -0.001156 0.94 124.77
115. A(C 6,C 7,H 51) 114.89 -0.000188 0.14 115.03
116. A(C 8,C 7,H 50) 109.81 -0.000010 0.06 109.87
117. A(C 6,C 7,H 50) 110.24 -0.000038 0.07 110.31
118. A(C 6,C 7,C 8) 101.57 0.000524 -0.49 101.08
119. A(H 50,C 7,H 51) 108.19 -0.000233 0.16 108.35
120. A(C 8,C 7,H 51) 112.00 -0.000014 0.01 112.01
121. A(C 7,C 8,C 9) 110.02 -0.000278 0.25 110.26
122. A(C 9,C 8,H 52) 109.47 0.000094 -0.10 109.38
123. A(C 7,C 8,H 52) 111.92 -0.000170 0.12 112.04
124. A(C 9,C 8,H 53) 110.00 0.000128 -0.08 109.93
125. A(H 52,C 8,H 53) 108.19 0.000093 -0.09 108.10
126. A(C 7,C 8,H 53) 107.19 0.000145 -0.11 107.08
127. A(C 8,C 9,H 55) 111.50 0.000268 -0.36 111.14
128. A(C 10,C 9,H 55) 115.56 0.000002 -0.05 115.52
129. A(C 8,C 9,C 10) 113.01 -0.000151 0.25 113.26
130. A(C 10,C 9,H 54) 101.84 -0.000216 0.17 102.01
131. A(C 8,C 9,H 54) 106.66 0.000053 0.02 106.68
132. A(H 54,C 9,H 55) 107.23 0.000010 -0.02 107.21
133. A(C 11,C 10,C 35) 116.55 -0.000639 0.55 117.10
134. A(C 9,C 10,C 35) 116.03 -0.000454 0.40 116.43
135. A(C 9,C 10,C 11) 122.98 0.000140 -0.02 122.96
136. A(C 10,C 11,C 37) 119.91 -0.000016 0.06 119.96
137. A(C 12,C 11,C 37) 121.48 -0.000040 -0.03 121.45
138. A(C 10,C 11,C 12) 118.50 -0.000092 0.10 118.60
139. A(H 56,C 12,H 57) 106.32 -0.000143 0.12 106.44
140. A(C 13,C 12,H 57) 109.58 0.000119 -0.13 109.45
141. A(C 11,C 12,C 13) 116.20 0.000115 -0.07 116.13
142. A(C 11,C 12,H 57) 109.31 -0.000265 0.21 109.51
143. A(C 13,C 12,H 56) 108.82 0.000035 -0.01 108.82
144. A(C 11,C 12,H 56) 106.12 0.000118 -0.12 106.01
145. A(C 12,C 13,C 14) 115.21 0.000029 -0.03 115.18
146. A(H 58,C 13,H 59) 106.45 -0.000007 0.00 106.45
147. A(C 12,C 13,H 59) 108.92 0.000119 -0.06 108.86
148. A(C 14,C 13,H 59) 107.70 -0.000138 0.09 107.79
149. A(C 14,C 13,H 58) 108.05 0.000060 -0.04 108.01
150. A(C 12,C 13,H 58) 110.14 -0.000068 0.03 110.17
151. A(C 13,C 14,C 15) 117.41 0.000007 -0.01 117.40
152. A(C 15,C 14,C 38) 119.75 -0.000016 0.03 119.78
153. A(C 13,C 14,C 38) 122.78 0.000003 -0.02 122.77
154. A(C 14,C 15,C 16) 120.83 0.000032 -0.02 120.80
155. A(C 16,C 15,H 60) 119.80 -0.000034 0.02 119.82
156. A(C 14,C 15,H 60) 119.37 0.000003 -0.00 119.37
157. A(C 15,C 16,H 61) 119.83 -0.000020 0.01 119.84
158. A(C 17,C 16,H 61) 119.50 0.000024 -0.01 119.49
159. A(C 15,C 16,C 17) 120.66 -0.000004 -0.00 120.66
160. A(C 18,C 17,C 39) 123.03 -0.000084 0.06 123.09
161. A(C 16,C 17,C 39) 119.57 -0.000002 0.01 119.58
162. A(C 16,C 17,C 18) 117.37 0.000083 -0.07 117.30
163. A(C 19,C 18,H 62) 108.79 -0.000094 0.08 108.87
164. A(C 19,C 18,H 63) 110.14 0.000074 -0.07 110.07
165. A(H 62,C 18,H 63) 106.22 -0.000016 0.02 106.24
166. A(C 17,C 18,H 63) 108.39 0.000087 -0.08 108.32
167. A(C 17,C 18,H 62) 106.56 -0.000095 0.07 106.63
168. A(C 17,C 18,C 19) 116.23 0.000034 -0.02 116.22
169. A(C 20,C 19,H 65) 106.63 -0.000075 0.04 106.67
170. A(C 20,C 19,H 64) 108.24 0.000037 -0.05 108.19
171. A(C 18,C 19,C 20) 116.34 0.000037 -0.01 116.33
172. A(C 18,C 19,H 64) 110.01 0.000101 -0.08 109.93
173. A(H 64,C 19,H 65) 106.28 -0.000013 0.01 106.29
174. A(C 18,C 19,H 65) 108.85 -0.000098 0.08 108.93
175. A(C 19,C 20,C 21) 117.69 0.000083 -0.04 117.64
176. A(C 21,C 20,C 40) 120.25 0.000064 -0.05 120.19
177. A(C 19,C 20,C 40) 122.01 -0.000148 0.10 122.10
178. A(C 20,C 21,C 22) 122.30 0.000013 0.00 122.30
179. A(C 22,C 21,H 66) 117.96 -0.000030 -0.00 117.95
180. A(C 20,C 21,H 66) 119.69 0.000020 -0.01 119.68
181. A(C 21,C 22,C 23) 121.52 0.000175 -0.10 121.42
182. A(C 23,C 22,C 42) 120.48 -0.000057 0.01 120.49
183. A(C 21,C 22,C 42) 117.93 -0.000112 0.08 118.02
184. A(C 22,C 23,C 24) 121.39 0.000047 -0.01 121.38
185. A(C 24,C 23,H 67) 119.40 -0.000011 -0.01 119.39
186. A(C 22,C 23,H 67) 119.06 -0.000023 0.01 119.07
187. A(C 23,C 24,C 29) 118.39 -0.000079 0.05 118.44
188. A(C 23,C 24,C 25) 123.20 0.000200 -0.14 123.06
189. A(C 25,C 24,C 29) 118.35 -0.000109 0.08 118.43
190. A(C 24,C 25,C 26) 121.72 0.000122 -0.09 121.63
191. A(C 26,C 25,H 68) 120.12 -0.000038 0.06 120.17
192. A(C 24,C 25,H 68) 118.02 -0.000086 0.04 118.06
193. A(C 25,C 26,C 27) 120.19 -0.000041 0.01 120.19
194. A(C 27,C 26,H 69) 119.34 0.000027 -0.05 119.30
195. A(C 25,C 26,H 69) 120.46 0.000013 0.04 120.50
196. A(C 26,C 27,C 28) 118.34 -0.000066 0.10 118.44
197. A(C 0,C 27,C 28) 116.74 -0.000194 0.22 116.96
198. A(C 0,C 27,C 26) 124.20 0.000220 -0.28 123.92
199. A(C 29,C 28,C 33) 121.00 -0.000060 0.03 121.03
200. A(C 27,C 28,C 33) 115.92 -0.000055 0.09 116.01
201. A(C 27,C 28,C 29) 122.81 0.000163 -0.16 122.65
202. A(C 28,C 29,C 30) 121.03 0.000021 -0.01 121.02
203. A(C 24,C 29,C 30) 120.74 0.000028 -0.04 120.70
204. A(C 24,C 29,C 28) 117.98 -0.000010 0.01 117.99
205. A(C 31,C 30,C 42) 120.11 0.000034 -0.02 120.09
206. A(C 29,C 30,C 42) 119.87 0.000088 -0.04 119.83
207. A(C 29,C 30,C 31) 119.95 -0.000086 0.03 119.97
208. A(C 32,C 31,C 34) 122.38 0.000073 0.05 122.42
209. A(C 30,C 31,C 34) 118.84 0.000046 -0.12 118.71
210. A(C 30,C 31,C 32) 118.77 -0.000141 0.10 118.88
211. A(C 31,C 32,C 33) 123.54 0.000147 -0.10 123.44
212. A(C 5,C 32,C 33) 120.77 0.000294 -0.08 120.68
213. A(C 5,C 32,C 31) 107.81 -0.000200 0.05 107.87
214. A(C 28,C 33,C 32) 113.91 0.000047 0.03 113.94
215. A(C 2,C 33,C 32) 112.44 0.000243 -0.24 112.20
216. A(C 2,C 33,C 28) 105.64 0.000203 -0.23 105.41
217. A(C 32,C 33,H 70) 109.31 -0.000122 0.09 109.40
218. A(C 28,C 33,H 70) 110.00 0.000080 -0.05 109.95
219. A(C 2,C 33,H 70) 105.14 -0.000484 0.40 105.54
220. A(C 35,C 34,C 36) 118.34 0.000108 -0.07 118.27
221. A(C 31,C 34,C 36) 119.60 -0.000159 0.17 119.78
222. A(C 31,C 34,C 35) 121.10 -0.000105 0.02 121.13
223. A(C 10,C 35,C 34) 120.08 -0.000206 0.25 120.33
224. A(C 6,C 35,C 34) 110.96 -0.000239 0.11 111.07
225. A(C 6,C 35,C 10) 122.78 -0.000116 0.11 122.89
226. A(C 37,C 36,C 41) 120.13 0.000001 0.01 120.14
227. A(C 34,C 36,C 41) 120.50 0.000135 -0.09 120.42
228. A(C 34,C 36,C 37) 119.32 -0.000157 0.10 119.42
229. A(C 36,C 37,C 38) 119.26 0.000055 -0.02 119.24
230. A(C 11,C 37,C 38) 120.33 0.000038 -0.03 120.31
231. A(C 11,C 37,C 36) 119.70 -0.000148 0.10 119.80
232. A(C 37,C 38,C 39) 119.82 -0.000062 0.04 119.86
233. A(C 14,C 38,C 39) 119.29 -0.000008 -0.01 119.28
234. A(C 14,C 38,C 37) 120.68 0.000054 -0.02 120.66
235. A(C 38,C 39,C 40) 119.96 0.000010 -0.03 119.93
236. A(C 17,C 39,C 40) 120.14 0.000004 0.02 120.16
237. A(C 17,C 39,C 38) 119.69 -0.000018 0.01 119.70
238. A(C 39,C 40,C 41) 120.07 -0.000000 0.02 120.10
239. A(C 20,C 40,C 41) 119.49 -0.000056 0.03 119.53
240. A(C 20,C 40,C 39) 120.29 0.000049 -0.05 120.24
241. A(C 40,C 41,C 42) 120.14 -0.000021 0.04 120.18
242. A(C 36,C 41,C 42) 119.62 0.000053 -0.05 119.57
243. A(C 36,C 41,C 40) 120.23 -0.000026 -0.00 120.23
244. A(C 30,C 42,C 41) 121.19 -0.000102 0.09 121.28
245. A(C 22,C 42,C 41) 119.75 0.000095 -0.10 119.65
246. A(C 22,C 42,C 30) 119.07 0.000006 0.00 119.07
247. D(C 2,C 1,C 0,C 27) 4.89 0.000563 -0.41 4.48
248. D(H 44,C 1,C 0,C 27) -166.52 0.000983 -0.91 -167.43
249. D(H 44,C 1,C 0,H 43) 6.04 0.000773 -0.71 5.33
250. D(C 2,C 1,C 0,H 43) 177.45 0.000353 -0.21 177.24
251. D(C 3,C 2,C 1,H 44) -27.92 -0.001544 1.45 -26.47
252. D(C 33,C 2,C 1,C 0) 38.56 -0.000612 0.47 39.03
253. D(C 33,C 2,C 1,H 44) -149.78 -0.001031 0.97 -148.81
254. D(H 45,C 2,C 1,H 44) 93.58 -0.001567 1.43 95.00
255. D(H 45,C 2,C 1,C 0) -78.09 -0.001149 0.93 -77.16
256. D(C 3,C 2,C 1,C 0) 160.41 -0.001126 0.95 161.36
257. D(H 46,C 3,C 2,C 33) -178.55 0.001091 -0.80 -179.35
258. D(C 4,C 3,C 2,C 33) -58.41 0.000596 -0.43 -58.84
259. D(C 4,C 3,C 2,C 1) -177.20 0.001091 -0.94 -178.13
260. D(H 47,C 3,C 2,C 33) 61.88 0.001046 -0.76 61.13
261. D(H 46,C 3,C 2,C 1) 62.66 0.001586 -1.31 61.35
262. D(H 47,C 3,C 2,H 45) -177.68 0.001705 -1.36 -179.03
263. D(C 4,C 3,C 2,H 45) 62.03 0.001255 -1.03 61.00
264. D(H 47,C 3,C 2,C 1) -56.91 0.001541 -1.26 -58.17
265. D(H 46,C 3,C 2,H 45) -58.11 0.001750 -1.40 -59.51
266. D(H 48,C 4,C 3,C 2) -41.80 0.002166 -1.92 -43.72
267. D(C 5,C 4,C 3,C 2) 72.81 0.000732 -0.71 72.10
268. D(H 48,C 4,C 3,H 47) -160.40 0.002223 -2.02 -162.43
269. D(H 49,C 4,C 3,C 2) -158.20 0.003609 -3.02 -161.22
270. D(H 49,C 4,C 3,H 46) -36.29 0.003609 -3.05 -39.34
271. D(H 49,C 4,C 3,H 47) 83.19 0.003666 -3.12 80.07
272. D(C 5,C 4,C 3,H 46) -165.28 0.000733 -0.75 -166.02
273. D(C 5,C 4,C 3,H 47) -45.79 0.000790 -0.82 -46.61
274. D(H 48,C 4,C 3,H 46) 80.11 0.002166 -1.96 78.16
275. D(C 6,C 5,C 4,H 48) -97.36 -0.001726 1.49 -95.87
276. D(C 6,C 5,C 4,H 49) 22.62 -0.002375 2.18 24.80
277. D(C 6,C 5,C 4,C 3) 149.99 -0.000352 0.30 150.29
278. D(C 32,C 5,C 4,H 48) 46.35 -0.002243 1.97 48.32
279. D(C 32,C 5,C 4,H 49) 166.32 -0.002892 2.66 168.99
280. D(C 32,C 5,C 4,C 3) -66.31 -0.000868 0.79 -65.52
281. D(C 35,C 6,C 5,C 4) 75.41 -0.001436 1.12 76.54
282. D(C 35,C 6,C 5,C 32) -66.10 -0.000779 0.59 -65.51
283. D(C 7,C 6,C 5,C 4) -147.70 -0.003410 2.86 -144.84
284. D(C 7,C 6,C 5,C 32) 70.78 -0.002752 2.33 73.11
285. D(H 51,C 7,C 6,C 35) 56.55 0.000762 -0.82 55.73
286. D(H 50,C 7,C 6,C 5) 40.84 0.002096 -2.03 38.81
287. D(C 8,C 7,C 6,C 35) -64.54 0.000529 -0.57 -65.11
288. D(C 8,C 7,C 6,C 5) 157.22 0.002338 -2.15 155.06
289. D(H 51,C 7,C 6,C 5) -81.69 0.002572 -2.40 -84.09
290. D(H 50,C 7,C 6,C 35) 179.09 0.000286 -0.45 178.64
291. D(H 53,C 8,C 7,H 51) -172.63 -0.000306 0.25 -172.38
292. D(H 53,C 8,C 7,H 50) 67.15 0.000004 -0.00 67.15
293. D(H 52,C 8,C 7,H 51) 68.90 -0.000412 0.36 69.26
294. D(H 52,C 8,C 7,C 6) -168.01 -0.000321 0.23 -167.78
295. D(H 52,C 8,C 7,H 50) -51.32 -0.000103 0.11 -51.21
296. D(C 9,C 8,C 7,H 51) -53.04 -0.000222 0.23 -52.82
297. D(H 53,C 8,C 7,C 6) -49.54 -0.000215 0.11 -49.42
298. D(C 9,C 8,C 7,H 50) -173.26 0.000088 -0.02 -173.29
299. D(C 9,C 8,C 7,C 6) 70.05 -0.000131 0.09 70.14
300. D(H 55,C 9,C 8,H 53) -64.82 -0.001633 1.59 -63.23
301. D(H 55,C 9,C 8,C 7) 177.33 -0.001719 1.62 178.94
302. D(H 55,C 9,C 8,H 52) 53.95 -0.001385 1.37 55.32
303. D(H 54,C 9,C 8,H 52) -62.81 -0.001571 1.57 -61.23
304. D(H 54,C 9,C 8,H 53) 178.43 -0.001819 1.79 180.22
305. D(C 10,C 9,C 8,H 53) 67.34 -0.001519 1.45 68.79
306. D(H 54,C 9,C 8,C 7) 60.57 -0.001905 1.82 62.39
307. D(C 10,C 9,C 8,H 52) -173.90 -0.001271 1.23 -172.66
308. D(C 10,C 9,C 8,C 7) -50.52 -0.001606 1.48 -49.04
309. D(C 11,C 10,C 9,C 8) 179.44 0.000595 -0.57 178.87
310. D(C 11,C 10,C 9,H 54) 65.41 0.000717 -0.80 64.60
311. D(C 35,C 10,C 9,H 55) 154.06 0.003504 -3.22 150.83
312. D(C 35,C 10,C 9,C 8) 23.93 0.003257 -2.95 20.98
313. D(C 11,C 10,C 9,H 55) -50.43 0.000842 -0.85 -51.28
314. D(C 35,C 10,C 9,H 54) -90.11 0.003379 -3.18 -93.29
315. D(C 37,C 11,C 10,C 35) 24.34 0.002888 -2.47 21.87
316. D(C 37,C 11,C 10,C 9) -131.05 0.005520 -4.85 -135.90
317. D(C 12,C 11,C 10,C 35) -159.60 0.000502 -0.47 -160.07
318. D(C 12,C 11,C 10,C 9) 45.00 0.003133 -2.85 42.15
319. D(H 57,C 12,C 11,C 37) 146.03 -0.000562 0.44 146.46
320. D(H 57,C 12,C 11,C 10) -29.96 0.001863 -1.60 -31.56
321. D(H 56,C 12,C 11,C 37) -99.69 -0.000794 0.62 -99.07
322. D(H 56,C 12,C 11,C 10) 84.32 0.001631 -1.42 82.90
323. D(C 13,C 12,C 11,C 37) 21.41 -0.000588 0.48 21.89
324. D(C 13,C 12,C 11,C 10) -154.58 0.001837 -1.55 -156.13
325. D(H 59,C 13,C 12,H 56) -20.65 0.000944 -0.86 -21.51
326. D(H 58,C 13,C 12,H 57) -21.18 0.000835 -0.78 -21.95
327. D(H 58,C 13,C 12,H 56) -137.05 0.000922 -0.85 -137.89
328. D(H 58,C 13,C 12,C 11) 103.30 0.000665 -0.65 102.65
329. D(H 59,C 13,C 12,C 11) -140.30 0.000686 -0.66 -140.97
330. D(C 14,C 13,C 12,H 57) -143.68 0.000788 -0.73 -144.41
331. D(C 14,C 13,C 12,H 56) 100.45 0.000875 -0.80 99.65
332. D(H 59,C 13,C 12,H 57) 95.22 0.000857 -0.79 94.43
333. D(C 14,C 13,C 12,C 11) -19.20 0.000618 -0.60 -19.81
334. D(C 38,C 14,C 13,H 58) -114.65 -0.000309 0.40 -114.25
335. D(C 38,C 14,C 13,H 59) 130.72 -0.000261 0.37 131.09
336. D(C 15,C 14,C 13,H 58) 62.71 -0.000462 0.49 63.19
337. D(C 15,C 14,C 13,H 59) -51.92 -0.000414 0.46 -51.46
338. D(C 38,C 14,C 13,C 12) 8.96 -0.000331 0.39 9.35
339. D(C 15,C 14,C 13,C 12) -173.68 -0.000484 0.48 -173.20
340. D(H 60,C 15,C 14,C 38) 178.35 -0.000113 0.09 178.43
341. D(H 60,C 15,C 14,C 13) 0.91 0.000035 0.01 0.91
342. D(C 16,C 15,C 14,C 38) -2.13 -0.000030 0.04 -2.09
343. D(C 16,C 15,C 14,C 13) -179.57 0.000118 -0.04 -179.61
344. D(H 61,C 16,C 15,C 14) -177.70 0.000110 -0.12 -177.82
345. D(C 17,C 16,C 15,H 60) -178.06 0.000166 -0.11 -178.17
346. D(C 17,C 16,C 15,C 14) 2.42 0.000082 -0.06 2.36
347. D(H 61,C 16,C 15,H 60) 1.82 0.000194 -0.17 1.65
348. D(C 39,C 17,C 16,H 61) -178.90 -0.000007 0.01 -178.88
349. D(C 39,C 17,C 16,C 15) 0.99 0.000020 -0.04 0.94
350. D(C 18,C 17,C 16,H 61) 2.98 0.000131 -0.14 2.84
351. D(C 18,C 17,C 16,C 15) -177.14 0.000158 -0.20 -177.34
352. D(H 63,C 18,C 17,C 39) 133.34 0.000643 -0.60 132.74
353. D(H 62,C 18,C 17,C 39) -112.71 0.000618 -0.58 -113.29
354. D(H 62,C 18,C 17,C 16) 65.35 0.000477 -0.43 64.92
355. D(H 63,C 18,C 17,C 16) -48.60 0.000502 -0.45 -49.06
356. D(C 19,C 18,C 17,C 39) 8.70 0.000447 -0.44 8.26
357. D(C 19,C 18,C 17,C 16) -173.24 0.000305 -0.28 -173.53
358. D(H 65,C 19,C 18,H 63) 119.46 -0.000192 0.19 119.65
359. D(H 65,C 19,C 18,C 17) -116.80 0.000013 0.02 -116.78
360. D(H 64,C 19,C 18,H 63) 3.39 -0.000178 0.17 3.56
361. D(H 64,C 19,C 18,H 62) -112.66 -0.000145 0.14 -112.52
362. D(H 64,C 19,C 18,C 17) 127.13 0.000028 -0.00 127.12
363. D(C 20,C 19,C 18,H 63) -120.11 -0.000341 0.31 -119.80
364. D(H 65,C 19,C 18,H 62) 3.42 -0.000160 0.16 3.58
365. D(C 20,C 19,C 18,H 62) 123.84 -0.000309 0.28 124.13
366. D(C 20,C 19,C 18,C 17) 3.63 -0.000135 0.14 3.76
367. D(C 40,C 20,C 19,H 65) 108.26 -0.000390 0.36 108.62
368. D(C 40,C 20,C 19,H 64) -137.75 -0.000424 0.37 -137.38
369. D(C 40,C 20,C 19,C 18) -13.34 -0.000231 0.22 -13.12
370. D(C 21,C 20,C 19,H 65) -68.98 -0.000384 0.32 -68.66
371. D(C 21,C 20,C 19,H 64) 45.01 -0.000418 0.34 45.34
372. D(C 21,C 20,C 19,C 18) 169.42 -0.000225 0.18 169.60
373. D(C 22,C 21,C 20,C 19) 174.57 0.000258 -0.18 174.39
374. D(H 66,C 21,C 20,C 40) 179.99 0.000190 -0.19 179.79
375. D(H 66,C 21,C 20,C 19) -2.72 0.000178 -0.15 -2.87
376. D(C 22,C 21,C 20,C 40) -2.72 0.000269 -0.22 -2.94
377. D(C 42,C 22,C 21,H 66) 176.64 -0.000474 0.42 177.05
378. D(C 42,C 22,C 21,C 20) -0.70 -0.000553 0.44 -0.26
379. D(C 23,C 22,C 21,H 66) -0.49 -0.000604 0.52 0.03
380. D(C 23,C 22,C 21,C 20) -177.83 -0.000683 0.54 -177.28
381. D(H 67,C 23,C 22,C 42) -177.74 0.000268 -0.26 -178.00
382. D(H 67,C 23,C 22,C 21) -0.68 0.000400 -0.36 -1.04
383. D(C 24,C 23,C 22,C 42) -2.06 0.000454 -0.37 -2.42
384. D(C 24,C 23,C 22,C 21) 175.00 0.000586 -0.47 174.53
385. D(C 29,C 24,C 23,H 67) 177.55 -0.000532 0.46 178.01
386. D(C 29,C 24,C 23,C 22) 1.88 -0.000718 0.58 2.46
387. D(C 25,C 24,C 23,H 67) 0.56 -0.000789 0.69 1.25
388. D(C 25,C 24,C 23,C 22) -175.11 -0.000975 0.80 -174.30
389. D(H 68,C 25,C 24,C 29) 178.33 0.000451 -0.39 177.94
390. D(H 68,C 25,C 24,C 23) -4.68 0.000708 -0.62 -5.30
391. D(C 26,C 25,C 24,C 29) -6.02 0.000428 -0.36 -6.37
392. D(C 26,C 25,C 24,C 23) 170.97 0.000686 -0.59 170.39
393. D(H 69,C 26,C 25,H 68) -1.47 -0.000559 0.49 -0.98
394. D(H 69,C 26,C 25,C 24) -177.03 -0.000535 0.45 -176.58
395. D(C 27,C 26,C 25,H 68) 177.29 -0.000588 0.48 177.77
396. D(C 27,C 26,C 25,C 24) 1.72 -0.000564 0.45 2.18
397. D(C 28,C 27,C 26,H 69) -175.81 0.000118 -0.09 -175.90
398. D(C 28,C 27,C 26,C 25) 5.42 0.000147 -0.09 5.33
399. D(C 0,C 27,C 26,H 69) 14.22 0.000419 -0.40 13.82
400. D(C 0,C 27,C 26,C 25) -164.55 0.000448 -0.40 -164.95
401. D(C 28,C 27,C 0,H 43) 165.99 0.000064 -0.12 165.88
402. D(C 28,C 27,C 0,C 1) -21.24 -0.000149 0.09 -21.15
403. D(C 26,C 27,C 0,H 43) -23.90 -0.000221 0.19 -23.71
404. D(C 26,C 27,C 0,C 1) 148.86 -0.000435 0.39 149.26
405. D(C 33,C 28,C 27,C 26) 177.49 -0.000121 0.06 177.55
406. D(C 33,C 28,C 27,C 0) -11.79 -0.000359 0.29 -11.50
407. D(C 29,C 28,C 27,C 26) -8.44 0.000408 -0.37 -8.81
408. D(C 29,C 28,C 27,C 0) 162.28 0.000170 -0.14 162.14
409. D(C 30,C 29,C 28,C 33) 3.63 -0.000419 0.38 4.01
410. D(C 30,C 29,C 28,C 27) -170.14 -0.000976 0.82 -169.32
411. D(C 24,C 29,C 28,C 33) 177.89 0.000023 0.01 177.90
412. D(C 24,C 29,C 28,C 27) 4.12 -0.000533 0.46 4.57
413. D(C 30,C 29,C 24,C 25) 177.39 0.000559 -0.46 176.92
414. D(C 30,C 29,C 24,C 23) 0.25 0.000306 -0.24 0.01
415. D(C 28,C 29,C 24,C 25) 3.11 0.000119 -0.10 3.01
416. D(C 28,C 29,C 24,C 23) -174.03 -0.000135 0.13 -173.90
417. D(C 42,C 30,C 29,C 28) 171.89 0.000825 -0.69 171.20
418. D(C 42,C 30,C 29,C 24) -2.21 0.000372 -0.31 -2.53
419. D(C 31,C 30,C 29,C 28) -4.90 0.000104 -0.10 -5.00
420. D(C 31,C 30,C 29,C 24) -179.00 -0.000349 0.27 -178.73
421. D(C 34,C 31,C 30,C 42) 0.48 0.000354 -0.26 0.22
422. D(C 34,C 31,C 30,C 29) 177.26 0.001078 -0.86 176.40
423. D(C 32,C 31,C 30,C 42) 179.16 -0.000701 0.63 179.79
424. D(C 32,C 31,C 30,C 29) -4.06 0.000023 0.04 -4.02
425. D(C 33,C 32,C 31,C 34) -166.66 -0.000864 0.60 -166.06
426. D(C 33,C 32,C 31,C 30) 14.70 0.000230 -0.32 14.38
427. D(C 5,C 32,C 31,C 34) -17.61 -0.000357 0.43 -17.17
428. D(C 5,C 32,C 31,C 30) 163.76 0.000738 -0.49 163.27
429. D(C 33,C 32,C 5,C 6) -156.04 0.001220 -0.99 -157.03
430. D(C 33,C 32,C 5,C 4) 53.68 0.000912 -0.67 53.01
431. D(C 31,C 32,C 5,C 6) 53.87 0.000778 -0.75 53.12
432. D(C 31,C 32,C 5,C 4) -96.41 0.000470 -0.43 -96.84
433. D(H 70,C 33,C 32,C 5) 75.96 -0.001006 0.71 76.67
434. D(C 28,C 33,C 32,C 31) -15.28 -0.000540 0.57 -14.72
435. D(C 28,C 33,C 32,C 5) -160.56 -0.000961 0.77 -159.78
436. D(C 2,C 33,C 32,C 5) -40.42 -0.000476 0.32 -40.10
437. D(H 70,C 33,C 28,C 29) 128.89 0.000531 -0.43 128.46
438. D(H 70,C 33,C 28,C 27) -56.92 0.001064 -0.87 -57.80
439. D(C 32,C 33,C 28,C 29) 5.78 0.000595 -0.56 5.22
440. D(C 32,C 33,C 28,C 27) 179.96 0.001128 -1.00 178.96
441. D(C 2,C 33,C 28,C 29) -118.12 0.000111 -0.11 -118.24
442. D(C 2,C 33,C 28,C 27) 56.06 0.000644 -0.55 55.51
443. D(H 70,C 33,C 2,H 45) 163.36 -0.000327 0.31 163.67
444. D(H 70,C 33,C 2,C 3) -78.28 -0.000181 0.13 -78.14
445. D(H 70,C 33,C 2,C 1) 50.17 -0.000039 0.09 50.26
446. D(C 32,C 33,C 2,H 45) -77.79 -0.000644 0.54 -77.26
447. D(C 32,C 33,C 2,C 3) 40.57 -0.000498 0.36 40.93
448. D(C 2,C 33,C 32,C 31) 104.86 -0.000055 0.12 104.97
449. D(C 32,C 33,C 2,C 1) 169.02 -0.000356 0.31 169.33
450. D(C 28,C 33,C 2,H 45) 47.02 -0.000290 0.28 47.30
451. D(C 28,C 33,C 2,C 3) 165.39 -0.000145 0.10 165.49
452. D(H 70,C 33,C 32,C 31) -138.77 -0.000585 0.51 -138.27
453. D(C 28,C 33,C 2,C 1) -66.16 -0.000002 0.06 -66.11
454. D(C 36,C 34,C 31,C 32) -176.25 0.000721 -0.62 -176.87
455. D(C 36,C 34,C 31,C 30) 2.38 -0.000376 0.31 2.69
456. D(C 35,C 34,C 31,C 32) -7.58 -0.000188 0.14 -7.45
457. D(C 35,C 34,C 31,C 30) 171.05 -0.001285 1.07 172.12
458. D(C 10,C 35,C 34,C 31) -153.83 0.001513 -1.31 -155.13
459. D(C 6,C 35,C 34,C 36) 168.10 -0.000576 0.48 168.58
460. D(C 6,C 35,C 34,C 31) -0.71 0.000351 -0.30 -1.01
461. D(C 34,C 35,C 10,C 11) -29.05 -0.002211 1.90 -27.15
462. D(C 34,C 35,C 10,C 9) 128.08 -0.004504 3.97 132.05
463. D(C 6,C 35,C 10,C 11) -178.90 -0.000870 0.77 -178.13
464. D(C 6,C 35,C 10,C 9) -21.77 -0.003162 2.84 -18.93
465. D(C 34,C 35,C 6,C 7) -107.79 0.002295 -1.95 -109.74
466. D(C 34,C 35,C 6,C 5) 35.15 0.000180 -0.16 34.99
467. D(C 10,C 35,C 6,C 7) 44.47 0.001066 -0.86 43.61
468. D(C 10,C 35,C 34,C 36) 14.98 0.000586 -0.53 14.46
469. D(C 10,C 35,C 6,C 5) -172.59 -0.001050 0.93 -171.66
470. D(C 41,C 36,C 34,C 35) -173.46 0.001118 -0.95 -174.41
471. D(C 41,C 36,C 34,C 31) -4.48 0.000211 -0.21 -4.69
472. D(C 37,C 36,C 34,C 35) 4.12 0.000536 -0.44 3.69
473. D(C 37,C 36,C 34,C 31) 173.10 -0.000371 0.31 173.41
474. D(C 38,C 37,C 36,C 34) -178.97 0.000464 -0.43 -179.40
475. D(C 11,C 37,C 36,C 41) 168.99 -0.000478 0.43 169.43
476. D(C 11,C 37,C 36,C 34) -8.60 0.000099 -0.08 -8.68
477. D(C 38,C 37,C 11,C 12) -11.58 0.000192 -0.09 -11.68
478. D(C 38,C 37,C 11,C 10) 164.35 -0.002270 1.95 166.30
479. D(C 36,C 37,C 11,C 12) 178.15 0.000559 -0.45 177.71
480. D(C 38,C 37,C 36,C 41) -1.37 -0.000113 0.08 -1.29
481. D(C 36,C 37,C 11,C 10) -5.91 -0.001902 1.59 -4.32
482. D(C 39,C 38,C 37,C 36) -4.53 -0.000023 0.04 -4.49
483. D(C 39,C 38,C 37,C 11) -174.83 0.000362 -0.33 -175.16
484. D(C 14,C 38,C 37,C 36) 170.11 -0.000222 0.21 170.32
485. D(C 14,C 38,C 37,C 11) -0.20 0.000164 -0.15 -0.35
486. D(C 39,C 38,C 14,C 15) -1.49 -0.000120 0.09 -1.41
487. D(C 39,C 38,C 14,C 13) 175.81 -0.000276 0.17 175.98
488. D(C 37,C 38,C 14,C 15) -176.16 0.000081 -0.09 -176.25
489. D(C 37,C 38,C 14,C 13) 1.14 -0.000075 -0.01 1.14
490. D(C 40,C 39,C 38,C 14) -169.88 0.000266 -0.24 -170.12
491. D(C 17,C 39,C 38,C 37) 179.55 0.000025 -0.02 179.53
492. D(C 17,C 39,C 38,C 14) 4.84 0.000218 -0.19 4.64
493. D(C 40,C 39,C 17,C 18) -11.86 -0.000359 0.36 -11.50
494. D(C 40,C 39,C 17,C 16) 170.12 -0.000216 0.21 170.33
495. D(C 38,C 39,C 17,C 18) 173.43 -0.000311 0.32 173.75
496. D(C 40,C 39,C 38,C 37) 4.83 0.000074 -0.06 4.77
497. D(C 38,C 39,C 17,C 16) -4.59 -0.000168 0.17 -4.42
498. D(C 41,C 40,C 20,C 21) 3.88 0.000226 -0.18 3.69
499. D(C 41,C 40,C 20,C 19) -173.30 0.000232 -0.22 -173.51
500. D(C 39,C 40,C 20,C 21) -171.81 0.000338 -0.29 -172.10
501. D(C 39,C 40,C 20,C 19) 11.02 0.000344 -0.32 10.70
502. D(C 41,C 40,C 39,C 38) 0.85 0.000015 -0.03 0.82
503. D(C 41,C 40,C 39,C 17) -173.84 0.000065 -0.08 -173.92
504. D(C 20,C 40,C 39,C 38) 176.51 -0.000100 0.07 176.58
505. D(C 20,C 40,C 39,C 17) 1.82 -0.000050 0.03 1.85
506. D(C 42,C 41,C 40,C 39) 174.09 -0.000521 0.44 174.54
507. D(C 42,C 41,C 40,C 20) -1.60 -0.000411 0.34 -1.26
508. D(C 36,C 41,C 40,C 39) -6.81 -0.000153 0.16 -6.66
509. D(C 36,C 41,C 40,C 20) 177.49 -0.000043 0.06 177.55
510. D(C 42,C 41,C 36,C 37) -173.81 0.000571 -0.47 -174.28
511. D(C 42,C 41,C 36,C 34) 3.75 -0.000019 0.05 3.81
512. D(C 40,C 41,C 36,C 37) 7.09 0.000206 -0.18 6.91
513. D(C 40,C 41,C 36,C 34) -175.35 -0.000384 0.34 -175.00
514. D(C 30,C 42,C 41,C 36) -0.84 0.000006 -0.02 -0.85
515. D(C 22,C 42,C 41,C 40) -1.79 0.000118 -0.11 -1.91
516. D(C 22,C 42,C 41,C 36) 179.11 -0.000247 0.17 179.27
517. D(C 41,C 42,C 30,C 31) -1.23 -0.000174 0.12 -1.11
518. D(C 41,C 42,C 30,C 29) -178.01 -0.000892 0.71 -177.30
519. D(C 22,C 42,C 30,C 31) 178.82 0.000078 -0.06 178.76
520. D(C 22,C 42,C 30,C 29) 2.04 -0.000640 0.53 2.57
521. D(C 41,C 42,C 22,C 23) -179.90 0.000490 -0.38 -180.28
522. D(C 41,C 42,C 22,C 21) 2.94 0.000354 -0.27 2.67
523. D(C 30,C 42,C 22,C 23) 0.04 0.000242 -0.20 -0.15
524. D(C 30,C 42,C 41,C 40) 178.26 0.000371 -0.30 177.96
525. D(C 30,C 42,C 22,C 21) -177.12 0.000106 -0.09 -177.20
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 18 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.922736 -2.511298 4.289082
C 5.811165 -1.409563 3.537216
C 7.051613 -0.620719 3.182367
C 7.004250 0.355955 2.006265
C 8.412768 0.978881 1.847689
C 9.261426 -0.133160 1.290939
C 10.379480 -0.051607 0.457906
C 10.722017 -1.050166 -0.622820
C 11.570515 -0.181612 -1.570698
C 12.911500 0.147255 -0.924873
C 12.780187 0.666893 0.489138
C 13.884747 1.009649 1.281578
C 15.016229 1.769771 0.649046
C 16.378381 1.634310 1.325554
C 16.339704 1.165314 2.751447
C 17.530694 1.163746 3.453300
C 17.577235 0.738284 4.767951
C 16.441888 0.259270 5.394471
C 16.563501 -0.125055 6.841258
C 15.337958 -0.794094 7.468541
C 14.184154 -1.070658 6.546089
C 13.172064 -1.854236 7.015991
C 11.987825 -2.082432 6.277654
C 10.942214 -2.840141 6.798381
C 9.731356 -2.971348 6.118320
C 8.604156 -3.634444 6.666512
C 7.379154 -3.581358 6.064591
C 7.217842 -2.893716 4.844037
C 8.341538 -2.378620 4.225249
C 9.599845 -2.352999 4.842275
C 10.676401 -1.621240 4.277466
C 10.517213 -0.979528 2.999202
C 9.340027 -1.159845 2.305836
C 8.116803 -1.713044 2.913020
C 11.624440 -0.160334 2.475714
C 11.592398 0.359227 1.154199
C 12.823181 -0.066927 3.196723
C 13.934088 0.607864 2.620313
C 15.172179 0.690331 3.361697
C 15.237252 0.186605 4.682330
C 14.101524 -0.498883 5.247807
C 12.943948 -0.681208 4.487897
C 11.863606 -1.458617 5.001527
H 5.049959 -3.070152 4.595110
H 4.847150 -0.995092 3.282843
H 7.318421 -0.043061 4.082014
H 6.270364 1.147915 2.167399
H 6.723894 -0.195352 1.105694
H 8.759170 1.230364 2.859463
H 8.417298 1.902000 1.271120
H 9.815891 -1.381380 -1.133950
H 11.266692 -1.934597 -0.279834
H 11.741283 -0.670534 -2.532143
H 11.008984 0.737936 -1.752552
H 13.430070 -0.809217 -0.770078
H 13.532700 0.746545 -1.590119
H 14.717247 2.825032 0.663656
H 15.102476 1.488101 -0.400177
H 17.014179 0.945244 0.759548
H 16.880774 2.605780 1.306708
H 18.432984 1.508104 2.967428
H 18.509889 0.776756 5.313153
H 16.785719 0.794968 7.392378
H 17.440728 -0.768118 6.953437
H 15.628873 -1.734952 7.942553
H 14.953708 -0.152725 8.268874
H 13.245029 -2.288046 8.004366
H 11.048254 -3.275830 7.782177
H 8.720049 -4.130706 7.619714
H 6.520243 -4.047275 6.526709
H 7.645458 -2.417722 2.209720
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.192349 -4.745666 8.105190
1 C 6.0000 0 12.011 10.981511 -2.663689 6.684369
2 C 6.0000 0 12.011 13.325618 -1.172989 6.013802
3 C 6.0000 0 12.011 13.236113 0.672658 3.791291
4 C 6.0000 0 12.011 15.897827 1.849817 3.491626
5 C 6.0000 0 12.011 17.501558 -0.251637 2.439521
6 C 6.0000 0 12.011 19.614375 -0.097523 0.865316
7 C 6.0000 0 12.011 20.261676 -1.984525 -1.176959
8 C 6.0000 0 12.011 21.865105 -0.343196 -2.968189
9 C 6.0000 0 12.011 24.399199 0.278272 -1.747756
10 C 6.0000 0 12.011 24.151054 1.260246 0.924337
11 C 6.0000 0 12.011 26.238369 1.907960 2.421832
12 C 6.0000 0 12.011 28.376561 3.344382 1.226520
13 C 6.0000 0 12.011 30.950654 3.088398 2.504934
14 C 6.0000 0 12.011 30.877566 2.202124 5.199482
15 C 6.0000 0 12.011 33.128211 2.199162 6.525791
16 C 6.0000 0 12.011 33.216161 1.395155 9.010122
17 C 6.0000 0 12.011 31.070666 0.489949 10.194072
18 C 6.0000 0 12.011 31.300480 -0.236321 12.928104
19 C 6.0000 0 12.011 28.984541 -1.500619 14.113498
20 C 6.0000 0 12.011 26.804167 -2.023250 12.370316
21 C 6.0000 0 12.011 24.891593 -3.503998 13.258302
22 C 6.0000 0 12.011 22.653706 -3.935226 11.863047
23 C 6.0000 0 12.011 20.677787 -5.367089 12.847079
24 C 6.0000 0 12.011 18.389598 -5.615034 11.561949
25 C 6.0000 0 12.011 16.259498 -6.868104 12.597882
26 C 6.0000 0 12.011 13.944580 -6.767786 11.460416
27 C 6.0000 0 12.011 13.639745 -5.468331 9.153904
28 C 6.0000 0 12.011 15.763223 -4.494941 7.984564
29 C 6.0000 0 12.011 18.141079 -4.446524 9.150574
30 C 6.0000 0 12.011 20.175473 -3.063700 8.083240
31 C 6.0000 0 12.011 19.874652 -1.851039 5.667670
32 C 6.0000 0 12.011 17.650094 -2.191789 4.357399
33 C 6.0000 0 12.011 15.338534 -3.237183 5.504809
34 C 6.0000 0 12.011 21.967009 -0.302987 4.678421
35 C 6.0000 0 12.011 21.906458 0.678840 2.181120
36 C 6.0000 0 12.011 24.232300 -0.126473 6.040931
37 C 6.0000 0 12.011 26.331609 1.148697 4.951674
38 C 6.0000 0 12.011 28.671264 1.304536 6.352687
39 C 6.0000 0 12.011 28.794233 0.352633 8.848321
40 C 6.0000 0 12.011 26.648018 -0.942753 9.916918
41 C 6.0000 0 12.011 24.460517 -1.287296 8.480897
42 C 6.0000 0 12.011 22.418966 -2.756386 9.451516
43 H 1.0000 0 1.008 9.543039 -5.801747 8.683500
44 H 1.0000 0 1.008 9.159786 -1.880451 6.203675
45 H 1.0000 0 1.008 13.829811 -0.081373 7.713889
46 H 1.0000 0 1.008 11.849272 2.169245 4.095791
47 H 1.0000 0 1.008 12.706319 -0.369161 2.089460
48 H 1.0000 0 1.008 16.552432 2.325051 5.403602
49 H 1.0000 0 1.008 15.906387 3.594259 2.402070
50 H 1.0000 0 1.008 18.549346 -2.610430 -2.142856
51 H 1.0000 0 1.008 21.290963 -3.655858 -0.528810
52 H 1.0000 0 1.008 22.187809 -1.267126 -4.785057
53 H 1.0000 0 1.008 20.803965 1.394497 -3.311844
54 H 1.0000 0 1.008 25.379155 -1.529198 -1.455236
55 H 1.0000 0 1.008 25.573096 1.410765 -3.004889
56 H 1.0000 0 1.008 27.811566 5.338536 1.254128
57 H 1.0000 0 1.008 28.539544 2.812104 -0.756225
58 H 1.0000 0 1.008 32.152140 1.786251 1.435337
59 H 1.0000 0 1.008 31.900039 4.924210 2.469321
60 H 1.0000 0 1.008 34.833291 2.849903 5.607625
61 H 1.0000 0 1.008 34.978621 1.467856 10.040404
62 H 1.0000 0 1.008 31.720412 1.502271 13.969570
63 H 1.0000 0 1.008 32.958200 -1.451532 13.140091
64 H 1.0000 0 1.008 29.534290 -3.278585 15.009249
65 H 1.0000 0 1.008 28.258412 -0.288609 15.625906
66 H 1.0000 0 1.008 25.029477 -4.323781 15.126060
67 H 1.0000 0 1.008 20.878175 -6.190421 14.706183
68 H 1.0000 0 1.008 16.478504 -7.805903 14.399172
69 H 1.0000 0 1.008 12.321474 -7.648241 12.333693
70 H 1.0000 0 1.008 14.447823 -4.568833 4.175766
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:22.974
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.47978338859914
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2762168 -0.108276E+03 0.177E-01 0.20 0.0 T
2 -108.2495198 0.266970E-01 0.674E-01 0.28 1.0 T
3 -108.2768108 -0.272910E-01 0.955E-02 0.22 1.0 T
4 -108.2756476 0.116317E-02 0.107E-01 0.19 1.0 T
5 -108.2770104 -0.136274E-02 0.306E-02 0.21 1.0 T
6 -108.2771019 -0.915331E-04 0.129E-02 0.21 1.0 T
7 -108.2771125 -0.105918E-04 0.393E-03 0.21 3.0 T
8 -108.2771127 -0.203011E-06 0.166E-03 0.21 7.2 T
9 -108.2771129 -0.232343E-06 0.459E-04 0.21 25.9 T
10 -108.2771130 -0.135550E-07 0.242E-04 0.21 49.0 T
*** convergence criteria satisfied after 10 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6546922 -17.8151
... ... ... ...
94 2.0000 -0.3849812 -10.4759
95 2.0000 -0.3817883 -10.3890
96 2.0000 -0.3684862 -10.0270
97 2.0000 -0.3625225 -9.8647
98 2.0000 -0.3601035 -9.7989
99 2.0000 -0.3342335 -9.0950
100 1.9676 -0.3026570 -8.2357 (HOMO)
101 0.0324 -0.2948553 -8.0234 (LUMO)
102 -0.2711947 -7.3796
103 -0.2463560 -6.7037
104 -0.2345045 -6.3812
105 -0.2321026 -6.3158
... ... ...
200 0.7469099 20.3245
-------------------------------------------------------------
HL-Gap 0.0078017 Eh 0.2123 eV
Fermi-level -0.2987562 Eh -8.1296 eV
SCC (total) 0 d, 0 h, 0 min, 0.187 sec
SCC setup ... 0 min, 0.001 sec ( 0.330%)
Dispersion ... 0 min, 0.002 sec ( 0.855%)
classical contributions ... 0 min, 0.000 sec ( 0.187%)
integral evaluation ... 0 min, 0.021 sec ( 11.170%)
iterations ... 0 min, 0.089 sec ( 47.501%)
molecular gradient ... 0 min, 0.074 sec ( 39.504%)
printout ... 0 min, 0.001 sec ( 0.444%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.378508471119 Eh ::
:: gradient norm 0.025936500561 Eh/a0 ::
:: HOMO-LUMO gap 0.212294990717 eV ::
::.................................................::
:: SCC energy -108.277112956305 Eh ::
:: -> isotropic ES 0.006043817549 Eh ::
:: -> anisotropic ES 0.012143158142 Eh ::
:: -> anisotropic XC 0.047739168036 Eh ::
:: -> dispersion -0.113918843791 Eh ::
:: repulsion energy 1.897978179751 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000001 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.378508471119 Eh |
| GRADIENT NORM 0.025936500561 Eh/α |
| HOMO-LUMO GAP 0.212294990717 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:23.190
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.215 sec
* cpu-time: 0 d, 0 h, 0 min, 0.195 sec
* ratio c/w: 0.907 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.187 sec
* cpu-time: 0 d, 0 h, 0 min, 0.168 sec
* ratio c/w: 0.894 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.378508471120
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.378508471 Eh
Current gradient norm .... 0.025936501 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 .... 0.790540606
Lowest eigenvalues of augmented Hessian:
-0.012755268 0.007881616 0.009718398 0.012008015 0.012456432
Length of the computed step .... 0.774671943
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.012755
iter: 1 x= -0.021724 g= 56.877046 f(x)= 0.510117
iter: 2 x= -0.032220 g= 19.616977 f(x)= 0.205892
iter: 3 x= -0.041344 g= 7.997970 f(x)= 0.072977
iter: 4 x= -0.045666 g= 4.358144 f(x)= 0.018835
iter: 5 x= -0.046312 g= 3.396037 f(x)= 0.002194
iter: 6 x= -0.046324 g= 3.277388 f(x)= 0.000039
iter: 7 x= -0.046324 g= 3.275275 f(x)= 0.000000
iter: 8 x= -0.046324 g= 3.275274 f(x)= 0.000000
The output lambda is .... -0.046324 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0521363359 RMS(Int)= 0.4735292144
Iter 1: RMS(Cart)= 0.0015318660 RMS(Int)= 0.0006019060
Iter 2: RMS(Cart)= 0.0000888917 RMS(Int)= 0.0000371824
Iter 3: RMS(Cart)= 0.0000065416 RMS(Int)= 0.0000031030
Iter 4: RMS(Cart)= 0.0000004793 RMS(Int)= 0.0000002435
Iter 5: RMS(Cart)= 0.0000000370 RMS(Int)= 0.0000000192
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0053829355 0.0000050000 NO
RMS gradient 0.0007266879 0.0001000000 NO
MAX gradient 0.0044667624 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0814505850 0.0040000000 NO
........................................................
Max(Bonds) 0.0026 Max(Angles) 1.39
Max(Dihed) 4.67 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) 1.3385 0.000143 -0.0006 1.3379
2. B(C 2,C 1) 1.5123 0.000195 -0.0010 1.5112
3. B(C 3,C 2) 1.5295 0.000177 -0.0014 1.5281
4. B(C 4,C 3) 1.5483 0.000512 -0.0024 1.5459
5. B(C 5,C 4) 1.5056 -0.000190 0.0023 1.5079
6. B(C 6,C 5) 1.3967 -0.000863 0.0025 1.3992
7. B(C 7,C 6) 1.5108 0.000178 -0.0025 1.5082
8. B(C 8,C 7) 1.5404 -0.000080 0.0004 1.5407
9. B(C 9,C 8) 1.5243 -0.000105 0.0009 1.5252
10. B(C 10,C 9) 1.5122 0.000149 0.0005 1.5127
11. B(C 11,C 10) 1.4020 -0.000184 -0.0010 1.4010
12. B(C 12,C 11) 1.5027 0.000002 -0.0000 1.5027
13. B(C 13,C 12) 1.5269 0.000018 -0.0003 1.5266
14. B(C 14,C 13) 1.5015 0.000016 -0.0003 1.5013
15. B(C 15,C 14) 1.3824 -0.000041 0.0002 1.3826
16. B(C 16,C 15) 1.3826 0.000061 -0.0003 1.3822
17. B(C 17,C 16) 1.3824 -0.000033 0.0003 1.3827
18. B(C 18,C 17) 1.5019 0.000007 0.0000 1.5019
19. B(C 19,C 18) 1.5307 0.000006 -0.0001 1.5306
20. B(C 20,C 19) 1.5029 0.000002 0.0000 1.5029
21. B(C 21,C 20) 1.3635 -0.000044 0.0002 1.3637
22. B(C 22,C 21) 1.4141 0.000074 -0.0004 1.4136
23. B(C 23,C 22) 1.3923 0.000011 0.0000 1.3923
24. B(C 24,C 23) 1.3949 0.000040 -0.0003 1.3946
25. B(C 25,C 24) 1.4180 0.000069 -0.0003 1.4177
26. B(C 26,C 25) 1.3659 0.000023 -0.0003 1.3656
27. B(C 27,C 26) 1.4102 0.000167 -0.0004 1.4098
28. B(C 27,C 0) 1.4600 0.000048 -0.0006 1.4594
29. B(C 28,C 27) 1.3824 -0.000263 0.0009 1.3832
30. B(C 29,C 28) 1.4017 0.000113 -0.0001 1.4016
31. B(C 29,C 24) 1.4241 0.000054 0.0001 1.4242
32. B(C 30,C 29) 1.4190 -0.000190 0.0009 1.4198
33. B(C 31,C 30) 1.4391 0.000478 -0.0012 1.4379
34. B(C 32,C 31) 1.3781 -0.000362 0.0024 1.3804
35. B(C 32,C 5) 1.4458 0.000179 -0.0023 1.4435
36. B(C 33,C 32) 1.4734 -0.000582 0.0021 1.4755
37. B(C 33,C 28) 1.4884 -0.000224 0.0017 1.4901
38. B(C 33,C 2) 1.5493 0.000145 -0.0014 1.5479
39. B(C 34,C 31) 1.4735 0.000255 0.0001 1.4736
40. B(C 35,C 34) 1.4203 -0.000267 0.0000 1.4204
41. B(C 35,C 10) 1.3956 0.000025 -0.0020 1.3936
42. B(C 35,C 6) 1.4577 0.000345 -0.0026 1.4551
43. B(C 36,C 34) 1.4020 -0.000034 -0.0006 1.4014
44. B(C 37,C 36) 1.4219 -0.000104 0.0004 1.4222
45. B(C 37,C 11) 1.3986 0.000183 -0.0003 1.3983
46. B(C 38,C 37) 1.4454 -0.000112 0.0005 1.4460
47. B(C 38,C 14) 1.4004 0.000016 -0.0002 1.4002
48. B(C 39,C 38) 1.4149 0.000045 -0.0002 1.4147
49. B(C 39,C 17) 1.4013 0.000039 -0.0002 1.4011
50. B(C 40,C 39) 1.4421 -0.000002 0.0003 1.4424
51. B(C 40,C 20) 1.4210 0.000196 -0.0007 1.4203
52. B(C 41,C 40) 1.3967 -0.000142 0.0005 1.3971
53. B(C 41,C 36) 1.4349 0.000052 0.0001 1.4351
54. B(C 42,C 41) 1.4266 0.000160 -0.0005 1.4262
55. B(C 42,C 30) 1.4001 -0.000184 0.0012 1.4012
56. B(C 42,C 22) 1.4259 0.000086 -0.0002 1.4256
57. B(H 43,C 0) 1.0806 -0.000000 -0.0001 1.0805
58. B(H 44,C 1) 1.0797 0.000014 -0.0001 1.0796
59. B(H 45,C 2) 1.1019 -0.000056 0.0002 1.1022
60. B(H 46,C 3) 1.0917 -0.000014 0.0001 1.0918
61. B(H 47,C 3) 1.0925 -0.000022 0.0001 1.0926
62. B(H 48,C 4) 1.0986 0.000075 -0.0009 1.0977
63. B(H 49,C 4) 1.0884 -0.000097 0.0004 1.0888
64. B(H 50,C 7) 1.0918 0.000032 -0.0002 1.0916
65. B(H 51,C 7) 1.0939 0.000040 -0.0003 1.0936
66. B(H 52,C 8) 1.0921 0.000008 0.0000 1.0921
67. B(H 53,C 8) 1.0927 -0.000029 0.0002 1.0929
68. B(H 54,C 9) 1.0990 0.000017 0.0001 1.0991
69. B(H 55,C 9) 1.0898 -0.000046 0.0001 1.0899
70. B(H 56,C 12) 1.0969 0.000016 0.0000 1.0969
71. B(H 57,C 12) 1.0898 -0.000039 -0.0001 1.0897
72. B(H 58,C 13) 1.0952 -0.000029 0.0001 1.0953
73. B(H 59,C 13) 1.0939 0.000022 -0.0000 1.0938
74. B(H 60,C 15) 1.0811 0.000006 -0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000000 0.0000 1.0810
76. B(H 62,C 18) 1.0952 0.000014 -0.0001 1.0951
77. B(H 63,C 18) 1.0935 -0.000016 0.0001 1.0935
78. B(H 64,C 19) 1.0929 -0.000006 0.0001 1.0930
79. B(H 65,C 19) 1.0952 0.000005 -0.0001 1.0952
80. B(H 66,C 21) 1.0819 0.000008 -0.0000 1.0818
81. B(H 67,C 23) 1.0812 0.000014 -0.0000 1.0811
82. B(H 68,C 25) 1.0809 0.000006 -0.0000 1.0808
83. B(H 69,C 26) 1.0809 -0.000005 -0.0000 1.0809
84. B(H 70,C 33) 1.1015 0.000002 -0.0002 1.1013
85. A(C 1,C 0,C 27) 120.20 -0.000007 -0.10 120.10
86. A(C 27,C 0,H 43) 118.25 0.000024 0.01 118.27
87. A(C 1,C 0,H 43) 121.16 -0.000041 0.11 121.27
88. A(C 0,C 1,C 2) 119.52 0.000123 -0.12 119.41
89. A(C 0,C 1,H 44) 121.52 -0.000142 0.15 121.67
90. A(C 2,C 1,H 44) 118.48 -0.000044 0.04 118.52
91. A(C 33,C 2,H 45) 110.19 0.000692 -0.65 109.53
92. A(C 3,C 2,C 33) 109.74 -0.000337 0.32 110.06
93. A(C 1,C 2,H 45) 106.29 -0.000292 0.27 106.56
94. A(C 1,C 2,C 33) 103.71 -0.000370 0.38 104.09
95. A(C 1,C 2,C 3) 119.22 0.000465 -0.41 118.81
96. A(C 3,C 2,H 45) 107.49 -0.000090 0.02 107.51
97. A(C 2,C 3,C 4) 107.91 -0.000081 0.15 108.06
98. A(C 4,C 3,H 46) 109.56 -0.000417 0.35 109.91
99. A(C 2,C 3,H 47) 108.64 -0.000193 0.23 108.86
100. A(C 4,C 3,H 47) 110.61 0.000444 -0.42 110.20
101. A(C 2,C 3,H 46) 111.75 0.000233 -0.28 111.47
102. A(H 46,C 3,H 47) 108.38 0.000027 -0.03 108.34
103. A(C 3,C 4,H 48) 106.54 -0.000660 0.69 107.22
104. A(C 3,C 4,H 49) 113.53 0.000387 -0.57 112.96
105. A(C 5,C 4,H 48) 109.38 -0.000631 0.71 110.09
106. A(C 3,C 4,C 5) 104.68 -0.000135 0.05 104.73
107. A(H 48,C 4,H 49) 107.00 -0.000600 0.59 107.59
108. A(C 5,C 4,H 49) 115.35 0.001460 -1.39 113.96
109. A(C 4,C 5,C 6) 128.95 0.000880 -1.13 127.82
110. A(C 4,C 5,C 32) 107.19 -0.000981 0.84 108.03
111. A(C 6,C 5,C 32) 114.62 0.000097 0.31 114.93
112. A(C 7,C 6,C 35) 109.84 -0.000206 0.31 110.14
113. A(C 5,C 6,C 35) 113.43 -0.000161 0.22 113.65
114. A(C 5,C 6,C 7) 124.72 -0.000919 0.90 125.62
115. A(C 6,C 7,H 51) 115.02 0.000010 0.01 115.04
116. A(C 8,C 7,H 50) 109.89 -0.000014 0.09 109.98
117. A(C 6,C 7,H 50) 110.32 -0.000127 0.15 110.47
118. A(C 6,C 7,C 8) 101.09 0.000305 -0.40 100.69
119. A(H 50,C 7,H 51) 108.35 -0.000204 0.15 108.50
120. A(C 8,C 7,H 51) 112.00 0.000058 -0.06 111.94
121. A(C 7,C 8,C 9) 110.21 -0.000228 0.24 110.45
122. A(C 9,C 8,H 52) 109.39 0.000039 -0.07 109.32
123. A(C 7,C 8,H 52) 112.05 -0.000072 0.07 112.12
124. A(C 9,C 8,H 53) 109.94 0.000140 -0.10 109.84
125. A(H 52,C 8,H 53) 108.10 0.000066 -0.09 108.01
126. A(C 7,C 8,H 53) 107.09 0.000066 -0.06 107.03
127. A(C 8,C 9,H 55) 111.19 0.000168 -0.35 110.84
128. A(C 10,C 9,H 55) 115.55 0.000142 -0.15 115.40
129. A(C 8,C 9,C 10) 113.20 -0.000078 0.21 113.41
130. A(C 10,C 9,H 54) 102.03 -0.000282 0.26 102.28
131. A(C 8,C 9,H 54) 106.68 0.000027 0.07 106.75
132. A(H 54,C 9,H 55) 107.20 -0.000026 0.00 107.20
133. A(C 11,C 10,C 35) 117.07 -0.000426 0.48 117.55
134. A(C 9,C 10,C 35) 116.34 -0.000415 0.40 116.75
135. A(C 9,C 10,C 11) 122.97 0.000169 -0.09 122.88
136. A(C 10,C 11,C 37) 119.91 -0.000093 0.04 119.95
137. A(C 12,C 11,C 37) 121.44 -0.000027 -0.03 121.42
138. A(C 10,C 11,C 12) 118.62 0.000066 0.01 118.62
139. A(H 56,C 12,H 57) 106.44 -0.000119 0.12 106.56
140. A(C 13,C 12,H 57) 109.45 0.000088 -0.14 109.31
141. A(C 11,C 12,C 13) 116.13 0.000100 -0.07 116.06
142. A(C 11,C 12,H 57) 109.52 -0.000148 0.15 109.67
143. A(C 13,C 12,H 56) 108.82 0.000019 0.02 108.84
144. A(C 11,C 12,H 56) 106.01 0.000040 -0.07 105.94
145. A(C 12,C 13,C 14) 115.18 0.000018 -0.03 115.15
146. A(H 58,C 13,H 59) 106.45 -0.000008 0.00 106.46
147. A(C 12,C 13,H 59) 108.86 0.000075 -0.04 108.83
148. A(C 14,C 13,H 59) 107.79 -0.000157 0.12 107.91
149. A(C 14,C 13,H 58) 108.01 0.000098 -0.06 107.95
150. A(C 12,C 13,H 58) 110.17 -0.000032 0.01 110.17
151. A(C 13,C 14,C 15) 117.41 -0.000021 -0.01 117.40
152. A(C 15,C 14,C 38) 119.78 -0.000003 0.02 119.80
153. A(C 13,C 14,C 38) 122.77 0.000022 -0.02 122.74
154. A(C 14,C 15,C 16) 120.80 0.000017 -0.02 120.78
155. A(C 16,C 15,H 60) 119.82 -0.000025 0.02 119.84
156. A(C 14,C 15,H 60) 119.37 0.000008 -0.00 119.37
157. A(C 15,C 16,H 61) 119.85 -0.000021 0.01 119.86
158. A(C 17,C 16,H 61) 119.49 0.000034 -0.01 119.48
159. A(C 15,C 16,C 17) 120.66 -0.000013 -0.00 120.66
160. A(C 18,C 17,C 39) 123.09 -0.000068 0.06 123.15
161. A(C 16,C 17,C 39) 119.58 0.000009 0.01 119.59
162. A(C 16,C 17,C 18) 117.31 0.000055 -0.06 117.24
163. A(C 19,C 18,H 62) 108.87 -0.000078 0.08 108.94
164. A(C 19,C 18,H 63) 110.07 0.000066 -0.07 110.01
165. A(H 62,C 18,H 63) 106.24 -0.000007 0.01 106.25
166. A(C 17,C 18,H 63) 108.32 0.000084 -0.08 108.24
167. A(C 17,C 18,H 62) 106.63 -0.000092 0.08 106.71
168. A(C 17,C 18,C 19) 116.22 0.000021 -0.01 116.21
169. A(C 20,C 19,H 65) 106.67 -0.000071 0.05 106.72
170. A(C 20,C 19,H 64) 108.19 0.000031 -0.04 108.14
171. A(C 18,C 19,C 20) 116.33 0.000043 -0.01 116.32
172. A(C 18,C 19,H 64) 109.93 0.000074 -0.08 109.86
173. A(H 64,C 19,H 65) 106.29 -0.000001 0.01 106.30
174. A(C 18,C 19,H 65) 108.93 -0.000083 0.07 109.00
175. A(C 19,C 20,C 21) 117.65 0.000051 -0.03 117.62
176. A(C 21,C 20,C 40) 120.19 0.000056 -0.06 120.14
177. A(C 19,C 20,C 40) 122.10 -0.000110 0.09 122.19
178. A(C 20,C 21,C 22) 122.30 0.000014 0.00 122.31
179. A(C 22,C 21,H 66) 117.96 -0.000024 -0.00 117.96
180. A(C 20,C 21,H 66) 119.69 0.000010 -0.01 119.68
181. A(C 21,C 22,C 23) 121.43 0.000152 -0.09 121.34
182. A(C 23,C 22,C 42) 120.49 -0.000052 0.01 120.50
183. A(C 21,C 22,C 42) 118.01 -0.000097 0.08 118.09
184. A(C 22,C 23,C 24) 121.38 0.000069 -0.02 121.36
185. A(C 24,C 23,H 67) 119.40 -0.000036 -0.00 119.39
186. A(C 22,C 23,H 67) 119.08 -0.000027 0.01 119.09
187. A(C 23,C 24,C 29) 118.44 -0.000111 0.06 118.49
188. A(C 23,C 24,C 25) 123.06 0.000223 -0.15 122.91
189. A(C 25,C 24,C 29) 118.43 -0.000103 0.08 118.51
190. A(C 24,C 25,C 26) 121.63 0.000106 -0.09 121.54
191. A(C 26,C 25,H 68) 120.17 -0.000047 0.05 120.23
192. A(C 24,C 25,H 68) 118.06 -0.000062 0.04 118.10
193. A(C 25,C 26,C 27) 120.20 -0.000039 0.01 120.20
194. A(C 27,C 26,H 69) 119.30 -0.000002 -0.04 119.26
195. A(C 25,C 26,H 69) 120.50 0.000041 0.03 120.53
196. A(C 26,C 27,C 28) 118.43 -0.000053 0.09 118.53
197. A(C 0,C 27,C 28) 116.96 -0.000157 0.21 117.17
198. A(C 0,C 27,C 26) 123.93 0.000167 -0.26 123.67
199. A(C 29,C 28,C 33) 121.03 -0.000126 0.04 121.07
200. A(C 27,C 28,C 33) 116.01 0.000001 0.08 116.09
201. A(C 27,C 28,C 29) 122.65 0.000162 -0.16 122.49
202. A(C 28,C 29,C 30) 121.02 0.000017 0.00 121.02
203. A(C 24,C 29,C 30) 120.70 0.000035 -0.04 120.66
204. A(C 24,C 29,C 28) 118.00 -0.000023 0.01 118.01
205. A(C 31,C 30,C 42) 120.09 -0.000010 -0.01 120.08
206. A(C 29,C 30,C 42) 119.83 0.000124 -0.05 119.77
207. A(C 29,C 30,C 31) 119.97 -0.000082 0.03 120.00
208. A(C 32,C 31,C 34) 122.41 0.000152 0.03 122.43
209. A(C 30,C 31,C 34) 118.71 0.000018 -0.12 118.59
210. A(C 30,C 31,C 32) 118.88 -0.000176 0.11 118.99
211. A(C 31,C 32,C 33) 123.43 0.000170 -0.09 123.35
212. A(C 5,C 32,C 33) 120.71 0.000490 -0.17 120.55
213. A(C 5,C 32,C 31) 107.86 -0.000553 0.25 108.11
214. A(C 28,C 33,C 32) 113.94 0.000121 0.02 113.96
215. A(C 2,C 33,C 32) 112.19 0.000085 -0.18 112.01
216. A(C 2,C 33,C 28) 105.41 0.000091 -0.16 105.26
217. A(C 32,C 33,H 70) 109.41 -0.000057 0.02 109.43
218. A(C 28,C 33,H 70) 109.96 0.000108 -0.09 109.88
219. A(C 2,C 33,H 70) 105.54 -0.000379 0.38 105.92
220. A(C 35,C 34,C 36) 118.26 0.000060 -0.07 118.18
221. A(C 31,C 34,C 36) 119.79 -0.000139 0.18 119.97
222. A(C 31,C 34,C 35) 121.13 -0.000025 -0.02 121.11
223. A(C 10,C 35,C 34) 120.32 -0.000117 0.25 120.57
224. A(C 6,C 35,C 34) 111.11 -0.000218 0.10 111.20
225. A(C 6,C 35,C 10) 122.87 -0.000033 0.04 122.91
226. A(C 37,C 36,C 41) 120.14 0.000008 0.01 120.15
227. A(C 34,C 36,C 41) 120.41 0.000106 -0.09 120.32
228. A(C 34,C 36,C 37) 119.42 -0.000126 0.09 119.51
229. A(C 36,C 37,C 38) 119.23 0.000052 -0.02 119.21
230. A(C 11,C 37,C 38) 120.32 -0.000000 -0.01 120.31
231. A(C 11,C 37,C 36) 119.79 -0.000092 0.09 119.88
232. A(C 37,C 38,C 39) 119.85 -0.000054 0.04 119.89
233. A(C 14,C 38,C 39) 119.28 -0.000002 -0.01 119.28
234. A(C 14,C 38,C 37) 120.66 0.000046 -0.02 120.64
235. A(C 38,C 39,C 40) 119.93 -0.000003 -0.02 119.91
236. A(C 17,C 39,C 40) 120.16 0.000021 0.02 120.18
237. A(C 17,C 39,C 38) 119.70 -0.000020 0.00 119.70
238. A(C 39,C 40,C 41) 120.10 0.000029 0.02 120.11
239. A(C 20,C 40,C 41) 119.52 -0.000031 0.02 119.55
240. A(C 20,C 40,C 39) 120.25 -0.000002 -0.03 120.21
241. A(C 40,C 41,C 42) 120.19 -0.000028 0.05 120.24
242. A(C 36,C 41,C 42) 119.57 0.000079 -0.06 119.51
243. A(C 36,C 41,C 40) 120.23 -0.000046 -0.00 120.23
244. A(C 30,C 42,C 41) 121.28 -0.000043 0.08 121.36
245. A(C 22,C 42,C 41) 119.65 0.000078 -0.10 119.55
246. A(C 22,C 42,C 30) 119.07 -0.000034 0.01 119.08
247. D(C 2,C 1,C 0,C 27) 4.48 0.000377 -0.30 4.18
248. D(H 44,C 1,C 0,C 27) -167.44 0.000902 -0.96 -168.40
249. D(H 44,C 1,C 0,H 43) 5.32 0.000674 -0.73 4.59
250. D(C 2,C 1,C 0,H 43) 177.25 0.000150 -0.07 177.18
251. D(C 3,C 2,C 1,H 44) -26.48 -0.001333 1.45 -25.03
252. D(C 33,C 2,C 1,C 0) 39.02 -0.000370 0.32 39.34
253. D(C 33,C 2,C 1,H 44) -148.81 -0.000888 0.97 -147.84
254. D(H 45,C 2,C 1,H 44) 95.00 -0.001378 1.42 96.42
255. D(H 45,C 2,C 1,C 0) -77.17 -0.000860 0.77 -76.40
256. D(C 3,C 2,C 1,C 0) 161.35 -0.000815 0.79 162.15
257. D(H 46,C 3,C 2,C 33) -179.35 0.000743 -0.63 -179.98
258. D(C 4,C 3,C 2,C 33) -58.83 0.000316 -0.27 -59.11
259. D(C 4,C 3,C 2,C 1) -178.12 0.000764 -0.78 -178.90
260. D(H 47,C 3,C 2,C 33) 61.13 0.000692 -0.56 60.57
261. D(H 46,C 3,C 2,C 1) 61.36 0.001191 -1.13 60.23
262. D(H 47,C 3,C 2,H 45) -179.04 0.001281 -1.16 -180.19
263. D(C 4,C 3,C 2,H 45) 61.00 0.000905 -0.87 60.13
264. D(H 47,C 3,C 2,C 1) -58.16 0.001140 -1.06 -59.22
265. D(H 46,C 3,C 2,H 45) -59.52 0.001332 -1.23 -60.74
266. D(H 48,C 4,C 3,C 2) -43.72 0.001918 -1.96 -45.68
267. D(C 5,C 4,C 3,C 2) 72.11 0.000856 -0.87 71.24
268. D(H 48,C 4,C 3,H 47) -162.43 0.001946 -2.08 -164.51
269. D(H 49,C 4,C 3,C 2) -161.23 0.002863 -2.81 -164.04
270. D(H 49,C 4,C 3,H 46) -39.36 0.002846 -2.85 -42.20
271. D(H 49,C 4,C 3,H 47) 80.06 0.002891 -2.93 77.13
272. D(C 5,C 4,C 3,H 46) -166.01 0.000839 -0.91 -166.92
273. D(C 5,C 4,C 3,H 47) -46.60 0.000884 -0.99 -47.59
274. D(H 48,C 4,C 3,H 46) 78.16 0.001901 -2.00 76.16
275. D(C 6,C 5,C 4,H 48) -95.86 -0.001696 1.61 -94.25
276. D(C 6,C 5,C 4,H 49) 24.79 -0.001950 1.97 26.76
277. D(C 6,C 5,C 4,C 3) 150.31 -0.000591 0.50 150.80
278. D(C 32,C 5,C 4,H 48) 48.33 -0.001818 1.92 50.24
279. D(C 32,C 5,C 4,H 49) 168.97 -0.002072 2.28 171.25
280. D(C 32,C 5,C 4,C 3) -65.51 -0.000713 0.80 -64.71
281. D(C 35,C 6,C 5,C 4) 76.57 -0.001166 1.07 77.64
282. D(C 35,C 6,C 5,C 32) -65.49 -0.000762 0.65 -64.83
283. D(C 7,C 6,C 5,C 4) -144.82 -0.003127 3.06 -141.75
284. D(C 7,C 6,C 5,C 32) 73.13 -0.002723 2.65 75.78
285. D(H 51,C 7,C 6,C 35) 55.75 0.000618 -0.81 54.93
286. D(H 50,C 7,C 6,C 5) 38.81 0.002126 -2.36 36.44
287. D(C 8,C 7,C 6,C 35) -65.10 0.000341 -0.47 -65.58
288. D(C 8,C 7,C 6,C 5) 155.05 0.002215 -2.35 152.70
289. D(H 51,C 7,C 6,C 5) -84.10 0.002492 -2.69 -86.79
290. D(H 50,C 7,C 6,C 35) 178.65 0.000253 -0.48 178.17
291. D(H 53,C 8,C 7,H 51) -172.38 -0.000319 0.27 -172.11
292. D(H 53,C 8,C 7,H 50) 67.15 -0.000090 0.05 67.19
293. D(H 52,C 8,C 7,H 51) 69.25 -0.000400 0.38 69.63
294. D(H 52,C 8,C 7,C 6) -167.78 -0.000174 0.11 -167.67
295. D(H 52,C 8,C 7,H 50) -51.22 -0.000171 0.16 -51.06
296. D(C 9,C 8,C 7,H 51) -52.81 -0.000239 0.24 -52.57
297. D(H 53,C 8,C 7,C 6) -49.42 -0.000093 0.00 -49.41
298. D(C 9,C 8,C 7,H 50) -173.29 -0.000010 0.02 -173.27
299. D(C 9,C 8,C 7,C 6) 70.15 -0.000013 -0.02 70.13
300. D(H 55,C 9,C 8,H 53) -63.23 -0.001714 1.88 -61.35
301. D(H 55,C 9,C 8,C 7) 178.95 -0.001742 1.88 180.82
302. D(H 55,C 9,C 8,H 52) 55.32 -0.001525 1.68 57.00
303. D(H 54,C 9,C 8,H 52) -61.24 -0.001599 1.82 -59.42
304. D(H 54,C 9,C 8,H 53) -179.80 -0.001788 2.03 -177.77
305. D(C 10,C 9,C 8,H 53) 68.79 -0.001429 1.57 70.37
306. D(H 54,C 9,C 8,C 7) 62.39 -0.001816 2.02 64.41
307. D(C 10,C 9,C 8,H 52) -172.65 -0.001240 1.37 -171.28
308. D(C 10,C 9,C 8,C 7) -49.03 -0.001457 1.57 -47.46
309. D(C 11,C 10,C 9,C 8) 178.84 0.000722 -0.70 178.14
310. D(C 11,C 10,C 9,H 54) 64.60 0.000883 -1.02 63.58
311. D(C 35,C 10,C 9,H 55) 150.81 0.003094 -3.34 147.47
312. D(C 35,C 10,C 9,C 8) 20.96 0.002789 -2.95 18.01
313. D(C 11,C 10,C 9,H 55) -51.30 0.001027 -1.09 -52.40
314. D(C 35,C 10,C 9,H 54) -93.28 0.002951 -3.27 -96.55
315. D(C 37,C 11,C 10,C 35) 21.87 0.002389 -2.38 19.48
316. D(C 37,C 11,C 10,C 9) -135.87 0.004467 -4.67 -140.53
317. D(C 12,C 11,C 10,C 35) -160.09 0.000594 -0.62 -160.71
318. D(C 12,C 11,C 10,C 9) 42.18 0.002672 -2.90 39.27
319. D(H 57,C 12,C 11,C 37) 146.46 -0.000316 0.26 146.72
320. D(H 57,C 12,C 11,C 10) -31.55 0.001508 -1.51 -33.07
321. D(H 56,C 12,C 11,C 37) -99.08 -0.000505 0.44 -98.64
322. D(H 56,C 12,C 11,C 10) 82.91 0.001320 -1.34 81.57
323. D(C 13,C 12,C 11,C 37) 21.89 -0.000388 0.37 22.26
324. D(C 13,C 12,C 11,C 10) -156.12 0.001437 -1.41 -157.53
325. D(H 59,C 13,C 12,H 56) -21.51 0.000823 -0.88 -22.39
326. D(H 58,C 13,C 12,H 57) -21.95 0.000723 -0.80 -22.75
327. D(H 58,C 13,C 12,H 56) -137.90 0.000806 -0.87 -138.76
328. D(H 58,C 13,C 12,C 11) 102.65 0.000673 -0.75 101.90
329. D(H 59,C 13,C 12,C 11) -140.97 0.000690 -0.76 -141.72
330. D(C 14,C 13,C 12,H 57) -144.41 0.000605 -0.70 -145.10
331. D(C 14,C 13,C 12,H 56) 99.65 0.000688 -0.77 98.88
332. D(H 59,C 13,C 12,H 57) 94.43 0.000740 -0.81 93.62
333. D(C 14,C 13,C 12,C 11) -19.80 0.000556 -0.65 -20.45
334. D(C 38,C 14,C 13,H 58) -114.25 -0.000480 0.62 -113.63
335. D(C 38,C 14,C 13,H 59) 131.09 -0.000441 0.59 131.68
336. D(C 15,C 14,C 13,H 58) 63.19 -0.000511 0.61 63.80
337. D(C 15,C 14,C 13,H 59) -51.47 -0.000472 0.58 -50.89
338. D(C 38,C 14,C 13,C 12) 9.35 -0.000432 0.56 9.91
339. D(C 15,C 14,C 13,C 12) -173.21 -0.000463 0.55 -172.65
340. D(H 60,C 15,C 14,C 38) 178.44 -0.000086 0.08 178.51
341. D(H 60,C 15,C 14,C 13) 0.92 -0.000056 0.09 1.00
342. D(C 16,C 15,C 14,C 38) -2.09 -0.000057 0.07 -2.02
343. D(C 16,C 15,C 14,C 13) -179.61 -0.000028 0.08 -179.53
344. D(H 61,C 16,C 15,C 14) -177.82 0.000121 -0.14 -177.95
345. D(C 17,C 16,C 15,H 60) -178.17 0.000066 -0.05 -178.22
346. D(C 17,C 16,C 15,C 14) 2.36 0.000037 -0.04 2.32
347. D(H 61,C 16,C 15,H 60) 1.65 0.000150 -0.15 1.51
348. D(C 39,C 17,C 16,H 61) -178.88 -0.000009 0.01 -178.88
349. D(C 39,C 17,C 16,C 15) 0.94 0.000075 -0.09 0.85
350. D(C 18,C 17,C 16,H 61) 2.84 0.000150 -0.18 2.66
351. D(C 18,C 17,C 16,C 15) -177.33 0.000234 -0.28 -177.61
352. D(H 63,C 18,C 17,C 39) 132.73 0.000580 -0.64 132.10
353. D(H 62,C 18,C 17,C 39) -113.29 0.000566 -0.62 -113.92
354. D(H 62,C 18,C 17,C 16) 64.92 0.000403 -0.44 64.48
355. D(H 63,C 18,C 17,C 16) -49.06 0.000417 -0.45 -49.51
356. D(C 19,C 18,C 17,C 39) 8.26 0.000408 -0.47 7.79
357. D(C 19,C 18,C 17,C 16) -173.53 0.000245 -0.29 -173.82
358. D(H 65,C 19,C 18,H 63) 119.65 -0.000180 0.21 119.86
359. D(H 65,C 19,C 18,C 17) -116.78 0.000004 0.04 -116.74
360. D(H 64,C 19,C 18,H 63) 3.56 -0.000173 0.20 3.75
361. D(H 64,C 19,C 18,H 62) -112.52 -0.000156 0.18 -112.34
362. D(H 64,C 19,C 18,C 17) 127.12 0.000011 0.02 127.15
363. D(C 20,C 19,C 18,H 63) -119.80 -0.000308 0.32 -119.48
364. D(H 65,C 19,C 18,H 62) 3.58 -0.000163 0.19 3.77
365. D(C 20,C 19,C 18,H 62) 124.12 -0.000292 0.30 124.43
366. D(C 20,C 19,C 18,C 17) 3.76 -0.000125 0.15 3.91
367. D(C 40,C 20,C 19,H 65) 108.62 -0.000335 0.35 108.97
368. D(C 40,C 20,C 19,H 64) -137.38 -0.000356 0.37 -137.02
369. D(C 40,C 20,C 19,C 18) -13.12 -0.000200 0.22 -12.90
370. D(C 21,C 20,C 19,H 65) -68.65 -0.000280 0.27 -68.38
371. D(C 21,C 20,C 19,H 64) 45.34 -0.000301 0.29 45.63
372. D(C 21,C 20,C 19,C 18) 169.61 -0.000146 0.14 169.75
373. D(C 22,C 21,C 20,C 19) 174.39 0.000125 -0.09 174.29
374. D(H 66,C 21,C 20,C 40) 179.80 0.000189 -0.21 179.59
375. D(H 66,C 21,C 20,C 19) -2.87 0.000131 -0.13 -3.00
376. D(C 22,C 21,C 20,C 40) -2.94 0.000183 -0.18 -3.12
377. D(C 42,C 22,C 21,H 66) 177.05 -0.000385 0.38 177.44
378. D(C 42,C 22,C 21,C 20) -0.25 -0.000380 0.35 0.10
379. D(C 23,C 22,C 21,H 66) 0.03 -0.000464 0.45 0.48
380. D(C 23,C 22,C 21,C 20) -177.27 -0.000459 0.42 -176.86
381. D(H 67,C 23,C 22,C 42) -177.99 0.000244 -0.27 -178.26
382. D(H 67,C 23,C 22,C 21) -1.04 0.000324 -0.33 -1.38
383. D(C 24,C 23,C 22,C 42) -2.43 0.000335 -0.31 -2.74
384. D(C 24,C 23,C 22,C 21) 174.52 0.000415 -0.38 174.14
385. D(C 29,C 24,C 23,H 67) 178.01 -0.000427 0.43 178.44
386. D(C 29,C 24,C 23,C 22) 2.47 -0.000518 0.47 2.94
387. D(C 25,C 24,C 23,H 67) 1.26 -0.000631 0.63 1.89
388. D(C 25,C 24,C 23,C 22) -174.29 -0.000722 0.68 -173.61
389. D(H 68,C 25,C 24,C 29) 177.94 0.000358 -0.36 177.58
390. D(H 68,C 25,C 24,C 23) -5.30 0.000562 -0.57 -5.87
391. D(C 26,C 25,C 24,C 29) -6.38 0.000315 -0.30 -6.68
392. D(C 26,C 25,C 24,C 23) 170.38 0.000518 -0.51 169.87
393. D(H 69,C 26,C 25,H 68) -0.98 -0.000448 0.45 -0.53
394. D(H 69,C 26,C 25,C 24) -176.57 -0.000403 0.39 -176.18
395. D(C 27,C 26,C 25,H 68) 177.77 -0.000441 0.42 178.19
396. D(C 27,C 26,C 25,C 24) 2.18 -0.000396 0.36 2.54
397. D(C 28,C 27,C 26,H 69) -175.90 0.000089 -0.08 -175.98
398. D(C 28,C 27,C 26,C 25) 5.33 0.000083 -0.04 5.29
399. D(C 0,C 27,C 26,H 69) 13.83 0.000412 -0.45 13.38
400. D(C 0,C 27,C 26,C 25) -164.94 0.000405 -0.42 -165.36
401. D(C 28,C 27,C 0,H 43) 165.88 0.000119 -0.17 165.71
402. D(C 28,C 27,C 0,C 1) -21.15 -0.000107 0.07 -21.08
403. D(C 26,C 27,C 0,H 43) -23.72 -0.000191 0.20 -23.52
404. D(C 26,C 27,C 0,C 1) 149.25 -0.000416 0.43 149.69
405. D(C 33,C 28,C 27,C 26) 177.55 -0.000051 -0.00 177.55
406. D(C 33,C 28,C 27,C 0) -11.50 -0.000320 0.29 -11.21
407. D(C 29,C 28,C 27,C 26) -8.82 0.000317 -0.33 -9.15
408. D(C 29,C 28,C 27,C 0) 162.13 0.000048 -0.03 162.10
409. D(C 30,C 29,C 28,C 33) 4.01 -0.000314 0.34 4.35
410. D(C 30,C 29,C 28,C 27) -169.31 -0.000709 0.68 -168.63
411. D(C 24,C 29,C 28,C 33) 177.90 0.000002 0.04 177.94
412. D(C 24,C 29,C 28,C 27) 4.58 -0.000393 0.38 4.96
413. D(C 30,C 29,C 24,C 25) 176.92 0.000396 -0.37 176.55
414. D(C 30,C 29,C 24,C 23) 0.01 0.000191 -0.17 -0.16
415. D(C 28,C 29,C 24,C 25) 3.01 0.000083 -0.07 2.94
416. D(C 28,C 29,C 24,C 23) -173.90 -0.000123 0.13 -173.76
417. D(C 42,C 30,C 29,C 28) 171.19 0.000639 -0.62 170.57
418. D(C 42,C 30,C 29,C 24) -2.53 0.000318 -0.32 -2.85
419. D(C 31,C 30,C 29,C 28) -5.00 0.000100 -0.12 -5.12
420. D(C 31,C 30,C 29,C 24) -178.72 -0.000221 0.19 -178.53
421. D(C 34,C 31,C 30,C 42) 0.21 0.000281 -0.24 -0.03
422. D(C 34,C 31,C 30,C 29) 176.39 0.000826 -0.75 175.63
423. D(C 32,C 31,C 30,C 42) 179.80 -0.000606 0.65 180.44
424. D(C 32,C 31,C 30,C 29) -4.02 -0.000061 0.13 -3.89
425. D(C 33,C 32,C 31,C 34) -166.03 -0.000618 0.46 -165.57
426. D(C 33,C 32,C 31,C 30) 14.40 0.000305 -0.45 13.95
427. D(C 5,C 32,C 31,C 34) -17.18 -0.000301 0.53 -16.65
428. D(C 5,C 32,C 31,C 30) 163.24 0.000621 -0.38 162.86
429. D(C 33,C 32,C 5,C 6) -157.01 0.001066 -0.95 -157.96
430. D(C 33,C 32,C 5,C 4) 53.03 0.000778 -0.62 52.41
431. D(C 31,C 32,C 5,C 6) 53.13 0.000866 -0.95 52.18
432. D(C 31,C 32,C 5,C 4) -96.83 0.000578 -0.62 -97.45
433. D(H 70,C 33,C 32,C 5) 76.67 -0.000751 0.57 77.24
434. D(C 28,C 33,C 32,C 31) -14.73 -0.000529 0.65 -14.07
435. D(C 28,C 33,C 32,C 5) -159.78 -0.000567 0.52 -159.26
436. D(C 2,C 33,C 32,C 5) -40.10 -0.000297 0.20 -39.89
437. D(H 70,C 33,C 28,C 29) 128.45 0.000582 -0.55 127.90
438. D(H 70,C 33,C 28,C 27) -57.80 0.000963 -0.90 -58.70
439. D(C 32,C 33,C 28,C 29) 5.21 0.000485 -0.55 4.66
440. D(C 32,C 33,C 28,C 27) 178.96 0.000866 -0.90 178.06
441. D(C 2,C 33,C 28,C 29) -118.23 0.000239 -0.23 -118.46
442. D(C 2,C 33,C 28,C 27) 55.51 0.000620 -0.58 54.94
443. D(H 70,C 33,C 2,H 45) 163.67 -0.000341 0.39 164.07
444. D(H 70,C 33,C 2,C 3) -78.15 -0.000238 0.22 -77.93
445. D(H 70,C 33,C 2,C 1) 50.26 -0.000113 0.16 50.42
446. D(C 32,C 33,C 2,H 45) -77.25 -0.000599 0.55 -76.70
447. D(C 32,C 33,C 2,C 3) 40.92 -0.000496 0.38 41.30
448. D(C 2,C 33,C 32,C 31) 104.96 -0.000260 0.34 105.30
449. D(C 32,C 33,C 2,C 1) 169.34 -0.000371 0.32 169.66
450. D(C 28,C 33,C 2,H 45) 47.30 -0.000335 0.39 47.68
451. D(C 28,C 33,C 2,C 3) 165.47 -0.000232 0.21 165.69
452. D(H 70,C 33,C 32,C 31) -138.27 -0.000713 0.70 -137.57
453. D(C 28,C 33,C 2,C 1) -66.11 -0.000107 0.15 -65.96
454. D(C 36,C 34,C 31,C 32) -176.88 0.000574 -0.60 -177.48
455. D(C 36,C 34,C 31,C 30) 2.69 -0.000347 0.32 3.01
456. D(C 35,C 34,C 31,C 32) -7.45 -0.000077 0.07 -7.38
457. D(C 35,C 34,C 31,C 30) 172.12 -0.000998 0.98 173.11
458. D(C 10,C 35,C 34,C 31) -155.13 0.001154 -1.22 -156.35
459. D(C 6,C 35,C 34,C 36) 168.56 -0.000296 0.33 168.89
460. D(C 6,C 35,C 34,C 31) -1.03 0.000365 -0.36 -1.38
461. D(C 34,C 35,C 10,C 11) -27.15 -0.001880 1.89 -25.26
462. D(C 34,C 35,C 10,C 9) 132.07 -0.003685 3.86 135.93
463. D(C 6,C 35,C 10,C 11) -178.13 -0.000943 0.90 -177.24
464. D(C 6,C 35,C 10,C 9) -18.91 -0.002749 2.87 -16.04
465. D(C 34,C 35,C 6,C 7) -109.75 0.001904 -1.93 -111.68
466. D(C 34,C 35,C 6,C 5) 34.97 -0.000069 0.02 34.99
467. D(C 10,C 35,C 6,C 7) 43.59 0.001065 -0.97 42.62
468. D(C 10,C 35,C 34,C 36) 14.46 0.000492 -0.53 13.92
469. D(C 10,C 35,C 6,C 5) -171.70 -0.000908 0.98 -170.72
470. D(C 41,C 36,C 34,C 35) -174.42 0.000874 -0.88 -175.30
471. D(C 41,C 36,C 34,C 31) -4.69 0.000234 -0.24 -4.93
472. D(C 37,C 36,C 34,C 35) 3.68 0.000457 -0.43 3.24
473. D(C 37,C 36,C 34,C 31) 173.41 -0.000183 0.20 173.62
474. D(C 38,C 37,C 36,C 34) -179.39 0.000343 -0.38 -179.77
475. D(C 11,C 37,C 36,C 41) 169.43 -0.000354 0.42 169.85
476. D(C 11,C 37,C 36,C 34) -8.67 0.000059 -0.02 -8.70
477. D(C 38,C 37,C 11,C 12) -11.68 0.000027 0.06 -11.62
478. D(C 38,C 37,C 11,C 10) 166.31 -0.001818 1.83 168.14
479. D(C 36,C 37,C 11,C 12) 177.71 0.000309 -0.29 177.41
480. D(C 38,C 37,C 36,C 41) -1.29 -0.000071 0.06 -1.23
481. D(C 36,C 37,C 11,C 10) -4.31 -0.001536 1.48 -2.83
482. D(C 39,C 38,C 37,C 36) -4.49 -0.000008 0.02 -4.47
483. D(C 39,C 38,C 37,C 11) -175.16 0.000285 -0.34 -175.50
484. D(C 14,C 38,C 37,C 36) 170.32 -0.000142 0.19 170.50
485. D(C 14,C 38,C 37,C 11) -0.35 0.000152 -0.18 -0.53
486. D(C 39,C 38,C 14,C 15) -1.41 -0.000034 0.03 -1.38
487. D(C 39,C 38,C 14,C 13) 175.97 -0.000066 0.02 175.99
488. D(C 37,C 38,C 14,C 15) -176.25 0.000101 -0.13 -176.38
489. D(C 37,C 38,C 14,C 13) 1.13 0.000069 -0.15 0.99
490. D(C 40,C 39,C 38,C 14) -170.11 0.000154 -0.19 -170.30
491. D(C 17,C 39,C 38,C 37) 179.53 0.000014 0.00 179.53
492. D(C 17,C 39,C 38,C 14) 4.65 0.000143 -0.16 4.49
493. D(C 40,C 39,C 17,C 18) -11.50 -0.000342 0.41 -11.09
494. D(C 40,C 39,C 17,C 16) 170.33 -0.000176 0.22 170.55
495. D(C 38,C 39,C 17,C 18) 173.75 -0.000329 0.38 174.13
496. D(C 40,C 39,C 38,C 37) 4.77 0.000025 -0.03 4.74
497. D(C 38,C 39,C 17,C 16) -4.42 -0.000163 0.19 -4.23
498. D(C 41,C 40,C 20,C 21) 3.69 0.000159 -0.15 3.54
499. D(C 41,C 40,C 20,C 19) -173.52 0.000216 -0.23 -173.74
500. D(C 39,C 40,C 20,C 21) -172.10 0.000231 -0.24 -172.34
501. D(C 39,C 40,C 20,C 19) 10.69 0.000287 -0.32 10.37
502. D(C 41,C 40,C 39,C 38) 0.82 0.000042 -0.06 0.76
503. D(C 41,C 40,C 39,C 17) -173.91 0.000056 -0.09 -174.01
504. D(C 20,C 40,C 39,C 38) 176.59 -0.000032 0.03 176.62
505. D(C 20,C 40,C 39,C 17) 1.85 -0.000018 0.00 1.85
506. D(C 42,C 41,C 40,C 39) 174.54 -0.000360 0.37 174.91
507. D(C 42,C 41,C 40,C 20) -1.26 -0.000287 0.28 -0.97
508. D(C 36,C 41,C 40,C 39) -6.66 -0.000121 0.15 -6.50
509. D(C 36,C 41,C 40,C 20) 177.55 -0.000048 0.06 177.61
510. D(C 42,C 41,C 36,C 37) -174.28 0.000375 -0.38 -174.66
511. D(C 42,C 41,C 36,C 34) 3.80 -0.000047 0.07 3.87
512. D(C 40,C 41,C 36,C 37) 6.91 0.000139 -0.16 6.75
513. D(C 40,C 41,C 36,C 34) -175.01 -0.000283 0.29 -174.72
514. D(C 30,C 42,C 41,C 36) -0.85 -0.000009 -0.00 -0.85
515. D(C 22,C 42,C 41,C 40) -1.91 0.000085 -0.10 -2.01
516. D(C 22,C 42,C 41,C 36) 179.28 -0.000151 0.11 179.39
517. D(C 41,C 42,C 30,C 31) -1.10 -0.000107 0.08 -1.02
518. D(C 41,C 42,C 30,C 29) -177.29 -0.000644 0.59 -176.70
519. D(C 22,C 42,C 30,C 31) 178.76 0.000033 -0.03 178.73
520. D(C 22,C 42,C 30,C 29) 2.58 -0.000504 0.48 3.05
521. D(C 41,C 42,C 22,C 23) 179.71 0.000326 -0.29 179.43
522. D(C 41,C 42,C 22,C 21) 2.67 0.000242 -0.21 2.46
523. D(C 30,C 42,C 22,C 23) -0.15 0.000188 -0.17 -0.33
524. D(C 30,C 42,C 41,C 40) 177.96 0.000226 -0.22 177.74
525. D(C 30,C 42,C 22,C 21) -177.20 0.000103 -0.10 -177.30
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 19 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.917540 -2.489257 4.321960
C 5.814864 -1.402354 3.548307
C 7.062993 -0.635877 3.175831
C 7.009804 0.327861 1.990795
C 8.414578 0.949291 1.815743
C 9.267303 -0.175274 1.284629
C 10.390238 -0.084987 0.454610
C 10.734205 -1.038564 -0.662356
C 11.546496 -0.113423 -1.589140
C 12.891056 0.226970 -0.954776
C 12.780229 0.655256 0.491523
C 13.894721 0.975817 1.277622
C 15.022660 1.744974 0.649806
C 16.383598 1.613508 1.329069
C 16.342126 1.152763 2.757378
C 17.529739 1.166101 3.465214
C 17.573336 0.747328 4.781819
C 16.438893 0.260963 5.405007
C 16.559626 -0.120964 6.852537
C 15.334729 -0.791714 7.479084
C 14.184202 -1.075181 6.554578
C 13.171896 -1.857957 7.026267
C 11.989437 -2.090689 6.287161
C 10.941020 -2.840082 6.814590
C 9.728475 -2.969198 6.137503
C 8.596356 -3.611173 6.699861
C 7.369067 -3.546282 6.104219
C 7.212191 -2.875094 4.874391
C 8.340092 -2.387327 4.239709
C 9.600094 -2.367185 4.853271
C 10.682063 -1.649561 4.278684
C 10.526586 -1.020493 2.995154
C 9.345148 -1.194838 2.303203
C 8.118560 -1.737821 2.917108
C 11.634693 -0.202509 2.472012
C 11.599763 0.323357 1.153273
C 12.832205 -0.102440 3.192729
C 13.941670 0.575895 2.616787
C 15.175856 0.670854 3.364089
C 15.238272 0.175875 4.687992
C 14.103787 -0.513141 5.252693
C 12.949949 -0.706300 4.489126
C 11.868381 -1.479821 5.004763
H 5.041267 -3.033555 4.643619
H 4.855406 -0.987664 3.278006
H 7.350329 -0.051979 4.065369
H 6.271383 1.116251 2.149620
H 6.729673 -0.229931 1.093991
H 8.763652 1.248740 2.812477
H 8.411665 1.838354 1.187292
H 9.828232 -1.374115 -1.170571
H 11.308127 -1.918632 -0.359099
H 11.712850 -0.558903 -2.572228
H 10.959357 0.798089 -1.726415
H 13.452279 -0.714850 -0.877681
H 13.466652 0.893025 -1.597330
H 14.716942 2.798214 0.669841
H 15.115667 1.468549 -0.400174
H 17.019789 0.919759 0.769047
H 16.886303 2.584610 1.303258
H 18.431013 1.517056 2.982195
H 18.503081 0.795162 5.331245
H 16.781817 0.799071 7.403461
H 17.436837 -0.764209 6.964721
H 15.628418 -1.730905 7.954852
H 14.946661 -0.150674 8.277730
H 13.243882 -2.287646 8.016506
H 11.046240 -3.269522 7.801177
H 8.711531 -4.100254 7.656814
H 6.504640 -3.989490 6.578235
H 7.646501 -2.451369 2.223612
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.182530 -4.704014 8.167321
1 C 6.0000 0 12.011 10.988501 -2.650065 6.705329
2 C 6.0000 0 12.011 13.347123 -1.201633 6.001451
3 C 6.0000 0 12.011 13.246610 0.619567 3.762057
4 C 6.0000 0 12.011 15.901248 1.793899 3.431257
5 C 6.0000 0 12.011 17.512664 -0.331220 2.427597
6 C 6.0000 0 12.011 19.634705 -0.160602 0.859088
7 C 6.0000 0 12.011 20.284707 -1.962601 -1.251671
8 C 6.0000 0 12.011 21.819716 -0.214339 -3.003039
9 C 6.0000 0 12.011 24.360566 0.428911 -1.804265
10 C 6.0000 0 12.011 24.151133 1.238255 0.928844
11 C 6.0000 0 12.011 26.257216 1.844027 2.414356
12 C 6.0000 0 12.011 28.388713 3.297522 1.227956
13 C 6.0000 0 12.011 30.960513 3.049089 2.511576
14 C 6.0000 0 12.011 30.882143 2.178406 5.210689
15 C 6.0000 0 12.011 33.126405 2.203612 6.548306
16 C 6.0000 0 12.011 33.208793 1.412245 9.036329
17 C 6.0000 0 12.011 31.065005 0.493148 10.213982
18 C 6.0000 0 12.011 31.293159 -0.228589 12.949419
19 C 6.0000 0 12.011 28.978438 -1.496123 14.133421
20 C 6.0000 0 12.011 26.804257 -2.031797 12.386358
21 C 6.0000 0 12.011 24.891277 -3.511029 13.277721
22 C 6.0000 0 12.011 22.656753 -3.950830 11.881013
23 C 6.0000 0 12.011 20.675531 -5.366977 12.877709
24 C 6.0000 0 12.011 18.384154 -5.610972 11.598200
25 C 6.0000 0 12.011 16.244758 -6.824128 12.660903
26 C 6.0000 0 12.011 13.925518 -6.701501 11.535302
27 C 6.0000 0 12.011 13.629066 -5.433140 9.211264
28 C 6.0000 0 12.011 15.760490 -4.511394 8.011888
29 C 6.0000 0 12.011 18.141548 -4.473331 9.171353
30 C 6.0000 0 12.011 20.186175 -3.117219 8.085541
31 C 6.0000 0 12.011 19.892365 -1.928452 5.660021
32 C 6.0000 0 12.011 17.659770 -2.257916 4.352423
33 C 6.0000 0 12.011 15.341856 -3.284006 5.512535
34 C 6.0000 0 12.011 21.986384 -0.382687 4.671425
35 C 6.0000 0 12.011 21.920375 0.611057 2.179370
36 C 6.0000 0 12.011 24.249352 -0.193584 6.033383
37 C 6.0000 0 12.011 26.345939 1.088283 4.945012
38 C 6.0000 0 12.011 28.678212 1.267731 6.357207
39 C 6.0000 0 12.011 28.796161 0.332355 8.859021
40 C 6.0000 0 12.011 26.652295 -0.969697 9.926151
41 C 6.0000 0 12.011 24.471857 -1.334714 8.483218
42 C 6.0000 0 12.011 22.427991 -2.796456 9.457631
43 H 1.0000 0 1.008 9.526613 -5.732589 8.775168
44 H 1.0000 0 1.008 9.175387 -1.866414 6.194534
45 H 1.0000 0 1.008 13.890109 -0.098226 7.682434
46 H 1.0000 0 1.008 11.851197 2.109409 4.062194
47 H 1.0000 0 1.008 12.717239 -0.434506 2.067343
48 H 1.0000 0 1.008 16.560902 2.359777 5.314811
49 H 1.0000 0 1.008 15.895743 3.473985 2.243657
50 H 1.0000 0 1.008 18.572667 -2.596701 -2.212059
51 H 1.0000 0 1.008 21.369262 -3.625688 -0.678598
52 H 1.0000 0 1.008 22.134078 -1.056174 -4.860806
53 H 1.0000 0 1.008 20.710182 1.508170 -3.262451
54 H 1.0000 0 1.008 25.421123 -1.350871 -1.658576
55 H 1.0000 0 1.008 25.448284 1.687572 -3.018515
56 H 1.0000 0 1.008 27.810990 5.287859 1.265817
57 H 1.0000 0 1.008 28.564471 2.775156 -0.756220
58 H 1.0000 0 1.008 32.162740 1.738092 1.453289
59 H 1.0000 0 1.008 31.910487 4.884205 2.462801
60 H 1.0000 0 1.008 34.829566 2.866821 5.635532
61 H 1.0000 0 1.008 34.965756 1.502639 10.074593
62 H 1.0000 0 1.008 31.713039 1.510026 13.990513
63 H 1.0000 0 1.008 32.950846 -1.444147 13.161416
64 H 1.0000 0 1.008 29.533429 -3.270937 15.032492
65 H 1.0000 0 1.008 28.245097 -0.284732 15.642642
66 H 1.0000 0 1.008 25.027309 -4.323025 15.149001
67 H 1.0000 0 1.008 20.874368 -6.178501 14.742089
68 H 1.0000 0 1.008 16.462408 -7.748357 14.469281
69 H 1.0000 0 1.008 12.291987 -7.539043 12.431062
70 H 1.0000 0 1.008 14.449792 -4.632417 4.202018
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:23.851
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.13857953694168
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2790283 -0.108279E+03 0.264E-01 0.14 0.0 T
2 -108.2068272 0.722011E-01 0.112E+00 0.36 1.0 T
3 -108.2812489 -0.744217E-01 0.117E-01 0.18 1.0 T
4 -108.2805037 0.745165E-03 0.137E-01 0.14 1.0 T
5 -108.2818232 -0.131946E-02 0.731E-02 0.16 1.0 T
6 -108.2823289 -0.505704E-03 0.192E-02 0.16 1.0 T
7 -108.2823555 -0.266293E-04 0.768E-03 0.16 1.5 T
8 -108.2823541 0.136895E-05 0.797E-03 0.16 1.5 T
9 -108.2823578 -0.363642E-05 0.917E-04 0.16 12.9 T
10 -108.2823577 0.869030E-07 0.153E-03 0.16 7.8 T
11 -108.2823578 -0.134621E-06 0.403E-04 0.16 29.4 T
12 -108.2823578 -0.865889E-08 0.987E-05 0.16 120.2 T
*** convergence criteria satisfied after 12 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6542679 -17.8035
... ... ... ...
94 2.0000 -0.3847021 -10.4683
95 2.0000 -0.3812678 -10.3748
96 2.0000 -0.3693092 -10.0494
97 2.0000 -0.3629777 -9.8771
98 2.0000 -0.3606651 -9.8142
99 2.0000 -0.3342321 -9.0949
100 1.9078 -0.3021351 -8.2215 (HOMO)
101 0.0922 -0.2963774 -8.0648 (LUMO)
102 -0.2711835 -7.3793
103 -0.2458038 -6.6887
104 -0.2344017 -6.3784
105 -0.2314605 -6.2984
... ... ...
200 0.7475401 20.3416
-------------------------------------------------------------
HL-Gap 0.0057576 Eh 0.1567 eV
Fermi-level -0.2992563 Eh -8.1432 eV
SCC (total) 0 d, 0 h, 0 min, 0.183 sec
SCC setup ... 0 min, 0.001 sec ( 0.353%)
Dispersion ... 0 min, 0.002 sec ( 0.894%)
classical contributions ... 0 min, 0.000 sec ( 0.198%)
integral evaluation ... 0 min, 0.022 sec ( 11.819%)
iterations ... 0 min, 0.084 sec ( 45.955%)
molecular gradient ... 0 min, 0.074 sec ( 40.326%)
printout ... 0 min, 0.001 sec ( 0.447%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.383140943864 Eh ::
:: gradient norm 0.023518721765 Eh/a0 ::
:: HOMO-LUMO gap 0.156673256214 eV ::
::.................................................::
:: SCC energy -108.282357840462 Eh ::
:: -> isotropic ES 0.006012069324 Eh ::
:: -> anisotropic ES 0.012136412481 Eh ::
:: -> anisotropic XC 0.047663439851 Eh ::
:: -> dispersion -0.113839185250 Eh ::
:: repulsion energy 1.898636012721 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.383140943864 Eh |
| GRADIENT NORM 0.023518721765 Eh/α |
| HOMO-LUMO GAP 0.156673256214 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:24.063
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.212 sec
* cpu-time: 0 d, 0 h, 0 min, 0.209 sec
* ratio c/w: 0.986 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.184 sec
* cpu-time: 0 d, 0 h, 0 min, 0.181 sec
* ratio c/w: 0.984 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.383140943860
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.383140944 Eh
Current gradient norm .... 0.023518722 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 .... 0.771983172
Lowest eigenvalues of augmented Hessian:
-0.012024497 0.007882648 0.009719860 0.012008847 0.012456427
Length of the computed step .... 0.823389667
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.012024
iter: 1 x= -0.019676 g= 76.847348 f(x)= 0.587971
iter: 2 x= -0.028887 g= 26.059387 f(x)= 0.240034
iter: 3 x= -0.037413 g= 10.268505 f(x)= 0.087550
iter: 4 x= -0.041997 g= 5.297592 f(x)= 0.024285
iter: 5 x= -0.042864 g= 3.911557 f(x)= 0.003391
iter: 6 x= -0.042888 g= 3.705733 f(x)= 0.000090
iter: 7 x= -0.042888 g= 3.700159 f(x)= 0.000000
iter: 8 x= -0.042888 g= 3.700155 f(x)= 0.000000
iter: 9 x= -0.042888 g= 3.700155 f(x)= -0.000000
The output lambda is .... -0.042888 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0507888132 RMS(Int)= 0.3876219666
Iter 1: RMS(Cart)= 0.0014500255 RMS(Int)= 0.0005709780
Iter 2: RMS(Cart)= 0.0000828200 RMS(Int)= 0.0000357683
Iter 3: RMS(Cart)= 0.0000059505 RMS(Int)= 0.0000028730
Iter 4: RMS(Cart)= 0.0000004286 RMS(Int)= 0.0000002257
Iter 5: RMS(Cart)= 0.0000000325 RMS(Int)= 0.0000000173
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0046324727 0.0000050000 NO
RMS gradient 0.0006565186 0.0001000000 NO
MAX gradient 0.0036183662 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0779133248 0.0040000000 NO
........................................................
Max(Bonds) 0.0048 Max(Angles) 1.25
Max(Dihed) 4.46 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) 1.3381 0.000244 -0.0007 1.3374
2. B(C 2,C 1) 1.5113 0.000256 -0.0011 1.5102
3. B(C 3,C 2) 1.5284 0.000175 -0.0013 1.5270
4. B(C 4,C 3) 1.5460 0.000632 -0.0026 1.5434
5. B(C 5,C 4) 1.5079 -0.000031 0.0020 1.5099
6. B(C 6,C 5) 1.3993 -0.001861 0.0048 1.4041
7. B(C 7,C 6) 1.5084 0.000287 -0.0026 1.5058
8. B(C 8,C 7) 1.5410 0.000016 0.0003 1.5413
9. B(C 9,C 8) 1.5252 -0.000028 0.0008 1.5260
10. B(C 10,C 9) 1.5124 0.000208 0.0003 1.5127
11. B(C 11,C 10) 1.4010 -0.000138 -0.0010 1.4000
12. B(C 12,C 11) 1.5027 -0.000021 0.0001 1.5027
13. B(C 13,C 12) 1.5267 0.000013 -0.0003 1.5264
14. B(C 14,C 13) 1.5014 0.000013 -0.0003 1.5011
15. B(C 15,C 14) 1.3826 0.000017 0.0001 1.3827
16. B(C 16,C 15) 1.3823 -0.000015 -0.0002 1.3821
17. B(C 17,C 16) 1.3827 0.000056 0.0002 1.3829
18. B(C 18,C 17) 1.5019 -0.000006 0.0000 1.5020
19. B(C 19,C 18) 1.5306 -0.000001 -0.0000 1.5306
20. B(C 20,C 19) 1.5029 0.000010 0.0001 1.5030
21. B(C 21,C 20) 1.3638 -0.000012 0.0003 1.3641
22. B(C 22,C 21) 1.4137 0.000079 -0.0003 1.4134
23. B(C 23,C 22) 1.3925 0.000081 0.0000 1.3925
24. B(C 24,C 23) 1.3948 0.000044 -0.0001 1.3946
25. B(C 25,C 24) 1.4178 0.000134 -0.0004 1.4174
26. B(C 26,C 25) 1.3657 0.000089 -0.0003 1.3654
27. B(C 27,C 26) 1.4098 0.000147 -0.0006 1.4092
28. B(C 27,C 0) 1.4595 0.000077 -0.0007 1.4588
29. B(C 28,C 27) 1.3831 -0.000377 0.0011 1.3841
30. B(C 29,C 28) 1.4016 0.000209 -0.0002 1.4014
31. B(C 29,C 24) 1.4241 -0.000036 0.0000 1.4242
32. B(C 30,C 29) 1.4198 -0.000228 0.0011 1.4209
33. B(C 31,C 30) 1.4378 0.000707 -0.0019 1.4360
34. B(C 32,C 31) 1.3802 -0.000867 0.0036 1.3838
35. B(C 32,C 5) 1.4433 0.000630 -0.0030 1.4403
36. B(C 33,C 32) 1.4752 -0.000893 0.0027 1.4779
37. B(C 33,C 28) 1.4900 -0.000315 0.0019 1.4919
38. B(C 33,C 2) 1.5477 0.000091 -0.0012 1.5465
39. B(C 34,C 31) 1.4733 0.000987 -0.0017 1.4716
40. B(C 35,C 34) 1.4202 -0.000582 0.0002 1.4203
41. B(C 35,C 10) 1.3934 -0.000418 -0.0015 1.3919
42. B(C 35,C 6) 1.4553 0.000547 -0.0031 1.4522
43. B(C 36,C 34) 1.4012 -0.000127 -0.0004 1.4009
44. B(C 37,C 36) 1.4222 -0.000005 0.0003 1.4225
45. B(C 37,C 11) 1.3984 0.000043 -0.0002 1.3982
46. B(C 38,C 37) 1.4459 -0.000020 0.0003 1.4462
47. B(C 38,C 14) 1.4002 -0.000033 -0.0001 1.4001
48. B(C 39,C 38) 1.4148 -0.000035 -0.0001 1.4147
49. B(C 39,C 17) 1.4010 -0.000010 -0.0001 1.4009
50. B(C 40,C 39) 1.4425 0.000184 0.0000 1.4425
51. B(C 40,C 20) 1.4203 0.000201 -0.0009 1.4194
52. B(C 41,C 40) 1.3970 -0.000223 0.0007 1.3978
53. B(C 41,C 36) 1.4350 0.000152 -0.0003 1.4347
54. B(C 42,C 41) 1.4262 0.000357 -0.0009 1.4253
55. B(C 42,C 30) 1.4012 -0.000222 0.0014 1.4026
56. B(C 42,C 22) 1.4256 0.000052 -0.0003 1.4253
57. B(H 43,C 0) 1.0805 -0.000003 -0.0000 1.0805
58. B(H 44,C 1) 1.0796 0.000007 -0.0001 1.0796
59. B(H 45,C 2) 1.1022 -0.000027 0.0002 1.1024
60. B(H 46,C 3) 1.0918 -0.000029 0.0002 1.0920
61. B(H 47,C 3) 1.0926 -0.000001 0.0001 1.0927
62. B(H 48,C 4) 1.0977 0.000086 -0.0008 1.0969
63. B(H 49,C 4) 1.0888 -0.000122 0.0005 1.0893
64. B(H 50,C 7) 1.0916 0.000020 -0.0002 1.0915
65. B(H 51,C 7) 1.0936 0.000072 -0.0004 1.0932
66. B(H 52,C 8) 1.0921 0.000005 0.0000 1.0921
67. B(H 53,C 8) 1.0929 -0.000018 0.0002 1.0931
68. B(H 54,C 9) 1.0991 0.000053 -0.0000 1.0991
69. B(H 55,C 9) 1.0899 -0.000060 0.0002 1.0901
70. B(H 56,C 12) 1.0969 0.000018 -0.0000 1.0969
71. B(H 57,C 12) 1.0897 -0.000057 0.0001 1.0898
72. B(H 58,C 13) 1.0953 -0.000025 0.0001 1.0954
73. B(H 59,C 13) 1.0938 0.000025 -0.0001 1.0937
74. B(H 60,C 15) 1.0811 0.000011 0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000002 0.0000 1.0810
76. B(H 62,C 18) 1.0951 0.000013 -0.0001 1.0951
77. B(H 63,C 18) 1.0935 -0.000011 0.0001 1.0937
78. B(H 64,C 19) 1.0930 -0.000002 0.0001 1.0931
79. B(H 65,C 19) 1.0952 0.000000 -0.0001 1.0951
80. B(H 66,C 21) 1.0818 0.000009 0.0000 1.0818
81. B(H 67,C 23) 1.0811 0.000012 -0.0000 1.0811
82. B(H 68,C 25) 1.0808 -0.000001 -0.0000 1.0808
83. B(H 69,C 26) 1.0809 -0.000004 0.0000 1.0809
84. B(H 70,C 33) 1.1013 -0.000011 -0.0001 1.1012
85. A(C 1,C 0,C 27) 120.11 -0.000103 -0.08 120.03
86. A(C 27,C 0,H 43) 118.26 0.000056 0.01 118.28
87. A(C 1,C 0,H 43) 121.27 0.000018 0.10 121.36
88. A(C 0,C 1,C 2) 119.41 0.000099 -0.08 119.33
89. A(C 0,C 1,H 44) 121.67 -0.000123 0.14 121.80
90. A(C 2,C 1,H 44) 118.52 -0.000041 0.03 118.55
91. A(C 33,C 2,H 45) 109.53 0.000607 -0.60 108.93
92. A(C 3,C 2,C 33) 110.06 -0.000215 0.28 110.34
93. A(C 1,C 2,H 45) 106.56 -0.000207 0.28 106.84
94. A(C 1,C 2,C 33) 104.08 -0.000415 0.41 104.50
95. A(C 1,C 2,C 3) 118.83 0.000512 -0.50 118.33
96. A(C 3,C 2,H 45) 107.51 -0.000226 0.08 107.58
97. A(C 2,C 3,C 4) 108.04 -0.000021 0.18 108.22
98. A(C 4,C 3,H 46) 109.92 -0.000367 0.32 110.24
99. A(C 2,C 3,H 47) 108.87 -0.000103 0.18 109.05
100. A(C 4,C 3,H 47) 110.20 0.000335 -0.39 109.81
101. A(C 2,C 3,H 46) 111.47 0.000132 -0.26 111.21
102. A(H 46,C 3,H 47) 108.34 0.000033 -0.04 108.30
103. A(C 3,C 4,H 48) 107.20 -0.000499 0.61 107.82
104. A(C 3,C 4,H 49) 113.03 0.000408 -0.55 112.48
105. A(C 5,C 4,H 48) 110.09 -0.000118 0.46 110.55
106. A(C 3,C 4,C 5) 104.71 -0.000425 0.21 104.92
107. A(H 48,C 4,H 49) 107.59 -0.000378 0.41 108.00
108. A(C 5,C 4,H 49) 114.03 0.000931 -1.25 112.78
109. A(C 4,C 5,C 6) 127.92 0.000481 -0.95 126.97
110. A(C 4,C 5,C 32) 107.98 -0.001178 0.93 108.92
111. A(C 6,C 5,C 32) 114.89 0.000729 0.10 115.00
112. A(C 7,C 6,C 35) 110.08 -0.000282 0.37 110.45
113. A(C 5,C 6,C 35) 113.60 -0.000149 0.33 113.93
114. A(C 5,C 6,C 7) 125.55 -0.000749 0.86 126.41
115. A(C 6,C 7,H 51) 115.03 0.000305 -0.18 114.85
116. A(C 8,C 7,H 50) 110.00 0.000030 0.11 110.11
117. A(C 6,C 7,H 50) 110.48 -0.000196 0.23 110.71
118. A(C 6,C 7,C 8) 100.72 -0.000011 -0.23 100.49
119. A(H 50,C 7,H 51) 108.50 -0.000216 0.15 108.65
120. A(C 8,C 7,H 51) 111.92 0.000101 -0.12 111.79
121. A(C 7,C 8,C 9) 110.40 -0.000162 0.21 110.61
122. A(C 9,C 8,H 52) 109.34 -0.000011 -0.03 109.31
123. A(C 7,C 8,H 52) 112.14 -0.000026 0.05 112.18
124. A(C 9,C 8,H 53) 109.86 0.000134 -0.12 109.74
125. A(H 52,C 8,H 53) 108.00 0.000046 -0.08 107.91
126. A(C 7,C 8,H 53) 107.04 0.000028 -0.04 107.01
127. A(C 8,C 9,H 55) 110.90 0.000156 -0.34 110.56
128. A(C 10,C 9,H 55) 115.43 0.000222 -0.24 115.19
129. A(C 8,C 9,C 10) 113.35 -0.000009 0.11 113.46
130. A(C 10,C 9,H 54) 102.30 -0.000297 0.35 102.65
131. A(C 8,C 9,H 54) 106.74 -0.000087 0.15 106.89
132. A(H 54,C 9,H 55) 107.18 -0.000059 0.03 107.21
133. A(C 11,C 10,C 35) 117.51 -0.000254 0.42 117.93
134. A(C 9,C 10,C 35) 116.67 -0.000455 0.39 117.05
135. A(C 9,C 10,C 11) 122.89 0.000239 -0.13 122.76
136. A(C 10,C 11,C 37) 119.91 -0.000249 0.04 119.95
137. A(C 12,C 11,C 37) 121.42 0.000014 -0.03 121.39
138. A(C 10,C 11,C 12) 118.67 0.000231 -0.08 118.60
139. A(H 56,C 12,H 57) 106.56 -0.000095 0.11 106.66
140. A(C 13,C 12,H 57) 109.32 0.000049 -0.14 109.17
141. A(C 11,C 12,C 13) 116.05 0.000080 -0.07 115.98
142. A(C 11,C 12,H 57) 109.68 -0.000038 0.10 109.79
143. A(C 13,C 12,H 56) 108.84 0.000018 0.03 108.88
144. A(C 11,C 12,H 56) 105.94 -0.000032 -0.02 105.92
145. A(C 12,C 13,C 14) 115.16 -0.000010 -0.03 115.13
146. A(H 58,C 13,H 59) 106.46 -0.000011 0.01 106.47
147. A(C 12,C 13,H 59) 108.83 0.000040 -0.02 108.81
148. A(C 14,C 13,H 59) 107.91 -0.000149 0.13 108.05
149. A(C 14,C 13,H 58) 107.94 0.000122 -0.08 107.86
150. A(C 12,C 13,H 58) 110.17 0.000004 -0.01 110.16
151. A(C 13,C 14,C 15) 117.41 -0.000053 0.01 117.42
152. A(C 15,C 14,C 38) 119.80 0.000011 0.02 119.82
153. A(C 13,C 14,C 38) 122.74 0.000045 -0.04 122.71
154. A(C 14,C 15,C 16) 120.78 -0.000005 -0.02 120.76
155. A(C 16,C 15,H 60) 119.84 -0.000009 0.02 119.86
156. A(C 14,C 15,H 60) 119.37 0.000014 -0.00 119.37
157. A(C 15,C 16,H 61) 119.86 -0.000011 0.01 119.86
158. A(C 17,C 16,H 61) 119.48 0.000044 -0.01 119.47
159. A(C 15,C 16,C 17) 120.66 -0.000033 0.01 120.67
160. A(C 18,C 17,C 39) 123.14 -0.000032 0.04 123.18
161. A(C 16,C 17,C 39) 119.59 0.000022 0.01 119.60
162. A(C 16,C 17,C 18) 117.25 0.000005 -0.05 117.20
163. A(C 19,C 18,H 62) 108.94 -0.000060 0.07 109.01
164. A(C 19,C 18,H 63) 110.01 0.000057 -0.06 109.95
165. A(H 62,C 18,H 63) 106.25 -0.000002 0.01 106.25
166. A(C 17,C 18,H 63) 108.24 0.000076 -0.08 108.16
167. A(C 17,C 18,H 62) 106.71 -0.000085 0.08 106.79
168. A(C 17,C 18,C 19) 116.21 0.000009 -0.01 116.20
169. A(C 20,C 19,H 65) 106.72 -0.000065 0.05 106.77
170. A(C 20,C 19,H 64) 108.14 0.000019 -0.04 108.10
171. A(C 18,C 19,C 20) 116.33 0.000058 -0.01 116.32
172. A(C 18,C 19,H 64) 109.86 0.000047 -0.07 109.79
173. A(H 64,C 19,H 65) 106.30 0.000009 0.01 106.31
174. A(C 18,C 19,H 65) 109.00 -0.000074 0.06 109.06
175. A(C 19,C 20,C 21) 117.63 0.000003 -0.00 117.62
176. A(C 21,C 20,C 40) 120.14 0.000056 -0.06 120.08
177. A(C 19,C 20,C 40) 122.18 -0.000062 0.07 122.25
178. A(C 20,C 21,C 22) 122.31 0.000013 0.01 122.32
179. A(C 22,C 21,H 66) 117.96 -0.000018 -0.00 117.96
180. A(C 20,C 21,H 66) 119.68 0.000002 -0.01 119.67
181. A(C 21,C 22,C 23) 121.35 0.000105 -0.06 121.29
182. A(C 23,C 22,C 42) 120.49 -0.000024 -0.01 120.48
183. A(C 21,C 22,C 42) 118.08 -0.000080 0.07 118.15
184. A(C 22,C 23,C 24) 121.37 0.000072 -0.01 121.36
185. A(C 24,C 23,H 67) 119.40 -0.000042 -0.00 119.39
186. A(C 22,C 23,H 67) 119.09 -0.000029 0.01 119.10
187. A(C 23,C 24,C 29) 118.49 -0.000168 0.07 118.56
188. A(C 23,C 24,C 25) 122.93 0.000278 -0.15 122.78
189. A(C 25,C 24,C 29) 118.50 -0.000103 0.07 118.57
190. A(C 24,C 25,C 26) 121.54 0.000088 -0.08 121.46
191. A(C 26,C 25,H 68) 120.23 -0.000054 0.05 120.27
192. A(C 24,C 25,H 68) 118.10 -0.000040 0.04 118.14
193. A(C 25,C 26,C 27) 120.20 -0.000046 0.01 120.21
194. A(C 27,C 26,H 69) 119.26 -0.000014 -0.03 119.23
195. A(C 25,C 26,H 69) 120.52 0.000060 0.02 120.55
196. A(C 26,C 27,C 28) 118.52 -0.000061 0.09 118.61
197. A(C 0,C 27,C 28) 117.16 -0.000174 0.23 117.39
198. A(C 0,C 27,C 26) 123.69 0.000189 -0.26 123.43
199. A(C 29,C 28,C 33) 121.06 -0.000289 0.07 121.13
200. A(C 27,C 28,C 33) 116.09 0.000108 0.06 116.15
201. A(C 27,C 28,C 29) 122.50 0.000203 -0.16 122.34
202. A(C 28,C 29,C 30) 121.01 -0.000016 0.01 121.02
203. A(C 24,C 29,C 30) 120.66 0.000083 -0.06 120.59
204. A(C 24,C 29,C 28) 118.02 -0.000049 0.02 118.04
205. A(C 31,C 30,C 42) 120.07 -0.000066 -0.01 120.07
206. A(C 29,C 30,C 42) 119.78 0.000176 -0.06 119.72
207. A(C 29,C 30,C 31) 120.00 -0.000084 0.03 120.03
208. A(C 32,C 31,C 34) 122.41 0.000333 -0.02 122.39
209. A(C 30,C 31,C 34) 118.59 -0.000059 -0.11 118.48
210. A(C 30,C 31,C 32) 119.00 -0.000268 0.13 119.13
211. A(C 31,C 32,C 33) 123.34 0.000304 -0.10 123.24
212. A(C 5,C 32,C 33) 120.59 0.000890 -0.32 120.27
213. A(C 5,C 32,C 31) 108.10 -0.001223 0.59 108.69
214. A(C 28,C 33,C 32) 113.97 0.000259 -0.01 113.96
215. A(C 2,C 33,C 32) 112.00 -0.000192 -0.05 111.95
216. A(C 2,C 33,C 28) 105.27 -0.000035 -0.07 105.20
217. A(C 32,C 33,H 70) 109.44 -0.000037 -0.06 109.38
218. A(C 28,C 33,H 70) 109.89 0.000149 -0.15 109.74
219. A(C 2,C 33,H 70) 105.92 -0.000172 0.31 106.23
220. A(C 35,C 34,C 36) 118.18 -0.000058 -0.05 118.12
221. A(C 31,C 34,C 36) 119.99 -0.000148 0.21 120.20
222. A(C 31,C 34,C 35) 121.12 0.000143 -0.09 121.02
223. A(C 10,C 35,C 34) 120.56 0.000099 0.23 120.79
224. A(C 6,C 35,C 34) 111.24 -0.000563 0.24 111.49
225. A(C 6,C 35,C 10) 122.88 0.000201 -0.07 122.81
226. A(C 37,C 36,C 41) 120.17 0.000016 0.01 120.18
227. A(C 34,C 36,C 41) 120.31 0.000090 -0.10 120.21
228. A(C 34,C 36,C 37) 119.50 -0.000111 0.08 119.58
229. A(C 36,C 37,C 38) 119.20 0.000050 -0.02 119.18
230. A(C 11,C 37,C 38) 120.32 -0.000039 0.01 120.33
231. A(C 11,C 37,C 36) 119.87 -0.000044 0.07 119.94
232. A(C 37,C 38,C 39) 119.89 -0.000057 0.03 119.92
233. A(C 14,C 38,C 39) 119.28 0.000018 -0.00 119.28
234. A(C 14,C 38,C 37) 120.64 0.000032 -0.02 120.62
235. A(C 38,C 39,C 40) 119.92 -0.000011 -0.02 119.90
236. A(C 17,C 39,C 40) 120.18 0.000035 0.02 120.20
237. A(C 17,C 39,C 38) 119.70 -0.000023 -0.00 119.70
238. A(C 39,C 40,C 41) 120.11 0.000082 0.01 120.12
239. A(C 20,C 40,C 41) 119.54 0.000002 0.01 119.55
240. A(C 20,C 40,C 39) 120.22 -0.000087 -0.01 120.21
241. A(C 40,C 41,C 42) 120.25 -0.000052 0.06 120.31
242. A(C 36,C 41,C 42) 119.51 0.000142 -0.07 119.44
243. A(C 36,C 41,C 40) 120.22 -0.000087 -0.00 120.22
244. A(C 30,C 42,C 41) 121.36 0.000054 0.06 121.42
245. A(C 22,C 42,C 41) 119.55 0.000057 -0.10 119.45
246. A(C 22,C 42,C 30) 119.09 -0.000111 0.03 119.12
247. D(C 2,C 1,C 0,C 27) 4.18 0.000274 -0.22 3.96
248. D(H 44,C 1,C 0,C 27) -168.41 0.000874 -1.00 -169.41
249. D(H 44,C 1,C 0,H 43) 4.59 0.000591 -0.73 3.86
250. D(C 2,C 1,C 0,H 43) 177.18 -0.000009 0.05 177.22
251. D(C 3,C 2,C 1,H 44) -25.04 -0.001041 1.30 -23.73
252. D(C 33,C 2,C 1,C 0) 39.33 -0.000166 0.16 39.49
253. D(C 33,C 2,C 1,H 44) -147.85 -0.000754 0.92 -146.92
254. D(H 45,C 2,C 1,H 44) 96.42 -0.001162 1.30 97.72
255. D(H 45,C 2,C 1,C 0) -76.40 -0.000574 0.54 -75.87
256. D(C 3,C 2,C 1,C 0) 162.14 -0.000453 0.54 162.68
257. D(H 46,C 3,C 2,C 33) -179.98 0.000443 -0.48 -180.46
258. D(C 4,C 3,C 2,C 33) -59.10 0.000056 -0.12 -59.22
259. D(C 4,C 3,C 2,C 1) -178.88 0.000425 -0.56 -179.45
260. D(H 47,C 3,C 2,C 33) 60.57 0.000387 -0.38 60.19
261. D(H 46,C 3,C 2,C 1) 60.24 0.000811 -0.92 59.32
262. D(H 47,C 3,C 2,H 45) 179.80 0.000863 -0.91 178.89
263. D(C 4,C 3,C 2,H 45) 60.13 0.000532 -0.65 59.48
264. D(H 47,C 3,C 2,C 1) -59.22 0.000756 -0.82 -60.03
265. D(H 46,C 3,C 2,H 45) -60.74 0.000918 -1.01 -61.75
266. D(H 48,C 4,C 3,C 2) -45.68 0.001652 -1.93 -47.60
267. D(C 5,C 4,C 3,C 2) 71.26 0.001088 -1.06 70.20
268. D(H 48,C 4,C 3,H 47) -164.50 0.001598 -2.03 -166.53
269. D(H 49,C 4,C 3,C 2) -164.06 0.002204 -2.55 -166.61
270. D(H 49,C 4,C 3,H 46) -42.22 0.002130 -2.56 -44.78
271. D(H 49,C 4,C 3,H 47) 77.11 0.002150 -2.65 74.46
272. D(C 5,C 4,C 3,H 46) -166.90 0.001014 -1.07 -167.97
273. D(C 5,C 4,C 3,H 47) -47.57 0.001034 -1.16 -48.73
274. D(H 48,C 4,C 3,H 46) 76.16 0.001578 -1.94 74.22
275. D(C 6,C 5,C 4,H 48) -94.24 -0.001699 1.57 -92.66
276. D(C 6,C 5,C 4,H 49) 26.78 -0.001628 1.58 28.36
277. D(C 6,C 5,C 4,C 3) 150.83 -0.000843 0.54 151.37
278. D(C 32,C 5,C 4,H 48) 50.24 -0.001505 1.90 52.15
279. D(C 32,C 5,C 4,H 49) 171.26 -0.001435 1.91 173.17
280. D(C 32,C 5,C 4,C 3) -64.69 -0.000650 0.87 -63.82
281. D(C 35,C 6,C 5,C 4) 77.67 -0.001459 1.52 79.18
282. D(C 35,C 6,C 5,C 32) -64.80 -0.001113 0.99 -63.81
283. D(C 7,C 6,C 5,C 4) -141.73 -0.003434 3.84 -137.89
284. D(C 7,C 6,C 5,C 32) 75.80 -0.003089 3.31 79.11
285. D(H 51,C 7,C 6,C 35) 54.94 0.000447 -0.64 54.31
286. D(H 50,C 7,C 6,C 5) 36.45 0.002098 -2.61 33.84
287. D(C 8,C 7,C 6,C 35) -65.57 0.000181 -0.22 -65.79
288. D(C 8,C 7,C 6,C 5) 152.70 0.002049 -2.44 150.26
289. D(H 51,C 7,C 6,C 5) -86.79 0.002314 -2.85 -89.65
290. D(H 50,C 7,C 6,C 35) 178.18 0.000231 -0.39 177.80
291. D(H 53,C 8,C 7,H 51) -172.11 -0.000338 0.25 -171.86
292. D(H 53,C 8,C 7,H 50) 67.20 -0.000151 0.06 67.26
293. D(H 52,C 8,C 7,H 51) 69.62 -0.000397 0.35 69.97
294. D(H 52,C 8,C 7,C 6) -167.67 0.000005 -0.08 -167.75
295. D(H 52,C 8,C 7,H 50) -51.07 -0.000211 0.16 -50.91
296. D(C 9,C 8,C 7,H 51) -52.57 -0.000250 0.20 -52.37
297. D(H 53,C 8,C 7,C 6) -49.41 0.000065 -0.18 -49.58
298. D(C 9,C 8,C 7,H 50) -173.26 -0.000063 0.01 -173.25
299. D(C 9,C 8,C 7,C 6) 70.14 0.000153 -0.22 69.91
300. D(H 55,C 9,C 8,H 53) -61.35 -0.001762 2.10 -59.26
301. D(H 55,C 9,C 8,C 7) -179.18 -0.001781 2.08 -177.09
302. D(H 55,C 9,C 8,H 52) 57.00 -0.001632 1.90 58.91
303. D(H 54,C 9,C 8,H 52) -59.42 -0.001594 1.96 -57.46
304. D(H 54,C 9,C 8,H 53) -177.78 -0.001724 2.15 -175.63
305. D(C 10,C 9,C 8,H 53) 70.37 -0.001313 1.60 71.97
306. D(H 54,C 9,C 8,C 7) 64.39 -0.001743 2.14 66.53
307. D(C 10,C 9,C 8,H 52) -171.27 -0.001184 1.41 -169.86
308. D(C 10,C 9,C 8,C 7) -47.45 -0.001332 1.59 -45.87
309. D(C 11,C 10,C 9,C 8) 178.11 0.000659 -0.59 177.52
310. D(C 11,C 10,C 9,H 54) 63.57 0.000935 -1.00 62.57
311. D(C 35,C 10,C 9,H 55) 147.45 0.002686 -3.27 144.18
312. D(C 35,C 10,C 9,C 8) 17.99 0.002256 -2.73 15.26
313. D(C 11,C 10,C 9,H 55) -52.43 0.001089 -1.13 -53.56
314. D(C 35,C 10,C 9,H 54) -96.55 0.002532 -3.14 -99.69
315. D(C 37,C 11,C 10,C 35) 19.47 0.001973 -2.29 17.19
316. D(C 37,C 11,C 10,C 9) -140.49 0.003618 -4.46 -144.95
317. D(C 12,C 11,C 10,C 35) -160.74 0.000707 -0.79 -161.53
318. D(C 12,C 11,C 10,C 9) 39.29 0.002352 -2.96 36.33
319. D(H 57,C 12,C 11,C 37) 146.72 -0.000115 0.11 146.82
320. D(H 57,C 12,C 11,C 10) -33.06 0.001172 -1.39 -34.45
321. D(H 56,C 12,C 11,C 37) -98.64 -0.000261 0.26 -98.38
322. D(H 56,C 12,C 11,C 10) 81.58 0.001026 -1.24 80.34
323. D(C 13,C 12,C 11,C 37) 22.26 -0.000211 0.25 22.51
324. D(C 13,C 12,C 11,C 10) -157.52 0.001076 -1.25 -158.77
325. D(H 59,C 13,C 12,H 56) -22.39 0.000705 -0.86 -23.25
326. D(H 58,C 13,C 12,H 57) -22.74 0.000616 -0.78 -23.53
327. D(H 58,C 13,C 12,H 56) -138.76 0.000693 -0.85 -139.61
328. D(H 58,C 13,C 12,C 11) 101.91 0.000667 -0.81 101.10
329. D(H 59,C 13,C 12,C 11) -141.72 0.000679 -0.82 -142.54
330. D(C 14,C 13,C 12,H 57) -145.10 0.000458 -0.65 -145.75
331. D(C 14,C 13,C 12,H 56) 98.88 0.000535 -0.72 98.16
332. D(H 59,C 13,C 12,H 57) 93.63 0.000628 -0.79 92.83
333. D(C 14,C 13,C 12,C 11) -20.45 0.000509 -0.67 -21.12
334. D(C 38,C 14,C 13,H 58) -113.63 -0.000615 0.79 -112.84
335. D(C 38,C 14,C 13,H 59) 131.68 -0.000588 0.76 132.44
336. D(C 15,C 14,C 13,H 58) 63.80 -0.000551 0.72 64.52
337. D(C 15,C 14,C 13,H 59) -50.89 -0.000524 0.68 -50.21
338. D(C 38,C 14,C 13,C 12) 9.91 -0.000522 0.70 10.61
339. D(C 15,C 14,C 13,C 12) -172.66 -0.000458 0.62 -172.04
340. D(H 60,C 15,C 14,C 38) 178.51 -0.000068 0.07 178.59
341. D(H 60,C 15,C 14,C 13) 1.01 -0.000130 0.15 1.16
342. D(C 16,C 15,C 14,C 38) -2.02 -0.000081 0.09 -1.93
343. D(C 16,C 15,C 14,C 13) -179.53 -0.000143 0.17 -179.36
344. D(H 61,C 16,C 15,C 14) -177.95 0.000123 -0.14 -178.10
345. D(C 17,C 16,C 15,H 60) -178.22 -0.000006 -0.01 -178.23
346. D(C 17,C 16,C 15,C 14) 2.32 0.000007 -0.02 2.30
347. D(H 61,C 16,C 15,H 60) 1.51 0.000110 -0.13 1.38
348. D(C 39,C 17,C 16,H 61) -178.88 -0.000002 -0.00 -178.88
349. D(C 39,C 17,C 16,C 15) 0.85 0.000113 -0.12 0.73
350. D(C 18,C 17,C 16,H 61) 2.67 0.000165 -0.20 2.46
351. D(C 18,C 17,C 16,C 15) -177.60 0.000280 -0.32 -177.93
352. D(H 63,C 18,C 17,C 39) 132.10 0.000521 -0.64 131.45
353. D(H 62,C 18,C 17,C 39) -113.92 0.000513 -0.63 -114.55
354. D(H 62,C 18,C 17,C 16) 64.48 0.000340 -0.43 64.05
355. D(H 63,C 18,C 17,C 16) -49.51 0.000348 -0.44 -49.95
356. D(C 19,C 18,C 17,C 39) 7.78 0.000376 -0.49 7.29
357. D(C 19,C 18,C 17,C 16) -173.82 0.000204 -0.28 -174.11
358. D(H 65,C 19,C 18,H 63) 119.86 -0.000172 0.22 120.08
359. D(H 65,C 19,C 18,C 17) -116.74 -0.000015 0.05 -116.69
360. D(H 64,C 19,C 18,H 63) 3.75 -0.000166 0.21 3.96
361. D(H 64,C 19,C 18,H 62) -112.34 -0.000161 0.20 -112.14
362. D(H 64,C 19,C 18,C 17) 127.15 -0.000010 0.05 127.19
363. D(C 20,C 19,C 18,H 63) -119.48 -0.000274 0.33 -119.16
364. D(H 65,C 19,C 18,H 62) 3.77 -0.000166 0.21 3.98
365. D(C 20,C 19,C 18,H 62) 124.43 -0.000269 0.31 124.74
366. D(C 20,C 19,C 18,C 17) 3.91 -0.000118 0.16 4.07
367. D(C 40,C 20,C 19,H 65) 108.97 -0.000276 0.32 109.30
368. D(C 40,C 20,C 19,H 64) -137.02 -0.000289 0.34 -136.68
369. D(C 40,C 20,C 19,C 18) -12.89 -0.000169 0.21 -12.68
370. D(C 21,C 20,C 19,H 65) -68.38 -0.000196 0.22 -68.15
371. D(C 21,C 20,C 19,H 64) 45.64 -0.000209 0.24 45.88
372. D(C 21,C 20,C 19,C 18) 169.76 -0.000088 0.11 169.87
373. D(C 22,C 21,C 20,C 19) 174.28 0.000026 -0.02 174.27
374. D(H 66,C 21,C 20,C 40) 179.59 0.000174 -0.21 179.38
375. D(H 66,C 21,C 20,C 19) -3.00 0.000092 -0.11 -3.11
376. D(C 22,C 21,C 20,C 40) -3.12 0.000108 -0.12 -3.24
377. D(C 42,C 22,C 21,H 66) 177.43 -0.000298 0.34 177.77
378. D(C 42,C 22,C 21,C 20) 0.11 -0.000233 0.24 0.35
379. D(C 23,C 22,C 21,H 66) 0.49 -0.000327 0.34 0.84
380. D(C 23,C 22,C 21,C 20) -176.84 -0.000263 0.25 -176.58
381. D(H 67,C 23,C 22,C 42) -178.25 0.000224 -0.28 -178.53
382. D(H 67,C 23,C 22,C 21) -1.38 0.000252 -0.29 -1.67
383. D(C 24,C 23,C 22,C 42) -2.75 0.000237 -0.25 -3.00
384. D(C 24,C 23,C 22,C 21) 174.12 0.000266 -0.26 173.86
385. D(C 29,C 24,C 23,H 67) 178.44 -0.000334 0.38 178.82
386. D(C 29,C 24,C 23,C 22) 2.95 -0.000347 0.35 3.30
387. D(C 25,C 24,C 23,H 67) 1.89 -0.000476 0.52 2.41
388. D(C 25,C 24,C 23,C 22) -173.60 -0.000489 0.49 -173.11
389. D(H 68,C 25,C 24,C 29) 177.59 0.000274 -0.32 177.27
390. D(H 68,C 25,C 24,C 23) -5.87 0.000413 -0.46 -6.33
391. D(C 26,C 25,C 24,C 29) -6.68 0.000195 -0.21 -6.89
392. D(C 26,C 25,C 24,C 23) 169.86 0.000334 -0.35 169.51
393. D(H 69,C 26,C 25,H 68) -0.53 -0.000338 0.39 -0.14
394. D(H 69,C 26,C 25,C 24) -176.17 -0.000258 0.29 -175.89
395. D(C 27,C 26,C 25,H 68) 178.19 -0.000326 0.34 178.53
396. D(C 27,C 26,C 25,C 24) 2.54 -0.000246 0.23 2.78
397. D(C 28,C 27,C 26,H 69) -175.97 0.000071 -0.07 -176.04
398. D(C 28,C 27,C 26,C 25) 5.30 0.000059 -0.02 5.28
399. D(C 0,C 27,C 26,H 69) 13.38 0.000429 -0.50 12.88
400. D(C 0,C 27,C 26,C 25) -165.35 0.000416 -0.45 -165.80
401. D(C 28,C 27,C 0,H 43) 165.72 0.000152 -0.19 165.53
402. D(C 28,C 27,C 0,C 1) -21.08 -0.000125 0.08 -21.00
403. D(C 26,C 27,C 0,H 43) -23.52 -0.000192 0.23 -23.29
404. D(C 26,C 27,C 0,C 1) 149.68 -0.000468 0.50 150.19
405. D(C 33,C 28,C 27,C 26) 177.54 -0.000009 -0.06 177.49
406. D(C 33,C 28,C 27,C 0) -11.20 -0.000310 0.30 -10.90
407. D(C 29,C 28,C 27,C 26) -9.16 0.000178 -0.22 -9.38
408. D(C 29,C 28,C 27,C 0) 162.10 -0.000123 0.13 162.23
409. D(C 30,C 29,C 28,C 33) 4.36 -0.000191 0.26 4.62
410. D(C 30,C 29,C 28,C 27) -168.61 -0.000415 0.42 -168.19
411. D(C 24,C 29,C 28,C 33) 177.94 -0.000005 0.07 178.01
412. D(C 24,C 29,C 28,C 27) 4.97 -0.000229 0.24 5.21
413. D(C 30,C 29,C 24,C 25) 176.55 0.000230 -0.23 176.31
414. D(C 30,C 29,C 24,C 23) -0.15 0.000081 -0.08 -0.23
415. D(C 28,C 29,C 24,C 25) 2.94 0.000052 -0.04 2.91
416. D(C 28,C 29,C 24,C 23) -173.76 -0.000097 0.12 -173.64
417. D(C 42,C 30,C 29,C 28) 170.56 0.000470 -0.52 170.04
418. D(C 42,C 30,C 29,C 24) -2.85 0.000288 -0.33 -3.18
419. D(C 31,C 30,C 29,C 28) -5.11 0.000070 -0.10 -5.21
420. D(C 31,C 30,C 29,C 24) -178.53 -0.000112 0.09 -178.43
421. D(C 34,C 31,C 30,C 42) -0.04 0.000224 -0.21 -0.25
422. D(C 34,C 31,C 30,C 29) 175.63 0.000636 -0.65 174.98
423. D(C 32,C 31,C 30,C 42) -179.55 -0.000566 0.68 -178.86
424. D(C 32,C 31,C 30,C 29) -3.89 -0.000154 0.25 -3.64
425. D(C 33,C 32,C 31,C 34) -165.53 -0.000371 0.26 -165.27
426. D(C 33,C 32,C 31,C 30) 13.97 0.000448 -0.67 13.29
427. D(C 5,C 32,C 31,C 34) -16.67 -0.000199 0.67 -16.00
428. D(C 5,C 32,C 31,C 30) 162.83 0.000621 -0.27 162.56
429. D(C 33,C 32,C 5,C 6) -157.93 0.001040 -0.92 -158.85
430. D(C 33,C 32,C 5,C 4) 52.42 0.000860 -0.67 51.75
431. D(C 31,C 32,C 5,C 6) 52.20 0.001064 -1.25 50.95
432. D(C 31,C 32,C 5,C 4) -97.46 0.000884 -1.00 -98.46
433. D(H 70,C 33,C 32,C 5) 77.25 -0.000510 0.38 77.63
434. D(C 28,C 33,C 32,C 31) -14.09 -0.000603 0.81 -13.27
435. D(C 28,C 33,C 32,C 5) -159.26 -0.000157 0.20 -159.07
436. D(C 2,C 33,C 32,C 5) -39.90 -0.000158 0.10 -39.80
437. D(H 70,C 33,C 28,C 29) 127.89 0.000644 -0.70 127.19
438. D(H 70,C 33,C 28,C 27) -58.70 0.000863 -0.90 -59.60
439. D(C 32,C 33,C 28,C 29) 4.65 0.000391 -0.55 4.10
440. D(C 32,C 33,C 28,C 27) 178.06 0.000609 -0.75 177.31
441. D(C 2,C 33,C 28,C 29) -118.46 0.000496 -0.45 -118.91
442. D(C 2,C 33,C 28,C 27) 54.94 0.000715 -0.65 54.29
443. D(H 70,C 33,C 2,H 45) 164.07 -0.000357 0.50 164.57
444. D(H 70,C 33,C 2,C 3) -77.94 -0.000395 0.40 -77.54
445. D(H 70,C 33,C 2,C 1) 50.44 -0.000175 0.23 50.67
446. D(C 32,C 33,C 2,H 45) -76.69 -0.000615 0.58 -76.11
447. D(C 32,C 33,C 2,C 3) 41.30 -0.000653 0.48 41.77
448. D(C 2,C 33,C 32,C 31) 105.28 -0.000604 0.71 106.00
449. D(C 32,C 33,C 2,C 1) 169.67 -0.000433 0.31 169.98
450. D(C 28,C 33,C 2,H 45) 47.67 -0.000434 0.57 48.24
451. D(C 28,C 33,C 2,C 3) 165.66 -0.000472 0.47 166.13
452. D(H 70,C 33,C 32,C 31) -137.57 -0.000955 1.00 -136.57
453. D(C 28,C 33,C 2,C 1) -65.96 -0.000251 0.30 -65.66
454. D(C 36,C 34,C 31,C 32) -177.49 0.000489 -0.60 -178.09
455. D(C 36,C 34,C 31,C 30) 3.01 -0.000326 0.33 3.34
456. D(C 35,C 34,C 31,C 32) -7.39 0.000060 -0.04 -7.43
457. D(C 35,C 34,C 31,C 30) 173.12 -0.000755 0.89 174.01
458. D(C 10,C 35,C 34,C 31) -156.35 0.000920 -1.17 -157.52
459. D(C 6,C 35,C 34,C 36) 168.88 -0.000050 0.22 169.10
460. D(C 6,C 35,C 34,C 31) -1.40 0.000381 -0.37 -1.76
461. D(C 34,C 35,C 10,C 11) -25.26 -0.001695 1.91 -23.35
462. D(C 34,C 35,C 10,C 9) 135.96 -0.003099 3.80 139.76
463. D(C 6,C 35,C 10,C 11) -177.24 -0.000895 0.88 -176.35
464. D(C 6,C 35,C 10,C 9) -16.02 -0.002298 2.77 -13.24
465. D(C 34,C 35,C 6,C 7) -111.69 0.001677 -2.10 -113.79
466. D(C 34,C 35,C 6,C 5) 34.96 -0.000191 0.06 35.02
467. D(C 10,C 35,C 6,C 7) 42.58 0.001085 -1.16 41.42
468. D(C 10,C 35,C 34,C 36) 13.92 0.000489 -0.58 13.35
469. D(C 10,C 35,C 6,C 5) -170.77 -0.000783 1.00 -169.78
470. D(C 41,C 36,C 34,C 35) -175.31 0.000640 -0.78 -176.09
471. D(C 41,C 36,C 34,C 31) -4.92 0.000243 -0.26 -5.18
472. D(C 37,C 36,C 34,C 35) 3.24 0.000400 -0.45 2.78
473. D(C 37,C 36,C 34,C 31) 173.63 0.000003 0.07 173.70
474. D(C 38,C 37,C 36,C 34) -179.76 0.000216 -0.28 -180.04
475. D(C 11,C 37,C 36,C 41) 169.86 -0.000262 0.41 170.26
476. D(C 11,C 37,C 36,C 34) -8.69 -0.000023 0.09 -8.60
477. D(C 38,C 37,C 11,C 12) -11.63 -0.000118 0.20 -11.42
478. D(C 38,C 37,C 11,C 10) 168.15 -0.001419 1.69 169.84
479. D(C 36,C 37,C 11,C 12) 177.40 0.000116 -0.17 177.24
480. D(C 38,C 37,C 36,C 41) -1.22 -0.000022 0.04 -1.18
481. D(C 36,C 37,C 11,C 10) -2.82 -0.001185 1.32 -1.50
482. D(C 39,C 38,C 37,C 36) -4.47 -0.000003 0.01 -4.46
483. D(C 39,C 38,C 37,C 11) -175.50 0.000238 -0.37 -175.87
484. D(C 14,C 38,C 37,C 36) 170.50 -0.000098 0.17 170.67
485. D(C 14,C 38,C 37,C 11) -0.53 0.000143 -0.20 -0.73
486. D(C 39,C 38,C 14,C 15) -1.38 0.000031 -0.02 -1.40
487. D(C 39,C 38,C 14,C 13) 175.99 0.000095 -0.10 175.89
488. D(C 37,C 38,C 14,C 15) -176.38 0.000130 -0.18 -176.56
489. D(C 37,C 38,C 14,C 13) 0.99 0.000194 -0.26 0.72
490. D(C 40,C 39,C 38,C 14) -170.30 0.000076 -0.15 -170.45
491. D(C 17,C 39,C 38,C 37) 179.53 -0.000007 0.04 179.57
492. D(C 17,C 39,C 38,C 14) 4.49 0.000087 -0.13 4.37
493. D(C 40,C 39,C 17,C 18) -11.09 -0.000327 0.43 -10.67
494. D(C 40,C 39,C 17,C 16) 170.55 -0.000150 0.22 170.77
495. D(C 38,C 39,C 17,C 18) 174.13 -0.000336 0.40 174.53
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000018 0.01 4.75
497. D(C 38,C 39,C 17,C 16) -4.23 -0.000159 0.19 -4.04
498. D(C 41,C 40,C 20,C 21) 3.54 0.000099 -0.11 3.42
499. D(C 41,C 40,C 20,C 19) -173.75 0.000183 -0.21 -173.96
500. D(C 39,C 40,C 20,C 21) -172.35 0.000145 -0.20 -172.55
501. D(C 39,C 40,C 20,C 19) 10.37 0.000229 -0.30 10.07
502. D(C 41,C 40,C 39,C 38) 0.76 0.000070 -0.08 0.68
503. D(C 41,C 40,C 39,C 17) -174.00 0.000062 -0.11 -174.11
504. D(C 20,C 40,C 39,C 38) 176.63 0.000020 0.00 176.63
505. D(C 20,C 40,C 39,C 17) 1.86 0.000012 -0.02 1.84
506. D(C 42,C 41,C 40,C 39) 174.92 -0.000224 0.28 175.21
507. D(C 42,C 41,C 40,C 20) -0.97 -0.000171 0.20 -0.77
508. D(C 36,C 41,C 40,C 39) -6.50 -0.000092 0.14 -6.37
509. D(C 36,C 41,C 40,C 20) 177.61 -0.000038 0.05 177.66
510. D(C 42,C 41,C 36,C 37) -174.67 0.000198 -0.27 -174.94
511. D(C 42,C 41,C 36,C 34) 3.87 -0.000045 0.06 3.93
512. D(C 40,C 41,C 36,C 37) 6.74 0.000069 -0.12 6.63
513. D(C 40,C 41,C 36,C 34) -174.72 -0.000174 0.21 -174.51
514. D(C 30,C 42,C 41,C 36) -0.85 -0.000042 0.05 -0.80
515. D(C 22,C 42,C 41,C 40) -2.01 0.000043 -0.07 -2.08
516. D(C 22,C 42,C 41,C 36) 179.40 -0.000085 0.07 179.48
517. D(C 41,C 42,C 30,C 31) -1.01 -0.000043 0.03 -0.98
518. D(C 41,C 42,C 30,C 29) -176.68 -0.000443 0.45 -176.23
519. D(C 22,C 42,C 30,C 31) 178.73 -0.000001 0.01 178.74
520. D(C 22,C 42,C 30,C 29) 3.06 -0.000400 0.43 3.49
521. D(C 41,C 42,C 22,C 23) 179.42 0.000187 -0.18 179.24
522. D(C 41,C 42,C 22,C 21) 2.45 0.000154 -0.15 2.30
523. D(C 30,C 42,C 22,C 23) -0.33 0.000145 -0.15 -0.48
524. D(C 30,C 42,C 41,C 40) 177.74 0.000086 -0.10 177.64
525. D(C 30,C 42,C 22,C 21) -177.30 0.000112 -0.12 -177.42
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 20 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.914144 -2.473354 4.349334
C 5.816316 -1.401107 3.555473
C 7.068543 -0.651313 3.167269
C 7.005615 0.296059 1.970601
C 8.404234 0.919650 1.776999
C 9.269329 -0.213295 1.279129
C 10.400975 -0.114841 0.453667
C 10.743994 -1.019513 -0.700130
C 11.524501 -0.043082 -1.602108
C 12.870893 0.306301 -0.974739
C 12.779848 0.644703 0.496720
C 13.904171 0.943449 1.275733
C 15.030172 1.716773 0.649488
C 16.390456 1.585867 1.329772
C 16.346823 1.136650 2.761546
C 17.531618 1.163501 3.473997
C 17.572878 0.752480 4.792971
C 16.439407 0.260977 5.414514
C 16.560070 -0.118423 6.862789
C 15.335191 -0.788456 7.490248
C 14.186432 -1.077185 6.565031
C 13.172808 -1.857657 7.039208
C 11.991643 -2.094149 6.299595
C 10.940236 -2.835936 6.832461
C 9.726529 -2.963761 6.156986
C 8.590600 -3.588348 6.730476
C 7.361990 -3.515121 6.138667
C 7.208821 -2.858056 4.901303
C 8.340012 -2.392010 4.254463
C 9.600904 -2.376161 4.865923
C 10.688373 -1.671497 4.283103
C 10.537334 -1.054845 2.995344
C 9.351089 -1.221354 2.303768
C 8.121201 -1.757253 2.922422
C 11.645079 -0.239742 2.473007
C 11.606315 0.290344 1.155938
C 12.841911 -0.133588 3.192692
C 13.950389 0.545597 2.615409
C 15.181572 0.650706 3.366695
C 15.241828 0.165105 4.694159
C 14.108291 -0.524964 5.259756
C 12.956830 -0.726935 4.493833
C 11.873794 -1.495380 5.011645
H 5.036331 -3.007545 4.683374
H 4.859765 -0.991581 3.267825
H 7.370929 -0.058196 4.045917
H 6.260308 1.079089 2.124981
H 6.726633 -0.271973 1.079769
H 8.753704 1.268933 2.756307
H 8.392712 1.772886 1.099981
H 9.838885 -1.357988 -1.207596
H 11.344061 -1.894023 -0.435095
H 11.686404 -0.446943 -2.603758
H 10.916220 0.860042 -1.698147
H 13.470551 -0.614755 -0.973416
H 13.401737 1.035692 -1.586649
H 14.721590 2.769100 0.672118
H 15.127229 1.442184 -0.400665
H 17.023191 0.883457 0.776420
H 16.897387 2.554375 1.293760
H 18.432011 1.518696 2.992415
H 18.500357 0.808548 5.345475
H 16.784422 0.801373 7.413067
H 17.436297 -0.763305 6.974259
H 15.630351 -1.726180 7.968146
H 14.945392 -0.146441 8.287182
H 13.243712 -2.283166 8.031334
H 11.044327 -3.260129 7.821395
H 8.704917 -4.071227 7.690639
H 6.493361 -3.940057 6.621677
H 7.652746 -2.481211 2.237528
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.176112 -4.673962 8.219050
1 C 6.0000 0 12.011 10.991244 -2.647708 6.718870
2 C 6.0000 0 12.011 13.357610 -1.230804 5.985271
3 C 6.0000 0 12.011 13.238694 0.559470 3.723896
4 C 6.0000 0 12.011 15.881700 1.737887 3.358042
5 C 6.0000 0 12.011 17.516494 -0.403070 2.417204
6 C 6.0000 0 12.011 19.654995 -0.217018 0.857306
7 C 6.0000 0 12.011 20.303207 -1.926600 -1.323053
8 C 6.0000 0 12.011 21.778151 -0.081413 -3.027545
9 C 6.0000 0 12.011 24.322463 0.578825 -1.841989
10 C 6.0000 0 12.011 24.150412 1.218312 0.938666
11 C 6.0000 0 12.011 26.275076 1.782860 2.410787
12 C 6.0000 0 12.011 28.402910 3.244230 1.227354
13 C 6.0000 0 12.011 30.973474 2.996854 2.512904
14 C 6.0000 0 12.011 30.891018 2.147958 5.218565
15 C 6.0000 0 12.011 33.129958 2.198698 6.564902
16 C 6.0000 0 12.011 33.207926 1.421981 9.057403
17 C 6.0000 0 12.011 31.065976 0.493175 10.231948
18 C 6.0000 0 12.011 31.293998 -0.223786 12.968791
19 C 6.0000 0 12.011 28.979310 -1.489965 14.154517
20 C 6.0000 0 12.011 26.808470 -2.035586 12.406111
21 C 6.0000 0 12.011 24.892999 -3.510463 13.302176
22 C 6.0000 0 12.011 22.660921 -3.957368 11.904509
23 C 6.0000 0 12.011 20.674050 -5.359143 12.911479
24 C 6.0000 0 12.011 18.380476 -5.600697 11.635017
25 C 6.0000 0 12.011 16.233881 -6.780996 12.718756
26 C 6.0000 0 12.011 13.912145 -6.642616 11.600399
27 C 6.0000 0 12.011 13.622698 -5.400943 9.262121
28 C 6.0000 0 12.011 15.760338 -4.520244 8.039770
29 C 6.0000 0 12.011 18.143080 -4.490293 9.195262
30 C 6.0000 0 12.011 20.198097 -3.158672 8.093892
31 C 6.0000 0 12.011 19.912675 -1.993369 5.660380
32 C 6.0000 0 12.011 17.670997 -2.308024 4.353491
33 C 6.0000 0 12.011 15.346846 -3.320728 5.522578
34 C 6.0000 0 12.011 22.006010 -0.453047 4.673306
35 C 6.0000 0 12.011 21.932756 0.548671 2.184405
36 C 6.0000 0 12.011 24.267694 -0.252445 6.033314
37 C 6.0000 0 12.011 26.362414 1.031029 4.942406
38 C 6.0000 0 12.011 28.689013 1.229656 6.362132
39 C 6.0000 0 12.011 28.802880 0.312004 8.870675
40 C 6.0000 0 12.011 26.660806 -0.992038 9.939498
41 C 6.0000 0 12.011 24.484860 -1.373709 8.492113
42 C 6.0000 0 12.011 22.438219 -2.825859 9.470637
43 H 1.0000 0 1.008 9.517287 -5.683437 8.850294
44 H 1.0000 0 1.008 9.183625 -1.873817 6.175294
45 H 1.0000 0 1.008 13.929038 -0.109974 7.645675
46 H 1.0000 0 1.008 11.830268 2.039183 4.015633
47 H 1.0000 0 1.008 12.711494 -0.513955 2.040467
48 H 1.0000 0 1.008 16.542104 2.397936 5.208666
49 H 1.0000 0 1.008 15.859928 3.350269 2.078663
50 H 1.0000 0 1.008 18.592798 -2.566226 -2.282026
51 H 1.0000 0 1.008 21.437168 -3.579185 -0.822211
52 H 1.0000 0 1.008 22.084103 -0.844600 -4.920389
53 H 1.0000 0 1.008 20.628667 1.625243 -3.209034
54 H 1.0000 0 1.008 25.455652 -1.161720 -1.839490
55 H 1.0000 0 1.008 25.325613 1.957175 -2.998333
56 H 1.0000 0 1.008 27.819774 5.232841 1.270118
57 H 1.0000 0 1.008 28.586321 2.725333 -0.757147
58 H 1.0000 0 1.008 32.169170 1.669492 1.467221
59 H 1.0000 0 1.008 31.931434 4.827069 2.444852
60 H 1.0000 0 1.008 34.831454 2.869920 5.654844
61 H 1.0000 0 1.008 34.960608 1.527934 10.101483
62 H 1.0000 0 1.008 31.717961 1.514376 14.008667
63 H 1.0000 0 1.008 32.949826 -1.442438 13.179439
64 H 1.0000 0 1.008 29.537083 -3.262007 15.057614
65 H 1.0000 0 1.008 28.242698 -0.276733 15.660504
66 H 1.0000 0 1.008 25.026989 -4.314558 15.177022
67 H 1.0000 0 1.008 20.870754 -6.160751 14.780294
68 H 1.0000 0 1.008 16.449909 -7.693504 14.533202
69 H 1.0000 0 1.008 12.270675 -7.445628 12.513156
70 H 1.0000 0 1.008 14.461594 -4.688809 4.228316
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:24.718
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.94372731801890
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2734664 -0.108273E+03 0.495E-01 0.06 0.0 T
2 -108.1477874 0.125679E+00 0.147E+00 0.58 1.0 T
3 -108.2764692 -0.128682E+00 0.374E-01 0.12 1.0 T
4 -108.2829263 -0.645714E-02 0.227E-01 0.06 1.0 T
5 -108.2852804 -0.235409E-02 0.163E-01 0.08 1.0 T
6 -108.2870424 -0.176199E-02 0.258E-02 0.08 1.0 T
7 -108.2869001 0.142357E-03 0.560E-02 0.08 1.0 T
8 -108.2870458 -0.145718E-03 0.236E-02 0.08 1.0 T
9 -108.2870696 -0.238497E-04 0.123E-02 0.08 1.0 T
10 -108.2870785 -0.884974E-05 0.432E-03 0.08 2.8 T
11 -108.2870796 -0.111234E-05 0.257E-04 0.08 46.1 T
12 -108.2870796 0.178876E-07 0.617E-04 0.08 19.2 T
13 -108.2870796 -0.204690E-07 0.135E-04 0.08 87.7 T
*** convergence criteria satisfied after 13 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6537265 -17.7888
... ... ... ...
94 2.0000 -0.3842202 -10.4552
95 2.0000 -0.3805000 -10.3539
96 2.0000 -0.3700737 -10.0702
97 2.0000 -0.3633733 -9.8879
98 2.0000 -0.3608914 -9.8204
99 2.0000 -0.3340595 -9.0902
100 1.6459 -0.3020084 -8.2181 (HOMO)
101 0.3541 -0.2990892 -8.1386 (LUMO)
102 -0.2712249 -7.3804
103 -0.2451040 -6.6696
104 -0.2343803 -6.3778
105 -0.2305503 -6.2736
... ... ...
200 0.7485733 20.3697
-------------------------------------------------------------
HL-Gap 0.0029192 Eh 0.0794 eV
Fermi-level -0.3005488 Eh -8.1783 eV
SCC (total) 0 d, 0 h, 0 min, 0.180 sec
SCC setup ... 0 min, 0.001 sec ( 0.347%)
Dispersion ... 0 min, 0.002 sec ( 0.884%)
classical contributions ... 0 min, 0.000 sec ( 0.196%)
integral evaluation ... 0 min, 0.020 sec ( 11.338%)
iterations ... 0 min, 0.080 sec ( 44.542%)
molecular gradient ... 0 min, 0.076 sec ( 42.181%)
printout ... 0 min, 0.001 sec ( 0.505%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.387610434963 Eh ::
:: gradient norm 0.032073359122 Eh/a0 ::
:: HOMO-LUMO gap 0.079435571872 eV ::
::.................................................::
:: SCC energy -108.287079589454 Eh ::
:: -> isotropic ES 0.005966888194 Eh ::
:: -> anisotropic ES 0.012161284561 Eh ::
:: -> anisotropic XC 0.047559023334 Eh ::
:: -> dispersion -0.113744679525 Eh ::
:: repulsion energy 1.898935841908 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.387610434963 Eh |
| GRADIENT NORM 0.032073359122 Eh/α |
| HOMO-LUMO GAP 0.079435571872 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:24.930
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.211 sec
* cpu-time: 0 d, 0 h, 0 min, 0.210 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.181 sec
* cpu-time: 0 d, 0 h, 0 min, 0.180 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.387610434960
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.387610435 Eh
Current gradient norm .... 0.032073359 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 .... 0.059957430
Lowest eigenvalues of augmented Hessian:
-0.256509647 -0.013237173 0.007882152 0.009718626 0.012009164
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 15.419004125
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0479639392 RMS(Int)= 0.0130931517
Iter 1: RMS(Cart)= 0.0013985601 RMS(Int)= 0.0005669674
Iter 2: RMS(Cart)= 0.0000818749 RMS(Int)= 0.0000370606
Iter 3: RMS(Cart)= 0.0000060497 RMS(Int)= 0.0000030069
Iter 4: RMS(Cart)= 0.0000004454 RMS(Int)= 0.0000002425
Iter 5: RMS(Cart)= 0.0000000345 RMS(Int)= 0.0000000189
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0044694911 0.0000050000 NO
RMS gradient 0.0009526688 0.0001000000 NO
MAX gradient 0.0064845026 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0737548269 0.0040000000 NO
........................................................
Max(Bonds) 0.0036 Max(Angles) 1.10
Max(Dihed) 4.23 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) 1.3377 0.000570 -0.0003 1.3374
2. B(C 2,C 1) 1.5103 0.000553 -0.0010 1.5093
3. B(C 3,C 2) 1.5276 0.000284 -0.0008 1.5268
4. B(C 4,C 3) 1.5435 0.001193 -0.0023 1.5412
5. B(C 5,C 4) 1.5099 0.000467 0.0020 1.5119
6. B(C 6,C 5) 1.4042 -0.006409 0.0036 1.4078
7. B(C 7,C 6) 1.5058 0.000757 -0.0036 1.5022
8. B(C 8,C 7) 1.5415 0.000518 0.0002 1.5417
9. B(C 9,C 8) 1.5259 0.000316 0.0010 1.5269
10. B(C 10,C 9) 1.5126 0.000161 0.0005 1.5131
11. B(C 11,C 10) 1.4001 0.000582 -0.0005 1.3996
12. B(C 12,C 11) 1.5027 -0.000105 0.0000 1.5027
13. B(C 13,C 12) 1.5265 -0.000020 -0.0001 1.5264
14. B(C 14,C 13) 1.5012 0.000056 -0.0001 1.5011
15. B(C 15,C 14) 1.3828 0.000308 0.0002 1.3830
16. B(C 16,C 15) 1.3821 -0.000442 -0.0002 1.3820
17. B(C 17,C 16) 1.3830 0.000454 0.0003 1.3833
18. B(C 18,C 17) 1.5020 -0.000067 0.0001 1.5021
19. B(C 19,C 18) 1.5307 -0.000044 -0.0000 1.5307
20. B(C 20,C 19) 1.5030 0.000038 0.0000 1.5030
21. B(C 21,C 20) 1.3643 0.000077 0.0004 1.3648
22. B(C 22,C 21) 1.4135 -0.000006 -0.0003 1.4133
23. B(C 23,C 22) 1.3927 0.000397 0.0002 1.3929
24. B(C 24,C 23) 1.3949 -0.000032 -0.0000 1.3949
25. B(C 25,C 24) 1.4175 0.000411 -0.0003 1.4172
26. B(C 26,C 25) 1.3657 0.000304 -0.0001 1.3656
27. B(C 27,C 26) 1.4093 0.000218 -0.0003 1.4090
28. B(C 27,C 0) 1.4591 0.000164 -0.0004 1.4587
29. B(C 28,C 27) 1.3839 -0.000869 0.0008 1.3847
30. B(C 29,C 28) 1.4014 0.000409 -0.0002 1.4012
31. B(C 29,C 24) 1.4240 -0.000307 0.0000 1.4240
32. B(C 30,C 29) 1.4209 -0.000374 0.0009 1.4218
33. B(C 31,C 30) 1.4358 0.001591 -0.0018 1.4340
34. B(C 32,C 31) 1.3832 -0.003601 0.0021 1.3853
35. B(C 32,C 5) 1.4397 0.001972 -0.0029 1.4368
36. B(C 33,C 32) 1.4773 -0.002198 0.0018 1.4792
37. B(C 33,C 28) 1.4917 -0.000824 0.0015 1.4932
38. B(C 33,C 2) 1.5463 -0.000118 -0.0016 1.5447
39. B(C 34,C 31) 1.4712 0.004570 -0.0011 1.4701
40. B(C 35,C 34) 1.4203 -0.002086 0.0001 1.4204
41. B(C 35,C 10) 1.3919 -0.002470 -0.0014 1.3905
42. B(C 35,C 6) 1.4527 0.001563 -0.0023 1.4504
43. B(C 36,C 34) 1.4006 -0.000645 -0.0008 1.3997
44. B(C 37,C 36) 1.4224 0.000771 0.0002 1.4226
45. B(C 37,C 11) 1.3983 -0.001089 -0.0003 1.3980
46. B(C 38,C 37) 1.4461 0.000456 0.0004 1.4465
47. B(C 38,C 14) 1.4001 -0.000316 -0.0002 1.3998
48. B(C 39,C 38) 1.4148 -0.000431 -0.0000 1.4147
49. B(C 39,C 17) 1.4008 -0.000254 -0.0003 1.4006
50. B(C 40,C 39) 1.4426 0.001087 0.0003 1.4429
51. B(C 40,C 20) 1.4194 0.000241 -0.0008 1.4187
52. B(C 41,C 40) 1.3976 -0.000525 0.0004 1.3980
53. B(C 41,C 36) 1.4347 0.000608 -0.0002 1.4345
54. B(C 42,C 41) 1.4253 0.001258 -0.0007 1.4246
55. B(C 42,C 30) 1.4025 -0.000416 0.0011 1.4036
56. B(C 42,C 22) 1.4252 0.000030 -0.0003 1.4249
57. B(H 43,C 0) 1.0805 -0.000007 -0.0000 1.0805
58. B(H 44,C 1) 1.0796 -0.000007 -0.0001 1.0795
59. B(H 45,C 2) 1.1024 0.000073 0.0002 1.1026
60. B(H 46,C 3) 1.0920 -0.000136 0.0001 1.0921
61. B(H 47,C 3) 1.0927 0.000080 0.0001 1.0929
62. B(H 48,C 4) 1.0969 0.000408 -0.0007 1.0962
63. B(H 49,C 4) 1.0893 -0.000282 0.0004 1.0897
64. B(H 50,C 7) 1.0915 -0.000103 -0.0002 1.0913
65. B(H 51,C 7) 1.0932 0.000334 -0.0003 1.0929
66. B(H 52,C 8) 1.0921 -0.000053 -0.0000 1.0921
67. B(H 53,C 8) 1.0931 0.000028 0.0002 1.0933
68. B(H 54,C 9) 1.0991 0.000096 -0.0000 1.0990
69. B(H 55,C 9) 1.0901 -0.000039 0.0002 1.0903
70. B(H 56,C 12) 1.0969 0.000015 -0.0000 1.0968
71. B(H 57,C 12) 1.0898 -0.000047 0.0001 1.0899
72. B(H 58,C 13) 1.0954 0.000000 0.0001 1.0955
73. B(H 59,C 13) 1.0937 0.000015 -0.0001 1.0937
74. B(H 60,C 15) 1.0811 0.000026 -0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000009 0.0000 1.0810
76. B(H 62,C 18) 1.0951 0.000017 -0.0001 1.0950
77. B(H 63,C 18) 1.0937 0.000003 0.0001 1.0937
78. B(H 64,C 19) 1.0931 0.000007 0.0001 1.0931
79. B(H 65,C 19) 1.0951 -0.000002 -0.0001 1.0950
80. B(H 66,C 21) 1.0818 0.000008 -0.0000 1.0818
81. B(H 67,C 23) 1.0811 0.000002 -0.0001 1.0810
82. B(H 68,C 25) 1.0808 -0.000020 -0.0000 1.0808
83. B(H 69,C 26) 1.0809 -0.000006 0.0000 1.0809
84. B(H 70,C 33) 1.1012 0.000005 -0.0001 1.1011
85. A(C 1,C 0,C 27) 120.05 -0.000367 -0.05 119.99
86. A(C 27,C 0,H 43) 118.27 0.000182 0.00 118.27
87. A(C 1,C 0,H 43) 121.35 0.000132 0.08 121.44
88. A(C 0,C 1,C 2) 119.33 0.000186 -0.10 119.23
89. A(C 0,C 1,H 44) 121.80 -0.000165 0.14 121.94
90. A(C 2,C 1,H 44) 118.54 -0.000094 0.03 118.58
91. A(C 33,C 2,H 45) 108.92 0.000658 -0.63 108.30
92. A(C 3,C 2,C 33) 110.34 0.000077 0.30 110.63
93. A(C 1,C 2,H 45) 106.84 -0.000059 0.25 107.09
94. A(C 1,C 2,C 33) 104.48 -0.000853 0.35 104.83
95. A(C 1,C 2,C 3) 118.37 0.001088 -0.36 118.00
96. A(C 3,C 2,H 45) 107.58 -0.000868 0.03 107.61
97. A(C 2,C 3,C 4) 108.15 0.000295 0.09 108.24
98. A(C 4,C 3,H 46) 110.27 -0.000613 0.33 110.60
99. A(C 2,C 3,H 47) 109.07 0.000054 0.21 109.29
100. A(C 4,C 3,H 47) 109.82 0.000307 -0.36 109.47
101. A(C 2,C 3,H 46) 111.23 -0.000128 -0.25 110.98
102. A(H 46,C 3,H 47) 108.29 0.000095 -0.04 108.24
103. A(C 3,C 4,H 48) 107.78 -0.000429 0.57 108.35
104. A(C 3,C 4,H 49) 112.63 0.000730 -0.36 112.28
105. A(C 5,C 4,H 48) 110.53 0.001382 0.55 111.08
106. A(C 3,C 4,C 5) 104.91 -0.001498 0.13 105.05
107. A(H 48,C 4,H 49) 107.99 -0.000418 0.43 108.42
108. A(C 5,C 4,H 49) 112.88 0.000245 -1.10 111.79
109. A(C 4,C 5,C 6) 127.08 -0.000276 -0.84 126.24
110. A(C 4,C 5,C 32) 108.86 -0.002300 0.72 109.58
111. A(C 6,C 5,C 32) 114.94 0.002482 -0.07 114.88
112. A(C 7,C 6,C 35) 110.43 -0.000905 0.19 110.61
113. A(C 5,C 6,C 35) 113.83 0.000780 0.18 114.01
114. A(C 5,C 6,C 7) 126.29 -0.001033 0.65 126.94
115. A(C 6,C 7,H 51) 114.83 0.001388 -0.10 114.73
116. A(C 8,C 7,H 50) 110.14 0.000365 0.16 110.30
117. A(C 6,C 7,H 50) 110.71 -0.000278 0.23 110.95
118. A(C 6,C 7,C 8) 100.55 -0.001191 -0.32 100.23
119. A(H 50,C 7,H 51) 108.65 -0.000430 0.18 108.83
120. A(C 8,C 7,H 51) 111.76 0.000122 -0.14 111.61
121. A(C 7,C 8,C 9) 110.56 0.000162 0.18 110.74
122. A(C 9,C 8,H 52) 109.33 -0.000140 -0.02 109.31
123. A(C 7,C 8,H 52) 112.18 -0.000273 0.01 112.19
124. A(C 9,C 8,H 53) 109.75 0.000093 -0.09 109.66
125. A(H 52,C 8,H 53) 107.91 0.000086 -0.09 107.82
126. A(C 7,C 8,H 53) 107.04 0.000082 0.01 107.04
127. A(C 8,C 9,H 55) 110.62 0.000600 -0.29 110.33
128. A(C 10,C 9,H 55) 115.19 0.000116 -0.25 114.95
129. A(C 8,C 9,C 10) 113.46 0.000053 0.21 113.67
130. A(C 10,C 9,H 54) 102.66 -0.000186 0.31 102.97
131. A(C 8,C 9,H 54) 106.86 -0.000672 0.08 106.94
132. A(H 54,C 9,H 55) 107.20 -0.000075 0.01 107.21
133. A(C 11,C 10,C 35) 117.90 -0.000037 0.32 118.22
134. A(C 9,C 10,C 35) 117.03 -0.001011 0.39 117.43
135. A(C 9,C 10,C 11) 122.73 0.000649 -0.18 122.55
136. A(C 10,C 11,C 37) 119.93 -0.000956 0.04 119.97
137. A(C 12,C 11,C 37) 121.40 0.000332 -0.02 121.37
138. A(C 10,C 11,C 12) 118.66 0.000641 -0.00 118.66
139. A(H 56,C 12,H 57) 106.66 -0.000084 0.10 106.76
140. A(C 13,C 12,H 57) 109.18 0.000059 -0.13 109.05
141. A(C 11,C 12,C 13) 115.97 -0.000016 -0.08 115.89
142. A(C 11,C 12,H 57) 109.80 0.000091 0.11 109.90
143. A(C 13,C 12,H 56) 108.89 0.000054 0.04 108.93
144. A(C 11,C 12,H 56) 105.92 -0.000116 -0.02 105.90
145. A(C 12,C 13,C 14) 115.14 -0.000108 -0.02 115.12
146. A(H 58,C 13,H 59) 106.47 -0.000025 0.01 106.47
147. A(C 12,C 13,H 59) 108.81 0.000005 -0.01 108.80
148. A(C 14,C 13,H 59) 108.05 -0.000076 0.13 108.18
149. A(C 14,C 13,H 58) 107.86 0.000122 -0.09 107.77
150. A(C 12,C 13,H 58) 110.16 0.000084 -0.02 110.14
151. A(C 13,C 14,C 15) 117.43 -0.000091 0.02 117.45
152. A(C 15,C 14,C 38) 119.81 0.000041 0.01 119.82
153. A(C 13,C 14,C 38) 122.70 0.000054 -0.04 122.67
154. A(C 14,C 15,C 16) 120.76 -0.000116 -0.02 120.74
155. A(C 16,C 15,H 60) 119.86 0.000057 0.02 119.88
156. A(C 14,C 15,H 60) 119.37 0.000059 -0.00 119.37
157. A(C 15,C 16,H 61) 119.86 0.000027 0.01 119.87
158. A(C 17,C 16,H 61) 119.47 0.000074 -0.02 119.45
159. A(C 15,C 16,C 17) 120.67 -0.000100 0.01 120.68
160. A(C 18,C 17,C 39) 123.18 0.000070 0.05 123.22
161. A(C 16,C 17,C 39) 119.60 0.000093 0.00 119.60
162. A(C 16,C 17,C 18) 117.21 -0.000167 -0.04 117.17
163. A(C 19,C 18,H 62) 109.00 -0.000037 0.06 109.06
164. A(C 19,C 18,H 63) 109.95 0.000045 -0.06 109.89
165. A(H 62,C 18,H 63) 106.26 -0.000000 0.01 106.26
166. A(C 17,C 18,H 63) 108.16 0.000060 -0.08 108.07
167. A(C 17,C 18,H 62) 106.79 -0.000087 0.08 106.87
168. A(C 17,C 18,C 19) 116.20 0.000014 -0.00 116.20
169. A(C 20,C 19,H 65) 106.77 -0.000073 0.05 106.82
170. A(C 20,C 19,H 64) 108.10 -0.000018 -0.04 108.06
171. A(C 18,C 19,C 20) 116.32 0.000136 -0.01 116.31
172. A(C 18,C 19,H 64) 109.80 -0.000003 -0.06 109.74
173. A(H 64,C 19,H 65) 106.31 0.000025 0.01 106.32
174. A(C 18,C 19,H 65) 109.06 -0.000076 0.06 109.12
175. A(C 19,C 20,C 21) 117.63 -0.000193 -0.01 117.62
176. A(C 21,C 20,C 40) 120.08 0.000145 -0.05 120.04
177. A(C 19,C 20,C 40) 122.24 0.000045 0.06 122.30
178. A(C 20,C 21,C 22) 122.32 0.000049 0.01 122.33
179. A(C 22,C 21,H 66) 117.96 -0.000037 0.00 117.96
180. A(C 20,C 21,H 66) 119.67 -0.000017 -0.00 119.67
181. A(C 21,C 22,C 23) 121.31 -0.000040 -0.06 121.26
182. A(C 23,C 22,C 42) 120.47 0.000120 0.00 120.47
183. A(C 21,C 22,C 42) 118.14 -0.000083 0.06 118.20
184. A(C 22,C 23,C 24) 121.36 0.000061 -0.02 121.34
185. A(C 24,C 23,H 67) 119.39 -0.000031 0.01 119.40
186. A(C 22,C 23,H 67) 119.10 -0.000037 0.01 119.11
187. A(C 23,C 24,C 29) 118.55 -0.000399 0.07 118.62
188. A(C 23,C 24,C 25) 122.80 0.000575 -0.13 122.67
189. A(C 25,C 24,C 29) 118.55 -0.000175 0.06 118.61
190. A(C 24,C 25,C 26) 121.47 0.000075 -0.07 121.39
191. A(C 26,C 25,H 68) 120.27 -0.000055 0.05 120.32
192. A(C 24,C 25,H 68) 118.13 -0.000032 0.03 118.16
193. A(C 25,C 26,C 27) 120.21 -0.000096 0.02 120.23
194. A(C 27,C 26,H 69) 119.23 -0.000005 -0.03 119.20
195. A(C 25,C 26,H 69) 120.55 0.000100 0.01 120.56
196. A(C 26,C 27,C 28) 118.59 -0.000161 0.07 118.66
197. A(C 0,C 27,C 28) 117.37 -0.000456 0.18 117.54
198. A(C 0,C 27,C 26) 123.47 0.000559 -0.19 123.28
199. A(C 29,C 28,C 33) 121.12 -0.000982 0.04 121.16
200. A(C 27,C 28,C 33) 116.15 0.000505 0.07 116.23
201. A(C 27,C 28,C 29) 122.36 0.000470 -0.13 122.23
202. A(C 28,C 29,C 30) 121.01 -0.000196 -0.01 121.00
203. A(C 24,C 29,C 30) 120.60 0.000321 -0.04 120.56
204. A(C 24,C 29,C 28) 118.05 -0.000129 0.04 118.09
205. A(C 31,C 30,C 42) 120.06 -0.000251 -0.01 120.05
206. A(C 29,C 30,C 42) 119.74 0.000355 -0.05 119.69
207. A(C 29,C 30,C 31) 120.03 -0.000075 0.03 120.06
208. A(C 32,C 31,C 34) 122.34 0.001133 -0.04 122.30
209. A(C 30,C 31,C 34) 118.50 -0.000410 -0.09 118.42
210. A(C 30,C 31,C 32) 119.14 -0.000703 0.12 119.26
211. A(C 31,C 32,C 33) 123.25 0.001035 -0.10 123.15
212. A(C 5,C 32,C 33) 120.31 0.002454 -0.19 120.12
213. A(C 5,C 32,C 31) 108.68 -0.003752 0.38 109.06
214. A(C 28,C 33,C 32) 113.97 0.000729 -0.01 113.96
215. A(C 2,C 33,C 32) 111.94 -0.001107 -0.13 111.81
216. A(C 2,C 33,C 28) 105.24 -0.000262 -0.07 105.17
217. A(C 32,C 33,H 70) 109.40 -0.000129 0.01 109.41
218. A(C 28,C 33,H 70) 109.76 0.000306 -0.10 109.66
219. A(C 2,C 33,H 70) 106.21 0.000460 0.34 106.54
220. A(C 35,C 34,C 36) 118.13 -0.000631 -0.04 118.09
221. A(C 31,C 34,C 36) 120.20 -0.000267 0.18 120.37
222. A(C 31,C 34,C 35) 121.03 0.000877 -0.04 120.99
223. A(C 10,C 35,C 34) 120.74 0.001055 0.18 120.92
224. A(C 6,C 35,C 34) 111.52 -0.002979 0.04 111.56
225. A(C 6,C 35,C 10) 122.79 0.001474 -0.04 122.75
226. A(C 37,C 36,C 41) 120.21 0.000026 0.04 120.25
227. A(C 34,C 36,C 41) 120.21 0.000043 -0.09 120.12
228. A(C 34,C 36,C 37) 119.58 -0.000067 0.07 119.64
229. A(C 36,C 37,C 38) 119.16 0.000050 -0.04 119.12
230. A(C 11,C 37,C 38) 120.35 -0.000116 0.03 120.38
231. A(C 11,C 37,C 36) 119.93 0.000033 0.05 119.98
232. A(C 37,C 38,C 39) 119.92 -0.000145 0.03 119.95
233. A(C 14,C 38,C 39) 119.29 0.000165 0.01 119.30
234. A(C 14,C 38,C 37) 120.61 -0.000028 -0.03 120.58
235. A(C 38,C 39,C 40) 119.91 0.000041 -0.01 119.90
236. A(C 17,C 39,C 40) 120.19 0.000054 0.01 120.20
237. A(C 17,C 39,C 38) 119.70 -0.000092 0.00 119.70
238. A(C 39,C 40,C 41) 120.11 0.000335 -0.00 120.11
239. A(C 20,C 40,C 41) 119.54 0.000048 0.01 119.55
240. A(C 20,C 40,C 39) 120.22 -0.000386 0.00 120.23
241. A(C 40,C 41,C 42) 120.32 -0.000162 0.06 120.39
242. A(C 36,C 41,C 42) 119.45 0.000470 -0.06 119.39
243. A(C 36,C 41,C 40) 120.22 -0.000309 -0.00 120.21
244. A(C 30,C 42,C 41) 121.41 0.000429 0.06 121.47
245. A(C 22,C 42,C 41) 119.47 -0.000000 -0.07 119.40
246. A(C 22,C 42,C 30) 119.11 -0.000430 0.03 119.14
247. D(C 2,C 1,C 0,C 27) 3.94 0.000324 -0.32 3.62
248. D(H 44,C 1,C 0,C 27) -169.43 0.001073 -1.03 -170.47
249. D(H 44,C 1,C 0,H 43) 3.85 0.000546 -0.73 3.12
250. D(C 2,C 1,C 0,H 43) 177.22 -0.000203 -0.01 177.21
251. D(C 3,C 2,C 1,H 44) -23.75 -0.000508 1.42 -22.33
252. D(C 33,C 2,C 1,C 0) 39.48 0.000095 0.29 39.76
253. D(C 33,C 2,C 1,H 44) -146.94 -0.000635 0.99 -145.95
254. D(H 45,C 2,C 1,H 44) 97.72 -0.000963 1.42 99.14
255. D(H 45,C 2,C 1,C 0) -75.87 -0.000234 0.72 -75.15
256. D(C 3,C 2,C 1,C 0) 162.66 0.000221 0.72 163.38
257. D(H 46,C 3,C 2,C 33) 179.55 0.000199 -0.43 179.12
258. D(C 4,C 3,C 2,C 33) -59.22 -0.000447 -0.12 -59.33
259. D(C 4,C 3,C 2,C 1) -179.43 -0.000162 -0.57 -180.00
260. D(H 47,C 3,C 2,C 33) 60.18 0.000125 -0.37 59.81
261. D(H 46,C 3,C 2,C 1) 59.34 0.000483 -0.89 58.45
262. D(H 47,C 3,C 2,H 45) 178.88 0.000444 -0.93 177.95
263. D(C 4,C 3,C 2,H 45) 59.48 -0.000127 -0.68 58.80
264. D(H 47,C 3,C 2,C 1) -60.03 0.000409 -0.82 -60.85
265. D(H 46,C 3,C 2,H 45) -61.75 0.000518 -1.00 -62.75
266. D(H 48,C 4,C 3,C 2) -47.60 0.001406 -1.88 -49.48
267. D(C 5,C 4,C 3,C 2) 70.22 0.002041 -0.92 69.30
268. D(H 48,C 4,C 3,H 47) -166.53 0.000990 -1.99 -168.52
269. D(H 49,C 4,C 3,C 2) -166.62 0.001767 -2.57 -169.19
270. D(H 49,C 4,C 3,H 46) -44.80 0.001421 -2.62 -47.41
271. D(H 49,C 4,C 3,H 47) 74.45 0.001351 -2.68 71.77
272. D(C 5,C 4,C 3,H 46) -167.96 0.001695 -0.96 -168.93
273. D(C 5,C 4,C 3,H 47) -48.71 0.001624 -1.03 -49.74
274. D(H 48,C 4,C 3,H 46) 74.22 0.001060 -1.92 72.30
275. D(C 6,C 5,C 4,H 48) -92.63 -0.002058 2.04 -90.59
276. D(C 6,C 5,C 4,H 49) 28.44 -0.001433 2.24 30.68
277. D(C 6,C 5,C 4,C 3) 151.45 -0.001399 1.05 152.50
278. D(C 32,C 5,C 4,H 48) 52.14 -0.001474 1.79 53.92
279. D(C 32,C 5,C 4,H 49) 173.21 -0.000849 1.99 175.19
280. D(C 32,C 5,C 4,C 3) -63.79 -0.000815 0.80 -62.99
281. D(C 35,C 6,C 5,C 4) 79.18 -0.004223 0.46 79.64
282. D(C 35,C 6,C 5,C 32) -63.79 -0.003383 0.50 -63.29
283. D(C 7,C 6,C 5,C 4) -137.90 -0.006485 2.38 -135.52
284. D(C 7,C 6,C 5,C 32) 79.12 -0.005645 2.42 81.54
285. D(H 51,C 7,C 6,C 35) 54.32 0.000107 -1.17 53.15
286. D(H 50,C 7,C 6,C 5) 33.86 0.002044 -2.70 31.15
287. D(C 8,C 7,C 6,C 35) -65.79 0.000055 -0.76 -66.54
288. D(C 8,C 7,C 6,C 5) 150.27 0.001737 -2.64 147.63
289. D(H 51,C 7,C 6,C 5) -89.63 0.001789 -3.05 -92.68
290. D(H 50,C 7,C 6,C 35) 177.80 0.000362 -0.82 176.98
291. D(H 53,C 8,C 7,H 51) -171.87 -0.000496 0.47 -171.40
292. D(H 53,C 8,C 7,H 50) 67.26 -0.000282 0.25 67.51
293. D(H 52,C 8,C 7,H 51) 69.96 -0.000497 0.57 70.53
294. D(H 52,C 8,C 7,C 6) -167.75 0.000490 0.21 -167.54
295. D(H 52,C 8,C 7,H 50) -50.91 -0.000283 0.35 -50.57
296. D(C 9,C 8,C 7,H 51) -52.36 -0.000243 0.46 -51.90
297. D(H 53,C 8,C 7,C 6) -49.58 0.000492 0.11 -49.46
298. D(C 9,C 8,C 7,H 50) -173.23 -0.000029 0.23 -173.00
299. D(C 9,C 8,C 7,C 6) 69.93 0.000745 0.10 70.03
300. D(H 55,C 9,C 8,H 53) -59.27 -0.001854 2.16 -57.11
301. D(H 55,C 9,C 8,C 7) -177.12 -0.002110 2.11 -175.01
302. D(H 55,C 9,C 8,H 52) 58.90 -0.001779 1.98 60.89
303. D(H 54,C 9,C 8,H 52) -57.47 -0.001621 2.09 -55.38
304. D(H 54,C 9,C 8,H 53) -175.64 -0.001696 2.26 -173.37
305. D(C 10,C 9,C 8,H 53) 71.96 -0.001100 1.72 73.68
306. D(H 54,C 9,C 8,C 7) 66.51 -0.001952 2.21 68.72
307. D(C 10,C 9,C 8,H 52) -169.87 -0.001025 1.55 -168.32
308. D(C 10,C 9,C 8,C 7) -45.89 -0.001356 1.67 -44.22
309. D(C 11,C 10,C 9,C 8) 177.47 -0.000414 -1.24 176.23
310. D(C 11,C 10,C 9,H 54) 62.54 0.000463 -1.63 60.91
311. D(C 35,C 10,C 9,H 55) 144.15 0.002114 -3.68 140.47
312. D(C 35,C 10,C 9,C 8) 15.23 0.001084 -3.21 12.01
313. D(C 11,C 10,C 9,H 55) -53.60 0.000616 -1.71 -55.31
314. D(C 35,C 10,C 9,H 54) -99.70 0.001961 -3.60 -103.31
315. D(C 37,C 11,C 10,C 35) 17.18 0.001753 -2.20 14.98
316. D(C 37,C 11,C 10,C 9) -144.92 0.003424 -4.23 -149.15
317. D(C 12,C 11,C 10,C 35) -161.58 0.000887 -0.78 -162.36
318. D(C 12,C 11,C 10,C 9) 36.32 0.002558 -2.81 33.51
319. D(H 57,C 12,C 11,C 37) 146.82 0.000021 0.09 146.91
320. D(H 57,C 12,C 11,C 10) -34.44 0.000884 -1.36 -35.81
321. D(H 56,C 12,C 11,C 37) -98.38 -0.000095 0.25 -98.13
322. D(H 56,C 12,C 11,C 10) 80.36 0.000768 -1.20 79.16
323. D(C 13,C 12,C 11,C 37) 22.51 -0.000123 0.24 22.75
324. D(C 13,C 12,C 11,C 10) -158.75 0.000740 -1.22 -159.96
325. D(H 59,C 13,C 12,H 56) -23.26 0.000584 -0.87 -24.12
326. D(H 58,C 13,C 12,H 57) -23.52 0.000525 -0.78 -24.31
327. D(H 58,C 13,C 12,H 56) -139.62 0.000564 -0.86 -140.47
328. D(H 58,C 13,C 12,C 11) 101.10 0.000685 -0.81 100.29
329. D(H 59,C 13,C 12,C 11) -142.54 0.000706 -0.82 -143.36
330. D(C 14,C 13,C 12,H 57) -145.74 0.000377 -0.64 -146.38
331. D(C 14,C 13,C 12,H 56) 98.17 0.000415 -0.71 97.45
332. D(H 59,C 13,C 12,H 57) 92.83 0.000546 -0.79 92.04
333. D(C 14,C 13,C 12,C 11) -21.12 0.000536 -0.66 -21.78
334. D(C 38,C 14,C 13,H 58) -112.84 -0.000692 0.81 -112.03
335. D(C 38,C 14,C 13,H 59) 132.44 -0.000687 0.78 133.22
336. D(C 15,C 14,C 13,H 58) 64.52 -0.000589 0.70 65.22
337. D(C 15,C 14,C 13,H 59) -50.21 -0.000584 0.67 -49.53
338. D(C 38,C 14,C 13,C 12) 10.61 -0.000563 0.70 11.31
339. D(C 15,C 14,C 13,C 12) -172.04 -0.000460 0.60 -171.44
340. D(H 60,C 15,C 14,C 38) 178.59 -0.000057 0.07 178.66
341. D(H 60,C 15,C 14,C 13) 1.16 -0.000157 0.18 1.33
342. D(C 16,C 15,C 14,C 38) -1.93 -0.000104 0.10 -1.84
343. D(C 16,C 15,C 14,C 13) -179.36 -0.000205 0.20 -179.16
344. D(H 61,C 16,C 15,C 14) -178.09 0.000132 -0.14 -178.24
345. D(C 17,C 16,C 15,H 60) -178.23 -0.000036 0.01 -178.22
346. D(C 17,C 16,C 15,C 14) 2.29 0.000011 -0.01 2.28
347. D(H 61,C 16,C 15,H 60) 1.38 0.000084 -0.12 1.26
348. D(C 39,C 17,C 16,H 61) -178.88 0.000005 -0.01 -178.89
349. D(C 39,C 17,C 16,C 15) 0.73 0.000125 -0.14 0.59
350. D(C 18,C 17,C 16,H 61) 2.47 0.000178 -0.21 2.26
351. D(C 18,C 17,C 16,C 15) -177.92 0.000298 -0.34 -178.26
352. D(H 63,C 18,C 17,C 39) 131.45 0.000478 -0.65 130.80
353. D(H 62,C 18,C 17,C 39) -114.55 0.000464 -0.65 -115.20
354. D(H 62,C 18,C 17,C 16) 64.04 0.000284 -0.44 63.60
355. D(H 63,C 18,C 17,C 16) -49.95 0.000299 -0.45 -50.40
356. D(C 19,C 18,C 17,C 39) 7.29 0.000359 -0.51 6.78
357. D(C 19,C 18,C 17,C 16) -174.12 0.000179 -0.30 -174.42
358. D(H 65,C 19,C 18,H 63) 120.08 -0.000171 0.22 120.30
359. D(H 65,C 19,C 18,C 17) -116.68 -0.000042 0.06 -116.62
360. D(H 64,C 19,C 18,H 63) 3.96 -0.000156 0.22 4.18
361. D(H 64,C 19,C 18,H 62) -112.14 -0.000160 0.21 -111.93
362. D(H 64,C 19,C 18,C 17) 127.20 -0.000027 0.06 127.26
363. D(C 20,C 19,C 18,H 63) -119.16 -0.000232 0.33 -118.83
364. D(H 65,C 19,C 18,H 62) 3.98 -0.000175 0.21 4.19
365. D(C 20,C 19,C 18,H 62) 124.74 -0.000236 0.32 125.06
366. D(C 20,C 19,C 18,C 17) 4.08 -0.000103 0.17 4.25
367. D(C 40,C 20,C 19,H 65) 109.30 -0.000214 0.33 109.63
368. D(C 40,C 20,C 19,H 64) -136.68 -0.000230 0.34 -136.33
369. D(C 40,C 20,C 19,C 18) -12.68 -0.000149 0.22 -12.45
370. D(C 21,C 20,C 19,H 65) -68.14 -0.000139 0.23 -67.91
371. D(C 21,C 20,C 19,H 64) 45.88 -0.000155 0.24 46.12
372. D(C 21,C 20,C 19,C 18) 169.88 -0.000075 0.12 170.00
373. D(C 22,C 21,C 20,C 19) 174.25 -0.000051 -0.08 174.17
374. D(H 66,C 21,C 20,C 40) 179.40 0.000147 -0.23 179.17
375. D(H 66,C 21,C 20,C 19) -3.11 0.000072 -0.12 -3.23
376. D(C 22,C 21,C 20,C 40) -3.24 0.000025 -0.18 -3.43
377. D(C 42,C 22,C 21,H 66) 177.77 -0.000218 0.36 178.13
378. D(C 42,C 22,C 21,C 20) 0.37 -0.000098 0.32 0.69
379. D(C 23,C 22,C 21,H 66) 0.85 -0.000158 0.47 1.33
380. D(C 23,C 22,C 21,C 20) -176.55 -0.000038 0.43 -176.11
381. D(H 67,C 23,C 22,C 42) -178.52 0.000279 -0.22 -178.74
382. D(H 67,C 23,C 22,C 21) -1.68 0.000211 -0.32 -2.00
383. D(C 24,C 23,C 22,C 42) -3.01 0.000172 -0.32 -3.32
384. D(C 24,C 23,C 22,C 21) 173.84 0.000104 -0.42 173.41
385. D(C 29,C 24,C 23,H 67) 178.82 -0.000286 0.37 179.18
386. D(C 29,C 24,C 23,C 22) 3.32 -0.000179 0.46 3.78
387. D(C 25,C 24,C 23,H 67) 2.42 -0.000305 0.64 3.07
388. D(C 25,C 24,C 23,C 22) -173.08 -0.000198 0.74 -172.34
389. D(H 68,C 25,C 24,C 29) 177.27 0.000201 -0.34 176.93
390. D(H 68,C 25,C 24,C 23) -6.33 0.000212 -0.61 -6.95
391. D(C 26,C 25,C 24,C 29) -6.89 0.000000 -0.30 -7.19
392. D(C 26,C 25,C 24,C 23) 169.50 0.000011 -0.57 168.93
393. D(H 69,C 26,C 25,H 68) -0.14 -0.000222 0.43 0.29
394. D(H 69,C 26,C 25,C 24) -175.88 -0.000018 0.39 -175.50
395. D(C 27,C 26,C 25,H 68) 178.53 -0.000250 0.42 178.95
396. D(C 27,C 26,C 25,C 24) 2.78 -0.000046 0.38 3.16
397. D(C 28,C 27,C 26,H 69) -176.04 0.000082 -0.05 -176.09
398. D(C 28,C 27,C 26,C 25) 5.28 0.000109 -0.04 5.24
399. D(C 0,C 27,C 26,H 69) 12.89 0.000570 -0.47 12.41
400. D(C 0,C 27,C 26,C 25) -165.80 0.000597 -0.46 -166.26
401. D(C 28,C 27,C 0,H 43) 165.52 0.000179 -0.25 165.28
402. D(C 28,C 27,C 0,C 1) -20.99 -0.000333 0.06 -20.93
403. D(C 26,C 27,C 0,H 43) -23.30 -0.000280 0.16 -23.13
404. D(C 26,C 27,C 0,C 1) 150.19 -0.000793 0.47 150.66
405. D(C 33,C 28,C 27,C 26) 177.49 -0.000031 -0.01 177.48
406. D(C 33,C 28,C 27,C 0) -10.89 -0.000399 0.35 -10.54
407. D(C 29,C 28,C 27,C 26) -9.39 -0.000162 -0.36 -9.75
408. D(C 29,C 28,C 27,C 0) 162.24 -0.000531 0.00 162.24
409. D(C 30,C 29,C 28,C 33) 4.62 0.000105 0.37 4.99
410. D(C 30,C 29,C 28,C 27) -168.17 0.000137 0.74 -167.43
411. D(C 24,C 29,C 28,C 33) 178.01 0.000077 0.06 178.07
412. D(C 24,C 29,C 28,C 27) 5.22 0.000109 0.43 5.65
413. D(C 30,C 29,C 24,C 25) 176.33 -0.000063 -0.37 175.95
414. D(C 30,C 29,C 24,C 23) -0.22 -0.000109 -0.14 -0.36
415. D(C 28,C 29,C 24,C 25) 2.91 0.000001 -0.08 2.83
416. D(C 28,C 29,C 24,C 23) -173.64 -0.000045 0.15 -173.48
417. D(C 42,C 30,C 29,C 28) 170.04 0.000308 -0.61 169.43
418. D(C 42,C 30,C 29,C 24) -3.18 0.000368 -0.30 -3.48
419. D(C 31,C 30,C 29,C 28) -5.20 -0.000075 -0.18 -5.38
420. D(C 31,C 30,C 29,C 24) -178.42 -0.000015 0.13 -178.29
421. D(C 34,C 31,C 30,C 42) -0.25 0.000109 -0.29 -0.54
422. D(C 34,C 31,C 30,C 29) 174.97 0.000523 -0.71 174.26
423. D(C 32,C 31,C 30,C 42) -178.85 -0.000811 0.61 -178.24
424. D(C 32,C 31,C 30,C 29) -3.63 -0.000397 0.19 -3.44
425. D(C 33,C 32,C 31,C 34) -165.22 0.000090 0.56 -164.67
426. D(C 33,C 32,C 31,C 30) 13.32 0.001023 -0.37 12.95
427. D(C 5,C 32,C 31,C 34) -16.05 0.000203 0.54 -15.51
428. D(C 5,C 32,C 31,C 30) 162.49 0.001136 -0.39 162.10
429. D(C 33,C 32,C 5,C 6) -158.78 0.001442 -0.92 -159.70
430. D(C 33,C 32,C 5,C 4) 51.73 0.001758 -0.58 51.15
431. D(C 31,C 32,C 5,C 6) 50.99 0.001765 -1.02 49.96
432. D(C 31,C 32,C 5,C 4) -98.51 0.002082 -0.68 -99.19
433. D(H 70,C 33,C 32,C 5) 77.65 -0.000210 0.47 78.12
434. D(C 28,C 33,C 32,C 31) -13.29 -0.001097 0.54 -12.74
435. D(C 28,C 33,C 32,C 5) -159.07 0.000612 0.32 -158.75
436. D(C 2,C 33,C 32,C 5) -39.79 -0.000026 0.10 -39.69
437. D(H 70,C 33,C 28,C 29) 127.17 0.000862 -0.60 126.58
438. D(H 70,C 33,C 28,C 27) -59.61 0.000837 -0.92 -60.53
439. D(C 32,C 33,C 28,C 29) 4.09 0.000272 -0.52 3.57
440. D(C 32,C 33,C 28,C 27) 177.31 0.000248 -0.84 176.46
441. D(C 2,C 33,C 28,C 29) -118.92 0.001399 -0.28 -119.21
442. D(C 2,C 33,C 28,C 27) 54.30 0.001375 -0.61 53.69
443. D(H 70,C 33,C 2,H 45) 164.57 -0.000417 0.37 164.94
444. D(H 70,C 33,C 2,C 3) -77.56 -0.001033 0.22 -77.34
445. D(H 70,C 33,C 2,C 1) 50.69 -0.000219 0.18 50.87
446. D(C 32,C 33,C 2,H 45) -76.09 -0.000905 0.54 -75.55
447. D(C 32,C 33,C 2,C 3) 41.78 -0.001521 0.39 42.17
448. D(C 2,C 33,C 32,C 31) 105.99 -0.001735 0.32 106.32
449. D(C 32,C 33,C 2,C 1) 170.03 -0.000707 0.35 170.38
450. D(C 28,C 33,C 2,H 45) 48.21 -0.000850 0.36 48.56
451. D(C 28,C 33,C 2,C 3) 166.08 -0.001466 0.20 166.29
452. D(H 70,C 33,C 32,C 31) -136.57 -0.001919 0.69 -135.88
453. D(C 28,C 33,C 2,C 1) -65.67 -0.000652 0.17 -65.50
454. D(C 36,C 34,C 31,C 32) -178.11 0.000667 -0.57 -178.69
455. D(C 36,C 34,C 31,C 30) 3.34 -0.000255 0.35 3.69
456. D(C 35,C 34,C 31,C 32) -7.44 0.000455 -0.00 -7.44
457. D(C 35,C 34,C 31,C 30) 174.01 -0.000468 0.92 174.94
458. D(C 10,C 35,C 34,C 31) -157.53 0.001045 -1.10 -158.63
459. D(C 6,C 35,C 34,C 36) 169.12 0.000122 0.09 169.21
460. D(C 6,C 35,C 34,C 31) -1.74 0.000301 -0.48 -2.23
461. D(C 34,C 35,C 10,C 11) -23.34 -0.002080 1.80 -21.54
462. D(C 34,C 35,C 10,C 9) 139.79 -0.003367 3.57 143.36
463. D(C 6,C 35,C 10,C 11) -176.34 -0.000155 1.13 -175.21
464. D(C 6,C 35,C 10,C 9) -13.22 -0.001442 2.91 -10.31
465. D(C 34,C 35,C 6,C 7) -113.82 0.002313 -1.49 -115.31
466. D(C 34,C 35,C 6,C 5) 34.94 0.000243 0.32 35.27
467. D(C 10,C 35,C 6,C 7) 41.38 0.001400 -0.81 40.57
468. D(C 10,C 35,C 34,C 36) 13.34 0.000866 -0.53 12.81
469. D(C 10,C 35,C 6,C 5) -169.85 -0.000670 1.00 -168.85
470. D(C 41,C 36,C 34,C 35) -176.10 0.000301 -0.80 -176.90
471. D(C 41,C 36,C 34,C 31) -5.16 0.000232 -0.24 -5.39
472. D(C 37,C 36,C 34,C 35) 2.78 0.000361 -0.39 2.39
473. D(C 37,C 36,C 34,C 31) 173.72 0.000293 0.17 173.89
474. D(C 38,C 37,C 36,C 34) 179.96 0.000044 -0.36 179.60
475. D(C 11,C 37,C 36,C 41) 170.29 -0.000160 0.42 170.71
476. D(C 11,C 37,C 36,C 34) -8.59 -0.000221 -0.00 -8.59
477. D(C 38,C 37,C 11,C 12) -11.43 -0.000162 0.20 -11.23
478. D(C 38,C 37,C 11,C 10) 169.84 -0.001056 1.67 171.52
479. D(C 36,C 37,C 11,C 12) 177.22 0.000091 -0.15 177.07
480. D(C 38,C 37,C 36,C 41) -1.16 0.000105 0.06 -1.10
481. D(C 36,C 37,C 11,C 10) -1.50 -0.000803 1.32 -0.18
482. D(C 39,C 38,C 37,C 36) -4.46 -0.000061 0.02 -4.45
483. D(C 39,C 38,C 37,C 11) -175.88 0.000192 -0.34 -176.22
484. D(C 14,C 38,C 37,C 36) 170.67 -0.000165 0.15 170.83
485. D(C 14,C 38,C 37,C 11) -0.74 0.000088 -0.20 -0.94
486. D(C 39,C 38,C 14,C 15) -1.39 0.000044 -0.03 -1.43
487. D(C 39,C 38,C 14,C 13) 175.90 0.000146 -0.14 175.76
488. D(C 37,C 38,C 14,C 15) -176.56 0.000163 -0.17 -176.73
489. D(C 37,C 38,C 14,C 13) 0.73 0.000265 -0.27 0.46
490. D(C 40,C 39,C 38,C 14) -170.46 0.000060 -0.15 -170.61
491. D(C 17,C 39,C 38,C 37) 179.56 -0.000020 0.02 179.58
492. D(C 17,C 39,C 38,C 14) 4.36 0.000092 -0.11 4.25
493. D(C 40,C 39,C 17,C 18) -10.66 -0.000332 0.44 -10.22
494. D(C 40,C 39,C 17,C 16) 170.77 -0.000145 0.23 171.00
495. D(C 38,C 39,C 17,C 18) 174.53 -0.000364 0.41 174.94
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000052 -0.01 4.72
497. D(C 38,C 39,C 17,C 16) -4.04 -0.000177 0.20 -3.84
498. D(C 41,C 40,C 20,C 21) 3.42 0.000028 -0.12 3.29
499. D(C 41,C 40,C 20,C 19) -173.96 0.000113 -0.23 -174.19
500. D(C 39,C 40,C 20,C 21) -172.56 0.000066 -0.21 -172.77
501. D(C 39,C 40,C 20,C 19) 10.06 0.000150 -0.32 9.74
502. D(C 41,C 40,C 39,C 38) 0.69 0.000141 -0.07 0.62
503. D(C 41,C 40,C 39,C 17) -174.11 0.000116 -0.10 -174.21
504. D(C 20,C 40,C 39,C 38) 176.64 0.000091 0.02 176.66
505. D(C 20,C 40,C 39,C 17) 1.84 0.000067 -0.01 1.83
506. D(C 42,C 41,C 40,C 39) 175.23 -0.000077 0.37 175.59
507. D(C 42,C 41,C 40,C 20) -0.75 -0.000010 0.28 -0.48
508. D(C 36,C 41,C 40,C 39) -6.36 -0.000088 0.15 -6.21
509. D(C 36,C 41,C 40,C 20) 177.66 -0.000021 0.06 177.72
510. D(C 42,C 41,C 36,C 37) -174.96 -0.000067 -0.35 -175.32
511. D(C 42,C 41,C 36,C 34) 3.91 -0.000007 0.06 3.97
512. D(C 40,C 41,C 36,C 37) 6.61 -0.000046 -0.15 6.46
513. D(C 40,C 41,C 36,C 34) -174.52 0.000013 0.27 -174.25
514. D(C 30,C 42,C 41,C 36) -0.80 -0.000107 -0.02 -0.82
515. D(C 22,C 42,C 41,C 40) -2.08 -0.000057 -0.13 -2.21
516. D(C 22,C 42,C 41,C 36) 179.49 -0.000034 0.09 179.58
517. D(C 41,C 42,C 30,C 31) -0.97 0.000082 0.13 -0.85
518. D(C 41,C 42,C 30,C 29) -176.21 -0.000310 0.56 -175.65
519. D(C 22,C 42,C 30,C 31) 178.73 0.000011 0.02 178.76
520. D(C 22,C 42,C 30,C 29) 3.50 -0.000381 0.45 3.95
521. D(C 41,C 42,C 22,C 23) 179.23 0.000042 -0.25 178.98
522. D(C 41,C 42,C 22,C 21) 2.29 0.000107 -0.16 2.13
523. D(C 30,C 42,C 22,C 23) -0.48 0.000111 -0.15 -0.63
524. D(C 30,C 42,C 41,C 40) 177.62 -0.000130 -0.24 177.39
525. D(C 30,C 42,C 22,C 21) -177.42 0.000175 -0.06 -177.49
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 21 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.910340 -2.448593 4.378197
C 5.820109 -1.391123 3.564761
C 7.078699 -0.663077 3.160196
C 7.009041 0.272317 1.956015
C 8.404091 0.891903 1.742891
C 9.272227 -0.251981 1.269547
C 10.412954 -0.148403 0.450677
C 10.762723 -1.014079 -0.726622
C 11.501986 0.012217 -1.608404
C 12.847720 0.384274 -0.990289
C 12.778542 0.635898 0.499719
C 13.911796 0.914272 1.272148
C 15.035313 1.693536 0.648743
C 16.394620 1.564724 1.331022
C 16.348254 1.126097 2.765851
C 17.529605 1.167389 3.483694
C 17.568192 0.762649 4.804472
C 16.436138 0.263282 5.422950
C 16.556619 -0.115670 6.871406
C 15.332539 -0.787804 7.498106
C 14.186598 -1.082163 6.571117
C 13.173060 -1.862805 7.046124
C 11.993719 -2.103267 6.305539
C 10.940034 -2.838077 6.843642
C 9.724807 -2.962898 6.170743
C 8.584770 -3.567011 6.756947
C 7.354159 -3.480241 6.171796
C 7.204495 -2.837493 4.926979
C 8.338989 -2.398247 4.265385
C 9.601381 -2.389042 4.873197
C 10.693657 -1.696989 4.282109
C 10.546196 -1.091789 2.990266
C 9.355516 -1.251709 2.298999
C 8.122208 -1.777451 2.924563
C 11.654122 -0.277242 2.469841
C 11.612468 0.259113 1.155808
C 12.849980 -0.165364 3.188920
C 13.956913 0.517485 2.611896
C 15.184448 0.633861 3.368179
C 15.242381 0.155862 4.698384
C 14.110474 -0.538079 5.263206
C 12.962361 -0.749850 4.494016
C 11.878456 -1.515085 5.012785
H 5.029623 -2.968969 4.725978
H 4.867637 -0.983274 3.261924
H 7.400943 -0.065290 4.028864
H 6.261502 1.053319 2.110806
H 6.726491 -0.301186 1.069680
H 8.758373 1.284746 2.703006
H 8.385214 1.708855 1.022006
H 9.862465 -1.368290 -1.231559
H 11.395940 -1.873187 -0.491082
H 11.660256 -0.354195 -2.624902
H 10.866331 0.899734 -1.668065
H 13.490422 -0.504445 -1.060999
H 13.325726 1.174466 -1.569744
H 14.722479 2.744510 0.674436
H 15.137296 1.421542 -0.401681
H 17.025269 0.854870 0.784579
H 16.904580 2.531174 1.285832
H 18.428864 1.528613 3.004517
H 18.492850 0.827615 5.360724
H 16.781510 0.803334 7.422609
H 17.432755 -0.761059 6.981551
H 15.630344 -1.724326 7.976854
H 14.939498 -0.146737 8.294129
H 13.243389 -2.285838 8.039326
H 11.043434 -3.257466 7.834634
H 8.698730 -4.044711 7.719703
H 6.481131 -3.883143 6.665651
H 7.652935 -2.509515 2.249100
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.168925 -4.627170 8.273593
1 C 6.0000 0 12.011 10.998411 -2.628842 6.736422
2 C 6.0000 0 12.011 13.376803 -1.253034 5.971904
3 C 6.0000 0 12.011 13.245167 0.514604 3.696333
4 C 6.0000 0 12.011 15.881431 1.685451 3.293587
5 C 6.0000 0 12.011 17.521969 -0.476175 2.399096
6 C 6.0000 0 12.011 19.677632 -0.280442 0.851657
7 C 6.0000 0 12.011 20.338599 -1.916331 -1.373116
8 C 6.0000 0 12.011 21.735604 0.023086 -3.039443
9 C 6.0000 0 12.011 24.278672 0.726173 -1.871376
10 C 6.0000 0 12.011 24.147945 1.201673 0.944333
11 C 6.0000 0 12.011 26.289485 1.727723 2.404011
12 C 6.0000 0 12.011 28.412623 3.200320 1.225947
13 C 6.0000 0 12.011 30.981343 2.956901 2.515266
14 C 6.0000 0 12.011 30.893723 2.128015 5.226701
15 C 6.0000 0 12.011 33.126152 2.206045 6.583228
16 C 6.0000 0 12.011 33.199072 1.441198 9.079136
17 C 6.0000 0 12.011 31.059800 0.497531 10.247891
18 C 6.0000 0 12.011 31.287476 -0.218584 12.985076
19 C 6.0000 0 12.011 28.974300 -1.488735 14.169368
20 C 6.0000 0 12.011 26.808784 -2.044992 12.417612
21 C 6.0000 0 12.011 24.893475 -3.520192 13.315245
22 C 6.0000 0 12.011 22.664844 -3.974599 11.915743
23 C 6.0000 0 12.011 20.673669 -5.363189 12.932610
24 C 6.0000 0 12.011 18.377222 -5.599066 11.661014
25 C 6.0000 0 12.011 16.222865 -6.740673 12.768779
26 C 6.0000 0 12.011 13.897347 -6.576703 11.663004
27 C 6.0000 0 12.011 13.614522 -5.362085 9.310640
28 C 6.0000 0 12.011 15.758405 -4.532030 8.060410
29 C 6.0000 0 12.011 18.143980 -4.514634 9.209008
30 C 6.0000 0 12.011 20.208083 -3.206845 8.092014
31 C 6.0000 0 12.011 19.929423 -2.063182 5.650784
32 C 6.0000 0 12.011 17.679363 -2.365387 4.344478
33 C 6.0000 0 12.011 15.348749 -3.358896 5.526624
34 C 6.0000 0 12.011 22.023098 -0.523912 4.667324
35 C 6.0000 0 12.011 21.944384 0.489652 2.184161
36 C 6.0000 0 12.011 24.282942 -0.312493 6.026186
37 C 6.0000 0 12.011 26.374744 0.977904 4.935767
38 C 6.0000 0 12.011 28.694449 1.197824 6.364935
39 C 6.0000 0 12.011 28.803926 0.294536 8.878658
40 C 6.0000 0 12.011 26.664931 -1.016822 9.946019
41 C 6.0000 0 12.011 24.495311 -1.417011 8.492460
42 C 6.0000 0 12.011 22.447029 -2.863096 9.472791
43 H 1.0000 0 1.008 9.504610 -5.610538 8.930805
44 H 1.0000 0 1.008 9.198501 -1.858119 6.164143
45 H 1.0000 0 1.008 13.985756 -0.123380 7.613450
46 H 1.0000 0 1.008 11.832525 1.990485 3.988846
47 H 1.0000 0 1.008 12.711225 -0.569160 2.021401
48 H 1.0000 0 1.008 16.550927 2.427819 5.107941
49 H 1.0000 0 1.008 15.845758 3.229268 1.931312
50 H 1.0000 0 1.008 18.637357 -2.585693 -2.327309
51 H 1.0000 0 1.008 21.535206 -3.539811 -0.928011
52 H 1.0000 0 1.008 22.034691 -0.669332 -4.960346
53 H 1.0000 0 1.008 20.534390 1.700252 -3.152186
54 H 1.0000 0 1.008 25.493203 -0.953262 -2.004998
55 H 1.0000 0 1.008 25.181973 2.219419 -2.966387
56 H 1.0000 0 1.008 27.821453 5.186372 1.274499
57 H 1.0000 0 1.008 28.605344 2.686324 -0.759068
58 H 1.0000 0 1.008 32.173096 1.615469 1.482640
59 H 1.0000 0 1.008 31.945027 4.783226 2.429871
60 H 1.0000 0 1.008 34.825506 2.888660 5.677714
61 H 1.0000 0 1.008 34.946423 1.563966 10.130299
62 H 1.0000 0 1.008 31.712459 1.518081 14.026697
63 H 1.0000 0 1.008 32.943133 -1.438194 13.193219
64 H 1.0000 0 1.008 29.537069 -3.258503 15.074070
65 H 1.0000 0 1.008 28.231560 -0.277293 15.673632
66 H 1.0000 0 1.008 25.026377 -4.319608 15.192124
67 H 1.0000 0 1.008 20.869066 -6.155719 14.805313
68 H 1.0000 0 1.008 16.438218 -7.643396 14.588124
69 H 1.0000 0 1.008 12.247563 -7.338077 12.596254
70 H 1.0000 0 1.008 14.461951 -4.742296 4.250183
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:25.592
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.51186786949759
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2764482 -0.108276E+03 0.536E-01 0.04 0.0 T
2 -108.1331509 0.143297E+00 0.157E+00 0.63 1.0 T
3 -108.2779260 -0.144775E+00 0.463E-01 0.07 1.0 T
4 -108.2774748 0.451156E-03 0.472E-01 0.04 1.0 T
5 -108.2912137 -0.137388E-01 0.956E-02 0.04 1.0 T
6 -108.2916049 -0.391290E-03 0.728E-02 0.04 1.0 T
7 -108.2918011 -0.196204E-03 0.427E-02 0.04 1.0 T
8 -108.2918429 -0.417108E-04 0.351E-02 0.04 1.0 T
9 -108.2919144 -0.714906E-04 0.645E-03 0.04 1.8 T
10 -108.2919154 -0.103366E-05 0.455E-03 0.04 2.6 T
11 -108.2919166 -0.122594E-05 0.404E-04 0.04 29.4 T
12 -108.2919166 -0.545431E-08 0.210E-04 0.04 56.4 T
13 -108.2919166 0.615219E-08 0.380E-04 0.04 31.3 T
*** convergence criteria satisfied after 13 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6532922 -17.7770
... ... ... ...
94 2.0000 -0.3839031 -10.4465
95 2.0000 -0.3799902 -10.3401
96 2.0000 -0.3707843 -10.0896
97 2.0000 -0.3636776 -9.8962
98 2.0000 -0.3610176 -9.8238
99 2.0000 -0.3339726 -9.0879
100 1.3451 -0.3021380 -8.2216 (HOMO)
101 0.6549 -0.3007704 -8.1844 (LUMO)
102 -0.2709522 -7.3730
103 -0.2445825 -6.6554
104 -0.2343589 -6.3772
105 -0.2298311 -6.2540
... ... ...
200 0.7494622 20.3939
-------------------------------------------------------------
HL-Gap 0.0013675 Eh 0.0372 eV
Fermi-level -0.3014542 Eh -8.2030 eV
SCC (total) 0 d, 0 h, 0 min, 0.182 sec
SCC setup ... 0 min, 0.001 sec ( 0.338%)
Dispersion ... 0 min, 0.002 sec ( 0.857%)
classical contributions ... 0 min, 0.000 sec ( 0.190%)
integral evaluation ... 0 min, 0.020 sec ( 11.277%)
iterations ... 0 min, 0.084 sec ( 46.119%)
molecular gradient ... 0 min, 0.074 sec ( 40.771%)
printout ... 0 min, 0.001 sec ( 0.441%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.391818106249 Eh ::
:: gradient norm 0.049948367437 Eh/a0 ::
:: HOMO-LUMO gap 0.037212226856 eV ::
::.................................................::
:: SCC energy -108.291916609035 Eh ::
:: -> isotropic ES 0.005952273084 Eh ::
:: -> anisotropic ES 0.012161215965 Eh ::
:: -> anisotropic XC 0.047530093972 Eh ::
:: -> dispersion -0.113705876611 Eh ::
:: repulsion energy 1.899596158617 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.391818106249 Eh |
| GRADIENT NORM 0.049948367437 Eh/α |
| HOMO-LUMO GAP 0.037212226856 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:25.803
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.210 sec
* cpu-time: 0 d, 0 h, 0 min, 0.210 sec
* ratio c/w: 0.998 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.182 sec
* cpu-time: 0 d, 0 h, 0 min, 0.181 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.391818106250
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.391818106 Eh
Current gradient norm .... 0.049948367 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 .... 0.708346223
Lowest eigenvalues of augmented Hessian:
-0.014216078 0.007875520 0.009718580 0.012009099 0.012457204
Length of the computed step .... 0.996497390
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.014216
iter: 1 x= -0.020684 g= 139.617778 f(x)= 0.903007
iter: 2 x= -0.029051 g= 45.340234 f(x)= 0.379362
iter: 3 x= -0.038098 g= 16.371127 f(x)= 0.148119
iter: 4 x= -0.044786 g= 7.261815 f(x)= 0.048565
iter: 5 x= -0.047096 g= 4.471891 f(x)= 0.010330
iter: 6 x= -0.047290 g= 3.846083 f(x)= 0.000747
iter: 7 x= -0.047292 g= 3.798926 f(x)= 0.000005
iter: 8 x= -0.047292 g= 3.798635 f(x)= 0.000000
iter: 9 x= -0.047292 g= 3.798635 f(x)= -0.000000
The output lambda is .... -0.047292 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0487284886 RMS(Int)= 0.2740318713
Iter 1: RMS(Cart)= 0.0014151448 RMS(Int)= 0.0005613546
Iter 2: RMS(Cart)= 0.0000797189 RMS(Int)= 0.0000351436
Iter 3: RMS(Cart)= 0.0000058086 RMS(Int)= 0.0000028336
Iter 4: RMS(Cart)= 0.0000004157 RMS(Int)= 0.0000002225
Iter 5: RMS(Cart)= 0.0000000319 RMS(Int)= 0.0000000172
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0042076713 0.0000050000 NO
RMS gradient 0.0015391416 0.0001000000 NO
MAX gradient 0.0107890266 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0739757017 0.0040000000 NO
........................................................
Max(Bonds) 0.0056 Max(Angles) 1.21
Max(Dihed) 4.24 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) 1.3372 0.000756 -0.0008 1.3364
2. B(C 2,C 1) 1.5092 0.000885 -0.0012 1.5080
3. B(C 3,C 2) 1.5264 0.000262 -0.0015 1.5249
4. B(C 4,C 3) 1.5413 0.001915 -0.0028 1.5385
5. B(C 5,C 4) 1.5120 0.001029 0.0021 1.5142
6. B(C 6,C 5) 1.4080 -0.010789 0.0056 1.4137
7. B(C 7,C 6) 1.5026 0.000478 -0.0047 1.4978
8. B(C 8,C 7) 1.5419 0.000641 -0.0002 1.5417
9. B(C 9,C 8) 1.5269 0.000686 0.0008 1.5277
10. B(C 10,C 9) 1.5127 -0.000055 -0.0006 1.5120
11. B(C 11,C 10) 1.3994 0.002094 -0.0000 1.3994
12. B(C 12,C 11) 1.5027 -0.000017 0.0003 1.5030
13. B(C 13,C 12) 1.5264 -0.000062 -0.0002 1.5262
14. B(C 14,C 13) 1.5011 0.000021 -0.0002 1.5009
15. B(C 15,C 14) 1.3830 0.000753 0.0003 1.3833
16. B(C 16,C 15) 1.3819 -0.001123 -0.0004 1.3815
17. B(C 17,C 16) 1.3833 0.000973 0.0003 1.3836
18. B(C 18,C 17) 1.5020 -0.000164 0.0000 1.5021
19. B(C 19,C 18) 1.5307 -0.000149 -0.0001 1.5306
20. B(C 20,C 19) 1.5030 0.000016 -0.0000 1.5030
21. B(C 21,C 20) 1.3647 0.000078 0.0003 1.3649
22. B(C 22,C 21) 1.4132 -0.000397 -0.0007 1.4125
23. B(C 23,C 22) 1.3927 0.000713 0.0001 1.3928
24. B(C 24,C 23) 1.3947 -0.000387 -0.0005 1.3942
25. B(C 25,C 24) 1.4171 0.000603 -0.0006 1.4166
26. B(C 26,C 25) 1.3654 0.000365 -0.0005 1.3649
27. B(C 27,C 26) 1.4089 0.000308 -0.0005 1.4084
28. B(C 27,C 0) 1.4585 0.000112 -0.0008 1.4577
29. B(C 28,C 27) 1.3848 -0.001393 0.0012 1.3860
30. B(C 29,C 28) 1.4011 0.000269 -0.0009 1.4003
31. B(C 29,C 24) 1.4241 -0.000514 0.0001 1.4243
32. B(C 30,C 29) 1.4218 -0.000400 0.0012 1.4230
33. B(C 31,C 30) 1.4342 0.002427 -0.0022 1.4320
34. B(C 32,C 31) 1.3861 -0.006989 0.0030 1.3890
35. B(C 32,C 5) 1.4374 0.003227 -0.0027 1.4347
36. B(C 33,C 32) 1.4795 -0.003632 0.0028 1.4822
37. B(C 33,C 28) 1.4934 -0.001467 0.0018 1.4952
38. B(C 33,C 2) 1.5448 -0.000584 -0.0019 1.5428
39. B(C 34,C 31) 1.4703 0.009507 -0.0003 1.4700
40. B(C 35,C 34) 1.4199 -0.004194 -0.0005 1.4194
41. B(C 35,C 10) 1.3900 -0.005257 -0.0021 1.3879
42. B(C 35,C 6) 1.4499 0.002621 -0.0031 1.4468
43. B(C 36,C 34) 1.3999 -0.001594 -0.0010 1.3989
44. B(C 37,C 36) 1.4229 0.002071 0.0010 1.4239
45. B(C 37,C 11) 1.3980 -0.002832 -0.0008 1.3972
46. B(C 38,C 37) 1.4465 0.001292 0.0007 1.4472
47. B(C 38,C 14) 1.3998 -0.000832 -0.0004 1.3995
48. B(C 39,C 38) 1.4147 -0.001003 -0.0002 1.4144
49. B(C 39,C 17) 1.4006 -0.000645 -0.0004 1.4002
50. B(C 40,C 39) 1.4428 0.002372 0.0005 1.4433
51. B(C 40,C 20) 1.4186 0.000168 -0.0011 1.4175
52. B(C 41,C 40) 1.3981 -0.000841 0.0006 1.3987
53. B(C 41,C 36) 1.4344 0.001305 -0.0002 1.4342
54. B(C 42,C 41) 1.4246 0.002279 -0.0009 1.4238
55. B(C 42,C 30) 1.4038 -0.000536 0.0016 1.4054
56. B(C 42,C 22) 1.4249 0.000048 -0.0003 1.4246
57. B(H 43,C 0) 1.0805 -0.000021 -0.0000 1.0804
58. B(H 44,C 1) 1.0795 -0.000037 -0.0001 1.0794
59. B(H 45,C 2) 1.1026 0.000170 0.0002 1.1029
60. B(H 46,C 3) 1.0921 -0.000332 0.0000 1.0922
61. B(H 47,C 3) 1.0929 0.000207 0.0002 1.0930
62. B(H 48,C 4) 1.0962 0.001010 -0.0003 1.0959
63. B(H 49,C 4) 1.0897 -0.000572 0.0004 1.0901
64. B(H 50,C 7) 1.0913 -0.000284 -0.0003 1.0910
65. B(H 51,C 7) 1.0929 0.000829 0.0000 1.0930
66. B(H 52,C 8) 1.0921 -0.000225 -0.0002 1.0919
67. B(H 53,C 8) 1.0933 0.000125 0.0003 1.0936
68. B(H 54,C 9) 1.0990 0.000131 -0.0001 1.0989
69. B(H 55,C 9) 1.0903 -0.000113 0.0001 1.0904
70. B(H 56,C 12) 1.0968 0.000018 -0.0000 1.0968
71. B(H 57,C 12) 1.0899 -0.000148 -0.0000 1.0898
72. B(H 58,C 13) 1.0955 0.000029 0.0002 1.0957
73. B(H 59,C 13) 1.0937 -0.000002 -0.0001 1.0936
74. B(H 60,C 15) 1.0811 0.000024 -0.0000 1.0811
75. B(H 61,C 16) 1.0810 0.000006 -0.0000 1.0810
76. B(H 62,C 18) 1.0950 0.000019 -0.0001 1.0949
77. B(H 63,C 18) 1.0937 0.000012 0.0001 1.0938
78. B(H 64,C 19) 1.0931 0.000013 0.0001 1.0932
79. B(H 65,C 19) 1.0950 -0.000002 -0.0001 1.0950
80. B(H 66,C 21) 1.0818 -0.000013 -0.0001 1.0818
81. B(H 67,C 23) 1.0810 -0.000023 -0.0001 1.0809
82. B(H 68,C 25) 1.0808 -0.000040 -0.0000 1.0807
83. B(H 69,C 26) 1.0809 -0.000010 0.0000 1.0809
84. B(H 70,C 33) 1.1011 0.000109 0.0000 1.1011
85. A(C 1,C 0,C 27) 119.98 -0.000648 -0.06 119.91
86. A(C 27,C 0,H 43) 118.28 0.000320 0.00 118.28
87. A(C 1,C 0,H 43) 121.44 0.000247 0.08 121.53
88. A(C 0,C 1,C 2) 119.23 0.000336 -0.10 119.12
89. A(C 0,C 1,H 44) 121.94 -0.000243 0.14 122.07
90. A(C 2,C 1,H 44) 118.58 -0.000178 0.03 118.61
91. A(C 33,C 2,H 45) 108.29 0.000853 -0.65 107.64
92. A(C 3,C 2,C 33) 110.64 0.000335 0.31 110.96
93. A(C 1,C 2,H 45) 107.10 0.000081 0.28 107.38
94. A(C 1,C 2,C 33) 104.85 -0.001435 0.38 105.22
95. A(C 1,C 2,C 3) 117.97 0.001907 -0.40 117.57
96. A(C 3,C 2,H 45) 107.61 -0.001712 0.03 107.64
97. A(C 2,C 3,C 4) 108.31 0.000786 0.15 108.46
98. A(C 4,C 3,H 46) 110.59 -0.001095 0.31 110.90
99. A(C 2,C 3,H 47) 109.27 0.000150 0.20 109.47
100. A(C 4,C 3,H 47) 109.44 0.000375 -0.38 109.06
101. A(C 2,C 3,H 46) 110.96 -0.000415 -0.27 110.68
102. A(H 46,C 3,H 47) 108.26 0.000214 -0.01 108.24
103. A(C 3,C 4,H 48) 108.39 -0.000417 0.61 109.00
104. A(C 3,C 4,H 49) 112.16 0.001111 -0.46 111.70
105. A(C 5,C 4,H 48) 111.08 0.003326 0.61 111.70
106. A(C 3,C 4,C 5) 105.00 -0.002953 0.06 105.06
107. A(H 48,C 4,H 49) 108.44 -0.000455 0.46 108.91
108. A(C 5,C 4,H 49) 111.72 -0.000556 -1.21 110.51
109. A(C 4,C 5,C 6) 126.27 -0.001132 -0.79 125.48
110. A(C 4,C 5,C 32) 109.59 -0.003515 0.86 110.45
111. A(C 6,C 5,C 32) 114.88 0.004392 -0.16 114.72
112. A(C 7,C 6,C 35) 110.51 -0.001542 0.18 110.69
113. A(C 5,C 6,C 35) 114.09 0.002077 0.33 114.41
114. A(C 5,C 6,C 7) 127.00 -0.001728 0.69 127.69
115. A(C 6,C 7,H 51) 114.76 0.002905 0.01 114.77
116. A(C 8,C 7,H 50) 110.30 0.000789 0.12 110.42
117. A(C 6,C 7,H 50) 110.95 -0.000383 0.21 111.15
118. A(C 6,C 7,C 8) 100.15 -0.002972 -0.45 99.69
119. A(H 50,C 7,H 51) 108.82 -0.000772 0.17 108.98
120. A(C 8,C 7,H 51) 111.63 0.000347 -0.06 111.57
121. A(C 7,C 8,C 9) 110.69 0.000674 0.14 110.83
122. A(C 9,C 8,H 52) 109.32 -0.000296 -0.01 109.31
123. A(C 7,C 8,H 52) 112.24 -0.000773 0.00 112.24
124. A(C 9,C 8,H 53) 109.68 0.000060 -0.07 109.61
125. A(H 52,C 8,H 53) 107.81 0.000167 -0.08 107.73
126. A(C 7,C 8,H 53) 107.02 0.000180 0.01 107.03
127. A(C 8,C 9,H 55) 110.36 0.001084 -0.23 110.13
128. A(C 10,C 9,H 55) 115.02 0.000076 -0.15 114.88
129. A(C 8,C 9,C 10) 113.51 0.000057 -0.02 113.49
130. A(C 10,C 9,H 54) 102.98 -0.000057 0.34 103.32
131. A(C 8,C 9,H 54) 107.00 -0.001323 0.11 107.11
132. A(H 54,C 9,H 55) 107.19 -0.000094 0.02 107.21
133. A(C 11,C 10,C 35) 118.21 0.000184 0.33 118.54
134. A(C 9,C 10,C 35) 117.27 -0.002088 0.15 117.42
135. A(C 9,C 10,C 11) 122.67 0.001561 -0.03 122.64
136. A(C 10,C 11,C 37) 119.91 -0.001943 -0.01 119.90
137. A(C 12,C 11,C 37) 121.37 0.000550 -0.04 121.34
138. A(C 10,C 11,C 12) 118.66 0.001413 0.01 118.67
139. A(H 56,C 12,H 57) 106.76 -0.000029 0.12 106.88
140. A(C 13,C 12,H 57) 109.05 -0.000040 -0.14 108.91
141. A(C 11,C 12,C 13) 115.89 -0.000037 -0.07 115.82
142. A(C 11,C 12,H 57) 109.90 0.000270 0.11 110.02
143. A(C 13,C 12,H 56) 108.93 0.000062 0.02 108.95
144. A(C 11,C 12,H 56) 105.90 -0.000232 -0.02 105.88
145. A(C 12,C 13,C 14) 115.11 -0.000235 -0.02 115.09
146. A(H 58,C 13,H 59) 106.47 -0.000047 0.00 106.48
147. A(C 12,C 13,H 59) 108.80 -0.000001 -0.01 108.78
148. A(C 14,C 13,H 59) 108.19 -0.000007 0.15 108.34
149. A(C 14,C 13,H 58) 107.77 0.000128 -0.10 107.67
150. A(C 12,C 13,H 58) 110.14 0.000170 -0.01 110.13
151. A(C 13,C 14,C 15) 117.45 -0.000142 0.02 117.47
152. A(C 15,C 14,C 38) 119.82 0.000120 0.02 119.84
153. A(C 13,C 14,C 38) 122.66 0.000028 -0.04 122.62
154. A(C 14,C 15,C 16) 120.74 -0.000278 -0.02 120.72
155. A(C 16,C 15,H 60) 119.88 0.000143 0.02 119.91
156. A(C 14,C 15,H 60) 119.37 0.000135 0.00 119.37
157. A(C 15,C 16,H 61) 119.87 0.000089 0.01 119.89
158. A(C 17,C 16,H 61) 119.45 0.000123 -0.02 119.43
159. A(C 15,C 16,C 17) 120.68 -0.000211 0.00 120.68
160. A(C 18,C 17,C 39) 123.22 0.000213 0.05 123.27
161. A(C 16,C 17,C 39) 119.60 0.000194 0.00 119.60
162. A(C 16,C 17,C 18) 117.17 -0.000410 -0.05 117.12
163. A(C 19,C 18,H 62) 109.07 -0.000017 0.07 109.14
164. A(C 19,C 18,H 63) 109.89 0.000024 -0.06 109.83
165. A(H 62,C 18,H 63) 106.26 0.000005 0.01 106.27
166. A(C 17,C 18,H 63) 108.07 0.000040 -0.09 107.99
167. A(C 17,C 18,H 62) 106.87 -0.000095 0.09 106.95
168. A(C 17,C 18,C 19) 116.20 0.000038 -0.00 116.19
169. A(C 20,C 19,H 65) 106.82 -0.000087 0.05 106.87
170. A(C 20,C 19,H 64) 108.06 -0.000057 -0.04 108.02
171. A(C 18,C 19,C 20) 116.31 0.000219 -0.02 116.29
172. A(C 18,C 19,H 64) 109.73 -0.000058 -0.07 109.67
173. A(H 64,C 19,H 65) 106.32 0.000037 0.00 106.32
174. A(C 18,C 19,H 65) 109.12 -0.000066 0.07 109.20
175. A(C 19,C 20,C 21) 117.62 -0.000541 -0.03 117.59
176. A(C 21,C 20,C 40) 120.03 0.000324 -0.05 119.99
177. A(C 19,C 20,C 40) 122.30 0.000215 0.08 122.38
178. A(C 20,C 21,C 22) 122.33 0.000096 0.01 122.33
179. A(C 22,C 21,H 66) 117.96 -0.000063 0.00 117.96
180. A(C 20,C 21,H 66) 119.67 -0.000040 -0.00 119.66
181. A(C 21,C 22,C 23) 121.24 -0.000338 -0.09 121.15
182. A(C 23,C 22,C 42) 120.47 0.000411 0.02 120.49
183. A(C 21,C 22,C 42) 118.21 -0.000082 0.07 118.28
184. A(C 22,C 23,C 24) 121.33 0.000038 -0.03 121.30
185. A(C 24,C 23,H 67) 119.40 -0.000017 0.01 119.41
186. A(C 22,C 23,H 67) 119.11 -0.000041 0.02 119.13
187. A(C 23,C 24,C 29) 118.62 -0.000645 0.08 118.70
188. A(C 23,C 24,C 25) 122.65 0.000838 -0.17 122.48
189. A(C 25,C 24,C 29) 118.62 -0.000202 0.08 118.69
190. A(C 24,C 25,C 26) 121.38 0.000027 -0.10 121.28
191. A(C 26,C 25,H 68) 120.32 -0.000045 0.06 120.38
192. A(C 24,C 25,H 68) 118.17 -0.000005 0.04 118.21
193. A(C 25,C 26,C 27) 120.22 -0.000173 0.01 120.23
194. A(C 27,C 26,H 69) 119.20 0.000050 -0.02 119.19
195. A(C 25,C 26,H 69) 120.56 0.000122 0.00 120.56
196. A(C 26,C 27,C 28) 118.67 -0.000253 0.09 118.76
197. A(C 0,C 27,C 28) 117.55 -0.000882 0.18 117.73
198. A(C 0,C 27,C 26) 123.25 0.001064 -0.22 123.04
199. A(C 29,C 28,C 33) 121.17 -0.001821 0.07 121.24
200. A(C 27,C 28,C 33) 116.22 0.001006 0.06 116.29
201. A(C 27,C 28,C 29) 122.21 0.000768 -0.17 122.03
202. A(C 28,C 29,C 30) 121.00 -0.000422 -0.02 120.98
203. A(C 24,C 29,C 30) 120.55 0.000631 -0.05 120.51
204. A(C 24,C 29,C 28) 118.08 -0.000245 0.03 118.11
205. A(C 31,C 30,C 42) 120.06 -0.000528 -0.01 120.05
206. A(C 29,C 30,C 42) 119.67 0.000461 -0.08 119.59
207. A(C 29,C 30,C 31) 120.06 0.000101 0.05 120.11
208. A(C 32,C 31,C 34) 122.32 0.002276 -0.00 122.32
209. A(C 30,C 31,C 34) 118.37 -0.000809 -0.12 118.24
210. A(C 30,C 31,C 32) 119.27 -0.001432 0.11 119.38
211. A(C 31,C 32,C 33) 123.11 0.002030 -0.12 122.99
212. A(C 5,C 32,C 33) 120.11 0.004326 -0.26 119.85
213. A(C 5,C 32,C 31) 109.07 -0.006975 0.40 109.47
214. A(C 28,C 33,C 32) 113.98 0.001232 -0.03 113.95
215. A(C 2,C 33,C 32) 111.79 -0.002142 -0.10 111.69
216. A(C 2,C 33,C 28) 105.13 -0.000559 -0.10 105.03
217. A(C 32,C 33,H 70) 109.40 -0.000276 -0.03 109.37
218. A(C 28,C 33,H 70) 109.65 0.000540 -0.13 109.52
219. A(C 2,C 33,H 70) 106.58 0.001240 0.41 106.99
220. A(C 35,C 34,C 36) 118.05 -0.001317 -0.09 117.96
221. A(C 31,C 34,C 36) 120.41 -0.000454 0.21 120.62
222. A(C 31,C 34,C 35) 120.98 0.001785 -0.06 120.92
223. A(C 10,C 35,C 34) 120.97 0.002318 0.23 121.20
224. A(C 6,C 35,C 34) 111.60 -0.006108 0.04 111.64
225. A(C 6,C 35,C 10) 122.73 0.003109 -0.04 122.69
226. A(C 37,C 36,C 41) 120.24 -0.000036 0.02 120.26
227. A(C 34,C 36,C 41) 120.11 -0.000047 -0.11 120.01
228. A(C 34,C 36,C 37) 119.64 0.000088 0.09 119.73
229. A(C 36,C 37,C 38) 119.13 0.000028 -0.04 119.08
230. A(C 11,C 37,C 38) 120.37 -0.000098 0.04 120.41
231. A(C 11,C 37,C 36) 119.98 0.000032 0.04 120.02
232. A(C 37,C 38,C 39) 119.95 -0.000244 0.03 119.98
233. A(C 14,C 38,C 39) 119.30 0.000323 0.00 119.30
234. A(C 14,C 38,C 37) 120.59 -0.000090 -0.03 120.56
235. A(C 38,C 39,C 40) 119.90 0.000130 -0.00 119.90
236. A(C 17,C 39,C 40) 120.20 0.000031 -0.00 120.20
237. A(C 17,C 39,C 38) 119.70 -0.000157 0.01 119.70
238. A(C 39,C 40,C 41) 120.11 0.000689 0.01 120.12
239. A(C 20,C 40,C 41) 119.55 0.000078 0.00 119.56
240. A(C 20,C 40,C 39) 120.22 -0.000771 -0.01 120.21
241. A(C 40,C 41,C 42) 120.39 -0.000380 0.05 120.44
242. A(C 36,C 41,C 42) 119.38 0.000938 -0.06 119.32
243. A(C 36,C 41,C 40) 120.21 -0.000564 -0.00 120.21
244. A(C 30,C 42,C 41) 121.48 0.000913 0.07 121.55
245. A(C 22,C 42,C 41) 119.38 -0.000043 -0.09 119.29
246. A(C 22,C 42,C 30) 119.14 -0.000871 0.02 119.16
247. D(C 2,C 1,C 0,C 27) 3.64 0.000378 -0.29 3.35
248. D(H 44,C 1,C 0,C 27) -170.45 0.001363 -0.98 -171.43
249. D(H 44,C 1,C 0,H 43) 3.13 0.000516 -0.72 2.41
250. D(C 2,C 1,C 0,H 43) 177.22 -0.000468 -0.03 177.19
251. D(C 3,C 2,C 1,H 44) -22.32 0.000096 1.41 -20.91
252. D(C 33,C 2,C 1,C 0) 39.77 0.000499 0.30 40.06
253. D(C 33,C 2,C 1,H 44) -145.94 -0.000458 0.96 -144.98
254. D(H 45,C 2,C 1,H 44) 99.14 -0.000796 1.40 100.55
255. D(H 45,C 2,C 1,C 0) -75.15 0.000160 0.74 -74.41
256. D(C 3,C 2,C 1,C 0) 163.39 0.001052 0.74 164.14
257. D(H 46,C 3,C 2,C 33) 179.12 -0.000079 -0.50 178.61
258. D(C 4,C 3,C 2,C 33) -59.32 -0.001182 -0.19 -59.51
259. D(C 4,C 3,C 2,C 1) -179.99 -0.000948 -0.66 -180.65
260. D(H 47,C 3,C 2,C 33) 59.83 -0.000184 -0.45 59.38
261. D(H 46,C 3,C 2,C 1) 58.45 0.000154 -0.98 57.47
262. D(H 47,C 3,C 2,H 45) 177.96 0.000012 -1.04 176.92
263. D(C 4,C 3,C 2,H 45) 58.81 -0.000986 -0.78 58.03
264. D(H 47,C 3,C 2,C 1) -60.85 0.000050 -0.92 -61.76
265. D(H 46,C 3,C 2,H 45) -62.75 0.000116 -1.10 -63.85
266. D(H 48,C 4,C 3,C 2) -49.49 0.001143 -1.95 -51.43
267. D(C 5,C 4,C 3,C 2) 69.30 0.003247 -0.91 68.39
268. D(H 48,C 4,C 3,H 47) -168.53 0.000285 -2.05 -170.58
269. D(H 49,C 4,C 3,C 2) -169.18 0.001300 -2.62 -171.81
270. D(H 49,C 4,C 3,H 46) -47.40 0.000615 -2.67 -50.07
271. D(H 49,C 4,C 3,H 47) 71.78 0.000442 -2.73 69.05
272. D(C 5,C 4,C 3,H 46) -168.92 0.002562 -0.95 -169.87
273. D(C 5,C 4,C 3,H 47) -49.74 0.002389 -1.01 -50.76
274. D(H 48,C 4,C 3,H 46) 72.30 0.000458 -1.99 70.31
275. D(C 6,C 5,C 4,H 48) -90.64 -0.002483 1.97 -88.67
276. D(C 6,C 5,C 4,H 49) 30.60 -0.001124 2.17 32.76
277. D(C 6,C 5,C 4,C 3) 152.40 -0.001963 0.92 153.33
278. D(C 32,C 5,C 4,H 48) 53.95 -0.001505 1.84 55.78
279. D(C 32,C 5,C 4,H 49) 175.18 -0.000146 2.04 177.22
280. D(C 32,C 5,C 4,C 3) -63.01 -0.000984 0.79 -62.22
281. D(C 35,C 6,C 5,C 4) 79.72 -0.007870 0.61 80.33
282. D(C 35,C 6,C 5,C 32) -63.27 -0.006429 0.48 -62.79
283. D(C 7,C 6,C 5,C 4) -135.44 -0.010463 2.75 -132.69
284. D(C 7,C 6,C 5,C 32) 81.56 -0.009022 2.62 84.19
285. D(H 51,C 7,C 6,C 35) 53.16 -0.000403 -0.92 52.24
286. D(H 50,C 7,C 6,C 5) 31.15 0.001961 -2.63 28.52
287. D(C 8,C 7,C 6,C 35) -66.52 -0.000300 -0.57 -67.09
288. D(C 8,C 7,C 6,C 5) 147.63 0.001175 -2.68 144.95
289. D(H 51,C 7,C 6,C 5) -92.70 0.001072 -3.03 -95.72
290. D(H 50,C 7,C 6,C 35) 177.00 0.000486 -0.52 176.48
291. D(H 53,C 8,C 7,H 51) -171.38 -0.000754 0.37 -171.00
292. D(H 53,C 8,C 7,H 50) 67.51 -0.000549 0.12 67.63
293. D(H 52,C 8,C 7,H 51) 70.54 -0.000633 0.47 71.01
294. D(H 52,C 8,C 7,C 6) -167.54 0.001203 0.20 -167.34
295. D(H 52,C 8,C 7,H 50) -50.57 -0.000428 0.22 -50.36
296. D(C 9,C 8,C 7,H 51) -51.90 -0.000192 0.38 -51.53
297. D(H 53,C 8,C 7,C 6) -49.45 0.001082 0.10 -49.35
298. D(C 9,C 8,C 7,H 50) -173.01 0.000013 0.12 -172.90
299. D(C 9,C 8,C 7,C 6) 70.02 0.001644 0.10 70.12
300. D(H 55,C 9,C 8,H 53) -57.10 -0.002016 2.06 -55.04
301. D(H 55,C 9,C 8,C 7) -174.96 -0.002681 2.01 -172.95
302. D(H 55,C 9,C 8,H 52) 60.91 -0.001954 1.91 62.82
303. D(H 54,C 9,C 8,H 52) -55.38 -0.001663 1.94 -53.45
304. D(H 54,C 9,C 8,H 53) -173.39 -0.001726 2.09 -171.30
305. D(C 10,C 9,C 8,H 53) 73.71 -0.000891 1.63 75.34
306. D(H 54,C 9,C 8,C 7) 68.75 -0.002390 2.04 70.78
307. D(C 10,C 9,C 8,H 52) -168.29 -0.000828 1.48 -166.80
308. D(C 10,C 9,C 8,C 7) -44.16 -0.001555 1.58 -42.57
309. D(C 11,C 10,C 9,C 8) 176.25 -0.001754 -1.12 175.13
310. D(C 11,C 10,C 9,H 54) 60.94 -0.000180 -1.43 59.51
311. D(C 35,C 10,C 9,H 55) 140.48 0.001366 -3.58 136.90
312. D(C 35,C 10,C 9,C 8) 12.03 -0.000320 -3.10 8.93
313. D(C 11,C 10,C 9,H 55) -55.31 -0.000068 -1.60 -56.91
314. D(C 35,C 10,C 9,H 54) -103.27 0.001254 -3.41 -106.68
315. D(C 37,C 11,C 10,C 35) 14.97 0.001612 -2.30 12.67
316. D(C 37,C 11,C 10,C 9) -149.10 0.003395 -4.24 -153.34
317. D(C 12,C 11,C 10,C 35) -162.35 0.001100 -0.81 -163.16
318. D(C 12,C 11,C 10,C 9) 33.58 0.002883 -2.74 30.83
319. D(H 57,C 12,C 11,C 37) 146.91 0.000087 0.08 146.99
320. D(H 57,C 12,C 11,C 10) -35.81 0.000538 -1.45 -37.26
321. D(H 56,C 12,C 11,C 37) -98.13 0.000060 0.26 -97.86
322. D(H 56,C 12,C 11,C 10) 79.15 0.000511 -1.26 77.89
323. D(C 13,C 12,C 11,C 37) 22.74 -0.000055 0.23 22.98
324. D(C 13,C 12,C 11,C 10) -159.97 0.000396 -1.29 -161.27
325. D(H 59,C 13,C 12,H 56) -24.12 0.000466 -0.86 -24.98
326. D(H 58,C 13,C 12,H 57) -24.31 0.000405 -0.77 -25.08
327. D(H 58,C 13,C 12,H 56) -140.48 0.000428 -0.85 -141.32
328. D(H 58,C 13,C 12,C 11) 100.29 0.000706 -0.79 99.50
329. D(H 59,C 13,C 12,C 11) -143.35 0.000745 -0.80 -144.15
330. D(C 14,C 13,C 12,H 57) -146.38 0.000273 -0.61 -146.99
331. D(C 14,C 13,C 12,H 56) 97.45 0.000295 -0.69 96.77
332. D(H 59,C 13,C 12,H 57) 92.04 0.000443 -0.78 91.26
333. D(C 14,C 13,C 12,C 11) -21.78 0.000574 -0.63 -22.41
334. D(C 38,C 14,C 13,H 58) -112.02 -0.000778 0.77 -111.26
335. D(C 38,C 14,C 13,H 59) 133.22 -0.000785 0.74 133.96
336. D(C 15,C 14,C 13,H 58) 65.22 -0.000647 0.67 65.89
337. D(C 15,C 14,C 13,H 59) -49.53 -0.000654 0.64 -48.89
338. D(C 38,C 14,C 13,C 12) 11.32 -0.000620 0.66 11.97
339. D(C 15,C 14,C 13,C 12) -171.44 -0.000488 0.56 -170.88
340. D(H 60,C 15,C 14,C 38) 178.66 -0.000043 0.08 178.74
341. D(H 60,C 15,C 14,C 13) 1.34 -0.000169 0.17 1.51
342. D(C 16,C 15,C 14,C 38) -1.83 -0.000120 0.09 -1.74
343. D(C 16,C 15,C 14,C 13) -179.16 -0.000246 0.19 -178.97
344. D(H 61,C 16,C 15,C 14) -178.24 0.000139 -0.14 -178.38
345. D(C 17,C 16,C 15,H 60) -178.21 -0.000053 0.01 -178.20
346. D(C 17,C 16,C 15,C 14) 2.29 0.000024 -0.00 2.29
347. D(H 61,C 16,C 15,H 60) 1.26 0.000061 -0.13 1.13
348. D(C 39,C 17,C 16,H 61) -178.89 0.000008 0.00 -178.89
349. D(C 39,C 17,C 16,C 15) 0.59 0.000122 -0.14 0.45
350. D(C 18,C 17,C 16,H 61) 2.26 0.000186 -0.20 2.06
351. D(C 18,C 17,C 16,C 15) -178.26 0.000300 -0.34 -178.60
352. D(H 63,C 18,C 17,C 39) 130.80 0.000437 -0.64 130.16
353. D(H 62,C 18,C 17,C 39) -115.20 0.000415 -0.63 -115.83
354. D(H 62,C 18,C 17,C 16) 63.61 0.000229 -0.43 63.18
355. D(H 63,C 18,C 17,C 16) -50.40 0.000251 -0.43 -50.83
356. D(C 19,C 18,C 17,C 39) 6.78 0.000346 -0.48 6.30
357. D(C 19,C 18,C 17,C 16) -174.41 0.000160 -0.27 -174.69
358. D(H 65,C 19,C 18,H 63) 120.30 -0.000174 0.21 120.51
359. D(H 65,C 19,C 18,C 17) -116.62 -0.000073 0.04 -116.58
360. D(H 64,C 19,C 18,H 63) 4.18 -0.000149 0.20 4.38
361. D(H 64,C 19,C 18,H 62) -111.93 -0.000159 0.19 -111.74
362. D(H 64,C 19,C 18,C 17) 127.25 -0.000047 0.03 127.29
363. D(C 20,C 19,C 18,H 63) -118.83 -0.000188 0.33 -118.50
364. D(H 65,C 19,C 18,H 62) 4.19 -0.000184 0.20 4.39
365. D(C 20,C 19,C 18,H 62) 125.06 -0.000197 0.32 125.38
366. D(C 20,C 19,C 18,C 17) 4.24 -0.000086 0.16 4.40
367. D(C 40,C 20,C 19,H 65) 109.63 -0.000139 0.35 109.98
368. D(C 40,C 20,C 19,H 64) -136.34 -0.000166 0.36 -135.98
369. D(C 40,C 20,C 19,C 18) -12.46 -0.000132 0.22 -12.24
370. D(C 21,C 20,C 19,H 65) -67.92 -0.000088 0.24 -67.68
371. D(C 21,C 20,C 19,H 64) 46.12 -0.000115 0.25 46.36
372. D(C 21,C 20,C 19,C 18) 169.99 -0.000081 0.11 170.11
373. D(C 22,C 21,C 20,C 19) 174.18 -0.000148 -0.06 174.12
374. D(H 66,C 21,C 20,C 40) 179.16 0.000089 -0.23 178.93
375. D(H 66,C 21,C 20,C 19) -3.23 0.000037 -0.12 -3.35
376. D(C 22,C 21,C 20,C 40) -3.42 -0.000096 -0.17 -3.60
377. D(C 42,C 22,C 21,H 66) 178.14 -0.000137 0.38 178.51
378. D(C 42,C 22,C 21,C 20) 0.68 0.000045 0.32 1.00
379. D(C 23,C 22,C 21,H 66) 1.31 0.000031 0.46 1.77
380. D(C 23,C 22,C 21,C 20) -176.14 0.000213 0.40 -175.74
381. D(H 67,C 23,C 22,C 42) -178.75 0.000372 -0.20 -178.95
382. D(H 67,C 23,C 22,C 21) -2.00 0.000184 -0.28 -2.28
383. D(C 24,C 23,C 22,C 42) -3.32 0.000095 -0.30 -3.62
384. D(C 24,C 23,C 22,C 21) 173.43 -0.000093 -0.38 173.05
385. D(C 29,C 24,C 23,H 67) 179.19 -0.000286 0.36 179.55
386. D(C 29,C 24,C 23,C 22) 3.77 -0.000007 0.46 4.23
387. D(C 25,C 24,C 23,H 67) 3.06 -0.000132 0.60 3.66
388. D(C 25,C 24,C 23,C 22) -172.36 0.000146 0.70 -171.66
389. D(H 68,C 25,C 24,C 29) 176.92 0.000121 -0.34 176.59
390. D(H 68,C 25,C 24,C 23) -6.94 -0.000049 -0.58 -7.52
391. D(C 26,C 25,C 24,C 29) -7.20 -0.000236 -0.30 -7.50
392. D(C 26,C 25,C 24,C 23) 168.93 -0.000405 -0.54 168.39
393. D(H 69,C 26,C 25,H 68) 0.29 -0.000101 0.42 0.72
394. D(H 69,C 26,C 25,C 24) -175.49 0.000261 0.39 -175.11
395. D(C 27,C 26,C 25,H 68) 178.95 -0.000172 0.41 179.35
396. D(C 27,C 26,C 25,C 24) 3.16 0.000190 0.37 3.53
397. D(C 28,C 27,C 26,H 69) -176.09 0.000092 -0.07 -176.15
398. D(C 28,C 27,C 26,C 25) 5.24 0.000161 -0.05 5.19
399. D(C 0,C 27,C 26,H 69) 12.42 0.000745 -0.47 11.94
400. D(C 0,C 27,C 26,C 25) -166.26 0.000814 -0.45 -166.71
401. D(C 28,C 27,C 0,H 43) 165.29 0.000198 -0.20 165.09
402. D(C 28,C 27,C 0,C 1) -20.93 -0.000624 0.06 -20.88
403. D(C 26,C 27,C 0,H 43) -23.13 -0.000400 0.19 -22.94
404. D(C 26,C 27,C 0,C 1) 150.65 -0.001221 0.45 151.10
405. D(C 33,C 28,C 27,C 26) 177.47 -0.000001 0.00 177.47
406. D(C 33,C 28,C 27,C 0) -10.55 -0.000452 0.35 -10.20
407. D(C 29,C 28,C 27,C 26) -9.75 -0.000554 -0.33 -10.08
408. D(C 29,C 28,C 27,C 0) 162.23 -0.001005 0.02 162.25
409. D(C 30,C 29,C 28,C 33) 5.00 0.000417 0.35 5.35
410. D(C 30,C 29,C 28,C 27) -167.43 0.000785 0.70 -166.73
411. D(C 24,C 29,C 28,C 33) 178.07 0.000123 0.04 178.11
412. D(C 24,C 29,C 28,C 27) 5.64 0.000491 0.39 6.03
413. D(C 30,C 29,C 24,C 25) 175.92 -0.000414 -0.40 175.53
414. D(C 30,C 29,C 24,C 23) -0.37 -0.000309 -0.15 -0.52
415. D(C 28,C 29,C 24,C 25) 2.82 -0.000046 -0.08 2.74
416. D(C 28,C 29,C 24,C 23) -173.47 0.000059 0.16 -173.31
417. D(C 42,C 30,C 29,C 28) 169.41 0.000099 -0.64 168.78
418. D(C 42,C 30,C 29,C 24) -3.49 0.000463 -0.32 -3.81
419. D(C 31,C 30,C 29,C 28) -5.40 -0.000310 -0.21 -5.61
420. D(C 31,C 30,C 29,C 24) -178.30 0.000054 0.11 -178.19
421. D(C 34,C 31,C 30,C 42) -0.55 -0.000024 -0.35 -0.90
422. D(C 34,C 31,C 30,C 29) 174.24 0.000438 -0.78 173.46
423. D(C 32,C 31,C 30,C 42) -178.24 -0.001051 0.65 -177.59
424. D(C 32,C 31,C 30,C 29) -3.45 -0.000589 0.22 -3.24
425. D(C 33,C 32,C 31,C 34) -164.66 0.000668 0.61 -164.06
426. D(C 33,C 32,C 31,C 30) 12.94 0.001659 -0.43 12.51
427. D(C 5,C 32,C 31,C 34) -15.44 0.000563 0.53 -14.92
428. D(C 5,C 32,C 31,C 30) 162.16 0.001554 -0.51 161.65
429. D(C 33,C 32,C 5,C 6) -159.77 0.001818 -1.07 -160.83
430. D(C 33,C 32,C 5,C 4) 51.23 0.002715 -0.63 50.60
431. D(C 31,C 32,C 5,C 6) 49.94 0.002594 -1.05 48.88
432. D(C 31,C 32,C 5,C 4) -99.06 0.003491 -0.61 -99.68
433. D(H 70,C 33,C 32,C 5) 78.10 0.000333 0.64 78.73
434. D(C 28,C 33,C 32,C 31) -12.75 -0.001732 0.57 -12.18
435. D(C 28,C 33,C 32,C 5) -158.75 0.001705 0.46 -158.30
436. D(C 2,C 33,C 32,C 5) -39.71 0.000280 0.22 -39.50
437. D(H 70,C 33,C 28,C 29) 126.60 0.001132 -0.64 125.96
438. D(H 70,C 33,C 28,C 27) -60.54 0.000784 -0.99 -61.52
439. D(C 32,C 33,C 28,C 29) 3.59 0.000200 -0.50 3.09
440. D(C 32,C 33,C 28,C 27) 176.45 -0.000148 -0.85 175.60
441. D(C 2,C 33,C 28,C 29) -119.17 0.002526 -0.27 -119.45
442. D(C 2,C 33,C 28,C 27) 53.69 0.002177 -0.62 53.07
443. D(H 70,C 33,C 2,H 45) 164.94 -0.000478 0.39 165.33
444. D(H 70,C 33,C 2,C 3) -77.34 -0.001850 0.22 -77.12
445. D(H 70,C 33,C 2,C 1) 50.86 -0.000255 0.17 51.03
446. D(C 32,C 33,C 2,H 45) -75.57 -0.001253 0.56 -75.01
447. D(C 32,C 33,C 2,C 3) 42.15 -0.002624 0.38 42.53
448. D(C 2,C 33,C 32,C 31) 106.29 -0.003157 0.33 106.62
449. D(C 32,C 33,C 2,C 1) 170.35 -0.001030 0.34 170.69
450. D(C 28,C 33,C 2,H 45) 48.59 -0.001388 0.40 48.99
451. D(C 28,C 33,C 2,C 3) 166.30 -0.002760 0.22 166.53
452. D(H 70,C 33,C 32,C 31) -135.90 -0.003103 0.75 -135.15
453. D(C 28,C 33,C 2,C 1) -65.50 -0.001165 0.18 -65.32
454. D(C 36,C 34,C 31,C 32) -178.68 0.000788 -0.59 -179.27
455. D(C 36,C 34,C 31,C 30) 3.70 -0.000179 0.44 4.14
456. D(C 35,C 34,C 31,C 32) -7.44 0.000776 -0.04 -7.48
457. D(C 35,C 34,C 31,C 30) 174.94 -0.000191 0.99 175.93
458. D(C 10,C 35,C 34,C 31) -158.61 0.001253 -1.05 -159.66
459. D(C 6,C 35,C 34,C 36) 169.16 0.000291 0.08 169.24
460. D(C 6,C 35,C 34,C 31) -2.28 0.000237 -0.49 -2.77
461. D(C 34,C 35,C 10,C 11) -21.57 -0.002612 1.81 -19.75
462. D(C 34,C 35,C 10,C 9) 143.37 -0.003735 3.64 147.01
463. D(C 6,C 35,C 10,C 11) -175.22 0.000721 1.18 -174.05
464. D(C 6,C 35,C 10,C 9) -10.29 -0.000401 3.00 -7.29
465. D(C 34,C 35,C 6,C 7) -115.26 0.003364 -1.58 -116.84
466. D(C 34,C 35,C 6,C 5) 35.33 0.000881 0.37 35.70
467. D(C 10,C 35,C 6,C 7) 40.58 0.002053 -0.94 39.64
468. D(C 10,C 35,C 34,C 36) 12.83 0.001306 -0.48 12.35
469. D(C 10,C 35,C 6,C 5) -168.83 -0.000430 1.01 -167.82
470. D(C 41,C 36,C 34,C 35) -176.90 -0.000023 -0.82 -177.72
471. D(C 41,C 36,C 34,C 31) -5.41 0.000230 -0.29 -5.70
472. D(C 37,C 36,C 34,C 35) 2.38 0.000411 -0.42 1.96
473. D(C 37,C 36,C 34,C 31) 173.87 0.000665 0.11 173.98
474. D(C 38,C 37,C 36,C 34) 179.61 -0.000201 -0.33 179.28
475. D(C 11,C 37,C 36,C 41) 170.68 -0.000078 0.36 171.05
476. D(C 11,C 37,C 36,C 34) -8.60 -0.000513 -0.03 -8.63
477. D(C 38,C 37,C 11,C 12) -11.23 -0.000189 0.19 -11.04
478. D(C 38,C 37,C 11,C 10) 171.53 -0.000736 1.73 173.26
479. D(C 36,C 37,C 11,C 12) 177.09 0.000116 -0.11 176.98
480. D(C 38,C 37,C 36,C 41) -1.11 0.000234 0.06 -1.04
481. D(C 36,C 37,C 11,C 10) -0.16 -0.000431 1.43 1.27
482. D(C 39,C 38,C 37,C 36) -4.45 -0.000113 -0.00 -4.45
483. D(C 39,C 38,C 37,C 11) -176.21 0.000189 -0.30 -176.51
484. D(C 14,C 38,C 37,C 36) 170.82 -0.000257 0.10 170.92
485. D(C 14,C 38,C 37,C 11) -0.94 0.000045 -0.20 -1.14
486. D(C 39,C 38,C 14,C 15) -1.43 0.000035 -0.05 -1.48
487. D(C 39,C 38,C 14,C 13) 175.75 0.000162 -0.14 175.60
488. D(C 37,C 38,C 14,C 15) -176.73 0.000204 -0.15 -176.88
489. D(C 37,C 38,C 14,C 13) 0.45 0.000331 -0.25 0.20
490. D(C 40,C 39,C 38,C 14) -170.60 0.000069 -0.10 -170.70
491. D(C 17,C 39,C 38,C 37) 179.59 -0.000046 0.01 179.59
492. D(C 17,C 39,C 38,C 14) 4.25 0.000114 -0.09 4.16
493. D(C 40,C 39,C 17,C 18) -10.23 -0.000342 0.41 -9.82
494. D(C 40,C 39,C 17,C 16) 171.00 -0.000145 0.19 171.19
495. D(C 38,C 39,C 17,C 18) 174.94 -0.000393 0.40 175.34
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000092 -0.00 4.73
497. D(C 38,C 39,C 17,C 16) -3.84 -0.000195 0.19 -3.65
498. D(C 41,C 40,C 20,C 21) 3.30 -0.000031 -0.13 3.17
499. D(C 41,C 40,C 20,C 19) -174.19 0.000042 -0.25 -174.44
500. D(C 39,C 40,C 20,C 21) -172.76 -0.000009 -0.21 -172.97
501. D(C 39,C 40,C 20,C 19) 9.75 0.000063 -0.32 9.42
502. D(C 41,C 40,C 39,C 38) 0.62 0.000214 -0.06 0.56
503. D(C 41,C 40,C 39,C 17) -174.21 0.000178 -0.07 -174.27
504. D(C 20,C 40,C 39,C 38) 176.66 0.000168 0.02 176.67
505. D(C 20,C 40,C 39,C 17) 1.83 0.000132 0.01 1.84
506. D(C 42,C 41,C 40,C 39) 175.58 0.000106 0.35 175.93
507. D(C 42,C 41,C 40,C 20) -0.49 0.000186 0.28 -0.21
508. D(C 36,C 41,C 40,C 39) -6.22 -0.000083 0.12 -6.10
509. D(C 36,C 41,C 40,C 20) 177.71 -0.000003 0.05 177.76
510. D(C 42,C 41,C 36,C 37) -175.30 -0.000386 -0.35 -175.65
511. D(C 42,C 41,C 36,C 34) 3.98 0.000052 0.05 4.02
512. D(C 40,C 41,C 36,C 37) 6.48 -0.000175 -0.13 6.35
513. D(C 40,C 41,C 36,C 34) -174.24 0.000263 0.27 -173.97
514. D(C 30,C 42,C 41,C 36) -0.82 -0.000200 0.02 -0.79
515. D(C 22,C 42,C 41,C 40) -2.21 -0.000214 -0.12 -2.33
516. D(C 22,C 42,C 41,C 36) 179.58 0.000000 0.10 179.68
517. D(C 41,C 42,C 30,C 31) -0.84 0.000250 0.13 -0.71
518. D(C 41,C 42,C 30,C 29) -175.65 -0.000192 0.56 -175.09
519. D(C 22,C 42,C 30,C 31) 178.77 0.000053 0.05 178.81
520. D(C 22,C 42,C 30,C 29) 3.96 -0.000388 0.48 4.43
521. D(C 41,C 42,C 22,C 23) 178.98 -0.000095 -0.26 178.72
522. D(C 41,C 42,C 22,C 21) 2.13 0.000096 -0.17 1.96
523. D(C 30,C 42,C 22,C 23) -0.64 0.000093 -0.17 -0.81
524. D(C 30,C 42,C 41,C 40) 177.40 -0.000414 -0.20 177.20
525. D(C 30,C 42,C 22,C 21) -177.48 0.000284 -0.09 -177.57
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 22 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.907986 -2.424398 4.405882
C 5.824608 -1.383036 3.572468
C 7.088812 -0.676977 3.151337
C 7.011856 0.245621 1.939656
C 8.402097 0.862707 1.708366
C 9.274554 -0.291069 1.260706
C 10.426023 -0.181870 0.447665
C 10.779265 -1.004708 -0.753146
C 11.477260 0.070997 -1.609273
C 12.822248 0.462576 -0.999659
C 12.778109 0.626344 0.502706
C 13.921107 0.883879 1.267835
C 15.042733 1.668562 0.647165
C 16.400793 1.542092 1.331989
C 16.351218 1.114398 2.769784
C 17.528998 1.169590 3.493145
C 17.564263 0.771658 4.815678
C 16.433132 0.265349 5.431017
C 16.552819 -0.112576 6.879821
C 15.329212 -0.786241 7.505611
C 14.186391 -1.086068 6.576548
C 13.172651 -1.866382 7.052474
C 11.995595 -2.110791 6.310953
C 10.939553 -2.838127 6.854730
C 9.723296 -2.960374 6.184286
C 8.579777 -3.543461 6.783452
C 7.347741 -3.443857 6.204528
C 7.201378 -2.816787 4.951937
C 8.338797 -2.404643 4.275658
C 9.602002 -2.401578 4.879823
C 10.699260 -1.722554 4.279925
C 10.556090 -1.130144 2.983991
C 9.360826 -1.283526 2.293074
C 8.123502 -1.798881 2.925776
C 11.664298 -0.315148 2.465649
C 11.619844 0.227654 1.154915
C 12.858808 -0.197206 3.184147
C 13.964829 0.489390 2.607431
C 15.188606 0.616931 3.369167
C 15.243572 0.146866 4.702042
C 14.112847 -0.550647 5.266106
C 12.968233 -0.772487 4.493340
C 11.883381 -1.534044 5.013129
H 5.024676 -2.930348 4.767939
H 4.875992 -0.977727 3.254854
H 7.431075 -0.074244 4.009179
H 6.260952 1.023488 2.094199
H 6.727499 -0.334087 1.057730
H 8.758972 1.299906 2.647828
H 8.375575 1.639981 0.944572
H 9.883164 -1.369517 -1.257322
H 11.442249 -1.849673 -0.550427
H 11.629600 -0.255711 -2.639914
H 10.816313 0.941990 -1.630311
H 13.501646 -0.389470 -1.141476
H 13.247765 1.308089 -1.540908
H 14.726005 2.718267 0.675263
H 15.150338 1.398448 -0.403146
H 17.029519 0.824556 0.793099
H 16.913846 2.506295 1.277360
H 18.427360 1.536117 3.016403
H 18.485897 0.845053 5.375873
H 16.778430 0.805724 7.431704
H 17.428605 -0.758748 6.989114
H 15.629274 -1.721584 7.985370
H 14.932950 -0.145962 8.300600
H 13.242048 -2.286481 8.046923
H 11.041970 -3.251617 7.848199
H 8.693355 -4.014887 7.749299
H 6.470851 -3.824234 6.709310
H 7.654394 -2.540169 2.260251
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.164476 -4.581447 8.325910
1 C 6.0000 0 12.011 11.006913 -2.613560 6.750986
2 C 6.0000 0 12.011 13.395913 -1.279301 5.955164
3 C 6.0000 0 12.011 13.250487 0.464156 3.665419
4 C 6.0000 0 12.011 15.877662 1.630280 3.228344
5 C 6.0000 0 12.011 17.526367 -0.550040 2.382390
6 C 6.0000 0 12.011 19.702328 -0.343685 0.845964
7 C 6.0000 0 12.011 20.369859 -1.898623 -1.423240
8 C 6.0000 0 12.011 21.688879 0.134165 -3.041086
9 C 6.0000 0 12.011 24.230537 0.874142 -1.889082
10 C 6.0000 0 12.011 24.147127 1.183618 0.949977
11 C 6.0000 0 12.011 26.307080 1.670290 2.395860
12 C 6.0000 0 12.011 28.426646 3.153125 1.222965
13 C 6.0000 0 12.011 30.993008 2.914132 2.517094
14 C 6.0000 0 12.011 30.899324 2.105906 5.234133
15 C 6.0000 0 12.011 33.125006 2.210205 6.601087
16 C 6.0000 0 12.011 33.191646 1.458222 9.100313
17 C 6.0000 0 12.011 31.054119 0.501436 10.263136
18 C 6.0000 0 12.011 31.280295 -0.212738 13.000977
19 C 6.0000 0 12.011 28.968013 -1.485781 14.183548
20 C 6.0000 0 12.011 26.808393 -2.052372 12.427875
21 C 6.0000 0 12.011 24.892704 -3.526951 13.327244
22 C 6.0000 0 12.011 22.668389 -3.988816 11.925973
23 C 6.0000 0 12.011 20.672760 -5.363283 12.953563
24 C 6.0000 0 12.011 18.374367 -5.594297 11.686606
25 C 6.0000 0 12.011 16.213429 -6.696171 12.818866
26 C 6.0000 0 12.011 13.885219 -6.507947 11.724859
27 C 6.0000 0 12.011 13.608633 -5.322956 9.357804
28 C 6.0000 0 12.011 15.758043 -4.544117 8.079823
29 C 6.0000 0 12.011 18.145155 -4.538324 9.221529
30 C 6.0000 0 12.011 20.218671 -3.255156 8.087886
31 C 6.0000 0 12.011 19.948118 -2.135663 5.638927
32 C 6.0000 0 12.011 17.689397 -2.425513 4.333282
33 C 6.0000 0 12.011 15.351194 -3.399392 5.528915
34 C 6.0000 0 12.011 22.042328 -0.595544 4.659402
35 C 6.0000 0 12.011 21.958323 0.430204 2.182474
36 C 6.0000 0 12.011 24.299626 -0.372665 6.017165
37 C 6.0000 0 12.011 26.389703 0.924814 4.927331
38 C 6.0000 0 12.011 28.702306 1.165830 6.366804
39 C 6.0000 0 12.011 28.806176 0.277537 8.885571
40 C 6.0000 0 12.011 26.669415 -1.040573 9.951498
41 C 6.0000 0 12.011 24.506409 -1.459790 8.491181
42 C 6.0000 0 12.011 22.456335 -2.898923 9.473441
43 H 1.0000 0 1.008 9.495262 -5.537555 9.010100
44 H 1.0000 0 1.008 9.214289 -1.847635 6.150784
45 H 1.0000 0 1.008 14.042697 -0.140301 7.576251
46 H 1.0000 0 1.008 11.831485 1.934113 3.957463
47 H 1.0000 0 1.008 12.713130 -0.631333 1.998819
48 H 1.0000 0 1.008 16.552059 2.456467 5.003670
49 H 1.0000 0 1.008 15.827543 3.099115 1.784983
50 H 1.0000 0 1.008 18.676473 -2.588011 -2.375994
51 H 1.0000 0 1.008 21.622717 -3.495375 -1.040156
52 H 1.0000 0 1.008 21.976759 -0.483223 -4.988714
53 H 1.0000 0 1.008 20.439869 1.780104 -3.080842
54 H 1.0000 0 1.008 25.514414 -0.735992 -2.157076
55 H 1.0000 0 1.008 25.034648 2.471929 -2.911894
56 H 1.0000 0 1.008 27.828117 5.136781 1.276063
57 H 1.0000 0 1.008 28.629989 2.642684 -0.761835
58 H 1.0000 0 1.008 32.181127 1.558184 1.498739
59 H 1.0000 0 1.008 31.962536 4.736212 2.413860
60 H 1.0000 0 1.008 34.822663 2.902841 5.700176
61 H 1.0000 0 1.008 34.933282 1.596919 10.158927
62 H 1.0000 0 1.008 31.706637 1.522598 14.043886
63 H 1.0000 0 1.008 32.935290 -1.433827 13.207512
64 H 1.0000 0 1.008 29.535047 -3.253322 15.090163
65 H 1.0000 0 1.008 28.219185 -0.275829 15.685860
66 H 1.0000 0 1.008 25.023845 -4.320823 15.206480
67 H 1.0000 0 1.008 20.866299 -6.144665 14.830946
68 H 1.0000 0 1.008 16.428061 -7.587036 14.644053
69 H 1.0000 0 1.008 12.228136 -7.226755 12.678759
70 H 1.0000 0 1.008 14.464707 -4.800224 4.271256
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:26.475
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.40422865470803
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2814315 -0.108281E+03 0.563E-01 0.05 0.0 T
2 -108.1264735 0.154958E+00 0.160E+00 0.63 1.0 T
3 -108.2929054 -0.166432E+00 0.276E-01 0.02 1.0 T
4 -108.2783510 0.145544E-01 0.551E-01 0.06 1.0 T
5 -108.2953243 -0.169732E-01 0.195E-01 0.02 1.0 T
6 -108.2955645 -0.240212E-03 0.180E-01 0.02 1.0 T
7 -108.2974790 -0.191451E-02 0.263E-02 0.01 1.0 T
8 -108.2973493 0.129686E-03 0.572E-02 0.01 1.0 T
9 -108.2975051 -0.155820E-03 0.254E-02 0.01 1.0 T
10 -108.2975376 -0.324757E-04 0.115E-02 0.01 1.0 T
11 -108.2975452 -0.759540E-05 0.269E-03 0.01 4.4 T
12 -108.2975456 -0.409249E-06 0.770E-04 0.01 15.4 T
13 -108.2975456 -0.353508E-07 0.565E-05 0.01 209.9 T
*** convergence criteria satisfied after 13 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6529378 -17.7673
... ... ... ...
94 2.0000 -0.3836168 -10.4387
95 2.0000 -0.3796193 -10.3300
96 2.0000 -0.3713437 -10.1048
97 2.0000 -0.3639115 -9.9025
98 2.0000 -0.3610626 -9.8250
99 2.0000 -0.3339754 -9.0879
100 1.0913 -0.3024276 -8.2295 (HOMO)
101 0.9087 -0.3020797 -8.2200 (LUMO)
102 -0.2705480 -7.3620
103 -0.2440959 -6.6422
104 -0.2342315 -6.3738
105 -0.2291019 -6.2342
... ... ...
200 0.7506568 20.4264
-------------------------------------------------------------
HL-Gap 0.0003479 Eh 0.0095 eV
Fermi-level -0.3022536 Eh -8.2247 eV
SCC (total) 0 d, 0 h, 0 min, 0.180 sec
SCC setup ... 0 min, 0.001 sec ( 0.642%)
Dispersion ... 0 min, 0.002 sec ( 1.260%)
classical contributions ... 0 min, 0.001 sec ( 0.280%)
integral evaluation ... 0 min, 0.023 sec ( 12.509%)
iterations ... 0 min, 0.081 sec ( 44.773%)
molecular gradient ... 0 min, 0.072 sec ( 40.120%)
printout ... 0 min, 0.001 sec ( 0.405%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.396264528173 Eh ::
:: gradient norm 0.079433827462 Eh/a0 ::
:: HOMO-LUMO gap 0.009466836341 eV ::
::.................................................::
:: SCC energy -108.297545628858 Eh ::
:: -> isotropic ES 0.005963100938 Eh ::
:: -> anisotropic ES 0.012160784859 Eh ::
:: -> anisotropic XC 0.047593154765 Eh ::
:: -> dispersion -0.113680889207 Eh ::
:: repulsion energy 1.900807466680 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.396264528173 Eh |
| GRADIENT NORM 0.079433827462 Eh/α |
| HOMO-LUMO GAP 0.009466836341 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:26.694
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.219 sec
* cpu-time: 0 d, 0 h, 0 min, 0.219 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.181 sec
* cpu-time: 0 d, 0 h, 0 min, 0.180 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.396264528170
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.396264528 Eh
Current gradient norm .... 0.079433827 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 .... 0.642854515
Lowest eigenvalues of augmented Hessian:
-0.020334038 -0.001551318 0.007856331 0.009723835 0.012009813
Length of the computed step .... 1.191542223
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.020334
iter: 1 x= -0.026760 g= 206.931845 f(x)= 1.329773
iter: 2 x= -0.035551 g= 64.995536 f(x)= 0.571361
iter: 3 x= -0.046149 g= 22.033373 f(x)= 0.233505
iter: 4 x= -0.055913 g= 8.707007 f(x)= 0.085014
iter: 5 x= -0.061091 g= 4.519901 f(x)= 0.023406
iter: 6 x= -0.062044 g= 3.359999 f(x)= 0.003201
iter: 7 x= -0.062069 g= 3.191430 f(x)= 0.000081
iter: 8 x= -0.062069 g= 3.187084 f(x)= 0.000000
iter: 9 x= -0.062069 g= 3.187081 f(x)= 0.000000
The output lambda is .... -0.062069 (9 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0518078755 RMS(Int)= 0.2741854501
Iter 1: RMS(Cart)= 0.0013613074 RMS(Int)= 0.0004940133
Iter 2: RMS(Cart)= 0.0000605883 RMS(Int)= 0.0000225159
Iter 3: RMS(Cart)= 0.0000037854 RMS(Int)= 0.0000016978
Iter 4: RMS(Cart)= 0.0000002152 RMS(Int)= 0.0000001001
Iter 5: RMS(Cart)= 0.0000000143 RMS(Int)= 0.0000000070
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0044464219 0.0000050000 NO
RMS gradient 0.0025092418 0.0001000000 NO
MAX gradient 0.0171703388 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0791228311 0.0040000000 NO
........................................................
Max(Bonds) 0.0237 Max(Angles) 1.54
Max(Dihed) 4.53 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) 1.3364 0.000756 -0.0030 1.3334
2. B(C 2,C 1) 1.5080 0.001322 -0.0027 1.5053
3. B(C 3,C 2) 1.5249 0.000079 -0.0037 1.5212
4. B(C 4,C 3) 1.5385 0.002729 -0.0057 1.5329
5. B(C 5,C 4) 1.5142 0.002037 0.0008 1.5150
6. B(C 6,C 5) 1.4138 -0.015908 0.0237 1.4375
7. B(C 7,C 6) 1.4979 -0.000780 -0.0129 1.4850
8. B(C 8,C 7) 1.5418 0.000479 -0.0031 1.5387
9. B(C 9,C 8) 1.5277 0.001160 -0.0005 1.5273
10. B(C 10,C 9) 1.5119 -0.000893 -0.0064 1.5056
11. B(C 11,C 10) 1.3994 0.004961 0.0054 1.4048
12. B(C 12,C 11) 1.5030 0.000316 0.0022 1.5052
13. B(C 13,C 12) 1.5262 -0.000162 0.0003 1.5265
14. B(C 14,C 13) 1.5009 -0.000105 -0.0006 1.5003
15. B(C 15,C 14) 1.3833 0.001480 0.0014 1.3846
16. B(C 16,C 15) 1.3816 -0.002297 -0.0016 1.3799
17. B(C 17,C 16) 1.3836 0.001777 0.0011 1.3848
18. B(C 18,C 17) 1.5021 -0.000331 -0.0002 1.5019
19. B(C 19,C 18) 1.5306 -0.000332 -0.0003 1.5303
20. B(C 20,C 19) 1.5030 -0.000061 -0.0004 1.5027
21. B(C 21,C 20) 1.3649 -0.000004 0.0000 1.3649
22. B(C 22,C 21) 1.4125 -0.001265 -0.0036 1.4088
23. B(C 23,C 22) 1.3928 0.001213 -0.0004 1.3924
24. B(C 24,C 23) 1.3942 -0.001144 -0.0031 1.3911
25. B(C 25,C 24) 1.4166 0.000733 -0.0023 1.4142
26. B(C 26,C 25) 1.3649 0.000230 -0.0022 1.3627
27. B(C 27,C 26) 1.4084 0.000400 -0.0016 1.4068
28. B(C 27,C 0) 1.4577 -0.000062 -0.0027 1.4550
29. B(C 28,C 27) 1.3860 -0.002131 0.0038 1.3898
30. B(C 29,C 28) 1.4003 -0.000380 -0.0056 1.3947
31. B(C 29,C 24) 1.4243 -0.000805 0.0009 1.4252
32. B(C 30,C 29) 1.4230 -0.000199 0.0039 1.4269
33. B(C 31,C 30) 1.4321 0.003272 -0.0064 1.4257
34. B(C 32,C 31) 1.3891 -0.012128 0.0047 1.3938
35. B(C 32,C 5) 1.4346 0.004686 -0.0070 1.4277
36. B(C 33,C 32) 1.4822 -0.005469 0.0083 1.4905
37. B(C 33,C 28) 1.4952 -0.002488 0.0024 1.4976
38. B(C 33,C 2) 1.5428 -0.001322 -0.0054 1.5374
39. B(C 34,C 31) 1.4700 0.017170 0.0032 1.4732
40. B(C 35,C 34) 1.4194 -0.007496 -0.0010 1.4184
41. B(C 35,C 10) 1.3878 -0.009858 -0.0039 1.3839
42. B(C 35,C 6) 1.4468 0.004580 -0.0072 1.4395
43. B(C 36,C 34) 1.3989 -0.003240 -0.0027 1.3962
44. B(C 37,C 36) 1.4238 0.004340 0.0049 1.4288
45. B(C 37,C 11) 1.3972 -0.006035 -0.0059 1.3913
46. B(C 38,C 37) 1.4471 0.002738 0.0024 1.4495
47. B(C 38,C 14) 1.3994 -0.001732 -0.0022 1.3972
48. B(C 39,C 38) 1.4144 -0.001967 -0.0017 1.4128
49. B(C 39,C 17) 1.4002 -0.001310 -0.0016 1.3986
50. B(C 40,C 39) 1.4433 0.004431 0.0021 1.4454
51. B(C 40,C 20) 1.4175 -0.000102 -0.0035 1.4140
52. B(C 41,C 40) 1.3988 -0.001219 0.0023 1.4011
53. B(C 41,C 36) 1.4342 0.002346 -0.0002 1.4340
54. B(C 42,C 41) 1.4237 0.003713 -0.0030 1.4207
55. B(C 42,C 30) 1.4054 -0.000594 0.0041 1.4095
56. B(C 42,C 22) 1.4246 0.000051 -0.0006 1.4241
57. B(H 43,C 0) 1.0804 -0.000060 0.0000 1.0804
58. B(H 44,C 1) 1.0794 -0.000092 -0.0002 1.0791
59. B(H 45,C 2) 1.1029 0.000292 0.0003 1.1032
60. B(H 46,C 3) 1.0922 -0.000691 -0.0007 1.0915
61. B(H 47,C 3) 1.0930 0.000424 0.0006 1.0936
62. B(H 48,C 4) 1.0959 0.002181 0.0027 1.0987
63. B(H 49,C 4) 1.0901 -0.001083 -0.0000 1.0901
64. B(H 50,C 7) 1.0910 -0.000629 -0.0008 1.0902
65. B(H 51,C 7) 1.0930 0.001729 0.0024 1.0954
66. B(H 52,C 8) 1.0919 -0.000653 -0.0012 1.0907
67. B(H 53,C 8) 1.0936 0.000333 0.0008 1.0944
68. B(H 54,C 9) 1.0989 0.000109 -0.0006 1.0984
69. B(H 55,C 9) 1.0904 -0.000224 -0.0007 1.0896
70. B(H 56,C 12) 1.0968 0.000028 -0.0002 1.0966
71. B(H 57,C 12) 1.0898 -0.000358 -0.0007 1.0891
72. B(H 58,C 13) 1.0957 0.000079 0.0004 1.0961
73. B(H 59,C 13) 1.0936 -0.000045 -0.0004 1.0932
74. B(H 60,C 15) 1.0811 0.000008 -0.0003 1.0808
75. B(H 61,C 16) 1.0810 -0.000003 -0.0001 1.0809
76. B(H 62,C 18) 1.0949 0.000017 -0.0002 1.0947
77. B(H 63,C 18) 1.0938 0.000024 0.0001 1.0940
78. B(H 64,C 19) 1.0932 0.000013 -0.0000 1.0932
79. B(H 65,C 19) 1.0950 0.000007 0.0000 1.0950
80. B(H 66,C 21) 1.0818 -0.000072 -0.0003 1.0815
81. B(H 67,C 23) 1.0809 -0.000075 -0.0004 1.0806
82. B(H 68,C 25) 1.0807 -0.000067 -0.0001 1.0807
83. B(H 69,C 26) 1.0809 -0.000022 0.0001 1.0810
84. B(H 70,C 33) 1.1011 0.000372 0.0013 1.1024
85. A(C 1,C 0,C 27) 119.91 -0.000996 0.13 120.04
86. A(C 27,C 0,H 43) 118.28 0.000499 -0.06 118.22
87. A(C 1,C 0,H 43) 121.53 0.000372 -0.04 121.48
88. A(C 0,C 1,C 2) 119.12 0.000571 -0.06 119.06
89. A(C 0,C 1,H 44) 122.07 -0.000372 0.05 122.12
90. A(C 2,C 1,H 44) 118.61 -0.000302 -0.05 118.56
91. A(C 33,C 2,H 45) 107.64 0.001245 -0.65 106.99
92. A(C 3,C 2,C 33) 110.96 0.000650 0.26 111.21
93. A(C 1,C 2,H 45) 107.39 0.000249 0.39 107.77
94. A(C 1,C 2,C 33) 105.22 -0.002314 0.39 105.61
95. A(C 1,C 2,C 3) 117.57 0.003119 -0.42 117.16
96. A(C 3,C 2,H 45) 107.64 -0.002939 0.04 107.68
97. A(C 2,C 3,C 4) 108.45 0.001559 0.08 108.53
98. A(C 4,C 3,H 46) 110.91 -0.001950 0.26 111.16
99. A(C 2,C 3,H 47) 109.47 0.000180 0.14 109.62
100. A(C 4,C 3,H 47) 109.06 0.000571 -0.30 108.76
101. A(C 2,C 3,H 46) 110.68 -0.000747 -0.24 110.44
102. A(H 46,C 3,H 47) 108.24 0.000411 0.09 108.33
103. A(C 3,C 4,H 48) 108.99 -0.000492 0.35 109.34
104. A(C 3,C 4,H 49) 111.68 0.001597 -0.54 111.13
105. A(C 5,C 4,H 48) 111.70 0.006179 0.83 112.53
106. A(C 3,C 4,C 5) 105.04 -0.005113 -0.30 104.74
107. A(H 48,C 4,H 49) 108.91 -0.000562 0.56 109.47
108. A(C 5,C 4,H 49) 110.50 -0.001575 -1.54 108.96
109. A(C 4,C 5,C 6) 125.48 -0.002149 -0.47 125.01
110. A(C 4,C 5,C 32) 110.43 -0.005065 1.49 111.92
111. A(C 6,C 5,C 32) 114.73 0.006707 -0.82 113.90
112. A(C 7,C 6,C 35) 110.66 -0.002495 0.12 110.78
113. A(C 5,C 6,C 35) 114.38 0.004143 0.41 114.79
114. A(C 5,C 6,C 7) 127.64 -0.002865 -0.56 127.07
115. A(C 6,C 7,H 51) 114.77 0.005183 0.42 115.20
116. A(C 8,C 7,H 50) 110.40 0.001490 -0.46 109.94
117. A(C 6,C 7,H 50) 111.13 -0.000504 -0.23 110.90
118. A(C 6,C 7,C 8) 99.71 -0.005826 -0.52 99.19
119. A(H 50,C 7,H 51) 108.99 -0.001308 0.17 109.16
120. A(C 8,C 7,H 51) 111.58 0.000771 0.34 111.92
121. A(C 7,C 8,C 9) 110.84 0.001682 0.39 111.23
122. A(C 9,C 8,H 52) 109.30 -0.000612 -0.02 109.28
123. A(C 7,C 8,H 52) 112.24 -0.001690 -0.46 111.78
124. A(C 9,C 8,H 53) 109.61 -0.000032 -0.04 109.57
125. A(H 52,C 8,H 53) 107.73 0.000368 0.04 107.76
126. A(C 7,C 8,H 53) 107.02 0.000292 0.09 107.11
127. A(C 8,C 9,H 55) 110.14 0.001862 0.13 110.26
128. A(C 10,C 9,H 55) 114.88 -0.000005 -0.03 114.85
129. A(C 8,C 9,C 10) 113.49 -0.000045 -0.49 113.00
130. A(C 10,C 9,H 54) 103.31 0.000161 0.40 103.71
131. A(C 8,C 9,H 54) 107.10 -0.002296 -0.21 106.89
132. A(H 54,C 9,H 55) 107.21 -0.000055 0.19 107.40
133. A(C 11,C 10,C 35) 118.53 0.000551 0.15 118.68
134. A(C 9,C 10,C 35) 117.40 -0.003923 -0.65 116.75
135. A(C 9,C 10,C 11) 122.64 0.003053 0.38 123.03
136. A(C 10,C 11,C 37) 119.86 -0.003518 -0.48 119.38
137. A(C 12,C 11,C 37) 121.33 0.000828 -0.26 121.07
138. A(C 10,C 11,C 12) 118.67 0.002702 0.24 118.91
139. A(H 56,C 12,H 57) 106.88 0.000077 0.22 107.10
140. A(C 13,C 12,H 57) 108.91 -0.000229 -0.23 108.68
141. A(C 11,C 12,C 13) 115.82 -0.000026 -0.02 115.79
142. A(C 11,C 12,H 57) 110.02 0.000516 0.18 110.19
143. A(C 13,C 12,H 56) 108.95 0.000039 -0.12 108.83
144. A(C 11,C 12,H 56) 105.88 -0.000373 0.01 105.89
145. A(C 12,C 13,C 14) 115.09 -0.000447 -0.00 115.09
146. A(H 58,C 13,H 59) 106.48 -0.000083 -0.00 106.47
147. A(C 12,C 13,H 59) 108.78 0.000016 -0.04 108.74
148. A(C 14,C 13,H 59) 108.34 0.000111 0.21 108.55
149. A(C 14,C 13,H 58) 107.67 0.000123 -0.18 107.49
150. A(C 12,C 13,H 58) 110.13 0.000300 0.02 110.16
151. A(C 13,C 14,C 15) 117.48 -0.000191 0.12 117.60
152. A(C 15,C 14,C 38) 119.84 0.000264 0.01 119.85
153. A(C 13,C 14,C 38) 122.62 -0.000068 -0.14 122.48
154. A(C 14,C 15,C 16) 120.72 -0.000556 -0.06 120.66
155. A(C 16,C 15,H 60) 119.91 0.000272 0.04 119.95
156. A(C 14,C 15,H 60) 119.37 0.000283 0.01 119.38
157. A(C 15,C 16,H 61) 119.89 0.000178 0.05 119.94
158. A(C 17,C 16,H 61) 119.43 0.000212 -0.04 119.39
159. A(C 15,C 16,C 17) 120.68 -0.000389 -0.01 120.67
160. A(C 18,C 17,C 39) 123.27 0.000398 0.06 123.33
161. A(C 16,C 17,C 39) 119.60 0.000363 -0.02 119.58
162. A(C 16,C 17,C 18) 117.12 -0.000765 -0.04 117.08
163. A(C 19,C 18,H 62) 109.14 0.000003 0.08 109.21
164. A(C 19,C 18,H 63) 109.83 -0.000016 -0.09 109.74
165. A(H 62,C 18,H 63) 106.27 0.000015 -0.00 106.27
166. A(C 17,C 18,H 63) 107.99 0.000004 -0.11 107.88
167. A(C 17,C 18,H 62) 106.95 -0.000113 0.11 107.06
168. A(C 17,C 18,C 19) 116.19 0.000099 0.01 116.20
169. A(C 20,C 19,H 65) 106.87 -0.000110 0.11 106.99
170. A(C 20,C 19,H 64) 108.02 -0.000115 -0.05 107.97
171. A(C 18,C 19,C 20) 116.29 0.000346 -0.09 116.20
172. A(C 18,C 19,H 64) 109.67 -0.000140 -0.07 109.60
173. A(H 64,C 19,H 65) 106.32 0.000054 -0.02 106.30
174. A(C 18,C 19,H 65) 109.20 -0.000054 0.12 109.31
175. A(C 19,C 20,C 21) 117.60 -0.001102 -0.13 117.47
176. A(C 21,C 20,C 40) 119.98 0.000643 -0.00 119.98
177. A(C 19,C 20,C 40) 122.38 0.000458 0.13 122.51
178. A(C 20,C 21,C 22) 122.33 0.000212 -0.03 122.30
179. A(C 22,C 21,H 66) 117.96 -0.000142 0.03 118.00
180. A(C 20,C 21,H 66) 119.66 -0.000080 0.00 119.66
181. A(C 21,C 22,C 23) 121.15 -0.000844 -0.29 120.86
182. A(C 23,C 22,C 42) 120.49 0.000921 0.17 120.66
183. A(C 21,C 22,C 42) 118.28 -0.000093 0.12 118.41
184. A(C 22,C 23,C 24) 121.30 0.000027 -0.14 121.15
185. A(C 24,C 23,H 67) 119.41 -0.000021 0.08 119.49
186. A(C 22,C 23,H 67) 119.13 -0.000041 0.04 119.16
187. A(C 23,C 24,C 29) 118.71 -0.000973 0.25 118.95
188. A(C 23,C 24,C 25) 122.47 0.001146 -0.44 122.03
189. A(C 25,C 24,C 29) 118.69 -0.000195 0.18 118.88
190. A(C 24,C 25,C 26) 121.28 -0.000078 -0.17 121.11
191. A(C 26,C 25,H 68) 120.38 -0.000011 0.09 120.47
192. A(C 24,C 25,H 68) 118.21 0.000054 0.08 118.29
193. A(C 25,C 26,C 27) 120.23 -0.000292 0.03 120.27
194. A(C 27,C 26,H 69) 119.19 0.000156 0.09 119.28
195. A(C 25,C 26,H 69) 120.56 0.000132 -0.12 120.45
196. A(C 26,C 27,C 28) 118.76 -0.000391 0.11 118.86
197. A(C 0,C 27,C 28) 117.73 -0.001542 0.03 117.76
198. A(C 0,C 27,C 26) 123.04 0.001843 -0.12 122.91
199. A(C 29,C 28,C 33) 121.24 -0.003015 0.22 121.45
200. A(C 27,C 28,C 33) 116.29 0.001704 -0.02 116.27
201. A(C 27,C 28,C 29) 122.04 0.001207 -0.24 121.80
202. A(C 28,C 29,C 30) 120.98 -0.000750 -0.05 120.93
203. A(C 24,C 29,C 30) 120.51 0.001085 -0.05 120.45
204. A(C 24,C 29,C 28) 118.11 -0.000415 0.06 118.17
205. A(C 31,C 30,C 42) 120.06 -0.000995 -0.04 120.01
206. A(C 29,C 30,C 42) 119.59 0.000547 -0.33 119.26
207. A(C 29,C 30,C 31) 120.12 0.000498 0.33 120.45
208. A(C 32,C 31,C 34) 122.31 0.004113 -0.15 122.16
209. A(C 30,C 31,C 34) 118.23 -0.001384 -0.14 118.10
210. A(C 30,C 31,C 32) 119.37 -0.002672 -0.10 119.27
211. A(C 31,C 32,C 33) 122.98 0.003636 -0.08 122.90
212. A(C 5,C 32,C 33) 119.84 0.006732 -0.95 118.89
213. A(C 5,C 32,C 31) 109.47 -0.011542 0.62 110.09
214. A(C 28,C 33,C 32) 113.96 0.001823 -0.25 113.70
215. A(C 2,C 33,C 32) 111.68 -0.003468 0.10 111.78
216. A(C 2,C 33,C 28) 105.02 -0.000988 0.01 105.04
217. A(C 32,C 33,H 70) 109.37 -0.000497 -0.18 109.20
218. A(C 28,C 33,H 70) 109.53 0.000916 -0.16 109.37
219. A(C 2,C 33,H 70) 106.99 0.002313 0.59 107.58
220. A(C 35,C 34,C 36) 117.96 -0.002424 -0.13 117.82
221. A(C 31,C 34,C 36) 120.62 -0.000679 0.13 120.75
222. A(C 31,C 34,C 35) 120.93 0.003151 0.04 120.97
223. A(C 10,C 35,C 34) 121.18 0.004264 -0.06 121.12
224. A(C 6,C 35,C 34) 111.66 -0.010958 0.09 111.75
225. A(C 6,C 35,C 10) 122.70 0.005649 0.26 122.96
226. A(C 37,C 36,C 41) 120.26 -0.000186 -0.08 120.18
227. A(C 34,C 36,C 41) 120.01 -0.000276 -0.10 119.91
228. A(C 34,C 36,C 37) 119.73 0.000466 0.17 119.90
229. A(C 36,C 37,C 38) 119.09 0.000011 -0.04 119.05
230. A(C 11,C 37,C 38) 120.42 0.000007 0.27 120.69
231. A(C 11,C 37,C 36) 120.01 -0.000069 -0.20 119.81
232. A(C 37,C 38,C 39) 119.97 -0.000427 0.04 120.01
233. A(C 14,C 38,C 39) 119.31 0.000566 0.04 119.35
234. A(C 14,C 38,C 37) 120.56 -0.000157 -0.06 120.50
235. A(C 38,C 39,C 40) 119.90 0.000298 0.05 119.94
236. A(C 17,C 39,C 40) 120.20 -0.000030 -0.09 120.11
237. A(C 17,C 39,C 38) 119.70 -0.000263 0.05 119.75
238. A(C 39,C 40,C 41) 120.12 0.001269 0.00 120.12
239. A(C 20,C 40,C 41) 119.56 0.000045 -0.01 119.55
240. A(C 20,C 40,C 39) 120.21 -0.001318 0.01 120.22
241. A(C 40,C 41,C 42) 120.44 -0.000727 -0.04 120.40
242. A(C 36,C 41,C 42) 119.32 0.001672 -0.03 119.29
243. A(C 36,C 41,C 40) 120.21 -0.000958 0.03 120.24
244. A(C 30,C 42,C 41) 121.55 0.001675 0.07 121.62
245. A(C 22,C 42,C 41) 119.28 -0.000096 -0.06 119.22
246. A(C 22,C 42,C 30) 119.16 -0.001581 0.02 119.18
247. D(C 2,C 1,C 0,C 27) 3.35 0.000503 -0.41 2.94
248. D(H 44,C 1,C 0,C 27) -171.43 0.001861 -0.83 -172.26
249. D(H 44,C 1,C 0,H 43) 2.41 0.000511 -0.60 1.82
250. D(C 2,C 1,C 0,H 43) 177.19 -0.000847 -0.18 177.01
251. D(C 3,C 2,C 1,H 44) -20.91 0.000860 1.14 -19.77
252. D(C 33,C 2,C 1,C 0) 40.06 0.001079 0.41 40.48
253. D(C 33,C 2,C 1,H 44) -144.98 -0.000237 0.81 -144.17
254. D(H 45,C 2,C 1,H 44) 100.55 -0.000680 1.18 101.73
255. D(H 45,C 2,C 1,C 0) -74.41 0.000636 0.78 -73.63
256. D(C 3,C 2,C 1,C 0) 164.14 0.002177 0.74 164.87
257. D(H 46,C 3,C 2,C 33) 178.62 -0.000432 -0.79 177.82
258. D(C 4,C 3,C 2,C 33) -59.50 -0.002301 -0.59 -60.09
259. D(C 4,C 3,C 2,C 1) 179.35 -0.002076 -0.98 178.37
260. D(H 47,C 3,C 2,C 33) 59.38 -0.000591 -0.82 58.56
261. D(H 46,C 3,C 2,C 1) 57.47 -0.000206 -1.19 56.29
262. D(H 47,C 3,C 2,H 45) 176.92 -0.000481 -1.47 175.45
263. D(C 4,C 3,C 2,H 45) 58.03 -0.002191 -1.24 56.79
264. D(H 47,C 3,C 2,C 1) -61.76 -0.000366 -1.22 -62.98
265. D(H 46,C 3,C 2,H 45) -63.85 -0.000321 -1.44 -65.29
266. D(H 48,C 4,C 3,C 2) -51.43 0.000770 -1.99 -53.43
267. D(C 5,C 4,C 3,C 2) 68.40 0.004952 -0.84 67.56
268. D(H 48,C 4,C 3,H 47) -170.58 -0.000683 -2.01 -172.59
269. D(H 49,C 4,C 3,C 2) -171.80 0.000787 -2.62 -174.42
270. D(H 49,C 4,C 3,H 46) -50.06 -0.000344 -2.68 -52.75
271. D(H 49,C 4,C 3,H 47) 69.05 -0.000665 -2.64 66.41
272. D(C 5,C 4,C 3,H 46) -169.87 0.003820 -0.90 -170.77
273. D(C 5,C 4,C 3,H 47) -50.75 0.003499 -0.86 -51.61
274. D(H 48,C 4,C 3,H 46) 70.31 -0.000362 -2.06 68.25
275. D(C 6,C 5,C 4,H 48) -88.66 -0.003144 1.65 -87.01
276. D(C 6,C 5,C 4,H 49) 32.75 -0.000745 1.67 34.42
277. D(C 6,C 5,C 4,C 3) 153.33 -0.002711 0.73 154.06
278. D(C 32,C 5,C 4,H 48) 55.79 -0.001785 1.86 57.65
279. D(C 32,C 5,C 4,H 49) 177.20 0.000615 1.88 179.08
280. D(C 32,C 5,C 4,C 3) -62.22 -0.001351 0.94 -61.28
281. D(C 35,C 6,C 5,C 4) 80.35 -0.013383 1.55 81.89
282. D(C 35,C 6,C 5,C 32) -62.79 -0.011080 0.43 -62.36
283. D(C 7,C 6,C 5,C 4) -132.66 -0.016357 4.53 -128.13
284. D(C 7,C 6,C 5,C 32) 84.20 -0.014054 3.42 87.61
285. D(H 51,C 7,C 6,C 35) 52.24 -0.001031 0.34 52.59
286. D(H 50,C 7,C 6,C 5) 28.50 0.001940 -2.31 26.19
287. D(C 8,C 7,C 6,C 35) -67.09 -0.000666 0.08 -67.01
288. D(C 8,C 7,C 6,C 5) 144.94 0.000434 -2.97 141.97
289. D(H 51,C 7,C 6,C 5) -95.73 0.000069 -2.70 -98.43
290. D(H 50,C 7,C 6,C 35) 176.48 0.000840 0.74 177.21
291. D(H 53,C 8,C 7,H 51) -171.00 -0.001129 -0.19 -171.19
292. D(H 53,C 8,C 7,H 50) 67.64 -0.001017 -0.30 67.33
293. D(H 52,C 8,C 7,H 51) 71.01 -0.000807 -0.04 70.97
294. D(H 52,C 8,C 7,C 6) -167.33 0.002246 0.32 -167.02
295. D(H 52,C 8,C 7,H 50) -50.35 -0.000696 -0.16 -50.50
296. D(C 9,C 8,C 7,H 51) -51.52 -0.000036 0.05 -51.47
297. D(H 53,C 8,C 7,C 6) -49.35 0.001924 0.17 -49.18
298. D(C 9,C 8,C 7,H 50) -172.88 0.000076 -0.06 -172.95
299. D(C 9,C 8,C 7,C 6) 70.13 0.003017 0.41 70.54
300. D(H 55,C 9,C 8,H 53) -55.04 -0.002203 1.29 -53.75
301. D(H 55,C 9,C 8,C 7) -172.95 -0.003560 0.95 -172.00
302. D(H 55,C 9,C 8,H 52) 62.82 -0.002135 1.30 64.12
303. D(H 54,C 9,C 8,H 52) -53.45 -0.001758 1.17 -52.28
304. D(H 54,C 9,C 8,H 53) -171.30 -0.001826 1.15 -170.15
305. D(C 10,C 9,C 8,H 53) 75.35 -0.000606 0.97 76.32
306. D(H 54,C 9,C 8,C 7) 70.78 -0.003183 0.81 71.60
307. D(C 10,C 9,C 8,H 52) -166.80 -0.000538 0.99 -165.81
308. D(C 10,C 9,C 8,C 7) -42.57 -0.001963 0.64 -41.93
309. D(C 11,C 10,C 9,C 8) 175.11 -0.003729 -0.89 174.22
310. D(C 11,C 10,C 9,H 54) 59.50 -0.001077 -0.77 58.73
311. D(C 35,C 10,C 9,H 55) 136.91 0.000390 -2.66 134.24
312. D(C 35,C 10,C 9,C 8) 8.94 -0.002228 -2.37 6.57
313. D(C 11,C 10,C 9,H 55) -56.92 -0.001111 -1.19 -58.11
314. D(C 35,C 10,C 9,H 54) -106.68 0.000424 -2.25 -108.92
315. D(C 37,C 11,C 10,C 35) 12.67 0.001559 -2.48 10.19
316. D(C 37,C 11,C 10,C 9) -153.35 0.003657 -4.15 -157.50
317. D(C 12,C 11,C 10,C 35) -163.15 0.001329 -0.68 -163.83
318. D(C 12,C 11,C 10,C 9) 30.82 0.003428 -2.34 28.48
319. D(H 57,C 12,C 11,C 37) 146.99 0.000070 0.18 147.16
320. D(H 57,C 12,C 11,C 10) -37.25 0.000116 -1.66 -38.92
321. D(H 56,C 12,C 11,C 37) -97.87 0.000210 0.53 -97.34
322. D(H 56,C 12,C 11,C 10) 77.89 0.000256 -1.31 76.58
323. D(C 13,C 12,C 11,C 37) 22.98 -0.000029 0.36 23.33
324. D(C 13,C 12,C 11,C 10) -161.26 0.000016 -1.48 -162.75
325. D(H 59,C 13,C 12,H 56) -24.98 0.000344 -0.77 -25.75
326. D(H 58,C 13,C 12,H 57) -25.08 0.000253 -0.68 -25.76
327. D(H 58,C 13,C 12,H 56) -141.32 0.000267 -0.75 -142.08
328. D(H 58,C 13,C 12,C 11) 99.50 0.000737 -0.65 98.85
329. D(H 59,C 13,C 12,C 11) -144.15 0.000814 -0.67 -144.82
330. D(C 14,C 13,C 12,H 57) -146.99 0.000179 -0.46 -147.45
331. D(C 14,C 13,C 12,H 56) 96.77 0.000193 -0.54 96.23
332. D(H 59,C 13,C 12,H 57) 91.26 0.000331 -0.70 90.56
333. D(C 14,C 13,C 12,C 11) -22.41 0.000663 -0.43 -22.84
334. D(C 38,C 14,C 13,H 58) -111.26 -0.000859 0.35 -110.91
335. D(C 38,C 14,C 13,H 59) 133.96 -0.000881 0.34 134.30
336. D(C 15,C 14,C 13,H 58) 65.89 -0.000723 0.39 66.28
337. D(C 15,C 14,C 13,H 59) -48.89 -0.000745 0.38 -48.51
338. D(C 38,C 14,C 13,C 12) 11.97 -0.000681 0.24 12.21
339. D(C 15,C 14,C 13,C 12) -170.88 -0.000544 0.28 -170.60
340. D(H 60,C 15,C 14,C 38) 178.74 -0.000024 0.09 178.83
341. D(H 60,C 15,C 14,C 13) 1.51 -0.000147 0.05 1.56
342. D(C 16,C 15,C 14,C 38) -1.74 -0.000127 0.06 -1.68
343. D(C 16,C 15,C 14,C 13) -178.97 -0.000250 0.02 -178.95
344. D(H 61,C 16,C 15,C 14) -178.38 0.000147 -0.13 -178.51
345. D(C 17,C 16,C 15,H 60) -178.20 -0.000046 -0.03 -178.23
346. D(C 17,C 16,C 15,C 14) 2.29 0.000057 0.00 2.29
347. D(H 61,C 16,C 15,H 60) 1.13 0.000043 -0.15 0.98
348. D(C 39,C 17,C 16,H 61) -178.89 0.000005 0.02 -178.86
349. D(C 39,C 17,C 16,C 15) 0.45 0.000094 -0.10 0.35
350. D(C 18,C 17,C 16,H 61) 2.06 0.000190 -0.13 1.93
351. D(C 18,C 17,C 16,C 15) -178.60 0.000279 -0.26 -178.86
352. D(H 63,C 18,C 17,C 39) 130.16 0.000401 -0.49 129.67
353. D(H 62,C 18,C 17,C 39) -115.83 0.000365 -0.49 -116.32
354. D(H 62,C 18,C 17,C 16) 63.18 0.000172 -0.33 62.85
355. D(H 63,C 18,C 17,C 16) -50.83 0.000208 -0.33 -51.15
356. D(C 19,C 18,C 17,C 39) 6.30 0.000347 -0.29 6.00
357. D(C 19,C 18,C 17,C 16) -174.69 0.000154 -0.13 -174.82
358. D(H 65,C 19,C 18,H 63) 120.51 -0.000186 0.13 120.64
359. D(H 65,C 19,C 18,C 17) -116.58 -0.000119 -0.08 -116.66
360. D(H 64,C 19,C 18,H 63) 4.38 -0.000142 0.13 4.51
361. D(H 64,C 19,C 18,H 62) -111.74 -0.000152 0.14 -111.60
362. D(H 64,C 19,C 18,C 17) 127.29 -0.000075 -0.08 127.21
363. D(C 20,C 19,C 18,H 63) -118.50 -0.000131 0.31 -118.19
364. D(H 65,C 19,C 18,H 62) 4.39 -0.000197 0.13 4.53
365. D(C 20,C 19,C 18,H 62) 125.38 -0.000142 0.31 125.69
366. D(C 20,C 19,C 18,C 17) 4.40 -0.000064 0.10 4.51
367. D(C 40,C 20,C 19,H 65) 109.98 -0.000053 0.35 110.33
368. D(C 40,C 20,C 19,H 64) -135.98 -0.000099 0.35 -135.62
369. D(C 40,C 20,C 19,C 18) -12.24 -0.000128 0.17 -12.07
370. D(C 21,C 20,C 19,H 65) -67.68 -0.000049 0.28 -67.40
371. D(C 21,C 20,C 19,H 64) 46.37 -0.000096 0.28 46.65
372. D(C 21,C 20,C 19,C 18) 170.11 -0.000125 0.10 170.20
373. D(C 22,C 21,C 20,C 19) 174.12 -0.000266 -0.04 174.08
374. D(H 66,C 21,C 20,C 40) 178.94 0.000000 -0.18 178.76
375. D(H 66,C 21,C 20,C 19) -3.35 -0.000006 -0.11 -3.45
376. D(C 22,C 21,C 20,C 40) -3.59 -0.000260 -0.11 -3.71
377. D(C 42,C 22,C 21,H 66) 178.51 -0.000060 0.39 178.91
378. D(C 42,C 22,C 21,C 20) 1.00 0.000195 0.33 1.34
379. D(C 23,C 22,C 21,H 66) 1.77 0.000241 0.43 2.21
380. D(C 23,C 22,C 21,C 20) -175.74 0.000496 0.37 -175.37
381. D(H 67,C 23,C 22,C 42) -178.95 0.000531 -0.26 -179.21
382. D(H 67,C 23,C 22,C 21) -2.28 0.000189 -0.30 -2.57
383. D(C 24,C 23,C 22,C 42) -3.62 0.000030 -0.31 -3.93
384. D(C 24,C 23,C 22,C 21) 173.05 -0.000312 -0.35 172.70
385. D(C 29,C 24,C 23,H 67) 179.55 -0.000347 0.44 179.99
386. D(C 29,C 24,C 23,C 22) 4.24 0.000156 0.50 4.73
387. D(C 25,C 24,C 23,H 67) 3.66 0.000027 0.60 4.27
388. D(C 25,C 24,C 23,C 22) -171.65 0.000530 0.66 -170.99
389. D(H 68,C 25,C 24,C 29) 176.59 0.000036 -0.34 176.25
390. D(H 68,C 25,C 24,C 23) -7.52 -0.000369 -0.50 -8.02
391. D(C 26,C 25,C 24,C 29) -7.50 -0.000531 -0.26 -7.76
392. D(C 26,C 25,C 24,C 23) 168.39 -0.000936 -0.42 167.97
393. D(H 69,C 26,C 25,H 68) 0.72 0.000029 0.41 1.13
394. D(H 69,C 26,C 25,C 24) -175.11 0.000606 0.33 -174.77
395. D(C 27,C 26,C 25,H 68) 179.35 -0.000122 0.44 179.80
396. D(C 27,C 26,C 25,C 24) 3.53 0.000455 0.37 3.90
397. D(C 28,C 27,C 26,H 69) -176.16 0.000103 -0.14 -176.29
398. D(C 28,C 27,C 26,C 25) 5.19 0.000252 -0.16 5.02
399. D(C 0,C 27,C 26,H 69) 11.95 0.000991 -0.41 11.54
400. D(C 0,C 27,C 26,C 25) -166.71 0.001140 -0.43 -167.14
401. D(C 28,C 27,C 0,H 43) 165.09 0.000213 -0.06 165.03
402. D(C 28,C 27,C 0,C 1) -20.87 -0.001098 0.18 -20.69
403. D(C 26,C 27,C 0,H 43) -22.93 -0.000583 0.24 -22.70
404. D(C 26,C 27,C 0,C 1) 151.10 -0.001894 0.48 151.58
405. D(C 33,C 28,C 27,C 26) 177.47 0.000056 0.17 177.64
406. D(C 33,C 28,C 27,C 0) -10.20 -0.000514 0.45 -9.76
407. D(C 29,C 28,C 27,C 26) -10.08 -0.001059 -0.17 -10.25
408. D(C 29,C 28,C 27,C 0) 162.25 -0.001629 0.11 162.36
409. D(C 30,C 29,C 28,C 33) 5.36 0.000790 0.15 5.51
410. D(C 30,C 29,C 28,C 27) -166.72 0.001589 0.54 -166.18
411. D(C 24,C 29,C 28,C 33) 178.11 0.000160 -0.10 178.02
412. D(C 24,C 29,C 28,C 27) 6.03 0.000959 0.29 6.32
413. D(C 30,C 29,C 24,C 25) 175.53 -0.000847 -0.30 175.23
414. D(C 30,C 29,C 24,C 23) -0.52 -0.000545 -0.16 -0.68
415. D(C 28,C 29,C 24,C 25) 2.73 -0.000082 -0.05 2.68
416. D(C 28,C 29,C 24,C 23) -173.31 0.000221 0.09 -173.22
417. D(C 42,C 30,C 29,C 28) 168.78 -0.000151 -0.57 168.21
418. D(C 42,C 30,C 29,C 24) -3.80 0.000607 -0.33 -4.14
419. D(C 31,C 30,C 29,C 28) -5.60 -0.000679 -0.04 -5.64
420. D(C 31,C 30,C 29,C 24) -178.18 0.000079 0.21 -177.98
421. D(C 34,C 31,C 30,C 42) -0.90 -0.000202 -0.35 -1.25
422. D(C 34,C 31,C 30,C 29) 173.45 0.000416 -0.85 172.61
423. D(C 32,C 31,C 30,C 42) -177.59 -0.001413 0.72 -176.87
424. D(C 32,C 31,C 30,C 29) -3.24 -0.000794 0.23 -3.01
425. D(C 33,C 32,C 31,C 34) -164.04 0.001488 0.79 -163.25
426. D(C 33,C 32,C 31,C 30) 12.51 0.002549 -0.44 12.08
427. D(C 5,C 32,C 31,C 34) -14.89 0.000907 -0.00 -14.90
428. D(C 5,C 32,C 31,C 30) 161.66 0.001968 -1.23 160.43
429. D(C 33,C 32,C 5,C 6) -160.81 0.002345 -1.07 -161.88
430. D(C 33,C 32,C 5,C 4) 50.61 0.004005 -1.40 49.21
431. D(C 31,C 32,C 5,C 6) 48.92 0.003758 -0.46 48.46
432. D(C 31,C 32,C 5,C 4) -99.66 0.005418 -0.78 -100.45
433. D(H 70,C 33,C 32,C 5) 78.73 0.001176 1.64 80.37
434. D(C 28,C 33,C 32,C 31) -12.19 -0.002703 0.52 -11.67
435. D(C 28,C 33,C 32,C 5) -158.31 0.003282 0.98 -157.33
436. D(C 2,C 33,C 32,C 5) -39.50 0.000755 0.92 -38.58
437. D(H 70,C 33,C 28,C 29) 125.96 0.001526 -0.99 124.97
438. D(H 70,C 33,C 28,C 27) -61.52 0.000760 -1.34 -62.86
439. D(C 32,C 33,C 28,C 29) 3.09 0.000186 -0.37 2.72
440. D(C 32,C 33,C 28,C 27) 175.61 -0.000580 -0.72 174.89
441. D(C 2,C 33,C 28,C 29) -119.44 0.004110 -0.38 -119.83
442. D(C 2,C 33,C 28,C 27) 53.07 0.003344 -0.73 52.34
443. D(H 70,C 33,C 2,H 45) 165.33 -0.000567 0.51 165.85
444. D(H 70,C 33,C 2,C 3) -77.13 -0.003009 0.27 -76.86
445. D(H 70,C 33,C 2,C 1) 51.04 -0.000309 0.26 51.29
446. D(C 32,C 33,C 2,H 45) -75.01 -0.001718 0.70 -74.31
447. D(C 32,C 33,C 2,C 3) 42.52 -0.004160 0.46 42.98
448. D(C 2,C 33,C 32,C 31) 106.62 -0.005230 0.47 107.09
449. D(C 32,C 33,C 2,C 1) 170.69 -0.001460 0.44 171.13
450. D(C 28,C 33,C 2,H 45) 48.98 -0.002184 0.45 49.44
451. D(C 28,C 33,C 2,C 3) 166.52 -0.004626 0.21 166.73
452. D(H 70,C 33,C 32,C 31) -135.14 -0.004809 1.18 -133.96
453. D(C 28,C 33,C 2,C 1) -65.32 -0.001926 0.20 -65.12
454. D(C 36,C 34,C 31,C 32) -179.27 0.000924 -0.63 -179.90
455. D(C 36,C 34,C 31,C 30) 4.14 -0.000080 0.48 4.61
456. D(C 35,C 34,C 31,C 32) -7.48 0.001124 -0.21 -7.69
457. D(C 35,C 34,C 31,C 30) 175.93 0.000120 0.90 176.83
458. D(C 10,C 35,C 34,C 31) -159.65 0.001600 -0.63 -160.28
459. D(C 6,C 35,C 34,C 36) 169.24 0.000422 0.37 169.61
460. D(C 6,C 35,C 34,C 31) -2.76 0.000102 0.00 -2.76
461. D(C 34,C 35,C 10,C 11) -19.76 -0.003438 1.82 -17.94
462. D(C 34,C 35,C 10,C 9) 147.00 -0.004483 3.53 150.53
463. D(C 6,C 35,C 10,C 11) -174.06 0.002090 1.06 -173.00
464. D(C 6,C 35,C 10,C 9) -7.30 0.001045 2.77 -4.53
465. D(C 34,C 35,C 6,C 7) -116.84 0.005105 -1.97 -118.81
466. D(C 34,C 35,C 6,C 5) 35.70 0.002067 0.10 35.81
467. D(C 10,C 35,C 6,C 7) 39.64 0.003121 -1.40 38.24
468. D(C 10,C 35,C 34,C 36) 12.36 0.001920 -0.27 12.09
469. D(C 10,C 35,C 6,C 5) -167.82 0.000084 0.67 -167.15
470. D(C 41,C 36,C 34,C 35) -177.73 -0.000383 -0.83 -178.56
471. D(C 41,C 36,C 34,C 31) -5.70 0.000256 -0.40 -6.11
472. D(C 37,C 36,C 34,C 35) 1.95 0.000523 -0.48 1.47
473. D(C 37,C 36,C 34,C 31) 173.98 0.001162 -0.05 173.93
474. D(C 38,C 37,C 36,C 34) 179.28 -0.000499 -0.33 178.95
475. D(C 11,C 37,C 36,C 41) 171.05 -0.000009 0.13 171.17
476. D(C 11,C 37,C 36,C 34) -8.63 -0.000917 -0.26 -8.90
477. D(C 38,C 37,C 11,C 12) -11.04 -0.000163 -0.12 -11.16
478. D(C 38,C 37,C 11,C 10) 173.26 -0.000472 1.72 174.97
479. D(C 36,C 37,C 11,C 12) 176.98 0.000260 -0.15 176.83
480. D(C 38,C 37,C 36,C 41) -1.04 0.000409 0.06 -0.98
481. D(C 36,C 37,C 11,C 10) 1.27 -0.000048 1.69 2.96
482. D(C 39,C 38,C 37,C 36) -4.45 -0.000201 -0.03 -4.49
483. D(C 39,C 38,C 37,C 11) -176.51 0.000225 -0.06 -176.57
484. D(C 14,C 38,C 37,C 36) 170.92 -0.000431 -0.04 170.88
485. D(C 14,C 38,C 37,C 11) -1.14 -0.000005 -0.06 -1.20
486. D(C 39,C 38,C 14,C 15) -1.48 -0.000022 -0.02 -1.49
487. D(C 39,C 38,C 14,C 13) 175.61 0.000104 0.03 175.64
488. D(C 37,C 38,C 14,C 15) -176.88 0.000251 -0.03 -176.91
489. D(C 37,C 38,C 14,C 13) 0.20 0.000378 0.02 0.22
490. D(C 40,C 39,C 38,C 14) -170.70 0.000133 0.01 -170.69
491. D(C 17,C 39,C 38,C 37) 179.59 -0.000077 -0.07 179.52
492. D(C 17,C 39,C 38,C 14) 4.16 0.000183 -0.07 4.09
493. D(C 40,C 39,C 17,C 18) -9.82 -0.000368 0.23 -9.59
494. D(C 40,C 39,C 17,C 16) 171.19 -0.000160 0.06 171.25
495. D(C 38,C 39,C 17,C 18) 175.34 -0.000435 0.30 175.63
496. D(C 40,C 39,C 38,C 37) 4.73 -0.000126 0.00 4.73
497. D(C 38,C 39,C 17,C 16) -3.65 -0.000226 0.13 -3.52
498. D(C 41,C 40,C 20,C 21) 3.16 -0.000082 -0.19 2.98
499. D(C 41,C 40,C 20,C 19) -174.44 -0.000039 -0.25 -174.69
500. D(C 39,C 40,C 20,C 21) -172.98 -0.000075 -0.19 -173.17
501. D(C 39,C 40,C 20,C 19) 9.42 -0.000032 -0.26 9.16
502. D(C 41,C 40,C 39,C 38) 0.56 0.000309 -0.02 0.54
503. D(C 41,C 40,C 39,C 17) -174.27 0.000271 0.04 -174.23
504. D(C 20,C 40,C 39,C 38) 176.68 0.000253 -0.00 176.67
505. D(C 20,C 40,C 39,C 17) 1.84 0.000215 0.06 1.90
506. D(C 42,C 41,C 40,C 39) 175.93 0.000317 0.25 176.18
507. D(C 42,C 41,C 40,C 20) -0.21 0.000425 0.24 0.03
508. D(C 36,C 41,C 40,C 39) -6.10 -0.000096 0.05 -6.05
509. D(C 36,C 41,C 40,C 20) 177.76 0.000013 0.03 177.79
510. D(C 42,C 41,C 36,C 37) -175.66 -0.000797 -0.30 -175.95
511. D(C 42,C 41,C 36,C 34) 4.02 0.000116 0.06 4.08
512. D(C 40,C 41,C 36,C 37) 6.35 -0.000341 -0.08 6.27
513. D(C 40,C 41,C 36,C 34) -173.97 0.000572 0.27 -173.70
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000315 0.10 -0.69
515. D(C 22,C 42,C 41,C 40) -2.33 -0.000440 -0.02 -2.35
516. D(C 22,C 42,C 41,C 36) 179.69 0.000022 0.17 179.86
517. D(C 41,C 42,C 30,C 31) -0.71 0.000489 0.06 -0.65
518. D(C 41,C 42,C 30,C 29) -175.09 -0.000124 0.55 -174.54
519. D(C 22,C 42,C 30,C 31) 178.82 0.000160 -0.01 178.81
520. D(C 22,C 42,C 30,C 29) 4.43 -0.000453 0.49 4.92
521. D(C 41,C 42,C 22,C 23) 178.72 -0.000228 -0.28 178.44
522. D(C 41,C 42,C 22,C 21) 1.96 0.000130 -0.26 1.70
523. D(C 30,C 42,C 22,C 23) -0.82 0.000085 -0.23 -1.05
524. D(C 30,C 42,C 41,C 40) 177.20 -0.000777 -0.10 177.10
525. D(C 30,C 42,C 22,C 21) -177.58 0.000443 -0.20 -177.78
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 23 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.912011 -2.409524 4.432504
C 5.828401 -1.390738 3.576447
C 7.091297 -0.699836 3.137169
C 7.001310 0.203162 1.916083
C 8.377700 0.831287 1.673338
C 9.266715 -0.323288 1.260711
C 10.444456 -0.206225 0.446767
C 10.780088 -0.977930 -0.776058
C 11.440807 0.141921 -1.594942
C 12.794477 0.533857 -1.005113
C 12.785311 0.617402 0.499821
C 13.943447 0.851399 1.260925
C 15.068089 1.640080 0.645661
C 16.422951 1.515887 1.336904
C 16.366845 1.097209 2.776264
C 17.540833 1.160663 3.507492
C 17.567809 0.770822 4.830608
C 16.432947 0.264051 5.440725
C 16.546505 -0.110545 6.890611
C 15.320492 -0.781765 7.513088
C 14.183458 -1.084061 6.578475
C 13.167801 -1.861550 7.054636
C 11.996766 -2.108303 6.311675
C 10.939557 -2.827567 6.863112
C 9.725193 -2.948588 6.195402
C 8.582949 -3.511665 6.810534
C 7.350494 -3.405154 6.238802
C 7.203823 -2.799142 4.977622
C 8.343651 -2.409647 4.284084
C 9.603639 -2.408446 4.882431
C 10.706343 -1.741676 4.269731
C 10.570454 -1.164523 2.974075
C 9.369451 -1.313195 2.283648
C 8.122863 -1.820669 2.924843
C 11.680333 -0.345703 2.455726
C 11.633697 0.201626 1.147531
C 12.871164 -0.222766 3.173754
C 13.982677 0.466137 2.597986
C 15.202851 0.601185 3.369902
C 15.249941 0.139998 4.704728
C 14.116413 -0.558254 5.267379
C 12.975186 -0.788587 4.487988
C 11.890288 -1.544714 5.008145
H 5.028184 -2.902471 4.810953
H 4.880743 -0.994308 3.245788
H 7.449909 -0.086963 3.981487
H 6.239074 0.970370 2.063479
H 6.725823 -0.391142 1.040353
H 8.723392 1.320124 2.594545
H 8.344201 1.563243 0.866283
H 9.878343 -1.328132 -1.278763
H 11.456796 -1.825355 -0.621967
H 11.571574 -0.143585 -2.639448
H 10.765919 1.002918 -1.566008
H 13.487887 -0.291641 -1.215149
H 13.179959 1.419347 -1.509717
H 14.750527 2.689261 0.675998
H 15.185628 1.371107 -0.403105
H 17.052172 0.791304 0.807273
H 16.938362 2.477921 1.274643
H 18.440748 1.527825 3.034779
H 18.485124 0.848000 5.397153
H 16.774082 0.807019 7.442590
H 17.419798 -0.759870 7.002275
H 15.619235 -1.716678 7.994494
H 14.920754 -0.141646 8.306511
H 13.234128 -2.277682 8.050623
H 11.041836 -3.233916 7.859129
H 8.699013 -3.973825 7.780497
H 6.473077 -3.765517 6.757368
H 7.660912 -2.577850 2.270123
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.172082 -4.553340 8.376218
1 C 6.0000 0 12.011 11.014081 -2.628114 6.758506
2 C 6.0000 0 12.011 13.400610 -1.322498 5.928390
3 C 6.0000 0 12.011 13.230559 0.383921 3.620873
4 C 6.0000 0 12.011 15.831559 1.570906 3.162151
5 C 6.0000 0 12.011 17.511553 -0.610925 2.382399
6 C 6.0000 0 12.011 19.737162 -0.389709 0.844268
7 C 6.0000 0 12.011 20.371414 -1.848019 -1.466538
8 C 6.0000 0 12.011 21.619993 0.268192 -3.014004
9 C 6.0000 0 12.011 24.178058 1.008844 -1.899388
10 C 6.0000 0 12.011 24.160737 1.166720 0.944525
11 C 6.0000 0 12.011 26.349297 1.608911 2.382804
12 C 6.0000 0 12.011 28.474562 3.099302 1.220122
13 C 6.0000 0 12.011 31.034879 2.864612 2.526381
14 C 6.0000 0 12.011 30.928854 2.073424 5.246379
15 C 6.0000 0 12.011 33.147371 2.193335 6.628199
16 C 6.0000 0 12.011 33.198348 1.456643 9.128527
17 C 6.0000 0 12.011 31.053770 0.498983 10.281480
18 C 6.0000 0 12.011 31.268364 -0.208899 13.021367
19 C 6.0000 0 12.011 28.951534 -1.477321 14.197678
20 C 6.0000 0 12.011 26.802851 -2.048578 12.431516
21 C 6.0000 0 12.011 24.883537 -3.517819 13.331330
22 C 6.0000 0 12.011 22.670602 -3.984116 11.927338
23 C 6.0000 0 12.011 20.672767 -5.343326 12.969402
24 C 6.0000 0 12.011 18.377952 -5.572023 11.707612
25 C 6.0000 0 12.011 16.219423 -6.636086 12.870044
26 C 6.0000 0 12.011 13.890420 -6.434808 11.789627
27 C 6.0000 0 12.011 13.613253 -5.289612 9.406343
28 C 6.0000 0 12.011 15.767216 -4.553573 8.095745
29 C 6.0000 0 12.011 18.148248 -4.551303 9.226458
30 C 6.0000 0 12.011 20.232056 -3.291292 8.068622
31 C 6.0000 0 12.011 19.975264 -2.200630 5.620186
32 C 6.0000 0 12.011 17.705696 -2.481580 4.315470
33 C 6.0000 0 12.011 15.349986 -3.440565 5.527152
34 C 6.0000 0 12.011 22.072631 -0.653283 4.640650
35 C 6.0000 0 12.011 21.984502 0.381018 2.168520
36 C 6.0000 0 12.011 24.322974 -0.420968 5.997526
37 C 6.0000 0 12.011 26.423429 0.880871 4.909481
38 C 6.0000 0 12.011 28.729225 1.136075 6.368191
39 C 6.0000 0 12.011 28.818212 0.264557 8.890648
40 C 6.0000 0 12.011 26.676154 -1.054947 9.953903
41 C 6.0000 0 12.011 24.519549 -1.490214 8.481067
42 C 6.0000 0 12.011 22.469388 -2.919086 9.464023
43 H 1.0000 0 1.008 9.501890 -5.484875 9.091383
44 H 1.0000 0 1.008 9.223267 -1.878969 6.133651
45 H 1.0000 0 1.008 14.078288 -0.164336 7.523920
46 H 1.0000 0 1.008 11.790141 1.833734 3.899410
47 H 1.0000 0 1.008 12.709964 -0.739151 1.965983
48 H 1.0000 0 1.008 16.484823 2.494673 4.902979
49 H 1.0000 0 1.008 15.768255 2.954101 1.637037
50 H 1.0000 0 1.008 18.667364 -2.509805 -2.416513
51 H 1.0000 0 1.008 21.650208 -3.449422 -1.175348
52 H 1.0000 0 1.008 21.867105 -0.271335 -4.987833
53 H 1.0000 0 1.008 20.344639 1.895241 -2.959326
54 H 1.0000 0 1.008 25.488412 -0.551121 -2.296299
55 H 1.0000 0 1.008 24.906512 2.682177 -2.852951
56 H 1.0000 0 1.008 27.874457 5.081968 1.277451
57 H 1.0000 0 1.008 28.696679 2.591018 -0.761758
58 H 1.0000 0 1.008 32.223935 1.495347 1.525524
59 H 1.0000 0 1.008 32.008866 4.682593 2.408727
60 H 1.0000 0 1.008 34.847964 2.887170 5.734902
61 H 1.0000 0 1.008 34.931822 1.602487 10.199141
62 H 1.0000 0 1.008 31.698422 1.525046 14.064456
63 H 1.0000 0 1.008 32.918648 -1.435946 13.232381
64 H 1.0000 0 1.008 29.516076 -3.244050 15.107404
65 H 1.0000 0 1.008 28.196138 -0.267672 15.697031
66 H 1.0000 0 1.008 25.008878 -4.304194 15.213473
67 H 1.0000 0 1.008 20.866046 -6.111215 14.851601
68 H 1.0000 0 1.008 16.438753 -7.509441 14.703008
69 H 1.0000 0 1.008 12.232343 -7.115795 12.769575
70 H 1.0000 0 1.008 14.477026 -4.871430 4.289910
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:27.480
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.40855741476853
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.2932840 -0.108293E+03 0.542E-01 0.12 0.0 T
2 -108.1268987 0.166385E+00 0.159E+00 0.63 1.0 T
3 -108.3060340 -0.179135E+00 0.206E-01 0.09 1.0 T
4 -108.3048393 0.119470E-02 0.143E-01 0.08 1.0 T
5 -108.3027586 0.208069E-02 0.223E-01 0.10 1.0 T
6 -108.3049827 -0.222408E-02 0.197E-01 0.08 1.0 T
7 -108.3074308 -0.244808E-02 0.472E-02 0.08 1.0 T
8 -108.3068373 0.593475E-03 0.108E-01 0.09 1.0 T
9 -108.3074758 -0.638493E-03 0.395E-02 0.09 1.0 T
10 -108.3075791 -0.103332E-03 0.933E-04 0.09 12.7 T
11 -108.3075792 -0.186793E-07 0.475E-04 0.09 25.0 T
12 -108.3075791 0.590323E-07 0.109E-03 0.09 10.9 T
13 -108.3075791 -0.323710E-07 0.790E-04 0.09 15.0 T
*** convergence criteria satisfied after 13 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6526044 -17.7583
... ... ... ...
94 2.0000 -0.3832008 -10.4274
95 2.0000 -0.3794506 -10.3254
96 2.0000 -0.3715781 -10.1112
97 2.0000 -0.3642292 -9.9112
98 2.0000 -0.3609473 -9.8219
99 2.0000 -0.3342168 -9.0945
100 1.6826 -0.3046654 -8.2904 (HOMO)
101 0.3174 -0.3014959 -8.2041 (LUMO)
102 -0.2698161 -7.3421
103 -0.2435491 -6.6273
104 -0.2336642 -6.3583
105 -0.2280606 -6.2058
... ... ...
200 0.7542252 20.5235
-------------------------------------------------------------
HL-Gap 0.0031694 Eh 0.0862 eV
Fermi-level -0.3030806 Eh -8.2472 eV
SCC (total) 0 d, 0 h, 0 min, 0.199 sec
SCC setup ... 0 min, 0.001 sec ( 0.443%)
Dispersion ... 0 min, 0.002 sec ( 0.851%)
classical contributions ... 0 min, 0.000 sec ( 0.227%)
integral evaluation ... 0 min, 0.023 sec ( 11.612%)
iterations ... 0 min, 0.098 sec ( 49.243%)
molecular gradient ... 0 min, 0.074 sec ( 37.149%)
printout ... 0 min, 0.001 sec ( 0.466%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.401673088062 Eh ::
:: gradient norm 0.116009806246 Eh/a0 ::
:: HOMO-LUMO gap 0.086244859357 eV ::
::.................................................::
:: SCC energy -108.307579128320 Eh ::
:: -> isotropic ES 0.006003169975 Eh ::
:: -> anisotropic ES 0.012106011841 Eh ::
:: -> anisotropic XC 0.047761546885 Eh ::
:: -> dispersion -0.113656587206 Eh ::
:: repulsion energy 1.905467009473 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.401673088062 Eh |
| GRADIENT NORM 0.116009806246 Eh/α |
| HOMO-LUMO GAP 0.086244859357 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:27.714
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.234 sec
* cpu-time: 0 d, 0 h, 0 min, 0.216 sec
* ratio c/w: 0.924 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.199 sec
* cpu-time: 0 d, 0 h, 0 min, 0.182 sec
* ratio c/w: 0.911 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.401673088060
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.401673088 Eh
Current gradient norm .... 0.116009806 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 .... 0.024725325
Lowest eigenvalues of augmented Hessian:
-1.054763260 -0.018193503 0.007866776 0.009682387 0.011349644
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 0.301150322
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0430105532 RMS(Int)= 0.6113687077
Iter 1: RMS(Cart)= 0.0012216252 RMS(Int)= 0.0005574798
Iter 2: RMS(Cart)= 0.0000782047 RMS(Int)= 0.0000354716
Iter 3: RMS(Cart)= 0.0000058282 RMS(Int)= 0.0000032594
Iter 4: RMS(Cart)= 0.0000004557 RMS(Int)= 0.0000002580
Iter 5: RMS(Cart)= 0.0000000360 RMS(Int)= 0.0000000220
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0054085599 0.0000050000 NO
RMS gradient 0.0038887696 0.0001000000 NO
MAX gradient 0.0294240441 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0753543885 0.0040000000 NO
........................................................
Max(Bonds) 0.0146 Max(Angles) 1.38
Max(Dihed) 4.32 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) 1.3333 -0.001610 -0.0018 1.3315
2. B(C 2,C 1) 1.5051 0.000944 -0.0017 1.5034
3. B(C 3,C 2) 1.5214 -0.001401 -0.0021 1.5192
4. B(C 4,C 3) 1.5323 0.002044 -0.0033 1.5290
5. B(C 5,C 4) 1.5145 0.003691 -0.0024 1.5120
6. B(C 6,C 5) 1.4364 -0.012378 0.0146 1.4510
7. B(C 7,C 6) 1.4844 -0.007540 0.0032 1.4877
8. B(C 8,C 7) 1.5366 -0.003235 -0.0009 1.5358
9. B(C 9,C 8) 1.5277 0.001379 -0.0009 1.5268
10. B(C 10,C 9) 1.5073 -0.004171 -0.0057 1.5016
11. B(C 11,C 10) 1.4055 0.013762 0.0057 1.4112
12. B(C 12,C 11) 1.5051 0.002035 0.0009 1.5061
13. B(C 13,C 12) 1.5261 -0.000405 0.0003 1.5264
14. B(C 14,C 13) 1.5001 -0.000793 -0.0004 1.4997
15. B(C 15,C 14) 1.3845 0.002889 0.0011 1.3857
16. B(C 16,C 15) 1.3796 -0.005089 -0.0014 1.3783
17. B(C 17,C 16) 1.3845 0.002875 0.0005 1.3851
18. B(C 18,C 17) 1.5018 -0.000723 -0.0003 1.5015
19. B(C 19,C 18) 1.5301 -0.000876 -0.0005 1.5296
20. B(C 20,C 19) 1.5026 -0.000612 -0.0003 1.5023
21. B(C 21,C 20) 1.3648 -0.001093 -0.0002 1.3646
22. B(C 22,C 21) 1.4086 -0.004757 -0.0024 1.4062
23. B(C 23,C 22) 1.3925 0.001226 -0.0011 1.3914
24. B(C 24,C 23) 1.3911 -0.004264 -0.0021 1.3890
25. B(C 25,C 24) 1.4143 -0.000379 -0.0015 1.4128
26. B(C 26,C 25) 1.3628 -0.001839 -0.0010 1.3617
27. B(C 27,C 26) 1.4069 0.000172 -0.0010 1.4059
28. B(C 27,C 0) 1.4552 -0.001061 -0.0018 1.4535
29. B(C 28,C 27) 1.3899 -0.002234 0.0035 1.3935
30. B(C 29,C 28) 1.3948 -0.004345 -0.0038 1.3910
31. B(C 29,C 24) 1.4249 -0.001093 0.0013 1.4262
32. B(C 30,C 29) 1.4269 0.001324 0.0025 1.4293
33. B(C 31,C 30) 1.4249 0.001854 -0.0049 1.4200
34. B(C 32,C 31) 1.3933 -0.019314 0.0023 1.3956
35. B(C 32,C 5) 1.4272 0.004801 -0.0057 1.4215
36. B(C 33,C 32) 1.4909 -0.005713 0.0073 1.4981
37. B(C 33,C 28) 1.4977 -0.004171 0.0018 1.4995
38. B(C 33,C 2) 1.5380 -0.003036 -0.0042 1.5338
39. B(C 34,C 31) 1.4734 0.029424 0.0039 1.4774
40. B(C 35,C 34) 1.4188 -0.012080 0.0013 1.4201
41. B(C 35,C 10) 1.3851 -0.016437 -0.0011 1.3840
42. B(C 35,C 6) 1.4393 0.006600 -0.0057 1.4337
43. B(C 36,C 34) 1.3960 -0.006137 -0.0020 1.3939
44. B(C 37,C 36) 1.4288 0.009677 0.0037 1.4326
45. B(C 37,C 11) 1.3920 -0.012903 -0.0045 1.3875
46. B(C 38,C 37) 1.4501 0.006181 0.0026 1.4528
47. B(C 38,C 14) 1.3976 -0.003794 -0.0014 1.3962
48. B(C 39,C 38) 1.4130 -0.003853 -0.0010 1.4120
49. B(C 39,C 17) 1.3988 -0.002791 -0.0011 1.3977
50. B(C 40,C 39) 1.4453 0.007970 0.0013 1.4466
51. B(C 40,C 20) 1.4142 -0.001476 -0.0024 1.4118
52. B(C 41,C 40) 1.4010 -0.001014 0.0017 1.4027
53. B(C 41,C 36) 1.4346 0.004226 0.0006 1.4353
54. B(C 42,C 41) 1.4210 0.004658 -0.0021 1.4189
55. B(C 42,C 30) 1.4092 -0.000209 0.0027 1.4119
56. B(C 42,C 22) 1.4241 -0.000071 0.0003 1.4244
57. B(H 43,C 0) 1.0804 -0.000265 0.0002 1.0807
58. B(H 44,C 1) 1.0791 -0.000315 -0.0001 1.0791
59. B(H 45,C 2) 1.1032 0.000406 0.0003 1.1035
60. B(H 46,C 3) 1.0915 -0.001660 -0.0004 1.0911
61. B(H 47,C 3) 1.0936 0.000855 0.0004 1.0940
62. B(H 48,C 4) 1.0987 0.005289 0.0014 1.1001
63. B(H 49,C 4) 1.0901 -0.002029 -0.0000 1.0900
64. B(H 50,C 7) 1.0902 -0.001824 0.0001 1.0903
65. B(H 51,C 7) 1.0954 0.004069 0.0013 1.0967
66. B(H 52,C 8) 1.0907 -0.002087 -0.0002 1.0905
67. B(H 53,C 8) 1.0944 0.000859 0.0004 1.0948
68. B(H 54,C 9) 1.0984 -0.000354 -0.0001 1.0982
69. B(H 55,C 9) 1.0896 -0.000825 -0.0005 1.0891
70. B(H 56,C 12) 1.0966 -0.000006 -0.0002 1.0964
71. B(H 57,C 12) 1.0891 -0.001100 -0.0003 1.0887
72. B(H 58,C 13) 1.0961 0.000229 0.0003 1.0964
73. B(H 59,C 13) 1.0932 -0.000256 -0.0003 1.0929
74. B(H 60,C 15) 1.0808 -0.000161 -0.0002 1.0806
75. B(H 61,C 16) 1.0809 -0.000094 -0.0001 1.0808
76. B(H 62,C 18) 1.0947 -0.000032 -0.0001 1.0946
77. B(H 63,C 18) 1.0940 0.000016 0.0001 1.0940
78. B(H 64,C 19) 1.0932 -0.000033 -0.0000 1.0932
79. B(H 65,C 19) 1.0950 0.000080 0.0000 1.0950
80. B(H 66,C 21) 1.0815 -0.000334 -0.0001 1.0813
81. B(H 67,C 23) 1.0806 -0.000270 -0.0002 1.0804
82. B(H 68,C 25) 1.0807 -0.000114 0.0001 1.0807
83. B(H 69,C 26) 1.0810 -0.000096 0.0001 1.0812
84. B(H 70,C 33) 1.1024 0.001420 0.0007 1.1031
85. A(C 1,C 0,C 27) 120.05 -0.000827 0.15 120.20
86. A(C 27,C 0,H 43) 118.22 0.000515 -0.09 118.13
87. A(C 1,C 0,H 43) 121.48 0.000126 -0.10 121.38
88. A(C 0,C 1,C 2) 119.05 0.001087 -0.05 118.99
89. A(C 0,C 1,H 44) 122.17 -0.000692 0.01 122.19
90. A(C 2,C 1,H 44) 118.61 -0.000540 -0.02 118.58
91. A(C 33,C 2,H 45) 107.01 0.002057 -0.53 106.47
92. A(C 3,C 2,C 33) 111.19 0.000736 0.16 111.35
93. A(C 1,C 2,H 45) 107.72 0.000287 0.19 107.91
94. A(C 1,C 2,C 33) 105.58 -0.003512 0.18 105.76
95. A(C 1,C 2,C 3) 117.20 0.004962 0.09 117.29
96. A(C 3,C 2,H 45) 107.68 -0.004548 -0.14 107.54
97. A(C 2,C 3,C 4) 108.50 0.002689 -0.22 108.28
98. A(C 4,C 3,H 46) 111.13 -0.003510 0.27 111.40
99. A(C 2,C 3,H 47) 109.58 -0.000060 0.04 109.62
100. A(C 4,C 3,H 47) 108.80 0.001112 -0.19 108.61
101. A(C 2,C 3,H 46) 110.49 -0.000981 -0.04 110.45
102. A(H 46,C 3,H 47) 108.31 0.000786 0.13 108.45
103. A(C 3,C 4,H 48) 109.40 -0.001040 0.13 109.53
104. A(C 3,C 4,H 49) 111.40 0.002239 0.10 111.50
105. A(C 5,C 4,H 48) 112.52 0.010062 0.79 113.31
106. A(C 3,C 4,C 5) 104.95 -0.007576 -0.62 104.33
107. A(H 48,C 4,H 49) 109.37 -0.000603 0.31 109.68
108. A(C 5,C 4,H 49) 109.16 -0.003133 -0.64 108.52
109. A(C 4,C 5,C 6) 125.00 -0.002245 -0.12 124.88
110. A(C 4,C 5,C 32) 112.07 -0.006301 1.38 113.45
111. A(C 6,C 5,C 32) 113.81 0.007629 -0.64 113.16
112. A(C 7,C 6,C 35) 111.20 -0.003415 0.99 112.18
113. A(C 5,C 6,C 35) 115.13 0.007136 0.53 115.66
114. A(C 5,C 6,C 7) 127.58 -0.004976 -0.83 126.75
115. A(C 6,C 7,H 51) 115.21 0.008692 0.83 116.05
116. A(C 8,C 7,H 50) 110.12 0.002253 -0.76 109.36
117. A(C 6,C 7,H 50) 111.09 -0.001071 -0.55 110.54
118. A(C 6,C 7,C 8) 99.05 -0.010140 -0.23 98.82
119. A(H 50,C 7,H 51) 109.11 -0.001967 -0.07 109.04
120. A(C 8,C 7,H 51) 111.91 0.001778 0.64 112.55
121. A(C 7,C 8,C 9) 111.24 0.003818 0.27 111.50
122. A(C 9,C 8,H 52) 109.31 -0.001082 -0.04 109.27
123. A(C 7,C 8,H 52) 111.79 -0.003787 -0.32 111.46
124. A(C 9,C 8,H 53) 109.54 -0.000233 0.00 109.54
125. A(H 52,C 8,H 53) 107.77 0.000944 0.09 107.86
126. A(C 7,C 8,H 53) 107.10 0.000332 0.00 107.11
127. A(C 8,C 9,H 55) 110.07 0.003171 0.40 110.47
128. A(C 10,C 9,H 55) 114.80 -0.000210 0.41 115.21
129. A(C 8,C 9,C 10) 113.22 -0.000390 -0.70 112.53
130. A(C 10,C 9,H 54) 103.68 0.000572 -0.04 103.64
131. A(C 8,C 9,H 54) 107.02 -0.003879 -0.33 106.69
132. A(H 54,C 9,H 55) 107.39 0.000192 0.24 107.63
133. A(C 11,C 10,C 35) 118.81 0.001125 -0.12 118.69
134. A(C 9,C 10,C 35) 117.08 -0.007887 -0.90 116.19
135. A(C 9,C 10,C 11) 123.02 0.006442 0.43 123.45
136. A(C 10,C 11,C 37) 119.82 -0.006050 -0.05 119.77
137. A(C 12,C 11,C 37) 121.11 0.000443 -0.11 120.99
138. A(C 10,C 11,C 12) 118.79 0.005609 0.10 118.89
139. A(H 56,C 12,H 57) 107.11 0.000387 0.17 107.28
140. A(C 13,C 12,H 57) 108.68 -0.000800 -0.10 108.58
141. A(C 11,C 12,C 13) 115.82 0.000396 0.03 115.85
142. A(C 11,C 12,H 57) 110.17 0.000817 0.11 110.29
143. A(C 13,C 12,H 56) 108.81 -0.000320 -0.15 108.66
144. A(C 11,C 12,H 56) 105.88 -0.000466 -0.04 105.84
145. A(C 12,C 13,C 14) 115.10 -0.000727 0.07 115.16
146. A(H 58,C 13,H 59) 106.47 -0.000127 -0.02 106.45
147. A(C 12,C 13,H 59) 108.73 0.000082 -0.07 108.67
148. A(C 14,C 13,H 59) 108.54 0.000291 0.13 108.67
149. A(C 14,C 13,H 58) 107.49 0.000035 -0.14 107.35
150. A(C 12,C 13,H 58) 110.16 0.000481 0.03 110.19
151. A(C 13,C 14,C 15) 117.53 -0.000149 0.01 117.54
152. A(C 15,C 14,C 38) 119.88 0.000654 0.01 119.89
153. A(C 13,C 14,C 38) 122.53 -0.000500 -0.01 122.52
154. A(C 14,C 15,C 16) 120.67 -0.001027 -0.03 120.65
155. A(C 16,C 15,H 60) 119.95 0.000401 0.04 119.98
156. A(C 14,C 15,H 60) 119.38 0.000625 -0.01 119.37
157. A(C 15,C 16,H 61) 119.94 0.000347 0.06 120.00
158. A(C 17,C 16,H 61) 119.39 0.000389 -0.04 119.35
159. A(C 15,C 16,C 17) 120.66 -0.000736 -0.02 120.64
160. A(C 18,C 17,C 39) 123.35 0.000683 0.06 123.41
161. A(C 16,C 17,C 39) 119.59 0.000669 -0.02 119.58
162. A(C 16,C 17,C 18) 117.05 -0.001354 -0.05 117.00
163. A(C 19,C 18,H 62) 109.22 -0.000007 0.06 109.27
164. A(C 19,C 18,H 63) 109.74 -0.000150 -0.05 109.69
165. A(H 62,C 18,H 63) 106.27 0.000054 -0.01 106.26
166. A(C 17,C 18,H 63) 107.88 -0.000096 -0.05 107.83
167. A(C 17,C 18,H 62) 107.06 -0.000130 0.07 107.14
168. A(C 17,C 18,C 19) 116.21 0.000311 -0.02 116.18
169. A(C 20,C 19,H 65) 106.98 -0.000102 0.11 107.09
170. A(C 20,C 19,H 64) 107.98 -0.000139 -0.03 107.95
171. A(C 18,C 19,C 20) 116.20 0.000393 -0.09 116.11
172. A(C 18,C 19,H 64) 109.59 -0.000248 -0.05 109.55
173. A(H 64,C 19,H 65) 106.30 0.000036 -0.03 106.27
174. A(C 18,C 19,H 65) 109.32 0.000037 0.09 109.41
175. A(C 19,C 20,C 21) 117.43 -0.002432 -0.19 117.25
176. A(C 21,C 20,C 40) 120.00 0.001471 0.04 120.04
177. A(C 19,C 20,C 40) 122.53 0.000963 0.15 122.68
178. A(C 20,C 21,C 22) 122.30 0.000479 -0.06 122.24
179. A(C 22,C 21,H 66) 117.99 -0.000371 0.07 118.06
180. A(C 20,C 21,H 66) 119.66 -0.000121 -0.01 119.65
181. A(C 21,C 22,C 23) 120.85 -0.002429 -0.27 120.58
182. A(C 23,C 22,C 42) 120.67 0.002376 0.18 120.85
183. A(C 21,C 22,C 42) 118.40 0.000028 0.09 118.49
184. A(C 22,C 23,C 24) 121.17 -0.000046 -0.14 121.03
185. A(C 24,C 23,H 67) 119.49 -0.000040 0.12 119.62
186. A(C 22,C 23,H 67) 119.17 0.000033 0.05 119.22
187. A(C 23,C 24,C 29) 118.93 -0.001040 0.18 119.11
188. A(C 23,C 24,C 25) 122.07 0.000657 -0.30 121.76
189. A(C 25,C 24,C 29) 118.87 0.000344 0.13 118.99
190. A(C 24,C 25,C 26) 121.12 -0.000361 -0.11 121.01
191. A(C 26,C 25,H 68) 120.47 0.000074 0.05 120.52
192. A(C 24,C 25,H 68) 118.29 0.000240 0.05 118.34
193. A(C 25,C 26,C 27) 120.27 -0.000485 0.04 120.31
194. A(C 27,C 26,H 69) 119.27 0.000608 0.09 119.37
195. A(C 25,C 26,H 69) 120.45 -0.000128 -0.14 120.30
196. A(C 26,C 27,C 28) 118.85 -0.000672 0.05 118.90
197. A(C 0,C 27,C 28) 117.78 -0.002919 -0.09 117.69
198. A(C 0,C 27,C 26) 122.93 0.003473 0.02 122.95
199. A(C 29,C 28,C 33) 121.48 -0.004233 0.20 121.67
200. A(C 27,C 28,C 33) 116.24 0.002297 -0.07 116.17
201. A(C 27,C 28,C 29) 121.80 0.001741 -0.15 121.65
202. A(C 28,C 29,C 30) 120.95 -0.001053 -0.07 120.88
203. A(C 24,C 29,C 30) 120.46 0.001744 0.01 120.47
204. A(C 24,C 29,C 28) 118.16 -0.000823 0.06 118.22
205. A(C 31,C 30,C 42) 120.00 -0.001785 -0.03 119.97
206. A(C 29,C 30,C 42) 119.31 -0.000120 -0.25 119.06
207. A(C 29,C 30,C 31) 120.40 0.001979 0.26 120.67
208. A(C 32,C 31,C 34) 122.30 0.007052 -0.11 122.19
209. A(C 30,C 31,C 34) 118.24 -0.001609 0.09 118.33
210. A(C 30,C 31,C 32) 119.31 -0.005359 -0.02 119.29
211. A(C 31,C 32,C 33) 122.95 0.006354 -0.10 122.85
212. A(C 5,C 32,C 33) 118.96 0.008195 -0.59 118.37
213. A(C 5,C 32,C 31) 110.07 -0.016806 -0.01 110.06
214. A(C 28,C 33,C 32) 113.64 0.001637 -0.20 113.44
215. A(C 2,C 33,C 32) 111.85 -0.004372 0.04 111.89
216. A(C 2,C 33,C 28) 105.08 -0.001565 0.03 105.11
217. A(C 32,C 33,H 70) 109.19 -0.000567 -0.22 108.97
218. A(C 28,C 33,H 70) 109.31 0.001685 -0.12 109.18
219. A(C 2,C 33,H 70) 107.55 0.003398 0.59 108.13
220. A(C 35,C 34,C 36) 117.92 -0.003922 -0.03 117.89
221. A(C 31,C 34,C 36) 120.70 -0.001427 -0.16 120.54
222. A(C 31,C 34,C 35) 120.93 0.005426 0.16 121.09
223. A(C 10,C 35,C 34) 121.31 0.006734 -0.26 121.05
224. A(C 6,C 35,C 34) 111.52 -0.017796 -0.26 111.26
225. A(C 6,C 35,C 10) 122.98 0.009569 0.35 123.33
226. A(C 37,C 36,C 41) 120.19 -0.001006 -0.06 120.14
227. A(C 34,C 36,C 41) 119.89 -0.000980 0.01 119.90
228. A(C 34,C 36,C 37) 119.92 0.001986 0.11 120.03
229. A(C 36,C 37,C 38) 119.01 -0.000066 -0.07 118.94
230. A(C 11,C 37,C 38) 120.61 0.000677 0.16 120.77
231. A(C 11,C 37,C 36) 119.91 -0.000694 -0.17 119.74
232. A(C 37,C 38,C 39) 120.03 -0.000614 0.04 120.07
233. A(C 14,C 38,C 39) 119.30 0.000692 -0.01 119.28
234. A(C 14,C 38,C 37) 120.51 -0.000108 -0.08 120.43
235. A(C 38,C 39,C 40) 119.95 0.000710 0.07 120.02
236. A(C 17,C 39,C 40) 120.09 -0.000440 -0.14 119.94
237. A(C 17,C 39,C 38) 119.75 -0.000270 0.05 119.80
238. A(C 39,C 40,C 41) 120.11 0.002225 -0.04 120.07
239. A(C 20,C 40,C 41) 119.55 -0.000272 0.04 119.59
240. A(C 20,C 40,C 39) 120.22 -0.001959 -0.01 120.21
241. A(C 40,C 41,C 42) 120.38 -0.001802 -0.08 120.30
242. A(C 36,C 41,C 42) 119.33 0.003016 0.05 119.37
243. A(C 36,C 41,C 40) 120.25 -0.001237 0.05 120.31
244. A(C 30,C 42,C 41) 121.60 0.002816 -0.02 121.58
245. A(C 22,C 42,C 41) 119.24 0.000063 0.00 119.25
246. A(C 22,C 42,C 30) 119.15 -0.002883 0.02 119.17
247. D(C 2,C 1,C 0,C 27) 2.89 0.000621 -0.22 2.67
248. D(H 44,C 1,C 0,C 27) -172.28 0.002695 0.22 -172.06
249. D(H 44,C 1,C 0,H 43) 1.82 0.000583 -0.03 1.79
250. D(C 2,C 1,C 0,H 43) 176.99 -0.001491 -0.47 176.51
251. D(C 3,C 2,C 1,H 44) -19.78 0.001716 0.20 -19.58
252. D(C 33,C 2,C 1,C 0) 40.47 0.002189 0.21 40.68
253. D(C 33,C 2,C 1,H 44) -144.19 0.000179 -0.22 -144.41
254. D(H 45,C 2,C 1,H 44) 101.74 -0.000631 0.21 101.94
255. D(H 45,C 2,C 1,C 0) -73.60 0.001379 0.64 -72.96
256. D(C 3,C 2,C 1,C 0) 164.88 0.003726 0.63 165.51
257. D(H 46,C 3,C 2,C 33) 177.79 -0.000910 -1.13 176.66
258. D(C 4,C 3,C 2,C 33) -60.14 -0.004127 -0.97 -61.11
259. D(C 4,C 3,C 2,C 1) 178.33 -0.003782 -1.41 176.92
260. D(H 47,C 3,C 2,C 33) 58.52 -0.001237 -1.29 57.23
261. D(H 46,C 3,C 2,C 1) 56.26 -0.000566 -1.57 54.69
262. D(H 47,C 3,C 2,H 45) 175.45 -0.001060 -1.92 173.53
263. D(C 4,C 3,C 2,H 45) 56.79 -0.003949 -1.59 55.20
264. D(H 47,C 3,C 2,C 1) -63.01 -0.000893 -1.73 -64.75
265. D(H 46,C 3,C 2,H 45) -65.28 -0.000733 -1.75 -67.03
266. D(H 48,C 4,C 3,C 2) -53.43 0.000152 -0.67 -54.10
267. D(C 5,C 4,C 3,C 2) 67.52 0.007177 0.10 67.62
268. D(H 48,C 4,C 3,H 47) -172.58 -0.001963 -0.50 -173.08
269. D(H 49,C 4,C 3,C 2) -174.48 0.000156 -1.21 -175.69
270. D(H 49,C 4,C 3,H 46) -52.80 -0.001505 -1.25 -54.05
271. D(H 49,C 4,C 3,H 47) 66.37 -0.001959 -1.05 65.32
272. D(C 5,C 4,C 3,H 46) -170.80 0.005516 0.07 -170.73
273. D(C 5,C 4,C 3,H 47) -51.63 0.005062 0.27 -51.36
274. D(H 48,C 4,C 3,H 46) 68.25 -0.001509 -0.70 67.55
275. D(C 6,C 5,C 4,H 48) -87.06 -0.003662 -0.42 -87.49
276. D(C 6,C 5,C 4,H 49) 34.55 0.000050 -0.02 34.52
277. D(C 6,C 5,C 4,C 3) 154.06 -0.003073 -0.73 153.33
278. D(C 32,C 5,C 4,H 48) 57.58 -0.002787 0.74 58.33
279. D(C 32,C 5,C 4,H 49) 179.20 0.000925 1.14 180.34
280. D(C 32,C 5,C 4,C 3) -61.29 -0.002198 0.44 -60.85
281. D(C 35,C 6,C 5,C 4) 81.69 -0.020723 1.77 83.46
282. D(C 35,C 6,C 5,C 32) -62.43 -0.017333 -0.15 -62.59
283. D(C 7,C 6,C 5,C 4) -128.45 -0.024106 4.32 -124.14
284. D(C 7,C 6,C 5,C 32) 87.43 -0.020715 2.40 89.82
285. D(H 51,C 7,C 6,C 35) 52.48 -0.001674 3.80 56.28
286. D(H 50,C 7,C 6,C 5) 26.37 0.002305 1.72 28.09
287. D(C 8,C 7,C 6,C 35) -67.04 -0.001302 2.80 -64.24
288. D(C 8,C 7,C 6,C 5) 142.14 -0.000658 0.58 142.72
289. D(H 51,C 7,C 6,C 5) -98.34 -0.001030 1.58 -96.76
290. D(H 50,C 7,C 6,C 35) 177.19 0.001660 3.94 181.12
291. D(H 53,C 8,C 7,H 51) -171.16 -0.001719 -1.98 -173.14
292. D(H 53,C 8,C 7,H 50) 67.30 -0.001989 -1.83 65.47
293. D(H 52,C 8,C 7,H 51) 71.01 -0.000952 -1.94 69.07
294. D(H 52,C 8,C 7,C 6) -167.05 0.004128 -0.83 -167.88
295. D(H 52,C 8,C 7,H 50) -50.53 -0.001222 -1.79 -52.32
296. D(C 9,C 8,C 7,H 51) -51.49 0.000402 -1.80 -53.30
297. D(H 53,C 8,C 7,C 6) -49.22 0.003361 -0.87 -50.09
298. D(C 9,C 8,C 7,H 50) -173.04 0.000132 -1.65 -174.69
299. D(C 9,C 8,C 7,C 6) 70.45 0.005482 -0.69 69.76
300. D(H 55,C 9,C 8,H 53) -53.73 -0.002379 -2.01 -55.74
301. D(H 55,C 9,C 8,C 7) -171.94 -0.004975 -2.20 -174.14
302. D(H 55,C 9,C 8,H 52) 64.14 -0.002006 -1.93 62.21
303. D(H 54,C 9,C 8,H 52) -52.26 -0.001721 -2.24 -54.50
304. D(H 54,C 9,C 8,H 53) -170.13 -0.002094 -2.33 -172.46
305. D(C 10,C 9,C 8,H 53) 76.27 -0.000245 -1.73 74.54
306. D(H 54,C 9,C 8,C 7) 71.66 -0.004690 -2.51 69.15
307. D(C 10,C 9,C 8,H 52) -165.86 0.000128 -1.64 -167.50
308. D(C 10,C 9,C 8,C 7) -41.94 -0.002841 -1.91 -43.86
309. D(C 11,C 10,C 9,C 8) 174.55 -0.006560 2.13 176.68
310. D(C 11,C 10,C 9,H 54) 58.94 -0.002107 2.85 61.79
311. D(C 35,C 10,C 9,H 55) 134.22 -0.000876 2.63 136.84
312. D(C 35,C 10,C 9,C 8) 6.65 -0.004836 2.40 9.05
313. D(C 11,C 10,C 9,H 55) -57.89 -0.002600 2.36 -55.53
314. D(C 35,C 10,C 9,H 54) -108.96 -0.000384 3.12 -105.84
315. D(C 37,C 11,C 10,C 35) 10.11 0.001586 -1.30 8.81
316. D(C 37,C 11,C 10,C 9) -157.59 0.004353 -1.06 -158.65
317. D(C 12,C 11,C 10,C 35) -163.84 0.001530 0.24 -163.61
318. D(C 12,C 11,C 10,C 9) 28.46 0.004297 0.47 28.93
319. D(H 57,C 12,C 11,C 37) 147.18 -0.000144 0.06 147.24
320. D(H 57,C 12,C 11,C 10) -38.95 -0.000488 -1.52 -40.47
321. D(H 56,C 12,C 11,C 37) -97.33 0.000457 0.29 -97.04
322. D(H 56,C 12,C 11,C 10) 76.54 0.000113 -1.29 75.26
323. D(C 13,C 12,C 11,C 37) 23.34 -0.000046 0.08 23.42
324. D(C 13,C 12,C 11,C 10) -162.79 -0.000390 -1.50 -164.28
325. D(H 59,C 13,C 12,H 56) -25.75 0.000276 0.31 -25.44
326. D(H 58,C 13,C 12,H 57) -25.77 -0.000041 0.43 -25.34
327. D(H 58,C 13,C 12,H 56) -142.08 0.000111 0.36 -141.72
328. D(H 58,C 13,C 12,C 11) 98.85 0.000690 0.51 99.36
329. D(H 59,C 13,C 12,C 11) -144.83 0.000855 0.46 -144.37
330. D(C 14,C 13,C 12,H 57) -147.47 0.000062 0.55 -146.92
331. D(C 14,C 13,C 12,H 56) 96.22 0.000214 0.48 96.70
332. D(H 59,C 13,C 12,H 57) 90.56 0.000124 0.38 90.94
333. D(C 14,C 13,C 12,C 11) -22.85 0.000793 0.63 -22.23
334. D(C 38,C 14,C 13,H 58) -110.92 -0.001014 -1.10 -112.02
335. D(C 38,C 14,C 13,H 59) 134.29 -0.001030 -1.07 133.23
336. D(C 15,C 14,C 13,H 58) 66.28 -0.000866 -0.85 65.43
337. D(C 15,C 14,C 13,H 59) -48.51 -0.000883 -0.81 -49.32
338. D(C 38,C 14,C 13,C 12) 12.22 -0.000857 -1.13 11.09
339. D(C 15,C 14,C 13,C 12) -170.59 -0.000710 -0.87 -171.46
340. D(H 60,C 15,C 14,C 38) 178.83 0.000020 0.00 178.83
341. D(H 60,C 15,C 14,C 13) 1.56 -0.000090 -0.25 1.30
342. D(C 16,C 15,C 14,C 38) -1.68 -0.000072 -0.19 -1.87
343. D(C 16,C 15,C 14,C 13) -178.96 -0.000182 -0.44 -179.40
344. D(H 61,C 16,C 15,C 14) -178.51 0.000113 0.03 -178.47
345. D(C 17,C 16,C 15,H 60) -178.23 -0.000000 -0.10 -178.33
346. D(C 17,C 16,C 15,C 14) 2.29 0.000091 0.09 2.38
347. D(H 61,C 16,C 15,H 60) 0.98 0.000021 -0.16 0.82
348. D(C 39,C 17,C 16,H 61) -178.86 -0.000024 0.17 -178.70
349. D(C 39,C 17,C 16,C 15) 0.35 -0.000003 0.11 0.46
350. D(C 18,C 17,C 16,H 61) 1.92 0.000156 0.20 2.12
351. D(C 18,C 17,C 16,C 15) -178.87 0.000178 0.14 -178.72
352. D(H 63,C 18,C 17,C 39) 129.67 0.000359 0.41 130.08
353. D(H 62,C 18,C 17,C 39) -116.33 0.000312 0.41 -115.91
354. D(H 62,C 18,C 17,C 16) 62.86 0.000124 0.39 63.24
355. D(H 63,C 18,C 17,C 16) -51.15 0.000171 0.38 -50.77
356. D(C 19,C 18,C 17,C 39) 6.01 0.000412 0.53 6.54
357. D(C 19,C 18,C 17,C 16) -174.81 0.000224 0.50 -174.31
358. D(H 65,C 19,C 18,H 63) 120.64 -0.000217 -0.43 120.21
359. D(H 65,C 19,C 18,C 17) -116.67 -0.000236 -0.56 -117.23
360. D(H 64,C 19,C 18,H 63) 4.51 -0.000141 -0.42 4.09
361. D(H 64,C 19,C 18,H 62) -111.61 -0.000118 -0.42 -112.03
362. D(H 64,C 19,C 18,C 17) 127.20 -0.000161 -0.55 126.65
363. D(C 20,C 19,C 18,H 63) -118.20 -0.000044 -0.29 -118.48
364. D(H 65,C 19,C 18,H 62) 4.52 -0.000194 -0.43 4.09
365. D(C 20,C 19,C 18,H 62) 125.69 -0.000021 -0.28 125.40
366. D(C 20,C 19,C 18,C 17) 4.49 -0.000063 -0.41 4.08
367. D(C 40,C 20,C 19,H 65) 110.32 0.000060 0.38 110.70
368. D(C 40,C 20,C 19,H 64) -135.63 -0.000016 0.38 -135.25
369. D(C 40,C 20,C 19,C 18) -12.08 -0.000175 0.24 -11.84
370. D(C 21,C 20,C 19,H 65) -67.42 -0.000030 0.31 -67.11
371. D(C 21,C 20,C 19,H 64) 46.64 -0.000105 0.31 46.94
372. D(C 21,C 20,C 19,C 18) 170.18 -0.000264 0.16 170.35
373. D(C 22,C 21,C 20,C 19) 174.09 -0.000441 0.13 174.22
374. D(H 66,C 21,C 20,C 40) 178.74 -0.000168 -0.07 178.67
375. D(H 66,C 21,C 20,C 19) -3.46 -0.000090 0.00 -3.46
376. D(C 22,C 21,C 20,C 40) -3.70 -0.000519 0.06 -3.65
377. D(C 42,C 22,C 21,H 66) 178.91 -0.000003 0.31 179.21
378. D(C 42,C 22,C 21,C 20) 1.31 0.000336 0.18 1.49
379. D(C 23,C 22,C 21,H 66) 2.17 0.000414 0.29 2.46
380. D(C 23,C 22,C 21,C 20) -175.42 0.000754 0.16 -175.26
381. D(H 67,C 23,C 22,C 42) -179.22 0.000671 0.35 -178.87
382. D(H 67,C 23,C 22,C 21) -2.56 0.000162 0.36 -2.20
383. D(C 24,C 23,C 22,C 42) -3.91 -0.000077 -0.19 -4.10
384. D(C 24,C 23,C 22,C 21) 172.76 -0.000585 -0.18 172.58
385. D(C 29,C 24,C 23,H 67) -180.00 -0.000487 -0.16 -180.15
386. D(C 29,C 24,C 23,C 22) 4.70 0.000259 0.38 5.08
387. D(C 25,C 24,C 23,H 67) 4.25 0.000121 -0.06 4.19
388. D(C 25,C 24,C 23,C 22) -171.06 0.000868 0.47 -170.58
389. D(H 68,C 25,C 24,C 29) 176.24 -0.000113 0.05 176.29
390. D(H 68,C 25,C 24,C 23) -8.00 -0.000778 -0.04 -8.04
391. D(C 26,C 25,C 24,C 29) -7.75 -0.000894 -0.25 -8.00
392. D(C 26,C 25,C 24,C 23) 168.01 -0.001559 -0.34 167.67
393. D(H 69,C 26,C 25,H 68) 1.13 0.000158 0.04 1.17
394. D(H 69,C 26,C 25,C 24) -174.80 0.000950 0.33 -174.47
395. D(C 27,C 26,C 25,H 68) 179.81 -0.000110 0.01 179.82
396. D(C 27,C 26,C 25,C 24) 3.89 0.000682 0.29 4.18
397. D(C 28,C 27,C 26,H 69) -176.29 0.000064 -0.20 -176.49
398. D(C 28,C 27,C 26,C 25) 5.01 0.000338 -0.17 4.85
399. D(C 0,C 27,C 26,H 69) 11.51 0.001345 -0.09 11.41
400. D(C 0,C 27,C 26,C 25) -167.19 0.001619 -0.06 -167.25
401. D(C 28,C 27,C 0,H 43) 165.01 0.000216 0.42 165.43
402. D(C 28,C 27,C 0,C 1) -20.70 -0.001847 0.16 -20.54
403. D(C 26,C 27,C 0,H 43) -22.70 -0.000894 0.32 -22.38
404. D(C 26,C 27,C 0,C 1) 151.59 -0.002958 0.06 151.65
405. D(C 33,C 28,C 27,C 26) 177.65 0.000329 0.24 177.89
406. D(C 33,C 28,C 27,C 0) -9.74 -0.000394 0.15 -9.59
407. D(C 29,C 28,C 27,C 26) -10.21 -0.001592 -0.02 -10.24
408. D(C 29,C 28,C 27,C 0) 162.40 -0.002315 -0.11 162.29
409. D(C 30,C 29,C 28,C 33) 5.49 0.000935 0.06 5.55
410. D(C 30,C 29,C 28,C 27) -166.24 0.002416 0.38 -165.86
411. D(C 24,C 29,C 28,C 33) 178.00 -0.000077 -0.25 177.76
412. D(C 24,C 29,C 28,C 27) 6.28 0.001405 0.07 6.35
413. D(C 30,C 29,C 24,C 25) 175.22 -0.001292 -0.21 175.01
414. D(C 30,C 29,C 24,C 23) -0.68 -0.000718 -0.15 -0.83
415. D(C 28,C 29,C 24,C 25) 2.66 -0.000069 0.06 2.72
416. D(C 28,C 29,C 24,C 23) -173.23 0.000504 0.12 -173.11
417. D(C 42,C 30,C 29,C 28) 168.22 -0.000475 -0.51 167.71
418. D(C 42,C 30,C 29,C 24) -4.12 0.000757 -0.22 -4.34
419. D(C 31,C 30,C 29,C 28) -5.64 -0.001153 -0.07 -5.71
420. D(C 31,C 30,C 29,C 24) -177.98 0.000078 0.22 -177.76
421. D(C 34,C 31,C 30,C 42) -1.26 -0.000150 -0.62 -1.87
422. D(C 34,C 31,C 30,C 29) 172.56 0.000637 -1.02 171.54
423. D(C 32,C 31,C 30,C 42) -176.88 -0.001670 0.60 -176.28
424. D(C 32,C 31,C 30,C 29) -3.06 -0.000882 0.20 -2.86
425. D(C 33,C 32,C 31,C 34) -163.38 0.002399 0.88 -162.50
426. D(C 33,C 32,C 31,C 30) 12.05 0.003558 -0.36 11.69
427. D(C 5,C 32,C 31,C 34) -15.04 0.000120 -0.67 -15.71
428. D(C 5,C 32,C 31,C 30) 160.40 0.001279 -1.91 158.49
429. D(C 33,C 32,C 5,C 6) -162.06 0.002455 -0.65 -162.71
430. D(C 33,C 32,C 5,C 4) 49.14 0.004699 -1.38 47.76
431. D(C 31,C 32,C 5,C 6) 48.16 0.004850 0.56 48.72
432. D(C 31,C 32,C 5,C 4) -100.64 0.007094 -0.17 -100.81
433. D(H 70,C 33,C 32,C 5) 80.34 0.002809 2.31 82.65
434. D(C 28,C 33,C 32,C 31) -11.64 -0.004107 0.28 -11.35
435. D(C 28,C 33,C 32,C 5) -157.35 0.005693 1.67 -155.68
436. D(C 2,C 33,C 32,C 5) -38.57 0.001662 1.62 -36.95
437. D(H 70,C 33,C 28,C 29) 124.96 0.002067 -0.69 124.27
438. D(H 70,C 33,C 28,C 27) -62.87 0.000658 -0.96 -63.83
439. D(C 32,C 33,C 28,C 29) 2.72 0.000425 -0.07 2.64
440. D(C 32,C 33,C 28,C 27) 174.88 -0.000984 -0.34 174.54
441. D(C 2,C 33,C 28,C 29) -119.87 0.005971 -0.06 -119.93
442. D(C 2,C 33,C 28,C 27) 52.29 0.004562 -0.32 51.97
443. D(H 70,C 33,C 2,H 45) 165.84 -0.000710 0.27 166.11
444. D(H 70,C 33,C 2,C 3) -76.82 -0.004557 -0.10 -76.92
445. D(H 70,C 33,C 2,C 1) 51.28 -0.000326 0.23 51.51
446. D(C 32,C 33,C 2,H 45) -74.27 -0.001820 0.44 -73.84
447. D(C 32,C 33,C 2,C 3) 43.06 -0.005668 0.06 43.13
448. D(C 2,C 33,C 32,C 31) 107.14 -0.008138 0.24 107.38
449. D(C 32,C 33,C 2,C 1) 171.16 -0.001436 0.40 171.56
450. D(C 28,C 33,C 2,H 45) 49.46 -0.003431 0.13 49.59
451. D(C 28,C 33,C 2,C 3) 166.80 -0.007279 -0.25 166.55
452. D(H 70,C 33,C 32,C 31) -133.95 -0.006991 0.93 -133.02
453. D(C 28,C 33,C 2,C 1) -65.10 -0.003047 0.09 -65.02
454. D(C 36,C 34,C 31,C 32) -179.82 0.000661 -0.16 -179.98
455. D(C 36,C 34,C 31,C 30) 4.70 -0.000317 1.13 5.82
456. D(C 35,C 34,C 31,C 32) -7.63 0.001022 -0.25 -7.88
457. D(C 35,C 34,C 31,C 30) 176.88 0.000045 1.04 177.92
458. D(C 10,C 35,C 34,C 31) -160.42 0.001867 0.84 -159.58
459. D(C 6,C 35,C 34,C 36) 169.58 0.000365 0.74 170.32
460. D(C 6,C 35,C 34,C 31) -2.82 -0.000151 0.87 -1.95
461. D(C 34,C 35,C 10,C 11) -17.87 -0.004307 0.12 -17.76
462. D(C 34,C 35,C 10,C 9) 150.55 -0.005222 -0.03 150.52
463. D(C 6,C 35,C 10,C 11) -172.88 0.004142 0.17 -172.71
464. D(C 6,C 35,C 10,C 9) -4.45 0.003226 0.02 -4.43
465. D(C 34,C 35,C 6,C 7) -118.88 0.007698 -2.08 -120.96
466. D(C 34,C 35,C 6,C 5) 35.85 0.003766 -0.61 35.24
467. D(C 10,C 35,C 6,C 7) 38.28 0.004747 -2.22 36.06
468. D(C 10,C 35,C 34,C 36) 11.98 0.002382 0.71 12.69
469. D(C 10,C 35,C 6,C 5) -166.99 0.000815 -0.75 -167.73
470. D(C 41,C 36,C 34,C 35) -178.53 -0.000486 -0.79 -179.32
471. D(C 41,C 36,C 34,C 31) -6.11 0.000574 -0.84 -6.95
472. D(C 37,C 36,C 34,C 35) 1.48 0.000961 -0.37 1.11
473. D(C 37,C 36,C 34,C 31) 173.89 0.002021 -0.42 173.48
474. D(C 38,C 37,C 36,C 34) 179.00 -0.000914 -0.37 178.63
475. D(C 11,C 37,C 36,C 41) 171.17 -0.000092 -0.41 170.76
476. D(C 11,C 37,C 36,C 34) -8.83 -0.001543 -0.89 -9.73
477. D(C 38,C 37,C 11,C 12) -11.15 -0.000141 -0.44 -11.59
478. D(C 38,C 37,C 11,C 10) 175.05 -0.000504 1.05 176.10
479. D(C 36,C 37,C 11,C 12) 176.82 0.000559 0.09 176.91
480. D(C 38,C 37,C 36,C 41) -0.99 0.000537 0.11 -0.88
481. D(C 36,C 37,C 11,C 10) 3.01 0.000196 1.59 4.59
482. D(C 39,C 38,C 37,C 36) -4.48 -0.000257 -0.07 -4.55
483. D(C 39,C 38,C 37,C 11) -176.59 0.000488 0.47 -176.13
484. D(C 14,C 38,C 37,C 36) 170.89 -0.000660 -0.52 170.37
485. D(C 14,C 38,C 37,C 11) -1.21 0.000084 0.01 -1.20
486. D(C 39,C 38,C 14,C 15) -1.50 -0.000160 0.09 -1.41
487. D(C 39,C 38,C 14,C 13) 175.63 -0.000033 0.36 175.99
488. D(C 37,C 38,C 14,C 15) -176.91 0.000300 0.55 -176.36
489. D(C 37,C 38,C 14,C 13) 0.22 0.000427 0.82 1.04
490. D(C 40,C 39,C 38,C 14) -170.69 0.000299 0.37 -170.31
491. D(C 17,C 39,C 38,C 37) 179.52 -0.000160 -0.35 179.17
492. D(C 17,C 39,C 38,C 14) 4.09 0.000275 0.11 4.19
493. D(C 40,C 39,C 17,C 18) -9.59 -0.000393 -0.50 -10.09
494. D(C 40,C 39,C 17,C 16) 171.25 -0.000184 -0.47 170.78
495. D(C 38,C 39,C 17,C 18) 175.64 -0.000429 -0.23 175.41
496. D(C 40,C 39,C 38,C 37) 4.75 -0.000135 -0.08 4.67
497. D(C 38,C 39,C 17,C 16) -3.52 -0.000220 -0.21 -3.73
498. D(C 41,C 40,C 20,C 21) 3.00 -0.000049 -0.28 2.72
499. D(C 41,C 40,C 20,C 19) -174.68 -0.000055 -0.34 -175.02
500. D(C 39,C 40,C 20,C 21) -173.14 -0.000044 -0.11 -173.25
501. D(C 39,C 40,C 20,C 19) 9.18 -0.000050 -0.17 9.01
502. D(C 41,C 40,C 39,C 38) 0.54 0.000347 0.21 0.75
503. D(C 41,C 40,C 39,C 17) -174.22 0.000363 0.48 -173.74
504. D(C 20,C 40,C 39,C 38) 176.66 0.000244 0.05 176.70
505. D(C 20,C 40,C 39,C 17) 1.90 0.000260 0.32 2.22
506. D(C 42,C 41,C 40,C 39) 176.16 0.000484 0.11 176.27
507. D(C 42,C 41,C 40,C 20) 0.01 0.000653 0.28 0.29
508. D(C 36,C 41,C 40,C 39) -6.06 -0.000119 -0.18 -6.24
509. D(C 36,C 41,C 40,C 20) 177.80 0.000050 -0.01 177.78
510. D(C 42,C 41,C 36,C 37) -175.91 -0.001218 -0.27 -176.18
511. D(C 42,C 41,C 36,C 34) 4.10 0.000232 0.16 4.26
512. D(C 40,C 41,C 36,C 37) 6.29 -0.000516 0.02 6.31
513. D(C 40,C 41,C 36,C 34) -173.71 0.000934 0.45 -173.26
514. D(C 30,C 42,C 41,C 36) -0.68 -0.000566 0.29 -0.39
515. D(C 22,C 42,C 41,C 40) -2.35 -0.000727 -0.05 -2.40
516. D(C 22,C 42,C 41,C 36) 179.85 -0.000037 0.26 180.11
517. D(C 41,C 42,C 30,C 31) -0.67 0.000768 -0.04 -0.71
518. D(C 41,C 42,C 30,C 29) -174.55 -0.000143 0.35 -174.20
519. D(C 22,C 42,C 30,C 31) 178.81 0.000255 -0.01 178.80
520. D(C 22,C 42,C 30,C 29) 4.92 -0.000656 0.38 5.30
521. D(C 41,C 42,C 22,C 23) 178.47 -0.000327 -0.16 178.31
522. D(C 41,C 42,C 22,C 21) 1.72 0.000253 -0.18 1.54
523. D(C 30,C 42,C 22,C 23) -1.02 0.000159 -0.19 -1.22
524. D(C 30,C 42,C 41,C 40) 177.12 -0.001256 -0.02 177.10
525. D(C 30,C 42,C 22,C 21) -177.76 0.000738 -0.22 -177.98
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 24 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.920081 -2.411521 4.446584
C 5.834328 -1.406517 3.578312
C 7.095071 -0.723840 3.126628
C 6.999683 0.172622 1.904466
C 8.365548 0.818475 1.674506
C 9.262727 -0.330602 1.274576
C 10.447421 -0.199651 0.449336
C 10.733375 -0.927907 -0.813919
C 11.426574 0.200135 -1.592492
C 12.797970 0.529732 -1.008226
C 12.795401 0.607506 0.492290
C 13.961748 0.828384 1.255069
C 15.087966 1.618945 0.642567
C 16.438412 1.509616 1.345203
C 16.377196 1.088803 2.783002
C 17.550353 1.148258 3.517893
C 17.570303 0.764938 4.841444
C 16.429879 0.266819 5.449292
C 16.536372 -0.098197 6.901808
C 15.310098 -0.771171 7.520230
C 14.178258 -1.074988 6.580425
C 13.162700 -1.851610 7.056804
C 11.997590 -2.102975 6.311191
C 10.942669 -2.819099 6.867718
C 9.731291 -2.943611 6.200231
C 8.591605 -3.496414 6.825536
C 7.358924 -3.389462 6.257640
C 7.210569 -2.799666 4.990274
C 8.351831 -2.421400 4.285083
C 9.609173 -2.417931 4.879967
C 10.713515 -1.756575 4.258552
C 10.583159 -1.190971 2.962504
C 9.378879 -1.337542 2.272346
C 8.124829 -1.842697 2.920121
C 11.689925 -0.359399 2.445438
C 11.641224 0.196152 1.138352
C 12.878285 -0.235343 3.164255
C 13.993281 0.458549 2.591833
C 15.210071 0.600102 3.373173
C 15.250787 0.143715 4.708622
C 14.115507 -0.555761 5.269005
C 12.978769 -0.795341 4.482409
C 11.895328 -1.549521 5.002623
H 5.035873 -2.892546 4.839855
H 4.886120 -1.009239 3.250559
H 7.465612 -0.107589 3.963696
H 6.222555 0.925772 2.043464
H 6.745425 -0.429370 1.027043
H 8.692713 1.326242 2.593916
H 8.333881 1.532838 0.851792
H 9.804859 -1.195514 -1.318823
H 11.361730 -1.821923 -0.720896
H 11.538296 -0.057009 -2.646286
H 10.780739 1.081786 -1.527912
H 13.442482 -0.333559 -1.221305
H 13.226634 1.395287 -1.511402
H 14.764553 2.666323 0.664997
H 15.218012 1.342804 -0.402513
H 17.080256 0.791325 0.821651
H 16.943265 2.477073 1.285013
H 18.453024 1.510109 3.046866
H 18.485484 0.838757 5.411726
H 16.758456 0.822701 7.450273
H 17.410933 -0.744473 7.021525
H 15.609445 -1.706438 8.000552
H 14.906867 -0.133963 8.314249
H 13.227297 -2.264273 8.054228
H 11.042810 -3.212113 7.869101
H 8.709251 -3.946677 7.800952
H 6.482490 -3.737582 6.786429
H 7.670954 -2.611295 2.271978
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.187332 -4.557114 8.402827
1 C 6.0000 0 12.011 11.025281 -2.657932 6.762029
2 C 6.0000 0 12.011 13.407742 -1.367860 5.908471
3 C 6.0000 0 12.011 13.227484 0.326208 3.598919
4 C 6.0000 0 12.011 15.808595 1.546694 3.164358
5 C 6.0000 0 12.011 17.504018 -0.624748 2.408600
6 C 6.0000 0 12.011 19.742764 -0.377287 0.849122
7 C 6.0000 0 12.011 20.283139 -1.753489 -1.538083
8 C 6.0000 0 12.011 21.593095 0.378200 -3.009373
9 C 6.0000 0 12.011 24.184658 1.001048 -1.905272
10 C 6.0000 0 12.011 24.179804 1.148019 0.930293
11 C 6.0000 0 12.011 26.383880 1.565418 2.371736
12 C 6.0000 0 12.011 28.512124 3.059363 1.214275
13 C 6.0000 0 12.011 31.064096 2.852761 2.542066
14 C 6.0000 0 12.011 30.948415 2.057539 5.259111
15 C 6.0000 0 12.011 33.165361 2.169894 6.647855
16 C 6.0000 0 12.011 33.203061 1.445523 9.149004
17 C 6.0000 0 12.011 31.047971 0.504215 10.297669
18 C 6.0000 0 12.011 31.249214 -0.185566 13.042527
19 C 6.0000 0 12.011 28.931891 -1.457302 14.211174
20 C 6.0000 0 12.011 26.793024 -2.031432 12.435201
21 C 6.0000 0 12.011 24.873899 -3.499037 13.335427
22 C 6.0000 0 12.011 22.672159 -3.974046 11.926423
23 C 6.0000 0 12.011 20.678648 -5.327326 12.978106
24 C 6.0000 0 12.011 18.389475 -5.562618 11.716739
25 C 6.0000 0 12.011 16.235780 -6.607264 12.898393
26 C 6.0000 0 12.011 13.906352 -6.405155 11.825226
27 C 6.0000 0 12.011 13.626000 -5.290603 9.430252
28 C 6.0000 0 12.011 15.782673 -4.575783 8.097633
29 C 6.0000 0 12.011 18.158706 -4.569228 9.221801
30 C 6.0000 0 12.011 20.245609 -3.319445 8.047497
31 C 6.0000 0 12.011 19.999271 -2.250610 5.598322
32 C 6.0000 0 12.011 17.723512 -2.527589 4.294111
33 C 6.0000 0 12.011 15.353702 -3.482193 5.518229
34 C 6.0000 0 12.011 22.090756 -0.679165 4.621207
35 C 6.0000 0 12.011 21.998725 0.370674 2.151174
36 C 6.0000 0 12.011 24.336432 -0.444734 5.979576
37 C 6.0000 0 12.011 26.443469 0.866533 4.897855
38 C 6.0000 0 12.011 28.742868 1.134029 6.374373
39 C 6.0000 0 12.011 28.819810 0.271583 8.898006
40 C 6.0000 0 12.011 26.674443 -1.050236 9.956977
41 C 6.0000 0 12.011 24.526319 -1.502976 8.470526
42 C 6.0000 0 12.011 22.478913 -2.928171 9.453588
43 H 1.0000 0 1.008 9.516422 -5.466120 9.146000
44 H 1.0000 0 1.008 9.233429 -1.907185 6.142665
45 H 1.0000 0 1.008 14.107962 -0.203313 7.490300
46 H 1.0000 0 1.008 11.758925 1.749456 3.861587
47 H 1.0000 0 1.008 12.747007 -0.811391 1.940830
48 H 1.0000 0 1.008 16.426848 2.506235 4.901792
49 H 1.0000 0 1.008 15.748754 2.896643 1.609653
50 H 1.0000 0 1.008 18.528498 -2.259193 -2.492214
51 H 1.0000 0 1.008 21.470558 -3.442936 -1.362295
52 H 1.0000 0 1.008 21.804219 -0.107732 -5.000757
53 H 1.0000 0 1.008 20.372645 2.044278 -2.887335
54 H 1.0000 0 1.008 25.402610 -0.630335 -2.307932
55 H 1.0000 0 1.008 24.994717 2.636710 -2.856136
56 H 1.0000 0 1.008 27.900961 5.038621 1.256662
57 H 1.0000 0 1.008 28.757874 2.537532 -0.760639
58 H 1.0000 0 1.008 32.277006 1.495387 1.552696
59 H 1.0000 0 1.008 32.018130 4.680989 2.428323
60 H 1.0000 0 1.008 34.871161 2.853692 5.757742
61 H 1.0000 0 1.008 34.932501 1.585020 10.226680
62 H 1.0000 0 1.008 31.668892 1.554680 14.078976
63 H 1.0000 0 1.008 32.901896 -1.406849 13.268759
64 H 1.0000 0 1.008 29.497577 -3.224701 15.118853
65 H 1.0000 0 1.008 28.169895 -0.253154 15.711653
66 H 1.0000 0 1.008 24.995969 -4.278856 15.220285
67 H 1.0000 0 1.008 20.867887 -6.070015 14.870446
68 H 1.0000 0 1.008 16.458099 -7.458140 14.741662
69 H 1.0000 0 1.008 12.250131 -7.063006 12.824492
70 H 1.0000 0 1.008 14.496002 -4.934633 4.293415
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:28.381
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.57644554244458
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3104152 -0.108310E+03 0.165E-01 0.15 0.0 T
2 -108.2710548 0.393604E-01 0.772E-01 0.19 1.0 T
3 -108.3093786 -0.383238E-01 0.146E-01 0.15 1.0 T
4 -108.3038958 0.548276E-02 0.270E-01 0.17 1.0 T
5 -108.3107211 -0.682532E-02 0.533E-02 0.15 1.0 T
6 -108.3109828 -0.261669E-03 0.157E-02 0.15 1.0 T
7 -108.3109915 -0.866854E-05 0.117E-02 0.15 1.0 T
8 -108.3110011 -0.957796E-05 0.180E-03 0.15 6.6 T
9 -108.3110011 -0.791310E-07 0.601E-04 0.15 19.7 T
10 -108.3110012 -0.251143E-07 0.254E-04 0.15 46.8 T
*** convergence criteria satisfied after 10 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6524045 -17.7528
... ... ... ...
94 2.0000 -0.3829172 -10.4197
95 2.0000 -0.3795321 -10.3276
96 2.0000 -0.3712111 -10.1012
97 2.0000 -0.3645521 -9.9200
98 2.0000 -0.3607391 -9.8162
99 2.0000 -0.3347967 -9.1103
100 1.8905 -0.3060956 -8.3293 (HOMO)
101 0.1095 -0.3006820 -8.1820 (LUMO)
102 -0.2697190 -7.3394
103 -0.2434321 -6.6241
104 -0.2329564 -6.3391
105 -0.2277546 -6.1975
... ... ...
200 0.7563693 20.5819
-------------------------------------------------------------
HL-Gap 0.0054136 Eh 0.1473 eV
Fermi-level -0.3033888 Eh -8.2556 eV
SCC (total) 0 d, 0 h, 0 min, 0.169 sec
SCC setup ... 0 min, 0.001 sec ( 0.366%)
Dispersion ... 0 min, 0.002 sec ( 0.916%)
classical contributions ... 0 min, 0.000 sec ( 0.220%)
integral evaluation ... 0 min, 0.021 sec ( 12.216%)
iterations ... 0 min, 0.067 sec ( 39.775%)
molecular gradient ... 0 min, 0.078 sec ( 45.988%)
printout ... 0 min, 0.001 sec ( 0.511%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.403412165240 Eh ::
:: gradient norm 0.132629078876 Eh/a0 ::
:: HOMO-LUMO gap 0.147310395900 eV ::
::.................................................::
:: SCC energy -108.311001164938 Eh ::
:: -> isotropic ES 0.005997550188 Eh ::
:: -> anisotropic ES 0.012107366096 Eh ::
:: -> anisotropic XC 0.047888638752 Eh ::
:: -> dispersion -0.113617614469 Eh ::
:: repulsion energy 1.907167508640 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.403412165240 Eh |
| GRADIENT NORM 0.132629078876 Eh/α |
| HOMO-LUMO GAP 0.147310395900 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:28.579
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.198 sec
* cpu-time: 0 d, 0 h, 0 min, 0.197 sec
* ratio c/w: 0.998 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.169 sec
* cpu-time: 0 d, 0 h, 0 min, 0.169 sec
* ratio c/w: 0.997 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.403412165240
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.403412165 Eh
Current gradient norm .... 0.132629079 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 .... 0.022507848
Lowest eigenvalues of augmented Hessian:
-1.060950205 -0.018203875 0.004922426 0.007894439 0.009870503
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.321290462
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0472936740 RMS(Int)= 0.4744610470
Iter 1: RMS(Cart)= 0.0012865837 RMS(Int)= 0.0005140543
Iter 2: RMS(Cart)= 0.0000667569 RMS(Int)= 0.0000251088
Iter 3: RMS(Cart)= 0.0000045161 RMS(Int)= 0.0000022435
Iter 4: RMS(Cart)= 0.0000002969 RMS(Int)= 0.0000001450
Iter 5: RMS(Cart)= 0.0000000213 RMS(Int)= 0.0000000119
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0017390772 0.0000050000 NO
RMS gradient 0.0044437301 0.0001000000 NO
MAX gradient 0.0346198391 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0880300062 0.0040000000 NO
........................................................
Max(Bonds) 0.0119 Max(Angles) 1.86
Max(Dihed) 5.04 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) 1.3309 -0.003724 -0.0020 1.3289
2. B(C 2,C 1) 1.5032 0.000614 -0.0022 1.5010
3. B(C 3,C 2) 1.5187 -0.002637 -0.0020 1.5167
4. B(C 4,C 3) 1.5283 0.000511 -0.0031 1.5252
5. B(C 5,C 4) 1.5117 0.003450 -0.0017 1.5100
6. B(C 6,C 5) 1.4497 -0.007443 0.0119 1.4616
7. B(C 7,C 6) 1.4859 -0.006440 -0.0076 1.4783
8. B(C 8,C 7) 1.5360 -0.003208 -0.0025 1.5335
9. B(C 9,C 8) 1.5267 0.001530 -0.0006 1.5261
10. B(C 10,C 9) 1.5025 -0.006366 -0.0026 1.4999
11. B(C 11,C 10) 1.4110 0.019452 0.0042 1.4153
12. B(C 12,C 11) 1.5062 0.002606 0.0011 1.5073
13. B(C 13,C 12) 1.5262 -0.000465 0.0000 1.5262
14. B(C 14,C 13) 1.4994 -0.001260 -0.0007 1.4987
15. B(C 15,C 14) 1.3856 0.003748 0.0008 1.3864
16. B(C 16,C 15) 1.3781 -0.006704 -0.0013 1.3768
17. B(C 17,C 16) 1.3850 0.003162 0.0004 1.3854
18. B(C 18,C 17) 1.5015 -0.000952 -0.0003 1.5011
19. B(C 19,C 18) 1.5294 -0.001362 -0.0005 1.5289
20. B(C 20,C 19) 1.5022 -0.001067 -0.0001 1.5021
21. B(C 21,C 20) 1.3643 -0.002056 -0.0002 1.3642
22. B(C 22,C 21) 1.4059 -0.007053 -0.0019 1.4040
23. B(C 23,C 22) 1.3912 0.000283 -0.0006 1.3906
24. B(C 24,C 23) 1.3887 -0.006331 -0.0016 1.3871
25. B(C 25,C 24) 1.4126 -0.001297 -0.0012 1.4114
26. B(C 26,C 25) 1.3614 -0.003200 -0.0010 1.3604
27. B(C 27,C 26) 1.4057 0.000084 -0.0015 1.4043
28. B(C 27,C 0) 1.4531 -0.001907 -0.0017 1.4514
29. B(C 28,C 27) 1.3939 -0.001119 0.0037 1.3976
30. B(C 29,C 28) 1.3910 -0.007237 -0.0025 1.3884
31. B(C 29,C 24) 1.4263 -0.000532 0.0011 1.4274
32. B(C 30,C 29) 1.4294 0.002061 0.0030 1.4323
33. B(C 31,C 30) 1.4201 -0.000035 -0.0047 1.4153
34. B(C 32,C 31) 1.3957 -0.022099 0.0045 1.4002
35. B(C 32,C 5) 1.4223 0.004798 -0.0064 1.4159
36. B(C 33,C 32) 1.4991 -0.004232 0.0082 1.5073
37. B(C 33,C 28) 1.4998 -0.004462 0.0023 1.5021
38. B(C 33,C 2) 1.5346 -0.004262 -0.0030 1.5316
39. B(C 34,C 31) 1.4778 0.034620 0.0033 1.4811
40. B(C 35,C 34) 1.4211 -0.013241 0.0026 1.4237
41. B(C 35,C 10) 1.3852 -0.018665 0.0004 1.3856
42. B(C 35,C 6) 1.4341 0.007999 -0.0079 1.4262
43. B(C 36,C 34) 1.3944 -0.007272 -0.0015 1.3929
44. B(C 37,C 36) 1.4326 0.012403 0.0036 1.4362
45. B(C 37,C 11) 1.3873 -0.017184 -0.0033 1.3841
46. B(C 38,C 37) 1.4530 0.008460 0.0024 1.4553
47. B(C 38,C 14) 1.3962 -0.005179 -0.0009 1.3953
48. B(C 39,C 38) 1.4119 -0.004834 -0.0009 1.4109
49. B(C 39,C 17) 1.3979 -0.003669 -0.0006 1.3972
50. B(C 40,C 39) 1.4464 0.009397 0.0009 1.4473
51. B(C 40,C 20) 1.4119 -0.002553 -0.0023 1.4096
52. B(C 41,C 40) 1.4030 -0.000415 0.0020 1.4050
53. B(C 41,C 36) 1.4357 0.005441 0.0008 1.4365
54. B(C 42,C 41) 1.4189 0.004281 -0.0016 1.4173
55. B(C 42,C 30) 1.4118 0.000280 0.0030 1.4148
56. B(C 42,C 22) 1.4245 0.000221 0.0001 1.4246
57. B(H 43,C 0) 1.0807 -0.000321 0.0002 1.0809
58. B(H 44,C 1) 1.0791 -0.000436 -0.0001 1.0790
59. B(H 45,C 2) 1.1035 0.000357 0.0005 1.1040
60. B(H 46,C 3) 1.0911 -0.002147 -0.0001 1.0909
61. B(H 47,C 3) 1.0940 0.001085 0.0003 1.0944
62. B(H 48,C 4) 1.1001 0.006867 0.0003 1.1004
63. B(H 49,C 4) 1.0900 -0.002448 0.0003 1.0903
64. B(H 50,C 7) 1.0903 -0.002366 0.0002 1.0905
65. B(H 51,C 7) 1.0967 0.005556 0.0003 1.0970
66. B(H 52,C 8) 1.0905 -0.002552 -0.0001 1.0903
67. B(H 53,C 8) 1.0948 0.001207 0.0003 1.0951
68. B(H 54,C 9) 1.0982 -0.000774 0.0002 1.0984
69. B(H 55,C 9) 1.0891 -0.000828 -0.0008 1.0883
70. B(H 56,C 12) 1.0964 -0.000057 -0.0002 1.0962
71. B(H 57,C 12) 1.0887 -0.001294 -0.0004 1.0884
72. B(H 58,C 13) 1.0964 0.000327 0.0002 1.0966
73. B(H 59,C 13) 1.0929 -0.000413 -0.0002 1.0927
74. B(H 60,C 15) 1.0806 -0.000314 -0.0001 1.0804
75. B(H 61,C 16) 1.0808 -0.000161 -0.0000 1.0808
76. B(H 62,C 18) 1.0946 -0.000085 -0.0001 1.0945
77. B(H 63,C 18) 1.0940 0.000018 0.0001 1.0941
78. B(H 64,C 19) 1.0932 -0.000078 0.0000 1.0932
79. B(H 65,C 19) 1.0950 0.000139 -0.0001 1.0950
80. B(H 66,C 21) 1.0813 -0.000400 -0.0001 1.0812
81. B(H 67,C 23) 1.0804 -0.000319 -0.0002 1.0802
82. B(H 68,C 25) 1.0807 -0.000056 -0.0000 1.0807
83. B(H 69,C 26) 1.0812 -0.000104 0.0001 1.0813
84. B(H 70,C 33) 1.1031 0.001921 0.0004 1.1035
85. A(C 1,C 0,C 27) 120.20 -0.000326 0.11 120.31
86. A(C 27,C 0,H 43) 118.14 0.000334 -0.05 118.08
87. A(C 1,C 0,H 43) 121.39 -0.000241 -0.04 121.35
88. A(C 0,C 1,C 2) 119.01 0.001519 -0.08 118.93
89. A(C 0,C 1,H 44) 122.19 -0.001004 0.10 122.29
90. A(C 2,C 1,H 44) 118.59 -0.000714 0.02 118.61
91. A(C 33,C 2,H 45) 106.49 0.002432 -0.72 105.78
92. A(C 3,C 2,C 33) 111.36 0.000572 0.30 111.66
93. A(C 1,C 2,H 45) 107.90 0.000258 0.19 108.08
94. A(C 1,C 2,C 33) 105.79 -0.004011 0.34 106.13
95. A(C 1,C 2,C 3) 117.21 0.005851 -0.13 117.08
96. A(C 3,C 2,H 45) 107.57 -0.005160 -0.07 107.50
97. A(C 2,C 3,C 4) 108.33 0.003437 -0.08 108.24
98. A(C 4,C 3,H 46) 111.35 -0.004421 0.37 111.71
99. A(C 2,C 3,H 47) 109.59 -0.000355 0.04 109.63
100. A(C 4,C 3,H 47) 108.64 0.001345 -0.30 108.34
101. A(C 2,C 3,H 46) 110.47 -0.001064 -0.09 110.38
102. A(H 46,C 3,H 47) 108.45 0.001107 0.06 108.51
103. A(C 3,C 4,H 48) 109.58 -0.001374 0.41 109.98
104. A(C 3,C 4,H 49) 111.38 0.002376 -0.14 111.24
105. A(C 5,C 4,H 48) 113.29 0.011781 0.80 114.10
106. A(C 3,C 4,C 5) 104.42 -0.008478 -0.40 104.02
107. A(H 48,C 4,H 49) 109.69 -0.000440 0.36 110.05
108. A(C 5,C 4,H 49) 108.40 -0.004023 -1.07 107.33
109. A(C 4,C 5,C 6) 124.54 -0.001847 -0.80 123.73
110. A(C 4,C 5,C 32) 113.64 -0.006021 1.86 115.50
111. A(C 6,C 5,C 32) 113.36 0.006728 -0.24 113.13
112. A(C 7,C 6,C 35) 112.55 -0.003811 1.50 114.05
113. A(C 5,C 6,C 35) 115.58 0.007951 0.63 116.21
114. A(C 5,C 6,C 7) 126.65 -0.005260 -0.86 125.79
115. A(C 6,C 7,H 51) 115.96 0.010459 0.59 116.55
116. A(C 8,C 7,H 50) 109.26 0.002360 -0.70 108.56
117. A(C 6,C 7,H 50) 110.49 -0.001244 -0.53 109.96
118. A(C 6,C 7,C 8) 99.08 -0.012218 0.04 99.13
119. A(H 50,C 7,H 51) 109.10 -0.002184 -0.02 109.08
120. A(C 8,C 7,H 51) 112.53 0.002117 0.55 113.07
121. A(C 7,C 8,C 9) 111.71 0.004959 0.34 112.06
122. A(C 9,C 8,H 52) 109.19 -0.001030 -0.14 109.05
123. A(C 7,C 8,H 52) 111.28 -0.005100 -0.37 110.91
124. A(C 9,C 8,H 53) 109.48 -0.000875 0.04 109.52
125. A(H 52,C 8,H 53) 107.90 0.001276 0.12 108.02
126. A(C 7,C 8,H 53) 107.18 0.000733 0.01 107.18
127. A(C 8,C 9,H 55) 110.39 0.004174 0.17 110.55
128. A(C 10,C 9,H 55) 114.89 -0.000959 0.14 115.04
129. A(C 8,C 9,C 10) 113.07 -0.000159 -0.10 112.96
130. A(C 10,C 9,H 54) 103.62 0.000994 -0.04 103.58
131. A(C 8,C 9,H 54) 106.45 -0.005337 -0.44 106.01
132. A(H 54,C 9,H 55) 107.70 0.000590 0.24 107.94
133. A(C 11,C 10,C 35) 118.89 0.001123 0.23 119.12
134. A(C 9,C 10,C 35) 116.86 -0.008713 -0.00 116.86
135. A(C 9,C 10,C 11) 123.13 0.007242 0.19 123.32
136. A(C 10,C 11,C 37) 119.86 -0.006721 0.11 119.97
137. A(C 12,C 11,C 37) 120.98 0.000087 -0.08 120.90
138. A(C 10,C 11,C 12) 118.71 0.006614 -0.18 118.53
139. A(H 56,C 12,H 57) 107.29 0.000574 0.19 107.47
140. A(C 13,C 12,H 57) 108.55 -0.001041 -0.17 108.37
141. A(C 11,C 12,C 13) 115.90 0.000643 0.09 115.99
142. A(C 11,C 12,H 57) 110.28 0.000853 0.13 110.41
143. A(C 13,C 12,H 56) 108.66 -0.000569 -0.12 108.54
144. A(C 11,C 12,H 56) 105.81 -0.000441 -0.10 105.71
145. A(C 12,C 13,C 14) 115.18 -0.000747 0.09 115.27
146. A(H 58,C 13,H 59) 106.45 -0.000118 -0.03 106.43
147. A(C 12,C 13,H 59) 108.66 0.000048 -0.09 108.57
148. A(C 14,C 13,H 59) 108.67 0.000420 0.14 108.81
149. A(C 14,C 13,H 58) 107.33 -0.000100 -0.16 107.18
150. A(C 12,C 13,H 58) 110.19 0.000537 0.04 110.22
151. A(C 13,C 14,C 15) 117.52 0.000065 -0.06 117.45
152. A(C 15,C 14,C 38) 119.91 0.000854 0.04 119.94
153. A(C 13,C 14,C 38) 122.53 -0.000912 0.03 122.56
154. A(C 14,C 15,C 16) 120.64 -0.001250 -0.03 120.62
155. A(C 16,C 15,H 60) 119.98 0.000438 0.04 120.03
156. A(C 14,C 15,H 60) 119.37 0.000811 -0.02 119.35
157. A(C 15,C 16,H 61) 120.00 0.000477 0.06 120.06
158. A(C 17,C 16,H 61) 119.35 0.000435 -0.04 119.31
159. A(C 15,C 16,C 17) 120.64 -0.000911 -0.02 120.62
160. A(C 18,C 17,C 39) 123.44 0.000912 0.09 123.53
161. A(C 16,C 17,C 39) 119.58 0.000794 0.00 119.58
162. A(C 16,C 17,C 18) 116.98 -0.001708 -0.09 116.89
163. A(C 19,C 18,H 62) 109.28 -0.000019 0.09 109.37
164. A(C 19,C 18,H 63) 109.68 -0.000249 -0.06 109.62
165. A(H 62,C 18,H 63) 106.26 0.000075 -0.00 106.25
166. A(C 17,C 18,H 63) 107.83 -0.000138 -0.06 107.77
167. A(C 17,C 18,H 62) 107.13 -0.000103 0.08 107.21
168. A(C 17,C 18,C 19) 116.19 0.000413 -0.04 116.15
169. A(C 20,C 19,H 65) 107.09 -0.000003 0.10 107.20
170. A(C 20,C 19,H 64) 107.95 -0.000094 -0.04 107.91
171. A(C 18,C 19,C 20) 116.11 0.000258 -0.07 116.04
172. A(C 18,C 19,H 64) 109.55 -0.000283 -0.06 109.48
173. A(H 64,C 19,H 65) 106.27 -0.000009 -0.03 106.24
174. A(C 18,C 19,H 65) 109.41 0.000115 0.10 109.52
175. A(C 19,C 20,C 21) 117.23 -0.003373 -0.19 117.04
176. A(C 21,C 20,C 40) 120.04 0.002041 -0.01 120.03
177. A(C 19,C 20,C 40) 122.70 0.001334 0.20 122.89
178. A(C 20,C 21,C 22) 122.24 0.000486 -0.05 122.19
179. A(C 22,C 21,H 66) 118.06 -0.000353 0.06 118.13
180. A(C 20,C 21,H 66) 119.66 -0.000146 -0.01 119.65
181. A(C 21,C 22,C 23) 120.55 -0.003590 -0.27 120.28
182. A(C 23,C 22,C 42) 120.87 0.003371 0.15 121.02
183. A(C 21,C 22,C 42) 118.50 0.000189 0.12 118.63
184. A(C 22,C 23,C 24) 121.02 -0.000296 -0.14 120.88
185. A(C 24,C 23,H 67) 119.59 0.000113 0.06 119.65
186. A(C 22,C 23,H 67) 119.19 0.000100 0.01 119.20
187. A(C 23,C 24,C 29) 119.11 -0.000759 0.15 119.27
188. A(C 23,C 24,C 25) 121.74 0.000000 -0.31 121.43
189. A(C 25,C 24,C 29) 119.01 0.000710 0.15 119.16
190. A(C 24,C 25,C 26) 121.00 -0.000569 -0.11 120.89
191. A(C 26,C 25,H 68) 120.52 0.000117 0.05 120.57
192. A(C 24,C 25,H 68) 118.34 0.000387 0.06 118.40
193. A(C 25,C 26,C 27) 120.30 -0.000446 0.01 120.32
194. A(C 27,C 26,H 69) 119.37 0.000928 0.09 119.46
195. A(C 25,C 26,H 69) 120.31 -0.000489 -0.09 120.21
196. A(C 26,C 27,C 28) 118.92 -0.000804 0.08 119.00
197. A(C 0,C 27,C 28) 117.73 -0.003870 0.07 117.80
198. A(C 0,C 27,C 26) 122.90 0.004535 -0.13 122.77
199. A(C 29,C 28,C 33) 121.67 -0.004239 0.19 121.86
200. A(C 27,C 28,C 33) 116.18 0.002332 -0.08 116.10
201. A(C 27,C 28,C 29) 121.63 0.001655 -0.17 121.46
202. A(C 28,C 29,C 30) 120.90 -0.001367 -0.00 120.90
203. A(C 24,C 29,C 30) 120.45 0.002035 -0.02 120.43
204. A(C 24,C 29,C 28) 118.19 -0.000838 -0.02 118.17
205. A(C 31,C 30,C 42) 119.96 -0.001948 -0.06 119.90
206. A(C 29,C 30,C 42) 119.04 -0.001003 -0.25 118.79
207. A(C 29,C 30,C 31) 120.67 0.003020 0.23 120.91
208. A(C 32,C 31,C 34) 122.16 0.007539 -0.12 122.04
209. A(C 30,C 31,C 34) 118.34 -0.001361 0.07 118.41
210. A(C 30,C 31,C 32) 119.25 -0.006103 -0.04 119.21
211. A(C 31,C 32,C 33) 122.92 0.006813 0.00 122.92
212. A(C 5,C 32,C 33) 118.25 0.007401 -0.68 117.57
213. A(C 5,C 32,C 31) 110.06 -0.017349 0.05 110.11
214. A(C 28,C 33,C 32) 113.37 0.001133 -0.23 113.13
215. A(C 2,C 33,C 32) 111.95 -0.004355 0.02 111.97
216. A(C 2,C 33,C 28) 105.09 -0.001774 0.02 105.11
217. A(C 32,C 33,H 70) 108.97 -0.000551 -0.21 108.76
218. A(C 28,C 33,H 70) 109.16 0.002051 -0.20 108.96
219. A(C 2,C 33,H 70) 108.12 0.003772 0.64 108.76
220. A(C 35,C 34,C 36) 117.94 -0.004308 -0.02 117.92
221. A(C 31,C 34,C 36) 120.53 -0.002103 -0.07 120.46
222. A(C 31,C 34,C 35) 121.07 0.006499 0.13 121.20
223. A(C 10,C 35,C 34) 121.10 0.007193 -0.02 121.08
224. A(C 6,C 35,C 34) 111.26 -0.020095 -0.18 111.07
225. A(C 6,C 35,C 10) 123.47 0.011147 0.42 123.89
226. A(C 37,C 36,C 41) 120.09 -0.001551 -0.08 120.00
227. A(C 34,C 36,C 41) 119.88 -0.001361 -0.04 119.85
228. A(C 34,C 36,C 37) 120.03 0.002899 0.11 120.14
229. A(C 36,C 37,C 38) 118.95 -0.000313 -0.06 118.90
230. A(C 11,C 37,C 38) 120.74 0.001290 0.08 120.83
231. A(C 11,C 37,C 36) 119.76 -0.001084 -0.07 119.70
232. A(C 37,C 38,C 39) 120.09 -0.000501 0.06 120.15
233. A(C 14,C 38,C 39) 119.27 0.000656 -0.03 119.23
234. A(C 14,C 38,C 37) 120.45 -0.000200 -0.04 120.41
235. A(C 38,C 39,C 40) 120.01 0.001010 0.04 120.05
236. A(C 17,C 39,C 40) 119.96 -0.000853 -0.09 119.86
237. A(C 17,C 39,C 38) 119.80 -0.000163 0.04 119.84
238. A(C 39,C 40,C 41) 120.09 0.002499 -0.02 120.07
239. A(C 20,C 40,C 41) 119.60 -0.000381 0.06 119.66
240. A(C 20,C 40,C 39) 120.19 -0.002124 -0.05 120.14
241. A(C 40,C 41,C 42) 120.26 -0.002605 -0.08 120.18
242. A(C 36,C 41,C 42) 119.37 0.003706 -0.00 119.37
243. A(C 36,C 41,C 40) 120.32 -0.001132 0.06 120.38
244. A(C 30,C 42,C 41) 121.60 0.003097 0.03 121.63
245. A(C 22,C 42,C 41) 119.24 0.000232 -0.06 119.18
246. A(C 22,C 42,C 30) 119.16 -0.003333 0.02 119.18
247. D(C 2,C 1,C 0,C 27) 2.65 0.000657 -0.31 2.34
248. D(H 44,C 1,C 0,C 27) -172.05 0.003243 -0.38 -172.44
249. D(H 44,C 1,C 0,H 43) 1.78 0.000680 -0.30 1.48
250. D(C 2,C 1,C 0,H 43) 176.49 -0.001905 -0.22 176.27
251. D(C 3,C 2,C 1,H 44) -19.58 0.001908 0.89 -18.69
252. D(C 33,C 2,C 1,C 0) 40.70 0.002856 0.18 40.89
253. D(C 33,C 2,C 1,H 44) -144.40 0.000343 0.28 -144.12
254. D(H 45,C 2,C 1,H 44) 101.94 -0.000643 0.86 102.79
255. D(H 45,C 2,C 1,C 0) -72.96 0.001870 0.76 -72.20
256. D(C 3,C 2,C 1,C 0) 165.52 0.004421 0.80 166.32
257. D(H 46,C 3,C 2,C 33) 176.63 -0.001216 -1.31 175.32
258. D(C 4,C 3,C 2,C 33) -61.17 -0.005122 -0.96 -62.13
259. D(C 4,C 3,C 2,C 1) 176.86 -0.004691 -1.61 175.25
260. D(H 47,C 3,C 2,C 33) 57.20 -0.001700 -1.35 55.85
261. D(H 46,C 3,C 2,C 1) 54.65 -0.000785 -1.96 52.70
262. D(H 47,C 3,C 2,H 45) 173.54 -0.001518 -2.09 171.45
263. D(C 4,C 3,C 2,H 45) 55.17 -0.004939 -1.70 53.47
264. D(H 47,C 3,C 2,C 1) -64.78 -0.001269 -2.00 -66.77
265. D(H 46,C 3,C 2,H 45) -67.03 -0.001034 -2.05 -69.08
266. D(H 48,C 4,C 3,C 2) -54.12 -0.000225 -1.37 -55.49
267. D(C 5,C 4,C 3,C 2) 67.53 0.008104 -0.53 67.00
268. D(H 48,C 4,C 3,H 47) -173.09 -0.002515 -1.21 -174.30
269. D(H 49,C 4,C 3,C 2) -175.68 -0.000303 -2.02 -177.70
270. D(H 49,C 4,C 3,H 46) -54.01 -0.002134 -1.97 -55.99
271. D(H 49,C 4,C 3,H 47) 65.35 -0.002593 -1.86 63.49
272. D(C 5,C 4,C 3,H 46) -170.80 0.006273 -0.48 -171.28
273. D(C 5,C 4,C 3,H 47) -51.44 0.005814 -0.37 -51.81
274. D(H 48,C 4,C 3,H 46) 67.54 -0.002056 -1.32 66.22
275. D(C 6,C 5,C 4,H 48) -87.49 -0.003584 -0.11 -87.60
276. D(C 6,C 5,C 4,H 49) 34.51 0.000768 0.16 34.66
277. D(C 6,C 5,C 4,C 3) 153.34 -0.002821 -0.70 152.65
278. D(C 32,C 5,C 4,H 48) 58.28 -0.003581 1.40 59.68
279. D(C 32,C 5,C 4,H 49) -179.72 0.000772 1.66 -178.06
280. D(C 32,C 5,C 4,C 3) -60.89 -0.002818 0.81 -60.08
281. D(C 35,C 6,C 5,C 4) 83.23 -0.023065 2.21 85.44
282. D(C 35,C 6,C 5,C 32) -62.62 -0.019309 0.12 -62.50
283. D(C 7,C 6,C 5,C 4) -124.39 -0.026431 5.04 -119.34
284. D(C 7,C 6,C 5,C 32) 89.77 -0.022675 2.95 92.72
285. D(H 51,C 7,C 6,C 35) 56.31 -0.001525 2.94 59.25
286. D(H 50,C 7,C 6,C 5) 28.01 0.003258 0.30 28.30
287. D(C 8,C 7,C 6,C 35) -64.31 -0.000973 2.02 -62.29
288. D(C 8,C 7,C 6,C 5) 142.61 -0.000442 -0.62 141.99
289. D(H 51,C 7,C 6,C 5) -96.77 -0.000994 0.30 -96.47
290. D(H 50,C 7,C 6,C 35) -178.91 0.002727 2.93 -175.98
291. D(H 53,C 8,C 7,H 51) -173.22 -0.002221 -1.36 -174.58
292. D(H 53,C 8,C 7,H 50) 65.44 -0.002499 -1.18 64.26
293. D(H 52,C 8,C 7,H 51) 69.03 -0.001377 -1.31 67.72
294. D(H 52,C 8,C 7,C 6) -167.86 0.004584 -0.38 -168.24
295. D(H 52,C 8,C 7,H 50) -52.31 -0.001655 -1.13 -53.44
296. D(C 9,C 8,C 7,H 51) -53.30 0.000078 -1.10 -54.40
297. D(H 53,C 8,C 7,C 6) -50.11 0.003740 -0.43 -50.54
298. D(C 9,C 8,C 7,H 50) -174.64 -0.000200 -0.92 -175.55
299. D(C 9,C 8,C 7,C 6) 69.81 0.006040 -0.17 69.64
300. D(H 55,C 9,C 8,H 53) -55.80 -0.002446 -1.81 -57.61
301. D(H 55,C 9,C 8,C 7) -174.35 -0.005862 -2.05 -176.41
302. D(H 55,C 9,C 8,H 52) 62.13 -0.002014 -1.73 60.40
303. D(H 54,C 9,C 8,H 52) -54.49 -0.001861 -1.86 -56.35
304. D(H 54,C 9,C 8,H 53) -172.42 -0.002293 -1.95 -174.36
305. D(C 10,C 9,C 8,H 53) 74.47 -0.000259 -1.55 72.92
306. D(H 54,C 9,C 8,C 7) 69.03 -0.005710 -2.19 66.84
307. D(C 10,C 9,C 8,H 52) -167.61 0.000173 -1.47 -169.08
308. D(C 10,C 9,C 8,C 7) -44.09 -0.003676 -1.79 -45.88
309. D(C 11,C 10,C 9,C 8) 176.53 -0.008014 1.82 178.35
310. D(C 11,C 10,C 9,H 54) 61.70 -0.002211 2.45 64.15
311. D(C 35,C 10,C 9,H 55) 136.74 -0.001214 1.56 138.30
312. D(C 35,C 10,C 9,C 8) 8.78 -0.006147 1.29 10.07
313. D(C 11,C 10,C 9,H 55) -55.52 -0.003081 2.09 -53.42
314. D(C 35,C 10,C 9,H 54) -106.05 -0.000344 1.92 -104.13
315. D(C 37,C 11,C 10,C 35) 8.89 0.001509 -1.91 6.98
316. D(C 37,C 11,C 10,C 9) -158.62 0.004527 -2.33 -160.96
317. D(C 12,C 11,C 10,C 35) -163.56 0.001667 0.08 -163.48
318. D(C 12,C 11,C 10,C 9) 28.93 0.004685 -0.34 28.59
319. D(H 57,C 12,C 11,C 37) 147.23 -0.000154 -0.19 147.04
320. D(H 57,C 12,C 11,C 10) -40.42 -0.000838 -2.12 -42.54
321. D(H 56,C 12,C 11,C 37) -97.06 0.000699 0.04 -97.02
322. D(H 56,C 12,C 11,C 10) 75.30 0.000015 -1.90 73.40
323. D(C 13,C 12,C 11,C 37) 23.42 0.000049 -0.13 23.29
324. D(C 13,C 12,C 11,C 10) -164.22 -0.000635 -2.07 -166.29
325. D(H 59,C 13,C 12,H 56) -25.43 0.000170 0.43 -25.00
326. D(H 58,C 13,C 12,H 57) -25.34 -0.000208 0.55 -24.79
327. D(H 58,C 13,C 12,H 56) -141.71 -0.000015 0.49 -141.22
328. D(H 58,C 13,C 12,C 11) 99.36 0.000555 0.65 100.01
329. D(H 59,C 13,C 12,C 11) -144.36 0.000741 0.59 -143.78
330. D(C 14,C 13,C 12,H 57) -146.91 0.000044 0.66 -146.25
331. D(C 14,C 13,C 12,H 56) 96.72 0.000237 0.60 97.32
332. D(H 59,C 13,C 12,H 57) 90.94 -0.000023 0.49 91.42
333. D(C 14,C 13,C 12,C 11) -22.22 0.000807 0.76 -21.45
334. D(C 38,C 14,C 13,H 58) -112.02 -0.001162 -1.08 -113.10
335. D(C 38,C 14,C 13,H 59) 133.23 -0.001183 -1.05 132.19
336. D(C 15,C 14,C 13,H 58) 65.44 -0.000959 -0.86 64.57
337. D(C 15,C 14,C 13,H 59) -49.31 -0.000980 -0.82 -50.14
338. D(C 38,C 14,C 13,C 12) 11.09 -0.001049 -1.10 9.99
339. D(C 15,C 14,C 13,C 12) -171.46 -0.000846 -0.88 -172.33
340. D(H 60,C 15,C 14,C 38) 178.83 0.000075 -0.05 178.78
341. D(H 60,C 15,C 14,C 13) 1.30 -0.000076 -0.27 1.04
342. D(C 16,C 15,C 14,C 38) -1.87 -0.000052 -0.20 -2.07
343. D(C 16,C 15,C 14,C 13) -179.39 -0.000203 -0.42 -179.81
344. D(H 61,C 16,C 15,C 14) -178.48 0.000101 -0.03 -178.50
345. D(C 17,C 16,C 15,H 60) -178.33 -0.000015 -0.08 -178.41
346. D(C 17,C 16,C 15,C 14) 2.37 0.000110 0.07 2.45
347. D(H 61,C 16,C 15,H 60) 0.82 -0.000024 -0.18 0.64
348. D(C 39,C 17,C 16,H 61) -178.70 -0.000042 0.20 -178.50
349. D(C 39,C 17,C 16,C 15) 0.45 -0.000051 0.10 0.56
350. D(C 18,C 17,C 16,H 61) 2.11 0.000140 0.18 2.30
351. D(C 18,C 17,C 16,C 15) -178.73 0.000131 0.08 -178.65
352. D(H 63,C 18,C 17,C 39) 130.09 0.000319 0.47 130.55
353. D(H 62,C 18,C 17,C 39) -115.90 0.000289 0.47 -115.43
354. D(H 62,C 18,C 17,C 16) 63.25 0.000097 0.49 63.74
355. D(H 63,C 18,C 17,C 16) -50.76 0.000127 0.49 -50.27
356. D(C 19,C 18,C 17,C 39) 6.56 0.000464 0.63 7.18
357. D(C 19,C 18,C 17,C 16) -174.29 0.000273 0.65 -173.64
358. D(H 65,C 19,C 18,H 63) 120.21 -0.000225 -0.70 119.51
359. D(H 65,C 19,C 18,C 17) -117.23 -0.000306 -0.86 -118.09
360. D(H 64,C 19,C 18,H 63) 4.09 -0.000120 -0.69 3.40
361. D(H 64,C 19,C 18,H 62) -112.02 -0.000059 -0.70 -112.73
362. D(H 64,C 19,C 18,C 17) 126.65 -0.000201 -0.85 125.80
363. D(C 20,C 19,C 18,H 63) -118.47 0.000045 -0.53 -119.01
364. D(H 65,C 19,C 18,H 62) 4.10 -0.000164 -0.71 3.38
365. D(C 20,C 19,C 18,H 62) 125.41 0.000106 -0.55 124.87
366. D(C 20,C 19,C 18,C 17) 4.09 -0.000036 -0.69 3.40
367. D(C 40,C 20,C 19,H 65) 110.71 0.000109 0.68 111.39
368. D(C 40,C 20,C 19,H 64) -135.24 0.000052 0.68 -134.56
369. D(C 40,C 20,C 19,C 18) -11.84 -0.000213 0.52 -11.32
370. D(C 21,C 20,C 19,H 65) -67.12 0.000001 0.47 -66.64
371. D(C 21,C 20,C 19,H 64) 46.94 -0.000056 0.48 47.41
372. D(C 21,C 20,C 19,C 18) 170.34 -0.000321 0.31 170.64
373. D(C 22,C 21,C 20,C 19) 174.22 -0.000503 0.12 174.34
374. D(H 66,C 21,C 20,C 40) 178.64 -0.000213 -0.25 178.39
375. D(H 66,C 21,C 20,C 19) -3.48 -0.000120 -0.04 -3.52
376. D(C 22,C 21,C 20,C 40) -3.66 -0.000596 -0.10 -3.76
377. D(C 42,C 22,C 21,H 66) 179.21 0.000052 0.39 179.60
378. D(C 42,C 22,C 21,C 20) 1.48 0.000425 0.24 1.72
379. D(C 23,C 22,C 21,H 66) 2.42 0.000526 0.33 2.76
380. D(C 23,C 22,C 21,C 20) -175.31 0.000899 0.18 -175.13
381. D(H 67,C 23,C 22,C 42) -178.93 0.000872 -0.29 -179.22
382. D(H 67,C 23,C 22,C 21) -2.22 0.000277 -0.24 -2.45
383. D(C 24,C 23,C 22,C 42) -4.09 -0.000183 -0.16 -4.25
384. D(C 24,C 23,C 22,C 21) 172.61 -0.000778 -0.10 172.51
385. D(C 29,C 24,C 23,H 67) 179.83 -0.000654 0.34 180.17
386. D(C 29,C 24,C 23,C 22) 5.02 0.000407 0.22 5.24
387. D(C 25,C 24,C 23,H 67) 4.13 0.000078 0.42 4.55
388. D(C 25,C 24,C 23,C 22) -170.68 0.001138 0.31 -170.37
389. D(H 68,C 25,C 24,C 29) 176.28 -0.000119 -0.25 176.02
390. D(H 68,C 25,C 24,C 23) -8.02 -0.000911 -0.33 -8.35
391. D(C 26,C 25,C 24,C 29) -7.97 -0.001104 -0.24 -8.21
392. D(C 26,C 25,C 24,C 23) 167.74 -0.001895 -0.32 167.42
393. D(H 69,C 26,C 25,H 68) 1.17 0.000157 0.29 1.46
394. D(H 69,C 26,C 25,C 24) -174.49 0.001152 0.29 -174.20
395. D(C 27,C 26,C 25,H 68) 179.82 -0.000200 0.32 180.14
396. D(C 27,C 26,C 25,C 24) 4.16 0.000795 0.32 4.48
397. D(C 28,C 27,C 26,H 69) -176.50 -0.000044 -0.15 -176.65
398. D(C 28,C 27,C 26,C 25) 4.84 0.000328 -0.18 4.66
399. D(C 0,C 27,C 26,H 69) 11.40 0.001486 -0.30 11.10
400. D(C 0,C 27,C 26,C 25) -167.27 0.001858 -0.33 -167.60
401. D(C 28,C 27,C 0,H 43) 165.42 0.000369 0.18 165.60
402. D(C 28,C 27,C 0,C 1) -20.55 -0.002144 0.27 -20.28
403. D(C 26,C 27,C 0,H 43) -22.39 -0.000925 0.34 -22.05
404. D(C 26,C 27,C 0,C 1) 151.64 -0.003439 0.43 152.08
405. D(C 33,C 28,C 27,C 26) 177.93 0.000594 0.04 177.97
406. D(C 33,C 28,C 27,C 0) -9.56 -0.000203 0.15 -9.41
407. D(C 29,C 28,C 27,C 26) -10.19 -0.001724 -0.08 -10.27
408. D(C 29,C 28,C 27,C 0) 162.32 -0.002521 0.02 162.35
409. D(C 30,C 29,C 28,C 33) 5.47 0.000877 0.16 5.63
410. D(C 30,C 29,C 28,C 27) -165.96 0.002757 0.30 -165.66
411. D(C 24,C 29,C 28,C 33) 177.74 -0.000392 0.03 177.77
412. D(C 24,C 29,C 28,C 27) 6.31 0.001489 0.17 6.48
413. D(C 30,C 29,C 24,C 25) 175.02 -0.001541 -0.19 174.83
414. D(C 30,C 29,C 24,C 23) -0.80 -0.000802 -0.06 -0.86
415. D(C 28,C 29,C 24,C 25) 2.71 -0.000006 -0.03 2.68
416. D(C 28,C 29,C 24,C 23) -173.10 0.000733 0.10 -173.00
417. D(C 42,C 30,C 29,C 28) 167.77 -0.000821 -0.35 167.42
418. D(C 42,C 30,C 29,C 24) -4.33 0.000705 -0.21 -4.54
419. D(C 31,C 30,C 29,C 28) -5.72 -0.001381 -0.11 -5.83
420. D(C 31,C 30,C 29,C 24) -177.82 0.000145 0.03 -177.79
421. D(C 34,C 31,C 30,C 42) -1.79 -0.000242 -0.49 -2.28
422. D(C 34,C 31,C 30,C 29) 171.63 0.000388 -0.84 170.80
423. D(C 32,C 31,C 30,C 42) -176.21 -0.001534 0.65 -175.56
424. D(C 32,C 31,C 30,C 29) -2.78 -0.000904 0.31 -2.48
425. D(C 33,C 32,C 31,C 34) -162.58 0.003135 0.54 -162.04
426. D(C 33,C 32,C 31,C 30) 11.62 0.003923 -0.64 10.98
427. D(C 5,C 32,C 31,C 34) -15.78 -0.000676 -0.60 -16.37
428. D(C 5,C 32,C 31,C 30) 158.42 0.000111 -1.78 156.64
429. D(C 33,C 32,C 5,C 6) -162.75 0.002041 -0.79 -163.54
430. D(C 33,C 32,C 5,C 4) 47.57 0.004481 -1.66 45.91
431. D(C 31,C 32,C 5,C 6) 48.70 0.005338 0.14 48.84
432. D(C 31,C 32,C 5,C 4) -100.98 0.007778 -0.73 -101.71
433. D(H 70,C 33,C 32,C 5) 82.66 0.003951 2.23 84.90
434. D(C 28,C 33,C 32,C 31) -11.29 -0.004666 0.67 -10.62
435. D(C 28,C 33,C 32,C 5) -155.57 0.006941 1.68 -153.89
436. D(C 2,C 33,C 32,C 5) -36.88 0.002331 1.57 -35.31
437. D(H 70,C 33,C 28,C 29) 124.27 0.002220 -0.97 123.30
438. D(H 70,C 33,C 28,C 27) -63.86 0.000420 -1.18 -65.04
439. D(C 32,C 33,C 28,C 29) 2.60 0.000681 -0.40 2.20
440. D(C 32,C 33,C 28,C 27) 174.47 -0.001120 -0.62 173.85
441. D(C 2,C 33,C 28,C 29) -119.97 0.006628 -0.30 -120.27
442. D(C 2,C 33,C 28,C 27) 51.91 0.004828 -0.52 51.38
443. D(H 70,C 33,C 2,H 45) 166.11 -0.000667 0.38 166.49
444. D(H 70,C 33,C 2,C 3) -76.90 -0.005111 0.05 -76.85
445. D(H 70,C 33,C 2,C 1) 51.48 -0.000220 0.30 51.78
446. D(C 32,C 33,C 2,H 45) -73.85 -0.001541 0.54 -73.30
447. D(C 32,C 33,C 2,C 3) 43.15 -0.005985 0.21 43.35
448. D(C 2,C 33,C 32,C 31) 107.39 -0.009276 0.56 107.95
449. D(C 32,C 33,C 2,C 1) 171.52 -0.001094 0.47 171.99
450. D(C 28,C 33,C 2,H 45) 49.63 -0.003891 0.30 49.93
451. D(C 28,C 33,C 2,C 3) 166.62 -0.008335 -0.03 166.59
452. D(H 70,C 33,C 32,C 31) -133.06 -0.007656 1.23 -131.84
453. D(C 28,C 33,C 2,C 1) -65.00 -0.003444 0.22 -64.78
454. D(C 36,C 34,C 31,C 32) 179.91 0.000300 -0.28 179.63
455. D(C 36,C 34,C 31,C 30) 5.67 -0.000211 0.89 6.56
456. D(C 35,C 34,C 31,C 32) -7.98 0.000724 -0.20 -8.18
457. D(C 35,C 34,C 31,C 30) 177.77 0.000213 0.97 178.74
458. D(C 10,C 35,C 34,C 31) -159.68 0.001997 0.34 -159.33
459. D(C 6,C 35,C 34,C 36) 170.41 0.000193 0.87 171.28
460. D(C 6,C 35,C 34,C 31) -1.89 -0.000362 0.75 -1.15
461. D(C 34,C 35,C 10,C 11) -17.79 -0.004559 0.56 -17.23
462. D(C 34,C 35,C 10,C 9) 150.50 -0.005490 1.03 151.53
463. D(C 6,C 35,C 10,C 11) -172.80 0.005210 0.22 -172.58
464. D(C 6,C 35,C 10,C 9) -4.51 0.004279 0.68 -3.83
465. D(C 34,C 35,C 6,C 7) -121.11 0.008432 -2.60 -123.71
466. D(C 34,C 35,C 6,C 5) 35.14 0.004576 -0.74 34.41
467. D(C 10,C 35,C 6,C 7) 36.05 0.004724 -2.24 33.81
468. D(C 10,C 35,C 34,C 36) 12.63 0.002551 0.46 13.09
469. D(C 10,C 35,C 6,C 5) -167.69 0.000868 -0.38 -168.08
470. D(C 41,C 36,C 34,C 35) -179.25 -0.000623 -0.92 -180.17
471. D(C 41,C 36,C 34,C 31) -6.90 0.000621 -0.82 -7.72
472. D(C 37,C 36,C 34,C 35) 1.22 0.001143 -0.32 0.90
473. D(C 37,C 36,C 34,C 31) 173.57 0.002387 -0.22 173.34
474. D(C 38,C 37,C 36,C 34) 178.63 -0.001220 -0.55 178.08
475. D(C 11,C 37,C 36,C 41) 170.76 -0.000167 -0.38 170.38
476. D(C 11,C 37,C 36,C 34) -9.71 -0.001935 -0.95 -10.67
477. D(C 38,C 37,C 11,C 12) -11.59 -0.000240 -0.32 -11.92
478. D(C 38,C 37,C 11,C 10) 176.14 -0.000563 1.67 177.81
479. D(C 36,C 37,C 11,C 12) 176.90 0.000629 0.10 177.00
480. D(C 38,C 37,C 36,C 41) -0.90 0.000549 0.03 -0.87
481. D(C 36,C 37,C 11,C 10) 4.63 0.000306 2.09 6.72
482. D(C 39,C 38,C 37,C 36) -4.53 -0.000242 -0.01 -4.54
483. D(C 39,C 38,C 37,C 11) -176.11 0.000686 0.41 -175.70
484. D(C 14,C 38,C 37,C 36) 170.38 -0.000814 -0.33 170.05
485. D(C 14,C 38,C 37,C 11) -1.19 0.000114 0.09 -1.11
486. D(C 39,C 38,C 14,C 15) -1.40 -0.000221 0.14 -1.26
487. D(C 39,C 38,C 14,C 13) 175.99 -0.000034 0.37 176.36
488. D(C 37,C 38,C 14,C 15) -176.36 0.000404 0.45 -175.90
489. D(C 37,C 38,C 14,C 13) 1.04 0.000590 0.67 1.71
490. D(C 40,C 39,C 38,C 14) -170.32 0.000448 0.26 -170.06
491. D(C 17,C 39,C 38,C 37) 179.16 -0.000284 -0.28 178.88
492. D(C 17,C 39,C 38,C 14) 4.18 0.000324 0.03 4.22
493. D(C 40,C 39,C 17,C 18) -10.08 -0.000466 -0.36 -10.44
494. D(C 40,C 39,C 17,C 16) 170.78 -0.000249 -0.38 170.41
495. D(C 38,C 39,C 17,C 18) 175.41 -0.000445 -0.14 175.27
496. D(C 40,C 39,C 38,C 37) 4.66 -0.000159 -0.05 4.60
497. D(C 38,C 39,C 17,C 16) -3.72 -0.000228 -0.16 -3.88
498. D(C 41,C 40,C 20,C 21) 2.74 -0.000093 -0.21 2.53
499. D(C 41,C 40,C 20,C 19) -175.02 -0.000090 -0.41 -175.43
500. D(C 39,C 40,C 20,C 21) -173.23 -0.000083 -0.04 -173.27
501. D(C 39,C 40,C 20,C 19) 9.01 -0.000080 -0.24 8.76
502. D(C 41,C 40,C 39,C 38) 0.73 0.000395 0.09 0.82
503. D(C 41,C 40,C 39,C 17) -173.76 0.000481 0.31 -173.45
504. D(C 20,C 40,C 39,C 38) 176.69 0.000267 -0.08 176.61
505. D(C 20,C 40,C 39,C 17) 2.19 0.000353 0.14 2.33
506. D(C 42,C 41,C 40,C 39) 176.26 0.000570 0.16 176.43
507. D(C 42,C 41,C 40,C 20) 0.29 0.000769 0.33 0.62
508. D(C 36,C 41,C 40,C 39) -6.23 -0.000176 -0.07 -6.30
509. D(C 36,C 41,C 40,C 20) 177.80 0.000024 0.10 177.90
510. D(C 42,C 41,C 36,C 37) -176.17 -0.001443 -0.24 -176.41
511. D(C 42,C 41,C 36,C 34) 4.30 0.000304 0.35 4.65
512. D(C 40,C 41,C 36,C 37) 6.30 -0.000549 0.00 6.30
513. D(C 40,C 41,C 36,C 34) -173.23 0.001198 0.60 -172.64
514. D(C 30,C 42,C 41,C 36) -0.44 -0.000556 0.08 -0.36
515. D(C 22,C 42,C 41,C 40) -2.42 -0.000805 -0.18 -2.60
516. D(C 22,C 42,C 41,C 36) -179.95 0.000051 0.04 -179.91
517. D(C 41,C 42,C 30,C 31) -0.72 0.000881 0.01 -0.71
518. D(C 41,C 42,C 30,C 29) -174.26 -0.000005 0.23 -174.03
519. D(C 22,C 42,C 30,C 31) 178.79 0.000292 0.04 178.84
520. D(C 22,C 42,C 30,C 29) 5.26 -0.000594 0.26 5.52
521. D(C 41,C 42,C 22,C 23) 178.35 -0.000460 -0.09 178.26
522. D(C 41,C 42,C 22,C 21) 1.58 0.000248 -0.11 1.46
523. D(C 30,C 42,C 22,C 23) -1.18 0.000100 -0.11 -1.29
524. D(C 30,C 42,C 41,C 40) 177.10 -0.001412 -0.14 176.95
525. D(C 30,C 42,C 22,C 21) -177.95 0.000808 -0.14 -178.09
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 25 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.925660 -2.407599 4.461288
C 5.839291 -1.420118 3.575431
C 7.099295 -0.749955 3.109435
C 6.997569 0.136628 1.882249
C 8.352940 0.800791 1.660740
C 9.263417 -0.345297 1.288555
C 10.456164 -0.199520 0.455962
C 10.691103 -0.869449 -0.840915
C 11.397679 0.274414 -1.578661
C 12.789237 0.543666 -1.012297
C 12.806227 0.592168 0.486639
C 13.983440 0.793012 1.246612
C 15.111088 1.584288 0.634814
C 16.456118 1.495215 1.351165
C 16.389239 1.075938 2.788648
C 17.560608 1.136471 3.527998
C 17.573567 0.762812 4.853204
C 16.428512 0.271711 5.459296
C 16.528246 -0.080929 6.915128
C 15.303854 -0.760263 7.529601
C 14.176326 -1.066502 6.585553
C 13.160651 -1.843046 7.062596
C 12.000041 -2.099158 6.314607
C 10.945046 -2.810686 6.876436
C 9.735495 -2.937831 6.208460
C 8.596340 -3.478279 6.843170
C 7.363153 -3.367402 6.278445
C 7.215135 -2.793615 5.005057
C 8.358674 -2.430890 4.288808
C 9.614213 -2.426439 4.881610
C 10.721892 -1.773009 4.251919
C 10.598411 -1.220884 2.955165
C 9.389836 -1.363685 2.263909
C 8.128151 -1.866934 2.915777
C 11.703211 -0.381895 2.438887
C 11.652192 0.181421 1.133251
C 12.889697 -0.256612 3.156749
C 14.007418 0.440741 2.585171
C 15.219742 0.592284 3.375686
C 15.253959 0.144531 4.713511
C 14.117610 -0.556011 5.272967
C 12.985724 -0.806748 4.479959
C 11.902271 -1.557257 5.000935
H 5.041000 -2.876938 4.867995
H 4.891619 -1.027685 3.240638
H 7.483349 -0.128385 3.937074
H 6.202699 0.872773 2.010485
H 6.766407 -0.474772 1.004507
H 8.658903 1.340876 2.569338
H 8.325405 1.483581 0.811116
H 9.740077 -1.068487 -1.336010
H 11.281969 -1.793339 -0.815528
H 11.481725 0.058455 -2.644064
H 10.775503 1.168053 -1.462626
H 13.390276 -0.344769 -1.248845
H 13.245739 1.398561 -1.507357
H 14.779641 2.629150 0.643892
H 15.256417 1.296615 -0.404742
H 17.113165 0.783763 0.836699
H 16.947687 2.469270 1.290744
H 18.465495 1.493961 3.058207
H 18.486191 0.836472 5.427504
H 16.740678 0.845064 7.458656
H 17.406563 -0.720357 7.044464
H 15.606766 -1.696398 8.006087
H 14.896767 -0.128888 8.326234
H 13.224177 -2.252530 8.061261
H 11.045096 -3.197773 7.879907
H 8.714818 -3.921092 7.821863
H 6.486500 -3.701137 6.816342
H 7.685614 -2.649629 2.276039
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.197875 -4.549702 8.430613
1 C 6.0000 0 12.011 11.034661 -2.683635 6.756585
2 C 6.0000 0 12.011 13.415724 -1.417210 5.875980
3 C 6.0000 0 12.011 13.223489 0.258189 3.556936
4 C 6.0000 0 12.011 15.784769 1.513275 3.138343
5 C 6.0000 0 12.011 17.505322 -0.652517 2.435016
6 C 6.0000 0 12.011 19.759286 -0.377038 0.861643
7 C 6.0000 0 12.011 20.203257 -1.643021 -1.589100
8 C 6.0000 0 12.011 21.538491 0.518568 -2.983236
9 C 6.0000 0 12.011 24.168155 1.027380 -1.912963
10 C 6.0000 0 12.011 24.200262 1.119035 0.919615
11 C 6.0000 0 12.011 26.424873 1.498576 2.355756
12 C 6.0000 0 12.011 28.555819 2.993870 1.199625
13 C 6.0000 0 12.011 31.097556 2.825547 2.553332
14 C 6.0000 0 12.011 30.971173 2.033229 5.269782
15 C 6.0000 0 12.011 33.184739 2.147619 6.666950
16 C 6.0000 0 12.011 33.209229 1.441505 9.171226
17 C 6.0000 0 12.011 31.045389 0.513459 10.316575
18 C 6.0000 0 12.011 31.233858 -0.152934 13.067698
19 C 6.0000 0 12.011 28.920092 -1.436690 14.228883
20 C 6.0000 0 12.011 26.789373 -2.015398 12.444891
21 C 6.0000 0 12.011 24.870025 -3.482852 13.346372
22 C 6.0000 0 12.011 22.676791 -3.966834 11.932878
23 C 6.0000 0 12.011 20.683140 -5.311426 12.994580
24 C 6.0000 0 12.011 18.397420 -5.551696 11.732289
25 C 6.0000 0 12.011 16.244728 -6.572995 12.931718
26 C 6.0000 0 12.011 13.914343 -6.363468 11.864541
27 C 6.0000 0 12.011 13.634630 -5.279167 9.458187
28 C 6.0000 0 12.011 15.795605 -4.593716 8.104672
29 C 6.0000 0 12.011 18.168229 -4.585306 9.224906
30 C 6.0000 0 12.011 20.261440 -3.350502 8.034962
31 C 6.0000 0 12.011 20.028095 -2.307137 5.584452
32 C 6.0000 0 12.011 17.744219 -2.576991 4.278168
33 C 6.0000 0 12.011 15.359980 -3.527994 5.510021
34 C 6.0000 0 12.011 22.115864 -0.721676 4.608829
35 C 6.0000 0 12.011 22.019452 0.342837 2.141534
36 C 6.0000 0 12.011 24.357997 -0.484926 5.965390
37 C 6.0000 0 12.011 26.470185 0.832880 4.885265
38 C 6.0000 0 12.011 28.761144 1.119254 6.379122
39 C 6.0000 0 12.011 28.825805 0.273123 8.907246
40 C 6.0000 0 12.011 26.678416 -1.050709 9.964464
41 C 6.0000 0 12.011 24.539462 -1.524533 8.465896
42 C 6.0000 0 12.011 22.492032 -2.942788 9.450397
43 H 1.0000 0 1.008 9.526110 -5.436626 9.199178
44 H 1.0000 0 1.008 9.243820 -1.942043 6.123919
45 H 1.0000 0 1.008 14.141480 -0.242613 7.439991
46 H 1.0000 0 1.008 11.721402 1.649301 3.799265
47 H 1.0000 0 1.008 12.786657 -0.897189 1.898243
48 H 1.0000 0 1.008 16.362956 2.533889 4.855344
49 H 1.0000 0 1.008 15.732736 2.803562 1.532787
50 H 1.0000 0 1.008 18.406078 -2.019148 -2.524692
51 H 1.0000 0 1.008 21.319832 -3.388920 -1.541124
52 H 1.0000 0 1.008 21.697316 0.110463 -4.996557
53 H 1.0000 0 1.008 20.362750 2.207300 -2.763962
54 H 1.0000 0 1.008 25.303955 -0.651520 -2.359975
55 H 1.0000 0 1.008 25.030819 2.642898 -2.848491
56 H 1.0000 0 1.008 27.929473 4.968373 1.216779
57 H 1.0000 0 1.008 28.830450 2.450248 -0.764852
58 H 1.0000 0 1.008 32.339196 1.481098 1.581133
59 H 1.0000 0 1.008 32.026488 4.666244 2.439154
60 H 1.0000 0 1.008 34.894729 2.823177 5.779175
61 H 1.0000 0 1.008 34.933838 1.580703 10.256496
62 H 1.0000 0 1.008 31.635296 1.596940 14.094816
63 H 1.0000 0 1.008 32.893638 -1.361277 13.312108
64 H 1.0000 0 1.008 29.492513 -3.205728 15.129311
65 H 1.0000 0 1.008 28.150809 -0.243564 15.734301
66 H 1.0000 0 1.008 24.990074 -4.256664 15.233576
67 H 1.0000 0 1.008 20.872206 -6.042915 14.890866
68 H 1.0000 0 1.008 16.468620 -7.409789 14.781179
69 H 1.0000 0 1.008 12.257709 -6.994135 12.881019
70 H 1.0000 0 1.008 14.523706 -5.007073 4.301090
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:29.251
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.61253378045585
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3161840 -0.108316E+03 0.122E-01 0.24 0.0 T
2 -108.3137744 0.240961E-02 0.172E-01 0.23 1.0 T
3 -108.3083838 0.539060E-02 0.325E-01 0.25 1.0 T
4 -108.3145327 -0.614897E-02 0.128E-01 0.24 1.0 T
5 -108.3161759 -0.164317E-02 0.288E-02 0.23 1.0 T
6 -108.3162667 -0.907741E-04 0.439E-03 0.23 2.7 T
7 -108.3162672 -0.531373E-06 0.300E-03 0.23 4.0 T
8 -108.3162672 0.200250E-07 0.181E-03 0.23 6.6 T
9 -108.3162673 -0.153279E-06 0.308E-04 0.23 38.6 T
10 -108.3162673 -0.674410E-08 0.165E-04 0.23 71.9 T
*** convergence criteria satisfied after 10 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6524830 -17.7550
... ... ... ...
94 2.0000 -0.3825888 -10.4108
95 2.0000 -0.3794718 -10.3260
96 2.0000 -0.3711483 -10.0995
97 2.0000 -0.3648236 -9.9274
98 2.0000 -0.3606096 -9.8127
99 2.0000 -0.3355025 -9.1295
100 1.9777 -0.3076805 -8.3724 (HOMO)
101 0.0223 -0.2991554 -8.1404 (LUMO)
102 -0.2691879 -7.3250
103 -0.2432695 -6.6197
104 -0.2322930 -6.3210
105 -0.2274862 -6.1902
... ... ...
200 0.7581064 20.6291
-------------------------------------------------------------
HL-Gap 0.0085251 Eh 0.2320 eV
Fermi-level -0.3034179 Eh -8.2564 eV
SCC (total) 0 d, 0 h, 0 min, 0.185 sec
SCC setup ... 0 min, 0.001 sec ( 0.328%)
Dispersion ... 0 min, 0.002 sec ( 0.886%)
classical contributions ... 0 min, 0.000 sec ( 0.189%)
integral evaluation ... 0 min, 0.021 sec ( 11.239%)
iterations ... 0 min, 0.087 sec ( 47.166%)
molecular gradient ... 0 min, 0.073 sec ( 39.743%)
printout ... 0 min, 0.001 sec ( 0.440%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.406576967830 Eh ::
:: gradient norm 0.141583487652 Eh/a0 ::
:: HOMO-LUMO gap 0.231981115677 eV ::
::.................................................::
:: SCC energy -108.316267337282 Eh ::
:: -> isotropic ES 0.006015619884 Eh ::
:: -> anisotropic ES 0.012097697781 Eh ::
:: -> anisotropic XC 0.047942387722 Eh ::
:: -> dispersion -0.113591343885 Eh ::
:: repulsion energy 1.909295610605 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.406576967830 Eh |
| GRADIENT NORM 0.141583487652 Eh/α |
| HOMO-LUMO GAP 0.231981115677 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:29.466
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.215 sec
* cpu-time: 0 d, 0 h, 0 min, 0.196 sec
* ratio c/w: 0.911 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.185 sec
* cpu-time: 0 d, 0 h, 0 min, 0.166 sec
* ratio c/w: 0.896 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.406576967830
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.406576968 Eh
Current gradient norm .... 0.141583488 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 .... 0.022528118
Lowest eigenvalues of augmented Hessian:
-1.070921421 -0.015518186 0.001896543 0.007898582 0.009882039
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.340563742
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0509995696 RMS(Int)= 0.3863158581
Iter 1: RMS(Cart)= 0.0012906899 RMS(Int)= 0.0004639037
Iter 2: RMS(Cart)= 0.0000584926 RMS(Int)= 0.0000186859
Iter 3: RMS(Cart)= 0.0000032809 RMS(Int)= 0.0000014159
Iter 4: RMS(Cart)= 0.0000001773 RMS(Int)= 0.0000000677
Iter 5: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000049
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0031648026 0.0000050000 NO
RMS gradient 0.0047421699 0.0001000000 NO
MAX gradient 0.0370559230 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0929351526 0.0040000000 NO
........................................................
Max(Bonds) 0.0098 Max(Angles) 1.84
Max(Dihed) 5.32 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) 1.3294 -0.004945 -0.0016 1.3278
2. B(C 2,C 1) 1.5013 0.000111 -0.0019 1.4993
3. B(C 3,C 2) 1.5174 -0.003532 -0.0012 1.5161
4. B(C 4,C 3) 1.5255 -0.000572 -0.0024 1.5232
5. B(C 5,C 4) 1.5103 0.003226 -0.0002 1.5101
6. B(C 6,C 5) 1.4619 -0.001327 0.0098 1.4717
7. B(C 7,C 6) 1.4785 -0.010952 -0.0016 1.4769
8. B(C 8,C 7) 1.5336 -0.004852 -0.0028 1.5308
9. B(C 9,C 8) 1.5263 0.001176 0.0011 1.5274
10. B(C 10,C 9) 1.4998 -0.007869 -0.0003 1.4995
11. B(C 11,C 10) 1.4155 0.023949 0.0032 1.4187
12. B(C 12,C 11) 1.5073 0.003275 0.0011 1.5084
13. B(C 13,C 12) 1.5265 -0.000570 0.0002 1.5266
14. B(C 14,C 13) 1.4989 -0.001637 -0.0006 1.4983
15. B(C 15,C 14) 1.3865 0.004353 0.0006 1.3871
16. B(C 16,C 15) 1.3769 -0.007747 -0.0010 1.3760
17. B(C 17,C 16) 1.3855 0.003394 0.0004 1.3859
18. B(C 18,C 17) 1.5012 -0.001126 -0.0002 1.5011
19. B(C 19,C 18) 1.5291 -0.001641 -0.0002 1.5289
20. B(C 20,C 19) 1.5021 -0.001258 -0.0001 1.5020
21. B(C 21,C 20) 1.3646 -0.002245 -0.0001 1.3645
22. B(C 22,C 21) 1.4043 -0.008345 -0.0016 1.4027
23. B(C 23,C 22) 1.3910 0.000264 -0.0009 1.3901
24. B(C 24,C 23) 1.3876 -0.007210 -0.0017 1.3859
25. B(C 25,C 24) 1.4116 -0.001805 -0.0011 1.4105
26. B(C 26,C 25) 1.3609 -0.003766 -0.0010 1.3599
27. B(C 27,C 26) 1.4045 -0.000350 -0.0010 1.4035
28. B(C 27,C 0) 1.4517 -0.002437 -0.0014 1.4503
29. B(C 28,C 27) 1.3972 0.000186 0.0026 1.3999
30. B(C 29,C 28) 1.3885 -0.009093 -0.0020 1.3865
31. B(C 29,C 24) 1.4272 -0.000162 0.0006 1.4277
32. B(C 30,C 29) 1.4319 0.003201 0.0020 1.4340
33. B(C 31,C 30) 1.4148 -0.002674 -0.0043 1.4105
34. B(C 32,C 31) 1.3996 -0.022342 0.0041 1.4037
35. B(C 32,C 5) 1.4158 0.003520 -0.0063 1.4095
36. B(C 33,C 32) 1.5067 -0.002363 0.0064 1.5130
37. B(C 33,C 28) 1.5021 -0.004456 0.0024 1.5045
38. B(C 33,C 2) 1.5309 -0.005188 -0.0029 1.5280
39. B(C 34,C 31) 1.4802 0.037056 0.0014 1.4816
40. B(C 35,C 34) 1.4229 -0.013045 0.0013 1.4242
41. B(C 35,C 10) 1.3851 -0.019919 0.0007 1.3859
42. B(C 35,C 6) 1.4263 0.007292 -0.0082 1.4181
43. B(C 36,C 34) 1.3924 -0.008327 -0.0016 1.3908
44. B(C 37,C 36) 1.4361 0.014467 0.0025 1.4386
45. B(C 37,C 11) 1.3843 -0.019904 -0.0014 1.3829
46. B(C 38,C 37) 1.4552 0.010168 0.0017 1.4569
47. B(C 38,C 14) 1.3951 -0.006076 -0.0007 1.3943
48. B(C 39,C 38) 1.4112 -0.005363 -0.0005 1.4107
49. B(C 39,C 17) 1.3971 -0.004210 -0.0005 1.3966
50. B(C 40,C 39) 1.4474 0.010242 0.0006 1.4480
51. B(C 40,C 20) 1.4096 -0.003689 -0.0017 1.4079
52. B(C 41,C 40) 1.4046 0.000398 0.0012 1.4058
53. B(C 41,C 36) 1.4362 0.006132 0.0004 1.4366
54. B(C 42,C 41) 1.4172 0.003606 -0.0012 1.4160
55. B(C 42,C 30) 1.4145 0.001081 0.0022 1.4167
56. B(C 42,C 22) 1.4244 0.000248 -0.0001 1.4243
57. B(H 43,C 0) 1.0809 -0.000321 0.0001 1.0809
58. B(H 44,C 1) 1.0790 -0.000487 -0.0002 1.0788
59. B(H 45,C 2) 1.1040 0.000341 0.0006 1.1046
60. B(H 46,C 3) 1.0909 -0.002306 -0.0002 1.0907
61. B(H 47,C 3) 1.0944 0.001191 0.0003 1.0947
62. B(H 48,C 4) 1.1004 0.007748 -0.0002 1.1001
63. B(H 49,C 4) 1.0903 -0.002660 0.0005 1.0908
64. B(H 50,C 7) 1.0905 -0.002949 0.0004 1.0909
65. B(H 51,C 7) 1.0970 0.005988 0.0004 1.0973
66. B(H 52,C 8) 1.0903 -0.002924 -0.0002 1.0902
67. B(H 53,C 8) 1.0951 0.001421 0.0002 1.0952
68. B(H 54,C 9) 1.0984 -0.000914 0.0001 1.0985
69. B(H 55,C 9) 1.0883 -0.001031 -0.0007 1.0876
70. B(H 56,C 12) 1.0962 -0.000084 -0.0002 1.0960
71. B(H 57,C 12) 1.0884 -0.001590 -0.0002 1.0882
72. B(H 58,C 13) 1.0966 0.000428 0.0002 1.0968
73. B(H 59,C 13) 1.0927 -0.000520 -0.0001 1.0926
74. B(H 60,C 15) 1.0804 -0.000402 -0.0001 1.0803
75. B(H 61,C 16) 1.0808 -0.000201 -0.0000 1.0808
76. B(H 62,C 18) 1.0945 -0.000120 -0.0001 1.0944
77. B(H 63,C 18) 1.0941 0.000047 0.0000 1.0941
78. B(H 64,C 19) 1.0932 -0.000102 0.0001 1.0933
79. B(H 65,C 19) 1.0950 0.000182 -0.0001 1.0949
80. B(H 66,C 21) 1.0812 -0.000448 -0.0002 1.0811
81. B(H 67,C 23) 1.0802 -0.000357 -0.0002 1.0800
82. B(H 68,C 25) 1.0807 -0.000031 -0.0001 1.0807
83. B(H 69,C 26) 1.0813 -0.000080 0.0000 1.0814
84. B(H 70,C 33) 1.1035 0.002190 0.0004 1.1039
85. A(C 1,C 0,C 27) 120.32 0.000032 0.06 120.38
86. A(C 27,C 0,H 43) 118.07 0.000214 -0.04 118.03
87. A(C 1,C 0,H 43) 121.34 -0.000494 0.01 121.35
88. A(C 0,C 1,C 2) 118.94 0.001628 -0.07 118.86
89. A(C 0,C 1,H 44) 122.28 -0.001054 0.14 122.41
90. A(C 2,C 1,H 44) 118.59 -0.000790 0.03 118.62
91. A(C 33,C 2,H 45) 105.77 0.002469 -0.78 104.99
92. A(C 3,C 2,C 33) 111.66 0.000297 0.39 112.05
93. A(C 1,C 2,H 45) 108.09 0.000216 0.21 108.30
94. A(C 1,C 2,C 33) 106.12 -0.003937 0.38 106.50
95. A(C 1,C 2,C 3) 117.10 0.006117 -0.25 116.85
96. A(C 3,C 2,H 45) 107.50 -0.005287 -0.05 107.45
97. A(C 2,C 3,C 4) 108.20 0.003691 0.09 108.28
98. A(C 4,C 3,H 46) 111.75 -0.004753 0.40 112.15
99. A(C 2,C 3,H 47) 109.66 -0.000557 0.12 109.78
100. A(C 4,C 3,H 47) 108.33 0.001421 -0.37 107.96
101. A(C 2,C 3,H 46) 110.37 -0.000985 -0.22 110.14
102. A(H 46,C 3,H 47) 108.50 0.001238 -0.02 108.48
103. A(C 3,C 4,H 48) 109.93 -0.001388 0.56 110.49
104. A(C 3,C 4,H 49) 111.31 0.002207 -0.21 111.10
105. A(C 5,C 4,H 48) 114.10 0.012662 0.75 114.85
106. A(C 3,C 4,C 5) 103.95 -0.008750 -0.18 103.77
107. A(H 48,C 4,H 49) 110.06 -0.000090 0.36 110.43
108. A(C 5,C 4,H 49) 107.36 -0.004950 -1.24 106.12
109. A(C 4,C 5,C 6) 123.82 -0.001650 -0.96 122.86
110. A(C 4,C 5,C 32) 115.46 -0.005197 1.84 117.30
111. A(C 6,C 5,C 32) 113.03 0.005580 -0.20 112.83
112. A(C 7,C 6,C 35) 113.85 -0.003288 1.23 115.08
113. A(C 5,C 6,C 35) 116.13 0.008377 0.77 116.90
114. A(C 5,C 6,C 7) 125.74 -0.006084 -0.24 125.49
115. A(C 6,C 7,H 51) 116.55 0.011337 0.32 116.86
116. A(C 8,C 7,H 50) 108.63 0.001857 -0.20 108.44
117. A(C 6,C 7,H 50) 110.02 -0.001756 -0.09 109.93
118. A(C 6,C 7,C 8) 99.05 -0.013081 -0.20 98.85
119. A(H 50,C 7,H 51) 109.06 -0.002070 -0.06 109.00
120. A(C 8,C 7,H 51) 113.03 0.002760 0.19 113.22
121. A(C 7,C 8,C 9) 111.91 0.005774 0.22 112.12
122. A(C 9,C 8,H 52) 109.10 -0.001155 -0.06 109.04
123. A(C 7,C 8,H 52) 110.97 -0.005873 -0.19 110.78
124. A(C 9,C 8,H 53) 109.56 -0.001037 0.01 109.57
125. A(H 52,C 8,H 53) 108.00 0.001533 0.01 108.01
126. A(C 7,C 8,H 53) 107.21 0.000699 0.01 107.22
127. A(C 8,C 9,H 55) 110.62 0.004647 -0.09 110.54
128. A(C 10,C 9,H 55) 115.12 -0.000787 -0.04 115.08
129. A(C 8,C 9,C 10) 112.76 -0.000731 0.11 112.87
130. A(C 10,C 9,H 54) 103.60 0.001226 0.09 103.70
131. A(C 8,C 9,H 54) 106.04 -0.005945 -0.15 105.89
132. A(H 54,C 9,H 55) 107.93 0.000808 0.07 108.00
133. A(C 11,C 10,C 35) 118.97 0.001042 0.21 119.17
134. A(C 9,C 10,C 35) 116.58 -0.009554 0.13 116.72
135. A(C 9,C 10,C 11) 123.41 0.008209 0.22 123.63
136. A(C 10,C 11,C 37) 119.83 -0.007012 0.06 119.89
137. A(C 12,C 11,C 37) 120.87 -0.000395 -0.10 120.77
138. A(C 10,C 11,C 12) 118.60 0.007327 -0.26 118.34
139. A(H 56,C 12,H 57) 107.47 0.000795 0.15 107.62
140. A(C 13,C 12,H 57) 108.37 -0.001422 -0.17 108.20
141. A(C 11,C 12,C 13) 115.98 0.000933 0.10 116.08
142. A(C 11,C 12,H 57) 110.42 0.000985 0.09 110.51
143. A(C 13,C 12,H 56) 108.55 -0.000794 -0.07 108.48
144. A(C 11,C 12,H 56) 105.71 -0.000470 -0.09 105.62
145. A(C 12,C 13,C 14) 115.28 -0.000753 0.08 115.37
146. A(H 58,C 13,H 59) 106.43 -0.000107 -0.02 106.41
147. A(C 12,C 13,H 59) 108.57 -0.000015 -0.07 108.50
148. A(C 14,C 13,H 59) 108.81 0.000539 0.13 108.94
149. A(C 14,C 13,H 58) 107.17 -0.000195 -0.15 107.02
150. A(C 12,C 13,H 58) 110.22 0.000576 0.02 110.24
151. A(C 13,C 14,C 15) 117.48 0.000146 -0.04 117.44
152. A(C 15,C 14,C 38) 119.93 0.001035 0.03 119.96
153. A(C 13,C 14,C 38) 122.54 -0.001172 0.01 122.56
154. A(C 14,C 15,C 16) 120.62 -0.001391 -0.02 120.60
155. A(C 16,C 15,H 60) 120.03 0.000485 0.04 120.07
156. A(C 14,C 15,H 60) 119.35 0.000905 -0.02 119.33
157. A(C 15,C 16,H 61) 120.06 0.000592 0.04 120.10
158. A(C 17,C 16,H 61) 119.31 0.000442 -0.04 119.27
159. A(C 15,C 16,C 17) 120.63 -0.001034 -0.01 120.62
160. A(C 18,C 17,C 39) 123.51 0.001108 0.08 123.59
161. A(C 16,C 17,C 39) 119.57 0.000868 -0.01 119.57
162. A(C 16,C 17,C 18) 116.91 -0.001978 -0.07 116.84
163. A(C 19,C 18,H 62) 109.37 0.000035 0.09 109.46
164. A(C 19,C 18,H 63) 109.61 -0.000298 -0.08 109.54
165. A(H 62,C 18,H 63) 106.26 0.000070 0.00 106.26
166. A(C 17,C 18,H 63) 107.77 -0.000152 -0.07 107.70
167. A(C 17,C 18,H 62) 107.20 -0.000041 0.07 107.27
168. A(C 17,C 18,C 19) 116.16 0.000369 -0.01 116.15
169. A(C 20,C 19,H 65) 107.20 0.000083 0.09 107.29
170. A(C 20,C 19,H 64) 107.90 -0.000054 -0.06 107.84
171. A(C 18,C 19,C 20) 116.04 0.000129 -0.04 116.01
172. A(C 18,C 19,H 64) 109.49 -0.000315 -0.06 109.44
173. A(H 64,C 19,H 65) 106.24 -0.000048 -0.02 106.22
174. A(C 18,C 19,H 65) 109.50 0.000196 0.09 109.60
175. A(C 19,C 20,C 21) 117.06 -0.003978 -0.15 116.92
176. A(C 21,C 20,C 40) 120.04 0.002290 -0.02 120.02
177. A(C 19,C 20,C 40) 122.87 0.001690 0.17 123.04
178. A(C 20,C 21,C 22) 122.19 0.000445 -0.03 122.16
179. A(C 22,C 21,H 66) 118.13 -0.000298 0.04 118.17
180. A(C 20,C 21,H 66) 119.65 -0.000159 -0.01 119.64
181. A(C 21,C 22,C 23) 120.33 -0.004340 -0.22 120.11
182. A(C 23,C 22,C 42) 121.00 0.004001 0.11 121.11
183. A(C 21,C 22,C 42) 118.59 0.000309 0.10 118.70
184. A(C 22,C 23,C 24) 120.90 -0.000490 -0.09 120.81
185. A(C 24,C 23,H 67) 119.68 0.000240 0.08 119.76
186. A(C 22,C 23,H 67) 119.23 0.000161 0.05 119.27
187. A(C 23,C 24,C 29) 119.26 -0.000532 0.14 119.40
188. A(C 23,C 24,C 25) 121.47 -0.000563 -0.28 121.19
189. A(C 25,C 24,C 29) 119.12 0.001038 0.13 119.25
190. A(C 24,C 25,C 26) 120.90 -0.000695 -0.12 120.78
191. A(C 26,C 25,H 68) 120.57 0.000141 0.07 120.63
192. A(C 24,C 25,H 68) 118.40 0.000484 0.06 118.46
193. A(C 25,C 26,C 27) 120.33 -0.000457 0.01 120.35
194. A(C 27,C 26,H 69) 119.45 0.001164 0.05 119.50
195. A(C 25,C 26,H 69) 120.20 -0.000716 -0.07 120.14
196. A(C 26,C 27,C 28) 118.98 -0.000873 0.09 119.08
197. A(C 0,C 27,C 28) 117.77 -0.004342 0.12 117.89
198. A(C 0,C 27,C 26) 122.81 0.005066 -0.15 122.66
199. A(C 29,C 28,C 33) 121.86 -0.004019 0.17 122.03
200. A(C 27,C 28,C 33) 116.13 0.002105 -0.01 116.12
201. A(C 27,C 28,C 29) 121.47 0.001616 -0.19 121.28
202. A(C 28,C 29,C 30) 120.88 -0.001436 -0.00 120.88
203. A(C 24,C 29,C 30) 120.44 0.002188 -0.02 120.42
204. A(C 24,C 29,C 28) 118.21 -0.000949 0.00 118.21
205. A(C 31,C 30,C 42) 119.91 -0.002066 -0.04 119.87
206. A(C 29,C 30,C 42) 118.83 -0.001653 -0.20 118.63
207. A(C 29,C 30,C 31) 120.91 0.003777 0.19 121.10
208. A(C 32,C 31,C 34) 122.01 0.007338 -0.03 121.98
209. A(C 30,C 31,C 34) 118.41 -0.000854 -0.00 118.41
210. A(C 30,C 31,C 32) 119.22 -0.006436 0.00 119.23
211. A(C 31,C 32,C 33) 122.92 0.006932 0.02 122.94
212. A(C 5,C 32,C 33) 117.62 0.006062 -0.44 117.17
213. A(C 5,C 32,C 31) 110.12 -0.016848 0.19 110.31
214. A(C 28,C 33,C 32) 113.10 0.000424 -0.18 112.93
215. A(C 2,C 33,C 32) 111.95 -0.003841 -0.16 111.79
216. A(C 2,C 33,C 28) 105.16 -0.001908 0.04 105.20
217. A(C 32,C 33,H 70) 108.78 -0.000590 -0.09 108.68
218. A(C 28,C 33,H 70) 108.98 0.002327 -0.19 108.78
219. A(C 2,C 33,H 70) 108.74 0.003895 0.62 109.36
220. A(C 35,C 34,C 36) 117.90 -0.004318 -0.05 117.86
221. A(C 31,C 34,C 36) 120.48 -0.002570 0.06 120.53
222. A(C 31,C 34,C 35) 121.18 0.006981 0.08 121.26
223. A(C 10,C 35,C 34) 121.06 0.007223 0.19 121.25
224. A(C 6,C 35,C 34) 111.10 -0.020797 -0.23 110.88
225. A(C 6,C 35,C 10) 123.79 0.011780 0.29 124.08
226. A(C 37,C 36,C 41) 120.04 -0.002044 -0.01 120.03
227. A(C 34,C 36,C 41) 119.83 -0.001563 -0.09 119.75
228. A(C 34,C 36,C 37) 120.11 0.003575 0.09 120.20
229. A(C 36,C 37,C 38) 118.87 -0.000470 -0.10 118.77
230. A(C 11,C 37,C 38) 120.88 0.001755 0.10 120.98
231. A(C 11,C 37,C 36) 119.67 -0.001418 0.00 119.67
232. A(C 37,C 38,C 39) 120.14 -0.000363 0.06 120.21
233. A(C 14,C 38,C 39) 119.25 0.000560 -0.02 119.23
234. A(C 14,C 38,C 37) 120.39 -0.000256 -0.04 120.36
235. A(C 38,C 39,C 40) 120.06 0.001170 0.04 120.10
236. A(C 17,C 39,C 40) 119.85 -0.001127 -0.07 119.79
237. A(C 17,C 39,C 38) 119.84 -0.000058 0.03 119.87
238. A(C 39,C 40,C 41) 120.06 0.002641 -0.03 120.02
239. A(C 20,C 40,C 41) 119.65 -0.000412 0.04 119.69
240. A(C 20,C 40,C 39) 120.17 -0.002238 -0.01 120.16
241. A(C 40,C 41,C 42) 120.20 -0.003052 -0.03 120.17
242. A(C 36,C 41,C 42) 119.37 0.003938 -0.03 119.33
243. A(C 36,C 41,C 40) 120.37 -0.000924 0.05 120.43
244. A(C 30,C 42,C 41) 121.61 0.003139 0.05 121.66
245. A(C 22,C 42,C 41) 119.21 0.000372 -0.08 119.13
246. A(C 22,C 42,C 30) 119.18 -0.003516 0.02 119.20
247. D(C 2,C 1,C 0,C 27) 2.34 0.000648 -0.35 1.99
248. D(H 44,C 1,C 0,C 27) -172.46 0.003504 -1.02 -173.47
249. D(H 44,C 1,C 0,H 43) 1.47 0.000736 -0.73 0.74
250. D(C 2,C 1,C 0,H 43) 176.27 -0.002119 -0.07 176.20
251. D(C 3,C 2,C 1,H 44) -18.71 0.002094 1.52 -17.19
252. D(C 33,C 2,C 1,C 0) 40.88 0.003353 0.19 41.07
253. D(C 33,C 2,C 1,H 44) -144.13 0.000584 0.84 -143.28
254. D(H 45,C 2,C 1,H 44) 102.79 -0.000460 1.46 104.25
255. D(H 45,C 2,C 1,C 0) -72.20 0.002310 0.81 -71.40
256. D(C 3,C 2,C 1,C 0) 166.29 0.004863 0.87 167.16
257. D(H 46,C 3,C 2,C 33) 175.33 -0.001516 -1.15 174.19
258. D(C 4,C 3,C 2,C 33) -62.11 -0.005615 -0.73 -62.83
259. D(C 4,C 3,C 2,C 1) 175.29 -0.005330 -1.41 173.88
260. D(H 47,C 3,C 2,C 33) 55.85 -0.002083 -1.06 54.79
261. D(H 46,C 3,C 2,C 1) 52.73 -0.001231 -1.83 50.90
262. D(H 47,C 3,C 2,H 45) 171.44 -0.002076 -1.81 169.63
263. D(C 4,C 3,C 2,H 45) 53.48 -0.005608 -1.47 52.01
264. D(H 47,C 3,C 2,C 1) -66.75 -0.001798 -1.74 -68.49
265. D(H 46,C 3,C 2,H 45) -69.08 -0.001509 -1.89 -70.97
266. D(H 48,C 4,C 3,C 2) -55.48 -0.000737 -2.05 -57.53
267. D(C 5,C 4,C 3,C 2) 67.03 0.008410 -1.09 65.94
268. D(H 48,C 4,C 3,H 47) -174.29 -0.002928 -2.04 -176.33
269. D(H 49,C 4,C 3,C 2) -177.70 -0.001155 -2.80 -180.49
270. D(H 49,C 4,C 3,H 46) -55.99 -0.002913 -2.77 -58.76
271. D(H 49,C 4,C 3,H 47) 63.49 -0.003346 -2.78 60.71
272. D(C 5,C 4,C 3,H 46) -171.26 0.006652 -1.07 -172.32
273. D(C 5,C 4,C 3,H 47) -51.78 0.006219 -1.08 -52.85
274. D(H 48,C 4,C 3,H 46) 66.23 -0.002495 -2.03 64.20
275. D(C 6,C 5,C 4,H 48) -87.52 -0.003304 0.89 -86.63
276. D(C 6,C 5,C 4,H 49) 34.73 0.001242 1.01 35.73
277. D(C 6,C 5,C 4,C 3) 152.76 -0.002716 0.04 152.80
278. D(C 32,C 5,C 4,H 48) 59.67 -0.004097 2.18 61.85
279. D(C 32,C 5,C 4,H 49) -178.08 0.000449 2.30 -175.78
280. D(C 32,C 5,C 4,C 3) -60.05 -0.003509 1.34 -58.71
281. D(C 35,C 6,C 5,C 4) 85.44 -0.023827 2.20 87.65
282. D(C 35,C 6,C 5,C 32) -62.45 -0.020014 0.42 -62.03
283. D(C 7,C 6,C 5,C 4) -119.37 -0.026989 5.32 -114.05
284. D(C 7,C 6,C 5,C 32) 92.74 -0.023176 3.54 96.28
285. D(H 51,C 7,C 6,C 35) 59.24 -0.001429 1.63 60.88
286. D(H 50,C 7,C 6,C 5) 28.36 0.003767 -1.27 27.09
287. D(C 8,C 7,C 6,C 35) -62.24 -0.001447 1.39 -60.86
288. D(C 8,C 7,C 6,C 5) 142.09 -0.000870 -1.58 140.50
289. D(H 51,C 7,C 6,C 5) -96.43 -0.000852 -1.34 -97.76
290. D(H 50,C 7,C 6,C 35) -175.97 0.003189 1.70 -174.27
291. D(H 53,C 8,C 7,H 51) -174.55 -0.002535 -0.80 -175.35
292. D(H 53,C 8,C 7,H 50) 64.27 -0.003013 -0.69 63.58
293. D(H 52,C 8,C 7,H 51) 67.73 -0.001561 -0.71 67.02
294. D(H 52,C 8,C 7,C 6) -168.26 0.005111 -0.38 -168.63
295. D(H 52,C 8,C 7,H 50) -53.45 -0.002038 -0.60 -54.05
296. D(C 9,C 8,C 7,H 51) -54.40 0.000058 -0.65 -55.05
297. D(H 53,C 8,C 7,C 6) -50.54 0.004136 -0.47 -51.01
298. D(C 9,C 8,C 7,H 50) -175.58 -0.000419 -0.54 -176.13
299. D(C 9,C 8,C 7,C 6) 69.61 0.006730 -0.32 69.29
300. D(H 55,C 9,C 8,H 53) -57.61 -0.002519 -0.46 -58.07
301. D(H 55,C 9,C 8,C 7) -176.38 -0.006328 -0.61 -176.99
302. D(H 55,C 9,C 8,H 52) 60.42 -0.001945 -0.47 59.96
303. D(H 54,C 9,C 8,H 52) -56.35 -0.001912 -0.42 -56.77
304. D(H 54,C 9,C 8,H 53) -174.38 -0.002487 -0.41 -174.80
305. D(C 10,C 9,C 8,H 53) 72.91 -0.000170 -0.50 72.41
306. D(H 54,C 9,C 8,C 7) 66.84 -0.006295 -0.56 66.28
307. D(C 10,C 9,C 8,H 52) -169.05 0.000405 -0.51 -169.56
308. D(C 10,C 9,C 8,C 7) -45.86 -0.003978 -0.65 -46.51
309. D(C 11,C 10,C 9,C 8) 178.31 -0.008511 1.00 179.31
310. D(C 11,C 10,C 9,H 54) 64.12 -0.001888 1.08 65.19
311. D(C 35,C 10,C 9,H 55) 138.33 -0.001551 -0.35 137.98
312. D(C 35,C 10,C 9,C 8) 10.12 -0.006792 -0.30 9.82
313. D(C 11,C 10,C 9,H 55) -53.48 -0.003270 0.95 -52.53
314. D(C 35,C 10,C 9,H 54) -104.07 -0.000169 -0.22 -104.30
315. D(C 37,C 11,C 10,C 35) 6.99 0.001230 -2.43 4.56
316. D(C 37,C 11,C 10,C 9) -160.93 0.004135 -3.69 -164.63
317. D(C 12,C 11,C 10,C 35) -163.52 0.001794 -0.43 -163.95
318. D(C 12,C 11,C 10,C 9) 28.55 0.004699 -1.69 26.86
319. D(H 57,C 12,C 11,C 37) 147.05 -0.000157 -0.51 146.54
320. D(H 57,C 12,C 11,C 10) -42.54 -0.001367 -2.43 -44.97
321. D(H 56,C 12,C 11,C 37) -97.01 0.001006 -0.34 -97.35
322. D(H 56,C 12,C 11,C 10) 73.40 -0.000204 -2.27 71.13
323. D(C 13,C 12,C 11,C 37) 23.31 0.000226 -0.42 22.88
324. D(C 13,C 12,C 11,C 10) -166.28 -0.000984 -2.35 -168.64
325. D(H 59,C 13,C 12,H 56) -25.01 0.000027 0.27 -24.73
326. D(H 58,C 13,C 12,H 57) -24.79 -0.000408 0.37 -24.42
327. D(H 58,C 13,C 12,H 56) -141.22 -0.000156 0.33 -140.89
328. D(H 58,C 13,C 12,C 11) 100.01 0.000431 0.42 100.43
329. D(H 59,C 13,C 12,C 11) -143.78 0.000614 0.37 -143.41
330. D(C 14,C 13,C 12,H 57) -146.24 -0.000056 0.49 -145.75
331. D(C 14,C 13,C 12,H 56) 97.33 0.000196 0.45 97.78
332. D(H 59,C 13,C 12,H 57) 91.43 -0.000225 0.32 91.74
333. D(C 14,C 13,C 12,C 11) -21.44 0.000783 0.54 -20.90
334. D(C 38,C 14,C 13,H 58) -113.10 -0.001335 -0.44 -113.54
335. D(C 38,C 14,C 13,H 59) 132.19 -0.001377 -0.41 131.79
336. D(C 15,C 14,C 13,H 58) 64.57 -0.001057 -0.37 64.20
337. D(C 15,C 14,C 13,H 59) -50.13 -0.001099 -0.34 -50.47
338. D(C 38,C 14,C 13,C 12) 9.99 -0.001247 -0.48 9.52
339. D(C 15,C 14,C 13,C 12) -172.33 -0.000970 -0.41 -172.75
340. D(H 60,C 15,C 14,C 38) 178.78 0.000113 -0.03 178.74
341. D(H 60,C 15,C 14,C 13) 1.04 -0.000104 -0.09 0.95
342. D(C 16,C 15,C 14,C 38) -2.07 -0.000029 -0.09 -2.17
343. D(C 16,C 15,C 14,C 13) -179.81 -0.000246 -0.16 -179.96
344. D(H 61,C 16,C 15,C 14) -178.50 0.000056 -0.09 -178.59
345. D(C 17,C 16,C 15,H 60) -178.41 -0.000024 -0.02 -178.43
346. D(C 17,C 16,C 15,C 14) 2.45 0.000115 0.04 2.49
347. D(H 61,C 16,C 15,H 60) 0.64 -0.000083 -0.15 0.49
348. D(C 39,C 17,C 16,H 61) -178.50 -0.000035 0.13 -178.37
349. D(C 39,C 17,C 16,C 15) 0.56 -0.000091 -0.00 0.56
350. D(C 18,C 17,C 16,H 61) 2.30 0.000120 0.06 2.36
351. D(C 18,C 17,C 16,C 15) -178.65 0.000063 -0.07 -178.72
352. D(H 63,C 18,C 17,C 39) 130.56 0.000242 0.31 130.87
353. D(H 62,C 18,C 17,C 39) -115.43 0.000230 0.32 -115.11
354. D(H 62,C 18,C 17,C 16) 63.74 0.000066 0.39 64.13
355. D(H 63,C 18,C 17,C 16) -50.27 0.000078 0.39 -49.89
356. D(C 19,C 18,C 17,C 39) 7.18 0.000496 0.48 7.66
357. D(C 19,C 18,C 17,C 16) -173.65 0.000331 0.55 -173.10
358. D(H 65,C 19,C 18,H 63) 119.51 -0.000207 -0.90 118.61
359. D(H 65,C 19,C 18,C 17) -118.08 -0.000379 -1.07 -119.14
360. D(H 64,C 19,C 18,H 63) 3.40 -0.000081 -0.90 2.50
361. D(H 64,C 19,C 18,H 62) -112.72 -0.000016 -0.91 -113.64
362. D(H 64,C 19,C 18,C 17) 125.81 -0.000253 -1.07 124.75
363. D(C 20,C 19,C 18,H 63) -119.00 0.000151 -0.74 -119.75
364. D(H 65,C 19,C 18,H 62) 3.39 -0.000142 -0.91 2.47
365. D(C 20,C 19,C 18,H 62) 124.87 0.000215 -0.75 124.12
366. D(C 20,C 19,C 18,C 17) 3.41 -0.000022 -0.91 2.50
367. D(C 40,C 20,C 19,H 65) 111.39 0.000154 1.05 112.44
368. D(C 40,C 20,C 19,H 64) -134.55 0.000113 1.04 -133.51
369. D(C 40,C 20,C 19,C 18) -11.31 -0.000255 0.89 -10.42
370. D(C 21,C 20,C 19,H 65) -66.63 0.000022 0.78 -65.84
371. D(C 21,C 20,C 19,H 64) 47.43 -0.000019 0.78 48.21
372. D(C 21,C 20,C 19,C 18) 170.67 -0.000386 0.63 171.29
373. D(C 22,C 21,C 20,C 19) 174.32 -0.000572 0.09 174.41
374. D(H 66,C 21,C 20,C 40) 178.41 -0.000295 -0.29 178.13
375. D(H 66,C 21,C 20,C 19) -3.51 -0.000175 -0.02 -3.53
376. D(C 22,C 21,C 20,C 40) -3.76 -0.000692 -0.18 -3.94
377. D(C 42,C 22,C 21,H 66) 179.60 0.000129 0.40 180.00
378. D(C 42,C 22,C 21,C 20) 1.75 0.000518 0.29 2.04
379. D(C 23,C 22,C 21,H 66) 2.79 0.000616 0.42 3.21
380. D(C 23,C 22,C 21,C 20) -175.07 0.001006 0.32 -174.75
381. D(H 67,C 23,C 22,C 42) -179.19 0.000832 -0.03 -179.21
382. D(H 67,C 23,C 22,C 21) -2.45 0.000205 -0.05 -2.50
383. D(C 24,C 23,C 22,C 42) -4.28 -0.000308 -0.26 -4.53
384. D(C 24,C 23,C 22,C 21) 172.46 -0.000935 -0.28 172.18
385. D(C 29,C 24,C 23,H 67) -179.83 -0.000644 0.08 -179.75
386. D(C 29,C 24,C 23,C 22) 5.28 0.000506 0.31 5.59
387. D(C 25,C 24,C 23,H 67) 4.58 0.000169 0.30 4.88
388. D(C 25,C 24,C 23,C 22) -170.31 0.001319 0.52 -169.78
389. D(H 68,C 25,C 24,C 29) 176.04 -0.000218 -0.32 175.71
390. D(H 68,C 25,C 24,C 23) -8.37 -0.001098 -0.54 -8.91
391. D(C 26,C 25,C 24,C 29) -8.23 -0.001281 -0.25 -8.48
392. D(C 26,C 25,C 24,C 23) 167.36 -0.002161 -0.47 166.89
393. D(H 69,C 26,C 25,H 68) 1.47 0.000208 0.40 1.86
394. D(H 69,C 26,C 25,C 24) -174.17 0.001280 0.32 -173.85
395. D(C 27,C 26,C 25,H 68) -179.87 -0.000218 0.45 -179.42
396. D(C 27,C 26,C 25,C 24) 4.49 0.000854 0.37 4.86
397. D(C 28,C 27,C 26,H 69) -176.63 -0.000125 -0.08 -176.71
398. D(C 28,C 27,C 26,C 25) 4.69 0.000323 -0.13 4.56
399. D(C 0,C 27,C 26,H 69) 11.12 0.001555 -0.56 10.56
400. D(C 0,C 27,C 26,C 25) -167.55 0.002003 -0.62 -168.17
401. D(C 28,C 27,C 0,H 43) 165.60 0.000471 -0.04 165.56
402. D(C 28,C 27,C 0,C 1) -20.28 -0.002249 0.23 -20.05
403. D(C 26,C 27,C 0,H 43) -22.07 -0.000946 0.44 -21.63
404. D(C 26,C 27,C 0,C 1) 152.05 -0.003667 0.72 152.77
405. D(C 33,C 28,C 27,C 26) 177.97 0.000823 -0.15 177.83
406. D(C 33,C 28,C 27,C 0) -9.39 -0.000053 0.27 -9.12
407. D(C 29,C 28,C 27,C 26) -10.31 -0.001789 -0.25 -10.56
408. D(C 29,C 28,C 27,C 0) 162.32 -0.002666 0.17 162.49
409. D(C 30,C 29,C 28,C 33) 5.63 0.000700 0.41 6.04
410. D(C 30,C 29,C 28,C 27) -165.61 0.002921 0.52 -165.09
411. D(C 24,C 29,C 28,C 33) 177.74 -0.000749 0.25 177.99
412. D(C 24,C 29,C 28,C 27) 6.50 0.001472 0.36 6.86
413. D(C 30,C 29,C 24,C 25) 174.85 -0.001639 -0.30 174.55
414. D(C 30,C 29,C 24,C 23) -0.84 -0.000776 -0.06 -0.90
415. D(C 28,C 29,C 24,C 25) 2.70 0.000098 -0.13 2.57
416. D(C 28,C 29,C 24,C 23) -172.99 0.000962 0.11 -172.88
417. D(C 42,C 30,C 29,C 28) 167.37 -0.001171 -0.40 166.96
418. D(C 42,C 30,C 29,C 24) -4.57 0.000564 -0.24 -4.81
419. D(C 31,C 30,C 29,C 28) -5.83 -0.001577 -0.16 -5.99
420. D(C 31,C 30,C 29,C 24) -177.76 0.000159 0.00 -177.76
421. D(C 34,C 31,C 30,C 42) -2.29 -0.000267 -0.38 -2.68
422. D(C 34,C 31,C 30,C 29) 170.82 0.000177 -0.68 170.14
423. D(C 32,C 31,C 30,C 42) -175.57 -0.001232 0.65 -174.92
424. D(C 32,C 31,C 30,C 29) -2.45 -0.000789 0.35 -2.10
425. D(C 33,C 32,C 31,C 34) -162.05 0.003694 0.12 -161.94
426. D(C 33,C 32,C 31,C 30) 10.97 0.004078 -0.91 10.06
427. D(C 5,C 32,C 31,C 34) -16.43 -0.001519 -0.26 -16.70
428. D(C 5,C 32,C 31,C 30) 156.59 -0.001135 -1.29 155.30
429. D(C 33,C 32,C 5,C 6) -163.43 0.001437 -0.79 -164.23
430. D(C 33,C 32,C 5,C 4) 45.85 0.004077 -1.56 44.29
431. D(C 31,C 32,C 5,C 6) 48.91 0.005428 -0.55 48.36
432. D(C 31,C 32,C 5,C 4) -101.81 0.008067 -1.32 -103.13
433. D(H 70,C 33,C 32,C 5) 84.92 0.004825 1.72 86.64
434. D(C 28,C 33,C 32,C 31) -10.60 -0.005026 1.10 -9.51
435. D(C 28,C 33,C 32,C 5) -153.85 0.007643 1.30 -152.55
436. D(C 2,C 33,C 32,C 5) -35.27 0.002769 1.11 -34.16
437. D(H 70,C 33,C 28,C 29) 123.29 0.002241 -1.17 122.12
438. D(H 70,C 33,C 28,C 27) -65.03 0.000127 -1.33 -66.36
439. D(C 32,C 33,C 28,C 29) 2.17 0.001069 -0.80 1.37
440. D(C 32,C 33,C 28,C 27) 173.85 -0.001045 -0.96 172.89
441. D(C 2,C 33,C 28,C 29) -120.28 0.006865 -0.52 -120.80
442. D(C 2,C 33,C 28,C 27) 51.40 0.004751 -0.69 50.72
443. D(H 70,C 33,C 2,H 45) 166.49 -0.000633 0.51 167.00
444. D(H 70,C 33,C 2,C 3) -76.87 -0.005340 0.21 -76.66
445. D(H 70,C 33,C 2,C 1) 51.81 -0.000237 0.41 52.23
446. D(C 32,C 33,C 2,H 45) -73.29 -0.001193 0.71 -72.58
447. D(C 32,C 33,C 2,C 3) 43.34 -0.005900 0.41 43.76
448. D(C 2,C 33,C 32,C 31) 107.97 -0.009900 0.91 108.89
449. D(C 32,C 33,C 2,C 1) 172.03 -0.000797 0.62 172.65
450. D(C 28,C 33,C 2,H 45) 49.90 -0.004185 0.41 50.31
451. D(C 28,C 33,C 2,C 3) 166.54 -0.008892 0.11 166.65
452. D(H 70,C 33,C 32,C 31) -131.83 -0.007844 1.52 -130.31
453. D(C 28,C 33,C 2,C 1) -64.78 -0.003789 0.32 -64.46
454. D(C 36,C 34,C 31,C 32) 179.65 -0.000131 -0.40 179.25
455. D(C 36,C 34,C 31,C 30) 6.57 -0.000132 0.65 7.22
456. D(C 35,C 34,C 31,C 32) -8.14 0.000349 0.00 -8.14
457. D(C 35,C 34,C 31,C 30) 178.78 0.000349 1.05 179.83
458. D(C 10,C 35,C 34,C 31) -159.31 0.001914 -0.39 -159.71
459. D(C 6,C 35,C 34,C 36) 171.26 0.000068 0.69 171.95
460. D(C 6,C 35,C 34,C 31) -1.14 -0.000503 0.26 -0.88
461. D(C 34,C 35,C 10,C 11) -17.15 -0.004431 1.29 -15.86
462. D(C 34,C 35,C 10,C 9) 151.58 -0.005105 2.44 154.02
463. D(C 6,C 35,C 10,C 11) -172.49 0.005648 0.74 -171.75
464. D(C 6,C 35,C 10,C 9) -3.75 0.004974 1.88 -1.86
465. D(C 34,C 35,C 6,C 7) -123.76 0.008846 -2.95 -126.71
466. D(C 34,C 35,C 6,C 5) 34.37 0.004927 -0.41 33.95
467. D(C 10,C 35,C 6,C 7) 33.70 0.004875 -2.30 31.40
468. D(C 10,C 35,C 34,C 36) 13.09 0.002486 0.03 13.12
469. D(C 10,C 35,C 6,C 5) -168.17 0.000957 0.23 -167.94
470. D(C 41,C 36,C 34,C 35) 179.84 -0.000703 -1.04 178.80
471. D(C 41,C 36,C 34,C 31) -7.70 0.000624 -0.63 -8.34
472. D(C 37,C 36,C 34,C 35) 0.90 0.001298 -0.37 0.53
473. D(C 37,C 36,C 34,C 31) 173.36 0.002625 0.04 173.40
474. D(C 38,C 37,C 36,C 34) 178.08 -0.001531 -0.67 177.41
475. D(C 11,C 37,C 36,C 41) 170.41 -0.000349 -0.03 170.38
476. D(C 11,C 37,C 36,C 34) -10.66 -0.002349 -0.69 -11.34
477. D(C 38,C 37,C 11,C 12) -11.94 -0.000436 0.09 -11.85
478. D(C 38,C 37,C 11,C 10) 177.76 -0.000582 2.07 179.84
479. D(C 36,C 37,C 11,C 12) 176.97 0.000605 0.14 177.11
480. D(C 38,C 37,C 36,C 41) -0.86 0.000469 -0.01 -0.87
481. D(C 36,C 37,C 11,C 10) 6.68 0.000458 2.12 8.79
482. D(C 39,C 38,C 37,C 36) -4.54 -0.000189 0.06 -4.48
483. D(C 39,C 38,C 37,C 11) -175.70 0.000929 0.09 -175.61
484. D(C 14,C 38,C 37,C 36) 170.05 -0.000899 0.05 170.10
485. D(C 14,C 38,C 37,C 11) -1.10 0.000219 0.08 -1.02
486. D(C 39,C 38,C 14,C 15) -1.26 -0.000257 0.09 -1.16
487. D(C 39,C 38,C 14,C 13) 176.36 0.000005 0.16 176.51
488. D(C 37,C 38,C 14,C 15) -175.90 0.000496 0.09 -175.81
489. D(C 37,C 38,C 14,C 13) 1.72 0.000758 0.15 1.87
490. D(C 40,C 39,C 38,C 14) -170.06 0.000584 -0.00 -170.06
491. D(C 17,C 39,C 38,C 37) 178.87 -0.000407 -0.05 178.82
492. D(C 17,C 39,C 38,C 14) 4.22 0.000338 -0.05 4.17
493. D(C 40,C 39,C 17,C 18) -10.44 -0.000520 0.04 -10.40
494. D(C 40,C 39,C 17,C 16) 170.41 -0.000329 -0.04 170.38
495. D(C 38,C 39,C 17,C 18) 175.27 -0.000407 0.07 175.34
496. D(C 40,C 39,C 38,C 37) 4.59 -0.000161 -0.01 4.59
497. D(C 38,C 39,C 17,C 16) -3.88 -0.000216 0.00 -3.88
498. D(C 41,C 40,C 20,C 21) 2.52 -0.000098 -0.16 2.36
499. D(C 41,C 40,C 20,C 19) -175.44 -0.000114 -0.43 -175.87
500. D(C 39,C 40,C 20,C 21) -173.29 -0.000069 -0.12 -173.41
501. D(C 39,C 40,C 20,C 19) 8.75 -0.000085 -0.39 8.36
502. D(C 41,C 40,C 39,C 38) 0.83 0.000384 -0.09 0.74
503. D(C 41,C 40,C 39,C 17) -173.45 0.000568 -0.06 -173.51
504. D(C 20,C 40,C 39,C 38) 176.62 0.000224 -0.13 176.50
505. D(C 20,C 40,C 39,C 17) 2.34 0.000408 -0.10 2.25
506. D(C 42,C 41,C 40,C 39) 176.46 0.000601 0.34 176.80
507. D(C 42,C 41,C 40,C 20) 0.65 0.000837 0.38 1.02
508. D(C 36,C 41,C 40,C 39) -6.29 -0.000223 0.13 -6.15
509. D(C 36,C 41,C 40,C 20) 177.90 0.000014 0.17 178.07
510. D(C 42,C 41,C 36,C 37) -176.44 -0.001510 -0.29 -176.73
511. D(C 42,C 41,C 36,C 34) 4.62 0.000429 0.38 5.01
512. D(C 40,C 41,C 36,C 37) 6.28 -0.000503 -0.08 6.20
513. D(C 40,C 41,C 36,C 34) -172.65 0.001437 0.59 -172.07
514. D(C 30,C 42,C 41,C 36) -0.36 -0.000579 -0.11 -0.47
515. D(C 22,C 42,C 41,C 40) -2.60 -0.000870 -0.25 -2.85
516. D(C 22,C 42,C 41,C 36) -179.88 0.000076 -0.06 -179.94
517. D(C 41,C 42,C 30,C 31) -0.69 0.000944 0.12 -0.57
518. D(C 41,C 42,C 30,C 29) -173.95 0.000135 0.35 -173.60
519. D(C 22,C 42,C 30,C 31) 178.83 0.000307 0.06 178.89
520. D(C 22,C 42,C 30,C 29) 5.57 -0.000502 0.29 5.86
521. D(C 41,C 42,C 22,C 23) 178.24 -0.000527 -0.12 178.12
522. D(C 41,C 42,C 22,C 21) 1.45 0.000241 -0.08 1.37
523. D(C 30,C 42,C 22,C 23) -1.29 0.000081 -0.06 -1.35
524. D(C 30,C 42,C 41,C 40) 176.92 -0.001526 -0.31 176.61
525. D(C 30,C 42,C 22,C 21) -178.08 0.000849 -0.02 -178.10
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 26 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.929716 -2.392082 4.484147
C 5.844609 -1.426138 3.576585
C 7.105409 -0.774376 3.092462
C 6.995110 0.098223 1.857267
C 8.340491 0.776354 1.629697
C 9.265523 -0.370208 1.296499
C 10.468261 -0.212604 0.461986
C 10.664324 -0.817854 -0.871619
C 11.365232 0.355165 -1.563800
C 12.771141 0.587585 -1.014426
C 12.815125 0.574959 0.483369
C 14.003932 0.750341 1.237082
C 15.133313 1.540949 0.625003
C 16.472585 1.472548 1.354941
C 16.399187 1.061429 2.793992
C 17.566365 1.132984 3.540168
C 17.572448 0.770148 4.867568
C 16.425489 0.277947 5.470172
C 16.519127 -0.063771 6.928916
C 15.299739 -0.756201 7.538405
C 14.175884 -1.064971 6.590974
C 13.160297 -1.841363 7.068631
C 12.003502 -2.101852 6.318888
C 10.947929 -2.806524 6.886497
C 9.739130 -2.932840 6.219981
C 8.599356 -3.455123 6.866361
C 7.365492 -3.334125 6.307156
C 7.218360 -2.776590 5.027485
C 8.363495 -2.437305 4.297849
C 9.618379 -2.435648 4.887132
C 10.729857 -1.793597 4.248179
C 10.612457 -1.255228 2.949698
C 9.398291 -1.390975 2.259008
C 8.131164 -1.892246 2.915129
C 11.717614 -0.415269 2.433107
C 11.664127 0.156143 1.129977
C 12.903139 -0.288324 3.149315
C 14.022421 0.411528 2.577505
C 15.229207 0.576054 3.376683
C 15.257159 0.139192 4.717785
C 14.121104 -0.563925 5.276462
C 12.994247 -0.826164 4.478131
C 11.909737 -1.571791 5.000236
H 5.044476 -2.847367 4.905471
H 4.898480 -1.043638 3.226769
H 7.506254 -0.145537 3.907283
H 6.185687 0.819248 1.978231
H 6.778551 -0.523175 0.982431
H 8.630512 1.362160 2.514584
H 8.314707 1.411672 0.743325
H 9.698397 -0.975445 -1.353568
H 11.240473 -1.750859 -0.912804
H 11.426474 0.189732 -2.639587
H 10.751740 1.246201 -1.392875
H 13.355589 -0.297645 -1.299963
H 13.227384 1.456495 -1.483063
H 14.794039 2.583117 0.617802
H 15.293666 1.239720 -0.408288
H 17.142622 0.764215 0.852692
H 16.953302 2.451532 1.289715
H 18.472018 1.491514 3.072912
H 18.481026 0.850582 5.447274
H 16.717283 0.867501 7.468618
H 17.403956 -0.692300 7.067345
H 15.610038 -1.694100 8.006749
H 14.887885 -0.135309 8.340681
H 13.222773 -2.247744 8.068448
H 11.046446 -3.184249 7.893443
H 8.718758 -3.892045 7.847507
H 6.487864 -3.648272 6.855253
H 7.698817 -2.689967 2.286429
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.205539 -4.520380 8.473809
1 C 6.0000 0 12.011 11.044711 -2.695010 6.758765
2 C 6.0000 0 12.011 13.427278 -1.463359 5.843906
3 C 6.0000 0 12.011 13.218842 0.185615 3.509726
4 C 6.0000 0 12.011 15.761243 1.467096 3.079680
5 C 6.0000 0 12.011 17.509300 -0.699592 2.450027
6 C 6.0000 0 12.011 19.782146 -0.401763 0.873027
7 C 6.0000 0 12.011 20.152653 -1.545520 -1.647121
8 C 6.0000 0 12.011 21.477176 0.671164 -2.955154
9 C 6.0000 0 12.011 24.133959 1.110375 -1.916987
10 C 6.0000 0 12.011 24.217078 1.086515 0.913435
11 C 6.0000 0 12.011 26.463597 1.417938 2.337745
12 C 6.0000 0 12.011 28.597817 2.911971 1.181084
13 C 6.0000 0 12.011 31.128674 2.782712 2.560468
14 C 6.0000 0 12.011 30.989971 2.005811 5.279880
15 C 6.0000 0 12.011 33.195619 2.141029 6.689948
16 C 6.0000 0 12.011 33.207114 1.455369 9.198370
17 C 6.0000 0 12.011 31.039677 0.525244 10.337127
18 C 6.0000 0 12.011 31.216626 -0.120509 13.093753
19 C 6.0000 0 12.011 28.912317 -1.429013 14.245521
20 C 6.0000 0 12.011 26.788538 -2.012504 12.455136
21 C 6.0000 0 12.011 24.869357 -3.479672 13.357776
22 C 6.0000 0 12.011 22.683332 -3.971925 11.940968
23 C 6.0000 0 12.011 20.688587 -5.303561 13.013593
24 C 6.0000 0 12.011 18.404289 -5.542265 11.754061
25 C 6.0000 0 12.011 16.250427 -6.529236 12.975542
26 C 6.0000 0 12.011 13.918763 -6.300584 11.918797
27 C 6.0000 0 12.011 13.640724 -5.246995 9.500570
28 C 6.0000 0 12.011 15.804715 -4.605839 8.121758
29 C 6.0000 0 12.011 18.176103 -4.602709 9.235341
30 C 6.0000 0 12.011 20.276490 -3.389407 8.027895
31 C 6.0000 0 12.011 20.054637 -2.372037 5.574122
32 C 6.0000 0 12.011 17.760195 -2.628561 4.268906
33 C 6.0000 0 12.011 15.365673 -3.575826 5.508796
34 C 6.0000 0 12.011 22.143081 -0.784744 4.597906
35 C 6.0000 0 12.011 22.042006 0.295068 2.135348
36 C 6.0000 0 12.011 24.383399 -0.544853 5.951344
37 C 6.0000 0 12.011 26.498535 0.777675 4.870778
38 C 6.0000 0 12.011 28.779031 1.088585 6.381007
39 C 6.0000 0 12.011 28.831852 0.263034 8.915322
40 C 6.0000 0 12.011 26.685019 -1.065665 9.971068
41 C 6.0000 0 12.011 24.555569 -1.561224 8.462442
42 C 6.0000 0 12.011 22.506141 -2.970254 9.449077
43 H 1.0000 0 1.008 9.532678 -5.380744 9.269997
44 H 1.0000 0 1.008 9.256785 -1.972190 6.097710
45 H 1.0000 0 1.008 14.184764 -0.275025 7.383695
46 H 1.0000 0 1.008 11.689254 1.548154 3.738315
47 H 1.0000 0 1.008 12.809606 -0.988658 1.856526
48 H 1.0000 0 1.008 16.309303 2.574109 4.751876
49 H 1.0000 0 1.008 15.712519 2.667673 1.404682
50 H 1.0000 0 1.008 18.327314 -1.843323 -2.557873
51 H 1.0000 0 1.008 21.241415 -3.308643 -1.724950
52 H 1.0000 0 1.008 21.592907 0.358542 -4.988096
53 H 1.0000 0 1.008 20.317845 2.354978 -2.632152
54 H 1.0000 0 1.008 25.238405 -0.562467 -2.456573
55 H 1.0000 0 1.008 24.996133 2.752376 -2.802583
56 H 1.0000 0 1.008 27.956682 4.881383 1.167477
57 H 1.0000 0 1.008 28.900840 2.342732 -0.771552
58 H 1.0000 0 1.008 32.394860 1.444157 1.611354
59 H 1.0000 0 1.008 32.037098 4.632725 2.437208
60 H 1.0000 0 1.008 34.907055 2.818552 5.806963
61 H 1.0000 0 1.008 34.924077 1.607367 10.293856
62 H 1.0000 0 1.008 31.591086 1.639340 14.113643
63 H 1.0000 0 1.008 32.888711 -1.308257 13.355346
64 H 1.0000 0 1.008 29.498698 -3.201386 15.130564
65 H 1.0000 0 1.008 28.134024 -0.255697 15.761602
66 H 1.0000 0 1.008 24.987420 -4.247621 15.247158
67 H 1.0000 0 1.008 20.874758 -6.017359 14.916445
68 H 1.0000 0 1.008 16.476065 -7.354899 14.829640
69 H 1.0000 0 1.008 12.260287 -6.894236 12.954551
70 H 1.0000 0 1.008 14.548655 -5.083301 4.320725
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:30.173
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.98088930007659
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3233430 -0.108323E+03 0.127E-01 0.33 0.0 T
2 -108.3204938 0.284919E-02 0.195E-01 0.32 1.0 T
3 -108.3193062 0.118768E-02 0.237E-01 0.33 1.0 T
4 -108.3233292 -0.402305E-02 0.285E-02 0.32 1.0 T
5 -108.3234233 -0.940509E-04 0.632E-03 0.32 1.9 T
6 -108.3234258 -0.258681E-05 0.296E-03 0.32 4.0 T
7 -108.3234255 0.296165E-06 0.306E-03 0.32 3.9 T
8 -108.3234258 -0.228649E-06 0.145E-03 0.32 8.2 T
9 -108.3234260 -0.227221E-06 0.321E-04 0.32 36.9 T
10 -108.3234260 -0.864567E-08 0.131E-04 0.32 90.3 T
*** convergence criteria satisfied after 10 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6524185 -17.7532
... ... ... ...
94 2.0000 -0.3822971 -10.4028
95 2.0000 -0.3794245 -10.3247
96 2.0000 -0.3714566 -10.1078
97 2.0000 -0.3651081 -9.9351
98 2.0000 -0.3606299 -9.8132
99 2.0000 -0.3363038 -9.1513
100 1.9962 -0.3092770 -8.4159 (HOMO)
101 0.0038 -0.2973782 -8.0921 (LUMO)
102 -0.2681806 -7.2976
103 -0.2431002 -6.6151
104 -0.2317678 -6.3067
105 -0.2272462 -6.1837
... ... ...
200 0.7599396 20.6790
-------------------------------------------------------------
HL-Gap 0.0118987 Eh 0.3238 eV
Fermi-level -0.3033276 Eh -8.2540 eV
SCC (total) 0 d, 0 h, 0 min, 0.160 sec
SCC setup ... 0 min, 0.001 sec ( 0.380%)
Dispersion ... 0 min, 0.002 sec ( 0.984%)
classical contributions ... 0 min, 0.000 sec ( 0.222%)
integral evaluation ... 0 min, 0.021 sec ( 12.979%)
iterations ... 0 min, 0.062 sec ( 38.754%)
molecular gradient ... 0 min, 0.074 sec ( 46.123%)
printout ... 0 min, 0.001 sec ( 0.549%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.411426670986 Eh ::
:: gradient norm 0.145809473217 Eh/a0 ::
:: HOMO-LUMO gap 0.323780444946 eV ::
::.................................................::
:: SCC energy -108.323426013075 Eh ::
:: -> isotropic ES 0.006024028583 Eh ::
:: -> anisotropic ES 0.012082928901 Eh ::
:: -> anisotropic XC 0.047946155633 Eh ::
:: -> dispersion -0.113555859518 Eh ::
:: repulsion energy 1.911636101752 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.411426670986 Eh |
| GRADIENT NORM 0.145809473217 Eh/α |
| HOMO-LUMO GAP 0.323780444946 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:30.363
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.189 sec
* cpu-time: 0 d, 0 h, 0 min, 0.189 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.161 sec
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.411426670990
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.411426671 Eh
Current gradient norm .... 0.145809473 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 .... 0.024936578
Lowest eigenvalues of augmented Hessian:
-1.169548818 -0.015789656 0.000456405 0.007903142 0.009869491
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.551377925
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0512970350 RMS(Int)= 0.3863411043
Iter 1: RMS(Cart)= 0.0012574361 RMS(Int)= 0.0004397448
Iter 2: RMS(Cart)= 0.0000536817 RMS(Int)= 0.0000178694
Iter 3: RMS(Cart)= 0.0000028549 RMS(Int)= 0.0000011990
Iter 4: RMS(Cart)= 0.0000001408 RMS(Int)= 0.0000000578
Iter 5: RMS(Cart)= 0.0000000077 RMS(Int)= 0.0000000036
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0048497032 0.0000050000 NO
RMS gradient 0.0048818338 0.0001000000 NO
MAX gradient 0.0378080846 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0952515278 0.0040000000 NO
........................................................
Max(Bonds) 0.0070 Max(Angles) 1.64
Max(Dihed) 5.46 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) 1.3281 -0.005955 -0.0009 1.3272
2. B(C 2,C 1) 1.4996 -0.000452 -0.0011 1.4985
3. B(C 3,C 2) 1.5163 -0.004347 -0.0004 1.5159
4. B(C 4,C 3) 1.5237 -0.001109 -0.0015 1.5222
5. B(C 5,C 4) 1.5104 0.003172 0.0003 1.5107
6. B(C 6,C 5) 1.4724 0.005436 0.0049 1.4772
7. B(C 7,C 6) 1.4776 -0.011531 -0.0024 1.4751
8. B(C 8,C 7) 1.5318 -0.006103 -0.0011 1.5307
9. B(C 9,C 8) 1.5272 0.001190 0.0012 1.5284
10. B(C 10,C 9) 1.4985 -0.008222 -0.0005 1.4980
11. B(C 11,C 10) 1.4185 0.027184 0.0013 1.4198
12. B(C 12,C 11) 1.5084 0.003920 0.0006 1.5090
13. B(C 13,C 12) 1.5268 -0.000620 0.0002 1.5270
14. B(C 14,C 13) 1.4984 -0.002009 -0.0003 1.4981
15. B(C 15,C 14) 1.3872 0.004699 0.0003 1.3875
16. B(C 16,C 15) 1.3761 -0.008393 -0.0005 1.3756
17. B(C 17,C 16) 1.3860 0.003468 0.0002 1.3862
18. B(C 18,C 17) 1.5012 -0.001221 -0.0001 1.5011
19. B(C 19,C 18) 1.5290 -0.001794 -0.0001 1.5289
20. B(C 20,C 19) 1.5020 -0.001451 0.0000 1.5020
21. B(C 21,C 20) 1.3647 -0.002541 -0.0001 1.3646
22. B(C 22,C 21) 1.4029 -0.009542 -0.0006 1.4023
23. B(C 23,C 22) 1.3903 -0.000335 -0.0004 1.3899
24. B(C 24,C 23) 1.3861 -0.008409 -0.0005 1.3856
25. B(C 25,C 24) 1.4106 -0.002574 -0.0004 1.4102
26. B(C 26,C 25) 1.3601 -0.004574 -0.0004 1.3596
27. B(C 27,C 26) 1.4036 -0.000849 -0.0005 1.4030
28. B(C 27,C 0) 1.4504 -0.002976 -0.0008 1.4496
29. B(C 28,C 27) 1.3996 0.001108 0.0015 1.4011
30. B(C 29,C 28) 1.3864 -0.010871 -0.0006 1.3858
31. B(C 29,C 24) 1.4277 0.000020 0.0004 1.4281
32. B(C 30,C 29) 1.4338 0.004112 0.0012 1.4350
33. B(C 31,C 30) 1.4106 -0.005196 -0.0025 1.4081
34. B(C 32,C 31) 1.4035 -0.021301 0.0029 1.4064
35. B(C 32,C 5) 1.4093 0.001498 -0.0053 1.4039
36. B(C 33,C 32) 1.5124 -0.000748 0.0042 1.5166
37. B(C 33,C 28) 1.5043 -0.004381 0.0019 1.5062
38. B(C 33,C 2) 1.5275 -0.005981 -0.0019 1.5256
39. B(C 34,C 31) 1.4811 0.037808 0.0004 1.4816
40. B(C 35,C 34) 1.4239 -0.012366 0.0010 1.4249
41. B(C 35,C 10) 1.3850 -0.020050 0.0004 1.3854
42. B(C 35,C 6) 1.4185 0.006263 -0.0070 1.4116
43. B(C 36,C 34) 1.3909 -0.009026 -0.0007 1.3902
44. B(C 37,C 36) 1.4386 0.015771 0.0015 1.4401
45. B(C 37,C 11) 1.3827 -0.021407 -0.0004 1.3823
46. B(C 38,C 37) 1.4567 0.011359 0.0008 1.4576
47. B(C 38,C 14) 1.3943 -0.006657 -0.0004 1.3939
48. B(C 39,C 38) 1.4107 -0.005621 -0.0003 1.4105
49. B(C 39,C 17) 1.3965 -0.004541 -0.0003 1.3963
50. B(C 40,C 39) 1.4481 0.010582 0.0003 1.4485
51. B(C 40,C 20) 1.4078 -0.004614 -0.0010 1.4068
52. B(C 41,C 40) 1.4057 0.000990 0.0007 1.4064
53. B(C 41,C 36) 1.4364 0.006457 0.0002 1.4366
54. B(C 42,C 41) 1.4159 0.002633 -0.0003 1.4156
55. B(C 42,C 30) 1.4167 0.001653 0.0015 1.4182
56. B(C 42,C 22) 1.4243 0.000154 0.0000 1.4243
57. B(H 43,C 0) 1.0809 -0.000365 0.0000 1.0810
58. B(H 44,C 1) 1.0788 -0.000570 -0.0001 1.0787
59. B(H 45,C 2) 1.1046 0.000328 0.0005 1.1051
60. B(H 46,C 3) 1.0907 -0.002453 -0.0001 1.0906
61. B(H 47,C 3) 1.0947 0.001217 0.0003 1.0950
62. B(H 48,C 4) 1.1001 0.008252 -0.0008 1.0993
63. B(H 49,C 4) 1.0908 -0.002784 0.0007 1.0915
64. B(H 50,C 7) 1.0909 -0.002859 0.0000 1.0909
65. B(H 51,C 7) 1.0973 0.006398 -0.0001 1.0973
66. B(H 52,C 8) 1.0902 -0.003187 0.0000 1.0902
67. B(H 53,C 8) 1.0952 0.001513 0.0001 1.0953
68. B(H 54,C 9) 1.0985 -0.001013 0.0001 1.0986
69. B(H 55,C 9) 1.0876 -0.001392 -0.0002 1.0873
70. B(H 56,C 12) 1.0960 -0.000119 -0.0001 1.0959
71. B(H 57,C 12) 1.0882 -0.001860 0.0001 1.0883
72. B(H 58,C 13) 1.0968 0.000486 0.0001 1.0969
73. B(H 59,C 13) 1.0926 -0.000591 -0.0001 1.0925
74. B(H 60,C 15) 1.0803 -0.000474 -0.0001 1.0803
75. B(H 61,C 16) 1.0808 -0.000240 -0.0000 1.0807
76. B(H 62,C 18) 1.0944 -0.000160 -0.0001 1.0944
77. B(H 63,C 18) 1.0941 0.000061 0.0000 1.0942
78. B(H 64,C 19) 1.0933 -0.000128 0.0001 1.0934
79. B(H 65,C 19) 1.0949 0.000214 -0.0001 1.0948
80. B(H 66,C 21) 1.0811 -0.000535 -0.0001 1.0810
81. B(H 67,C 23) 1.0800 -0.000444 -0.0001 1.0798
82. B(H 68,C 25) 1.0807 -0.000043 -0.0001 1.0806
83. B(H 69,C 26) 1.0814 -0.000100 0.0000 1.0814
84. B(H 70,C 33) 1.1039 0.002431 0.0001 1.1040
85. A(C 1,C 0,C 27) 120.38 0.000284 0.01 120.39
86. A(C 27,C 0,H 43) 118.03 0.000121 -0.03 118.00
87. A(C 1,C 0,H 43) 121.35 -0.000648 0.03 121.38
88. A(C 0,C 1,C 2) 118.87 0.001590 -0.04 118.83
89. A(C 0,C 1,H 44) 122.39 -0.000972 0.11 122.49
90. A(C 2,C 1,H 44) 118.59 -0.000812 0.01 118.61
91. A(C 33,C 2,H 45) 104.99 0.002345 -0.70 104.29
92. A(C 3,C 2,C 33) 112.05 0.000029 0.40 112.45
93. A(C 1,C 2,H 45) 108.32 0.000182 0.20 108.53
94. A(C 1,C 2,C 33) 106.50 -0.003624 0.35 106.85
95. A(C 1,C 2,C 3) 116.87 0.006083 -0.26 116.60
96. A(C 3,C 2,H 45) 107.44 -0.005213 -0.06 107.38
97. A(C 2,C 3,C 4) 108.27 0.003687 0.18 108.45
98. A(C 4,C 3,H 46) 112.19 -0.004693 0.33 112.51
99. A(C 2,C 3,H 47) 109.80 -0.000662 0.17 109.97
100. A(C 4,C 3,H 47) 107.94 0.001385 -0.35 107.59
101. A(C 2,C 3,H 46) 110.12 -0.000911 -0.29 109.84
102. A(H 46,C 3,H 47) 108.49 0.001247 -0.04 108.45
103. A(C 3,C 4,H 48) 110.46 -0.001303 0.55 111.01
104. A(C 3,C 4,H 49) 111.08 0.001967 -0.26 110.82
105. A(C 5,C 4,H 48) 114.85 0.013035 0.63 115.48
106. A(C 3,C 4,C 5) 103.64 -0.008643 -0.17 103.47
107. A(H 48,C 4,H 49) 110.47 0.000400 0.25 110.72
108. A(C 5,C 4,H 49) 106.10 -0.005961 -1.11 104.99
109. A(C 4,C 5,C 6) 122.96 -0.001537 -0.91 122.05
110. A(C 4,C 5,C 32) 117.19 -0.004381 1.64 118.83
111. A(C 6,C 5,C 32) 112.81 0.004553 -0.03 112.78
112. A(C 7,C 6,C 35) 114.81 -0.002827 0.91 115.72
113. A(C 5,C 6,C 35) 116.72 0.008317 0.65 117.36
114. A(C 5,C 6,C 7) 125.18 -0.006274 -0.32 124.86
115. A(C 6,C 7,H 51) 116.86 0.011659 0.16 117.02
116. A(C 8,C 7,H 50) 108.43 0.001458 -0.00 108.43
117. A(C 6,C 7,H 50) 109.90 -0.001673 -0.05 109.85
118. A(C 6,C 7,C 8) 98.91 -0.013643 -0.06 98.85
119. A(H 50,C 7,H 51) 108.99 -0.002105 -0.05 108.94
120. A(C 8,C 7,H 51) 113.20 0.003236 0.02 113.22
121. A(C 7,C 8,C 9) 112.04 0.006199 0.16 112.19
122. A(C 9,C 8,H 52) 109.05 -0.001109 -0.08 108.97
123. A(C 7,C 8,H 52) 110.82 -0.006312 -0.08 110.74
124. A(C 9,C 8,H 53) 109.62 -0.001131 0.01 109.63
125. A(H 52,C 8,H 53) 107.99 0.001629 -0.04 107.96
126. A(C 7,C 8,H 53) 107.23 0.000645 0.02 107.25
127. A(C 8,C 9,H 55) 110.66 0.004652 -0.10 110.56
128. A(C 10,C 9,H 55) 115.16 -0.000618 -0.14 115.01
129. A(C 8,C 9,C 10) 112.66 -0.000888 0.10 112.76
130. A(C 10,C 9,H 54) 103.73 0.001314 0.19 103.93
131. A(C 8,C 9,H 54) 105.88 -0.006164 -0.02 105.86
132. A(H 54,C 9,H 55) 107.98 0.000904 -0.02 107.96
133. A(C 11,C 10,C 35) 119.06 0.000774 0.15 119.21
134. A(C 9,C 10,C 35) 116.41 -0.010018 0.09 116.50
135. A(C 9,C 10,C 11) 123.69 0.009042 0.16 123.85
136. A(C 10,C 11,C 37) 119.74 -0.007017 -0.05 119.68
137. A(C 12,C 11,C 37) 120.78 -0.000982 -0.03 120.76
138. A(C 10,C 11,C 12) 118.47 0.007831 -0.29 118.18
139. A(H 56,C 12,H 57) 107.61 0.001009 0.08 107.70
140. A(C 13,C 12,H 57) 108.20 -0.001833 -0.13 108.07
141. A(C 11,C 12,C 13) 116.06 0.001264 0.07 116.13
142. A(C 11,C 12,H 57) 110.52 0.001123 0.03 110.55
143. A(C 13,C 12,H 56) 108.50 -0.000962 0.00 108.50
144. A(C 11,C 12,H 56) 105.62 -0.000565 -0.06 105.56
145. A(C 12,C 13,C 14) 115.37 -0.000763 0.07 115.44
146. A(H 58,C 13,H 59) 106.41 -0.000103 -0.01 106.40
147. A(C 12,C 13,H 59) 108.50 -0.000044 -0.04 108.46
148. A(C 14,C 13,H 59) 108.95 0.000605 0.12 109.07
149. A(C 14,C 13,H 58) 107.01 -0.000247 -0.14 106.87
150. A(C 12,C 13,H 58) 110.24 0.000600 -0.01 110.22
151. A(C 13,C 14,C 15) 117.47 0.000141 -0.02 117.45
152. A(C 15,C 14,C 38) 119.95 0.001185 0.01 119.96
153. A(C 13,C 14,C 38) 122.55 -0.001315 0.00 122.55
154. A(C 14,C 15,C 16) 120.60 -0.001459 -0.02 120.58
155. A(C 16,C 15,H 60) 120.07 0.000522 0.03 120.10
156. A(C 14,C 15,H 60) 119.33 0.000935 -0.02 119.31
157. A(C 15,C 16,H 61) 120.10 0.000682 0.03 120.13
158. A(C 17,C 16,H 61) 119.27 0.000425 -0.03 119.24
159. A(C 15,C 16,C 17) 120.62 -0.001109 0.00 120.63
160. A(C 18,C 17,C 39) 123.58 0.001244 0.06 123.64
161. A(C 16,C 17,C 39) 119.56 0.000883 -0.00 119.56
162. A(C 16,C 17,C 18) 116.85 -0.002129 -0.05 116.80
163. A(C 19,C 18,H 62) 109.46 0.000089 0.08 109.54
164. A(C 19,C 18,H 63) 109.53 -0.000330 -0.08 109.46
165. A(H 62,C 18,H 63) 106.26 0.000067 0.00 106.26
166. A(C 17,C 18,H 63) 107.71 -0.000158 -0.06 107.64
167. A(C 17,C 18,H 62) 107.27 0.000017 0.05 107.32
168. A(C 17,C 18,C 19) 116.15 0.000303 0.00 116.15
169. A(C 20,C 19,H 65) 107.30 0.000146 0.07 107.37
170. A(C 20,C 19,H 64) 107.83 -0.000021 -0.07 107.76
171. A(C 18,C 19,C 20) 116.00 -0.000006 -0.00 116.00
172. A(C 18,C 19,H 64) 109.45 -0.000319 -0.05 109.40
173. A(H 64,C 19,H 65) 106.22 -0.000084 -0.02 106.21
174. A(C 18,C 19,H 65) 109.59 0.000281 0.06 109.65
175. A(C 19,C 20,C 21) 116.94 -0.004390 -0.11 116.83
176. A(C 21,C 20,C 40) 120.02 0.002418 -0.03 119.99
177. A(C 19,C 20,C 40) 123.02 0.001975 0.15 123.16
178. A(C 20,C 21,C 22) 122.16 0.000381 -0.01 122.15
179. A(C 22,C 21,H 66) 118.17 -0.000248 0.02 118.19
180. A(C 20,C 21,H 66) 119.64 -0.000145 -0.01 119.63
181. A(C 21,C 22,C 23) 120.13 -0.005037 -0.15 119.98
182. A(C 23,C 22,C 42) 121.11 0.004524 0.06 121.17
183. A(C 21,C 22,C 42) 118.68 0.000480 0.08 118.77
184. A(C 22,C 23,C 24) 120.80 -0.000616 -0.09 120.71
185. A(C 24,C 23,H 67) 119.74 0.000314 0.04 119.77
186. A(C 22,C 23,H 67) 119.25 0.000196 0.02 119.27
187. A(C 23,C 24,C 29) 119.40 -0.000204 0.09 119.49
188. A(C 23,C 24,C 25) 121.20 -0.001276 -0.20 121.00
189. A(C 25,C 24,C 29) 119.24 0.001413 0.09 119.33
190. A(C 24,C 25,C 26) 120.78 -0.000830 -0.10 120.67
191. A(C 26,C 25,H 68) 120.63 0.000177 0.06 120.69
192. A(C 24,C 25,H 68) 118.46 0.000583 0.04 118.50
193. A(C 25,C 26,C 27) 120.35 -0.000480 0.01 120.36
194. A(C 27,C 26,H 69) 119.50 0.001365 0.02 119.52
195. A(C 25,C 26,H 69) 120.14 -0.000895 -0.03 120.10
196. A(C 26,C 27,C 28) 119.07 -0.000858 0.08 119.15
197. A(C 0,C 27,C 28) 117.86 -0.004511 0.12 117.99
198. A(C 0,C 27,C 26) 122.68 0.005222 -0.13 122.55
199. A(C 29,C 28,C 33) 122.01 -0.003657 0.10 122.11
200. A(C 27,C 28,C 33) 116.15 0.001839 0.04 116.19
201. A(C 27,C 28,C 29) 121.29 0.001479 -0.17 121.12
202. A(C 28,C 29,C 30) 120.85 -0.001384 -0.02 120.83
203. A(C 24,C 29,C 30) 120.42 0.002233 -0.01 120.42
204. A(C 24,C 29,C 28) 118.23 -0.001070 0.00 118.23
205. A(C 31,C 30,C 42) 119.88 -0.002032 -0.02 119.86
206. A(C 29,C 30,C 42) 118.63 -0.002388 -0.14 118.49
207. A(C 29,C 30,C 31) 121.11 0.004462 0.13 121.23
208. A(C 32,C 31,C 34) 121.92 0.007157 -0.04 121.88
209. A(C 30,C 31,C 34) 118.39 -0.000415 -0.05 118.34
210. A(C 30,C 31,C 32) 119.22 -0.006742 0.03 119.25
211. A(C 31,C 32,C 33) 122.91 0.006806 0.03 122.94
212. A(C 5,C 32,C 33) 117.22 0.004942 -0.21 117.01
213. A(C 5,C 32,C 31) 110.34 -0.016056 0.23 110.57
214. A(C 28,C 33,C 32) 112.92 -0.000195 -0.09 112.83
215. A(C 2,C 33,C 32) 111.74 -0.003229 -0.32 111.42
216. A(C 2,C 33,C 28) 105.20 -0.002092 0.06 105.26
217. A(C 32,C 33,H 70) 108.70 -0.000639 -0.04 108.66
218. A(C 28,C 33,H 70) 108.79 0.002517 -0.16 108.63
219. A(C 2,C 33,H 70) 109.39 0.003938 0.57 109.96
220. A(C 35,C 34,C 36) 117.82 -0.004193 -0.10 117.72
221. A(C 31,C 34,C 36) 120.54 -0.002889 0.10 120.64
222. A(C 31,C 34,C 35) 121.25 0.007182 0.07 121.32
223. A(C 10,C 35,C 34) 121.16 0.007127 0.20 121.36
224. A(C 6,C 35,C 34) 111.00 -0.020731 -0.18 110.82
225. A(C 6,C 35,C 10) 124.01 0.011930 0.15 124.16
226. A(C 37,C 36,C 41) 120.03 -0.002435 0.00 120.03
227. A(C 34,C 36,C 41) 119.75 -0.001703 -0.09 119.67
228. A(C 34,C 36,C 37) 120.19 0.004080 0.06 120.25
229. A(C 36,C 37,C 38) 118.78 -0.000621 -0.06 118.72
230. A(C 11,C 37,C 38) 121.01 0.002119 0.09 121.11
231. A(C 11,C 37,C 36) 119.61 -0.001648 0.01 119.62
232. A(C 37,C 38,C 39) 120.20 -0.000218 0.05 120.24
233. A(C 14,C 38,C 39) 119.24 0.000408 -0.01 119.23
234. A(C 14,C 38,C 37) 120.34 -0.000256 -0.03 120.32
235. A(C 38,C 39,C 40) 120.10 0.001247 0.02 120.12
236. A(C 17,C 39,C 40) 119.78 -0.001345 -0.02 119.76
237. A(C 17,C 39,C 38) 119.87 0.000074 0.01 119.88
238. A(C 39,C 40,C 41) 120.02 0.002665 -0.02 120.00
239. A(C 20,C 40,C 41) 119.68 -0.000433 0.03 119.70
240. A(C 20,C 40,C 39) 120.16 -0.002242 -0.00 120.16
241. A(C 40,C 41,C 42) 120.19 -0.003374 0.01 120.20
242. A(C 36,C 41,C 42) 119.32 0.003959 -0.05 119.27
243. A(C 36,C 41,C 40) 120.42 -0.000628 0.04 120.46
244. A(C 30,C 42,C 41) 121.64 0.003101 0.06 121.70
245. A(C 22,C 42,C 41) 119.14 0.000468 -0.10 119.04
246. A(C 22,C 42,C 30) 119.21 -0.003574 0.03 119.25
247. D(C 2,C 1,C 0,C 27) 2.01 0.000635 -0.24 1.77
248. D(H 44,C 1,C 0,C 27) -173.47 0.003578 -1.09 -174.56
249. D(H 44,C 1,C 0,H 43) 0.73 0.000711 -0.84 -0.11
250. D(C 2,C 1,C 0,H 43) 176.21 -0.002232 0.01 176.22
251. D(C 3,C 2,C 1,H 44) -17.20 0.002365 1.51 -15.68
252. D(C 33,C 2,C 1,C 0) 41.06 0.003749 0.05 41.11
253. D(C 33,C 2,C 1,H 44) -143.28 0.000906 0.87 -142.41
254. D(H 45,C 2,C 1,H 44) 104.25 -0.000128 1.42 105.67
255. D(H 45,C 2,C 1,C 0) -71.40 0.002715 0.59 -70.81
256. D(C 3,C 2,C 1,C 0) 167.15 0.005208 0.69 167.84
257. D(H 46,C 3,C 2,C 33) 174.21 -0.001803 -0.94 173.27
258. D(C 4,C 3,C 2,C 33) -62.80 -0.005789 -0.60 -63.40
259. D(C 4,C 3,C 2,C 1) 173.92 -0.005756 -1.23 172.70
260. D(H 47,C 3,C 2,C 33) 54.81 -0.002362 -0.83 53.98
261. D(H 46,C 3,C 2,C 1) 50.93 -0.001770 -1.57 49.36
262. D(H 47,C 3,C 2,H 45) 169.63 -0.002607 -1.49 168.14
263. D(C 4,C 3,C 2,H 45) 52.01 -0.006034 -1.26 50.75
264. D(H 47,C 3,C 2,C 1) -68.46 -0.002329 -1.46 -69.92
265. D(H 46,C 3,C 2,H 45) -70.98 -0.002048 -1.60 -72.58
266. D(H 48,C 4,C 3,C 2) -57.53 -0.001237 -2.12 -59.66
267. D(C 5,C 4,C 3,C 2) 65.98 0.008386 -1.22 64.76
268. D(H 48,C 4,C 3,H 47) -176.34 -0.003249 -2.23 -178.57
269. D(H 49,C 4,C 3,C 2) 179.52 -0.002200 -2.67 176.85
270. D(H 49,C 4,C 3,H 46) -58.75 -0.003830 -2.70 -61.45
271. D(H 49,C 4,C 3,H 47) 60.72 -0.004212 -2.78 57.94
272. D(C 5,C 4,C 3,H 46) -172.29 0.006757 -1.25 -173.54
273. D(C 5,C 4,C 3,H 47) -52.82 0.006374 -1.33 -54.15
274. D(H 48,C 4,C 3,H 46) 64.20 -0.002866 -2.16 62.04
275. D(C 6,C 5,C 4,H 48) -86.61 -0.002763 0.90 -85.70
276. D(C 6,C 5,C 4,H 49) 35.72 0.001663 0.81 36.53
277. D(C 6,C 5,C 4,C 3) 152.81 -0.002509 0.06 152.86
278. D(C 32,C 5,C 4,H 48) 61.88 -0.004246 2.37 64.24
279. D(C 32,C 5,C 4,H 49) -175.80 0.000179 2.28 -173.52
280. D(C 32,C 5,C 4,C 3) -58.71 -0.003992 1.52 -57.19
281. D(C 35,C 6,C 5,C 4) 87.74 -0.023916 2.40 90.15
282. D(C 35,C 6,C 5,C 32) -61.96 -0.020069 0.55 -61.41
283. D(C 7,C 6,C 5,C 4) -113.90 -0.026707 5.46 -108.44
284. D(C 7,C 6,C 5,C 32) 96.39 -0.022860 3.60 100.00
285. D(H 51,C 7,C 6,C 35) 60.92 -0.001583 1.11 62.04
286. D(H 50,C 7,C 6,C 5) 27.05 0.003926 -1.83 25.23
287. D(C 8,C 7,C 6,C 35) -60.83 -0.001906 1.05 -59.78
288. D(C 8,C 7,C 6,C 5) 140.45 -0.001306 -1.91 138.54
289. D(H 51,C 7,C 6,C 5) -97.79 -0.000983 -1.84 -99.63
290. D(H 50,C 7,C 6,C 35) -174.23 0.003326 1.13 -173.10
291. D(H 53,C 8,C 7,H 51) -175.35 -0.002790 -0.64 -175.99
292. D(H 53,C 8,C 7,H 50) 63.58 -0.003242 -0.59 63.00
293. D(H 52,C 8,C 7,H 51) 67.01 -0.001664 -0.57 66.44
294. D(H 52,C 8,C 7,C 6) -168.61 0.005231 -0.42 -169.02
295. D(H 52,C 8,C 7,H 50) -54.06 -0.002115 -0.51 -54.57
296. D(C 9,C 8,C 7,H 51) -55.04 -0.000071 -0.53 -55.56
297. D(H 53,C 8,C 7,C 6) -50.96 0.004105 -0.49 -51.45
298. D(C 9,C 8,C 7,H 50) -176.10 -0.000523 -0.47 -176.57
299. D(C 9,C 8,C 7,C 6) 69.35 0.006823 -0.37 68.98
300. D(H 55,C 9,C 8,H 53) -58.07 -0.002626 0.39 -57.68
301. D(H 55,C 9,C 8,C 7) -176.98 -0.006596 0.26 -176.72
302. D(H 55,C 9,C 8,H 52) 59.97 -0.001964 0.30 60.27
303. D(H 54,C 9,C 8,H 52) -56.79 -0.001913 0.38 -56.41
304. D(H 54,C 9,C 8,H 53) -174.82 -0.002576 0.47 -174.36
305. D(C 10,C 9,C 8,H 53) 72.46 -0.000181 0.20 72.66
306. D(H 54,C 9,C 8,C 7) 66.26 -0.006545 0.34 66.60
307. D(C 10,C 9,C 8,H 52) -169.51 0.000481 0.12 -169.39
308. D(C 10,C 9,C 8,C 7) -46.46 -0.004151 0.07 -46.39
309. D(C 11,C 10,C 9,C 8) 179.17 -0.008557 0.43 179.60
310. D(C 11,C 10,C 9,H 54) 65.14 -0.001656 0.31 65.45
311. D(C 35,C 10,C 9,H 55) 137.98 -0.001969 -1.16 136.83
312. D(C 35,C 10,C 9,C 8) 9.78 -0.007222 -1.01 8.77
313. D(C 11,C 10,C 9,H 55) -52.62 -0.003304 0.28 -52.34
314. D(C 35,C 10,C 9,H 54) -104.25 -0.000321 -1.13 -105.39
315. D(C 37,C 11,C 10,C 35) 4.60 0.000901 -2.33 2.28
316. D(C 37,C 11,C 10,C 9) -164.52 0.003307 -3.77 -168.30
317. D(C 12,C 11,C 10,C 35) -163.99 0.001930 -0.67 -164.67
318. D(C 12,C 11,C 10,C 9) 26.88 0.004337 -2.12 24.76
319. D(H 57,C 12,C 11,C 37) 146.55 -0.000172 -0.72 145.83
320. D(H 57,C 12,C 11,C 10) -44.98 -0.001910 -2.31 -47.29
321. D(H 56,C 12,C 11,C 37) -97.34 0.001258 -0.64 -97.98
322. D(H 56,C 12,C 11,C 10) 71.14 -0.000481 -2.24 68.90
323. D(C 13,C 12,C 11,C 37) 22.89 0.000395 -0.63 22.26
324. D(C 13,C 12,C 11,C 10) -168.64 -0.001343 -2.22 -170.86
325. D(H 59,C 13,C 12,H 56) -24.73 -0.000114 0.18 -24.55
326. D(H 58,C 13,C 12,H 57) -24.41 -0.000604 0.26 -24.16
327. D(H 58,C 13,C 12,H 56) -140.89 -0.000298 0.23 -140.66
328. D(H 58,C 13,C 12,C 11) 100.44 0.000323 0.25 100.69
329. D(H 59,C 13,C 12,C 11) -143.40 0.000506 0.20 -143.20
330. D(C 14,C 13,C 12,H 57) -145.73 -0.000196 0.39 -145.34
331. D(C 14,C 13,C 12,H 56) 97.79 0.000110 0.36 98.15
332. D(H 59,C 13,C 12,H 57) 91.74 -0.000420 0.21 91.96
333. D(C 14,C 13,C 12,C 11) -20.88 0.000730 0.38 -20.50
334. D(C 38,C 14,C 13,H 58) -113.53 -0.001500 0.06 -113.47
335. D(C 38,C 14,C 13,H 59) 131.80 -0.001551 0.08 131.88
336. D(C 15,C 14,C 13,H 58) 64.20 -0.001157 0.02 64.22
337. D(C 15,C 14,C 13,H 59) -50.47 -0.001208 0.04 -50.43
338. D(C 38,C 14,C 13,C 12) 9.52 -0.001426 -0.01 9.51
339. D(C 15,C 14,C 13,C 12) -172.75 -0.001083 -0.05 -172.80
340. D(H 60,C 15,C 14,C 38) 178.75 0.000127 0.01 178.76
341. D(H 60,C 15,C 14,C 13) 0.96 -0.000147 0.05 1.01
342. D(C 16,C 15,C 14,C 38) -2.16 -0.000002 -0.01 -2.17
343. D(C 16,C 15,C 14,C 13) -179.95 -0.000277 0.03 -179.92
344. D(H 61,C 16,C 15,C 14) -178.59 -0.000009 -0.10 -178.69
345. D(C 17,C 16,C 15,H 60) -178.42 -0.000026 0.03 -178.39
346. D(C 17,C 16,C 15,C 14) 2.50 0.000100 0.04 2.54
347. D(H 61,C 16,C 15,H 60) 0.49 -0.000135 -0.12 0.38
348. D(C 39,C 17,C 16,H 61) -178.36 -0.000017 0.05 -178.31
349. D(C 39,C 17,C 16,C 15) 0.55 -0.000122 -0.09 0.46
350. D(C 18,C 17,C 16,H 61) 2.37 0.000097 -0.00 2.36
351. D(C 18,C 17,C 16,C 15) -178.72 -0.000008 -0.15 -178.86
352. D(H 63,C 18,C 17,C 39) 130.88 0.000142 0.31 131.19
353. D(H 62,C 18,C 17,C 39) -115.10 0.000152 0.31 -114.79
354. D(H 62,C 18,C 17,C 16) 64.13 0.000028 0.37 64.51
355. D(H 63,C 18,C 17,C 16) -49.88 0.000019 0.37 -49.51
356. D(C 19,C 18,C 17,C 39) 7.67 0.000489 0.46 8.13
357. D(C 19,C 18,C 17,C 16) -173.10 0.000365 0.52 -172.58
358. D(H 65,C 19,C 18,H 63) 118.61 -0.000166 -1.12 117.49
359. D(H 65,C 19,C 18,C 17) -119.13 -0.000420 -1.26 -120.40
360. D(H 64,C 19,C 18,H 63) 2.50 -0.000043 -1.11 1.39
361. D(H 64,C 19,C 18,H 62) -113.63 0.000013 -1.12 -114.76
362. D(H 64,C 19,C 18,C 17) 124.76 -0.000297 -1.26 123.50
363. D(C 20,C 19,C 18,H 63) -119.74 0.000245 -0.98 -120.72
364. D(H 65,C 19,C 18,H 62) 2.48 -0.000110 -1.13 1.35
365. D(C 20,C 19,C 18,H 62) 124.12 0.000301 -0.99 123.14
366. D(C 20,C 19,C 18,C 17) 2.51 -0.000009 -1.12 1.39
367. D(C 40,C 20,C 19,H 65) 112.45 0.000198 1.34 113.79
368. D(C 40,C 20,C 19,H 64) -133.50 0.000163 1.33 -132.18
369. D(C 40,C 20,C 19,C 18) -10.41 -0.000278 1.20 -9.21
370. D(C 21,C 20,C 19,H 65) -65.83 0.000048 1.04 -64.79
371. D(C 21,C 20,C 19,H 64) 48.22 0.000012 1.03 49.24
372. D(C 21,C 20,C 19,C 18) 171.31 -0.000429 0.90 172.21
373. D(C 22,C 21,C 20,C 19) 174.40 -0.000663 0.18 174.57
374. D(H 66,C 21,C 20,C 40) 178.14 -0.000390 -0.25 177.89
375. D(H 66,C 21,C 20,C 19) -3.52 -0.000248 0.04 -3.48
376. D(C 22,C 21,C 20,C 40) -3.94 -0.000805 -0.12 -4.06
377. D(C 42,C 22,C 21,H 66) -180.00 0.000187 0.40 -179.60
378. D(C 42,C 22,C 21,C 20) 2.06 0.000595 0.27 2.32
379. D(C 23,C 22,C 21,H 66) 3.23 0.000688 0.41 3.64
380. D(C 23,C 22,C 21,C 20) -174.72 0.001095 0.28 -174.43
381. D(H 67,C 23,C 22,C 42) -179.21 0.000828 -0.34 -179.55
382. D(H 67,C 23,C 22,C 21) -2.51 0.000173 -0.37 -2.88
383. D(C 24,C 23,C 22,C 42) -4.55 -0.000471 -0.19 -4.73
384. D(C 24,C 23,C 22,C 21) 172.15 -0.001127 -0.21 171.94
385. D(C 29,C 24,C 23,H 67) -179.76 -0.000718 0.39 -179.37
386. D(C 29,C 24,C 23,C 22) 5.61 0.000594 0.24 5.85
387. D(C 25,C 24,C 23,H 67) 4.89 0.000185 0.57 5.46
388. D(C 25,C 24,C 23,C 22) -169.74 0.001497 0.42 -169.32
389. D(H 68,C 25,C 24,C 29) 175.72 -0.000335 -0.24 175.47
390. D(H 68,C 25,C 24,C 23) -8.92 -0.001311 -0.43 -9.35
391. D(C 26,C 25,C 24,C 29) -8.50 -0.001417 -0.23 -8.73
392. D(C 26,C 25,C 24,C 23) 166.86 -0.002393 -0.41 166.45
393. D(H 69,C 26,C 25,H 68) 1.86 0.000271 0.32 2.19
394. D(H 69,C 26,C 25,C 24) -173.83 0.001360 0.31 -173.52
395. D(C 27,C 26,C 25,H 68) -179.43 -0.000215 0.34 -179.09
396. D(C 27,C 26,C 25,C 24) 4.87 0.000875 0.33 5.20
397. D(C 28,C 27,C 26,H 69) -176.71 -0.000181 -0.07 -176.78
398. D(C 28,C 27,C 26,C 25) 4.58 0.000331 -0.10 4.48
399. D(C 0,C 27,C 26,H 69) 10.58 0.001548 -0.70 9.88
400. D(C 0,C 27,C 26,C 25) -168.13 0.002060 -0.72 -168.86
401. D(C 28,C 27,C 0,H 43) 165.57 0.000526 -0.06 165.51
402. D(C 28,C 27,C 0,C 1) -20.04 -0.002291 0.17 -19.87
403. D(C 26,C 27,C 0,H 43) -21.64 -0.000941 0.56 -21.08
404. D(C 26,C 27,C 0,C 1) 152.75 -0.003759 0.79 153.54
405. D(C 33,C 28,C 27,C 26) 177.82 0.001013 -0.30 177.52
406. D(C 33,C 28,C 27,C 0) -9.12 0.000066 0.27 -8.85
407. D(C 29,C 28,C 27,C 26) -10.59 -0.001839 -0.23 -10.83
408. D(C 29,C 28,C 27,C 0) 162.47 -0.002785 0.33 162.80
409. D(C 30,C 29,C 28,C 33) 6.05 0.000509 0.53 6.58
410. D(C 30,C 29,C 28,C 27) -165.05 0.003031 0.47 -164.57
411. D(C 24,C 29,C 28,C 33) 177.98 -0.001082 0.38 178.36
412. D(C 24,C 29,C 28,C 27) 6.89 0.001441 0.32 7.20
413. D(C 30,C 29,C 24,C 25) 174.54 -0.001701 -0.28 174.26
414. D(C 30,C 29,C 24,C 23) -0.90 -0.000691 -0.06 -0.96
415. D(C 28,C 29,C 24,C 25) 2.58 0.000184 -0.12 2.45
416. D(C 28,C 29,C 24,C 23) -172.87 0.001194 0.10 -172.77
417. D(C 42,C 30,C 29,C 28) 166.93 -0.001515 -0.34 166.59
418. D(C 42,C 30,C 29,C 24) -4.83 0.000384 -0.18 -5.01
419. D(C 31,C 30,C 29,C 28) -5.99 -0.001744 -0.12 -6.10
420. D(C 31,C 30,C 29,C 24) -177.74 0.000155 0.04 -177.70
421. D(C 34,C 31,C 30,C 42) -2.67 -0.000203 -0.32 -3.00
422. D(C 34,C 31,C 30,C 29) 170.15 0.000012 -0.58 169.57
423. D(C 32,C 31,C 30,C 42) -174.90 -0.000783 0.57 -174.33
424. D(C 32,C 31,C 30,C 29) -2.08 -0.000568 0.32 -1.76
425. D(C 33,C 32,C 31,C 34) -161.85 0.004027 -0.09 -161.94
426. D(C 33,C 32,C 31,C 30) 10.09 0.003966 -0.99 9.10
427. D(C 5,C 32,C 31,C 34) -16.66 -0.002203 0.01 -16.66
428. D(C 5,C 32,C 31,C 30) 155.28 -0.002264 -0.89 154.39
429. D(C 33,C 32,C 5,C 6) -164.12 0.000757 -0.59 -164.71
430. D(C 33,C 32,C 5,C 4) 44.29 0.003641 -1.42 42.87
431. D(C 31,C 32,C 5,C 6) 48.49 0.005298 -0.74 47.75
432. D(C 31,C 32,C 5,C 4) -103.10 0.008181 -1.57 -104.67
433. D(H 70,C 33,C 32,C 5) 86.66 0.005438 1.33 87.99
434. D(C 28,C 33,C 32,C 31) -9.53 -0.005108 1.31 -8.22
435. D(C 28,C 33,C 32,C 5) -152.52 0.008049 1.06 -151.46
436. D(C 2,C 33,C 32,C 5) -34.16 0.002987 0.86 -33.30
437. D(H 70,C 33,C 28,C 29) 122.11 0.002229 -1.26 120.85
438. D(H 70,C 33,C 28,C 27) -66.37 -0.000170 -1.26 -67.63
439. D(C 32,C 33,C 28,C 29) 1.34 0.001414 -1.05 0.29
440. D(C 32,C 33,C 28,C 27) 172.87 -0.000985 -1.05 171.81
441. D(C 2,C 33,C 28,C 29) -120.77 0.006914 -0.65 -121.42
442. D(C 2,C 33,C 28,C 27) 50.75 0.004515 -0.65 50.10
443. D(H 70,C 33,C 2,H 45) 167.00 -0.000613 0.60 167.60
444. D(H 70,C 33,C 2,C 3) -76.70 -0.005425 0.32 -76.38
445. D(H 70,C 33,C 2,C 1) 52.24 -0.000309 0.52 52.76
446. D(C 32,C 33,C 2,H 45) -72.59 -0.000852 0.73 -71.86
447. D(C 32,C 33,C 2,C 3) 43.72 -0.005664 0.45 44.17
448. D(C 2,C 33,C 32,C 31) 108.84 -0.010169 1.11 109.95
449. D(C 32,C 33,C 2,C 1) 172.66 -0.000548 0.65 173.31
450. D(C 28,C 33,C 2,H 45) 50.29 -0.004328 0.48 50.77
451. D(C 28,C 33,C 2,C 3) 166.59 -0.009140 0.20 166.79
452. D(H 70,C 33,C 32,C 31) -130.35 -0.007719 1.59 -128.76
453. D(C 28,C 33,C 2,C 1) -64.47 -0.004025 0.40 -64.07
454. D(C 36,C 34,C 31,C 32) 179.23 -0.000715 -0.34 178.89
455. D(C 36,C 34,C 31,C 30) 7.22 -0.000156 0.58 7.80
456. D(C 35,C 34,C 31,C 32) -8.14 -0.000089 0.19 -7.95
457. D(C 35,C 34,C 31,C 30) 179.85 0.000469 1.10 180.96
458. D(C 10,C 35,C 34,C 31) -159.66 0.001594 -0.64 -160.30
459. D(C 6,C 35,C 34,C 36) 171.94 0.000001 0.47 172.41
460. D(C 6,C 35,C 34,C 31) -0.89 -0.000671 -0.08 -0.97
461. D(C 34,C 35,C 10,C 11) -15.87 -0.004106 1.40 -14.46
462. D(C 34,C 35,C 10,C 9) 154.04 -0.004379 2.69 156.73
463. D(C 6,C 35,C 10,C 11) -171.80 0.005647 0.87 -170.94
464. D(C 6,C 35,C 10,C 9) -1.89 0.005374 2.15 0.26
465. D(C 34,C 35,C 6,C 7) -126.69 0.008589 -2.75 -129.43
466. D(C 34,C 35,C 6,C 5) 33.91 0.005015 -0.20 33.72
467. D(C 10,C 35,C 6,C 7) 31.36 0.004732 -2.16 29.21
468. D(C 10,C 35,C 34,C 36) 13.17 0.002266 -0.09 13.08
469. D(C 10,C 35,C 6,C 5) -168.04 0.001158 0.39 -167.64
470. D(C 41,C 36,C 34,C 35) 178.78 -0.000785 -1.09 177.69
471. D(C 41,C 36,C 34,C 31) -8.34 0.000640 -0.56 -8.90
472. D(C 37,C 36,C 34,C 35) 0.52 0.001440 -0.44 0.09
473. D(C 37,C 36,C 34,C 31) 173.41 0.002865 0.09 173.50
474. D(C 38,C 37,C 36,C 34) 177.39 -0.001857 -0.66 176.73
475. D(C 11,C 37,C 36,C 41) 170.38 -0.000543 0.21 170.59
476. D(C 11,C 37,C 36,C 34) -11.37 -0.002761 -0.44 -11.81
477. D(C 38,C 37,C 11,C 12) -11.87 -0.000645 0.44 -11.43
478. D(C 38,C 37,C 11,C 10) 179.80 -0.000588 2.06 181.85
479. D(C 36,C 37,C 11,C 12) 177.09 0.000536 0.23 177.31
480. D(C 38,C 37,C 36,C 41) -0.86 0.000361 -0.02 -0.88
481. D(C 36,C 37,C 11,C 10) 8.76 0.000592 1.84 10.60
482. D(C 39,C 38,C 37,C 36) -4.49 -0.000107 0.07 -4.42
483. D(C 39,C 38,C 37,C 11) -175.60 0.001157 -0.15 -175.75
484. D(C 14,C 38,C 37,C 36) 170.10 -0.000901 0.22 170.32
485. D(C 14,C 38,C 37,C 11) -1.02 0.000363 0.01 -1.01
486. D(C 39,C 38,C 14,C 15) -1.17 -0.000265 0.00 -1.17
487. D(C 39,C 38,C 14,C 13) 176.50 0.000061 -0.04 176.46
488. D(C 37,C 38,C 14,C 15) -175.81 0.000555 -0.15 -175.96
489. D(C 37,C 38,C 14,C 13) 1.87 0.000881 -0.20 1.67
490. D(C 40,C 39,C 38,C 14) -170.06 0.000657 -0.13 -170.18
491. D(C 17,C 39,C 38,C 37) 178.83 -0.000508 0.10 178.93
492. D(C 17,C 39,C 38,C 14) 4.18 0.000313 -0.05 4.13
493. D(C 40,C 39,C 17,C 18) -10.40 -0.000522 0.23 -10.17
494. D(C 40,C 39,C 17,C 16) 170.38 -0.000373 0.17 170.55
495. D(C 38,C 39,C 17,C 18) 175.34 -0.000328 0.15 175.48
496. D(C 40,C 39,C 38,C 37) 4.58 -0.000163 0.02 4.61
497. D(C 38,C 39,C 17,C 16) -3.88 -0.000180 0.09 -3.79
498. D(C 41,C 40,C 20,C 21) 2.35 -0.000066 -0.19 2.16
499. D(C 41,C 40,C 20,C 19) -175.88 -0.000109 -0.49 -176.38
500. D(C 39,C 40,C 20,C 21) -173.42 -0.000029 -0.23 -173.66
501. D(C 39,C 40,C 20,C 19) 8.35 -0.000072 -0.54 7.81
502. D(C 41,C 40,C 39,C 38) 0.75 0.000325 -0.17 0.57
503. D(C 41,C 40,C 39,C 17) -173.50 0.000588 -0.26 -173.76
504. D(C 20,C 40,C 39,C 38) 176.50 0.000155 -0.12 176.38
505. D(C 20,C 40,C 39,C 17) 2.26 0.000418 -0.21 2.05
506. D(C 42,C 41,C 40,C 39) 176.81 0.000639 0.40 177.22
507. D(C 42,C 41,C 40,C 20) 1.04 0.000886 0.36 1.40
508. D(C 36,C 41,C 40,C 39) -6.15 -0.000227 0.22 -5.93
509. D(C 36,C 41,C 40,C 20) 178.07 0.000020 0.17 178.25
510. D(C 42,C 41,C 36,C 37) -176.75 -0.001520 -0.31 -177.06
511. D(C 42,C 41,C 36,C 34) 4.99 0.000586 0.34 5.33
512. D(C 40,C 41,C 36,C 37) 6.19 -0.000447 -0.13 6.06
513. D(C 40,C 41,C 36,C 34) -172.07 0.001659 0.52 -171.54
514. D(C 30,C 42,C 41,C 36) -0.48 -0.000674 -0.11 -0.58
515. D(C 22,C 42,C 41,C 40) -2.85 -0.000954 -0.20 -3.06
516. D(C 22,C 42,C 41,C 36) -179.92 0.000035 -0.02 -179.95
517. D(C 41,C 42,C 30,C 31) -0.55 0.000974 0.12 -0.44
518. D(C 41,C 42,C 30,C 29) -173.56 0.000274 0.32 -173.23
519. D(C 22,C 42,C 30,C 31) 178.89 0.000286 0.03 178.92
520. D(C 22,C 42,C 30,C 29) 5.89 -0.000414 0.24 6.13
521. D(C 41,C 42,C 22,C 23) 178.10 -0.000554 -0.15 177.96
522. D(C 41,C 42,C 22,C 21) 1.36 0.000274 -0.10 1.26
523. D(C 30,C 42,C 22,C 23) -1.36 0.000101 -0.06 -1.41
524. D(C 30,C 42,C 41,C 40) 176.59 -0.001663 -0.29 176.31
525. D(C 30,C 42,C 22,C 21) -178.10 0.000929 -0.01 -178.11
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 27 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.931784 -2.375466 4.502699
C 5.848813 -1.431195 3.573279
C 7.110944 -0.797252 3.072269
C 6.993310 0.058481 1.826023
C 8.329124 0.749604 1.589715
C 9.270775 -0.396334 1.302309
C 10.479948 -0.228677 0.470023
C 10.643472 -0.769310 -0.893121
C 11.332815 0.433389 -1.543261
C 12.749782 0.642594 -1.009663
C 12.821237 0.560688 0.483903
C 14.020612 0.709597 1.228982
C 15.151661 1.496927 0.614343
C 16.486221 1.445740 1.354936
C 16.407460 1.046410 2.796827
C 17.569989 1.133226 3.549335
C 17.570867 0.781042 4.879187
C 16.424266 0.283563 5.478806
C 16.513709 -0.048537 6.940002
C 15.301843 -0.757605 7.545256
C 14.178721 -1.066712 6.597013
C 13.162312 -1.840852 7.076879
C 12.007173 -2.104764 6.326594
C 10.949458 -2.800983 6.900228
C 9.740359 -2.926013 6.234644
C 8.598241 -3.430174 6.890656
C 7.364208 -3.298887 6.334688
C 7.219625 -2.756367 5.048761
C 8.366387 -2.440511 4.308733
C 9.621489 -2.442550 4.896255
C 10.737002 -1.812989 4.249413
C 10.624850 -1.287271 2.948114
C 9.406442 -1.415250 2.258354
C 8.135539 -1.916319 2.915822
C 11.731015 -0.449365 2.430671
C 11.674640 0.130925 1.130869
C 12.916866 -0.321541 3.144478
C 14.036561 0.379302 2.571121
C 15.238371 0.556469 3.376365
C 15.261712 0.130537 4.720884
C 14.126740 -0.574909 5.279972
C 13.003758 -0.847020 4.478534
C 11.916832 -1.586841 5.002954
H 5.045805 -2.817264 4.936752
H 4.904379 -1.061513 3.205850
H 7.525068 -0.158368 3.873234
H 6.170910 0.765824 1.938987
H 6.789367 -0.573738 0.955559
H 8.601701 1.382443 2.446301
H 8.306973 1.334922 0.668680
H 9.665760 -0.899747 -1.359190
H 11.213827 -1.701193 -0.994659
H 11.375512 0.315645 -2.626233
H 10.722364 1.315891 -1.323511
H 13.330254 -0.225604 -1.350590
H 13.194861 1.534585 -1.443886
H 14.806892 2.536881 0.589830
H 15.323238 1.181102 -0.412895
H 17.164747 0.736753 0.864923
H 16.960319 2.427296 1.281781
H 18.475204 1.495507 3.084251
H 18.475395 0.871582 5.463694
H 16.695435 0.887947 7.476340
H 17.406635 -0.663719 7.086318
H 15.621729 -1.698440 8.001317
H 14.887194 -0.150344 8.356304
H 13.224220 -2.243766 8.078050
H 11.047736 -3.174043 7.908809
H 8.716858 -3.860605 7.874706
H 6.484748 -3.593561 6.890687
H 7.714624 -2.728785 2.298140
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.209447 -4.488981 8.508868
1 C 6.0000 0 12.011 11.052655 -2.704568 6.752518
2 C 6.0000 0 12.011 13.437737 -1.506587 5.805747
3 C 6.0000 0 12.011 13.215441 0.110514 3.450684
4 C 6.0000 0 12.011 15.739763 1.416546 3.004127
5 C 6.0000 0 12.011 17.519226 -0.748963 2.461008
6 C 6.0000 0 12.011 19.804231 -0.432136 0.888214
7 C 6.0000 0 12.011 20.113248 -1.453786 -1.687753
8 C 6.0000 0 12.011 21.415916 0.818987 -2.916341
9 C 6.0000 0 12.011 24.093597 1.214327 -1.907986
10 C 6.0000 0 12.011 24.228627 1.059547 0.914444
11 C 6.0000 0 12.011 26.495116 1.340944 2.322439
12 C 6.0000 0 12.011 28.632490 2.828782 1.160940
13 C 6.0000 0 12.011 31.154442 2.732053 2.560458
14 C 6.0000 0 12.011 31.005606 1.977429 5.285238
15 C 6.0000 0 12.011 33.202468 2.141487 6.707272
16 C 6.0000 0 12.011 33.204126 1.475955 9.220328
17 C 6.0000 0 12.011 31.037365 0.535857 10.353443
18 C 6.0000 0 12.011 31.206387 -0.091723 13.114702
19 C 6.0000 0 12.011 28.916293 -1.431666 14.258467
20 C 6.0000 0 12.011 26.793899 -2.015794 12.466548
21 C 6.0000 0 12.011 24.873166 -3.478706 13.373363
22 C 6.0000 0 12.011 22.690269 -3.977427 11.955531
23 C 6.0000 0 12.011 20.691477 -5.293091 13.039541
24 C 6.0000 0 12.011 18.406612 -5.529362 11.781770
25 C 6.0000 0 12.011 16.248320 -6.482090 13.021453
26 C 6.0000 0 12.011 13.916336 -6.233993 11.970825
27 C 6.0000 0 12.011 13.643114 -5.208780 9.540776
28 C 6.0000 0 12.011 15.810180 -4.611897 8.142326
29 C 6.0000 0 12.011 18.181980 -4.615750 9.252580
30 C 6.0000 0 12.011 20.289993 -3.426052 8.030226
31 C 6.0000 0 12.011 20.078056 -2.432590 5.571128
32 C 6.0000 0 12.011 17.775600 -2.674434 4.267671
33 C 6.0000 0 12.011 15.373940 -3.621318 5.510106
34 C 6.0000 0 12.011 22.168406 -0.849177 4.593303
35 C 6.0000 0 12.011 22.061872 0.247412 2.137034
36 C 6.0000 0 12.011 24.409339 -0.607624 5.942202
37 C 6.0000 0 12.011 26.525255 0.716777 4.858714
38 C 6.0000 0 12.011 28.796348 1.051575 6.380405
39 C 6.0000 0 12.011 28.840456 0.246679 8.921177
40 C 6.0000 0 12.011 26.695670 -1.086421 9.977701
41 C 6.0000 0 12.011 24.573541 -1.600636 8.463204
42 C 6.0000 0 12.011 22.519548 -2.998695 9.454213
43 H 1.0000 0 1.008 9.535189 -5.323857 9.329109
44 H 1.0000 0 1.008 9.267934 -2.005968 6.058179
45 H 1.0000 0 1.008 14.220318 -0.299273 7.319351
46 H 1.0000 0 1.008 11.661330 1.447198 3.664155
47 H 1.0000 0 1.008 12.830044 -1.084208 1.805744
48 H 1.0000 0 1.008 16.254858 2.612439 4.622839
49 H 1.0000 0 1.008 15.697904 2.522637 1.263623
50 H 1.0000 0 1.008 18.265640 -1.700275 -2.568497
51 H 1.0000 0 1.008 21.191062 -3.214789 -1.879634
52 H 1.0000 0 1.008 21.496603 0.596483 -4.962861
53 H 1.0000 0 1.008 20.262332 2.486673 -2.501073
54 H 1.0000 0 1.008 25.190530 -0.426330 -2.552246
55 H 1.0000 0 1.008 24.934674 2.899945 -2.728549
56 H 1.0000 0 1.008 27.980971 4.794010 1.114617
57 H 1.0000 0 1.008 28.956723 2.231960 -0.780258
58 H 1.0000 0 1.008 32.436672 1.392261 1.634467
59 H 1.0000 0 1.008 32.050359 4.586926 2.422214
60 H 1.0000 0 1.008 34.913075 2.826099 5.828391
61 H 1.0000 0 1.008 34.913436 1.647051 10.324886
62 H 1.0000 0 1.008 31.549799 1.677977 14.128234
63 H 1.0000 0 1.008 32.893774 -1.254246 13.391201
64 H 1.0000 0 1.008 29.520790 -3.209587 15.120297
65 H 1.0000 0 1.008 28.132719 -0.284108 15.791126
66 H 1.0000 0 1.008 24.990154 -4.240104 15.265302
67 H 1.0000 0 1.008 20.877196 -5.998072 14.945483
68 H 1.0000 0 1.008 16.472475 -7.295487 14.881037
69 H 1.0000 0 1.008 12.254398 -6.790845 13.021511
70 H 1.0000 0 1.008 14.578526 -5.156656 4.342854
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:31.071
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.50653596398898
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3304407 -0.108330E+03 0.124E-01 0.41 0.0 T
2 -108.3283337 0.210698E-02 0.169E-01 0.41 1.0 T
3 -108.3277755 0.558225E-03 0.192E-01 0.42 1.0 T
4 -108.3304221 -0.264662E-02 0.286E-02 0.41 1.0 T
5 -108.3305251 -0.102912E-03 0.743E-03 0.41 1.6 T
6 -108.3305298 -0.472061E-05 0.268E-03 0.41 4.4 T
7 -108.3305300 -0.193834E-06 0.184E-03 0.41 6.4 T
8 -108.3305300 -0.589456E-07 0.750E-04 0.41 15.8 T
9 -108.3305301 -0.382117E-07 0.254E-04 0.41 46.6 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6524603 -17.7543
... ... ... ...
94 2.0000 -0.3820316 -10.3956
95 2.0000 -0.3793542 -10.3228
96 2.0000 -0.3718152 -10.1176
97 2.0000 -0.3653215 -9.9409
98 2.0000 -0.3606970 -9.8151
99 2.0000 -0.3371080 -9.1732
100 1.9993 -0.3106474 -8.4531 (HOMO)
101 0.0007 -0.2956026 -8.0438 (LUMO)
102 -0.2668402 -7.2611
103 -0.2429602 -6.6113
104 -0.2313842 -6.2963
105 -0.2271036 -6.1798
... ... ...
200 0.7607294 20.7005
-------------------------------------------------------------
HL-Gap 0.0150448 Eh 0.4094 eV
Fermi-level -0.3031250 Eh -8.2485 eV
SCC (total) 0 d, 0 h, 0 min, 0.174 sec
SCC setup ... 0 min, 0.001 sec ( 0.393%)
Dispersion ... 0 min, 0.002 sec ( 1.262%)
classical contributions ... 0 min, 0.000 sec ( 0.224%)
integral evaluation ... 0 min, 0.024 sec ( 13.631%)
iterations ... 0 min, 0.063 sec ( 36.201%)
molecular gradient ... 0 min, 0.081 sec ( 46.651%)
printout ... 0 min, 0.003 sec ( 1.612%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.416948164162 Eh ::
:: gradient norm 0.148417442327 Eh/a0 ::
:: HOMO-LUMO gap 0.409390708971 eV ::
::.................................................::
:: SCC energy -108.330530062847 Eh ::
:: -> isotropic ES 0.006035323358 Eh ::
:: -> anisotropic ES 0.012082355683 Eh ::
:: -> anisotropic XC 0.047946013047 Eh ::
:: -> dispersion -0.113531239958 Eh ::
:: repulsion energy 1.913250647884 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.416948164162 Eh |
| GRADIENT NORM 0.148417442327 Eh/α |
| HOMO-LUMO GAP 0.409390708971 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:31.277
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.206 sec
* cpu-time: 0 d, 0 h, 0 min, 0.205 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.174 sec
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.416948164160
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.416948164 Eh
Current gradient norm .... 0.148417442 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 .... 0.025690467
Lowest eigenvalues of augmented Hessian:
-1.187404778 -0.018479599 0.000075982 0.007910707 0.009819236
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 2.237455863
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0516161137 RMS(Int)= 0.2728825855
Iter 1: RMS(Cart)= 0.0012222210 RMS(Int)= 0.0004302075
Iter 2: RMS(Cart)= 0.0000514512 RMS(Int)= 0.0000179065
Iter 3: RMS(Cart)= 0.0000027096 RMS(Int)= 0.0000011469
Iter 4: RMS(Cart)= 0.0000001318 RMS(Int)= 0.0000000570
Iter 5: RMS(Cart)= 0.0000000071 RMS(Int)= 0.0000000034
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0055214932 0.0000050000 NO
RMS gradient 0.0049564920 0.0001000000 NO
MAX gradient 0.0379202363 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0942558933 0.0040000000 NO
........................................................
Max(Bonds) 0.0056 Max(Angles) 1.45
Max(Dihed) 5.40 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) 1.3275 -0.006263 -0.0005 1.3270
2. B(C 2,C 1) 1.4986 -0.000663 -0.0007 1.4979
3. B(C 3,C 2) 1.5163 -0.004664 -0.0001 1.5163
4. B(C 4,C 3) 1.5225 -0.001461 -0.0008 1.5217
5. B(C 5,C 4) 1.5108 0.003062 0.0005 1.5113
6. B(C 6,C 5) 1.4775 0.009560 0.0011 1.4786
7. B(C 7,C 6) 1.4755 -0.012910 0.0003 1.4758
8. B(C 8,C 7) 1.5311 -0.006697 -0.0003 1.5308
9. B(C 9,C 8) 1.5285 0.001280 0.0014 1.5299
10. B(C 10,C 9) 1.4975 -0.008491 -0.0002 1.4973
11. B(C 11,C 10) 1.4198 0.028964 0.0002 1.4200
12. B(C 12,C 11) 1.5090 0.004254 0.0003 1.5093
13. B(C 13,C 12) 1.5271 -0.000596 0.0002 1.5273
14. B(C 14,C 13) 1.4982 -0.002181 -0.0002 1.4981
15. B(C 15,C 14) 1.3875 0.004906 0.0002 1.3877
16. B(C 16,C 15) 1.3757 -0.008682 -0.0002 1.3755
17. B(C 17,C 16) 1.3863 0.003496 0.0002 1.3864
18. B(C 18,C 17) 1.5011 -0.001275 -0.0000 1.5011
19. B(C 19,C 18) 1.5290 -0.001872 -0.0000 1.5289
20. B(C 20,C 19) 1.5020 -0.001528 0.0001 1.5022
21. B(C 21,C 20) 1.3648 -0.002588 -0.0001 1.3647
22. B(C 22,C 21) 1.4025 -0.009929 -0.0001 1.4023
23. B(C 23,C 22) 1.3902 -0.000372 -0.0005 1.3897
24. B(C 24,C 23) 1.3858 -0.008601 -0.0004 1.3855
25. B(C 25,C 24) 1.4103 -0.002721 -0.0002 1.4101
26. B(C 26,C 25) 1.3598 -0.004672 -0.0003 1.3595
27. B(C 27,C 26) 1.4032 -0.001103 -0.0002 1.4029
28. B(C 27,C 0) 1.4498 -0.003175 -0.0005 1.4493
29. B(C 28,C 27) 1.4009 0.001796 0.0007 1.4016
30. B(C 29,C 28) 1.3858 -0.011577 0.0002 1.3860
31. B(C 29,C 24) 1.4280 0.000204 0.0002 1.4282
32. B(C 30,C 29) 1.4350 0.004810 0.0005 1.4355
33. B(C 31,C 30) 1.4080 -0.006888 -0.0012 1.4068
34. B(C 32,C 31) 1.4059 -0.020459 0.0019 1.4078
35. B(C 32,C 5) 1.4038 -0.000362 -0.0042 1.3996
36. B(C 33,C 32) 1.5161 0.000279 0.0026 1.5187
37. B(C 33,C 28) 1.5061 -0.004243 0.0015 1.5075
38. B(C 33,C 2) 1.5253 -0.006367 -0.0012 1.5241
39. B(C 34,C 31) 1.4810 0.037920 -0.0004 1.4807
40. B(C 35,C 34) 1.4246 -0.011633 0.0006 1.4252
41. B(C 35,C 10) 1.3849 -0.019962 0.0003 1.3852
42. B(C 35,C 6) 1.4119 0.004886 -0.0056 1.4063
43. B(C 36,C 34) 1.3900 -0.009416 -0.0002 1.3898
44. B(C 37,C 36) 1.4400 0.016486 0.0006 1.4406
45. B(C 37,C 11) 1.3823 -0.022064 0.0003 1.3826
46. B(C 38,C 37) 1.4574 0.012038 0.0002 1.4576
47. B(C 38,C 14) 1.3938 -0.006962 -0.0002 1.3936
48. B(C 39,C 38) 1.4106 -0.005703 -0.0001 1.4105
49. B(C 39,C 17) 1.3962 -0.004689 -0.0001 1.3961
50. B(C 40,C 39) 1.4486 0.010720 0.0001 1.4487
51. B(C 40,C 20) 1.4068 -0.005171 -0.0004 1.4064
52. B(C 41,C 40) 1.4062 0.001431 0.0002 1.4064
53. B(C 41,C 36) 1.4364 0.006609 0.0000 1.4365
54. B(C 42,C 41) 1.4155 0.002194 0.0001 1.4156
55. B(C 42,C 30) 1.4181 0.002176 0.0008 1.4189
56. B(C 42,C 22) 1.4242 0.000158 0.0000 1.4242
57. B(H 43,C 0) 1.0810 -0.000362 0.0000 1.0810
58. B(H 44,C 1) 1.0787 -0.000609 -0.0001 1.0787
59. B(H 45,C 2) 1.1051 0.000371 0.0004 1.1055
60. B(H 46,C 3) 1.0906 -0.002520 -0.0000 1.0906
61. B(H 47,C 3) 1.0950 0.001261 0.0002 1.0952
62. B(H 48,C 4) 1.0993 0.008319 -0.0010 1.0984
63. B(H 49,C 4) 1.0915 -0.002786 0.0007 1.0922
64. B(H 50,C 7) 1.0909 -0.002916 0.0000 1.0909
65. B(H 51,C 7) 1.0973 0.006444 -0.0002 1.0971
66. B(H 52,C 8) 1.0902 -0.003259 0.0001 1.0903
67. B(H 53,C 8) 1.0953 0.001566 0.0000 1.0953
68. B(H 54,C 9) 1.0986 -0.001034 0.0001 1.0987
69. B(H 55,C 9) 1.0873 -0.001559 -0.0000 1.0873
70. B(H 56,C 12) 1.0959 -0.000143 -0.0001 1.0958
71. B(H 57,C 12) 1.0883 -0.001960 0.0002 1.0885
72. B(H 58,C 13) 1.0969 0.000508 0.0001 1.0970
73. B(H 59,C 13) 1.0925 -0.000612 -0.0001 1.0925
74. B(H 60,C 15) 1.0803 -0.000507 -0.0000 1.0802
75. B(H 61,C 16) 1.0807 -0.000256 0.0000 1.0808
76. B(H 62,C 18) 1.0944 -0.000187 -0.0000 1.0944
77. B(H 63,C 18) 1.0942 0.000070 0.0000 1.0942
78. B(H 64,C 19) 1.0934 -0.000147 0.0001 1.0935
79. B(H 65,C 19) 1.0948 0.000227 -0.0001 1.0946
80. B(H 66,C 21) 1.0810 -0.000565 -0.0000 1.0809
81. B(H 67,C 23) 1.0798 -0.000459 -0.0001 1.0798
82. B(H 68,C 25) 1.0806 -0.000035 -0.0001 1.0805
83. B(H 69,C 26) 1.0814 -0.000086 0.0000 1.0814
84. B(H 70,C 33) 1.1040 0.002521 -0.0000 1.1040
85. A(C 1,C 0,C 27) 120.40 0.000368 0.00 120.41
86. A(C 27,C 0,H 43) 118.00 0.000083 -0.02 117.97
87. A(C 1,C 0,H 43) 121.37 -0.000689 0.04 121.41
88. A(C 0,C 1,C 2) 118.84 0.001521 -0.01 118.83
89. A(C 0,C 1,H 44) 122.48 -0.000845 0.07 122.55
90. A(C 2,C 1,H 44) 118.59 -0.000831 -0.00 118.59
91. A(C 33,C 2,H 45) 104.29 0.002174 -0.60 103.69
92. A(C 3,C 2,C 33) 112.45 -0.000173 0.38 112.83
93. A(C 1,C 2,H 45) 108.53 0.000195 0.19 108.72
94. A(C 1,C 2,C 33) 106.84 -0.003344 0.32 107.15
95. A(C 1,C 2,C 3) 116.63 0.005987 -0.27 116.36
96. A(C 3,C 2,H 45) 107.37 -0.005103 -0.08 107.29
97. A(C 2,C 3,C 4) 108.40 0.003713 0.16 108.56
98. A(C 4,C 3,H 46) 112.54 -0.004590 0.28 112.82
99. A(C 2,C 3,H 47) 110.00 -0.000737 0.20 110.20
100. A(C 4,C 3,H 47) 107.59 0.001255 -0.29 107.29
101. A(C 2,C 3,H 46) 109.84 -0.000831 -0.30 109.53
102. A(H 46,C 3,H 47) 108.44 0.001227 -0.04 108.40
103. A(C 3,C 4,H 48) 110.97 -0.001073 0.49 111.46
104. A(C 3,C 4,H 49) 110.89 0.001744 -0.21 110.68
105. A(C 5,C 4,H 48) 115.49 0.013212 0.56 116.04
106. A(C 3,C 4,C 5) 103.42 -0.008645 -0.15 103.27
107. A(H 48,C 4,H 49) 110.72 0.000754 0.14 110.87
108. A(C 5,C 4,H 49) 105.00 -0.006682 -0.96 104.05
109. A(C 4,C 5,C 6) 122.09 -0.001855 -0.85 121.24
110. A(C 4,C 5,C 32) 118.77 -0.003500 1.45 120.22
111. A(C 6,C 5,C 32) 112.76 0.003966 0.11 112.88
112. A(C 7,C 6,C 35) 115.59 -0.002270 0.69 116.29
113. A(C 5,C 6,C 35) 117.24 0.008400 0.52 117.77
114. A(C 5,C 6,C 7) 124.72 -0.006714 -0.31 124.40
115. A(C 6,C 7,H 51) 117.02 0.011763 0.08 117.10
116. A(C 8,C 7,H 50) 108.42 0.001212 0.08 108.50
117. A(C 6,C 7,H 50) 109.83 -0.001609 -0.04 109.79
118. A(C 6,C 7,C 8) 98.88 -0.013986 0.03 98.91
119. A(H 50,C 7,H 51) 108.95 -0.002135 -0.03 108.92
120. A(C 8,C 7,H 51) 113.19 0.003640 -0.10 113.09
121. A(C 7,C 8,C 9) 112.13 0.006478 0.12 112.24
122. A(C 9,C 8,H 52) 108.98 -0.001117 -0.09 108.90
123. A(C 7,C 8,H 52) 110.77 -0.006445 -0.03 110.74
124. A(C 9,C 8,H 53) 109.65 -0.001193 0.01 109.67
125. A(H 52,C 8,H 53) 107.95 0.001648 -0.05 107.89
126. A(C 7,C 8,H 53) 107.26 0.000529 0.03 107.30
127. A(C 8,C 9,H 55) 110.63 0.004593 -0.12 110.51
128. A(C 10,C 9,H 55) 115.06 -0.000330 -0.22 114.85
129. A(C 8,C 9,C 10) 112.64 -0.001221 0.13 112.77
130. A(C 10,C 9,H 54) 103.95 0.001344 0.25 104.20
131. A(C 8,C 9,H 54) 105.86 -0.006055 0.05 105.91
132. A(H 54,C 9,H 55) 107.94 0.000898 -0.07 107.88
133. A(C 11,C 10,C 35) 119.13 0.000518 0.07 119.19
134. A(C 9,C 10,C 35) 116.32 -0.010376 0.08 116.40
135. A(C 9,C 10,C 11) 123.92 0.009742 0.15 124.06
136. A(C 10,C 11,C 37) 119.62 -0.006921 -0.11 119.51
137. A(C 12,C 11,C 37) 120.77 -0.001348 0.01 120.78
138. A(C 10,C 11,C 12) 118.30 0.007998 -0.26 118.04
139. A(H 56,C 12,H 57) 107.69 0.001152 0.03 107.72
140. A(C 13,C 12,H 57) 108.07 -0.002102 -0.09 107.98
141. A(C 11,C 12,C 13) 116.10 0.001460 0.04 116.15
142. A(C 11,C 12,H 57) 110.56 0.001232 -0.02 110.55
143. A(C 13,C 12,H 56) 108.52 -0.001023 0.05 108.57
144. A(C 11,C 12,H 56) 105.57 -0.000675 -0.02 105.56
145. A(C 12,C 13,C 14) 115.45 -0.000768 0.06 115.51
146. A(H 58,C 13,H 59) 106.40 -0.000102 -0.01 106.40
147. A(C 12,C 13,H 59) 108.46 -0.000063 -0.01 108.45
148. A(C 14,C 13,H 59) 109.07 0.000649 0.10 109.17
149. A(C 14,C 13,H 58) 106.87 -0.000272 -0.12 106.75
150. A(C 12,C 13,H 58) 110.22 0.000606 -0.03 110.18
151. A(C 13,C 14,C 15) 117.47 0.000118 0.00 117.47
152. A(C 15,C 14,C 38) 119.95 0.001261 0.00 119.95
153. A(C 13,C 14,C 38) 122.54 -0.001366 -0.01 122.54
154. A(C 14,C 15,C 16) 120.58 -0.001487 -0.01 120.57
155. A(C 16,C 15,H 60) 120.10 0.000562 0.03 120.12
156. A(C 14,C 15,H 60) 119.31 0.000923 -0.01 119.30
157. A(C 15,C 16,H 61) 120.13 0.000750 0.02 120.14
158. A(C 17,C 16,H 61) 119.23 0.000393 -0.03 119.21
159. A(C 15,C 16,C 17) 120.63 -0.001146 0.01 120.64
160. A(C 18,C 17,C 39) 123.63 0.001343 0.04 123.66
161. A(C 16,C 17,C 39) 119.55 0.000879 -0.00 119.55
162. A(C 16,C 17,C 18) 116.82 -0.002223 -0.03 116.79
163. A(C 19,C 18,H 62) 109.54 0.000139 0.07 109.61
164. A(C 19,C 18,H 63) 109.46 -0.000346 -0.07 109.39
165. A(H 62,C 18,H 63) 106.26 0.000063 0.00 106.27
166. A(C 17,C 18,H 63) 107.65 -0.000157 -0.05 107.59
167. A(C 17,C 18,H 62) 107.31 0.000057 0.04 107.36
168. A(C 17,C 18,C 19) 116.15 0.000237 0.01 116.15
169. A(C 20,C 19,H 65) 107.38 0.000185 0.07 107.44
170. A(C 20,C 19,H 64) 107.76 -0.000008 -0.08 107.68
171. A(C 18,C 19,C 20) 115.99 -0.000088 0.01 116.00
172. A(C 18,C 19,H 64) 109.41 -0.000319 -0.04 109.37
173. A(H 64,C 19,H 65) 106.21 -0.000107 -0.01 106.19
174. A(C 18,C 19,H 65) 109.65 0.000336 0.05 109.69
175. A(C 19,C 20,C 21) 116.85 -0.004612 -0.08 116.77
176. A(C 21,C 20,C 40) 120.00 0.002454 -0.03 119.96
177. A(C 19,C 20,C 40) 123.14 0.002161 0.12 123.26
178. A(C 20,C 21,C 22) 122.14 0.000336 -0.00 122.14
179. A(C 22,C 21,H 66) 118.20 -0.000198 0.01 118.21
180. A(C 20,C 21,H 66) 119.63 -0.000150 -0.01 119.62
181. A(C 21,C 22,C 23) 120.01 -0.005399 -0.10 119.92
182. A(C 23,C 22,C 42) 121.16 0.004778 0.03 121.18
183. A(C 21,C 22,C 42) 118.75 0.000587 0.07 118.82
184. A(C 22,C 23,C 24) 120.72 -0.000750 -0.05 120.67
185. A(C 24,C 23,H 67) 119.79 0.000406 0.04 119.83
186. A(C 22,C 23,H 67) 119.29 0.000238 0.03 119.32
187. A(C 23,C 24,C 29) 119.49 -0.000046 0.06 119.55
188. A(C 23,C 24,C 25) 121.02 -0.001649 -0.15 120.88
189. A(C 25,C 24,C 29) 119.31 0.001617 0.07 119.38
190. A(C 24,C 25,C 26) 120.68 -0.000942 -0.08 120.60
191. A(C 26,C 25,H 68) 120.69 0.000219 0.06 120.75
192. A(C 24,C 25,H 68) 118.50 0.000649 0.03 118.53
193. A(C 25,C 26,C 27) 120.37 -0.000496 0.01 120.37
194. A(C 27,C 26,H 69) 119.52 0.001468 0.00 119.53
195. A(C 25,C 26,H 69) 120.10 -0.000983 -0.01 120.09
196. A(C 26,C 27,C 28) 119.14 -0.000824 0.08 119.22
197. A(C 0,C 27,C 28) 117.97 -0.004543 0.12 118.08
198. A(C 0,C 27,C 26) 122.57 0.005231 -0.13 122.44
199. A(C 29,C 28,C 33) 122.10 -0.003444 0.06 122.16
200. A(C 27,C 28,C 33) 116.20 0.001675 0.09 116.29
201. A(C 27,C 28,C 29) 121.14 0.001406 -0.14 121.00
202. A(C 28,C 29,C 30) 120.82 -0.001421 -0.01 120.81
203. A(C 24,C 29,C 30) 120.42 0.002318 -0.01 120.41
204. A(C 24,C 29,C 28) 118.25 -0.001139 0.00 118.25
205. A(C 31,C 30,C 42) 119.86 -0.002020 -0.01 119.85
206. A(C 29,C 30,C 42) 118.50 -0.002850 -0.09 118.41
207. A(C 29,C 30,C 31) 121.23 0.004899 0.09 121.32
208. A(C 32,C 31,C 34) 121.83 0.006864 -0.06 121.77
209. A(C 30,C 31,C 34) 118.34 -0.000084 -0.08 118.26
210. A(C 30,C 31,C 32) 119.24 -0.006834 0.03 119.27
211. A(C 31,C 32,C 33) 122.94 0.006719 0.04 122.98
212. A(C 5,C 32,C 33) 117.01 0.004167 -0.05 116.96
213. A(C 5,C 32,C 31) 110.60 -0.015413 0.23 110.83
214. A(C 28,C 33,C 32) 112.81 -0.000555 -0.05 112.76
215. A(C 2,C 33,C 32) 111.41 -0.002870 -0.39 111.03
216. A(C 2,C 33,C 28) 105.28 -0.002207 0.08 105.35
217. A(C 32,C 33,H 70) 108.68 -0.000714 0.01 108.68
218. A(C 28,C 33,H 70) 108.65 0.002607 -0.13 108.52
219. A(C 2,C 33,H 70) 109.95 0.004018 0.50 110.45
220. A(C 35,C 34,C 36) 117.70 -0.004131 -0.11 117.59
221. A(C 31,C 34,C 36) 120.65 -0.003022 0.12 120.77
222. A(C 31,C 34,C 35) 121.31 0.007257 0.08 121.39
223. A(C 10,C 35,C 34) 121.32 0.007103 0.21 121.54
224. A(C 6,C 35,C 34) 110.90 -0.020693 -0.12 110.79
225. A(C 6,C 35,C 10) 124.12 0.012031 0.09 124.21
226. A(C 37,C 36,C 41) 120.05 -0.002675 0.01 120.07
227. A(C 34,C 36,C 41) 119.66 -0.001769 -0.08 119.59
228. A(C 34,C 36,C 37) 120.24 0.004359 0.03 120.27
229. A(C 36,C 37,C 38) 118.71 -0.000712 -0.04 118.67
230. A(C 11,C 37,C 38) 121.13 0.002341 0.08 121.21
231. A(C 11,C 37,C 36) 119.60 -0.001787 0.02 119.62
232. A(C 37,C 38,C 39) 120.24 -0.000104 0.03 120.27
233. A(C 14,C 38,C 39) 119.25 0.000315 0.01 119.26
234. A(C 14,C 38,C 37) 120.31 -0.000279 -0.02 120.29
235. A(C 38,C 39,C 40) 120.13 0.001274 0.01 120.14
236. A(C 17,C 39,C 40) 119.75 -0.001466 0.00 119.76
237. A(C 17,C 39,C 38) 119.87 0.000163 -0.00 119.87
238. A(C 39,C 40,C 41) 120.00 0.002644 -0.02 119.98
239. A(C 20,C 40,C 41) 119.70 -0.000402 0.02 119.72
240. A(C 20,C 40,C 39) 120.17 -0.002252 0.01 120.18
241. A(C 40,C 41,C 42) 120.21 -0.003498 0.03 120.24
242. A(C 36,C 41,C 42) 119.26 0.003867 -0.06 119.20
243. A(C 36,C 41,C 40) 120.45 -0.000417 0.02 120.48
244. A(C 30,C 42,C 41) 121.69 0.003037 0.06 121.75
245. A(C 22,C 42,C 41) 119.06 0.000449 -0.09 118.96
246. A(C 22,C 42,C 30) 119.25 -0.003493 0.03 119.28
247. D(C 2,C 1,C 0,C 27) 1.77 0.000653 -0.20 1.57
248. D(H 44,C 1,C 0,C 27) -174.56 0.003545 -1.04 -175.60
249. D(H 44,C 1,C 0,H 43) -0.12 0.000624 -0.82 -0.94
250. D(C 2,C 1,C 0,H 43) 176.21 -0.002269 0.01 176.22
251. D(C 3,C 2,C 1,H 44) -15.69 0.002599 1.37 -14.32
252. D(C 33,C 2,C 1,C 0) 41.11 0.003963 -0.02 41.09
253. D(C 33,C 2,C 1,H 44) -142.41 0.001179 0.79 -141.63
254. D(H 45,C 2,C 1,H 44) 105.66 0.000203 1.24 106.90
255. D(H 45,C 2,C 1,C 0) -70.81 0.002987 0.44 -70.38
256. D(C 3,C 2,C 1,C 0) 167.84 0.005382 0.57 168.41
257. D(H 46,C 3,C 2,C 33) 173.28 -0.002038 -0.83 172.45
258. D(C 4,C 3,C 2,C 33) -63.39 -0.005835 -0.57 -63.97
259. D(C 4,C 3,C 2,C 1) 172.71 -0.006011 -1.14 171.58
260. D(H 47,C 3,C 2,C 33) 53.99 -0.002578 -0.72 53.27
261. D(H 46,C 3,C 2,C 1) 49.38 -0.002214 -1.39 47.99
262. D(H 47,C 3,C 2,H 45) 168.13 -0.003077 -1.29 166.84
263. D(C 4,C 3,C 2,H 45) 50.75 -0.006334 -1.14 49.61
264. D(H 47,C 3,C 2,C 1) -69.91 -0.002754 -1.28 -71.19
265. D(H 46,C 3,C 2,H 45) -72.58 -0.002538 -1.40 -73.98
266. D(H 48,C 4,C 3,C 2) -59.64 -0.001726 -2.00 -61.64
267. D(C 5,C 4,C 3,C 2) 64.78 0.008168 -1.18 63.60
268. D(H 48,C 4,C 3,H 47) -178.56 -0.003575 -2.16 -180.72
269. D(H 49,C 4,C 3,C 2) 176.86 -0.003174 -2.41 174.45
270. D(H 49,C 4,C 3,H 46) -61.45 -0.004619 -2.50 -63.95
271. D(H 49,C 4,C 3,H 47) 57.94 -0.005023 -2.57 55.37
272. D(C 5,C 4,C 3,H 46) -173.53 0.006724 -1.27 -174.81
273. D(C 5,C 4,C 3,H 47) -54.14 0.006320 -1.34 -55.48
274. D(H 48,C 4,C 3,H 46) 62.05 -0.003171 -2.09 59.96
275. D(C 6,C 5,C 4,H 48) -85.66 -0.002373 0.86 -84.80
276. D(C 6,C 5,C 4,H 49) 36.59 0.001848 0.67 37.26
277. D(C 6,C 5,C 4,C 3) 152.92 -0.002488 0.07 152.99
278. D(C 32,C 5,C 4,H 48) 64.24 -0.004281 2.41 66.65
279. D(C 32,C 5,C 4,H 49) -173.51 -0.000060 2.22 -171.29
280. D(C 32,C 5,C 4,C 3) -57.18 -0.004396 1.62 -55.57
281. D(C 35,C 6,C 5,C 4) 90.15 -0.023871 2.48 92.64
282. D(C 35,C 6,C 5,C 32) -61.37 -0.020141 0.64 -60.73
283. D(C 7,C 6,C 5,C 4) -108.43 -0.026220 5.40 -103.03
284. D(C 7,C 6,C 5,C 32) 100.04 -0.022490 3.56 103.60
285. D(H 51,C 7,C 6,C 35) 62.06 -0.001725 0.88 62.94
286. D(H 50,C 7,C 6,C 5) 25.22 0.003798 -1.99 23.23
287. D(C 8,C 7,C 6,C 35) -59.75 -0.002334 0.95 -58.80
288. D(C 8,C 7,C 6,C 5) 138.57 -0.001814 -1.92 136.65
289. D(H 51,C 7,C 6,C 5) -99.63 -0.001205 -1.98 -101.61
290. D(H 50,C 7,C 6,C 35) -173.09 0.003278 0.87 -172.22
291. D(H 53,C 8,C 7,H 51) -175.99 -0.002932 -0.61 -176.60
292. D(H 53,C 8,C 7,H 50) 63.01 -0.003430 -0.56 62.44
293. D(H 52,C 8,C 7,H 51) 66.43 -0.001689 -0.55 65.89
294. D(H 52,C 8,C 7,C 6) -169.02 0.005306 -0.49 -169.50
295. D(H 52,C 8,C 7,H 50) -54.57 -0.002187 -0.50 -55.07
296. D(C 9,C 8,C 7,H 51) -55.55 -0.000176 -0.51 -56.06
297. D(H 53,C 8,C 7,C 6) -51.44 0.004063 -0.55 -51.99
298. D(C 9,C 8,C 7,H 50) -176.56 -0.000674 -0.46 -177.02
299. D(C 9,C 8,C 7,C 6) 69.00 0.006819 -0.45 68.55
300. D(H 55,C 9,C 8,H 53) -57.68 -0.002594 0.81 -56.87
301. D(H 55,C 9,C 8,C 7) -176.72 -0.006574 0.69 -176.03
302. D(H 55,C 9,C 8,H 52) 60.28 -0.001948 0.70 60.98
303. D(H 54,C 9,C 8,H 52) -56.41 -0.001924 0.82 -55.59
304. D(H 54,C 9,C 8,H 53) -174.37 -0.002571 0.93 -173.45
305. D(C 10,C 9,C 8,H 53) 72.67 -0.000102 0.53 73.20
306. D(H 54,C 9,C 8,C 7) 66.59 -0.006550 0.80 67.39
307. D(C 10,C 9,C 8,H 52) -169.37 0.000545 0.42 -168.94
308. D(C 10,C 9,C 8,C 7) -46.37 -0.004082 0.41 -45.96
309. D(C 11,C 10,C 9,C 8) 179.54 -0.008331 0.12 179.66
310. D(C 11,C 10,C 9,H 54) 65.41 -0.001409 -0.13 65.28
311. D(C 35,C 10,C 9,H 55) 136.83 -0.002282 -1.53 135.30
312. D(C 35,C 10,C 9,C 8) 8.77 -0.007392 -1.31 7.46
313. D(C 11,C 10,C 9,H 55) -52.40 -0.003221 -0.10 -52.50
314. D(C 35,C 10,C 9,H 54) -105.35 -0.000470 -1.57 -106.92
315. D(C 37,C 11,C 10,C 35) 2.29 0.000568 -2.16 0.13
316. D(C 37,C 11,C 10,C 9) -168.23 0.002438 -3.64 -171.87
317. D(C 12,C 11,C 10,C 35) -164.74 0.002039 -0.85 -165.59
318. D(C 12,C 11,C 10,C 9) 24.74 0.003909 -2.33 22.41
319. D(H 57,C 12,C 11,C 37) 145.83 -0.000171 -0.80 145.03
320. D(H 57,C 12,C 11,C 10) -47.29 -0.002390 -2.10 -49.39
321. D(H 56,C 12,C 11,C 37) -97.97 0.001421 -0.78 -98.76
322. D(H 56,C 12,C 11,C 10) 68.90 -0.000799 -2.08 66.83
323. D(C 13,C 12,C 11,C 37) 22.27 0.000519 -0.70 21.57
324. D(C 13,C 12,C 11,C 10) -170.85 -0.001701 -1.99 -172.85
325. D(H 59,C 13,C 12,H 56) -24.55 -0.000253 0.11 -24.44
326. D(H 58,C 13,C 12,H 57) -24.15 -0.000741 0.15 -24.00
327. D(H 58,C 13,C 12,H 56) -140.67 -0.000429 0.14 -140.53
328. D(H 58,C 13,C 12,C 11) 100.69 0.000251 0.09 100.78
329. D(H 59,C 13,C 12,C 11) -143.19 0.000427 0.06 -143.14
330. D(C 14,C 13,C 12,H 57) -145.33 -0.000302 0.29 -145.04
331. D(C 14,C 13,C 12,H 56) 98.15 0.000010 0.28 98.43
332. D(H 59,C 13,C 12,H 57) 91.96 -0.000565 0.12 92.08
333. D(C 14,C 13,C 12,C 11) -20.49 0.000690 0.23 -20.26
334. D(C 38,C 14,C 13,H 58) -113.47 -0.001611 0.39 -113.09
335. D(C 38,C 14,C 13,H 59) 131.88 -0.001669 0.40 132.29
336. D(C 15,C 14,C 13,H 58) 64.21 -0.001228 0.31 64.52
337. D(C 15,C 14,C 13,H 59) -50.43 -0.001287 0.32 -50.11
338. D(C 38,C 14,C 13,C 12) 9.50 -0.001549 0.29 9.79
339. D(C 15,C 14,C 13,C 12) -172.81 -0.001166 0.21 -172.60
340. D(H 60,C 15,C 14,C 38) 178.76 0.000134 0.05 178.81
341. D(H 60,C 15,C 14,C 13) 1.01 -0.000175 0.13 1.14
342. D(C 16,C 15,C 14,C 38) -2.17 0.000018 0.05 -2.11
343. D(C 16,C 15,C 14,C 13) -179.91 -0.000291 0.13 -179.78
344. D(H 61,C 16,C 15,C 14) -178.69 -0.000062 -0.09 -178.78
345. D(C 17,C 16,C 15,H 60) -178.39 -0.000019 0.04 -178.35
346. D(C 17,C 16,C 15,C 14) 2.54 0.000095 0.04 2.58
347. D(H 61,C 16,C 15,H 60) 0.38 -0.000176 -0.09 0.29
348. D(C 39,C 17,C 16,H 61) -178.31 0.000002 -0.01 -178.32
349. D(C 39,C 17,C 16,C 15) 0.47 -0.000150 -0.13 0.33
350. D(C 18,C 17,C 16,H 61) 2.36 0.000078 -0.03 2.33
351. D(C 18,C 17,C 16,C 15) -178.86 -0.000074 -0.16 -179.01
352. D(H 63,C 18,C 17,C 39) 131.19 0.000047 0.38 131.58
353. D(H 62,C 18,C 17,C 39) -114.79 0.000072 0.38 -114.41
354. D(H 62,C 18,C 17,C 16) 64.51 -0.000013 0.41 64.91
355. D(H 63,C 18,C 17,C 16) -49.51 -0.000037 0.41 -49.11
356. D(C 19,C 18,C 17,C 39) 8.12 0.000461 0.51 8.64
357. D(C 19,C 18,C 17,C 16) -172.58 0.000377 0.54 -172.05
358. D(H 65,C 19,C 18,H 63) 117.49 -0.000117 -1.35 116.14
359. D(H 65,C 19,C 18,C 17) -120.39 -0.000431 -1.48 -121.87
360. D(H 64,C 19,C 18,H 63) 1.39 0.000002 -1.34 0.04
361. D(H 64,C 19,C 18,H 62) -114.75 0.000045 -1.35 -116.10
362. D(H 64,C 19,C 18,C 17) 123.51 -0.000312 -1.47 122.04
363. D(C 20,C 19,C 18,H 63) -120.72 0.000331 -1.22 -121.94
364. D(H 65,C 19,C 18,H 62) 1.35 -0.000075 -1.36 -0.01
365. D(C 20,C 19,C 18,H 62) 123.14 0.000373 -1.22 121.92
366. D(C 20,C 19,C 18,C 17) 1.40 0.000017 -1.34 0.06
367. D(C 40,C 20,C 19,H 65) 113.79 0.000231 1.59 115.39
368. D(C 40,C 20,C 19,H 64) -132.17 0.000194 1.57 -130.60
369. D(C 40,C 20,C 19,C 18) -9.20 -0.000293 1.47 -7.73
370. D(C 21,C 20,C 19,H 65) -64.78 0.000062 1.28 -63.50
371. D(C 21,C 20,C 19,H 64) 49.25 0.000026 1.26 50.51
372. D(C 21,C 20,C 19,C 18) 172.23 -0.000461 1.16 173.39
373. D(C 22,C 21,C 20,C 19) 174.56 -0.000724 0.25 174.80
374. D(H 66,C 21,C 20,C 40) 177.90 -0.000478 -0.17 177.73
375. D(H 66,C 21,C 20,C 19) -3.48 -0.000316 0.14 -3.34
376. D(C 22,C 21,C 20,C 40) -4.07 -0.000886 -0.06 -4.13
377. D(C 42,C 22,C 21,H 66) -179.60 0.000246 0.36 -179.25
378. D(C 42,C 22,C 21,C 20) 2.34 0.000648 0.25 2.59
379. D(C 23,C 22,C 21,H 66) 3.66 0.000752 0.38 4.05
380. D(C 23,C 22,C 21,C 20) -174.40 0.001154 0.28 -174.12
381. D(H 67,C 23,C 22,C 42) -179.53 0.000731 -0.05 -179.58
382. D(H 67,C 23,C 22,C 21) -2.88 0.000062 -0.08 -2.96
383. D(C 24,C 23,C 22,C 42) -4.75 -0.000590 -0.18 -4.92
384. D(C 24,C 23,C 22,C 21) 171.91 -0.001259 -0.21 171.70
385. D(C 29,C 24,C 23,H 67) -179.37 -0.000681 0.13 -179.24
386. D(C 29,C 24,C 23,C 22) 5.87 0.000656 0.26 6.12
387. D(C 25,C 24,C 23,H 67) 5.47 0.000301 0.27 5.74
388. D(C 25,C 24,C 23,C 22) -169.29 0.001638 0.39 -168.90
389. D(H 68,C 25,C 24,C 29) 175.47 -0.000421 -0.25 175.23
390. D(H 68,C 25,C 24,C 23) -9.36 -0.001481 -0.38 -9.75
391. D(C 26,C 25,C 24,C 29) -8.74 -0.001547 -0.14 -8.87
392. D(C 26,C 25,C 24,C 23) 166.43 -0.002607 -0.27 166.15
393. D(H 69,C 26,C 25,H 68) 2.19 0.000314 0.33 2.52
394. D(H 69,C 26,C 25,C 24) -173.51 0.001448 0.23 -173.28
395. D(C 27,C 26,C 25,H 68) -179.10 -0.000236 0.35 -178.74
396. D(C 27,C 26,C 25,C 24) 5.20 0.000898 0.25 5.45
397. D(C 28,C 27,C 26,H 69) -176.78 -0.000214 -0.07 -176.86
398. D(C 28,C 27,C 26,C 25) 4.49 0.000364 -0.10 4.40
399. D(C 0,C 27,C 26,H 69) 9.89 0.001492 -0.73 9.16
400. D(C 0,C 27,C 26,C 25) -168.83 0.002070 -0.75 -169.59
401. D(C 28,C 27,C 0,H 43) 165.51 0.000561 -0.07 165.44
402. D(C 28,C 27,C 0,C 1) -19.87 -0.002307 0.14 -19.73
403. D(C 26,C 27,C 0,H 43) -21.09 -0.000900 0.58 -20.52
404. D(C 26,C 27,C 0,C 1) 153.53 -0.003768 0.79 154.31
405. D(C 33,C 28,C 27,C 26) 177.53 0.001107 -0.33 177.20
406. D(C 33,C 28,C 27,C 0) -8.84 0.000122 0.27 -8.57
407. D(C 29,C 28,C 27,C 26) -10.85 -0.001910 -0.17 -11.01
408. D(C 29,C 28,C 27,C 0) 162.78 -0.002895 0.44 163.22
409. D(C 30,C 29,C 28,C 33) 6.58 0.000400 0.57 7.15
410. D(C 30,C 29,C 28,C 27) -164.55 0.003134 0.39 -164.16
411. D(C 24,C 29,C 28,C 33) 178.35 -0.001312 0.45 178.80
412. D(C 24,C 29,C 28,C 27) 7.23 0.001422 0.27 7.50
413. D(C 30,C 29,C 24,C 25) 174.28 -0.001744 -0.26 174.02
414. D(C 30,C 29,C 24,C 23) -0.96 -0.000621 -0.09 -1.05
415. D(C 28,C 29,C 24,C 25) 2.47 0.000279 -0.13 2.34
416. D(C 28,C 29,C 24,C 23) -172.76 0.001402 0.03 -172.73
417. D(C 42,C 30,C 29,C 28) 166.58 -0.001799 -0.25 166.32
418. D(C 42,C 30,C 29,C 24) -5.02 0.000242 -0.13 -5.15
419. D(C 31,C 30,C 29,C 28) -6.10 -0.001887 0.00 -6.10
420. D(C 31,C 30,C 29,C 24) -177.70 0.000154 0.13 -177.57
421. D(C 34,C 31,C 30,C 42) -2.99 -0.000192 -0.24 -3.24
422. D(C 34,C 31,C 30,C 29) 169.59 -0.000154 -0.50 169.08
423. D(C 32,C 31,C 30,C 42) -174.32 -0.000417 0.47 -173.85
424. D(C 32,C 31,C 30,C 29) -1.74 -0.000379 0.21 -1.53
425. D(C 33,C 32,C 31,C 34) -161.92 0.004289 -0.27 -162.19
426. D(C 33,C 32,C 31,C 30) 9.10 0.003842 -0.99 8.10
427. D(C 5,C 32,C 31,C 34) -16.66 -0.002589 0.11 -16.55
428. D(C 5,C 32,C 31,C 30) 154.35 -0.003036 -0.61 153.74
429. D(C 33,C 32,C 5,C 6) -164.62 0.000311 -0.40 -165.03
430. D(C 33,C 32,C 5,C 4) 42.81 0.003488 -1.45 41.37
431. D(C 31,C 32,C 5,C 6) 47.84 0.005203 -0.78 47.06
432. D(C 31,C 32,C 5,C 4) -104.72 0.008380 -1.83 -106.55
433. D(H 70,C 33,C 32,C 5) 88.02 0.005808 1.13 89.15
434. D(C 28,C 33,C 32,C 31) -8.21 -0.005088 1.45 -6.76
435. D(C 28,C 33,C 32,C 5) -151.43 0.008246 0.95 -150.49
436. D(C 2,C 33,C 32,C 5) -33.27 0.003089 0.76 -32.52
437. D(H 70,C 33,C 28,C 29) 120.84 0.002191 -1.32 119.53
438. D(H 70,C 33,C 28,C 27) -67.62 -0.000411 -1.19 -68.81
439. D(C 32,C 33,C 28,C 29) 0.28 0.001653 -1.21 -0.93
440. D(C 32,C 33,C 28,C 27) 171.81 -0.000949 -1.08 170.73
441. D(C 2,C 33,C 28,C 29) -121.42 0.006969 -0.76 -122.18
442. D(C 2,C 33,C 28,C 27) 50.12 0.004368 -0.63 49.49
443. D(H 70,C 33,C 2,H 45) 167.60 -0.000574 0.66 168.26
444. D(H 70,C 33,C 2,C 3) -76.39 -0.005439 0.39 -76.00
445. D(H 70,C 33,C 2,C 1) 52.78 -0.000368 0.57 53.35
446. D(C 32,C 33,C 2,H 45) -71.85 -0.000655 0.75 -71.11
447. D(C 32,C 33,C 2,C 3) 44.16 -0.005520 0.49 44.64
448. D(C 2,C 33,C 32,C 31) 109.94 -0.010244 1.26 111.20
449. D(C 32,C 33,C 2,C 1) 173.33 -0.000449 0.66 173.99
450. D(C 28,C 33,C 2,H 45) 50.74 -0.004394 0.52 51.27
451. D(C 28,C 33,C 2,C 3) 166.75 -0.009258 0.26 167.01
452. D(H 70,C 33,C 32,C 31) -128.76 -0.007526 1.63 -127.13
453. D(C 28,C 33,C 2,C 1) -64.08 -0.004187 0.44 -63.64
454. D(C 36,C 34,C 31,C 32) 178.87 -0.001120 -0.28 178.59
455. D(C 36,C 34,C 31,C 30) 7.77 -0.000083 0.44 8.21
456. D(C 35,C 34,C 31,C 32) -7.96 -0.000362 0.35 -7.61
457. D(C 35,C 34,C 31,C 30) -179.05 0.000674 1.06 -177.99
458. D(C 10,C 35,C 34,C 31) -160.27 0.001330 -0.80 -161.07
459. D(C 6,C 35,C 34,C 36) 172.40 -0.000009 0.34 172.74
460. D(C 6,C 35,C 34,C 31) -0.98 -0.000788 -0.29 -1.26
461. D(C 34,C 35,C 10,C 11) -14.45 -0.003821 1.45 -13.00
462. D(C 34,C 35,C 10,C 9) 156.78 -0.003746 2.78 159.57
463. D(C 6,C 35,C 10,C 11) -170.93 0.005605 0.93 -170.00
464. D(C 6,C 35,C 10,C 9) 0.30 0.005680 2.26 2.56
465. D(C 34,C 35,C 6,C 7) -129.43 0.008349 -2.66 -132.09
466. D(C 34,C 35,C 6,C 5) 33.68 0.005146 -0.11 33.56
467. D(C 10,C 35,C 6,C 7) 29.17 0.004651 -2.10 27.06
468. D(C 10,C 35,C 34,C 36) 13.10 0.002110 -0.17 12.93
469. D(C 10,C 35,C 6,C 5) -167.72 0.001449 0.44 -167.28
470. D(C 41,C 36,C 34,C 35) 177.69 -0.000928 -1.07 176.61
471. D(C 41,C 36,C 34,C 31) -8.90 0.000562 -0.45 -9.34
472. D(C 37,C 36,C 34,C 35) 0.09 0.001488 -0.46 -0.37
473. D(C 37,C 36,C 34,C 31) 173.51 0.002978 0.16 173.67
474. D(C 38,C 37,C 36,C 34) 176.71 -0.002132 -0.62 176.09
475. D(C 11,C 37,C 36,C 41) 170.60 -0.000707 0.38 170.98
476. D(C 11,C 37,C 36,C 34) -11.82 -0.003110 -0.22 -12.04
477. D(C 38,C 37,C 11,C 12) -11.46 -0.000811 0.62 -10.84
478. D(C 38,C 37,C 11,C 10) -178.17 -0.000509 1.94 -176.23
479. D(C 36,C 37,C 11,C 12) 177.28 0.000469 0.22 177.50
480. D(C 38,C 37,C 36,C 41) -0.87 0.000270 -0.02 -0.89
481. D(C 36,C 37,C 11,C 10) 10.57 0.000771 1.54 12.12
482. D(C 39,C 38,C 37,C 36) -4.41 -0.000050 0.08 -4.34
483. D(C 39,C 38,C 37,C 11) -175.75 0.001314 -0.33 -176.07
484. D(C 14,C 38,C 37,C 36) 170.32 -0.000898 0.34 170.66
485. D(C 14,C 38,C 37,C 11) -1.01 0.000466 -0.06 -1.08
486. D(C 39,C 38,C 14,C 15) -1.17 -0.000275 -0.05 -1.22
487. D(C 39,C 38,C 14,C 13) 176.46 0.000090 -0.13 176.32
488. D(C 37,C 38,C 14,C 15) -175.96 0.000587 -0.31 -176.27
489. D(C 37,C 38,C 14,C 13) 1.67 0.000951 -0.40 1.27
490. D(C 40,C 39,C 38,C 14) -170.19 0.000713 -0.22 -170.41
491. D(C 17,C 39,C 38,C 37) 178.93 -0.000574 0.21 179.14
492. D(C 17,C 39,C 38,C 14) 4.14 0.000296 -0.05 4.09
493. D(C 40,C 39,C 17,C 18) -10.17 -0.000515 0.34 -9.83
494. D(C 40,C 39,C 17,C 16) 170.55 -0.000408 0.31 170.87
495. D(C 38,C 39,C 17,C 18) 175.48 -0.000255 0.16 175.64
496. D(C 40,C 39,C 38,C 37) 4.60 -0.000156 0.04 4.64
497. D(C 38,C 39,C 17,C 16) -3.80 -0.000148 0.14 -3.66
498. D(C 41,C 40,C 20,C 21) 2.14 -0.000040 -0.23 1.91
499. D(C 41,C 40,C 20,C 19) -176.39 -0.000117 -0.55 -176.94
500. D(C 39,C 40,C 20,C 21) -173.68 0.000008 -0.33 -174.01
501. D(C 39,C 40,C 20,C 19) 7.79 -0.000069 -0.66 7.13
502. D(C 41,C 40,C 39,C 38) 0.58 0.000274 -0.21 0.36
503. D(C 41,C 40,C 39,C 17) -173.76 0.000599 -0.39 -174.15
504. D(C 20,C 40,C 39,C 38) 176.39 0.000098 -0.11 176.28
505. D(C 20,C 40,C 39,C 17) 2.05 0.000423 -0.29 1.77
506. D(C 42,C 41,C 40,C 39) 177.24 0.000661 0.44 177.68
507. D(C 42,C 41,C 40,C 20) 1.41 0.000915 0.34 1.75
508. D(C 36,C 41,C 40,C 39) -5.92 -0.000234 0.27 -5.65
509. D(C 36,C 41,C 40,C 20) 178.25 0.000021 0.17 178.42
510. D(C 42,C 41,C 36,C 37) -177.08 -0.001501 -0.32 -177.40
511. D(C 42,C 41,C 36,C 34) 5.33 0.000739 0.28 5.61
512. D(C 40,C 41,C 36,C 37) 6.05 -0.000384 -0.16 5.89
513. D(C 40,C 41,C 36,C 34) -171.55 0.001855 0.45 -171.10
514. D(C 30,C 42,C 41,C 36) -0.60 -0.000735 -0.10 -0.70
515. D(C 22,C 42,C 41,C 40) -3.06 -0.001013 -0.14 -3.21
516. D(C 22,C 42,C 41,C 36) -179.94 0.000002 0.02 -179.92
517. D(C 41,C 42,C 30,C 31) -0.43 0.000987 0.10 -0.33
518. D(C 41,C 42,C 30,C 29) -173.21 0.000377 0.34 -172.87
519. D(C 22,C 42,C 30,C 31) 178.91 0.000274 -0.03 178.88
520. D(C 22,C 42,C 30,C 29) 6.13 -0.000336 0.21 6.35
521. D(C 41,C 42,C 22,C 23) 177.95 -0.000561 -0.18 177.77
522. D(C 41,C 42,C 22,C 21) 1.25 0.000299 -0.14 1.11
523. D(C 30,C 42,C 22,C 23) -1.42 0.000115 -0.06 -1.47
524. D(C 30,C 42,C 41,C 40) 176.28 -0.001750 -0.27 176.02
525. D(C 30,C 42,C 22,C 21) -178.11 0.000974 -0.02 -178.13
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 28 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.933151 -2.358876 4.518515
C 5.852366 -1.437040 3.567063
C 7.115701 -0.819905 3.050285
C 6.991432 0.015985 1.791068
C 8.317905 0.720422 1.545377
C 9.277815 -0.422208 1.306442
C 10.490348 -0.245428 0.478544
C 10.626418 -0.722452 -0.911668
C 11.302577 0.509077 -1.520165
C 12.727962 0.702733 -0.999166
C 12.825580 0.549201 0.486823
C 14.034049 0.671972 1.222379
C 15.166658 1.454867 0.604273
C 16.497524 1.417223 1.352816
C 16.414388 1.030972 2.797940
C 17.572012 1.135137 3.556130
C 17.568905 0.792955 4.888450
C 16.424157 0.287692 5.485529
C 16.510501 -0.035641 6.948888
C 15.308266 -0.764336 7.550072
C 14.183526 -1.071385 6.602889
C 13.165487 -1.841452 7.085969
C 12.010734 -2.107627 6.335974
C 10.950158 -2.793802 6.915694
C 9.740349 -2.916295 6.251369
C 8.595188 -3.401474 6.916098
C 7.361593 -3.261077 6.361800
C 7.220289 -2.734066 5.069216
C 8.368370 -2.441092 4.320876
C 9.624038 -2.446858 4.907624
C 10.743604 -1.831010 4.253635
C 10.635649 -1.316473 2.948888
C 9.414086 -1.437115 2.260304
C 8.140963 -1.939503 2.917650
C 11.743292 -0.482730 2.429957
C 11.683875 0.106825 1.133959
C 12.930146 -0.354647 3.141320
C 14.049548 0.346056 2.565904
C 15.247030 0.534805 3.375200
C 15.266979 0.119242 4.722962
C 14.133499 -0.588170 5.283081
C 13.013504 -0.868452 4.480093
C 11.923581 -1.601901 5.007424
H 5.046537 -2.787756 4.964104
H 4.909494 -1.081943 3.181842
H 7.539824 -0.168482 3.836389
H 6.156602 0.710039 1.894826
H 6.799858 -0.628406 0.926487
H 8.571463 1.398489 2.371404
H 8.300819 1.255994 0.593665
H 9.639026 -0.833322 -1.362144
H 11.195323 -1.647191 -1.069256
H 11.330735 0.436716 -2.607689
H 10.692061 1.379480 -1.256639
H 13.310946 -0.139615 -1.396330
H 13.157062 1.620716 -1.393447
H 14.818446 2.493052 0.563338
H 15.346220 1.125149 -0.417469
H 17.180975 0.705135 0.874115
H 16.968393 2.399546 1.270482
H 18.475954 1.502965 3.092960
H 18.469429 0.895442 5.477162
H 16.673635 0.905964 7.482180
H 17.412766 -0.635213 7.102539
H 15.639428 -1.709187 7.989770
H 14.892663 -0.173855 8.372749
H 13.226721 -2.240344 8.088744
H 11.046401 -3.158305 7.927493
H 8.712277 -3.825295 7.903122
H 6.480036 -3.536768 6.924185
H 7.732395 -2.766665 2.311341
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.212030 -4.457629 8.538755
1 C 6.0000 0 12.011 11.059368 -2.715612 6.740772
2 C 6.0000 0 12.011 13.446726 -1.549395 5.764204
3 C 6.0000 0 12.011 13.211892 0.030208 3.384627
4 C 6.0000 0 12.011 15.718563 1.361400 2.920339
5 C 6.0000 0 12.011 17.532530 -0.797857 2.468817
6 C 6.0000 0 12.011 19.823884 -0.463791 0.904317
7 C 6.0000 0 12.011 20.081021 -1.365236 -1.722804
8 C 6.0000 0 12.011 21.358775 0.962017 -2.872696
9 C 6.0000 0 12.011 24.052362 1.327974 -1.888150
10 C 6.0000 0 12.011 24.236833 1.037840 0.919961
11 C 6.0000 0 12.011 26.520509 1.269844 2.309962
12 C 6.0000 0 12.011 28.660830 2.749300 1.141911
13 C 6.0000 0 12.011 31.175801 2.678163 2.556452
14 C 6.0000 0 12.011 31.018698 1.948255 5.287340
15 C 6.0000 0 12.011 33.206289 2.145097 6.720112
16 C 6.0000 0 12.011 33.200419 1.498468 9.237831
17 C 6.0000 0 12.011 31.037159 0.543658 10.366147
18 C 6.0000 0 12.011 31.200326 -0.067352 13.131495
19 C 6.0000 0 12.011 28.928430 -1.444386 14.267569
20 C 6.0000 0 12.011 26.802980 -2.024624 12.477652
21 C 6.0000 0 12.011 24.879165 -3.479839 13.390540
22 C 6.0000 0 12.011 22.696997 -3.982838 11.973255
23 C 6.0000 0 12.011 20.692800 -5.279521 13.068767
24 C 6.0000 0 12.011 18.406593 -5.511000 11.813375
25 C 6.0000 0 12.011 16.242551 -6.427854 13.069530
26 C 6.0000 0 12.011 13.911395 -6.162543 12.022059
27 C 6.0000 0 12.011 13.644370 -5.166636 9.579429
28 C 6.0000 0 12.011 15.813927 -4.612995 8.165272
29 C 6.0000 0 12.011 18.186797 -4.623891 9.274065
30 C 6.0000 0 12.011 20.302469 -3.460108 8.038206
31 C 6.0000 0 12.011 20.098464 -2.487773 5.572591
32 C 6.0000 0 12.011 17.790044 -2.715754 4.271356
33 C 6.0000 0 12.011 15.384190 -3.665130 5.513560
34 C 6.0000 0 12.011 22.191606 -0.912228 4.591953
35 C 6.0000 0 12.011 22.079324 0.201870 2.142871
36 C 6.0000 0 12.011 24.434435 -0.670186 5.936235
37 C 6.0000 0 12.011 26.549799 0.653951 4.848856
38 C 6.0000 0 12.011 28.812712 1.010635 6.378203
39 C 6.0000 0 12.011 28.850410 0.225334 8.925104
40 C 6.0000 0 12.011 26.708443 -1.111481 9.983576
41 C 6.0000 0 12.011 24.591958 -1.641137 8.466150
42 C 6.0000 0 12.011 22.532302 -3.027155 9.462659
43 H 1.0000 0 1.008 9.536573 -5.268095 9.380797
44 H 1.0000 0 1.008 9.277599 -2.044576 6.012810
45 H 1.0000 0 1.008 14.248203 -0.318385 7.249725
46 H 1.0000 0 1.008 11.634293 1.341780 3.580702
47 H 1.0000 0 1.008 12.849870 -1.187516 1.750806
48 H 1.0000 0 1.008 16.197717 2.642761 4.481303
49 H 1.0000 0 1.008 15.686274 2.373485 1.121864
50 H 1.0000 0 1.008 18.215120 -1.574751 -2.574079
51 H 1.0000 0 1.008 21.156094 -3.112740 -2.020601
52 H 1.0000 0 1.008 21.411986 0.825274 -4.927818
53 H 1.0000 0 1.008 20.205067 2.606839 -2.374703
54 H 1.0000 0 1.008 25.154043 -0.263835 -2.638681
55 H 1.0000 0 1.008 24.863244 3.062709 -2.633234
56 H 1.0000 0 1.008 28.002804 4.711186 1.064554
57 H 1.0000 0 1.008 29.000152 2.126224 -0.788902
58 H 1.0000 0 1.008 32.467338 1.332512 1.651839
59 H 1.0000 0 1.008 32.065616 4.534484 2.400862
60 H 1.0000 0 1.008 34.914492 2.840192 5.844848
61 H 1.0000 0 1.008 34.902162 1.692140 10.350336
62 H 1.0000 0 1.008 31.508603 1.712025 14.139270
63 H 1.0000 0 1.008 32.905359 -1.200379 13.421853
64 H 1.0000 0 1.008 29.554236 -3.229895 15.098477
65 H 1.0000 0 1.008 28.143055 -0.328538 15.822202
66 H 1.0000 0 1.008 24.994879 -4.233636 15.285511
67 H 1.0000 0 1.008 20.874673 -5.968332 14.980791
68 H 1.0000 0 1.008 16.463818 -7.228759 14.934737
69 H 1.0000 0 1.008 12.245493 -6.683523 13.084813
70 H 1.0000 0 1.008 14.612108 -5.228239 4.367802
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:32.034
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.38538697972879
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3375994 -0.108338E+03 0.119E-01 0.49 0.0 T
2 -108.3372353 0.364152E-03 0.916E-02 0.49 1.0 T
3 -108.3336921 0.354317E-02 0.220E-01 0.50 1.0 T
4 -108.3375732 -0.388106E-02 0.201E-02 0.49 1.0 T
5 -108.3376229 -0.497336E-04 0.566E-03 0.49 2.1 T
6 -108.3376258 -0.285455E-05 0.201E-03 0.49 5.9 T
7 -108.3376259 -0.156257E-06 0.117E-03 0.49 10.2 T
8 -108.3376260 -0.380308E-07 0.449E-04 0.49 26.4 T
9 -108.3376260 -0.125727E-07 0.156E-04 0.49 76.1 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6524852 -17.7550
... ... ... ...
94 2.0000 -0.3818518 -10.3907
95 2.0000 -0.3793194 -10.3218
96 2.0000 -0.3721834 -10.1276
97 2.0000 -0.3654938 -9.9456
98 2.0000 -0.3608094 -9.8181
99 2.0000 -0.3379213 -9.1953
100 1.9998 -0.3119097 -8.4875 (HOMO)
101 0.0002 -0.2939315 -7.9983 (LUMO)
102 -0.2653056 -7.2193
103 -0.2428669 -6.6087
104 -0.2311122 -6.2889
105 -0.2270423 -6.1781
... ... ...
200 0.7611041 20.7107
-------------------------------------------------------------
HL-Gap 0.0179781 Eh 0.4892 eV
Fermi-level -0.3029206 Eh -8.2429 eV
SCC (total) 0 d, 0 h, 0 min, 0.161 sec
SCC setup ... 0 min, 0.001 sec ( 0.392%)
Dispersion ... 0 min, 0.002 sec ( 1.009%)
classical contributions ... 0 min, 0.000 sec ( 0.221%)
integral evaluation ... 0 min, 0.021 sec ( 13.173%)
iterations ... 0 min, 0.062 sec ( 38.360%)
molecular gradient ... 0 min, 0.074 sec ( 46.305%)
printout ... 0 min, 0.001 sec ( 0.530%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.422871145101 Eh ::
:: gradient norm 0.149731957697 Eh/a0 ::
:: HOMO-LUMO gap 0.489209533430 eV ::
::.................................................::
:: SCC energy -108.337625983944 Eh ::
:: -> isotropic ES 0.006039907942 Eh ::
:: -> anisotropic ES 0.012092005681 Eh ::
:: -> anisotropic XC 0.047945166019 Eh ::
:: -> dispersion -0.113514432722 Eh ::
:: repulsion energy 1.914454640708 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.422871145101 Eh |
| GRADIENT NORM 0.149731957697 Eh/α |
| HOMO-LUMO GAP 0.489209533430 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:32.223
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.190 sec
* cpu-time: 0 d, 0 h, 0 min, 0.189 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.161 sec
* cpu-time: 0 d, 0 h, 0 min, 0.161 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.422871145100
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.422871145 Eh
Current gradient norm .... 0.149731958 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 .... 0.025710734
Lowest eigenvalues of augmented Hessian:
-1.190190593 -0.020801602 -0.000004682 0.007919964 0.009753915
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 2.966584677
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0519168117 RMS(Int)= 0.0130897863
Iter 1: RMS(Cart)= 0.0011796294 RMS(Int)= 0.0004183690
Iter 2: RMS(Cart)= 0.0000491783 RMS(Int)= 0.0000178251
Iter 3: RMS(Cart)= 0.0000025812 RMS(Int)= 0.0000011081
Iter 4: RMS(Cart)= 0.0000001261 RMS(Int)= 0.0000000575
Iter 5: RMS(Cart)= 0.0000000069 RMS(Int)= 0.0000000033
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0059229809 0.0000050000 NO
RMS gradient 0.0049825028 0.0001000000 NO
MAX gradient 0.0377142787 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0933098502 0.0040000000 NO
........................................................
Max(Bonds) 0.0044 Max(Angles) 1.26
Max(Dihed) 5.35 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) 1.3272 -0.006250 -0.0003 1.3270
2. B(C 2,C 1) 1.4980 -0.000741 -0.0005 1.4975
3. B(C 3,C 2) 1.5165 -0.004873 0.0002 1.5167
4. B(C 4,C 3) 1.5219 -0.001515 -0.0003 1.5215
5. B(C 5,C 4) 1.5113 0.002953 0.0006 1.5120
6. B(C 6,C 5) 1.4788 0.012091 -0.0017 1.4771
7. B(C 7,C 6) 1.4761 -0.012755 0.0002 1.4763
8. B(C 8,C 7) 1.5311 -0.006756 0.0001 1.5312
9. B(C 9,C 8) 1.5299 0.001488 0.0013 1.5312
10. B(C 10,C 9) 1.4971 -0.008328 -0.0002 1.4968
11. B(C 11,C 10) 1.4200 0.029868 -0.0007 1.4194
12. B(C 12,C 11) 1.5092 0.004396 0.0001 1.5093
13. B(C 13,C 12) 1.5274 -0.000556 0.0001 1.5275
14. B(C 14,C 13) 1.4982 -0.002250 -0.0001 1.4981
15. B(C 15,C 14) 1.3877 0.005018 0.0000 1.3877
16. B(C 16,C 15) 1.3756 -0.008756 0.0000 1.3756
17. B(C 17,C 16) 1.3864 0.003524 0.0001 1.3865
18. B(C 18,C 17) 1.5011 -0.001291 -0.0000 1.5011
19. B(C 19,C 18) 1.5290 -0.001879 -0.0000 1.5290
20. B(C 20,C 19) 1.5022 -0.001533 0.0002 1.5023
21. B(C 21,C 20) 1.3648 -0.002547 -0.0001 1.3647
22. B(C 22,C 21) 1.4024 -0.010041 0.0002 1.4026
23. B(C 23,C 22) 1.3899 -0.000493 -0.0003 1.3896
24. B(C 24,C 23) 1.3856 -0.008748 -0.0000 1.3856
25. B(C 25,C 24) 1.4102 -0.002815 0.0000 1.4102
26. B(C 26,C 25) 1.3597 -0.004641 -0.0002 1.3595
27. B(C 27,C 26) 1.4030 -0.001239 -0.0000 1.4030
28. B(C 27,C 0) 1.4494 -0.003252 -0.0002 1.4492
29. B(C 28,C 27) 1.4014 0.002181 0.0001 1.4015
30. B(C 29,C 28) 1.3860 -0.011837 0.0007 1.3867
31. B(C 29,C 24) 1.4281 0.000293 0.0001 1.4282
32. B(C 30,C 29) 1.4354 0.005186 0.0001 1.4355
33. B(C 31,C 30) 1.4067 -0.007950 -0.0001 1.4066
34. B(C 32,C 31) 1.4075 -0.019802 0.0012 1.4086
35. B(C 32,C 5) 1.3995 -0.001940 -0.0032 1.3962
36. B(C 33,C 32) 1.5183 0.000847 0.0015 1.5198
37. B(C 33,C 28) 1.5074 -0.004116 0.0011 1.5085
38. B(C 33,C 2) 1.5239 -0.006551 -0.0008 1.5231
39. B(C 34,C 31) 1.4803 0.037714 -0.0008 1.4795
40. B(C 35,C 34) 1.4250 -0.010917 0.0004 1.4254
41. B(C 35,C 10) 1.3849 -0.019725 0.0002 1.3851
42. B(C 35,C 6) 1.4065 0.003715 -0.0044 1.4021
43. B(C 36,C 34) 1.3896 -0.009636 0.0002 1.3898
44. B(C 37,C 36) 1.4405 0.016758 -0.0001 1.4405
45. B(C 37,C 11) 1.3826 -0.022210 0.0007 1.3832
46. B(C 38,C 37) 1.4576 0.012367 -0.0003 1.4573
47. B(C 38,C 14) 1.3936 -0.007086 -0.0000 1.3936
48. B(C 39,C 38) 1.4105 -0.005703 -0.0000 1.4105
49. B(C 39,C 17) 1.3960 -0.004728 -0.0000 1.3960
50. B(C 40,C 39) 1.4488 0.010718 -0.0000 1.4488
51. B(C 40,C 20) 1.4064 -0.005469 -0.0001 1.4063
52. B(C 41,C 40) 1.4063 0.001654 -0.0000 1.4063
53. B(C 41,C 36) 1.4364 0.006683 -0.0001 1.4363
54. B(C 42,C 41) 1.4156 0.001941 0.0004 1.4160
55. B(C 42,C 30) 1.4188 0.002447 0.0004 1.4192
56. B(C 42,C 22) 1.4242 0.000179 0.0000 1.4243
57. B(H 43,C 0) 1.0810 -0.000355 -0.0000 1.0810
58. B(H 44,C 1) 1.0787 -0.000628 -0.0000 1.0786
59. B(H 45,C 2) 1.1055 0.000414 0.0004 1.1059
60. B(H 46,C 3) 1.0906 -0.002525 0.0001 1.0907
61. B(H 47,C 3) 1.0952 0.001295 0.0001 1.0953
62. B(H 48,C 4) 1.0984 0.008220 -0.0010 1.0973
63. B(H 49,C 4) 1.0922 -0.002737 0.0007 1.0928
64. B(H 50,C 7) 1.0909 -0.002847 -0.0001 1.0909
65. B(H 51,C 7) 1.0971 0.006438 -0.0003 1.0968
66. B(H 52,C 8) 1.0903 -0.003241 0.0002 1.0904
67. B(H 53,C 8) 1.0953 0.001570 -0.0000 1.0953
68. B(H 54,C 9) 1.0987 -0.000995 0.0001 1.0988
69. B(H 55,C 9) 1.0873 -0.001643 0.0001 1.0875
70. B(H 56,C 12) 1.0958 -0.000157 -0.0001 1.0957
71. B(H 57,C 12) 1.0885 -0.001985 0.0003 1.0888
72. B(H 58,C 13) 1.0970 0.000508 0.0001 1.0970
73. B(H 59,C 13) 1.0925 -0.000609 -0.0000 1.0924
74. B(H 60,C 15) 1.0802 -0.000513 0.0000 1.0803
75. B(H 61,C 16) 1.0808 -0.000258 0.0000 1.0808
76. B(H 62,C 18) 1.0944 -0.000202 0.0000 1.0944
77. B(H 63,C 18) 1.0942 0.000078 -0.0000 1.0941
78. B(H 64,C 19) 1.0935 -0.000162 0.0001 1.0936
79. B(H 65,C 19) 1.0946 0.000237 -0.0002 1.0945
80. B(H 66,C 21) 1.0809 -0.000577 -0.0000 1.0809
81. B(H 67,C 23) 1.0798 -0.000485 -0.0000 1.0797
82. B(H 68,C 25) 1.0805 -0.000044 -0.0001 1.0805
83. B(H 69,C 26) 1.0814 -0.000084 -0.0000 1.0814
84. B(H 70,C 33) 1.1040 0.002523 -0.0001 1.1038
85. A(C 1,C 0,C 27) 120.41 0.000374 -0.00 120.41
86. A(C 27,C 0,H 43) 117.97 0.000069 -0.02 117.95
87. A(C 1,C 0,H 43) 121.41 -0.000674 0.04 121.45
88. A(C 0,C 1,C 2) 118.82 0.001451 0.01 118.83
89. A(C 0,C 1,H 44) 122.54 -0.000717 0.04 122.58
90. A(C 2,C 1,H 44) 118.58 -0.000850 -0.01 118.57
91. A(C 33,C 2,H 45) 103.69 0.002002 -0.50 103.19
92. A(C 3,C 2,C 33) 112.82 -0.000279 0.33 113.15
93. A(C 1,C 2,H 45) 108.72 0.000251 0.17 108.90
94. A(C 1,C 2,C 33) 107.14 -0.003132 0.29 107.43
95. A(C 1,C 2,C 3) 116.39 0.005855 -0.26 116.13
96. A(C 3,C 2,H 45) 107.28 -0.005014 -0.08 107.20
97. A(C 2,C 3,C 4) 108.53 0.003737 0.13 108.65
98. A(C 4,C 3,H 46) 112.83 -0.004455 0.24 113.06
99. A(C 2,C 3,H 47) 110.21 -0.000786 0.21 110.43
100. A(C 4,C 3,H 47) 107.30 0.001117 -0.24 107.06
101. A(C 2,C 3,H 46) 109.54 -0.000789 -0.30 109.25
102. A(H 46,C 3,H 47) 108.40 0.001197 -0.03 108.37
103. A(C 3,C 4,H 48) 111.44 -0.000797 0.43 111.87
104. A(C 3,C 4,H 49) 110.73 0.001574 -0.18 110.55
105. A(C 5,C 4,H 48) 116.04 0.013312 0.49 116.53
106. A(C 3,C 4,C 5) 103.25 -0.008732 -0.13 103.12
107. A(H 48,C 4,H 49) 110.87 0.001000 0.07 110.94
108. A(C 5,C 4,H 49) 104.06 -0.007218 -0.82 103.23
109. A(C 4,C 5,C 6) 121.26 -0.002348 -0.77 120.49
110. A(C 4,C 5,C 32) 120.16 -0.002724 1.26 121.42
111. A(C 6,C 5,C 32) 112.86 0.003707 0.22 113.08
112. A(C 7,C 6,C 35) 116.21 -0.001868 0.51 116.71
113. A(C 5,C 6,C 35) 117.70 0.008458 0.44 118.14
114. A(C 5,C 6,C 7) 124.35 -0.006998 -0.32 124.03
115. A(C 6,C 7,H 51) 117.10 0.011812 0.01 117.11
116. A(C 8,C 7,H 50) 108.50 0.001068 0.11 108.62
117. A(C 6,C 7,H 50) 109.77 -0.001433 -0.05 109.72
118. A(C 6,C 7,C 8) 98.92 -0.014282 0.12 99.04
119. A(H 50,C 7,H 51) 108.93 -0.002198 -0.01 108.92
120. A(C 8,C 7,H 51) 113.07 0.003909 -0.17 112.91
121. A(C 7,C 8,C 9) 112.21 0.006648 0.09 112.30
122. A(C 9,C 8,H 52) 108.91 -0.001093 -0.09 108.81
123. A(C 7,C 8,H 52) 110.76 -0.006461 0.00 110.76
124. A(C 9,C 8,H 53) 109.68 -0.001273 0.01 109.69
125. A(H 52,C 8,H 53) 107.89 0.001624 -0.06 107.83
126. A(C 7,C 8,H 53) 107.30 0.000436 0.04 107.34
127. A(C 8,C 9,H 55) 110.55 0.004479 -0.12 110.43
128. A(C 10,C 9,H 55) 114.88 -0.000117 -0.25 114.64
129. A(C 8,C 9,C 10) 112.69 -0.001428 0.11 112.80
130. A(C 10,C 9,H 54) 104.22 0.001375 0.29 104.51
131. A(C 8,C 9,H 54) 105.91 -0.005894 0.09 106.01
132. A(H 54,C 9,H 55) 107.87 0.000862 -0.09 107.78
133. A(C 11,C 10,C 35) 119.15 0.000186 0.02 119.17
134. A(C 9,C 10,C 35) 116.28 -0.010544 0.05 116.33
135. A(C 9,C 10,C 11) 124.11 0.010308 0.14 124.25
136. A(C 10,C 11,C 37) 119.51 -0.006738 -0.13 119.38
137. A(C 12,C 11,C 37) 120.79 -0.001560 0.04 120.83
138. A(C 10,C 11,C 12) 118.12 0.007920 -0.23 117.89
139. A(H 56,C 12,H 57) 107.72 0.001243 -0.01 107.71
140. A(C 13,C 12,H 57) 107.99 -0.002266 -0.06 107.93
141. A(C 11,C 12,C 13) 116.13 0.001558 0.02 116.15
142. A(C 11,C 12,H 57) 110.55 0.001311 -0.04 110.51
143. A(C 13,C 12,H 56) 108.57 -0.001023 0.07 108.65
144. A(C 11,C 12,H 56) 105.56 -0.000771 0.02 105.58
145. A(C 12,C 13,C 14) 115.51 -0.000756 0.05 115.56
146. A(H 58,C 13,H 59) 106.40 -0.000100 -0.00 106.40
147. A(C 12,C 13,H 59) 108.45 -0.000077 0.01 108.45
148. A(C 14,C 13,H 59) 109.17 0.000676 0.09 109.27
149. A(C 14,C 13,H 58) 106.75 -0.000290 -0.10 106.64
150. A(C 12,C 13,H 58) 110.18 0.000597 -0.04 110.14
151. A(C 13,C 14,C 15) 117.48 0.000080 0.02 117.49
152. A(C 15,C 14,C 38) 119.95 0.001292 -0.01 119.94
153. A(C 13,C 14,C 38) 122.54 -0.001359 -0.01 122.52
154. A(C 14,C 15,C 16) 120.57 -0.001497 -0.01 120.56
155. A(C 16,C 15,H 60) 120.12 0.000603 0.02 120.14
156. A(C 14,C 15,H 60) 119.30 0.000893 -0.01 119.29
157. A(C 15,C 16,H 61) 120.14 0.000799 0.01 120.15
158. A(C 17,C 16,H 61) 119.21 0.000357 -0.02 119.19
159. A(C 15,C 16,C 17) 120.64 -0.001160 0.01 120.65
160. A(C 18,C 17,C 39) 123.65 0.001413 0.02 123.67
161. A(C 16,C 17,C 39) 119.55 0.000860 -0.00 119.54
162. A(C 16,C 17,C 18) 116.80 -0.002274 -0.01 116.78
163. A(C 19,C 18,H 62) 109.61 0.000185 0.07 109.68
164. A(C 19,C 18,H 63) 109.39 -0.000351 -0.07 109.32
165. A(H 62,C 18,H 63) 106.27 0.000057 0.00 106.27
166. A(C 17,C 18,H 63) 107.60 -0.000154 -0.04 107.55
167. A(C 17,C 18,H 62) 107.36 0.000080 0.04 107.39
168. A(C 17,C 18,C 19) 116.15 0.000178 0.00 116.15
169. A(C 20,C 19,H 65) 107.45 0.000212 0.07 107.52
170. A(C 20,C 19,H 64) 107.68 -0.000007 -0.09 107.59
171. A(C 18,C 19,C 20) 115.99 -0.000148 0.02 116.02
172. A(C 18,C 19,H 64) 109.38 -0.000309 -0.03 109.34
173. A(H 64,C 19,H 65) 106.19 -0.000126 -0.01 106.18
174. A(C 18,C 19,H 65) 109.69 0.000377 0.03 109.72
175. A(C 19,C 20,C 21) 116.79 -0.004718 -0.06 116.73
176. A(C 21,C 20,C 40) 119.97 0.002442 -0.04 119.93
177. A(C 19,C 20,C 40) 123.24 0.002279 0.10 123.34
178. A(C 20,C 21,C 22) 122.14 0.000287 0.01 122.15
179. A(C 22,C 21,H 66) 118.21 -0.000151 0.00 118.21
180. A(C 20,C 21,H 66) 119.62 -0.000146 -0.01 119.62
181. A(C 21,C 22,C 23) 119.93 -0.005628 -0.06 119.87
182. A(C 23,C 22,C 42) 121.18 0.004929 0.00 121.18
183. A(C 21,C 22,C 42) 118.81 0.000664 0.06 118.86
184. A(C 22,C 23,C 24) 120.66 -0.000864 -0.05 120.61
185. A(C 24,C 23,H 67) 119.82 0.000479 0.01 119.83
186. A(C 22,C 23,H 67) 119.31 0.000268 0.01 119.32
187. A(C 23,C 24,C 29) 119.55 0.000071 0.04 119.59
188. A(C 23,C 24,C 25) 120.89 -0.001897 -0.11 120.79
189. A(C 25,C 24,C 29) 119.37 0.001740 0.05 119.42
190. A(C 24,C 25,C 26) 120.60 -0.001021 -0.06 120.54
191. A(C 26,C 25,H 68) 120.74 0.000261 0.05 120.79
192. A(C 24,C 25,H 68) 118.52 0.000686 0.02 118.54
193. A(C 25,C 26,C 27) 120.38 -0.000492 0.01 120.39
194. A(C 27,C 26,H 69) 119.52 0.001519 -0.01 119.51
195. A(C 25,C 26,H 69) 120.08 -0.001039 0.00 120.09
196. A(C 26,C 27,C 28) 119.21 -0.000794 0.07 119.28
197. A(C 0,C 27,C 28) 118.07 -0.004520 0.11 118.18
198. A(C 0,C 27,C 26) 122.46 0.005193 -0.12 122.34
199. A(C 29,C 28,C 33) 122.15 -0.003301 0.02 122.17
200. A(C 27,C 28,C 33) 116.30 0.001604 0.11 116.41
201. A(C 27,C 28,C 29) 121.02 0.001322 -0.11 120.91
202. A(C 28,C 29,C 30) 120.79 -0.001500 -0.00 120.79
203. A(C 24,C 29,C 30) 120.41 0.002397 -0.01 120.40
204. A(C 24,C 29,C 28) 118.26 -0.001158 -0.00 118.26
205. A(C 31,C 30,C 42) 119.84 -0.001983 -0.01 119.82
206. A(C 29,C 30,C 42) 118.42 -0.003201 -0.05 118.36
207. A(C 29,C 30,C 31) 121.31 0.005198 0.04 121.35
208. A(C 32,C 31,C 34) 121.75 0.006590 -0.06 121.69
209. A(C 30,C 31,C 34) 118.28 0.000139 -0.09 118.19
210. A(C 30,C 31,C 32) 119.28 -0.006840 0.04 119.32
211. A(C 31,C 32,C 33) 122.98 0.006621 0.04 123.02
212. A(C 5,C 32,C 33) 116.96 0.003712 0.05 117.01
213. A(C 5,C 32,C 31) 110.84 -0.014943 0.22 111.06
214. A(C 28,C 33,C 32) 112.74 -0.000732 -0.02 112.73
215. A(C 2,C 33,C 32) 111.02 -0.002701 -0.41 110.61
216. A(C 2,C 33,C 28) 105.36 -0.002290 0.10 105.46
217. A(C 32,C 33,H 70) 108.69 -0.000783 0.02 108.72
218. A(C 28,C 33,H 70) 108.53 0.002634 -0.11 108.42
219. A(C 2,C 33,H 70) 110.44 0.004127 0.43 110.88
220. A(C 35,C 34,C 36) 117.58 -0.004095 -0.12 117.47
221. A(C 31,C 34,C 36) 120.77 -0.003101 0.12 120.89
222. A(C 31,C 34,C 35) 121.37 0.007299 0.07 121.45
223. A(C 10,C 35,C 34) 121.52 0.007158 0.21 121.73
224. A(C 6,C 35,C 34) 110.83 -0.020701 -0.06 110.76
225. A(C 6,C 35,C 10) 124.18 0.012084 0.04 124.22
226. A(C 37,C 36,C 41) 120.08 -0.002803 0.02 120.10
227. A(C 34,C 36,C 41) 119.58 -0.001788 -0.06 119.52
228. A(C 34,C 36,C 37) 120.27 0.004476 0.01 120.28
229. A(C 36,C 37,C 38) 118.66 -0.000783 -0.02 118.64
230. A(C 11,C 37,C 38) 121.21 0.002475 0.06 121.28
231. A(C 11,C 37,C 36) 119.61 -0.001850 0.03 119.64
232. A(C 37,C 38,C 39) 120.26 -0.000011 0.02 120.28
233. A(C 14,C 38,C 39) 119.26 0.000268 0.02 119.28
234. A(C 14,C 38,C 37) 120.28 -0.000324 -0.01 120.28
235. A(C 38,C 39,C 40) 120.15 0.001274 0.00 120.15
236. A(C 17,C 39,C 40) 119.75 -0.001526 0.03 119.78
237. A(C 17,C 39,C 38) 119.87 0.000221 -0.01 119.87
238. A(C 39,C 40,C 41) 119.98 0.002595 -0.01 119.96
239. A(C 20,C 40,C 41) 119.72 -0.000350 0.02 119.73
240. A(C 20,C 40,C 39) 120.18 -0.002255 0.00 120.19
241. A(C 40,C 41,C 42) 120.25 -0.003537 0.04 120.29
242. A(C 36,C 41,C 42) 119.20 0.003748 -0.07 119.13
243. A(C 36,C 41,C 40) 120.47 -0.000263 0.01 120.48
244. A(C 30,C 42,C 41) 121.74 0.002975 0.06 121.80
245. A(C 22,C 42,C 41) 118.97 0.000411 -0.09 118.88
246. A(C 22,C 42,C 30) 119.28 -0.003395 0.03 119.32
247. D(C 2,C 1,C 0,C 27) 1.57 0.000681 -0.20 1.36
248. D(H 44,C 1,C 0,C 27) -175.60 0.003472 -0.96 -176.56
249. D(H 44,C 1,C 0,H 43) -0.95 0.000513 -0.74 -1.68
250. D(C 2,C 1,C 0,H 43) 176.22 -0.002278 0.02 176.24
251. D(C 3,C 2,C 1,H 44) -14.32 0.002814 1.19 -13.13
252. D(C 33,C 2,C 1,C 0) 41.09 0.004078 -0.04 41.05
253. D(C 33,C 2,C 1,H 44) -141.63 0.001399 0.68 -140.95
254. D(H 45,C 2,C 1,H 44) 106.90 0.000494 1.04 107.94
255. D(H 45,C 2,C 1,C 0) -70.38 0.003173 0.32 -70.06
256. D(C 3,C 2,C 1,C 0) 168.40 0.005493 0.46 168.86
257. D(H 46,C 3,C 2,C 33) 172.45 -0.002245 -0.76 171.69
258. D(C 4,C 3,C 2,C 33) -63.96 -0.005841 -0.57 -64.54
259. D(C 4,C 3,C 2,C 1) 171.58 -0.006177 -1.07 170.52
260. D(H 47,C 3,C 2,C 33) 53.27 -0.002746 -0.67 52.60
261. D(H 46,C 3,C 2,C 1) 48.00 -0.002581 -1.25 46.75
262. D(H 47,C 3,C 2,H 45) 166.84 -0.003463 -1.15 165.68
263. D(C 4,C 3,C 2,H 45) 49.60 -0.006559 -1.06 48.55
264. D(H 47,C 3,C 2,C 1) -71.18 -0.003081 -1.16 -72.34
265. D(H 46,C 3,C 2,H 45) -73.98 -0.002963 -1.24 -75.22
266. D(H 48,C 4,C 3,C 2) -61.64 -0.002153 -1.84 -63.48
267. D(C 5,C 4,C 3,C 2) 63.60 0.007909 -1.09 62.51
268. D(H 48,C 4,C 3,H 47) 179.28 -0.003871 -2.03 177.25
269. D(H 49,C 4,C 3,C 2) 174.46 -0.004018 -2.14 172.32
270. D(H 49,C 4,C 3,H 46) -63.95 -0.005306 -2.27 -66.22
271. D(H 49,C 4,C 3,H 47) 55.37 -0.005736 -2.33 53.05
272. D(C 5,C 4,C 3,H 46) -174.81 0.006621 -1.22 -176.03
273. D(C 5,C 4,C 3,H 47) -55.48 0.006190 -1.28 -56.76
274. D(H 48,C 4,C 3,H 46) 59.95 -0.003441 -1.97 57.98
275. D(C 6,C 5,C 4,H 48) -84.78 -0.002065 0.74 -84.04
276. D(C 6,C 5,C 4,H 49) 37.30 0.001917 0.50 37.79
277. D(C 6,C 5,C 4,C 3) 153.01 -0.002527 0.01 153.02
278. D(C 32,C 5,C 4,H 48) 66.65 -0.004234 2.39 69.04
279. D(C 32,C 5,C 4,H 49) -171.27 -0.000253 2.15 -169.12
280. D(C 32,C 5,C 4,C 3) -55.56 -0.004696 1.66 -53.90
281. D(C 35,C 6,C 5,C 4) 92.63 -0.023812 2.58 95.21
282. D(C 35,C 6,C 5,C 32) -60.71 -0.020232 0.72 -59.98
283. D(C 7,C 6,C 5,C 4) -103.02 -0.025722 5.35 -97.67
284. D(C 7,C 6,C 5,C 32) 103.64 -0.022142 3.49 107.14
285. D(H 51,C 7,C 6,C 35) 62.96 -0.001919 0.72 63.68
286. D(H 50,C 7,C 6,C 5) 23.23 0.003586 -2.07 21.15
287. D(C 8,C 7,C 6,C 35) -58.77 -0.002666 0.84 -57.93
288. D(C 8,C 7,C 6,C 5) 136.67 -0.002263 -1.91 134.76
289. D(H 51,C 7,C 6,C 5) -101.60 -0.001517 -2.03 -103.63
290. D(H 50,C 7,C 6,C 35) -172.21 0.003184 0.68 -171.54
291. D(H 53,C 8,C 7,H 51) -176.60 -0.003067 -0.53 -177.13
292. D(H 53,C 8,C 7,H 50) 62.45 -0.003557 -0.50 61.96
293. D(H 52,C 8,C 7,H 51) 65.88 -0.001730 -0.49 65.39
294. D(H 52,C 8,C 7,C 6) -169.50 0.005283 -0.48 -169.99
295. D(H 52,C 8,C 7,H 50) -55.07 -0.002220 -0.45 -55.52
296. D(C 9,C 8,C 7,H 51) -56.06 -0.000349 -0.44 -56.50
297. D(H 53,C 8,C 7,C 6) -51.98 0.003946 -0.53 -52.51
298. D(C 9,C 8,C 7,H 50) -177.01 -0.000839 -0.40 -177.41
299. D(C 9,C 8,C 7,C 6) 68.56 0.006663 -0.43 68.12
300. D(H 55,C 9,C 8,H 53) -56.87 -0.002540 1.09 -55.78
301. D(H 55,C 9,C 8,C 7) -176.02 -0.006474 0.97 -175.05
302. D(H 55,C 9,C 8,H 52) 60.99 -0.001951 0.97 61.96
303. D(H 54,C 9,C 8,H 52) -55.60 -0.001927 1.08 -54.52
304. D(H 54,C 9,C 8,H 53) -173.46 -0.002516 1.20 -172.26
305. D(C 10,C 9,C 8,H 53) 73.21 -0.000042 0.74 73.96
306. D(H 54,C 9,C 8,C 7) 67.39 -0.006449 1.08 68.47
307. D(C 10,C 9,C 8,H 52) -168.93 0.000547 0.63 -168.30
308. D(C 10,C 9,C 8,C 7) -45.94 -0.003975 0.63 -45.31
309. D(C 11,C 10,C 9,C 8) 179.64 -0.008066 -0.06 179.57
310. D(C 11,C 10,C 9,H 54) 65.27 -0.001230 -0.39 64.88
311. D(C 35,C 10,C 9,H 55) 135.30 -0.002575 -1.76 133.54
312. D(C 35,C 10,C 9,C 8) 7.46 -0.007514 -1.48 5.98
313. D(C 11,C 10,C 9,H 55) -52.53 -0.003127 -0.34 -52.87
314. D(C 35,C 10,C 9,H 54) -106.90 -0.000678 -1.80 -108.71
315. D(C 37,C 11,C 10,C 35) 0.14 0.000270 -1.98 -1.84
316. D(C 37,C 11,C 10,C 9) -171.83 0.001586 -3.44 -175.27
317. D(C 12,C 11,C 10,C 35) -165.63 0.002131 -0.93 -166.55
318. D(C 12,C 11,C 10,C 9) 22.41 0.003448 -2.39 20.02
319. D(H 57,C 12,C 11,C 37) 145.03 -0.000170 -0.77 144.26
320. D(H 57,C 12,C 11,C 10) -49.39 -0.002799 -1.83 -51.23
321. D(H 56,C 12,C 11,C 37) -98.75 0.001514 -0.79 -99.54
322. D(H 56,C 12,C 11,C 10) 66.83 -0.001115 -1.85 64.98
323. D(C 13,C 12,C 11,C 37) 21.58 0.000602 -0.67 20.91
324. D(C 13,C 12,C 11,C 10) -172.85 -0.002028 -1.73 -174.58
325. D(H 59,C 13,C 12,H 56) -24.45 -0.000373 -0.01 -24.46
326. D(H 58,C 13,C 12,H 57) -24.00 -0.000832 0.01 -23.99
327. D(H 58,C 13,C 12,H 56) -140.53 -0.000538 0.01 -140.51
328. D(H 58,C 13,C 12,C 11) 100.78 0.000201 -0.08 100.70
329. D(H 59,C 13,C 12,C 11) -143.14 0.000366 -0.10 -143.24
330. D(C 14,C 13,C 12,H 57) -145.04 -0.000372 0.15 -144.89
331. D(C 14,C 13,C 12,H 56) 98.43 -0.000079 0.15 98.58
332. D(H 59,C 13,C 12,H 57) 92.08 -0.000667 -0.01 92.07
333. D(C 14,C 13,C 12,C 11) -20.26 0.000661 0.05 -20.20
334. D(C 38,C 14,C 13,H 58) -113.09 -0.001680 0.63 -112.46
335. D(C 38,C 14,C 13,H 59) 132.29 -0.001744 0.63 132.92
336. D(C 15,C 14,C 13,H 58) 64.52 -0.001272 0.54 65.05
337. D(C 15,C 14,C 13,H 59) -50.11 -0.001336 0.54 -49.57
338. D(C 38,C 14,C 13,C 12) 9.79 -0.001634 0.52 10.31
339. D(C 15,C 14,C 13,C 12) -172.61 -0.001225 0.43 -172.18
340. D(H 60,C 15,C 14,C 38) 178.81 0.000139 0.08 178.89
341. D(H 60,C 15,C 14,C 13) 1.14 -0.000192 0.17 1.31
342. D(C 16,C 15,C 14,C 38) -2.11 0.000032 0.09 -2.02
343. D(C 16,C 15,C 14,C 13) -179.78 -0.000299 0.18 -179.60
344. D(H 61,C 16,C 15,C 14) -178.78 -0.000104 -0.08 -178.86
345. D(C 17,C 16,C 15,H 60) -178.35 -0.000011 0.04 -178.30
346. D(C 17,C 16,C 15,C 14) 2.58 0.000094 0.03 2.62
347. D(H 61,C 16,C 15,H 60) 0.29 -0.000209 -0.07 0.22
348. D(C 39,C 17,C 16,H 61) -178.32 0.000018 -0.05 -178.37
349. D(C 39,C 17,C 16,C 15) 0.33 -0.000172 -0.16 0.17
350. D(C 18,C 17,C 16,H 61) 2.34 0.000062 -0.04 2.30
351. D(C 18,C 17,C 16,C 15) -179.01 -0.000128 -0.15 -179.16
352. D(H 63,C 18,C 17,C 39) 131.58 -0.000040 0.49 132.07
353. D(H 62,C 18,C 17,C 39) -114.40 -0.000010 0.49 -113.92
354. D(H 62,C 18,C 17,C 16) 64.91 -0.000062 0.48 65.39
355. D(H 63,C 18,C 17,C 16) -49.11 -0.000092 0.48 -48.63
356. D(C 19,C 18,C 17,C 39) 8.64 0.000419 0.61 9.25
357. D(C 19,C 18,C 17,C 16) -172.05 0.000367 0.60 -171.45
358. D(H 65,C 19,C 18,H 63) 116.14 -0.000060 -1.59 114.55
359. D(H 65,C 19,C 18,C 17) -121.86 -0.000416 -1.70 -123.56
360. D(H 64,C 19,C 18,H 63) 0.04 0.000054 -1.58 -1.54
361. D(H 64,C 19,C 18,H 62) -116.10 0.000081 -1.59 -117.69
362. D(H 64,C 19,C 18,C 17) 122.04 -0.000302 -1.69 120.35
363. D(C 20,C 19,C 18,H 63) -121.93 0.000415 -1.46 -123.39
364. D(H 65,C 19,C 18,H 62) -0.01 -0.000033 -1.60 -1.61
365. D(C 20,C 19,C 18,H 62) 121.92 0.000442 -1.46 120.45
366. D(C 20,C 19,C 18,C 17) 0.07 0.000059 -1.57 -1.50
367. D(C 40,C 20,C 19,H 65) 115.39 0.000254 1.82 117.21
368. D(C 40,C 20,C 19,H 64) -130.60 0.000209 1.81 -128.79
369. D(C 40,C 20,C 19,C 18) -7.72 -0.000305 1.71 -6.01
370. D(C 21,C 20,C 19,H 65) -63.50 0.000075 1.49 -62.01
371. D(C 21,C 20,C 19,H 64) 50.52 0.000030 1.47 51.99
372. D(C 21,C 20,C 19,C 18) 173.39 -0.000484 1.37 174.77
373. D(C 22,C 21,C 20,C 19) 174.80 -0.000765 0.32 175.11
374. D(H 66,C 21,C 20,C 40) 177.74 -0.000542 -0.12 177.62
375. D(H 66,C 21,C 20,C 19) -3.34 -0.000368 0.20 -3.13
376. D(C 22,C 21,C 20,C 40) -4.13 -0.000939 -0.01 -4.14
377. D(C 42,C 22,C 21,H 66) -179.25 0.000287 0.37 -178.87
378. D(C 42,C 22,C 21,C 20) 2.60 0.000679 0.26 2.86
379. D(C 23,C 22,C 21,H 66) 4.06 0.000808 0.38 4.43
380. D(C 23,C 22,C 21,C 20) -174.10 0.001200 0.27 -173.83
381. D(H 67,C 23,C 22,C 42) -179.58 0.000721 -0.33 -179.91
382. D(H 67,C 23,C 22,C 21) -2.96 0.000033 -0.34 -3.30
383. D(C 24,C 23,C 22,C 42) -4.93 -0.000701 -0.09 -5.01
384. D(C 24,C 23,C 22,C 21) 171.69 -0.001389 -0.09 171.60
385. D(C 29,C 24,C 23,H 67) -179.25 -0.000710 0.43 -178.82
386. D(C 29,C 24,C 23,C 22) 6.13 0.000732 0.19 6.32
387. D(C 25,C 24,C 23,H 67) 5.75 0.000346 0.50 6.25
388. D(C 25,C 24,C 23,C 22) -168.88 0.001787 0.26 -168.62
389. D(H 68,C 25,C 24,C 29) 175.23 -0.000503 -0.18 175.05
390. D(H 68,C 25,C 24,C 23) -9.75 -0.001639 -0.25 -10.01
391. D(C 26,C 25,C 24,C 29) -8.88 -0.001647 -0.09 -8.97
392. D(C 26,C 25,C 24,C 23) 166.14 -0.002783 -0.16 165.98
393. D(H 69,C 26,C 25,H 68) 2.52 0.000370 0.27 2.79
394. D(H 69,C 26,C 25,C 24) -173.28 0.001523 0.18 -173.10
395. D(C 27,C 26,C 25,H 68) -178.75 -0.000236 0.31 -178.44
396. D(C 27,C 26,C 25,C 24) 5.46 0.000917 0.22 5.67
397. D(C 28,C 27,C 26,H 69) -176.86 -0.000228 -0.08 -176.94
398. D(C 28,C 27,C 26,C 25) 4.40 0.000407 -0.12 4.29
399. D(C 0,C 27,C 26,H 69) 9.17 0.001434 -0.75 8.42
400. D(C 0,C 27,C 26,C 25) -169.57 0.002069 -0.78 -170.36
401. D(C 28,C 27,C 0,H 43) 165.44 0.000585 -0.08 165.36
402. D(C 28,C 27,C 0,C 1) -19.73 -0.002315 0.14 -19.59
403. D(C 26,C 27,C 0,H 43) -20.52 -0.000854 0.58 -19.94
404. D(C 26,C 27,C 0,C 1) 154.31 -0.003753 0.80 155.11
405. D(C 33,C 28,C 27,C 26) 177.20 0.001149 -0.34 176.86
406. D(C 33,C 28,C 27,C 0) -8.56 0.000137 0.28 -8.28
407. D(C 29,C 28,C 27,C 26) -11.02 -0.001980 -0.10 -11.12
408. D(C 29,C 28,C 27,C 0) 163.22 -0.002993 0.53 163.74
409. D(C 30,C 29,C 28,C 33) 7.15 0.000362 0.57 7.72
410. D(C 30,C 29,C 28,C 27) -164.14 0.003241 0.30 -163.84
411. D(C 24,C 29,C 28,C 33) 178.80 -0.001457 0.48 179.27
412. D(C 24,C 29,C 28,C 27) 7.51 0.001421 0.21 7.72
413. D(C 30,C 29,C 24,C 25) 174.02 -0.001800 -0.22 173.80
414. D(C 30,C 29,C 24,C 23) -1.06 -0.000579 -0.12 -1.18
415. D(C 28,C 29,C 24,C 25) 2.34 0.000348 -0.13 2.21
416. D(C 28,C 29,C 24,C 23) -172.74 0.001569 -0.03 -172.77
417. D(C 42,C 30,C 29,C 28) 166.32 -0.002044 -0.13 166.19
418. D(C 42,C 30,C 29,C 24) -5.15 0.000119 -0.04 -5.19
419. D(C 31,C 30,C 29,C 28) -6.10 -0.001995 0.13 -5.97
420. D(C 31,C 30,C 29,C 24) -177.57 0.000168 0.22 -177.35
421. D(C 34,C 31,C 30,C 42) -3.23 -0.000204 -0.18 -3.41
422. D(C 34,C 31,C 30,C 29) 169.08 -0.000335 -0.44 168.64
423. D(C 32,C 31,C 30,C 42) -173.84 -0.000108 0.34 -173.50
424. D(C 32,C 31,C 30,C 29) -1.53 -0.000238 0.08 -1.46
425. D(C 33,C 32,C 31,C 34) -162.18 0.004505 -0.42 -162.60
426. D(C 33,C 32,C 31,C 30) 8.10 0.003719 -0.96 7.14
427. D(C 5,C 32,C 31,C 34) -16.55 -0.002766 0.15 -16.40
428. D(C 5,C 32,C 31,C 30) 153.72 -0.003551 -0.39 153.33
429. D(C 33,C 32,C 5,C 6) -165.00 0.000026 -0.28 -165.28
430. D(C 33,C 32,C 5,C 4) 41.34 0.003477 -1.49 39.85
431. D(C 31,C 32,C 5,C 6) 47.10 0.005183 -0.80 46.30
432. D(C 31,C 32,C 5,C 4) -106.56 0.008634 -2.00 -108.57
433. D(H 70,C 33,C 32,C 5) 89.17 0.006062 0.99 90.16
434. D(C 28,C 33,C 32,C 31) -6.76 -0.005001 1.52 -5.25
435. D(C 28,C 33,C 32,C 5) -150.47 0.008372 0.86 -149.60
436. D(C 2,C 33,C 32,C 5) -32.51 0.003154 0.70 -31.80
437. D(H 70,C 33,C 28,C 29) 119.52 0.002153 -1.36 118.17
438. D(H 70,C 33,C 28,C 27) -68.80 -0.000596 -1.13 -69.93
439. D(C 32,C 33,C 28,C 29) -0.94 0.001802 -1.30 -2.24
440. D(C 32,C 33,C 28,C 27) 170.73 -0.000947 -1.08 169.66
441. D(C 2,C 33,C 28,C 29) -122.18 0.007044 -0.86 -123.03
442. D(C 2,C 33,C 28,C 27) 49.50 0.004295 -0.63 48.87
443. D(H 70,C 33,C 2,H 45) 168.26 -0.000515 0.69 168.95
444. D(H 70,C 33,C 2,C 3) -76.01 -0.005411 0.45 -75.55
445. D(H 70,C 33,C 2,C 1) 53.37 -0.000414 0.60 53.97
446. D(C 32,C 33,C 2,H 45) -71.10 -0.000531 0.74 -70.37
447. D(C 32,C 33,C 2,C 3) 44.63 -0.005428 0.50 45.13
448. D(C 2,C 33,C 32,C 31) 111.20 -0.010219 1.36 112.56
449. D(C 32,C 33,C 2,C 1) 174.01 -0.000430 0.65 174.65
450. D(C 28,C 33,C 2,H 45) 51.25 -0.004395 0.56 51.80
451. D(C 28,C 33,C 2,C 3) 166.98 -0.009292 0.32 167.30
452. D(H 70,C 33,C 32,C 31) -127.13 -0.007311 1.65 -125.49
453. D(C 28,C 33,C 2,C 1) -63.64 -0.004295 0.47 -63.17
454. D(C 36,C 34,C 31,C 32) 178.57 -0.001421 -0.18 178.39
455. D(C 36,C 34,C 31,C 30) 8.20 0.000020 0.33 8.54
456. D(C 35,C 34,C 31,C 32) -7.61 -0.000521 0.50 -7.11
457. D(C 35,C 34,C 31,C 30) -177.98 0.000920 1.02 -176.96
458. D(C 10,C 35,C 34,C 31) -161.06 0.001121 -0.92 -161.98
459. D(C 6,C 35,C 34,C 36) 172.73 0.000011 0.24 172.97
460. D(C 6,C 35,C 34,C 31) -1.27 -0.000892 -0.44 -1.71
461. D(C 34,C 35,C 10,C 11) -12.99 -0.003592 1.46 -11.53
462. D(C 34,C 35,C 10,C 9) 159.59 -0.003219 2.79 162.38
463. D(C 6,C 35,C 10,C 11) -170.01 0.005546 0.93 -169.08
464. D(C 6,C 35,C 10,C 9) 2.57 0.005919 2.26 4.83
465. D(C 34,C 35,C 6,C 7) -132.08 0.008031 -2.54 -134.62
466. D(C 34,C 35,C 6,C 5) 33.55 0.005294 -0.07 33.47
467. D(C 10,C 35,C 6,C 7) 27.06 0.004493 -2.00 25.06
468. D(C 10,C 35,C 34,C 36) 12.95 0.002024 -0.24 12.71
469. D(C 10,C 35,C 6,C 5) -167.31 0.001756 0.47 -166.85
470. D(C 41,C 36,C 34,C 35) 176.61 -0.001106 -1.02 175.59
471. D(C 41,C 36,C 34,C 31) -9.35 0.000448 -0.35 -9.70
472. D(C 37,C 36,C 34,C 35) -0.37 0.001478 -0.49 -0.86
473. D(C 37,C 36,C 34,C 31) 173.67 0.003033 0.19 173.86
474. D(C 38,C 37,C 36,C 34) 176.08 -0.002363 -0.55 175.53
475. D(C 11,C 37,C 36,C 41) 170.99 -0.000834 0.51 171.50
476. D(C 11,C 37,C 36,C 34) -12.05 -0.003399 -0.03 -12.07
477. D(C 38,C 37,C 11,C 12) -10.85 -0.000937 0.72 -10.14
478. D(C 38,C 37,C 11,C 10) -176.23 -0.000369 1.81 -174.42
479. D(C 36,C 37,C 11,C 12) 177.49 0.000409 0.19 177.68
480. D(C 38,C 37,C 36,C 41) -0.88 0.000202 -0.01 -0.90
481. D(C 36,C 37,C 11,C 10) 12.11 0.000977 1.28 13.39
482. D(C 39,C 38,C 37,C 36) -4.34 -0.000015 0.07 -4.27
483. D(C 39,C 38,C 37,C 11) -176.07 0.001409 -0.46 -176.53
484. D(C 14,C 38,C 37,C 36) 170.66 -0.000892 0.40 171.06
485. D(C 14,C 38,C 37,C 11) -1.07 0.000532 -0.13 -1.20
486. D(C 39,C 38,C 14,C 15) -1.22 -0.000283 -0.09 -1.31
487. D(C 39,C 38,C 14,C 13) 176.32 0.000105 -0.18 176.14
488. D(C 37,C 38,C 14,C 15) -176.27 0.000598 -0.41 -176.69
489. D(C 37,C 38,C 14,C 13) 1.27 0.000986 -0.51 0.77
490. D(C 40,C 39,C 38,C 14) -170.41 0.000751 -0.27 -170.69
491. D(C 17,C 39,C 38,C 37) 179.15 -0.000613 0.29 179.43
492. D(C 17,C 39,C 38,C 14) 4.09 0.000284 -0.03 4.06
493. D(C 40,C 39,C 17,C 18) -9.83 -0.000505 0.39 -9.45
494. D(C 40,C 39,C 17,C 16) 170.87 -0.000432 0.39 171.26
495. D(C 38,C 39,C 17,C 18) 175.64 -0.000194 0.15 175.79
496. D(C 40,C 39,C 38,C 37) 4.64 -0.000146 0.05 4.69
497. D(C 38,C 39,C 17,C 16) -3.66 -0.000121 0.16 -3.50
498. D(C 41,C 40,C 20,C 21) 1.91 -0.000020 -0.28 1.63
499. D(C 41,C 40,C 20,C 19) -176.95 -0.000129 -0.62 -177.57
500. D(C 39,C 40,C 20,C 21) -174.02 0.000036 -0.41 -174.43
501. D(C 39,C 40,C 20,C 19) 7.13 -0.000072 -0.76 6.37
502. D(C 41,C 40,C 39,C 38) 0.37 0.000236 -0.23 0.13
503. D(C 41,C 40,C 39,C 17) -174.15 0.000607 -0.47 -174.62
504. D(C 20,C 40,C 39,C 38) 176.28 0.000058 -0.10 176.18
505. D(C 20,C 40,C 39,C 17) 1.77 0.000429 -0.34 1.43
506. D(C 42,C 41,C 40,C 39) 177.69 0.000679 0.45 178.14
507. D(C 42,C 41,C 40,C 20) 1.75 0.000935 0.32 2.07
508. D(C 36,C 41,C 40,C 39) -5.65 -0.000243 0.30 -5.35
509. D(C 36,C 41,C 40,C 20) 178.42 0.000013 0.16 178.58
510. D(C 42,C 41,C 36,C 37) -177.41 -0.001477 -0.32 -177.73
511. D(C 42,C 41,C 36,C 34) 5.60 0.000879 0.21 5.81
512. D(C 40,C 41,C 36,C 37) 5.89 -0.000326 -0.17 5.72
513. D(C 40,C 41,C 36,C 34) -171.10 0.002031 0.36 -170.74
514. D(C 30,C 42,C 41,C 36) -0.70 -0.000778 -0.06 -0.77
515. D(C 22,C 42,C 41,C 40) -3.21 -0.001062 -0.06 -3.27
516. D(C 22,C 42,C 41,C 36) -179.92 -0.000023 0.09 -179.83
517. D(C 41,C 42,C 30,C 31) -0.34 0.000990 0.06 -0.28
518. D(C 41,C 42,C 30,C 29) -172.87 0.000475 0.31 -172.56
519. D(C 22,C 42,C 30,C 31) 178.88 0.000262 -0.10 178.78
520. D(C 22,C 42,C 30,C 29) 6.35 -0.000253 0.15 6.50
521. D(C 41,C 42,C 22,C 23) 177.76 -0.000567 -0.24 177.52
522. D(C 41,C 42,C 22,C 21) 1.10 0.000324 -0.22 0.89
523. D(C 30,C 42,C 22,C 23) -1.48 0.000119 -0.09 -1.56
524. D(C 30,C 42,C 41,C 40) 176.00 -0.001817 -0.22 175.79
525. D(C 30,C 42,C 22,C 21) -178.13 0.001011 -0.07 -178.20
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 29 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.933534 -2.343550 4.530563
C 5.854785 -1.445240 3.556799
C 7.119053 -0.843135 3.025997
C 6.989133 -0.030079 1.752003
C 8.306025 0.688714 1.497713
C 9.286083 -0.447082 1.309273
C 10.499588 -0.261800 0.487527
C 10.612148 -0.676339 -0.924967
C 11.273890 0.582222 -1.492976
C 12.706050 0.765376 -0.982776
C 12.828547 0.540505 0.491952
C 14.044905 0.638010 1.217219
C 15.178800 1.416066 0.595203
C 16.507259 1.387607 1.348784
C 16.420886 1.014765 2.797235
C 17.573746 1.136687 3.560100
C 17.567776 0.803903 4.894851
C 16.425837 0.289979 5.490155
C 16.509929 -0.025038 6.955488
C 15.319120 -0.775447 7.552757
C 14.190333 -1.077608 6.608559
C 13.169722 -1.841568 7.095909
C 12.013909 -2.108277 6.347224
C 10.949342 -2.782421 6.933334
C 9.738608 -2.902352 6.269956
C 8.589845 -3.368817 6.942078
C 7.357245 -3.221121 6.387605
C 7.220060 -2.710430 5.087951
C 8.369489 -2.439108 4.333568
C 9.625737 -2.447697 4.920841
C 10.749489 -1.846264 4.260579
C 10.645049 -1.341853 2.951937
C 9.421512 -1.456424 2.264240
C 8.147290 -1.961600 2.920052
C 11.754545 -0.513975 2.430897
C 11.692035 0.084542 1.138945
C 12.942887 -0.386120 3.139805
C 14.061694 0.313202 2.561781
C 15.255748 0.511987 3.373252
C 15.273406 0.106156 4.724036
C 14.141442 -0.602343 5.285921
C 13.023366 -0.888965 4.482795
C 11.929884 -1.615252 5.013709
H 5.046396 -2.760585 4.986235
H 4.913323 -1.106559 3.153823
H 7.549410 -0.176821 3.796590
H 6.141730 0.650302 1.844366
H 6.811366 -0.688245 0.894734
H 8.538015 1.409561 2.291866
H 8.295770 1.175470 0.519306
H 9.616712 -0.773559 -1.360496
H 11.182467 -1.589566 -1.133936
H 11.289760 0.552506 -2.582902
H 10.661629 1.438333 -1.189806
H 13.294875 -0.044758 -1.434757
H 13.116423 1.709433 -1.333379
H 14.829131 2.453047 0.540358
H 15.363057 1.074407 -0.422090
H 17.192107 0.670255 0.879907
H 16.978221 2.368974 1.256683
H 18.475865 1.510739 3.098338
H 18.464574 0.918928 5.486952
H 16.652780 0.921514 7.485839
H 17.422311 -0.607185 7.116165
H 15.662666 -1.725318 7.972012
H 14.904919 -0.204645 8.389694
H 13.230431 -2.236331 8.100336
H 11.044666 -3.142204 7.946856
H 8.704493 -3.784692 7.932699
H 6.473283 -3.478689 6.954780
H 7.752577 -2.803636 2.325358
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.212754 -4.428668 8.561523
1 C 6.0000 0 12.011 11.063940 -2.731109 6.721375
2 C 6.0000 0 12.011 13.453060 -1.593294 5.718305
3 C 6.0000 0 12.011 13.207547 -0.056841 3.310806
4 C 6.0000 0 12.011 15.696113 1.301480 2.830267
5 C 6.0000 0 12.011 17.548153 -0.844862 2.474167
6 C 6.0000 0 12.011 19.841346 -0.494730 0.921292
7 C 6.0000 0 12.011 20.054053 -1.278095 -1.747935
8 C 6.0000 0 12.011 21.304564 1.100239 -2.821316
9 C 6.0000 0 12.011 24.010954 1.446352 -1.857178
10 C 6.0000 0 12.011 24.242440 1.021406 0.929655
11 C 6.0000 0 12.011 26.541024 1.205664 2.300211
12 C 6.0000 0 12.011 28.683774 2.675977 1.124771
13 C 6.0000 0 12.011 31.194199 2.622198 2.548832
14 C 6.0000 0 12.011 31.030978 1.917627 5.286008
15 C 6.0000 0 12.011 33.209567 2.148026 6.727613
16 C 6.0000 0 12.011 33.198286 1.519156 9.249927
17 C 6.0000 0 12.011 31.040334 0.547980 10.374890
18 C 6.0000 0 12.011 31.199244 -0.047315 13.143968
19 C 6.0000 0 12.011 28.948942 -1.465382 14.272642
20 C 6.0000 0 12.011 26.815844 -2.036385 12.488368
21 C 6.0000 0 12.011 24.887168 -3.480060 13.409325
22 C 6.0000 0 12.011 22.702998 -3.984065 11.994515
23 C 6.0000 0 12.011 20.691258 -5.258014 13.102102
24 C 6.0000 0 12.011 18.403302 -5.484650 11.848500
25 C 6.0000 0 12.011 16.232454 -6.366141 13.118626
26 C 6.0000 0 12.011 13.903179 -6.087036 12.070823
27 C 6.0000 0 12.011 13.643937 -5.121971 9.614834
28 C 6.0000 0 12.011 15.816043 -4.609247 8.189256
29 C 6.0000 0 12.011 18.190006 -4.625476 9.299041
30 C 6.0000 0 12.011 20.313591 -3.488934 8.051328
31 C 6.0000 0 12.011 20.116228 -2.535734 5.578353
32 C 6.0000 0 12.011 17.804078 -2.752243 4.278793
33 C 6.0000 0 12.011 15.396148 -3.706888 5.518099
34 C 6.0000 0 12.011 22.212870 -0.971272 4.593729
35 C 6.0000 0 12.011 22.094744 0.159761 2.152294
36 C 6.0000 0 12.011 24.458512 -0.729662 5.933371
37 C 6.0000 0 12.011 26.572751 0.591866 4.841065
38 C 6.0000 0 12.011 28.829186 0.967515 6.374523
39 C 6.0000 0 12.011 28.862555 0.200607 8.927135
40 C 6.0000 0 12.011 26.723452 -1.138263 9.988943
41 C 6.0000 0 12.011 24.610595 -1.679900 8.471254
42 C 6.0000 0 12.011 22.544214 -3.052383 9.474537
43 H 1.0000 0 1.008 9.536306 -5.216750 9.422619
44 H 1.0000 0 1.008 9.284835 -2.091094 5.959861
45 H 1.0000 0 1.008 14.266318 -0.334143 7.174515
46 H 1.0000 0 1.008 11.606188 1.228892 3.485347
47 H 1.0000 0 1.008 12.871617 -1.300594 1.690801
48 H 1.0000 0 1.008 16.134511 2.663683 4.330998
49 H 1.0000 0 1.008 15.676734 2.221317 0.981345
50 H 1.0000 0 1.008 18.172952 -1.461815 -2.570966
51 H 1.0000 0 1.008 21.131799 -3.003845 -2.142829
52 H 1.0000 0 1.008 21.334554 1.044085 -4.880978
53 H 1.0000 0 1.008 20.147558 2.718055 -2.248407
54 H 1.0000 0 1.008 25.123673 -0.084580 -2.711297
55 H 1.0000 0 1.008 24.786447 3.230361 -2.519720
56 H 1.0000 0 1.008 28.022997 4.635588 1.021129
57 H 1.0000 0 1.008 29.031971 2.030334 -0.797634
58 H 1.0000 0 1.008 32.488375 1.266599 1.662783
59 H 1.0000 0 1.008 32.084187 4.476713 2.374787
60 H 1.0000 0 1.008 34.914325 2.854883 5.855010
61 H 1.0000 0 1.008 34.892988 1.736522 10.368836
62 H 1.0000 0 1.008 31.469193 1.741408 14.146186
63 H 1.0000 0 1.008 32.923396 -1.147414 13.447602
64 H 1.0000 0 1.008 29.598149 -3.260379 15.064919
65 H 1.0000 0 1.008 28.166216 -0.386723 15.854223
66 H 1.0000 0 1.008 25.001892 -4.226052 15.307416
67 H 1.0000 0 1.008 20.871394 -5.937905 15.017381
68 H 1.0000 0 1.008 16.449108 -7.152031 14.990628
69 H 1.0000 0 1.008 12.232732 -6.573770 13.142629
70 H 1.0000 0 1.008 14.650248 -5.298105 4.394290
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:32.958
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.59509740423237
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3447788 -0.108345E+03 0.117E-01 0.57 0.0 T
2 -108.3446719 0.106927E-03 0.751E-02 0.56 1.0 T
3 -108.3415362 0.313573E-02 0.196E-01 0.58 1.0 T
4 -108.3447647 -0.322850E-02 0.148E-02 0.56 1.0 T
5 -108.3447907 -0.260942E-04 0.447E-03 0.56 2.7 T
6 -108.3447926 -0.185622E-05 0.147E-03 0.56 8.1 T
7 -108.3447927 -0.734641E-07 0.848E-04 0.56 14.0 T
8 -108.3447927 -0.238329E-07 0.327E-04 0.56 36.3 T
*** convergence criteria satisfied after 8 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6525461 -17.7567
... ... ... ...
94 2.0000 -0.3817405 -10.3877
95 2.0000 -0.3793050 -10.3214
96 2.0000 -0.3725271 -10.1370
97 2.0000 -0.3656253 -9.9492
98 2.0000 -0.3609465 -9.8219
99 2.0000 -0.3387171 -9.2170
100 2.0000 -0.3131008 -8.5199 (HOMO)
101 0.0000 -0.2923607 -7.9555 (LUMO)
102 -0.2635997 -7.1729
103 -0.2428066 -6.6071
104 -0.2309222 -6.2837
105 -0.2270372 -6.1780
... ... ...
200 0.7610955 20.7105
-------------------------------------------------------------
HL-Gap 0.0207401 Eh 0.5644 eV
Fermi-level -0.3027307 Eh -8.2377 eV
SCC (total) 0 d, 0 h, 0 min, 0.153 sec
SCC setup ... 0 min, 0.001 sec ( 0.409%)
Dispersion ... 0 min, 0.002 sec ( 1.135%)
classical contributions ... 0 min, 0.000 sec ( 0.237%)
integral evaluation ... 0 min, 0.023 sec ( 14.872%)
iterations ... 0 min, 0.053 sec ( 34.850%)
molecular gradient ... 0 min, 0.074 sec ( 47.933%)
printout ... 0 min, 0.001 sec ( 0.553%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.429041028347 Eh ::
:: gradient norm 0.150032458377 Eh/a0 ::
:: HOMO-LUMO gap 0.564366877879 eV ::
::.................................................::
:: SCC energy -108.344792702370 Eh ::
:: -> isotropic ES 0.006042267380 Eh ::
:: -> anisotropic ES 0.012105304395 Eh ::
:: -> anisotropic XC 0.047940501136 Eh ::
:: -> dispersion -0.113509467632 Eh ::
:: repulsion energy 1.915481921940 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.429041028347 Eh |
| GRADIENT NORM 0.150032458377 Eh/α |
| HOMO-LUMO GAP 0.564366877879 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:33.143
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.184 sec
* cpu-time: 0 d, 0 h, 0 min, 0.183 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.154 sec
* cpu-time: 0 d, 0 h, 0 min, 0.153 sec
* ratio c/w: 0.994 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.429041028350
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.429041028 Eh
Current gradient norm .... 0.150032458 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 .... 0.024956322
Lowest eigenvalues of augmented Hessian:
-1.188432790 -0.022528557 -0.000012849 0.007934121 0.009680723
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 3.611611317
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0519639414 RMS(Int)= 0.0130909477
Iter 1: RMS(Cart)= 0.0011293311 RMS(Int)= 0.0004082233
Iter 2: RMS(Cart)= 0.0000470649 RMS(Int)= 0.0000178284
Iter 3: RMS(Cart)= 0.0000024747 RMS(Int)= 0.0000010940
Iter 4: RMS(Cart)= 0.0000001239 RMS(Int)= 0.0000000595
Iter 5: RMS(Cart)= 0.0000000069 RMS(Int)= 0.0000000035
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0061698832 0.0000050000 NO
RMS gradient 0.0049749614 0.0001000000 NO
MAX gradient 0.0372793898 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0901081617 0.0040000000 NO
........................................................
Max(Bonds) 0.0037 Max(Angles) 1.07
Max(Dihed) 5.16 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) 1.3272 -0.006014 -0.0001 1.3271
2. B(C 2,C 1) 1.4975 -0.000730 -0.0003 1.4972
3. B(C 3,C 2) 1.5169 -0.004951 0.0003 1.5172
4. B(C 4,C 3) 1.5217 -0.001423 -0.0000 1.5216
5. B(C 5,C 4) 1.5120 0.002838 0.0008 1.5128
6. B(C 6,C 5) 1.4772 0.013313 -0.0037 1.4735
7. B(C 7,C 6) 1.4764 -0.012829 0.0011 1.4774
8. B(C 8,C 7) 1.5312 -0.006644 0.0002 1.5314
9. B(C 9,C 8) 1.5313 0.001686 0.0013 1.5326
10. B(C 10,C 9) 1.4968 -0.008134 -0.0000 1.4968
11. B(C 11,C 10) 1.4195 0.030080 -0.0012 1.4184
12. B(C 12,C 11) 1.5093 0.004412 -0.0000 1.5093
13. B(C 13,C 12) 1.5276 -0.000504 0.0001 1.5276
14. B(C 14,C 13) 1.4982 -0.002234 -0.0000 1.4981
15. B(C 15,C 14) 1.3878 0.005066 -0.0001 1.3877
16. B(C 16,C 15) 1.3756 -0.008686 0.0002 1.3758
17. B(C 17,C 16) 1.3866 0.003549 0.0000 1.3866
18. B(C 18,C 17) 1.5012 -0.001285 -0.0000 1.5012
19. B(C 19,C 18) 1.5290 -0.001845 -0.0000 1.5290
20. B(C 20,C 19) 1.5023 -0.001488 0.0002 1.5025
21. B(C 21,C 20) 1.3648 -0.002437 -0.0001 1.3647
22. B(C 22,C 21) 1.4027 -0.009894 0.0004 1.4031
23. B(C 23,C 22) 1.3897 -0.000438 -0.0003 1.3894
24. B(C 24,C 23) 1.3858 -0.008576 0.0000 1.3858
25. B(C 25,C 24) 1.4103 -0.002734 0.0001 1.4104
26. B(C 26,C 25) 1.3596 -0.004443 -0.0002 1.3594
27. B(C 27,C 26) 1.4031 -0.001289 0.0002 1.4033
28. B(C 27,C 0) 1.4493 -0.003218 -0.0001 1.4492
29. B(C 28,C 27) 1.4014 0.002380 -0.0003 1.4011
30. B(C 29,C 28) 1.3868 -0.011713 0.0011 1.3878
31. B(C 29,C 24) 1.4281 0.000320 -0.0000 1.4281
32. B(C 30,C 29) 1.4354 0.005413 -0.0003 1.4352
33. B(C 31,C 30) 1.4064 -0.008541 0.0006 1.4070
34. B(C 32,C 31) 1.4082 -0.019282 0.0005 1.4088
35. B(C 32,C 5) 1.3961 -0.003286 -0.0023 1.3938
36. B(C 33,C 32) 1.5195 0.001081 0.0006 1.5202
37. B(C 33,C 28) 1.5084 -0.004006 0.0008 1.5093
38. B(C 33,C 2) 1.5230 -0.006597 -0.0005 1.5225
39. B(C 34,C 31) 1.4791 0.037279 -0.0012 1.4779
40. B(C 35,C 34) 1.4252 -0.010275 0.0000 1.4253
41. B(C 35,C 10) 1.3850 -0.019487 0.0003 1.3852
42. B(C 35,C 6) 1.4022 0.002645 -0.0033 1.3989
43. B(C 36,C 34) 1.3896 -0.009735 0.0004 1.3901
44. B(C 37,C 36) 1.4404 0.016743 -0.0006 1.4399
45. B(C 37,C 11) 1.3833 -0.022042 0.0010 1.3843
46. B(C 38,C 37) 1.4573 0.012433 -0.0006 1.4568
47. B(C 38,C 14) 1.3936 -0.007082 0.0001 1.3937
48. B(C 39,C 38) 1.4105 -0.005650 0.0000 1.4106
49. B(C 39,C 17) 1.3960 -0.004705 0.0000 1.3961
50. B(C 40,C 39) 1.4488 0.010639 -0.0001 1.4487
51. B(C 40,C 20) 1.4063 -0.005602 0.0002 1.4065
52. B(C 41,C 40) 1.4062 0.001747 -0.0002 1.4059
53. B(C 41,C 36) 1.4363 0.006688 -0.0002 1.4361
54. B(C 42,C 41) 1.4160 0.001857 0.0005 1.4165
55. B(C 42,C 30) 1.4191 0.002637 0.0001 1.4192
56. B(C 42,C 22) 1.4242 0.000194 0.0000 1.4242
57. B(H 43,C 0) 1.0810 -0.000336 -0.0000 1.0810
58. B(H 44,C 1) 1.0786 -0.000629 -0.0000 1.0786
59. B(H 45,C 2) 1.1059 0.000463 0.0003 1.1062
60. B(H 46,C 3) 1.0907 -0.002485 0.0001 1.0907
61. B(H 47,C 3) 1.0953 0.001317 0.0000 1.0953
62. B(H 48,C 4) 1.0973 0.008022 -0.0010 1.0963
63. B(H 49,C 4) 1.0928 -0.002660 0.0006 1.0935
64. B(H 50,C 7) 1.0909 -0.002800 -0.0000 1.0908
65. B(H 51,C 7) 1.0968 0.006306 -0.0004 1.0964
66. B(H 52,C 8) 1.0904 -0.003167 0.0002 1.0906
67. B(H 53,C 8) 1.0953 0.001554 -0.0001 1.0952
68. B(H 54,C 9) 1.0988 -0.000927 0.0000 1.0988
69. B(H 55,C 9) 1.0875 -0.001665 0.0002 1.0877
70. B(H 56,C 12) 1.0957 -0.000165 -0.0000 1.0957
71. B(H 57,C 12) 1.0888 -0.001955 0.0003 1.0891
72. B(H 58,C 13) 1.0970 0.000497 0.0001 1.0971
73. B(H 59,C 13) 1.0924 -0.000593 -0.0000 1.0924
74. B(H 60,C 15) 1.0803 -0.000502 0.0000 1.0803
75. B(H 61,C 16) 1.0808 -0.000252 0.0000 1.0808
76. B(H 62,C 18) 1.0944 -0.000212 0.0000 1.0944
77. B(H 63,C 18) 1.0941 0.000086 -0.0000 1.0941
78. B(H 64,C 19) 1.0936 -0.000175 0.0002 1.0938
79. B(H 65,C 19) 1.0945 0.000243 -0.0002 1.0943
80. B(H 66,C 21) 1.0809 -0.000573 0.0000 1.0809
81. B(H 67,C 23) 1.0797 -0.000490 -0.0000 1.0797
82. B(H 68,C 25) 1.0805 -0.000053 -0.0001 1.0804
83. B(H 69,C 26) 1.0814 -0.000075 -0.0000 1.0814
84. B(H 70,C 33) 1.1038 0.002461 -0.0001 1.1037
85. A(C 1,C 0,C 27) 120.41 0.000326 -0.01 120.40
86. A(C 27,C 0,H 43) 117.95 0.000078 -0.01 117.94
87. A(C 1,C 0,H 43) 121.45 -0.000627 0.04 121.49
88. A(C 0,C 1,C 2) 118.82 0.001381 0.01 118.83
89. A(C 0,C 1,H 44) 122.58 -0.000599 0.02 122.60
90. A(C 2,C 1,H 44) 118.57 -0.000863 -0.01 118.56
91. A(C 33,C 2,H 45) 103.19 0.001836 -0.42 102.78
92. A(C 3,C 2,C 33) 113.14 -0.000327 0.28 113.42
93. A(C 1,C 2,H 45) 108.89 0.000336 0.15 109.05
94. A(C 1,C 2,C 33) 107.42 -0.002968 0.27 107.69
95. A(C 1,C 2,C 3) 116.16 0.005698 -0.25 115.92
96. A(C 3,C 2,H 45) 107.19 -0.004932 -0.07 107.12
97. A(C 2,C 3,C 4) 108.63 0.003755 0.10 108.73
98. A(C 4,C 3,H 46) 113.07 -0.004313 0.20 113.27
99. A(C 2,C 3,H 47) 110.44 -0.000816 0.21 110.65
100. A(C 4,C 3,H 47) 107.07 0.000978 -0.19 106.88
101. A(C 2,C 3,H 46) 109.26 -0.000762 -0.28 108.98
102. A(H 46,C 3,H 47) 108.36 0.001162 -0.03 108.34
103. A(C 3,C 4,H 48) 111.86 -0.000497 0.38 112.24
104. A(C 3,C 4,H 49) 110.60 0.001439 -0.17 110.43
105. A(C 5,C 4,H 48) 116.53 0.013370 0.43 116.95
106. A(C 3,C 4,C 5) 103.12 -0.008882 -0.08 103.04
107. A(H 48,C 4,H 49) 110.94 0.001167 0.02 110.95
108. A(C 5,C 4,H 49) 103.24 -0.007611 -0.72 102.52
109. A(C 4,C 5,C 6) 120.50 -0.002954 -0.68 119.82
110. A(C 4,C 5,C 32) 121.38 -0.002013 1.07 122.45
111. A(C 6,C 5,C 32) 113.05 0.003667 0.30 113.34
112. A(C 7,C 6,C 35) 116.68 -0.001520 0.33 117.00
113. A(C 5,C 6,C 35) 118.11 0.008568 0.37 118.48
114. A(C 5,C 6,C 7) 124.03 -0.007312 -0.27 123.76
115. A(C 6,C 7,H 51) 117.11 0.011811 -0.05 117.06
116. A(C 8,C 7,H 50) 108.63 0.000992 0.15 108.79
117. A(C 6,C 7,H 50) 109.72 -0.001302 -0.03 109.69
118. A(C 6,C 7,C 8) 99.04 -0.014469 0.16 99.20
119. A(H 50,C 7,H 51) 108.92 -0.002234 0.00 108.92
120. A(C 8,C 7,H 51) 112.89 0.004091 -0.22 112.67
121. A(C 7,C 8,C 9) 112.27 0.006771 0.07 112.34
122. A(C 9,C 8,H 52) 108.82 -0.001103 -0.09 108.74
123. A(C 7,C 8,H 52) 110.77 -0.006379 0.02 110.79
124. A(C 9,C 8,H 53) 109.70 -0.001332 0.00 109.70
125. A(H 52,C 8,H 53) 107.82 0.001587 -0.06 107.77
126. A(C 7,C 8,H 53) 107.35 0.000320 0.05 107.40
127. A(C 8,C 9,H 55) 110.45 0.004342 -0.14 110.30
128. A(C 10,C 9,H 55) 114.66 0.000114 -0.28 114.38
129. A(C 8,C 9,C 10) 112.76 -0.001668 0.11 112.87
130. A(C 10,C 9,H 54) 104.52 0.001394 0.32 104.84
131. A(C 8,C 9,H 54) 106.02 -0.005644 0.14 106.15
132. A(H 54,C 9,H 55) 107.77 0.000803 -0.10 107.67
133. A(C 11,C 10,C 35) 119.15 -0.000116 -0.02 119.13
134. A(C 9,C 10,C 35) 116.27 -0.010673 0.05 116.32
135. A(C 9,C 10,C 11) 124.28 0.010784 0.13 124.41
136. A(C 10,C 11,C 37) 119.40 -0.006530 -0.12 119.27
137. A(C 12,C 11,C 37) 120.83 -0.001635 0.05 120.88
138. A(C 10,C 11,C 12) 117.94 0.007679 -0.19 117.75
139. A(H 56,C 12,H 57) 107.71 0.001289 -0.03 107.68
140. A(C 13,C 12,H 57) 107.93 -0.002336 -0.04 107.89
141. A(C 11,C 12,C 13) 116.13 0.001569 -0.00 116.13
142. A(C 11,C 12,H 57) 110.51 0.001365 -0.06 110.45
143. A(C 13,C 12,H 56) 108.65 -0.000986 0.09 108.74
144. A(C 11,C 12,H 56) 105.59 -0.000841 0.05 105.64
145. A(C 12,C 13,C 14) 115.56 -0.000737 0.02 115.58
146. A(H 58,C 13,H 59) 106.40 -0.000097 0.00 106.40
147. A(C 12,C 13,H 59) 108.46 -0.000086 0.02 108.48
148. A(C 14,C 13,H 59) 109.26 0.000693 0.08 109.35
149. A(C 14,C 13,H 58) 106.65 -0.000302 -0.08 106.57
150. A(C 12,C 13,H 58) 110.14 0.000579 -0.05 110.09
151. A(C 13,C 14,C 15) 117.50 0.000038 0.03 117.53
152. A(C 15,C 14,C 38) 119.94 0.001289 -0.01 119.93
153. A(C 13,C 14,C 38) 122.52 -0.001312 -0.03 122.49
154. A(C 14,C 15,C 16) 120.56 -0.001495 -0.01 120.56
155. A(C 16,C 15,H 60) 120.14 0.000640 0.01 120.15
156. A(C 14,C 15,H 60) 119.29 0.000853 -0.01 119.28
157. A(C 15,C 16,H 61) 120.15 0.000833 -0.00 120.15
158. A(C 17,C 16,H 61) 119.18 0.000320 -0.01 119.17
159. A(C 15,C 16,C 17) 120.65 -0.001159 0.01 120.66
160. A(C 18,C 17,C 39) 123.66 0.001457 -0.00 123.66
161. A(C 16,C 17,C 39) 119.54 0.000838 -0.00 119.54
162. A(C 16,C 17,C 18) 116.79 -0.002296 0.00 116.79
163. A(C 19,C 18,H 62) 109.68 0.000228 0.07 109.75
164. A(C 19,C 18,H 63) 109.33 -0.000347 -0.06 109.26
165. A(H 62,C 18,H 63) 106.27 0.000048 0.00 106.27
166. A(C 17,C 18,H 63) 107.56 -0.000151 -0.03 107.53
167. A(C 17,C 18,H 62) 107.39 0.000090 0.03 107.42
168. A(C 17,C 18,C 19) 116.15 0.000127 -0.00 116.14
169. A(C 20,C 19,H 65) 107.53 0.000232 0.07 107.60
170. A(C 20,C 19,H 64) 107.59 -0.000016 -0.09 107.50
171. A(C 18,C 19,C 20) 116.00 -0.000186 0.03 116.03
172. A(C 18,C 19,H 64) 109.35 -0.000294 -0.03 109.32
173. A(H 64,C 19,H 65) 106.18 -0.000142 -0.01 106.18
174. A(C 18,C 19,H 65) 109.72 0.000406 0.02 109.75
175. A(C 19,C 20,C 21) 116.75 -0.004738 -0.03 116.71
176. A(C 21,C 20,C 40) 119.93 0.002391 -0.04 119.90
177. A(C 19,C 20,C 40) 123.32 0.002349 0.08 123.39
178. A(C 20,C 21,C 22) 122.14 0.000245 0.01 122.15
179. A(C 22,C 21,H 66) 118.22 -0.000108 -0.00 118.21
180. A(C 20,C 21,H 66) 119.62 -0.000146 -0.00 119.62
181. A(C 21,C 22,C 23) 119.89 -0.005701 -0.03 119.86
182. A(C 23,C 22,C 42) 121.17 0.004955 -0.02 121.16
183. A(C 21,C 22,C 42) 118.85 0.000710 0.05 118.90
184. A(C 22,C 23,C 24) 120.62 -0.000943 -0.02 120.60
185. A(C 24,C 23,H 67) 119.85 0.000541 0.02 119.87
186. A(C 22,C 23,H 67) 119.33 0.000291 0.03 119.36
187. A(C 23,C 24,C 29) 119.59 0.000114 0.03 119.61
188. A(C 23,C 24,C 25) 120.81 -0.001993 -0.08 120.73
189. A(C 25,C 24,C 29) 119.41 0.001787 0.04 119.46
190. A(C 24,C 25,C 26) 120.54 -0.001076 -0.05 120.49
191. A(C 26,C 25,H 68) 120.79 0.000296 0.04 120.83
192. A(C 24,C 25,H 68) 118.54 0.000706 0.01 118.56
193. A(C 25,C 26,C 27) 120.39 -0.000483 0.01 120.40
194. A(C 27,C 26,H 69) 119.51 0.001528 -0.02 119.49
195. A(C 25,C 26,H 69) 120.09 -0.001058 0.02 120.10
196. A(C 26,C 27,C 28) 119.27 -0.000765 0.06 119.33
197. A(C 0,C 27,C 28) 118.17 -0.004462 0.11 118.28
198. A(C 0,C 27,C 26) 122.36 0.005121 -0.13 122.23
199. A(C 29,C 28,C 33) 122.16 -0.003227 -0.02 122.14
200. A(C 27,C 28,C 33) 116.42 0.001588 0.13 116.55
201. A(C 27,C 28,C 29) 120.92 0.001264 -0.08 120.84
202. A(C 28,C 29,C 30) 120.78 -0.001586 0.01 120.79
203. A(C 24,C 29,C 30) 120.40 0.002463 -0.02 120.38
204. A(C 24,C 29,C 28) 118.27 -0.001154 -0.00 118.26
205. A(C 31,C 30,C 42) 119.82 -0.001963 -0.01 119.80
206. A(C 29,C 30,C 42) 118.38 -0.003392 -0.02 118.36
207. A(C 29,C 30,C 31) 121.34 0.005355 0.01 121.35
208. A(C 32,C 31,C 34) 121.68 0.006329 -0.05 121.63
209. A(C 30,C 31,C 34) 118.22 0.000292 -0.09 118.13
210. A(C 30,C 31,C 32) 119.32 -0.006781 0.04 119.37
211. A(C 31,C 32,C 33) 123.02 0.006556 0.04 123.05
212. A(C 5,C 32,C 33) 117.02 0.003469 0.14 117.15
213. A(C 5,C 32,C 31) 111.07 -0.014619 0.21 111.28
214. A(C 28,C 33,C 32) 112.72 -0.000784 0.01 112.72
215. A(C 2,C 33,C 32) 110.61 -0.002658 -0.41 110.20
216. A(C 2,C 33,C 28) 105.47 -0.002334 0.11 105.58
217. A(C 32,C 33,H 70) 108.72 -0.000851 0.04 108.76
218. A(C 28,C 33,H 70) 108.42 0.002615 -0.10 108.33
219. A(C 2,C 33,H 70) 110.87 0.004243 0.37 111.24
220. A(C 35,C 34,C 36) 117.47 -0.004089 -0.10 117.37
221. A(C 31,C 34,C 36) 120.88 -0.003119 0.11 120.99
222. A(C 31,C 34,C 35) 121.43 0.007308 0.06 121.49
223. A(C 10,C 35,C 34) 121.72 0.007250 0.21 121.93
224. A(C 6,C 35,C 34) 110.77 -0.020755 -0.02 110.75
225. A(C 6,C 35,C 10) 124.20 0.012133 0.01 124.22
226. A(C 37,C 36,C 41) 120.11 -0.002857 0.02 120.13
227. A(C 34,C 36,C 41) 119.52 -0.001765 -0.05 119.47
228. A(C 34,C 36,C 37) 120.28 0.004482 -0.01 120.27
229. A(C 36,C 37,C 38) 118.63 -0.000819 0.00 118.63
230. A(C 11,C 37,C 38) 121.27 0.002537 0.04 121.32
231. A(C 11,C 37,C 36) 119.64 -0.001871 0.04 119.68
232. A(C 37,C 38,C 39) 120.28 0.000057 0.01 120.29
233. A(C 14,C 38,C 39) 119.28 0.000259 0.02 119.31
234. A(C 14,C 38,C 37) 120.27 -0.000379 0.00 120.27
235. A(C 38,C 39,C 40) 120.15 0.001251 -0.00 120.15
236. A(C 17,C 39,C 40) 119.77 -0.001537 0.04 119.81
237. A(C 17,C 39,C 38) 119.87 0.000253 -0.01 119.85
238. A(C 39,C 40,C 41) 119.96 0.002537 -0.01 119.95
239. A(C 20,C 40,C 41) 119.73 -0.000286 0.02 119.75
240. A(C 20,C 40,C 39) 120.19 -0.002261 0.00 120.19
241. A(C 40,C 41,C 42) 120.29 -0.003499 0.05 120.34
242. A(C 36,C 41,C 42) 119.14 0.003606 -0.07 119.07
243. A(C 36,C 41,C 40) 120.48 -0.000163 0.01 120.49
244. A(C 30,C 42,C 41) 121.79 0.002916 0.06 121.85
245. A(C 22,C 42,C 41) 118.89 0.000349 -0.09 118.79
246. A(C 22,C 42,C 30) 119.32 -0.003276 0.03 119.34
247. D(C 2,C 1,C 0,C 27) 1.36 0.000707 -0.23 1.13
248. D(H 44,C 1,C 0,C 27) -176.56 0.003366 -0.89 -177.46
249. D(H 44,C 1,C 0,H 43) -1.68 0.000397 -0.65 -2.33
250. D(C 2,C 1,C 0,H 43) 176.24 -0.002262 0.02 176.26
251. D(C 3,C 2,C 1,H 44) -13.14 0.002994 1.02 -12.12
252. D(C 33,C 2,C 1,C 0) 41.05 0.004121 -0.05 41.00
253. D(C 33,C 2,C 1,H 44) -140.95 0.001572 0.59 -140.35
254. D(H 45,C 2,C 1,H 44) 107.94 0.000741 0.87 108.81
255. D(H 45,C 2,C 1,C 0) -70.06 0.003289 0.23 -69.83
256. D(C 3,C 2,C 1,C 0) 168.86 0.005542 0.38 169.24
257. D(H 46,C 3,C 2,C 33) 171.69 -0.002429 -0.70 171.00
258. D(C 4,C 3,C 2,C 33) -64.54 -0.005827 -0.57 -65.11
259. D(C 4,C 3,C 2,C 1) 170.52 -0.006273 -0.99 169.53
260. D(H 47,C 3,C 2,C 33) 52.60 -0.002888 -0.62 51.98
261. D(H 46,C 3,C 2,C 1) 46.76 -0.002875 -1.12 45.63
262. D(H 47,C 3,C 2,H 45) 165.68 -0.003788 -1.02 164.65
263. D(C 4,C 3,C 2,H 45) 48.54 -0.006727 -0.97 47.57
264. D(H 47,C 3,C 2,C 1) -72.34 -0.003334 -1.04 -73.39
265. D(H 46,C 3,C 2,H 45) -75.22 -0.003329 -1.10 -76.33
266. D(H 48,C 4,C 3,C 2) -63.48 -0.002533 -1.68 -65.16
267. D(C 5,C 4,C 3,C 2) 62.51 0.007628 -1.00 61.51
268. D(H 48,C 4,C 3,H 47) 177.25 -0.004143 -1.88 175.38
269. D(H 49,C 4,C 3,C 2) 172.32 -0.004753 -1.89 170.43
270. D(H 49,C 4,C 3,H 46) -66.22 -0.005899 -2.04 -68.26
271. D(H 49,C 4,C 3,H 47) 53.05 -0.006363 -2.09 50.96
272. D(C 5,C 4,C 3,H 46) -176.03 0.006482 -1.15 -177.18
273. D(C 5,C 4,C 3,H 47) -56.76 0.006018 -1.19 -57.95
274. D(H 48,C 4,C 3,H 46) 57.98 -0.003679 -1.83 56.15
275. D(C 6,C 5,C 4,H 48) -84.03 -0.001835 0.67 -83.36
276. D(C 6,C 5,C 4,H 49) 37.83 0.001903 0.40 38.22
277. D(C 6,C 5,C 4,C 3) 153.04 -0.002616 -0.01 153.03
278. D(C 32,C 5,C 4,H 48) 69.04 -0.004148 2.37 71.41
279. D(C 32,C 5,C 4,H 49) -169.10 -0.000410 2.10 -167.01
280. D(C 32,C 5,C 4,C 3) -53.89 -0.004929 1.69 -52.20
281. D(C 35,C 6,C 5,C 4) 95.18 -0.023735 2.59 97.78
282. D(C 35,C 6,C 5,C 32) -59.97 -0.020336 0.80 -59.18
283. D(C 7,C 6,C 5,C 4) -97.69 -0.025219 5.16 -92.53
284. D(C 7,C 6,C 5,C 32) 107.16 -0.021820 3.36 110.52
285. D(H 51,C 7,C 6,C 35) 63.68 -0.002097 0.51 64.19
286. D(H 50,C 7,C 6,C 5) 21.16 0.003312 -2.13 19.04
287. D(C 8,C 7,C 6,C 35) -57.92 -0.002942 0.69 -57.22
288. D(C 8,C 7,C 6,C 5) 134.79 -0.002682 -1.88 132.90
289. D(H 51,C 7,C 6,C 5) -103.62 -0.001836 -2.07 -105.68
290. D(H 50,C 7,C 6,C 35) -171.54 0.003051 0.45 -171.09
291. D(H 53,C 8,C 7,H 51) -177.12 -0.003161 -0.42 -177.54
292. D(H 53,C 8,C 7,H 50) 61.96 -0.003670 -0.39 61.57
293. D(H 52,C 8,C 7,H 51) 65.39 -0.001753 -0.38 65.01
294. D(H 52,C 8,C 7,C 6) -169.99 0.005259 -0.45 -170.44
295. D(H 52,C 8,C 7,H 50) -55.52 -0.002262 -0.36 -55.88
296. D(C 9,C 8,C 7,H 51) -56.49 -0.000500 -0.34 -56.83
297. D(H 53,C 8,C 7,C 6) -52.51 0.003851 -0.48 -52.99
298. D(C 9,C 8,C 7,H 50) -177.41 -0.001009 -0.31 -177.72
299. D(C 9,C 8,C 7,C 6) 68.12 0.006512 -0.40 67.72
300. D(H 55,C 9,C 8,H 53) -55.78 -0.002438 1.31 -54.47
301. D(H 55,C 9,C 8,C 7) -175.04 -0.006280 1.21 -173.84
302. D(H 55,C 9,C 8,H 52) 61.97 -0.001931 1.20 63.16
303. D(H 54,C 9,C 8,H 52) -54.52 -0.001921 1.32 -53.20
304. D(H 54,C 9,C 8,H 53) -172.26 -0.002428 1.43 -170.83
305. D(C 10,C 9,C 8,H 53) 73.96 0.000041 0.91 74.87
306. D(H 54,C 9,C 8,C 7) 68.47 -0.006270 1.33 69.80
307. D(C 10,C 9,C 8,H 52) -168.30 0.000548 0.80 -167.50
308. D(C 10,C 9,C 8,C 7) -45.31 -0.003800 0.81 -44.50
309. D(C 11,C 10,C 9,C 8) 179.57 -0.007726 -0.25 179.33
310. D(C 11,C 10,C 9,H 54) 64.88 -0.001050 -0.65 64.24
311. D(C 35,C 10,C 9,H 55) 133.54 -0.002831 -1.97 131.58
312. D(C 35,C 10,C 9,C 8) 6.00 -0.007550 -1.63 4.36
313. D(C 11,C 10,C 9,H 55) -52.88 -0.003006 -0.58 -53.46
314. D(C 35,C 10,C 9,H 54) -108.69 -0.000874 -2.03 -110.73
315. D(C 37,C 11,C 10,C 35) -1.85 -0.000018 -1.81 -3.66
316. D(C 37,C 11,C 10,C 9) -175.25 0.000764 -3.26 -178.51
317. D(C 12,C 11,C 10,C 35) -166.59 0.002192 -0.96 -167.55
318. D(C 12,C 11,C 10,C 9) 20.01 0.002974 -2.41 17.60
319. D(H 57,C 12,C 11,C 37) 144.26 -0.000161 -0.65 143.61
320. D(H 57,C 12,C 11,C 10) -51.23 -0.003155 -1.52 -52.75
321. D(H 56,C 12,C 11,C 37) -99.53 0.001566 -0.69 -100.23
322. D(H 56,C 12,C 11,C 10) 64.97 -0.001428 -1.56 63.41
323. D(C 13,C 12,C 11,C 37) 20.91 0.000657 -0.55 20.36
324. D(C 13,C 12,C 11,C 10) -174.58 -0.002337 -1.42 -176.00
325. D(H 59,C 13,C 12,H 56) -24.46 -0.000472 -0.18 -24.64
326. D(H 58,C 13,C 12,H 57) -23.98 -0.000885 -0.18 -24.17
327. D(H 58,C 13,C 12,H 56) -140.52 -0.000626 -0.17 -140.69
328. D(H 58,C 13,C 12,C 11) 100.70 0.000168 -0.30 100.40
329. D(H 59,C 13,C 12,C 11) -143.24 0.000322 -0.31 -143.55
330. D(C 14,C 13,C 12,H 57) -144.89 -0.000410 -0.06 -144.94
331. D(C 14,C 13,C 12,H 56) 98.58 -0.000151 -0.05 98.54
332. D(H 59,C 13,C 12,H 57) 92.08 -0.000731 -0.19 91.88
333. D(C 14,C 13,C 12,C 11) -20.21 0.000643 -0.17 -20.38
334. D(C 38,C 14,C 13,H 58) -112.46 -0.001718 0.85 -111.61
335. D(C 38,C 14,C 13,H 59) 132.92 -0.001786 0.85 133.76
336. D(C 15,C 14,C 13,H 58) 65.05 -0.001292 0.75 65.80
337. D(C 15,C 14,C 13,H 59) -49.57 -0.001360 0.75 -48.82
338. D(C 38,C 14,C 13,C 12) 10.31 -0.001689 0.74 11.05
339. D(C 15,C 14,C 13,C 12) -172.18 -0.001264 0.64 -171.53
340. D(H 60,C 15,C 14,C 38) 178.89 0.000144 0.10 178.99
341. D(H 60,C 15,C 14,C 13) 1.31 -0.000203 0.19 1.51
342. D(C 16,C 15,C 14,C 38) -2.02 0.000042 0.11 -1.91
343. D(C 16,C 15,C 14,C 13) -179.60 -0.000306 0.21 -179.39
344. D(H 61,C 16,C 15,C 14) -178.86 -0.000135 -0.07 -178.92
345. D(C 17,C 16,C 15,H 60) -178.30 -0.000006 0.05 -178.26
346. D(C 17,C 16,C 15,C 14) 2.62 0.000096 0.03 2.65
347. D(H 61,C 16,C 15,H 60) 0.22 -0.000237 -0.05 0.17
348. D(C 39,C 17,C 16,H 61) -178.37 0.000031 -0.08 -178.44
349. D(C 39,C 17,C 16,C 15) 0.18 -0.000189 -0.17 0.00
350. D(C 18,C 17,C 16,H 61) 2.30 0.000049 -0.04 2.26
351. D(C 18,C 17,C 16,C 15) -179.16 -0.000172 -0.14 -179.30
352. D(H 63,C 18,C 17,C 39) 132.07 -0.000122 0.60 132.67
353. D(H 62,C 18,C 17,C 39) -113.91 -0.000096 0.60 -113.31
354. D(H 62,C 18,C 17,C 16) 65.39 -0.000120 0.57 65.96
355. D(H 63,C 18,C 17,C 16) -48.63 -0.000147 0.56 -48.06
356. D(C 19,C 18,C 17,C 39) 9.25 0.000364 0.72 9.96
357. D(C 19,C 18,C 17,C 16) -171.45 0.000340 0.68 -170.77
358. D(H 65,C 19,C 18,H 63) 114.55 0.000003 -1.82 112.73
359. D(H 65,C 19,C 18,C 17) -123.56 -0.000382 -1.92 -125.47
360. D(H 64,C 19,C 18,H 63) -1.54 0.000113 -1.81 -3.34
361. D(H 64,C 19,C 18,H 62) -117.69 0.000124 -1.81 -119.50
362. D(H 64,C 19,C 18,C 17) 120.36 -0.000272 -1.91 118.45
363. D(C 20,C 19,C 18,H 63) -123.39 0.000501 -1.68 -125.07
364. D(H 65,C 19,C 18,H 62) -1.60 0.000015 -1.82 -3.43
365. D(C 20,C 19,C 18,H 62) 120.46 0.000512 -1.69 118.77
366. D(C 20,C 19,C 18,C 17) -1.50 0.000116 -1.78 -3.28
367. D(C 40,C 20,C 19,H 65) 117.21 0.000270 2.03 119.24
368. D(C 40,C 20,C 19,H 64) -128.79 0.000210 2.01 -126.77
369. D(C 40,C 20,C 19,C 18) -6.00 -0.000316 1.92 -4.08
370. D(C 21,C 20,C 19,H 65) -62.01 0.000085 1.66 -60.35
371. D(C 21,C 20,C 19,H 64) 51.99 0.000026 1.65 53.64
372. D(C 21,C 20,C 19,C 18) 174.77 -0.000501 1.56 176.33
373. D(C 22,C 21,C 20,C 19) 175.11 -0.000795 0.39 175.50
374. D(H 66,C 21,C 20,C 40) 177.62 -0.000593 -0.07 177.55
375. D(H 66,C 21,C 20,C 19) -3.13 -0.000413 0.28 -2.85
376. D(C 22,C 21,C 20,C 40) -4.14 -0.000975 0.04 -4.10
377. D(C 42,C 22,C 21,H 66) -178.87 0.000334 0.36 -178.52
378. D(C 42,C 22,C 21,C 20) 2.87 0.000711 0.24 3.11
379. D(C 23,C 22,C 21,H 66) 4.44 0.000860 0.37 4.82
380. D(C 23,C 22,C 21,C 20) -173.82 0.001237 0.26 -173.56
381. D(H 67,C 23,C 22,C 42) -179.90 0.000628 0.02 -179.88
382. D(H 67,C 23,C 22,C 21) -3.30 -0.000066 0.01 -3.29
383. D(C 24,C 23,C 22,C 42) -5.02 -0.000774 -0.06 -5.08
384. D(C 24,C 23,C 22,C 21) 171.58 -0.001467 -0.07 171.51
385. D(C 29,C 24,C 23,H 67) -178.82 -0.000631 0.13 -178.69
386. D(C 29,C 24,C 23,C 22) 6.33 0.000790 0.20 6.53
387. D(C 25,C 24,C 23,H 67) 6.26 0.000477 0.17 6.43
388. D(C 25,C 24,C 23,C 22) -168.60 0.001899 0.25 -168.35
389. D(H 68,C 25,C 24,C 29) 175.05 -0.000572 -0.15 174.90
390. D(H 68,C 25,C 24,C 23) -10.02 -0.001762 -0.20 -10.21
391. D(C 26,C 25,C 24,C 29) -8.97 -0.001745 0.01 -8.96
392. D(C 26,C 25,C 24,C 23) 165.96 -0.002935 -0.04 165.93
393. D(H 69,C 26,C 25,H 68) 2.79 0.000416 0.26 3.05
394. D(H 69,C 26,C 25,C 24) -173.10 0.001602 0.10 -173.00
395. D(C 27,C 26,C 25,H 68) -178.44 -0.000238 0.31 -178.13
396. D(C 27,C 26,C 25,C 24) 5.67 0.000948 0.15 5.83
397. D(C 28,C 27,C 26,H 69) -176.94 -0.000229 -0.09 -177.02
398. D(C 28,C 27,C 26,C 25) 4.29 0.000453 -0.14 4.15
399. D(C 0,C 27,C 26,H 69) 8.42 0.001371 -0.75 7.67
400. D(C 0,C 27,C 26,C 25) -170.35 0.002053 -0.80 -171.16
401. D(C 28,C 27,C 0,H 43) 165.36 0.000596 -0.10 165.26
402. D(C 28,C 27,C 0,C 1) -19.58 -0.002307 0.15 -19.44
403. D(C 26,C 27,C 0,H 43) -19.94 -0.000805 0.55 -19.39
404. D(C 26,C 27,C 0,C 1) 155.11 -0.003709 0.79 155.91
405. D(C 33,C 28,C 27,C 26) 176.86 0.001150 -0.33 176.53
406. D(C 33,C 28,C 27,C 0) -8.27 0.000124 0.29 -7.98
407. D(C 29,C 28,C 27,C 26) -11.13 -0.002054 -0.02 -11.15
408. D(C 29,C 28,C 27,C 0) 163.74 -0.003081 0.59 164.33
409. D(C 30,C 29,C 28,C 33) 7.72 0.000369 0.56 8.28
410. D(C 30,C 29,C 28,C 27) -163.83 0.003344 0.23 -163.60
411. D(C 24,C 29,C 28,C 33) 179.27 -0.001546 0.51 179.78
412. D(C 24,C 29,C 28,C 27) 7.72 0.001429 0.18 7.91
413. D(C 30,C 29,C 24,C 25) 173.81 -0.001843 -0.22 173.58
414. D(C 30,C 29,C 24,C 23) -1.19 -0.000558 -0.17 -1.36
415. D(C 28,C 29,C 24,C 25) 2.22 0.000417 -0.17 2.05
416. D(C 28,C 29,C 24,C 23) -172.78 0.001702 -0.12 -172.89
417. D(C 42,C 30,C 29,C 28) 166.18 -0.002235 -0.05 166.13
418. D(C 42,C 30,C 29,C 24) -5.20 0.000035 0.00 -5.20
419. D(C 31,C 30,C 29,C 28) -5.97 -0.002065 0.23 -5.74
420. D(C 31,C 30,C 29,C 24) -177.35 0.000205 0.28 -177.07
421. D(C 34,C 31,C 30,C 42) -3.40 -0.000240 -0.11 -3.52
422. D(C 34,C 31,C 30,C 29) 168.64 -0.000512 -0.39 168.25
423. D(C 32,C 31,C 30,C 42) -173.50 0.000122 0.23 -173.27
424. D(C 32,C 31,C 30,C 29) -1.46 -0.000150 -0.05 -1.51
425. D(C 33,C 32,C 31,C 34) -162.61 0.004674 -0.54 -163.16
426. D(C 33,C 32,C 31,C 30) 7.13 0.003620 -0.90 6.23
427. D(C 5,C 32,C 31,C 34) -16.42 -0.002809 0.18 -16.24
428. D(C 5,C 32,C 31,C 30) 153.32 -0.003863 -0.18 153.14
429. D(C 33,C 32,C 5,C 6) -165.27 -0.000137 -0.20 -165.47
430. D(C 33,C 32,C 5,C 4) 39.82 0.003540 -1.52 38.30
431. D(C 31,C 32,C 5,C 6) 46.32 0.005200 -0.82 45.49
432. D(C 31,C 32,C 5,C 4) -108.59 0.008878 -2.14 -110.74
433. D(H 70,C 33,C 32,C 5) 90.17 0.006232 0.86 91.03
434. D(C 28,C 33,C 32,C 31) -5.24 -0.004883 1.55 -3.70
435. D(C 28,C 33,C 32,C 5) -149.59 0.008440 0.76 -148.83
436. D(C 2,C 33,C 32,C 5) -31.79 0.003203 0.64 -31.15
437. D(H 70,C 33,C 28,C 29) 118.17 0.002110 -1.37 116.79
438. D(H 70,C 33,C 28,C 27) -69.93 -0.000742 -1.08 -71.01
439. D(C 32,C 33,C 28,C 29) -2.24 0.001893 -1.36 -3.60
440. D(C 32,C 33,C 28,C 27) 169.66 -0.000959 -1.06 168.60
441. D(C 2,C 33,C 28,C 29) -123.03 0.007121 -0.94 -123.96
442. D(C 2,C 33,C 28,C 27) 48.87 0.004269 -0.64 48.23
443. D(H 70,C 33,C 2,H 45) 168.95 -0.000440 0.71 169.66
444. D(H 70,C 33,C 2,C 3) -75.56 -0.005348 0.50 -75.06
445. D(H 70,C 33,C 2,C 1) 53.98 -0.000452 0.61 54.60
446. D(C 32,C 33,C 2,H 45) -70.36 -0.000467 0.72 -69.64
447. D(C 32,C 33,C 2,C 3) 45.13 -0.005375 0.51 45.64
448. D(C 2,C 33,C 32,C 31) 112.56 -0.010120 1.42 113.98
449. D(C 32,C 33,C 2,C 1) 174.67 -0.000479 0.63 175.30
450. D(C 28,C 33,C 2,H 45) 51.79 -0.004355 0.58 52.37
451. D(C 28,C 33,C 2,C 3) 167.28 -0.009263 0.37 167.65
452. D(H 70,C 33,C 32,C 31) -125.48 -0.007091 1.64 -123.84
453. D(C 28,C 33,C 2,C 1) -63.18 -0.004367 0.48 -62.69
454. D(C 36,C 34,C 31,C 32) 178.39 -0.001597 -0.12 178.27
455. D(C 36,C 34,C 31,C 30) 8.54 0.000156 0.21 8.75
456. D(C 35,C 34,C 31,C 32) -7.11 -0.000564 0.61 -6.50
457. D(C 35,C 34,C 31,C 30) -176.96 0.001189 0.94 -176.02
458. D(C 10,C 35,C 34,C 31) -161.97 0.000955 -1.04 -163.02
459. D(C 6,C 35,C 34,C 36) 172.97 0.000044 0.16 173.13
460. D(C 6,C 35,C 34,C 31) -1.71 -0.000980 -0.55 -2.26
461. D(C 34,C 35,C 10,C 11) -11.52 -0.003383 1.48 -10.03
462. D(C 34,C 35,C 10,C 9) 162.41 -0.002759 2.81 165.21
463. D(C 6,C 35,C 10,C 11) -169.07 0.005504 0.92 -168.15
464. D(C 6,C 35,C 10,C 9) 4.86 0.006128 2.24 7.09
465. D(C 34,C 35,C 6,C 7) -134.61 0.007721 -2.41 -137.02
466. D(C 34,C 35,C 6,C 5) 33.46 0.005468 -0.04 33.42
467. D(C 10,C 35,C 6,C 7) 25.06 0.004329 -1.85 23.20
468. D(C 10,C 35,C 34,C 36) 12.71 0.001978 -0.33 12.38
469. D(C 10,C 35,C 6,C 5) -166.87 0.002076 0.51 -166.35
470. D(C 41,C 36,C 34,C 35) 175.59 -0.001300 -0.94 174.65
471. D(C 41,C 36,C 34,C 31) -9.69 0.000303 -0.23 -9.93
472. D(C 37,C 36,C 34,C 35) -0.85 0.001416 -0.48 -1.34
473. D(C 37,C 36,C 34,C 31) 173.86 0.003019 0.22 174.08
474. D(C 38,C 37,C 36,C 34) 175.53 -0.002538 -0.47 175.06
475. D(C 11,C 37,C 36,C 41) 171.50 -0.000929 0.61 172.11
476. D(C 11,C 37,C 36,C 34) -12.07 -0.003620 0.15 -11.92
477. D(C 38,C 37,C 11,C 12) -10.14 -0.001032 0.75 -9.40
478. D(C 38,C 37,C 11,C 10) -174.43 -0.000173 1.65 -172.79
479. D(C 36,C 37,C 11,C 12) 177.67 0.000353 0.11 177.78
480. D(C 38,C 37,C 36,C 41) -0.89 0.000153 -0.01 -0.90
481. D(C 36,C 37,C 11,C 10) 13.38 0.001211 1.01 14.39
482. D(C 39,C 38,C 37,C 36) -4.27 -0.000001 0.07 -4.19
483. D(C 39,C 38,C 37,C 11) -176.53 0.001454 -0.56 -177.09
484. D(C 14,C 38,C 37,C 36) 171.06 -0.000886 0.44 171.51
485. D(C 14,C 38,C 37,C 11) -1.20 0.000568 -0.19 -1.39
486. D(C 39,C 38,C 14,C 15) -1.31 -0.000290 -0.12 -1.43
487. D(C 39,C 38,C 14,C 13) 176.14 0.000114 -0.22 175.93
488. D(C 37,C 38,C 14,C 15) -176.69 0.000596 -0.48 -177.17
489. D(C 37,C 38,C 14,C 13) 0.77 0.001000 -0.58 0.19
490. D(C 40,C 39,C 38,C 14) -170.69 0.000773 -0.31 -171.00
491. D(C 17,C 39,C 38,C 37) 179.44 -0.000631 0.34 179.78
492. D(C 17,C 39,C 38,C 14) 4.06 0.000275 -0.02 4.04
493. D(C 40,C 39,C 17,C 18) -9.45 -0.000494 0.42 -9.03
494. D(C 40,C 39,C 17,C 16) 171.27 -0.000448 0.45 171.72
495. D(C 38,C 39,C 17,C 18) 175.78 -0.000144 0.13 175.91
496. D(C 40,C 39,C 38,C 37) 4.68 -0.000133 0.05 4.74
497. D(C 38,C 39,C 17,C 16) -3.50 -0.000099 0.17 -3.34
498. D(C 41,C 40,C 20,C 21) 1.62 -0.000010 -0.31 1.31
499. D(C 41,C 40,C 20,C 19) -177.58 -0.000147 -0.68 -178.26
500. D(C 39,C 40,C 20,C 21) -174.44 0.000056 -0.46 -174.90
501. D(C 39,C 40,C 20,C 19) 6.36 -0.000081 -0.83 5.53
502. D(C 41,C 40,C 39,C 38) 0.13 0.000213 -0.25 -0.12
503. D(C 41,C 40,C 39,C 17) -174.62 0.000617 -0.54 -175.16
504. D(C 20,C 40,C 39,C 38) 176.19 0.000035 -0.10 176.08
505. D(C 20,C 40,C 39,C 17) 1.43 0.000439 -0.39 1.04
506. D(C 42,C 41,C 40,C 39) 178.14 0.000686 0.45 178.60
507. D(C 42,C 41,C 40,C 20) 2.07 0.000943 0.30 2.38
508. D(C 36,C 41,C 40,C 39) -5.35 -0.000261 0.32 -5.03
509. D(C 36,C 41,C 40,C 20) 178.58 -0.000004 0.17 178.75
510. D(C 42,C 41,C 36,C 37) -177.74 -0.001448 -0.32 -178.06
511. D(C 42,C 41,C 36,C 34) 5.81 0.000998 0.14 5.95
512. D(C 40,C 41,C 36,C 37) 5.71 -0.000268 -0.19 5.52
513. D(C 40,C 41,C 36,C 34) -170.74 0.002178 0.27 -170.47
514. D(C 30,C 42,C 41,C 36) -0.77 -0.000794 -0.05 -0.82
515. D(C 22,C 42,C 41,C 40) -3.28 -0.001084 -0.01 -3.29
516. D(C 22,C 42,C 41,C 36) -179.83 -0.000023 0.11 -179.72
517. D(C 41,C 42,C 30,C 31) -0.28 0.000981 0.04 -0.24
518. D(C 41,C 42,C 30,C 29) -172.55 0.000554 0.31 -172.25
519. D(C 22,C 42,C 30,C 31) 178.77 0.000241 -0.12 178.65
520. D(C 22,C 42,C 30,C 29) 6.50 -0.000187 0.15 6.65
521. D(C 41,C 42,C 22,C 23) 177.51 -0.000577 -0.27 177.25
522. D(C 41,C 42,C 22,C 21) 0.88 0.000325 -0.25 0.63
523. D(C 30,C 42,C 22,C 23) -1.56 0.000116 -0.11 -1.68
524. D(C 30,C 42,C 41,C 40) 175.78 -0.001855 -0.17 175.61
525. D(C 30,C 42,C 22,C 21) -178.20 0.001018 -0.10 -178.30
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 30 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.933252 -2.328741 4.540282
C 5.856296 -1.455037 3.544160
C 7.121240 -0.866557 3.000671
C 6.986407 -0.079002 1.710707
C 8.293559 0.654515 1.447840
C 9.294907 -0.471046 1.310440
C 10.507677 -0.277950 0.495986
C 10.601469 -0.632513 -0.935282
C 11.247176 0.651649 -1.463562
C 12.684321 0.829633 -0.961499
C 12.830318 0.534380 0.498565
C 14.053376 0.608023 1.213325
C 15.188133 1.381848 0.587779
C 16.515519 1.357789 1.343578
C 16.426860 0.998241 2.795270
C 17.575092 1.137795 3.561957
C 17.567130 0.813634 4.899023
C 16.428706 0.290472 5.493082
C 16.511067 -0.016906 6.960178
C 15.333413 -0.791103 7.553174
C 14.198558 -1.085652 6.613577
C 13.174751 -1.842136 7.105783
C 12.016937 -2.107992 6.359070
C 10.947894 -2.768979 6.951560
C 9.735951 -2.885309 6.289333
C 8.583245 -3.332353 6.968273
C 7.351998 -3.178758 6.412479
C 7.219306 -2.685308 5.105466
C 8.369989 -2.434700 4.346613
C 9.626820 -2.445579 4.935073
C 10.754726 -1.859133 4.269158
C 10.653069 -1.363702 2.956424
C 9.428432 -1.473382 2.269480
C 8.154123 -1.982264 2.923123
C 11.764726 -0.543058 2.432700
C 11.699191 0.063752 1.144836
C 12.954780 -0.415668 3.139375
C 14.072814 0.281355 2.558511
C 15.264256 0.488648 3.370742
C 15.280508 0.091688 4.724249
C 14.150037 -0.617281 5.288280
C 13.032957 -0.908456 4.486070
C 11.935710 -1.627197 5.020903
H 5.045738 -2.734828 5.004980
H 4.916127 -1.134173 3.123958
H 7.554859 -0.183649 3.755146
H 6.126644 0.587516 1.790045
H 6.823226 -0.752285 0.862273
H 8.502598 1.415267 2.209032
H 8.291226 1.093603 0.446423
H 9.599944 -0.722214 -1.358155
H 11.176741 -1.530418 -1.190167
H 11.253080 0.661905 -2.554112
H 10.630974 1.491349 -1.124816
H 13.282415 0.058072 -1.465854
H 13.072876 1.799168 -1.264918
H 14.838679 2.418282 0.523011
H 15.374067 1.031499 -0.426581
H 17.198306 0.633126 0.882883
H 16.989857 2.336506 1.241539
H 18.474992 1.518504 3.101248
H 18.460432 0.941351 5.493834
H 16.631874 0.934187 7.487929
H 17.434161 -0.579887 7.127675
H 15.690306 -1.746750 7.947867
H 14.922788 -0.243050 8.406687
H 13.235040 -2.232939 8.111789
H 11.040480 -3.119622 7.968507
H 8.695015 -3.739730 7.962690
H 6.465513 -3.418872 6.983331
H 7.774039 -2.839091 2.340404
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.212221 -4.400682 8.579890
1 C 6.0000 0 12.011 11.066795 -2.749622 6.697491
2 C 6.0000 0 12.011 13.457192 -1.637556 5.670447
3 C 6.0000 0 12.011 13.202395 -0.149292 3.232768
4 C 6.0000 0 12.011 15.672556 1.236853 2.736022
5 C 6.0000 0 12.011 17.564829 -0.890148 2.476373
6 C 6.0000 0 12.011 19.856633 -0.525250 0.937277
7 C 6.0000 0 12.011 20.033873 -1.195276 -1.767427
8 C 6.0000 0 12.011 21.254083 1.231439 -2.765731
9 C 6.0000 0 12.011 23.969892 1.567779 -1.816970
10 C 6.0000 0 12.011 24.245788 1.009832 0.942152
11 C 6.0000 0 12.011 26.557032 1.148998 2.292852
12 C 6.0000 0 12.011 28.701412 2.611314 1.110741
13 C 6.0000 0 12.011 31.209807 2.565849 2.538995
14 C 6.0000 0 12.011 31.042267 1.886401 5.282294
15 C 6.0000 0 12.011 33.212110 2.150122 6.731123
16 C 6.0000 0 12.011 33.197064 1.537546 9.257811
17 C 6.0000 0 12.011 31.045755 0.548912 10.380420
18 C 6.0000 0 12.011 31.201394 -0.031947 13.152831
19 C 6.0000 0 12.011 28.975951 -1.494967 14.273430
20 C 6.0000 0 12.011 26.831386 -2.051584 12.497850
21 C 6.0000 0 12.011 24.896671 -3.481132 13.427983
22 C 6.0000 0 12.011 22.708720 -3.983528 12.016900
23 C 6.0000 0 12.011 20.688522 -5.232612 13.136545
24 C 6.0000 0 12.011 18.398281 -5.452445 11.885118
25 C 6.0000 0 12.011 16.219983 -6.297234 13.168128
26 C 6.0000 0 12.011 13.893263 -6.006983 12.117829
27 C 6.0000 0 12.011 13.642511 -5.074497 9.647932
28 C 6.0000 0 12.011 15.816987 -4.600917 8.213908
29 C 6.0000 0 12.011 18.192052 -4.621475 9.325936
30 C 6.0000 0 12.011 20.323487 -3.513252 8.067539
31 C 6.0000 0 12.011 20.131383 -2.577023 5.586831
32 C 6.0000 0 12.011 17.817155 -2.784288 4.288696
33 C 6.0000 0 12.011 15.409059 -3.745936 5.523901
34 C 6.0000 0 12.011 22.232110 -1.026230 4.597137
35 C 6.0000 0 12.011 22.108266 0.120473 2.163426
36 C 6.0000 0 12.011 24.480987 -0.785499 5.932559
37 C 6.0000 0 12.011 26.593764 0.531684 4.834885
38 C 6.0000 0 12.011 28.845263 0.923411 6.369780
39 C 6.0000 0 12.011 28.875976 0.173266 8.927537
40 C 6.0000 0 12.011 26.739695 -1.166493 9.993401
41 C 6.0000 0 12.011 24.628719 -1.716734 8.477444
42 C 6.0000 0 12.011 22.555223 -3.074957 9.488131
43 H 1.0000 0 1.008 9.535064 -5.168075 9.458042
44 H 1.0000 0 1.008 9.290133 -2.143276 5.903424
45 H 1.0000 0 1.008 14.276614 -0.347047 7.096198
46 H 1.0000 0 1.008 11.577679 1.110244 3.382695
47 H 1.0000 0 1.008 12.894029 -1.421612 1.629461
48 H 1.0000 0 1.008 16.067581 2.674467 4.174465
49 H 1.0000 0 1.008 15.668146 2.066611 0.843617
50 H 1.0000 0 1.008 18.141265 -1.364786 -2.566541
51 H 1.0000 0 1.008 21.120979 -2.892071 -2.249089
52 H 1.0000 0 1.008 21.265239 1.250819 -4.826571
53 H 1.0000 0 1.008 20.089630 2.818241 -2.125594
54 H 1.0000 0 1.008 25.100127 0.109741 -2.770062
55 H 1.0000 0 1.008 24.704155 3.399935 -2.390348
56 H 1.0000 0 1.008 28.041039 4.569891 0.988348
57 H 1.0000 0 1.008 29.052776 1.949250 -0.806120
58 H 1.0000 0 1.008 32.500088 1.196435 1.668407
59 H 1.0000 0 1.008 32.106176 4.415357 2.346168
60 H 1.0000 0 1.008 34.912676 2.869557 5.860509
61 H 1.0000 0 1.008 34.885160 1.778896 10.381841
62 H 1.0000 0 1.008 31.429686 1.765358 14.150134
63 H 1.0000 0 1.008 32.945790 -1.095827 13.469353
64 H 1.0000 0 1.008 29.650382 -3.300880 15.019291
65 H 1.0000 0 1.008 28.199983 -0.459298 15.886336
66 H 1.0000 0 1.008 25.010601 -4.219643 15.329060
67 H 1.0000 0 1.008 20.863483 -5.895231 15.058296
68 H 1.0000 0 1.008 16.431197 -7.067065 15.047304
69 H 1.0000 0 1.008 12.218049 -6.460732 13.196583
70 H 1.0000 0 1.008 14.690805 -5.365105 4.422722
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:33.898
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.39708728506796
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3519136 -0.108352E+03 0.116E-01 0.64 0.0 T
2 -108.3519055 0.819255E-05 0.685E-02 0.63 1.0 T
3 -108.3510602 0.845233E-03 0.102E-01 0.64 1.0 T
4 -108.3518963 -0.836069E-03 0.141E-02 0.63 1.0 T
5 -108.3519189 -0.225752E-04 0.405E-03 0.63 2.9 T
6 -108.3519205 -0.161418E-05 0.111E-03 0.63 10.6 T
7 -108.3519205 -0.256160E-07 0.688E-04 0.63 17.2 T
8 -108.3519205 -0.195450E-07 0.257E-04 0.63 46.2 T
*** convergence criteria satisfied after 8 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6525876 -17.7578
... ... ... ...
94 2.0000 -0.3817153 -10.3870
95 2.0000 -0.3793081 -10.3215
96 2.0000 -0.3728574 -10.1460
97 2.0000 -0.3657323 -9.9521
98 2.0000 -0.3611136 -9.8264
99 2.0000 -0.3395036 -9.2384
100 2.0000 -0.3142469 -8.5511 (HOMO)
101 0.0000 -0.2909373 -7.9168 (LUMO)
102 -0.2617888 -7.1236
103 -0.2427821 -6.6064
104 -0.2308069 -6.2806
105 -0.2270815 -6.1792
... ... ...
200 0.7608777 20.7045
-------------------------------------------------------------
HL-Gap 0.0233097 Eh 0.6343 eV
Fermi-level -0.3025921 Eh -8.2339 eV
SCC (total) 0 d, 0 h, 0 min, 0.177 sec
SCC setup ... 0 min, 0.001 sec ( 0.352%)
Dispersion ... 0 min, 0.001 sec ( 0.842%)
classical contributions ... 0 min, 0.000 sec ( 0.200%)
integral evaluation ... 0 min, 0.021 sec ( 11.636%)
iterations ... 0 min, 0.072 sec ( 40.593%)
molecular gradient ... 0 min, 0.081 sec ( 45.716%)
printout ... 0 min, 0.001 sec ( 0.650%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.435330253598 Eh ::
:: gradient norm 0.149337319002 Eh/a0 ::
:: HOMO-LUMO gap 0.634288775435 eV ::
::.................................................::
:: SCC energy -108.351920526814 Eh ::
:: -> isotropic ES 0.006037269192 Eh ::
:: -> anisotropic ES 0.012122935920 Eh ::
:: -> anisotropic XC 0.047933194591 Eh ::
:: -> dispersion -0.113512521401 Eh ::
:: repulsion energy 1.916349269559 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.435330253598 Eh |
| GRADIENT NORM 0.149337319002 Eh/α |
| HOMO-LUMO GAP 0.634288775435 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:34.118
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.221 sec
* cpu-time: 0 d, 0 h, 0 min, 0.218 sec
* ratio c/w: 0.988 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.178 sec
* cpu-time: 0 d, 0 h, 0 min, 0.175 sec
* ratio c/w: 0.987 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.435330253600
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.435330254 Eh
Current gradient norm .... 0.149337319 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 .... 0.024036103
Lowest eigenvalues of augmented Hessian:
-1.188483959 -0.023694298 0.000015029 0.007951753 0.009601622
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 4.128272083
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0514428670 RMS(Int)= 0.5469937217
Iter 1: RMS(Cart)= 0.0010572631 RMS(Int)= 0.0003904034
Iter 2: RMS(Cart)= 0.0000436779 RMS(Int)= 0.0000172972
Iter 3: RMS(Cart)= 0.0000022724 RMS(Int)= 0.0000010360
Iter 4: RMS(Cart)= 0.0000001154 RMS(Int)= 0.0000000579
Iter 5: RMS(Cart)= 0.0000000065 RMS(Int)= 0.0000000033
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0062892253 0.0000050000 NO
RMS gradient 0.0049375143 0.0001000000 NO
MAX gradient 0.0366712857 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0860699565 0.0040000000 NO
........................................................
Max(Bonds) 0.0052 Max(Angles) 0.89
Max(Dihed) 4.93 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) 1.3272 -0.005661 0.0000 1.3272
2. B(C 2,C 1) 1.4973 -0.000681 -0.0002 1.4970
3. B(C 3,C 2) 1.5174 -0.004960 0.0004 1.5178
4. B(C 4,C 3) 1.5218 -0.001206 0.0001 1.5219
5. B(C 5,C 4) 1.5128 0.002736 0.0009 1.5137
6. B(C 6,C 5) 1.4736 0.013670 -0.0052 1.4684
7. B(C 7,C 6) 1.4775 -0.012441 0.0012 1.4787
8. B(C 8,C 7) 1.5314 -0.006405 0.0003 1.5317
9. B(C 9,C 8) 1.5327 0.001912 0.0012 1.5339
10. B(C 10,C 9) 1.4968 -0.007782 0.0000 1.4968
11. B(C 11,C 10) 1.4185 0.029817 -0.0015 1.4171
12. B(C 12,C 11) 1.5092 0.004348 -0.0002 1.5091
13. B(C 13,C 12) 1.5277 -0.000450 -0.0000 1.5277
14. B(C 14,C 13) 1.4982 -0.002173 -0.0000 1.4982
15. B(C 15,C 14) 1.3877 0.005063 -0.0002 1.3875
16. B(C 16,C 15) 1.3758 -0.008520 0.0003 1.3761
17. B(C 17,C 16) 1.3866 0.003570 -0.0000 1.3865
18. B(C 18,C 17) 1.5012 -0.001260 -0.0000 1.5012
19. B(C 19,C 18) 1.5290 -0.001778 -0.0000 1.5290
20. B(C 20,C 19) 1.5025 -0.001417 0.0002 1.5027
21. B(C 21,C 20) 1.3648 -0.002288 -0.0001 1.3647
22. B(C 22,C 21) 1.4031 -0.009631 0.0005 1.4036
23. B(C 23,C 22) 1.3895 -0.000399 -0.0003 1.3893
24. B(C 24,C 23) 1.3860 -0.008360 0.0002 1.3862
25. B(C 25,C 24) 1.4105 -0.002616 0.0002 1.4107
26. B(C 26,C 25) 1.3596 -0.004191 -0.0001 1.3595
27. B(C 27,C 26) 1.4033 -0.001287 0.0003 1.4036
28. B(C 27,C 0) 1.4493 -0.003132 0.0000 1.4493
29. B(C 28,C 27) 1.4010 0.002415 -0.0006 1.4004
30. B(C 29,C 28) 1.3878 -0.011408 0.0012 1.3891
31. B(C 29,C 24) 1.4280 0.000288 -0.0001 1.4280
32. B(C 30,C 29) 1.4351 0.005473 -0.0005 1.4346
33. B(C 31,C 30) 1.4068 -0.008787 0.0011 1.4079
34. B(C 32,C 31) 1.4084 -0.018845 0.0001 1.4085
35. B(C 32,C 5) 1.3937 -0.004387 -0.0015 1.3922
36. B(C 33,C 32) 1.5199 0.001058 0.0000 1.5199
37. B(C 33,C 28) 1.5092 -0.003918 0.0006 1.5098
38. B(C 33,C 2) 1.5224 -0.006558 -0.0003 1.5221
39. B(C 34,C 31) 1.4777 0.036671 -0.0014 1.4762
40. B(C 35,C 34) 1.4252 -0.009686 -0.0002 1.4250
41. B(C 35,C 10) 1.3851 -0.019198 0.0003 1.3854
42. B(C 35,C 6) 1.3991 0.001794 -0.0023 1.3968
43. B(C 36,C 34) 1.3899 -0.009755 0.0007 1.3906
44. B(C 37,C 36) 1.4399 0.016505 -0.0009 1.4390
45. B(C 37,C 11) 1.3844 -0.021635 0.0011 1.3855
46. B(C 38,C 37) 1.4568 0.012305 -0.0007 1.4560
47. B(C 38,C 14) 1.3937 -0.006991 0.0002 1.3940
48. B(C 39,C 38) 1.4106 -0.005564 0.0000 1.4106
49. B(C 39,C 17) 1.3961 -0.004635 0.0001 1.3962
50. B(C 40,C 39) 1.4487 0.010494 -0.0002 1.4485
51. B(C 40,C 20) 1.4065 -0.005618 0.0004 1.4068
52. B(C 41,C 40) 1.4058 0.001727 -0.0004 1.4054
53. B(C 41,C 36) 1.4362 0.006649 -0.0002 1.4359
54. B(C 42,C 41) 1.4165 0.001838 0.0006 1.4172
55. B(C 42,C 30) 1.4190 0.002687 -0.0002 1.4188
56. B(C 42,C 22) 1.4242 0.000205 0.0000 1.4243
57. B(H 43,C 0) 1.0810 -0.000317 -0.0000 1.0810
58. B(H 44,C 1) 1.0786 -0.000617 0.0000 1.0786
59. B(H 45,C 2) 1.1062 0.000507 0.0002 1.1064
60. B(H 46,C 3) 1.0907 -0.002417 0.0001 1.0908
61. B(H 47,C 3) 1.0953 0.001322 -0.0000 1.0953
62. B(H 48,C 4) 1.0963 0.007764 -0.0010 1.0953
63. B(H 49,C 4) 1.0935 -0.002562 0.0005 1.0940
64. B(H 50,C 7) 1.0908 -0.002694 -0.0001 1.0908
65. B(H 51,C 7) 1.0964 0.006139 -0.0004 1.0960
66. B(H 52,C 8) 1.0906 -0.003064 0.0002 1.0908
67. B(H 53,C 8) 1.0952 0.001517 -0.0001 1.0951
68. B(H 54,C 9) 1.0988 -0.000840 -0.0000 1.0988
69. B(H 55,C 9) 1.0877 -0.001659 0.0003 1.0879
70. B(H 56,C 12) 1.0957 -0.000170 -0.0000 1.0957
71. B(H 57,C 12) 1.0891 -0.001898 0.0003 1.0895
72. B(H 58,C 13) 1.0971 0.000479 0.0001 1.0971
73. B(H 59,C 13) 1.0924 -0.000569 -0.0000 1.0924
74. B(H 60,C 15) 1.0803 -0.000481 0.0000 1.0803
75. B(H 61,C 16) 1.0808 -0.000240 0.0000 1.0808
76. B(H 62,C 18) 1.0944 -0.000218 0.0000 1.0944
77. B(H 63,C 18) 1.0941 0.000094 -0.0000 1.0941
78. B(H 64,C 19) 1.0938 -0.000186 0.0002 1.0940
79. B(H 65,C 19) 1.0943 0.000246 -0.0002 1.0941
80. B(H 66,C 21) 1.0809 -0.000559 0.0000 1.0810
81. B(H 67,C 23) 1.0797 -0.000493 0.0000 1.0797
82. B(H 68,C 25) 1.0804 -0.000064 -0.0000 1.0804
83. B(H 69,C 26) 1.0814 -0.000068 -0.0000 1.0814
84. B(H 70,C 33) 1.1037 0.002369 -0.0001 1.1036
85. A(C 1,C 0,C 27) 120.40 0.000249 -0.01 120.39
86. A(C 27,C 0,H 43) 117.94 0.000101 -0.01 117.92
87. A(C 1,C 0,H 43) 121.49 -0.000560 0.04 121.53
88. A(C 0,C 1,C 2) 118.83 0.001308 0.01 118.84
89. A(C 0,C 1,H 44) 122.60 -0.000494 0.00 122.60
90. A(C 2,C 1,H 44) 118.56 -0.000866 -0.01 118.55
91. A(C 33,C 2,H 45) 102.78 0.001678 -0.34 102.44
92. A(C 3,C 2,C 33) 113.41 -0.000325 0.22 113.63
93. A(C 1,C 2,H 45) 109.04 0.000437 0.13 109.17
94. A(C 1,C 2,C 33) 107.68 -0.002836 0.25 107.93
95. A(C 1,C 2,C 3) 115.95 0.005513 -0.22 115.72
96. A(C 3,C 2,H 45) 107.11 -0.004854 -0.06 107.05
97. A(C 2,C 3,C 4) 108.71 0.003749 0.08 108.78
98. A(C 4,C 3,H 46) 113.27 -0.004154 0.16 113.43
99. A(C 2,C 3,H 47) 110.65 -0.000825 0.20 110.85
100. A(C 4,C 3,H 47) 106.88 0.000848 -0.15 106.73
101. A(C 2,C 3,H 46) 108.99 -0.000750 -0.25 108.73
102. A(H 46,C 3,H 47) 108.33 0.001123 -0.02 108.31
103. A(C 3,C 4,H 48) 112.23 -0.000205 0.33 112.56
104. A(C 3,C 4,H 49) 110.48 0.001336 -0.16 110.33
105. A(C 5,C 4,H 48) 116.95 0.013392 0.36 117.31
106. A(C 3,C 4,C 5) 103.04 -0.009046 -0.03 103.01
107. A(H 48,C 4,H 49) 110.96 0.001285 -0.02 110.93
108. A(C 5,C 4,H 49) 102.53 -0.007917 -0.62 101.91
109. A(C 4,C 5,C 6) 119.83 -0.003598 -0.58 119.25
110. A(C 4,C 5,C 32) 122.41 -0.001410 0.89 123.30
111. A(C 6,C 5,C 32) 113.31 0.003794 0.34 113.65
112. A(C 7,C 6,C 35) 116.99 -0.001289 0.16 117.15
113. A(C 5,C 6,C 35) 118.46 0.008653 0.31 118.78
114. A(C 5,C 6,C 7) 123.79 -0.007519 -0.22 123.57
115. A(C 6,C 7,H 51) 117.07 0.011776 -0.10 116.96
116. A(C 8,C 7,H 50) 108.81 0.000979 0.18 108.98
117. A(C 6,C 7,H 50) 109.69 -0.001157 -0.01 109.68
118. A(C 6,C 7,C 8) 99.19 -0.014588 0.20 99.39
119. A(H 50,C 7,H 51) 108.92 -0.002268 0.01 108.93
120. A(C 8,C 7,H 51) 112.66 0.004181 -0.25 112.42
121. A(C 7,C 8,C 9) 112.32 0.006854 0.06 112.38
122. A(C 9,C 8,H 52) 108.75 -0.001121 -0.08 108.67
123. A(C 7,C 8,H 52) 110.80 -0.006244 0.02 110.83
124. A(C 9,C 8,H 53) 109.71 -0.001383 -0.01 109.70
125. A(H 52,C 8,H 53) 107.76 0.001541 -0.05 107.71
126. A(C 7,C 8,H 53) 107.40 0.000202 0.05 107.45
127. A(C 8,C 9,H 55) 110.31 0.004163 -0.15 110.15
128. A(C 10,C 9,H 55) 114.40 0.000327 -0.29 114.11
129. A(C 8,C 9,C 10) 112.84 -0.001858 0.10 112.93
130. A(C 10,C 9,H 54) 104.84 0.001405 0.34 105.18
131. A(C 8,C 9,H 54) 106.17 -0.005354 0.17 106.34
132. A(H 54,C 9,H 55) 107.66 0.000730 -0.11 107.55
133. A(C 11,C 10,C 35) 119.12 -0.000418 -0.05 119.07
134. A(C 9,C 10,C 35) 116.26 -0.010743 0.03 116.30
135. A(C 9,C 10,C 11) 124.43 0.011184 0.12 124.55
136. A(C 10,C 11,C 37) 119.30 -0.006295 -0.11 119.19
137. A(C 12,C 11,C 37) 120.87 -0.001623 0.04 120.91
138. A(C 10,C 11,C 12) 117.78 0.007324 -0.16 117.62
139. A(H 56,C 12,H 57) 107.68 0.001303 -0.05 107.63
140. A(C 13,C 12,H 57) 107.90 -0.002334 -0.02 107.88
141. A(C 11,C 12,C 13) 116.11 0.001524 -0.03 116.09
142. A(C 11,C 12,H 57) 110.45 0.001392 -0.07 110.39
143. A(C 13,C 12,H 56) 108.74 -0.000934 0.09 108.83
144. A(C 11,C 12,H 56) 105.65 -0.000885 0.07 105.72
145. A(C 12,C 13,C 14) 115.58 -0.000715 -0.00 115.57
146. A(H 58,C 13,H 59) 106.40 -0.000096 0.01 106.41
147. A(C 12,C 13,H 59) 108.48 -0.000085 0.03 108.51
148. A(C 14,C 13,H 59) 109.34 0.000696 0.07 109.42
149. A(C 14,C 13,H 58) 106.57 -0.000309 -0.06 106.51
150. A(C 12,C 13,H 58) 110.09 0.000556 -0.05 110.04
151. A(C 13,C 14,C 15) 117.53 -0.000013 0.05 117.58
152. A(C 15,C 14,C 38) 119.92 0.001262 -0.01 119.91
153. A(C 13,C 14,C 38) 122.49 -0.001233 -0.04 122.45
154. A(C 14,C 15,C 16) 120.56 -0.001483 -0.01 120.55
155. A(C 16,C 15,H 60) 120.15 0.000672 0.01 120.16
156. A(C 14,C 15,H 60) 119.28 0.000810 -0.00 119.28
157. A(C 15,C 16,H 61) 120.15 0.000855 -0.01 120.14
158. A(C 17,C 16,H 61) 119.17 0.000286 -0.01 119.16
159. A(C 15,C 16,C 17) 120.66 -0.001147 0.01 120.68
160. A(C 18,C 17,C 39) 123.65 0.001482 -0.02 123.63
161. A(C 16,C 17,C 39) 119.54 0.000812 0.00 119.54
162. A(C 16,C 17,C 18) 116.80 -0.002294 0.02 116.82
163. A(C 19,C 18,H 62) 109.76 0.000271 0.07 109.83
164. A(C 19,C 18,H 63) 109.26 -0.000336 -0.06 109.20
165. A(H 62,C 18,H 63) 106.27 0.000036 0.00 106.28
166. A(C 17,C 18,H 63) 107.53 -0.000148 -0.02 107.51
167. A(C 17,C 18,H 62) 107.42 0.000090 0.03 107.45
168. A(C 17,C 18,C 19) 116.13 0.000083 -0.02 116.11
169. A(C 20,C 19,H 65) 107.61 0.000246 0.08 107.69
170. A(C 20,C 19,H 64) 107.51 -0.000033 -0.09 107.42
171. A(C 18,C 19,C 20) 116.01 -0.000213 0.02 116.03
172. A(C 18,C 19,H 64) 109.33 -0.000273 -0.03 109.30
173. A(H 64,C 19,H 65) 106.17 -0.000159 -0.00 106.17
174. A(C 18,C 19,H 65) 109.75 0.000429 0.02 109.77
175. A(C 19,C 20,C 21) 116.73 -0.004703 -0.02 116.71
176. A(C 21,C 20,C 40) 119.90 0.002314 -0.03 119.87
177. A(C 19,C 20,C 40) 123.37 0.002390 0.05 123.42
178. A(C 20,C 21,C 22) 122.15 0.000204 0.01 122.16
179. A(C 22,C 21,H 66) 118.22 -0.000071 -0.01 118.21
180. A(C 20,C 21,H 66) 119.62 -0.000142 -0.00 119.61
181. A(C 21,C 22,C 23) 119.87 -0.005697 -0.01 119.86
182. A(C 23,C 22,C 42) 121.15 0.004922 -0.03 121.12
183. A(C 21,C 22,C 42) 118.89 0.000738 0.04 118.93
184. A(C 22,C 23,C 24) 120.59 -0.001012 -0.02 120.58
185. A(C 24,C 23,H 67) 119.85 0.000588 -0.01 119.84
186. A(C 22,C 23,H 67) 119.35 0.000306 0.00 119.35
187. A(C 23,C 24,C 29) 119.61 0.000142 0.02 119.63
188. A(C 23,C 24,C 25) 120.75 -0.002029 -0.05 120.69
189. A(C 25,C 24,C 29) 119.45 0.001791 0.03 119.48
190. A(C 24,C 25,C 26) 120.50 -0.001108 -0.03 120.47
191. A(C 26,C 25,H 68) 120.83 0.000329 0.04 120.87
192. A(C 24,C 25,H 68) 118.55 0.000708 0.01 118.56
193. A(C 25,C 26,C 27) 120.40 -0.000474 0.01 120.41
194. A(C 27,C 26,H 69) 119.49 0.001511 -0.03 119.46
195. A(C 25,C 26,H 69) 120.10 -0.001050 0.02 120.12
196. A(C 26,C 27,C 28) 119.32 -0.000738 0.06 119.38
197. A(C 0,C 27,C 28) 118.27 -0.004372 0.11 118.38
198. A(C 0,C 27,C 26) 122.25 0.005019 -0.12 122.13
199. A(C 29,C 28,C 33) 122.13 -0.003190 -0.05 122.08
200. A(C 27,C 28,C 33) 116.55 0.001605 0.15 116.70
201. A(C 27,C 28,C 29) 120.85 0.001217 -0.06 120.78
202. A(C 28,C 29,C 30) 120.78 -0.001663 0.02 120.80
203. A(C 24,C 29,C 30) 120.39 0.002504 -0.02 120.37
204. A(C 24,C 29,C 28) 118.28 -0.001131 -0.00 118.27
205. A(C 31,C 30,C 42) 119.80 -0.001938 -0.01 119.79
206. A(C 29,C 30,C 42) 118.36 -0.003493 0.00 118.36
207. A(C 29,C 30,C 31) 121.34 0.005418 -0.02 121.32
208. A(C 32,C 31,C 34) 121.64 0.006107 -0.04 121.59
209. A(C 30,C 31,C 34) 118.16 0.000388 -0.08 118.08
210. A(C 30,C 31,C 32) 119.38 -0.006696 0.05 119.42
211. A(C 31,C 32,C 33) 123.05 0.006503 0.03 123.08
212. A(C 5,C 32,C 33) 117.16 0.003395 0.20 117.35
213. A(C 5,C 32,C 31) 111.28 -0.014403 0.20 111.48
214. A(C 28,C 33,C 32) 112.71 -0.000753 0.02 112.73
215. A(C 2,C 33,C 32) 110.20 -0.002694 -0.39 109.81
216. A(C 2,C 33,C 28) 105.59 -0.002352 0.12 105.71
217. A(C 32,C 33,H 70) 108.76 -0.000905 0.04 108.80
218. A(C 28,C 33,H 70) 108.33 0.002564 -0.09 108.24
219. A(C 2,C 33,H 70) 111.23 0.004349 0.31 111.55
220. A(C 35,C 34,C 36) 117.37 -0.004094 -0.09 117.28
221. A(C 31,C 34,C 36) 120.99 -0.003110 0.10 121.09
222. A(C 31,C 34,C 35) 121.48 0.007298 0.04 121.52
223. A(C 10,C 35,C 34) 121.92 0.007364 0.20 122.12
224. A(C 6,C 35,C 34) 110.75 -0.020811 0.01 110.76
225. A(C 6,C 35,C 10) 124.20 0.012160 -0.02 124.18
226. A(C 37,C 36,C 41) 120.14 -0.002859 0.02 120.16
227. A(C 34,C 36,C 41) 119.47 -0.001716 -0.03 119.43
228. A(C 34,C 36,C 37) 120.27 0.004411 -0.02 120.25
229. A(C 36,C 37,C 38) 118.62 -0.000830 0.02 118.64
230. A(C 11,C 37,C 38) 121.31 0.002545 0.02 121.33
231. A(C 11,C 37,C 36) 119.69 -0.001856 0.05 119.74
232. A(C 37,C 38,C 39) 120.29 0.000107 -0.00 120.29
233. A(C 14,C 38,C 39) 119.31 0.000274 0.02 119.33
234. A(C 14,C 38,C 37) 120.27 -0.000438 0.01 120.28
235. A(C 38,C 39,C 40) 120.15 0.001213 -0.01 120.14
236. A(C 17,C 39,C 40) 119.81 -0.001513 0.05 119.85
237. A(C 17,C 39,C 38) 119.86 0.000267 -0.02 119.84
238. A(C 39,C 40,C 41) 119.95 0.002474 -0.00 119.95
239. A(C 20,C 40,C 41) 119.75 -0.000217 0.01 119.76
240. A(C 20,C 40,C 39) 120.19 -0.002267 -0.00 120.19
241. A(C 40,C 41,C 42) 120.34 -0.003414 0.05 120.39
242. A(C 36,C 41,C 42) 119.08 0.003458 -0.06 119.02
243. A(C 36,C 41,C 40) 120.48 -0.000102 0.00 120.48
244. A(C 30,C 42,C 41) 121.84 0.002864 0.05 121.89
245. A(C 22,C 42,C 41) 118.81 0.000281 -0.08 118.73
246. A(C 22,C 42,C 30) 119.34 -0.003157 0.02 119.37
247. D(C 2,C 1,C 0,C 27) 1.13 0.000725 -0.25 0.88
248. D(H 44,C 1,C 0,C 27) -177.46 0.003238 -0.82 -178.28
249. D(H 44,C 1,C 0,H 43) -2.33 0.000282 -0.56 -2.89
250. D(C 2,C 1,C 0,H 43) 176.26 -0.002231 0.02 176.27
251. D(C 3,C 2,C 1,H 44) -12.12 0.003148 0.85 -11.27
252. D(C 33,C 2,C 1,C 0) 41.00 0.004116 -0.04 40.96
253. D(C 33,C 2,C 1,H 44) -140.35 0.001709 0.51 -139.85
254. D(H 45,C 2,C 1,H 44) 108.82 0.000949 0.71 109.53
255. D(H 45,C 2,C 1,C 0) -69.83 0.003356 0.16 -69.67
256. D(C 3,C 2,C 1,C 0) 169.23 0.005555 0.30 169.53
257. D(H 46,C 3,C 2,C 33) 170.99 -0.002591 -0.64 170.36
258. D(C 4,C 3,C 2,C 33) -65.11 -0.005797 -0.55 -65.67
259. D(C 4,C 3,C 2,C 1) 169.53 -0.006319 -0.91 168.62
260. D(H 47,C 3,C 2,C 33) 51.97 -0.003005 -0.57 51.40
261. D(H 46,C 3,C 2,C 1) 45.64 -0.003113 -1.00 44.64
262. D(H 47,C 3,C 2,H 45) 164.65 -0.004052 -0.91 163.74
263. D(C 4,C 3,C 2,H 45) 47.56 -0.006844 -0.89 46.68
264. D(H 47,C 3,C 2,C 1) -73.38 -0.003527 -0.93 -74.32
265. D(H 46,C 3,C 2,H 45) -76.33 -0.003638 -0.97 -77.30
266. D(H 48,C 4,C 3,C 2) -65.16 -0.002859 -1.52 -66.67
267. D(C 5,C 4,C 3,C 2) 61.51 0.007354 -0.90 60.61
268. D(H 48,C 4,C 3,H 47) 175.38 -0.004380 -1.71 173.67
269. D(H 49,C 4,C 3,C 2) 170.43 -0.005391 -1.64 168.79
270. D(H 49,C 4,C 3,H 46) -68.26 -0.006418 -1.80 -70.07
271. D(H 49,C 4,C 3,H 47) 50.97 -0.006911 -1.84 49.13
272. D(C 5,C 4,C 3,H 46) -177.19 0.006326 -1.06 -178.25
273. D(C 5,C 4,C 3,H 47) -57.95 0.005833 -1.10 -59.05
274. D(H 48,C 4,C 3,H 46) 56.15 -0.003887 -1.68 54.47
275. D(C 6,C 5,C 4,H 48) -83.35 -0.001648 0.60 -82.75
276. D(C 6,C 5,C 4,H 49) 38.25 0.001847 0.30 38.55
277. D(C 6,C 5,C 4,C 3) 153.05 -0.002720 -0.02 153.03
278. D(C 32,C 5,C 4,H 48) 71.41 -0.004021 2.31 73.72
279. D(C 32,C 5,C 4,H 49) -166.99 -0.000526 2.01 -164.98
280. D(C 32,C 5,C 4,C 3) -52.19 -0.005093 1.69 -50.50
281. D(C 35,C 6,C 5,C 4) 97.75 -0.023627 2.58 100.32
282. D(C 35,C 6,C 5,C 32) -59.18 -0.020405 0.85 -58.33
283. D(C 7,C 6,C 5,C 4) -92.53 -0.024709 4.93 -87.60
284. D(C 7,C 6,C 5,C 32) 110.54 -0.021487 3.20 113.74
285. D(H 51,C 7,C 6,C 35) 64.19 -0.002274 0.32 64.50
286. D(H 50,C 7,C 6,C 5) 19.05 0.003015 -2.14 16.92
287. D(C 8,C 7,C 6,C 35) -57.21 -0.003147 0.54 -56.67
288. D(C 8,C 7,C 6,C 5) 132.93 -0.003037 -1.84 131.09
289. D(H 51,C 7,C 6,C 5) -105.67 -0.002164 -2.06 -107.73
290. D(H 50,C 7,C 6,C 35) -171.09 0.002905 0.24 -170.84
291. D(H 53,C 8,C 7,H 51) -177.53 -0.003232 -0.29 -177.83
292. D(H 53,C 8,C 7,H 50) 61.57 -0.003749 -0.27 61.30
293. D(H 52,C 8,C 7,H 51) 65.01 -0.001768 -0.27 64.74
294. D(H 52,C 8,C 7,C 6) -170.44 0.005211 -0.39 -170.84
295. D(H 52,C 8,C 7,H 50) -55.88 -0.002285 -0.25 -56.13
296. D(C 9,C 8,C 7,H 51) -56.83 -0.000644 -0.23 -57.06
297. D(H 53,C 8,C 7,C 6) -52.99 0.003747 -0.41 -53.40
298. D(C 9,C 8,C 7,H 50) -177.72 -0.001161 -0.21 -177.93
299. D(C 9,C 8,C 7,C 6) 67.71 0.006335 -0.35 67.36
300. D(H 55,C 9,C 8,H 53) -54.46 -0.002326 1.49 -52.98
301. D(H 55,C 9,C 8,C 7) -173.82 -0.006050 1.39 -172.44
302. D(H 55,C 9,C 8,H 52) 63.17 -0.001909 1.37 64.55
303. D(H 54,C 9,C 8,H 52) -53.20 -0.001901 1.49 -51.71
304. D(H 54,C 9,C 8,H 53) -170.83 -0.002318 1.60 -169.23
305. D(C 10,C 9,C 8,H 53) 74.87 0.000118 1.05 75.92
306. D(H 54,C 9,C 8,C 7) 69.80 -0.006042 1.50 71.31
307. D(C 10,C 9,C 8,H 52) -167.50 0.000535 0.93 -166.56
308. D(C 10,C 9,C 8,C 7) -44.49 -0.003606 0.95 -43.54
309. D(C 11,C 10,C 9,C 8) 179.35 -0.007352 -0.39 178.95
310. D(C 11,C 10,C 9,H 54) 64.25 -0.000896 -0.84 63.41
311. D(C 35,C 10,C 9,H 55) 131.58 -0.003075 -2.11 129.46
312. D(C 35,C 10,C 9,C 8) 4.38 -0.007547 -1.73 2.64
313. D(C 11,C 10,C 9,H 55) -53.45 -0.002880 -0.77 -54.22
314. D(C 35,C 10,C 9,H 54) -110.72 -0.001091 -2.18 -112.90
315. D(C 37,C 11,C 10,C 35) -3.67 -0.000289 -1.62 -5.29
316. D(C 37,C 11,C 10,C 9) -178.50 -0.000031 -3.03 -181.53
317. D(C 12,C 11,C 10,C 35) -167.56 0.002227 -0.94 -168.51
318. D(C 12,C 11,C 10,C 9) 17.60 0.002485 -2.35 15.25
319. D(H 57,C 12,C 11,C 37) 143.60 -0.000144 -0.48 143.13
320. D(H 57,C 12,C 11,C 10) -52.76 -0.003456 -1.19 -53.95
321. D(H 56,C 12,C 11,C 37) -100.23 0.001589 -0.52 -100.75
322. D(H 56,C 12,C 11,C 10) 63.41 -0.001723 -1.23 62.17
323. D(C 13,C 12,C 11,C 37) 20.36 0.000688 -0.37 19.99
324. D(C 13,C 12,C 11,C 10) -176.00 -0.002624 -1.08 -177.09
325. D(H 59,C 13,C 12,H 56) -24.64 -0.000547 -0.39 -25.03
326. D(H 58,C 13,C 12,H 57) -24.17 -0.000907 -0.41 -24.58
327. D(H 58,C 13,C 12,H 56) -140.69 -0.000690 -0.40 -141.09
328. D(H 58,C 13,C 12,C 11) 100.39 0.000150 -0.54 99.86
329. D(H 59,C 13,C 12,C 11) -143.55 0.000293 -0.54 -144.09
330. D(C 14,C 13,C 12,H 57) -144.95 -0.000424 -0.29 -145.24
331. D(C 14,C 13,C 12,H 56) 98.53 -0.000206 -0.28 98.25
332. D(H 59,C 13,C 12,H 57) 91.88 -0.000764 -0.41 91.47
333. D(C 14,C 13,C 12,C 11) -20.38 0.000634 -0.42 -20.80
334. D(C 38,C 14,C 13,H 58) -111.62 -0.001736 1.05 -110.57
335. D(C 38,C 14,C 13,H 59) 133.76 -0.001802 1.03 134.79
336. D(C 15,C 14,C 13,H 58) 65.80 -0.001298 0.95 66.75
337. D(C 15,C 14,C 13,H 59) -48.82 -0.001364 0.93 -47.89
338. D(C 38,C 14,C 13,C 12) 11.04 -0.001724 0.94 11.98
339. D(C 15,C 14,C 13,C 12) -171.54 -0.001286 0.84 -170.70
340. D(H 60,C 15,C 14,C 38) 178.99 0.000149 0.11 179.10
341. D(H 60,C 15,C 14,C 13) 1.50 -0.000211 0.21 1.72
342. D(C 16,C 15,C 14,C 38) -1.91 0.000046 0.13 -1.78
343. D(C 16,C 15,C 14,C 13) -179.39 -0.000314 0.23 -179.17
344. D(H 61,C 16,C 15,C 14) -178.92 -0.000158 -0.05 -178.97
345. D(C 17,C 16,C 15,H 60) -178.26 -0.000005 0.05 -178.21
346. D(C 17,C 16,C 15,C 14) 2.65 0.000097 0.04 2.68
347. D(H 61,C 16,C 15,H 60) 0.17 -0.000260 -0.04 0.14
348. D(C 39,C 17,C 16,H 61) -178.44 0.000042 -0.09 -178.54
349. D(C 39,C 17,C 16,C 15) 0.00 -0.000201 -0.18 -0.18
350. D(C 18,C 17,C 16,H 61) 2.26 0.000038 -0.03 2.23
351. D(C 18,C 17,C 16,C 15) -179.29 -0.000205 -0.12 -179.41
352. D(H 63,C 18,C 17,C 39) 132.67 -0.000200 0.73 133.40
353. D(H 62,C 18,C 17,C 39) -113.30 -0.000186 0.74 -112.56
354. D(H 62,C 18,C 17,C 16) 65.96 -0.000188 0.68 66.64
355. D(H 63,C 18,C 17,C 16) -48.06 -0.000202 0.67 -47.40
356. D(C 19,C 18,C 17,C 39) 9.96 0.000299 0.84 10.81
357. D(C 19,C 18,C 17,C 16) -170.77 0.000297 0.78 -169.99
358. D(H 65,C 19,C 18,H 63) 112.74 0.000073 -2.03 110.70
359. D(H 65,C 19,C 18,C 17) -125.47 -0.000331 -2.13 -127.59
360. D(H 64,C 19,C 18,H 63) -3.34 0.000178 -2.03 -5.37
361. D(H 64,C 19,C 18,H 62) -119.50 0.000173 -2.03 -121.54
362. D(H 64,C 19,C 18,C 17) 118.45 -0.000226 -2.12 116.34
363. D(C 20,C 19,C 18,H 63) -125.07 0.000589 -1.90 -126.97
364. D(H 65,C 19,C 18,H 62) -3.43 0.000068 -2.04 -5.47
365. D(C 20,C 19,C 18,H 62) 118.77 0.000584 -1.91 116.86
366. D(C 20,C 19,C 18,C 17) -3.27 0.000185 -1.99 -5.26
367. D(C 40,C 20,C 19,H 65) 119.24 0.000280 2.21 121.45
368. D(C 40,C 20,C 19,H 64) -126.77 0.000199 2.20 -124.57
369. D(C 40,C 20,C 19,C 18) -4.08 -0.000330 2.11 -1.97
370. D(C 21,C 20,C 19,H 65) -60.34 0.000094 1.82 -58.52
371. D(C 21,C 20,C 19,H 64) 53.65 0.000014 1.81 55.46
372. D(C 21,C 20,C 19,C 18) 176.34 -0.000515 1.72 178.06
373. D(C 22,C 21,C 20,C 19) 175.50 -0.000810 0.44 175.94
374. D(H 66,C 21,C 20,C 40) 177.55 -0.000630 -0.04 177.51
375. D(H 66,C 21,C 20,C 19) -2.85 -0.000450 0.33 -2.52
376. D(C 22,C 21,C 20,C 40) -4.10 -0.000990 0.07 -4.03
377. D(C 42,C 22,C 21,H 66) -178.52 0.000368 0.38 -178.14
378. D(C 42,C 22,C 21,C 20) 3.11 0.000725 0.27 3.38
379. D(C 23,C 22,C 21,H 66) 4.82 0.000909 0.36 5.18
380. D(C 23,C 22,C 21,C 20) -173.55 0.001266 0.25 -173.30
381. D(H 67,C 23,C 22,C 42) -179.88 0.000635 -0.31 -180.19
382. D(H 67,C 23,C 22,C 21) -3.30 -0.000072 -0.29 -3.59
383. D(C 24,C 23,C 22,C 42) -5.08 -0.000837 0.02 -5.06
384. D(C 24,C 23,C 22,C 21) 171.51 -0.001544 0.04 171.55
385. D(C 29,C 24,C 23,H 67) -178.69 -0.000637 0.48 -178.21
386. D(C 29,C 24,C 23,C 22) 6.53 0.000857 0.16 6.69
387. D(C 25,C 24,C 23,H 67) 6.43 0.000523 0.46 6.90
388. D(C 25,C 24,C 23,C 22) -168.35 0.002017 0.14 -168.21
389. D(H 68,C 25,C 24,C 29) 174.90 -0.000628 -0.11 174.80
390. D(H 68,C 25,C 24,C 23) -10.21 -0.001870 -0.09 -10.30
391. D(C 26,C 25,C 24,C 29) -8.96 -0.001807 0.04 -8.93
392. D(C 26,C 25,C 24,C 23) 165.92 -0.003048 0.05 165.97
393. D(H 69,C 26,C 25,H 68) 3.05 0.000466 0.22 3.27
394. D(H 69,C 26,C 25,C 24) -172.99 0.001659 0.07 -172.92
395. D(C 27,C 26,C 25,H 68) -178.13 -0.000219 0.29 -177.84
396. D(C 27,C 26,C 25,C 24) 5.83 0.000974 0.14 5.97
397. D(C 28,C 27,C 26,H 69) -177.02 -0.000218 -0.10 -177.12
398. D(C 28,C 27,C 26,C 25) 4.15 0.000492 -0.16 3.98
399. D(C 0,C 27,C 26,H 69) 7.67 0.001313 -0.74 6.93
400. D(C 0,C 27,C 26,C 25) -171.15 0.002024 -0.81 -171.96
401. D(C 28,C 27,C 0,H 43) 165.26 0.000598 -0.11 165.16
402. D(C 28,C 27,C 0,C 1) -19.44 -0.002286 0.15 -19.29
403. D(C 26,C 27,C 0,H 43) -19.39 -0.000760 0.53 -18.86
404. D(C 26,C 27,C 0,C 1) 155.91 -0.003645 0.79 156.70
405. D(C 33,C 28,C 27,C 26) 176.54 0.001128 -0.30 176.24
406. D(C 33,C 28,C 27,C 0) -7.97 0.000093 0.30 -7.67
407. D(C 29,C 28,C 27,C 26) -11.16 -0.002119 0.03 -11.13
408. D(C 29,C 28,C 27,C 0) 164.33 -0.003154 0.64 164.97
409. D(C 30,C 29,C 28,C 33) 8.28 0.000414 0.53 8.81
410. D(C 30,C 29,C 28,C 27) -163.59 0.003446 0.17 -163.43
411. D(C 24,C 29,C 28,C 33) 179.78 -0.001578 0.50 180.28
412. D(C 24,C 29,C 28,C 27) 7.91 0.001454 0.14 8.05
413. D(C 30,C 29,C 24,C 25) 173.58 -0.001898 -0.20 173.38
414. D(C 30,C 29,C 24,C 23) -1.36 -0.000557 -0.20 -1.56
415. D(C 28,C 29,C 24,C 25) 2.04 0.000452 -0.17 1.87
416. D(C 28,C 29,C 24,C 23) -172.90 0.001793 -0.17 -173.07
417. D(C 42,C 30,C 29,C 28) 166.12 -0.002391 0.05 166.17
418. D(C 42,C 30,C 29,C 24) -5.20 -0.000039 0.08 -5.12
419. D(C 31,C 30,C 29,C 28) -5.75 -0.002106 0.32 -5.43
420. D(C 31,C 30,C 29,C 24) -177.07 0.000246 0.35 -176.72
421. D(C 34,C 31,C 30,C 42) -3.51 -0.000286 -0.06 -3.57
422. D(C 34,C 31,C 30,C 29) 168.24 -0.000687 -0.33 167.91
423. D(C 32,C 31,C 30,C 42) -173.27 0.000296 0.12 -173.15
424. D(C 32,C 31,C 30,C 29) -1.51 -0.000105 -0.15 -1.67
425. D(C 33,C 32,C 31,C 34) -163.17 0.004810 -0.64 -163.81
426. D(C 33,C 32,C 31,C 30) 6.22 0.003541 -0.84 5.39
427. D(C 5,C 32,C 31,C 34) -16.26 -0.002747 0.19 -16.07
428. D(C 5,C 32,C 31,C 30) 153.13 -0.004016 -0.00 153.13
429. D(C 33,C 32,C 5,C 6) -165.47 -0.000219 -0.13 -165.59
430. D(C 33,C 32,C 5,C 4) 38.29 0.003623 -1.53 36.76
431. D(C 31,C 32,C 5,C 6) 45.49 0.005242 -0.83 44.66
432. D(C 31,C 32,C 5,C 4) -110.76 0.009084 -2.23 -112.99
433. D(H 70,C 33,C 32,C 5) 91.04 0.006336 0.73 91.77
434. D(C 28,C 33,C 32,C 31) -3.70 -0.004742 1.54 -2.16
435. D(C 28,C 33,C 32,C 5) -148.82 0.008464 0.66 -148.15
436. D(C 2,C 33,C 32,C 5) -31.14 0.003238 0.58 -30.57
437. D(H 70,C 33,C 28,C 29) 116.79 0.002067 -1.37 115.43
438. D(H 70,C 33,C 28,C 27) -71.01 -0.000851 -1.03 -72.04
439. D(C 32,C 33,C 28,C 29) -3.60 0.001933 -1.37 -4.97
440. D(C 32,C 33,C 28,C 27) 168.60 -0.000986 -1.03 167.57
441. D(C 2,C 33,C 28,C 29) -123.96 0.007184 -0.98 -124.94
442. D(C 2,C 33,C 28,C 27) 48.24 0.004266 -0.65 47.59
443. D(H 70,C 33,C 2,H 45) 169.66 -0.000360 0.71 170.37
444. D(H 70,C 33,C 2,C 3) -75.07 -0.005257 0.53 -74.54
445. D(H 70,C 33,C 2,C 1) 54.61 -0.000487 0.62 55.23
446. D(C 32,C 33,C 2,H 45) -69.64 -0.000440 0.70 -68.94
447. D(C 32,C 33,C 2,C 3) 45.64 -0.005337 0.51 46.15
448. D(C 2,C 33,C 32,C 31) 113.98 -0.009968 1.45 115.43
449. D(C 32,C 33,C 2,C 1) 175.31 -0.000567 0.60 175.92
450. D(C 28,C 33,C 2,H 45) 52.35 -0.004282 0.59 52.94
451. D(C 28,C 33,C 2,C 3) 167.63 -0.009179 0.41 168.04
452. D(H 70,C 33,C 32,C 31) -123.84 -0.006870 1.61 -122.23
453. D(C 28,C 33,C 2,C 1) -62.70 -0.004409 0.50 -62.20
454. D(C 36,C 34,C 31,C 32) 178.27 -0.001696 -0.04 178.22
455. D(C 36,C 34,C 31,C 30) 8.76 0.000293 0.13 8.88
456. D(C 35,C 34,C 31,C 32) -6.50 -0.000529 0.69 -5.82
457. D(C 35,C 34,C 31,C 30) -176.02 0.001461 0.86 -175.16
458. D(C 10,C 35,C 34,C 31) -163.02 0.000811 -1.12 -164.14
459. D(C 6,C 35,C 34,C 36) 173.13 0.000089 0.09 173.21
460. D(C 6,C 35,C 34,C 31) -2.27 -0.001059 -0.62 -2.89
461. D(C 34,C 35,C 10,C 11) -10.02 -0.003180 1.48 -8.55
462. D(C 34,C 35,C 10,C 9) 165.23 -0.002340 2.76 167.99
463. D(C 6,C 35,C 10,C 11) -168.14 0.005456 0.88 -167.25
464. D(C 6,C 35,C 10,C 9) 7.11 0.006296 2.16 9.28
465. D(C 34,C 35,C 6,C 7) -137.01 0.007384 -2.23 -139.24
466. D(C 34,C 35,C 6,C 5) 33.41 0.005639 -0.03 33.39
467. D(C 10,C 35,C 6,C 7) 23.22 0.004138 -1.66 21.56
468. D(C 10,C 35,C 34,C 36) 12.37 0.001958 -0.41 11.96
469. D(C 10,C 35,C 6,C 5) -166.36 0.002393 0.54 -165.82
470. D(C 41,C 36,C 34,C 35) 174.65 -0.001496 -0.84 173.81
471. D(C 41,C 36,C 34,C 31) -9.93 0.000153 -0.14 -10.07
472. D(C 37,C 36,C 34,C 35) -1.34 0.001317 -0.47 -1.81
473. D(C 37,C 36,C 34,C 31) 174.08 0.002966 0.24 174.31
474. D(C 38,C 37,C 36,C 34) 175.07 -0.002663 -0.38 174.68
475. D(C 11,C 37,C 36,C 41) 172.11 -0.000992 0.68 172.80
476. D(C 11,C 37,C 36,C 34) -11.92 -0.003776 0.30 -11.61
477. D(C 38,C 37,C 11,C 12) -9.40 -0.001096 0.73 -8.67
478. D(C 38,C 37,C 11,C 10) -172.79 0.000064 1.47 -171.32
479. D(C 36,C 37,C 11,C 12) 177.78 0.000300 0.02 177.80
480. D(C 38,C 37,C 36,C 41) -0.90 0.000121 -0.00 -0.90
481. D(C 36,C 37,C 11,C 10) 14.39 0.001460 0.76 15.15
482. D(C 39,C 38,C 37,C 36) -4.19 0.000000 0.07 -4.12
483. D(C 39,C 38,C 37,C 11) -177.09 0.001456 -0.63 -177.72
484. D(C 14,C 38,C 37,C 36) 171.51 -0.000876 0.46 171.97
485. D(C 14,C 38,C 37,C 11) -1.39 0.000580 -0.24 -1.63
486. D(C 39,C 38,C 14,C 15) -1.43 -0.000290 -0.14 -1.57
487. D(C 39,C 38,C 14,C 13) 175.93 0.000124 -0.25 175.68
488. D(C 37,C 38,C 14,C 15) -177.17 0.000584 -0.52 -177.70
489. D(C 37,C 38,C 14,C 13) 0.19 0.000999 -0.63 -0.44
490. D(C 40,C 39,C 38,C 14) -171.00 0.000778 -0.32 -171.33
491. D(C 17,C 39,C 38,C 37) 179.78 -0.000634 0.38 180.16
492. D(C 17,C 39,C 38,C 14) 4.04 0.000264 -0.00 4.04
493. D(C 40,C 39,C 17,C 18) -9.03 -0.000479 0.42 -8.62
494. D(C 40,C 39,C 17,C 16) 171.72 -0.000455 0.48 172.20
495. D(C 38,C 39,C 17,C 18) 175.91 -0.000102 0.10 176.01
496. D(C 40,C 39,C 38,C 37) 4.74 -0.000120 0.06 4.80
497. D(C 38,C 39,C 17,C 16) -3.34 -0.000079 0.16 -3.17
498. D(C 41,C 40,C 20,C 21) 1.31 -0.000002 -0.35 0.96
499. D(C 41,C 40,C 20,C 19) -178.27 -0.000166 -0.74 -179.01
500. D(C 39,C 40,C 20,C 21) -174.91 0.000071 -0.50 -175.41
501. D(C 39,C 40,C 20,C 19) 5.52 -0.000092 -0.90 4.63
502. D(C 41,C 40,C 39,C 38) -0.12 0.000201 -0.26 -0.38
503. D(C 41,C 40,C 39,C 17) -175.16 0.000626 -0.58 -175.75
504. D(C 20,C 40,C 39,C 38) 176.09 0.000024 -0.11 175.98
505. D(C 20,C 40,C 39,C 17) 1.04 0.000449 -0.43 0.61
506. D(C 42,C 41,C 40,C 39) 178.60 0.000688 0.44 179.04
507. D(C 42,C 41,C 40,C 20) 2.38 0.000943 0.29 2.67
508. D(C 36,C 41,C 40,C 39) -5.03 -0.000280 0.33 -4.69
509. D(C 36,C 41,C 40,C 20) 178.75 -0.000026 0.18 178.93
510. D(C 42,C 41,C 36,C 37) -178.06 -0.001419 -0.31 -178.36
511. D(C 42,C 41,C 36,C 34) 5.95 0.001095 0.07 6.01
512. D(C 40,C 41,C 36,C 37) 5.52 -0.000217 -0.20 5.32
513. D(C 40,C 41,C 36,C 34) -170.48 0.002296 0.17 -170.30
514. D(C 30,C 42,C 41,C 36) -0.82 -0.000798 -0.01 -0.83
515. D(C 22,C 42,C 41,C 40) -3.29 -0.001100 0.05 -3.24
516. D(C 22,C 42,C 41,C 36) -179.72 -0.000021 0.16 -179.56
517. D(C 41,C 42,C 30,C 31) -0.25 0.000968 0.01 -0.24
518. D(C 41,C 42,C 30,C 29) -172.25 0.000629 0.27 -171.97
519. D(C 22,C 42,C 30,C 31) 178.64 0.000225 -0.16 178.49
520. D(C 22,C 42,C 30,C 29) 6.64 -0.000115 0.10 6.75
521. D(C 41,C 42,C 22,C 23) 177.24 -0.000587 -0.31 176.93
522. D(C 41,C 42,C 22,C 21) 0.62 0.000331 -0.32 0.30
523. D(C 30,C 42,C 22,C 23) -1.68 0.000103 -0.15 -1.83
524. D(C 30,C 42,C 41,C 40) 175.61 -0.001876 -0.12 175.49
525. D(C 30,C 42,C 22,C 21) -178.30 0.001021 -0.16 -178.46
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 31 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.932169 -2.314942 4.547565
C 5.856706 -1.466605 3.529445
C 7.122025 -0.890011 2.974720
C 6.983126 -0.130094 1.668082
C 8.280262 0.618504 1.396782
C 9.303757 -0.493337 1.310213
C 10.514682 -0.293221 0.503974
C 10.594154 -0.591518 -0.942240
C 11.222547 0.716311 -1.432579
C 12.663077 0.893638 -0.936062
C 12.831038 0.530843 0.506378
C 14.059786 0.582395 1.210655
C 15.194980 1.352880 0.582202
C 16.522675 1.328021 1.337422
C 16.432648 0.981561 2.792236
C 17.576576 1.137859 3.561850
C 17.567350 0.821633 4.901118
C 16.432831 0.289382 5.494492
C 16.513737 -0.010893 6.963187
C 15.350801 -0.810533 7.551359
C 14.207998 -1.094737 6.617969
C 13.180390 -1.842378 7.115571
C 12.019483 -2.105471 6.371624
C 10.945333 -2.751946 6.970523
C 9.732129 -2.864600 6.309310
C 8.575396 -3.292821 6.994054
C 7.345782 -3.134873 6.435873
C 7.217864 -2.659279 5.121419
C 8.369824 -2.427987 4.359615
C 9.627120 -2.440201 4.950004
C 10.759103 -1.868773 4.279145
C 10.659704 -1.381406 2.962224
C 9.434765 -1.487488 2.275733
C 8.161171 -2.001038 2.926660
C 11.773750 -0.569017 2.435359
C 11.705355 0.045035 1.151448
C 12.965690 -0.442369 3.139985
C 14.082945 0.251478 2.556057
C 15.272650 0.465590 3.367844
C 15.288271 0.076569 4.723756
C 14.159132 -0.632138 5.290278
C 13.042105 -0.926065 4.489877
C 11.940892 -1.636779 5.028981
H 5.044427 -2.711167 5.020210
H 4.917729 -1.164729 3.092791
H 7.556050 -0.189285 3.712755
H 6.111224 0.522234 1.732935
H 6.835431 -0.819494 0.829839
H 8.465160 1.415951 2.124496
H 8.286746 1.011786 0.375948
H 9.588412 -0.679049 -1.355243
H 11.177373 -1.471489 -1.236907
H 11.220424 0.763070 -2.522367
H 10.600684 1.538381 -1.062661
H 13.272729 0.165503 -1.488800
H 13.027551 1.886730 -1.190144
H 14.847371 2.389571 0.512212
H 15.379659 0.997633 -0.431012
H 17.199781 0.593884 0.883256
H 17.003789 2.302283 1.225292
H 18.474069 1.525056 3.101775
H 18.457478 0.961633 5.497956
H 16.610872 0.944234 7.488631
H 17.447869 -0.553156 7.137510
H 15.721659 -1.772430 7.917484
H 14.946073 -0.288163 8.423356
H 13.240453 -2.229601 8.122995
H 11.036717 -3.098365 7.989026
H 8.683888 -3.690824 7.992575
H 6.456695 -3.358446 7.009349
H 7.796597 -2.872437 2.356034
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.210175 -4.374607 8.593653
1 C 6.0000 0 12.011 11.067570 -2.771482 6.669685
2 C 6.0000 0 12.011 13.458677 -1.681877 5.621407
3 C 6.0000 0 12.011 13.196195 -0.245842 3.152218
4 C 6.0000 0 12.011 15.647427 1.168803 2.639535
5 C 6.0000 0 12.011 17.581553 -0.932272 2.475943
6 C 6.0000 0 12.011 19.869870 -0.554108 0.952372
7 C 6.0000 0 12.011 20.020050 -1.117807 -1.780575
8 C 6.0000 0 12.011 21.207540 1.353631 -2.707182
9 C 6.0000 0 12.011 23.929747 1.688731 -1.768900
10 C 6.0000 0 12.011 24.247148 1.003149 0.956915
11 C 6.0000 0 12.011 26.569146 1.100568 2.287806
12 C 6.0000 0 12.011 28.714351 2.556573 1.100202
13 C 6.0000 0 12.011 31.223331 2.509596 2.527361
14 C 6.0000 0 12.011 31.053204 1.854882 5.276562
15 C 6.0000 0 12.011 33.214914 2.150242 6.730921
16 C 6.0000 0 12.011 33.197481 1.552662 9.261771
17 C 6.0000 0 12.011 31.053550 0.546853 10.383085
18 C 6.0000 0 12.011 31.206440 -0.020585 13.158517
19 C 6.0000 0 12.011 29.008809 -1.531685 14.270000
20 C 6.0000 0 12.011 26.849226 -2.068754 12.506150
21 C 6.0000 0 12.011 24.907328 -3.481589 13.446480
22 C 6.0000 0 12.011 22.713530 -3.978763 12.040624
23 C 6.0000 0 12.011 20.683681 -5.200425 13.172379
24 C 6.0000 0 12.011 18.391059 -5.413310 11.922867
25 C 6.0000 0 12.011 16.205150 -6.222530 13.216846
26 C 6.0000 0 12.011 13.881516 -5.924052 12.162037
27 C 6.0000 0 12.011 13.639785 -5.025310 9.678080
28 C 6.0000 0 12.011 15.816675 -4.588230 8.238479
29 C 6.0000 0 12.011 18.192621 -4.611312 9.354152
30 C 6.0000 0 12.011 20.331758 -3.531470 8.086413
31 C 6.0000 0 12.011 20.143921 -2.610480 5.597791
32 C 6.0000 0 12.011 17.829121 -2.810945 4.300513
33 C 6.0000 0 12.011 15.422378 -3.781413 5.530587
34 C 6.0000 0 12.011 22.249164 -1.075287 4.602162
35 C 6.0000 0 12.011 22.119916 0.085104 2.175921
36 C 6.0000 0 12.011 24.501604 -0.835955 5.933711
37 C 6.0000 0 12.011 26.612910 0.475225 4.830247
38 C 6.0000 0 12.011 28.861126 0.879837 6.364303
39 C 6.0000 0 12.011 28.890646 0.144693 8.926605
40 C 6.0000 0 12.011 26.756881 -1.194568 9.997177
41 C 6.0000 0 12.011 24.646006 -1.750009 8.484639
42 C 6.0000 0 12.011 22.565015 -3.093065 9.503397
43 H 1.0000 0 1.008 9.532585 -5.123364 9.486822
44 H 1.0000 0 1.008 9.293162 -2.201018 5.844529
45 H 1.0000 0 1.008 14.278865 -0.357697 7.016091
46 H 1.0000 0 1.008 11.548540 0.986878 3.274773
47 H 1.0000 0 1.008 12.917093 -1.548619 1.568169
48 H 1.0000 0 1.008 15.996833 2.675760 4.014716
49 H 1.0000 0 1.008 15.659681 1.911998 0.710439
50 H 1.0000 0 1.008 18.119473 -1.283217 -2.561038
51 H 1.0000 0 1.008 21.122175 -2.780711 -2.337416
52 H 1.0000 0 1.008 21.203528 1.441993 -4.766583
53 H 1.0000 0 1.008 20.032389 2.907118 -2.008138
54 H 1.0000 0 1.008 25.081823 0.312755 -2.813423
55 H 1.0000 0 1.008 24.618503 3.565403 -2.249046
56 H 1.0000 0 1.008 28.057465 4.515636 0.967940
57 H 1.0000 0 1.008 29.063344 1.885253 -0.814494
58 H 1.0000 0 1.008 32.502876 1.122277 1.669112
59 H 1.0000 0 1.008 32.132505 4.350684 2.315467
60 H 1.0000 0 1.008 34.910931 2.881938 5.861505
61 H 1.0000 0 1.008 34.879579 1.817223 10.389630
62 H 1.0000 0 1.008 31.389999 1.784343 14.151462
63 H 1.0000 0 1.008 32.971694 -1.045312 13.487939
64 H 1.0000 0 1.008 29.709630 -3.349406 14.961877
65 H 1.0000 0 1.008 28.243984 -0.544550 15.917836
66 H 1.0000 0 1.008 25.020831 -4.213336 15.350236
67 H 1.0000 0 1.008 20.856373 -5.855061 15.097072
68 H 1.0000 0 1.008 16.410170 -6.974646 15.103778
69 H 1.0000 0 1.008 12.201385 -6.346543 13.245750
70 H 1.0000 0 1.008 14.733434 -5.428119 4.452258
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:34.841
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.42696918929339
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3589099 -0.108359E+03 0.114E-01 0.70 0.0 T
2 -108.3589129 -0.306176E-05 0.670E-02 0.70 1.0 T
3 -108.3588763 0.366283E-04 0.220E-02 0.70 1.0 T
4 -108.3589133 -0.370064E-04 0.565E-03 0.70 2.1 T
5 -108.3589129 0.409876E-06 0.521E-03 0.70 2.3 T
6 -108.3589155 -0.261290E-05 0.108E-03 0.70 11.0 T
7 -108.3589155 -0.400771E-07 0.630E-04 0.70 18.8 T
8 -108.3589156 -0.204126E-07 0.225E-04 0.70 52.7 T
*** convergence criteria satisfied after 8 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6526202 -17.7587
... ... ... ...
94 2.0000 -0.3817610 -10.3882
95 2.0000 -0.3793256 -10.3220
96 2.0000 -0.3731575 -10.1541
97 2.0000 -0.3658135 -9.9543
98 2.0000 -0.3612991 -9.8314
99 2.0000 -0.3402636 -9.2590
100 2.0000 -0.3153585 -8.5813 (HOMO)
101 0.0000 -0.2896654 -7.8822 (LUMO)
102 -0.2599114 -7.0726
103 -0.2427863 -6.6066
104 -0.2307416 -6.2788
105 -0.2271573 -6.1813
... ... ...
200 0.7604848 20.6938
-------------------------------------------------------------
HL-Gap 0.0256931 Eh 0.6991 eV
Fermi-level -0.3025120 Eh -8.2318 eV
SCC (total) 0 d, 0 h, 0 min, 0.151 sec
SCC setup ... 0 min, 0.001 sec ( 0.426%)
Dispersion ... 0 min, 0.002 sec ( 1.099%)
classical contributions ... 0 min, 0.000 sec ( 0.243%)
integral evaluation ... 0 min, 0.021 sec ( 13.689%)
iterations ... 0 min, 0.052 sec ( 34.304%)
molecular gradient ... 0 min, 0.075 sec ( 49.645%)
printout ... 0 min, 0.001 sec ( 0.585%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.441616742282 Eh ::
:: gradient norm 0.147865827842 Eh/a0 ::
:: HOMO-LUMO gap 0.699145189234 eV ::
::.................................................::
:: SCC energy -108.358915557106 Eh ::
:: -> isotropic ES 0.006027053077 Eh ::
:: -> anisotropic ES 0.012139585567 Eh ::
:: -> anisotropic XC 0.047923649057 Eh ::
:: -> dispersion -0.113521158867 Eh ::
:: repulsion energy 1.917084885315 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.441616742282 Eh |
| GRADIENT NORM 0.147865827842 Eh/α |
| HOMO-LUMO GAP 0.699145189234 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:35.021
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.180 sec
* cpu-time: 0 d, 0 h, 0 min, 0.180 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.151 sec
* cpu-time: 0 d, 0 h, 0 min, 0.151 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.441616742280
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.441616742 Eh
Current gradient norm .... 0.147865828 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 .... 0.022860171
Lowest eigenvalues of augmented Hessian:
-1.192232104 -0.024400358 0.000056980 0.007978481 0.009518143
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 4.560177160
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0505573749 RMS(Int)= 0.0130907591
Iter 1: RMS(Cart)= 0.0009823528 RMS(Int)= 0.0003712240
Iter 2: RMS(Cart)= 0.0000399909 RMS(Int)= 0.0000165286
Iter 3: RMS(Cart)= 0.0000020466 RMS(Int)= 0.0000009607
Iter 4: RMS(Cart)= 0.0000001045 RMS(Int)= 0.0000000545
Iter 5: RMS(Cart)= 0.0000000058 RMS(Int)= 0.0000000031
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0062864887 0.0000050000 NO
RMS gradient 0.0048777638 0.0001000000 NO
MAX gradient 0.0359320505 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0810241369 0.0040000000 NO
........................................................
Max(Bonds) 0.0061 Max(Angles) 0.71
Max(Dihed) 4.64 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) 1.3274 -0.005236 0.0001 1.3275
2. B(C 2,C 1) 1.4971 -0.000595 -0.0001 1.4969
3. B(C 3,C 2) 1.5179 -0.004883 0.0004 1.5183
4. B(C 4,C 3) 1.5220 -0.000912 0.0003 1.5223
5. B(C 5,C 4) 1.5137 0.002648 0.0010 1.5147
6. B(C 6,C 5) 1.4685 0.013326 -0.0061 1.4624
7. B(C 7,C 6) 1.4788 -0.012033 0.0015 1.4803
8. B(C 8,C 7) 1.5316 -0.006108 0.0004 1.5320
9. B(C 9,C 8) 1.5340 0.002129 0.0012 1.5351
10. B(C 10,C 9) 1.4968 -0.007404 0.0001 1.4969
11. B(C 11,C 10) 1.4172 0.029217 -0.0016 1.4156
12. B(C 12,C 11) 1.5091 0.004226 -0.0002 1.5088
13. B(C 13,C 12) 1.5277 -0.000389 -0.0001 1.5276
14. B(C 14,C 13) 1.4982 -0.002074 -0.0000 1.4982
15. B(C 15,C 14) 1.3876 0.005029 -0.0002 1.3873
16. B(C 16,C 15) 1.3761 -0.008289 0.0004 1.3765
17. B(C 17,C 16) 1.3865 0.003585 -0.0001 1.3865
18. B(C 18,C 17) 1.5013 -0.001221 0.0000 1.5013
19. B(C 19,C 18) 1.5290 -0.001686 -0.0001 1.5289
20. B(C 20,C 19) 1.5027 -0.001328 0.0002 1.5029
21. B(C 21,C 20) 1.3648 -0.002114 -0.0001 1.3646
22. B(C 22,C 21) 1.4037 -0.009267 0.0006 1.4043
23. B(C 23,C 22) 1.3894 -0.000294 -0.0003 1.3891
24. B(C 24,C 23) 1.3863 -0.008032 0.0003 1.3865
25. B(C 25,C 24) 1.4108 -0.002441 0.0002 1.4110
26. B(C 26,C 25) 1.3596 -0.003896 -0.0001 1.3595
27. B(C 27,C 26) 1.4037 -0.001242 0.0003 1.4040
28. B(C 27,C 0) 1.4494 -0.003003 0.0001 1.4495
29. B(C 28,C 27) 1.4003 0.002348 -0.0008 1.3995
30. B(C 29,C 28) 1.3891 -0.010947 0.0014 1.3904
31. B(C 29,C 24) 1.4279 0.000223 -0.0001 1.4278
32. B(C 30,C 29) 1.4346 0.005445 -0.0007 1.4339
33. B(C 31,C 30) 1.4077 -0.008774 0.0015 1.4092
34. B(C 32,C 31) 1.4082 -0.018458 -0.0003 1.4079
35. B(C 32,C 5) 1.3920 -0.005264 -0.0008 1.3912
36. B(C 33,C 32) 1.5197 0.000869 -0.0004 1.5193
37. B(C 33,C 28) 1.5097 -0.003844 0.0004 1.5101
38. B(C 33,C 2) 1.5220 -0.006458 -0.0002 1.5218
39. B(C 34,C 31) 1.4760 0.035932 -0.0016 1.4744
40. B(C 35,C 34) 1.4248 -0.009181 -0.0004 1.4244
41. B(C 35,C 10) 1.3854 -0.018876 0.0003 1.3857
42. B(C 35,C 6) 1.3969 0.001098 -0.0015 1.3954
43. B(C 36,C 34) 1.3904 -0.009695 0.0008 1.3912
44. B(C 37,C 36) 1.4390 0.016118 -0.0012 1.4378
45. B(C 37,C 11) 1.3857 -0.021066 0.0013 1.3870
46. B(C 38,C 37) 1.4561 0.012041 -0.0008 1.4553
47. B(C 38,C 14) 1.3940 -0.006844 0.0003 1.3943
48. B(C 39,C 38) 1.4107 -0.005451 0.0001 1.4108
49. B(C 39,C 17) 1.3962 -0.004539 0.0002 1.3964
50. B(C 40,C 39) 1.4485 0.010308 -0.0003 1.4482
51. B(C 40,C 20) 1.4068 -0.005554 0.0005 1.4073
52. B(C 41,C 40) 1.4053 0.001640 -0.0005 1.4048
53. B(C 41,C 36) 1.4360 0.006571 -0.0002 1.4357
54. B(C 42,C 41) 1.4172 0.001882 0.0007 1.4179
55. B(C 42,C 30) 1.4187 0.002682 -0.0004 1.4183
56. B(C 42,C 22) 1.4243 0.000205 0.0000 1.4243
57. B(H 43,C 0) 1.0810 -0.000295 -0.0000 1.0809
58. B(H 44,C 1) 1.0786 -0.000598 0.0000 1.0787
59. B(H 45,C 2) 1.1064 0.000546 0.0001 1.1065
60. B(H 46,C 3) 1.0908 -0.002333 0.0001 1.0910
61. B(H 47,C 3) 1.0953 0.001314 -0.0001 1.0953
62. B(H 48,C 4) 1.0953 0.007466 -0.0010 1.0943
63. B(H 49,C 4) 1.0940 -0.002445 0.0004 1.0944
64. B(H 50,C 7) 1.0908 -0.002578 -0.0001 1.0907
65. B(H 51,C 7) 1.0960 0.005930 -0.0004 1.0957
66. B(H 52,C 8) 1.0908 -0.002936 0.0002 1.0910
67. B(H 53,C 8) 1.0951 0.001473 -0.0001 1.0950
68. B(H 54,C 9) 1.0988 -0.000745 -0.0000 1.0988
69. B(H 55,C 9) 1.0879 -0.001626 0.0003 1.0883
70. B(H 56,C 12) 1.0957 -0.000173 -0.0000 1.0957
71. B(H 57,C 12) 1.0895 -0.001820 0.0003 1.0897
72. B(H 58,C 13) 1.0971 0.000457 0.0001 1.0972
73. B(H 59,C 13) 1.0924 -0.000541 -0.0000 1.0923
74. B(H 60,C 15) 1.0803 -0.000454 0.0000 1.0804
75. B(H 61,C 16) 1.0808 -0.000225 0.0000 1.0808
76. B(H 62,C 18) 1.0944 -0.000222 0.0001 1.0945
77. B(H 63,C 18) 1.0941 0.000100 -0.0000 1.0941
78. B(H 64,C 19) 1.0940 -0.000196 0.0002 1.0942
79. B(H 65,C 19) 1.0941 0.000246 -0.0002 1.0939
80. B(H 66,C 21) 1.0810 -0.000539 0.0000 1.0810
81. B(H 67,C 23) 1.0797 -0.000486 0.0000 1.0797
82. B(H 68,C 25) 1.0804 -0.000075 -0.0000 1.0803
83. B(H 69,C 26) 1.0814 -0.000060 -0.0000 1.0813
84. B(H 70,C 33) 1.1036 0.002259 -0.0001 1.1034
85. A(C 1,C 0,C 27) 120.39 0.000155 -0.01 120.38
86. A(C 27,C 0,H 43) 117.92 0.000134 -0.01 117.91
87. A(C 1,C 0,H 43) 121.53 -0.000484 0.04 121.57
88. A(C 0,C 1,C 2) 118.84 0.001237 0.01 118.85
89. A(C 0,C 1,H 44) 122.61 -0.000405 -0.01 122.60
90. A(C 2,C 1,H 44) 118.55 -0.000860 -0.01 118.54
91. A(C 33,C 2,H 45) 102.45 0.001534 -0.27 102.18
92. A(C 3,C 2,C 33) 113.62 -0.000296 0.17 113.79
93. A(C 1,C 2,H 45) 109.17 0.000542 0.11 109.28
94. A(C 1,C 2,C 33) 107.92 -0.002731 0.24 108.15
95. A(C 1,C 2,C 3) 115.75 0.005322 -0.20 115.55
96. A(C 3,C 2,H 45) 107.04 -0.004776 -0.05 106.99
97. A(C 2,C 3,C 4) 108.76 0.003730 0.06 108.83
98. A(C 4,C 3,H 46) 113.43 -0.003989 0.12 113.56
99. A(C 2,C 3,H 47) 110.86 -0.000824 0.18 111.04
100. A(C 4,C 3,H 47) 106.74 0.000726 -0.12 106.63
101. A(C 2,C 3,H 46) 108.74 -0.000747 -0.23 108.52
102. A(H 46,C 3,H 47) 108.31 0.001082 -0.02 108.29
103. A(C 3,C 4,H 48) 112.55 0.000067 0.28 112.84
104. A(C 3,C 4,H 49) 110.38 0.001276 -0.15 110.22
105. A(C 5,C 4,H 48) 117.30 0.013385 0.29 117.59
106. A(C 3,C 4,C 5) 103.01 -0.009210 0.02 103.03
107. A(H 48,C 4,H 49) 110.93 0.001358 -0.05 110.88
108. A(C 5,C 4,H 49) 101.93 -0.008149 -0.52 101.41
109. A(C 4,C 5,C 6) 119.27 -0.004238 -0.48 118.78
110. A(C 4,C 5,C 32) 123.27 -0.000892 0.71 123.98
111. A(C 6,C 5,C 32) 113.61 0.004017 0.36 113.97
112. A(C 7,C 6,C 35) 117.15 -0.001142 0.02 117.17
113. A(C 5,C 6,C 35) 118.78 0.008753 0.26 119.04
114. A(C 5,C 6,C 7) 123.63 -0.007688 -0.17 123.46
115. A(C 6,C 7,H 51) 116.97 0.011707 -0.15 116.82
116. A(C 8,C 7,H 50) 109.00 0.001012 0.19 109.19
117. A(C 6,C 7,H 50) 109.69 -0.001034 0.02 109.71
118. A(C 6,C 7,C 8) 99.38 -0.014628 0.22 99.59
119. A(H 50,C 7,H 51) 108.93 -0.002287 0.02 108.95
120. A(C 8,C 7,H 51) 112.41 0.004201 -0.26 112.14
121. A(C 7,C 8,C 9) 112.36 0.006908 0.05 112.40
122. A(C 9,C 8,H 52) 108.68 -0.001157 -0.07 108.61
123. A(C 7,C 8,H 52) 110.83 -0.006068 0.03 110.86
124. A(C 9,C 8,H 53) 109.70 -0.001422 -0.01 109.69
125. A(H 52,C 8,H 53) 107.71 0.001493 -0.05 107.66
126. A(C 7,C 8,H 53) 107.45 0.000083 0.05 107.50
127. A(C 8,C 9,H 55) 110.15 0.003956 -0.17 109.99
128. A(C 10,C 9,H 55) 114.12 0.000543 -0.30 113.82
129. A(C 8,C 9,C 10) 112.91 -0.002041 0.09 113.00
130. A(C 10,C 9,H 54) 105.18 0.001407 0.34 105.53
131. A(C 8,C 9,H 54) 106.36 -0.005020 0.19 106.55
132. A(H 54,C 9,H 55) 107.55 0.000644 -0.11 107.44
133. A(C 11,C 10,C 35) 119.07 -0.000695 -0.08 118.99
134. A(C 9,C 10,C 35) 116.27 -0.010781 0.03 116.30
135. A(C 9,C 10,C 11) 124.57 0.011510 0.12 124.68
136. A(C 10,C 11,C 37) 119.23 -0.006054 -0.09 119.14
137. A(C 12,C 11,C 37) 120.91 -0.001543 0.02 120.93
138. A(C 10,C 11,C 12) 117.63 0.006903 -0.12 117.51
139. A(H 56,C 12,H 57) 107.63 0.001289 -0.05 107.58
140. A(C 13,C 12,H 57) 107.89 -0.002273 -0.01 107.88
141. A(C 11,C 12,C 13) 116.08 0.001438 -0.05 116.03
142. A(C 11,C 12,H 57) 110.39 0.001394 -0.06 110.32
143. A(C 13,C 12,H 56) 108.83 -0.000877 0.09 108.91
144. A(C 11,C 12,H 56) 105.73 -0.000903 0.09 105.81
145. A(C 12,C 13,C 14) 115.57 -0.000693 -0.03 115.53
146. A(H 58,C 13,H 59) 106.41 -0.000097 0.01 106.42
147. A(C 12,C 13,H 59) 108.51 -0.000074 0.04 108.55
148. A(C 14,C 13,H 59) 109.41 0.000687 0.07 109.48
149. A(C 14,C 13,H 58) 106.52 -0.000309 -0.04 106.48
150. A(C 12,C 13,H 58) 110.04 0.000532 -0.05 109.99
151. A(C 13,C 14,C 15) 117.58 -0.000070 0.06 117.64
152. A(C 15,C 14,C 38) 119.91 0.001219 -0.01 119.91
153. A(C 13,C 14,C 38) 122.45 -0.001132 -0.06 122.39
154. A(C 14,C 15,C 16) 120.56 -0.001464 -0.00 120.55
155. A(C 16,C 15,H 60) 120.16 0.000697 0.00 120.16
156. A(C 14,C 15,H 60) 119.28 0.000766 0.00 119.28
157. A(C 15,C 16,H 61) 120.14 0.000866 -0.01 120.13
158. A(C 17,C 16,H 61) 119.16 0.000255 -0.00 119.16
159. A(C 15,C 16,C 17) 120.68 -0.001128 0.01 120.69
160. A(C 18,C 17,C 39) 123.62 0.001491 -0.04 123.58
161. A(C 16,C 17,C 39) 119.54 0.000784 0.00 119.54
162. A(C 16,C 17,C 18) 116.83 -0.002275 0.04 116.87
163. A(C 19,C 18,H 62) 109.83 0.000312 0.07 109.90
164. A(C 19,C 18,H 63) 109.20 -0.000319 -0.06 109.14
165. A(H 62,C 18,H 63) 106.28 0.000022 0.01 106.28
166. A(C 17,C 18,H 63) 107.52 -0.000147 -0.01 107.51
167. A(C 17,C 18,H 62) 107.45 0.000080 0.03 107.49
168. A(C 17,C 18,C 19) 116.10 0.000047 -0.03 116.07
169. A(C 20,C 19,H 65) 107.70 0.000257 0.09 107.79
170. A(C 20,C 19,H 64) 107.42 -0.000057 -0.09 107.33
171. A(C 18,C 19,C 20) 116.00 -0.000232 0.01 116.01
172. A(C 18,C 19,H 64) 109.31 -0.000244 -0.02 109.29
173. A(H 64,C 19,H 65) 106.17 -0.000177 0.00 106.17
174. A(C 18,C 19,H 65) 109.77 0.000446 0.01 109.78
175. A(C 19,C 20,C 21) 116.73 -0.004631 0.01 116.74
176. A(C 21,C 20,C 40) 119.87 0.002222 -0.03 119.84
177. A(C 19,C 20,C 40) 123.40 0.002409 0.03 123.42
178. A(C 20,C 21,C 22) 122.15 0.000167 0.01 122.16
179. A(C 22,C 21,H 66) 118.21 -0.000036 -0.01 118.20
180. A(C 20,C 21,H 66) 119.62 -0.000139 0.00 119.62
181. A(C 21,C 22,C 23) 119.88 -0.005605 0.01 119.89
182. A(C 23,C 22,C 42) 121.12 0.004819 -0.04 121.08
183. A(C 21,C 22,C 42) 118.92 0.000750 0.03 118.95
184. A(C 22,C 23,C 24) 120.58 -0.001043 0.00 120.59
185. A(C 24,C 23,H 67) 119.86 0.000621 0.01 119.88
186. A(C 22,C 23,H 67) 119.37 0.000315 0.03 119.40
187. A(C 23,C 24,C 29) 119.62 0.000134 0.01 119.63
188. A(C 23,C 24,C 25) 120.71 -0.001993 -0.03 120.68
189. A(C 25,C 24,C 29) 119.47 0.001761 0.03 119.50
190. A(C 24,C 25,C 26) 120.47 -0.001123 -0.02 120.44
191. A(C 26,C 25,H 68) 120.87 0.000353 0.03 120.90
192. A(C 24,C 25,H 68) 118.56 0.000702 0.00 118.56
193. A(C 25,C 26,C 27) 120.41 -0.000464 0.01 120.42
194. A(C 27,C 26,H 69) 119.46 0.001475 -0.04 119.42
195. A(C 25,C 26,H 69) 120.12 -0.001022 0.03 120.15
196. A(C 26,C 27,C 28) 119.37 -0.000716 0.05 119.42
197. A(C 0,C 27,C 28) 118.36 -0.004262 0.11 118.47
198. A(C 0,C 27,C 26) 122.15 0.004902 -0.12 122.02
199. A(C 29,C 28,C 33) 122.07 -0.003186 -0.07 122.01
200. A(C 27,C 28,C 33) 116.70 0.001643 0.16 116.86
201. A(C 27,C 28,C 29) 120.79 0.001188 -0.05 120.74
202. A(C 28,C 29,C 30) 120.79 -0.001717 0.02 120.82
203. A(C 24,C 29,C 30) 120.37 0.002520 -0.02 120.35
204. A(C 24,C 29,C 28) 118.28 -0.001103 -0.00 118.28
205. A(C 31,C 30,C 42) 119.78 -0.001921 -0.01 119.77
206. A(C 29,C 30,C 42) 118.38 -0.003497 0.02 118.40
207. A(C 29,C 30,C 31) 121.31 0.005392 -0.04 121.27
208. A(C 32,C 31,C 34) 121.60 0.005913 -0.03 121.57
209. A(C 30,C 31,C 34) 118.11 0.000447 -0.07 118.05
210. A(C 30,C 31,C 32) 119.43 -0.006591 0.06 119.49
211. A(C 31,C 32,C 33) 123.07 0.006475 0.01 123.08
212. A(C 5,C 32,C 33) 117.36 0.003434 0.25 117.60
213. A(C 5,C 32,C 31) 111.48 -0.014271 0.19 111.68
214. A(C 28,C 33,C 32) 112.72 -0.000671 0.03 112.76
215. A(C 2,C 33,C 32) 109.82 -0.002776 -0.36 109.45
216. A(C 2,C 33,C 28) 105.71 -0.002342 0.12 105.84
217. A(C 32,C 33,H 70) 108.80 -0.000947 0.03 108.83
218. A(C 28,C 33,H 70) 108.25 0.002491 -0.08 108.17
219. A(C 2,C 33,H 70) 111.54 0.004438 0.26 111.80
220. A(C 35,C 34,C 36) 117.29 -0.004103 -0.07 117.22
221. A(C 31,C 34,C 36) 121.08 -0.003077 0.09 121.17
222. A(C 31,C 34,C 35) 121.51 0.007265 0.03 121.53
223. A(C 10,C 35,C 34) 122.12 0.007482 0.19 122.31
224. A(C 6,C 35,C 34) 110.75 -0.020863 0.05 110.79
225. A(C 6,C 35,C 10) 124.17 0.012173 -0.03 124.14
226. A(C 37,C 36,C 41) 120.17 -0.002825 0.02 120.19
227. A(C 34,C 36,C 41) 119.43 -0.001646 -0.02 119.41
228. A(C 34,C 36,C 37) 120.26 0.004288 -0.03 120.23
229. A(C 36,C 37,C 38) 118.62 -0.000817 0.03 118.65
230. A(C 11,C 37,C 38) 121.32 0.002509 0.00 121.32
231. A(C 11,C 37,C 36) 119.75 -0.001819 0.05 119.80
232. A(C 37,C 38,C 39) 120.29 0.000140 -0.01 120.28
233. A(C 14,C 38,C 39) 119.32 0.000305 0.02 119.34
234. A(C 14,C 38,C 37) 120.27 -0.000496 0.02 120.29
235. A(C 38,C 39,C 40) 120.15 0.001162 -0.01 120.13
236. A(C 17,C 39,C 40) 119.85 -0.001463 0.05 119.90
237. A(C 17,C 39,C 38) 119.84 0.000269 -0.02 119.83
238. A(C 39,C 40,C 41) 119.95 0.002411 -0.00 119.95
239. A(C 20,C 40,C 41) 119.76 -0.000148 0.01 119.77
240. A(C 20,C 40,C 39) 120.19 -0.002272 -0.00 120.19
241. A(C 40,C 41,C 42) 120.39 -0.003298 0.05 120.44
242. A(C 36,C 41,C 42) 119.02 0.003306 -0.05 118.97
243. A(C 36,C 41,C 40) 120.48 -0.000070 -0.00 120.48
244. A(C 30,C 42,C 41) 121.89 0.002814 0.05 121.93
245. A(C 22,C 42,C 41) 118.73 0.000210 -0.07 118.66
246. A(C 22,C 42,C 30) 119.37 -0.003038 0.02 119.39
247. D(C 2,C 1,C 0,C 27) 0.87 0.000731 -0.27 0.61
248. D(H 44,C 1,C 0,C 27) -178.29 0.003092 -0.75 -179.04
249. D(H 44,C 1,C 0,H 43) -2.89 0.000173 -0.48 -3.36
250. D(C 2,C 1,C 0,H 43) 176.27 -0.002189 0.01 176.29
251. D(C 3,C 2,C 1,H 44) -11.27 0.003270 0.70 -10.57
252. D(C 33,C 2,C 1,C 0) 40.96 0.004077 -0.04 40.92
253. D(C 33,C 2,C 1,H 44) -139.85 0.001815 0.43 -139.42
254. D(H 45,C 2,C 1,H 44) 109.53 0.001123 0.58 110.11
255. D(H 45,C 2,C 1,C 0) -69.67 0.003384 0.11 -69.56
256. D(C 3,C 2,C 1,C 0) 169.53 0.005532 0.24 169.77
257. D(H 46,C 3,C 2,C 33) 170.36 -0.002735 -0.58 169.78
258. D(C 4,C 3,C 2,C 33) -65.67 -0.005755 -0.53 -66.20
259. D(C 4,C 3,C 2,C 1) 168.61 -0.006321 -0.84 167.78
260. D(H 47,C 3,C 2,C 33) 51.39 -0.003104 -0.53 50.87
261. D(H 46,C 3,C 2,C 1) 44.64 -0.003301 -0.89 43.76
262. D(H 47,C 3,C 2,H 45) 163.74 -0.004266 -0.80 162.93
263. D(C 4,C 3,C 2,H 45) 46.67 -0.006917 -0.81 45.86
264. D(H 47,C 3,C 2,C 1) -74.32 -0.003669 -0.83 -75.15
265. D(H 46,C 3,C 2,H 45) -77.30 -0.003898 -0.85 -78.16
266. D(H 48,C 4,C 3,C 2) -66.67 -0.003141 -1.35 -68.03
267. D(C 5,C 4,C 3,C 2) 60.60 0.007085 -0.81 59.79
268. D(H 48,C 4,C 3,H 47) 173.67 -0.004585 -1.54 172.13
269. D(H 49,C 4,C 3,C 2) 168.79 -0.005938 -1.42 167.38
270. D(H 49,C 4,C 3,H 46) -70.07 -0.006863 -1.57 -71.64
271. D(H 49,C 4,C 3,H 47) 49.13 -0.007382 -1.60 47.53
272. D(C 5,C 4,C 3,H 46) -178.26 0.006160 -0.97 -179.23
273. D(C 5,C 4,C 3,H 47) -59.05 0.005641 -1.00 -60.05
274. D(H 48,C 4,C 3,H 46) 54.47 -0.004066 -1.51 52.95
275. D(C 6,C 5,C 4,H 48) -82.75 -0.001491 0.54 -82.21
276. D(C 6,C 5,C 4,H 49) 38.58 0.001759 0.23 38.81
277. D(C 6,C 5,C 4,C 3) 153.04 -0.002820 -0.03 153.01
278. D(C 32,C 5,C 4,H 48) 73.72 -0.003865 2.23 75.95
279. D(C 32,C 5,C 4,H 49) -164.96 -0.000615 1.92 -163.03
280. D(C 32,C 5,C 4,C 3) -50.50 -0.005194 1.66 -48.83
281. D(C 35,C 6,C 5,C 4) 100.29 -0.023482 2.53 102.82
282. D(C 35,C 6,C 5,C 32) -58.34 -0.020433 0.88 -57.46
283. D(C 7,C 6,C 5,C 4) -87.61 -0.024179 4.64 -82.97
284. D(C 7,C 6,C 5,C 32) 113.76 -0.021130 2.99 116.75
285. D(H 51,C 7,C 6,C 35) 64.50 -0.002426 0.12 64.62
286. D(H 50,C 7,C 6,C 5) 16.94 0.002705 -2.10 14.83
287. D(C 8,C 7,C 6,C 35) -56.67 -0.003290 0.37 -56.29
288. D(C 8,C 7,C 6,C 5) 131.12 -0.003341 -1.77 129.35
289. D(H 51,C 7,C 6,C 5) -107.72 -0.002477 -2.02 -109.74
290. D(H 50,C 7,C 6,C 35) -170.85 0.002756 0.04 -170.81
291. D(H 53,C 8,C 7,H 51) -177.82 -0.003269 -0.17 -178.00
292. D(H 53,C 8,C 7,H 50) 61.31 -0.003802 -0.15 61.15
293. D(H 52,C 8,C 7,H 51) 64.74 -0.001768 -0.16 64.58
294. D(H 52,C 8,C 7,C 6) -170.84 0.005161 -0.33 -171.17
295. D(H 52,C 8,C 7,H 50) -56.13 -0.002300 -0.14 -56.27
296. D(C 9,C 8,C 7,H 51) -57.06 -0.000762 -0.13 -57.19
297. D(H 53,C 8,C 7,C 6) -53.41 0.003659 -0.34 -53.75
298. D(C 9,C 8,C 7,H 50) -177.94 -0.001294 -0.11 -178.05
299. D(C 9,C 8,C 7,C 6) 67.35 0.006167 -0.30 67.05
300. D(H 55,C 9,C 8,H 53) -52.97 -0.002197 1.61 -51.36
301. D(H 55,C 9,C 8,C 7) -172.42 -0.005787 1.52 -170.90
302. D(H 55,C 9,C 8,H 52) 64.55 -0.001877 1.51 66.06
303. D(H 54,C 9,C 8,H 52) -51.71 -0.001867 1.61 -50.09
304. D(H 54,C 9,C 8,H 53) -169.23 -0.002187 1.72 -167.51
305. D(C 10,C 9,C 8,H 53) 75.91 0.000200 1.14 77.06
306. D(H 54,C 9,C 8,C 7) 71.32 -0.005778 1.63 72.95
307. D(C 10,C 9,C 8,H 52) -166.56 0.000520 1.04 -165.53
308. D(C 10,C 9,C 8,C 7) -43.54 -0.003391 1.06 -42.48
309. D(C 11,C 10,C 9,C 8) 178.98 -0.006945 -0.52 178.46
310. D(C 11,C 10,C 9,H 54) 63.42 -0.000754 -1.00 62.42
311. D(C 35,C 10,C 9,H 55) 129.46 -0.003294 -2.21 127.25
312. D(C 35,C 10,C 9,C 8) 2.66 -0.007493 -1.80 0.86
313. D(C 11,C 10,C 9,H 55) -54.21 -0.002746 -0.93 -55.14
314. D(C 35,C 10,C 9,H 54) -112.90 -0.001302 -2.28 -115.19
315. D(C 37,C 11,C 10,C 35) -5.30 -0.000543 -1.45 -6.75
316. D(C 37,C 11,C 10,C 9) 178.47 -0.000780 -2.80 175.67
317. D(C 12,C 11,C 10,C 35) -168.52 0.002237 -0.90 -169.41
318. D(C 12,C 11,C 10,C 9) 15.25 0.001999 -2.25 13.01
319. D(H 57,C 12,C 11,C 37) 143.12 -0.000114 -0.27 142.85
320. D(H 57,C 12,C 11,C 10) -53.96 -0.003703 -0.86 -54.82
321. D(H 56,C 12,C 11,C 37) -100.75 0.001595 -0.32 -101.07
322. D(H 56,C 12,C 11,C 10) 62.17 -0.001993 -0.91 61.26
323. D(C 13,C 12,C 11,C 37) 19.98 0.000703 -0.17 19.82
324. D(C 13,C 12,C 11,C 10) -177.10 -0.002885 -0.76 -177.85
325. D(H 59,C 13,C 12,H 56) -25.04 -0.000598 -0.63 -25.66
326. D(H 58,C 13,C 12,H 57) -24.58 -0.000905 -0.66 -25.24
327. D(H 58,C 13,C 12,H 56) -141.09 -0.000732 -0.64 -141.73
328. D(H 58,C 13,C 12,C 11) 99.85 0.000142 -0.79 99.07
329. D(H 59,C 13,C 12,C 11) -144.09 0.000277 -0.77 -144.87
330. D(C 14,C 13,C 12,H 57) -145.24 -0.000419 -0.55 -145.80
331. D(C 14,C 13,C 12,H 56) 98.25 -0.000246 -0.53 97.72
332. D(H 59,C 13,C 12,H 57) 91.47 -0.000771 -0.65 90.82
333. D(C 14,C 13,C 12,C 11) -20.81 0.000629 -0.68 -21.49
334. D(C 38,C 14,C 13,H 58) -110.57 -0.001740 1.23 -109.34
335. D(C 38,C 14,C 13,H 59) 134.79 -0.001800 1.20 135.99
336. D(C 15,C 14,C 13,H 58) 66.75 -0.001293 1.12 67.87
337. D(C 15,C 14,C 13,H 59) -47.89 -0.001353 1.09 -46.80
338. D(C 38,C 14,C 13,C 12) 11.98 -0.001744 1.12 13.10
339. D(C 15,C 14,C 13,C 12) -170.70 -0.001297 1.01 -169.69
340. D(H 60,C 15,C 14,C 38) 179.11 0.000152 0.12 179.22
341. D(H 60,C 15,C 14,C 13) 1.71 -0.000219 0.23 1.94
342. D(C 16,C 15,C 14,C 38) -1.78 0.000047 0.13 -1.64
343. D(C 16,C 15,C 14,C 13) -179.17 -0.000323 0.24 -178.93
344. D(H 61,C 16,C 15,C 14) -178.97 -0.000174 -0.04 -179.01
345. D(C 17,C 16,C 15,H 60) -178.21 -0.000009 0.06 -178.15
346. D(C 17,C 16,C 15,C 14) 2.68 0.000097 0.04 2.73
347. D(H 61,C 16,C 15,H 60) 0.14 -0.000280 -0.02 0.12
348. D(C 39,C 17,C 16,H 61) -178.54 0.000052 -0.11 -178.64
349. D(C 39,C 17,C 16,C 15) -0.18 -0.000206 -0.19 -0.36
350. D(C 18,C 17,C 16,H 61) 2.23 0.000029 -0.02 2.21
351. D(C 18,C 17,C 16,C 15) -179.41 -0.000229 -0.10 -179.51
352. D(H 63,C 18,C 17,C 39) 133.40 -0.000275 0.87 134.27
353. D(H 62,C 18,C 17,C 39) -112.56 -0.000282 0.89 -111.67
354. D(H 62,C 18,C 17,C 16) 66.64 -0.000266 0.80 67.44
355. D(H 63,C 18,C 17,C 16) -47.40 -0.000258 0.78 -46.61
356. D(C 19,C 18,C 17,C 39) 10.81 0.000225 0.98 11.79
357. D(C 19,C 18,C 17,C 16) -169.99 0.000241 0.89 -169.10
358. D(H 65,C 19,C 18,H 63) 110.71 0.000147 -2.24 108.47
359. D(H 65,C 19,C 18,C 17) -127.59 -0.000266 -2.32 -129.91
360. D(H 64,C 19,C 18,H 63) -5.37 0.000247 -2.23 -7.60
361. D(H 64,C 19,C 18,H 62) -121.54 0.000227 -2.24 -123.78
362. D(H 64,C 19,C 18,C 17) 116.34 -0.000166 -2.32 114.02
363. D(C 20,C 19,C 18,H 63) -126.96 0.000679 -2.11 -129.07
364. D(H 65,C 19,C 18,H 62) -5.47 0.000127 -2.25 -7.72
365. D(C 20,C 19,C 18,H 62) 116.86 0.000659 -2.12 114.75
366. D(C 20,C 19,C 18,C 17) -5.26 0.000266 -2.19 -7.45
367. D(C 40,C 20,C 19,H 65) 121.45 0.000285 2.36 123.81
368. D(C 40,C 20,C 19,H 64) -124.57 0.000177 2.36 -122.20
369. D(C 40,C 20,C 19,C 18) -1.97 -0.000344 2.27 0.30
370. D(C 21,C 20,C 19,H 65) -58.52 0.000104 1.95 -56.57
371. D(C 21,C 20,C 19,H 64) 55.46 -0.000004 1.95 57.42
372. D(C 21,C 20,C 19,C 18) 178.06 -0.000526 1.86 179.92
373. D(C 22,C 21,C 20,C 19) 175.94 -0.000825 0.51 176.46
374. D(H 66,C 21,C 20,C 40) 177.52 -0.000655 -0.01 177.51
375. D(H 66,C 21,C 20,C 19) -2.51 -0.000481 0.39 -2.13
376. D(C 22,C 21,C 20,C 40) -4.03 -0.000999 0.12 -3.91
377. D(C 42,C 22,C 21,H 66) -178.14 0.000407 0.36 -177.78
378. D(C 42,C 22,C 21,C 20) 3.38 0.000748 0.24 3.62
379. D(C 23,C 22,C 21,H 66) 5.19 0.000952 0.36 5.55
380. D(C 23,C 22,C 21,C 20) -173.29 0.001293 0.23 -173.06
381. D(H 67,C 23,C 22,C 42) 179.82 0.000540 0.12 179.94
382. D(H 67,C 23,C 22,C 21) -3.58 -0.000166 0.13 -3.46
383. D(C 24,C 23,C 22,C 42) -5.06 -0.000869 0.04 -5.02
384. D(C 24,C 23,C 22,C 21) 171.54 -0.001574 0.04 171.58
385. D(C 29,C 24,C 23,H 67) -178.21 -0.000524 0.10 -178.11
386. D(C 29,C 24,C 23,C 22) 6.69 0.000907 0.17 6.87
387. D(C 25,C 24,C 23,H 67) 6.90 0.000662 0.08 6.98
388. D(C 25,C 24,C 23,C 22) -168.20 0.002093 0.15 -168.04
389. D(H 68,C 25,C 24,C 29) 174.80 -0.000681 -0.06 174.74
390. D(H 68,C 25,C 24,C 23) -10.31 -0.001947 -0.04 -10.35
391. D(C 26,C 25,C 24,C 29) -8.93 -0.001870 0.12 -8.81
392. D(C 26,C 25,C 24,C 23) 165.97 -0.003136 0.14 166.11
393. D(H 69,C 26,C 25,H 68) 3.26 0.000509 0.19 3.46
394. D(H 69,C 26,C 25,C 24) -172.92 0.001715 0.01 -172.91
395. D(C 27,C 26,C 25,H 68) -177.85 -0.000195 0.27 -177.57
396. D(C 27,C 26,C 25,C 24) 5.97 0.001011 0.09 6.05
397. D(C 28,C 27,C 26,H 69) -177.12 -0.000202 -0.11 -177.23
398. D(C 28,C 27,C 26,C 25) 3.98 0.000525 -0.19 3.79
399. D(C 0,C 27,C 26,H 69) 6.93 0.001254 -0.73 6.21
400. D(C 0,C 27,C 26,C 25) -171.96 0.001981 -0.81 -172.77
401. D(C 28,C 27,C 0,H 43) 165.16 0.000591 -0.12 165.04
402. D(C 28,C 27,C 0,C 1) -19.28 -0.002253 0.16 -19.13
403. D(C 26,C 27,C 0,H 43) -18.86 -0.000717 0.49 -18.37
404. D(C 26,C 27,C 0,C 1) 156.70 -0.003561 0.77 157.47
405. D(C 33,C 28,C 27,C 26) 176.24 0.001088 -0.27 175.96
406. D(C 33,C 28,C 27,C 0) -7.66 0.000055 0.31 -7.35
407. D(C 29,C 28,C 27,C 26) -11.13 -0.002177 0.09 -11.04
408. D(C 29,C 28,C 27,C 0) 164.97 -0.003210 0.67 165.64
409. D(C 30,C 29,C 28,C 33) 8.80 0.000477 0.51 9.32
410. D(C 30,C 29,C 28,C 27) -163.43 0.003537 0.12 -163.31
411. D(C 24,C 29,C 28,C 33) -179.72 -0.001582 0.52 -179.21
412. D(C 24,C 29,C 28,C 27) 8.05 0.001478 0.12 8.17
413. D(C 30,C 29,C 24,C 25) 173.38 -0.001933 -0.21 173.17
414. D(C 30,C 29,C 24,C 23) -1.57 -0.000570 -0.23 -1.80
415. D(C 28,C 29,C 24,C 25) 1.87 0.000490 -0.22 1.66
416. D(C 28,C 29,C 24,C 23) -173.08 0.001853 -0.24 -173.32
417. D(C 42,C 30,C 29,C 28) 166.17 -0.002500 0.09 166.26
418. D(C 42,C 30,C 29,C 24) -5.12 -0.000080 0.09 -5.04
419. D(C 31,C 30,C 29,C 28) -5.43 -0.002117 0.37 -5.06
420. D(C 31,C 30,C 29,C 24) -176.72 0.000303 0.36 -176.36
421. D(C 34,C 31,C 30,C 42) -3.57 -0.000338 -0.02 -3.60
422. D(C 34,C 31,C 30,C 29) 167.91 -0.000844 -0.29 167.61
423. D(C 32,C 31,C 30,C 42) -173.15 0.000406 0.04 -173.11
424. D(C 32,C 31,C 30,C 29) -1.67 -0.000100 -0.23 -1.90
425. D(C 33,C 32,C 31,C 34) -163.82 0.004897 -0.70 -164.52
426. D(C 33,C 32,C 31,C 30) 5.38 0.003477 -0.77 4.61
427. D(C 5,C 32,C 31,C 34) -16.09 -0.002626 0.22 -15.88
428. D(C 5,C 32,C 31,C 30) 153.11 -0.004047 0.14 153.25
429. D(C 33,C 32,C 5,C 6) -165.60 -0.000240 -0.08 -165.68
430. D(C 33,C 32,C 5,C 4) 36.75 0.003698 -1.52 35.23
431. D(C 31,C 32,C 5,C 6) 44.65 0.005286 -0.84 43.81
432. D(C 31,C 32,C 5,C 4) -113.01 0.009225 -2.28 -115.28
433. D(H 70,C 33,C 32,C 5) 91.78 0.006386 0.63 92.41
434. D(C 28,C 33,C 32,C 31) -2.15 -0.004585 1.51 -0.65
435. D(C 28,C 33,C 32,C 5) -148.14 0.008444 0.57 -147.57
436. D(C 2,C 33,C 32,C 5) -30.56 0.003260 0.52 -30.04
437. D(H 70,C 33,C 28,C 29) 115.43 0.002021 -1.35 114.08
438. D(H 70,C 33,C 28,C 27) -72.04 -0.000935 -0.98 -73.02
439. D(C 32,C 33,C 28,C 29) -4.96 0.001938 -1.36 -6.32
440. D(C 32,C 33,C 28,C 27) 167.57 -0.001018 -0.99 166.57
441. D(C 2,C 33,C 28,C 29) -124.94 0.007226 -1.02 -125.96
442. D(C 2,C 33,C 28,C 27) 47.59 0.004270 -0.65 46.94
443. D(H 70,C 33,C 2,H 45) 170.37 -0.000277 0.70 171.07
444. D(H 70,C 33,C 2,C 3) -74.54 -0.005146 0.55 -73.99
445. D(H 70,C 33,C 2,C 1) 55.23 -0.000513 0.61 55.85
446. D(C 32,C 33,C 2,H 45) -68.94 -0.000438 0.66 -68.27
447. D(C 32,C 33,C 2,C 3) 46.16 -0.005306 0.51 46.67
448. D(C 2,C 33,C 32,C 31) 115.43 -0.009770 1.45 116.88
449. D(C 32,C 33,C 2,C 1) 175.93 -0.000673 0.57 176.50
450. D(C 28,C 33,C 2,H 45) 52.93 -0.004187 0.59 53.52
451. D(C 28,C 33,C 2,C 3) 168.02 -0.009056 0.43 168.46
452. D(H 70,C 33,C 32,C 31) -122.23 -0.006644 1.56 -120.67
453. D(C 28,C 33,C 2,C 1) -62.20 -0.004422 0.50 -61.71
454. D(C 36,C 34,C 31,C 32) 178.23 -0.001713 -0.00 178.23
455. D(C 36,C 34,C 31,C 30) 8.89 0.000434 0.05 8.94
456. D(C 35,C 34,C 31,C 32) -5.82 -0.000422 0.71 -5.11
457. D(C 35,C 34,C 31,C 30) -175.16 0.001725 0.76 -174.40
458. D(C 10,C 35,C 34,C 31) -164.15 0.000688 -1.17 -165.32
459. D(C 6,C 35,C 34,C 36) 173.21 0.000137 0.03 173.24
460. D(C 6,C 35,C 34,C 31) -2.89 -0.001125 -0.65 -3.55
461. D(C 34,C 35,C 10,C 11) -8.53 -0.002976 1.46 -7.08
462. D(C 34,C 35,C 10,C 9) 168.00 -0.001957 2.69 170.69
463. D(C 6,C 35,C 10,C 11) -167.23 0.005410 0.84 -166.40
464. D(C 6,C 35,C 10,C 9) 9.30 0.006429 2.07 11.37
465. D(C 34,C 35,C 6,C 7) -139.22 0.007049 -2.03 -141.25
466. D(C 34,C 35,C 6,C 5) 33.39 0.005809 -0.02 33.37
467. D(C 10,C 35,C 6,C 7) 21.58 0.003945 -1.45 20.13
468. D(C 10,C 35,C 34,C 36) 11.95 0.001950 -0.48 11.47
469. D(C 10,C 35,C 6,C 5) -165.82 0.002706 0.56 -165.26
470. D(C 41,C 36,C 34,C 35) 173.81 -0.001684 -0.74 173.07
471. D(C 41,C 36,C 34,C 31) -10.07 -0.000000 -0.06 -10.13
472. D(C 37,C 36,C 34,C 35) -1.81 0.001192 -0.44 -2.25
473. D(C 37,C 36,C 34,C 31) 174.31 0.002876 0.24 174.55
474. D(C 38,C 37,C 36,C 34) 174.69 -0.002740 -0.31 174.38
475. D(C 11,C 37,C 36,C 41) 172.80 -0.001028 0.73 173.52
476. D(C 11,C 37,C 36,C 34) -11.61 -0.003870 0.42 -11.19
477. D(C 38,C 37,C 11,C 12) -8.67 -0.001135 0.68 -7.99
478. D(C 38,C 37,C 11,C 10) -171.32 0.000326 1.30 -170.02
479. D(C 36,C 37,C 11,C 12) 177.81 0.000251 -0.07 177.74
480. D(C 38,C 37,C 36,C 41) -0.90 0.000103 -0.00 -0.90
481. D(C 36,C 37,C 11,C 10) 15.15 0.001712 0.55 15.70
482. D(C 39,C 38,C 37,C 36) -4.12 -0.000009 0.07 -4.05
483. D(C 39,C 38,C 37,C 11) -177.72 0.001428 -0.67 -178.39
484. D(C 14,C 38,C 37,C 36) 171.97 -0.000864 0.45 172.42
485. D(C 14,C 38,C 37,C 11) -1.63 0.000573 -0.29 -1.92
486. D(C 39,C 38,C 14,C 15) -1.57 -0.000285 -0.17 -1.74
487. D(C 39,C 38,C 14,C 13) 175.69 0.000136 -0.28 175.41
488. D(C 37,C 38,C 14,C 15) -177.70 0.000567 -0.55 -178.25
489. D(C 37,C 38,C 14,C 13) -0.44 0.000989 -0.66 -1.10
490. D(C 40,C 39,C 38,C 14) -171.33 0.000768 -0.32 -171.65
491. D(C 17,C 39,C 38,C 37) -179.84 -0.000627 0.41 -179.43
492. D(C 17,C 39,C 38,C 14) 4.04 0.000251 0.02 4.06
493. D(C 40,C 39,C 17,C 18) -8.61 -0.000461 0.40 -8.22
494. D(C 40,C 39,C 17,C 16) 172.21 -0.000455 0.49 172.69
495. D(C 38,C 39,C 17,C 18) 176.00 -0.000068 0.06 176.07
496. D(C 40,C 39,C 38,C 37) 4.80 -0.000110 0.07 4.86
497. D(C 38,C 39,C 17,C 16) -3.17 -0.000062 0.15 -3.02
498. D(C 41,C 40,C 20,C 21) 0.95 -0.000002 -0.37 0.58
499. D(C 41,C 40,C 20,C 19) -179.02 -0.000187 -0.79 -179.81
500. D(C 39,C 40,C 20,C 21) -175.41 0.000078 -0.52 -175.93
501. D(C 39,C 40,C 20,C 19) 4.62 -0.000106 -0.94 3.68
502. D(C 41,C 40,C 39,C 38) -0.38 0.000199 -0.28 -0.65
503. D(C 41,C 40,C 39,C 17) -175.74 0.000636 -0.61 -176.36
504. D(C 20,C 40,C 39,C 38) 175.98 0.000025 -0.13 175.85
505. D(C 20,C 40,C 39,C 17) 0.61 0.000461 -0.46 0.15
506. D(C 42,C 41,C 40,C 39) 179.04 0.000685 0.43 179.46
507. D(C 42,C 41,C 40,C 20) 2.67 0.000937 0.28 2.94
508. D(C 36,C 41,C 40,C 39) -4.70 -0.000303 0.35 -4.35
509. D(C 36,C 41,C 40,C 20) 178.93 -0.000051 0.20 179.13
510. D(C 42,C 41,C 36,C 37) -178.36 -0.001390 -0.28 -178.65
511. D(C 42,C 41,C 36,C 34) 6.01 0.001167 0.02 6.03
512. D(C 40,C 41,C 36,C 37) 5.32 -0.000173 -0.21 5.12
513. D(C 40,C 41,C 36,C 34) -170.31 0.002384 0.09 -170.21
514. D(C 30,C 42,C 41,C 36) -0.83 -0.000783 0.01 -0.83
515. D(C 22,C 42,C 41,C 40) -3.24 -0.001095 0.08 -3.16
516. D(C 22,C 42,C 41,C 36) -179.56 -0.000000 0.15 -179.41
517. D(C 41,C 42,C 30,C 31) -0.24 0.000945 -0.00 -0.24
518. D(C 41,C 42,C 30,C 29) -171.97 0.000685 0.27 -171.70
519. D(C 22,C 42,C 30,C 31) 178.48 0.000199 -0.15 178.33
520. D(C 22,C 42,C 30,C 29) 6.75 -0.000061 0.12 6.87
521. D(C 41,C 42,C 22,C 23) 176.93 -0.000601 -0.32 176.61
522. D(C 41,C 42,C 22,C 21) 0.30 0.000312 -0.33 -0.03
523. D(C 30,C 42,C 22,C 23) -1.83 0.000086 -0.18 -2.01
524. D(C 30,C 42,C 41,C 40) 175.49 -0.001878 -0.07 175.42
525. D(C 30,C 42,C 22,C 21) -178.46 0.000999 -0.19 -178.65
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 32 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.930651 -2.301623 4.553285
C 5.856429 -1.479004 3.513904
C 7.121913 -0.912999 2.949037
C 6.979699 -0.182200 1.625622
C 8.266739 0.581200 1.345730
C 9.312469 -0.513949 1.308681
C 10.520653 -0.307484 0.511017
C 10.590034 -0.553807 -0.947049
C 11.200083 0.775782 -1.401387
C 12.642449 0.956341 -0.907601
C 12.830867 0.529490 0.514838
C 14.064365 0.560855 1.208956
C 15.199550 1.329301 0.578581
C 16.528738 1.298684 1.330755
C 16.438056 0.965135 2.788556
C 17.577946 1.137178 3.560415
C 17.567937 0.828279 4.901787
C 16.437543 0.287184 5.494823
C 16.516949 -0.006523 6.964975
C 15.370370 -0.833418 7.547308
C 14.218171 -1.104998 6.621519
C 13.186532 -1.843166 7.124690
C 12.021967 -2.102421 6.383852
C 10.942683 -2.734215 6.988862
C 9.727982 -2.842280 6.328801
C 8.567130 -3.251395 7.018874
C 7.339259 -3.090091 6.457727
C 7.216110 -2.632608 5.135978
C 8.369272 -2.419415 4.372277
C 9.627019 -2.432639 4.964869
C 10.762867 -1.876100 4.289636
C 10.665198 -1.395790 2.968585
C 9.440484 -1.499121 2.282424
C 8.168275 -2.017816 2.930570
C 11.781658 -0.592120 2.438364
C 11.710597 0.028180 1.158194
C 12.975507 -0.466354 3.141219
C 14.091960 0.223784 2.554204
C 15.280612 0.443279 3.364728
C 15.296172 0.061255 4.722731
C 14.168285 -0.646830 5.291815
C 13.050617 -0.941987 4.493815
C 11.945530 -1.644730 5.037237
H 5.042808 -2.688823 5.033097
H 4.918590 -1.196627 3.061963
H 7.554277 -0.193938 3.670446
H 6.096227 0.455930 1.675160
H 6.847746 -0.888210 0.798739
H 8.427259 1.411807 2.039934
H 8.282442 0.930953 0.308801
H 9.581918 -0.643673 -1.353469
H 11.183852 -1.414111 -1.275315
H 11.191760 0.855594 -2.489408
H 10.570958 1.579433 -1.004573
H 13.265355 0.275462 -1.503979
H 12.980958 1.970405 -1.111026
H 14.855091 2.367024 0.508342
H 15.380530 0.973245 -0.435326
H 17.196769 0.553089 0.881705
H 17.019732 2.266738 1.208413
H 18.472966 1.530564 3.100682
H 18.455133 0.980049 5.500148
H 16.588452 0.952000 7.488482
H 17.462374 -0.526348 7.146398
H 15.755827 -1.801598 7.880985
H 14.973558 -0.339791 8.439218
H 13.246617 -2.227447 8.133269
H 11.030961 -3.071221 8.010809
H 8.672188 -3.639721 8.021526
H 6.447602 -3.297915 7.033081
H 7.819415 -2.903224 2.372093
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.207306 -4.349437 8.604462
1 C 6.0000 0 12.011 11.067047 -2.794912 6.640317
2 C 6.0000 0 12.011 13.458466 -1.725317 5.572872
3 C 6.0000 0 12.011 13.189720 -0.344307 3.071981
4 C 6.0000 0 12.011 15.621873 1.098308 2.543062
5 C 6.0000 0 12.011 17.598016 -0.971223 2.473048
6 C 6.0000 0 12.011 19.881153 -0.581061 0.965682
7 C 6.0000 0 12.011 20.012265 -1.046543 -1.789663
8 C 6.0000 0 12.011 21.165090 1.466016 -2.648237
9 C 6.0000 0 12.011 23.890767 1.807222 -1.715116
10 C 6.0000 0 12.011 24.246826 1.000591 0.972904
11 C 6.0000 0 12.011 26.577798 1.059862 2.284596
12 C 6.0000 0 12.011 28.722988 2.512014 1.093359
13 C 6.0000 0 12.011 31.234788 2.454158 2.514763
14 C 6.0000 0 12.011 31.063424 1.823841 5.269606
15 C 6.0000 0 12.011 33.217504 2.148955 6.728209
16 C 6.0000 0 12.011 33.198590 1.565220 9.263035
17 C 6.0000 0 12.011 31.062454 0.542700 10.383711
18 C 6.0000 0 12.011 31.212510 -0.012328 13.161896
19 C 6.0000 0 12.011 29.045790 -1.574931 14.262345
20 C 6.0000 0 12.011 26.868449 -2.088144 12.512858
21 C 6.0000 0 12.011 24.918933 -3.483079 13.463712
22 C 6.0000 0 12.011 22.718226 -3.973000 12.063733
23 C 6.0000 0 12.011 20.678674 -5.166918 13.207035
24 C 6.0000 0 12.011 18.383222 -5.371130 11.959701
25 C 6.0000 0 12.011 16.189530 -6.144247 13.263749
26 C 6.0000 0 12.011 13.869190 -5.839425 12.203336
27 C 6.0000 0 12.011 13.636471 -4.974908 9.705591
28 C 6.0000 0 12.011 15.815631 -4.572032 8.262405
29 C 6.0000 0 12.011 18.192429 -4.597021 9.382243
30 C 6.0000 0 12.011 20.338871 -3.545316 8.106238
31 C 6.0000 0 12.011 20.154304 -2.637661 5.609813
32 C 6.0000 0 12.011 17.839929 -2.832929 4.313157
33 C 6.0000 0 12.011 15.435802 -3.813119 5.537976
34 C 6.0000 0 12.011 22.264107 -1.118945 4.607840
35 C 6.0000 0 12.011 22.129820 0.053253 2.188670
36 C 6.0000 0 12.011 24.520154 -0.881281 5.936043
37 C 6.0000 0 12.011 26.629944 0.422891 4.826745
38 C 6.0000 0 12.011 28.876171 0.837676 6.358414
39 C 6.0000 0 12.011 28.905575 0.115755 8.924667
40 C 6.0000 0 12.011 26.774178 -1.222331 10.000081
41 C 6.0000 0 12.011 24.662093 -1.780098 8.492079
42 C 6.0000 0 12.011 22.573781 -3.108090 9.518998
43 H 1.0000 0 1.008 9.529526 -5.081140 9.511174
44 H 1.0000 0 1.008 9.294789 -2.261297 5.786272
45 H 1.0000 0 1.008 14.275514 -0.366490 6.936138
46 H 1.0000 0 1.008 11.520200 0.861583 3.165595
47 H 1.0000 0 1.008 12.940364 -1.678473 1.509397
48 H 1.0000 0 1.008 15.925211 2.667928 3.854916
49 H 1.0000 0 1.008 15.651546 1.759246 0.583549
50 H 1.0000 0 1.008 18.107201 -1.216365 -2.557685
51 H 1.0000 0 1.008 21.134417 -2.672282 -2.409996
52 H 1.0000 0 1.008 21.149361 1.616839 -4.704299
53 H 1.0000 0 1.008 19.976216 2.984696 -1.898368
54 H 1.0000 0 1.008 25.067888 0.520548 -2.842109
55 H 1.0000 0 1.008 24.530455 3.723526 -2.099536
56 H 1.0000 0 1.008 28.072054 4.473028 0.960627
57 H 1.0000 0 1.008 29.064989 1.839167 -0.822646
58 H 1.0000 0 1.008 32.497184 1.045186 1.666181
59 H 1.0000 0 1.008 32.162631 4.283515 2.283569
60 H 1.0000 0 1.008 34.908847 2.892346 5.859440
61 H 1.0000 0 1.008 34.875147 1.852024 10.393773
62 H 1.0000 0 1.008 31.347631 1.799019 14.151181
63 H 1.0000 0 1.008 32.999104 -0.994654 13.504735
64 H 1.0000 0 1.008 29.774198 -3.404526 14.892903
65 H 1.0000 0 1.008 28.295924 -0.642112 15.947811
66 H 1.0000 0 1.008 25.032479 -4.209264 15.369651
67 H 1.0000 0 1.008 20.845495 -5.803767 15.138236
68 H 1.0000 0 1.008 16.388060 -6.878077 15.158488
69 H 1.0000 0 1.008 12.184202 -6.232155 13.290597
70 H 1.0000 0 1.008 14.776553 -5.486299 4.482607
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:35.731
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.71537979202146
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3656699 -0.108366E+03 0.111E-01 0.76 0.0 T
2 -108.3656692 0.718563E-06 0.662E-02 0.76 1.0 T
3 -108.3653773 0.291904E-03 0.522E-02 0.76 1.0 T
4 -108.3656654 -0.288177E-03 0.118E-02 0.76 1.0 T
5 -108.3656754 -0.998713E-05 0.283E-03 0.76 4.2 T
6 -108.3656760 -0.579209E-06 0.883E-04 0.76 13.4 T
7 -108.3656760 -0.249386E-08 0.532E-04 0.76 22.3 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6526389 -17.7592
... ... ... ...
94 2.0000 -0.3818603 -10.3909
95 2.0000 -0.3793512 -10.3227
96 2.0000 -0.3734343 -10.1617
97 2.0000 -0.3658756 -9.9560
98 2.0000 -0.3615016 -9.8370
99 2.0000 -0.3410149 -9.2795
100 2.0000 -0.3164353 -8.6106 (HOMO)
101 0.0000 -0.2885551 -7.8520 (LUMO)
102 -0.2580313 -7.0214
103 -0.2428173 -6.6074
104 -0.2307093 -6.2779
105 -0.2272580 -6.1840
... ... ...
200 0.7599653 20.6797
-------------------------------------------------------------
HL-Gap 0.0278802 Eh 0.7587 eV
Fermi-level -0.3024952 Eh -8.2313 eV
SCC (total) 0 d, 0 h, 0 min, 0.140 sec
SCC setup ... 0 min, 0.001 sec ( 0.445%)
Dispersion ... 0 min, 0.002 sec ( 1.117%)
classical contributions ... 0 min, 0.000 sec ( 0.244%)
integral evaluation ... 0 min, 0.020 sec ( 14.605%)
iterations ... 0 min, 0.044 sec ( 31.270%)
molecular gradient ... 0 min, 0.072 sec ( 51.678%)
printout ... 0 min, 0.001 sec ( 0.632%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.447787945963 Eh ::
:: gradient norm 0.145757175553 Eh/a0 ::
:: HOMO-LUMO gap 0.758659361016 eV ::
::.................................................::
:: SCC energy -108.365676016955 Eh ::
:: -> isotropic ES 0.006013217760 Eh ::
:: -> anisotropic ES 0.012154017480 Eh ::
:: -> anisotropic XC 0.047912450658 Eh ::
:: -> dispersion -0.113533829076 Eh ::
:: repulsion energy 1.917698448292 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.447787945963 Eh |
| GRADIENT NORM 0.145757175553 Eh/α |
| HOMO-LUMO GAP 0.758659361016 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:35.903
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.172 sec
* cpu-time: 0 d, 0 h, 0 min, 0.171 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.141 sec
* cpu-time: 0 d, 0 h, 0 min, 0.140 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.447787945960
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.447787946 Eh
Current gradient norm .... 0.145757176 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 .... 0.021677543
Lowest eigenvalues of augmented Hessian:
-1.198649531 -0.024670819 0.000082006 0.008011992 0.009434481
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 4.964194079
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0490192191 RMS(Int)= 0.4735064708
Iter 1: RMS(Cart)= 0.0008877968 RMS(Int)= 0.0003421503
Iter 2: RMS(Cart)= 0.0000345895 RMS(Int)= 0.0000147617
Iter 3: RMS(Cart)= 0.0000016788 RMS(Int)= 0.0000008029
Iter 4: RMS(Cart)= 0.0000000826 RMS(Int)= 0.0000000441
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0061712037 0.0000050000 NO
RMS gradient 0.0048000942 0.0001000000 NO
MAX gradient 0.0350950567 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0760071302 0.0040000000 NO
........................................................
Max(Bonds) 0.0065 Max(Angles) 0.56
Max(Dihed) 4.35 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) 1.3276 -0.004759 0.0002 1.3278
2. B(C 2,C 1) 1.4970 -0.000491 -0.0000 1.4969
3. B(C 3,C 2) 1.5185 -0.004750 0.0004 1.5189
4. B(C 4,C 3) 1.5224 -0.000575 0.0003 1.5227
5. B(C 5,C 4) 1.5147 0.002554 0.0011 1.5158
6. B(C 6,C 5) 1.4624 0.012425 -0.0065 1.4559
7. B(C 7,C 6) 1.4804 -0.011497 0.0018 1.4821
8. B(C 8,C 7) 1.5318 -0.005764 0.0004 1.5322
9. B(C 9,C 8) 1.5352 0.002340 0.0011 1.5363
10. B(C 10,C 9) 1.4970 -0.006967 0.0001 1.4971
11. B(C 11,C 10) 1.4157 0.028385 -0.0017 1.4141
12. B(C 12,C 11) 1.5088 0.004059 -0.0003 1.5085
13. B(C 13,C 12) 1.5276 -0.000328 -0.0002 1.5274
14. B(C 14,C 13) 1.4982 -0.001956 -0.0000 1.4982
15. B(C 15,C 14) 1.3873 0.004971 -0.0003 1.3871
16. B(C 16,C 15) 1.3765 -0.008013 0.0004 1.3769
17. B(C 17,C 16) 1.3865 0.003595 -0.0001 1.3863
18. B(C 18,C 17) 1.5013 -0.001174 -0.0000 1.5013
19. B(C 19,C 18) 1.5289 -0.001576 -0.0002 1.5287
20. B(C 20,C 19) 1.5028 -0.001224 0.0002 1.5030
21. B(C 21,C 20) 1.3647 -0.001915 -0.0002 1.3645
22. B(C 22,C 21) 1.4044 -0.008838 0.0007 1.4050
23. B(C 23,C 22) 1.3893 -0.000185 -0.0002 1.3891
24. B(C 24,C 23) 1.3867 -0.007646 0.0003 1.3870
25. B(C 25,C 24) 1.4111 -0.002230 0.0003 1.4114
26. B(C 26,C 25) 1.3596 -0.003561 -0.0000 1.3596
27. B(C 27,C 26) 1.4041 -0.001174 0.0004 1.4045
28. B(C 27,C 0) 1.4497 -0.002844 0.0002 1.4498
29. B(C 28,C 27) 1.3995 0.002204 -0.0009 1.3986
30. B(C 29,C 28) 1.3904 -0.010394 0.0014 1.3918
31. B(C 29,C 24) 1.4277 0.000141 -0.0001 1.4275
32. B(C 30,C 29) 1.4338 0.005319 -0.0008 1.4330
33. B(C 31,C 30) 1.4090 -0.008571 0.0017 1.4107
34. B(C 32,C 31) 1.4076 -0.018126 -0.0006 1.4071
35. B(C 32,C 5) 1.3911 -0.005918 -0.0003 1.3908
36. B(C 33,C 32) 1.5191 0.000549 -0.0007 1.5184
37. B(C 33,C 28) 1.5100 -0.003775 0.0003 1.5103
38. B(C 33,C 2) 1.5218 -0.006309 -0.0001 1.5217
39. B(C 34,C 31) 1.4743 0.035095 -0.0016 1.4726
40. B(C 35,C 34) 1.4243 -0.008721 -0.0006 1.4237
41. B(C 35,C 10) 1.3857 -0.018519 0.0004 1.3862
42. B(C 35,C 6) 1.3955 0.000558 -0.0009 1.3946
43. B(C 36,C 34) 1.3911 -0.009592 0.0009 1.3920
44. B(C 37,C 36) 1.4378 0.015614 -0.0013 1.4365
45. B(C 37,C 11) 1.3871 -0.020364 0.0013 1.3884
46. B(C 38,C 37) 1.4553 0.011686 -0.0009 1.4545
47. B(C 38,C 14) 1.3943 -0.006659 0.0003 1.3946
48. B(C 39,C 38) 1.4108 -0.005316 0.0001 1.4109
49. B(C 39,C 17) 1.3964 -0.004419 0.0002 1.3966
50. B(C 40,C 39) 1.4482 0.010089 -0.0003 1.4479
51. B(C 40,C 20) 1.4073 -0.005437 0.0006 1.4079
52. B(C 41,C 40) 1.4047 0.001501 -0.0005 1.4042
53. B(C 41,C 36) 1.4358 0.006475 -0.0003 1.4355
54. B(C 42,C 41) 1.4179 0.001957 0.0007 1.4186
55. B(C 42,C 30) 1.4181 0.002597 -0.0006 1.4176
56. B(C 42,C 22) 1.4243 0.000215 0.0001 1.4244
57. B(H 43,C 0) 1.0809 -0.000270 -0.0000 1.0809
58. B(H 44,C 1) 1.0787 -0.000571 0.0000 1.0787
59. B(H 45,C 2) 1.1065 0.000578 0.0001 1.1066
60. B(H 46,C 3) 1.0910 -0.002236 0.0001 1.0911
61. B(H 47,C 3) 1.0953 0.001294 -0.0001 1.0952
62. B(H 48,C 4) 1.0943 0.007133 -0.0009 1.0935
63. B(H 49,C 4) 1.0944 -0.002315 0.0004 1.0948
64. B(H 50,C 7) 1.0907 -0.002441 -0.0001 1.0906
65. B(H 51,C 7) 1.0957 0.005693 -0.0004 1.0953
66. B(H 52,C 8) 1.0910 -0.002791 0.0002 1.0912
67. B(H 53,C 8) 1.0950 0.001421 -0.0001 1.0949
68. B(H 54,C 9) 1.0988 -0.000643 -0.0001 1.0987
69. B(H 55,C 9) 1.0883 -0.001575 0.0003 1.0886
70. B(H 56,C 12) 1.0957 -0.000176 0.0000 1.0957
71. B(H 57,C 12) 1.0897 -0.001733 0.0003 1.0900
72. B(H 58,C 13) 1.0972 0.000432 0.0001 1.0973
73. B(H 59,C 13) 1.0923 -0.000509 -0.0000 1.0923
74. B(H 60,C 15) 1.0804 -0.000422 0.0000 1.0804
75. B(H 61,C 16) 1.0808 -0.000208 0.0000 1.0808
76. B(H 62,C 18) 1.0945 -0.000225 0.0001 1.0946
77. B(H 63,C 18) 1.0941 0.000105 -0.0000 1.0940
78. B(H 64,C 19) 1.0942 -0.000205 0.0002 1.0944
79. B(H 65,C 19) 1.0939 0.000243 -0.0002 1.0937
80. B(H 66,C 21) 1.0810 -0.000511 0.0000 1.0810
81. B(H 67,C 23) 1.0797 -0.000476 0.0000 1.0797
82. B(H 68,C 25) 1.0803 -0.000084 -0.0000 1.0803
83. B(H 69,C 26) 1.0813 -0.000052 -0.0000 1.0813
84. B(H 70,C 33) 1.1034 0.002137 -0.0001 1.1033
85. A(C 1,C 0,C 27) 120.38 0.000054 -0.01 120.37
86. A(C 27,C 0,H 43) 117.91 0.000171 -0.01 117.91
87. A(C 1,C 0,H 43) 121.57 -0.000405 0.04 121.61
88. A(C 0,C 1,C 2) 118.85 0.001162 0.01 118.86
89. A(C 0,C 1,H 44) 122.60 -0.000330 -0.01 122.59
90. A(C 2,C 1,H 44) 118.55 -0.000844 -0.01 118.54
91. A(C 33,C 2,H 45) 102.18 0.001399 -0.22 101.97
92. A(C 3,C 2,C 33) 113.78 -0.000244 0.11 113.89
93. A(C 1,C 2,H 45) 109.27 0.000646 0.09 109.36
94. A(C 1,C 2,C 33) 108.14 -0.002643 0.22 108.36
95. A(C 1,C 2,C 3) 115.57 0.005121 -0.17 115.40
96. A(C 3,C 2,H 45) 106.98 -0.004693 -0.04 106.94
97. A(C 2,C 3,C 4) 108.81 0.003692 0.05 108.86
98. A(C 4,C 3,H 46) 113.56 -0.003821 0.10 113.65
99. A(C 2,C 3,H 47) 111.04 -0.000812 0.16 111.21
100. A(C 4,C 3,H 47) 106.64 0.000618 -0.09 106.55
101. A(C 2,C 3,H 46) 108.53 -0.000748 -0.20 108.33
102. A(H 46,C 3,H 47) 108.29 0.001040 -0.01 108.27
103. A(C 3,C 4,H 48) 112.83 0.000313 0.23 113.06
104. A(C 3,C 4,H 49) 110.28 0.001250 -0.14 110.14
105. A(C 5,C 4,H 48) 117.58 0.013347 0.23 117.81
106. A(C 3,C 4,C 5) 103.04 -0.009355 0.05 103.09
107. A(H 48,C 4,H 49) 110.88 0.001400 -0.08 110.80
108. A(C 5,C 4,H 49) 101.42 -0.008328 -0.43 100.99
109. A(C 4,C 5,C 6) 118.79 -0.004874 -0.38 118.41
110. A(C 4,C 5,C 32) 123.95 -0.000457 0.56 124.51
111. A(C 6,C 5,C 32) 113.94 0.004326 0.36 114.30
112. A(C 7,C 6,C 35) 117.18 -0.001066 -0.09 117.09
113. A(C 5,C 6,C 35) 119.04 0.008836 0.22 119.26
114. A(C 5,C 6,C 7) 123.54 -0.007797 -0.13 123.41
115. A(C 6,C 7,H 51) 116.82 0.011608 -0.18 116.63
116. A(C 8,C 7,H 50) 109.21 0.001084 0.19 109.40
117. A(C 6,C 7,H 50) 109.72 -0.000919 0.04 109.76
118. A(C 6,C 7,C 8) 99.58 -0.014610 0.24 99.81
119. A(H 50,C 7,H 51) 108.94 -0.002297 0.01 108.95
120. A(C 8,C 7,H 51) 112.14 0.004166 -0.26 111.87
121. A(C 7,C 8,C 9) 112.39 0.006939 0.03 112.42
122. A(C 9,C 8,H 52) 108.62 -0.001201 -0.05 108.57
123. A(C 7,C 8,H 52) 110.87 -0.005868 0.03 110.90
124. A(C 9,C 8,H 53) 109.69 -0.001456 -0.02 109.67
125. A(H 52,C 8,H 53) 107.66 0.001444 -0.04 107.61
126. A(C 7,C 8,H 53) 107.50 -0.000031 0.05 107.55
127. A(C 8,C 9,H 55) 109.98 0.003720 -0.16 109.82
128. A(C 10,C 9,H 55) 113.84 0.000758 -0.30 113.54
129. A(C 8,C 9,C 10) 112.98 -0.002205 0.07 113.05
130. A(C 10,C 9,H 54) 105.53 0.001401 0.34 105.86
131. A(C 8,C 9,H 54) 106.57 -0.004657 0.20 106.77
132. A(H 54,C 9,H 55) 107.44 0.000550 -0.10 107.33
133. A(C 11,C 10,C 35) 119.00 -0.000967 -0.10 118.90
134. A(C 9,C 10,C 35) 116.27 -0.010783 0.02 116.28
135. A(C 9,C 10,C 11) 124.70 0.011784 0.11 124.80
136. A(C 10,C 11,C 37) 119.17 -0.005805 -0.08 119.10
137. A(C 12,C 11,C 37) 120.93 -0.001423 0.00 120.93
138. A(C 10,C 11,C 12) 117.51 0.006440 -0.10 117.42
139. A(H 56,C 12,H 57) 107.58 0.001256 -0.05 107.53
140. A(C 13,C 12,H 57) 107.88 -0.002171 -0.01 107.88
141. A(C 11,C 12,C 13) 116.02 0.001333 -0.06 115.96
142. A(C 11,C 12,H 57) 110.32 0.001375 -0.06 110.26
143. A(C 13,C 12,H 56) 108.91 -0.000822 0.09 109.00
144. A(C 11,C 12,H 56) 105.82 -0.000901 0.10 105.92
145. A(C 12,C 13,C 14) 115.53 -0.000675 -0.06 115.46
146. A(H 58,C 13,H 59) 106.42 -0.000103 0.02 106.44
147. A(C 12,C 13,H 59) 108.55 -0.000054 0.04 108.60
148. A(C 14,C 13,H 59) 109.48 0.000667 0.07 109.55
149. A(C 14,C 13,H 58) 106.49 -0.000304 -0.02 106.47
150. A(C 12,C 13,H 58) 109.99 0.000510 -0.04 109.95
151. A(C 13,C 14,C 15) 117.65 -0.000137 0.08 117.72
152. A(C 15,C 14,C 38) 119.91 0.001166 -0.01 119.90
153. A(C 13,C 14,C 38) 122.39 -0.001011 -0.08 122.31
154. A(C 14,C 15,C 16) 120.55 -0.001439 -0.00 120.55
155. A(C 16,C 15,H 60) 120.16 0.000716 -0.00 120.16
156. A(C 14,C 15,H 60) 119.28 0.000721 0.01 119.29
157. A(C 15,C 16,H 61) 120.13 0.000870 -0.01 120.12
158. A(C 17,C 16,H 61) 119.16 0.000228 0.00 119.16
159. A(C 15,C 16,C 17) 120.69 -0.001105 0.01 120.69
160. A(C 18,C 17,C 39) 123.57 0.001492 -0.06 123.51
161. A(C 16,C 17,C 39) 119.54 0.000756 0.00 119.54
162. A(C 16,C 17,C 18) 116.88 -0.002247 0.06 116.93
163. A(C 19,C 18,H 62) 109.91 0.000356 0.07 109.97
164. A(C 19,C 18,H 63) 109.14 -0.000296 -0.06 109.08
165. A(H 62,C 18,H 63) 106.28 0.000003 0.01 106.29
166. A(C 17,C 18,H 63) 107.52 -0.000146 0.01 107.53
167. A(C 17,C 18,H 62) 107.49 0.000062 0.04 107.52
168. A(C 17,C 18,C 19) 116.05 0.000015 -0.06 115.99
169. A(C 20,C 19,H 65) 107.80 0.000266 0.10 107.90
170. A(C 20,C 19,H 64) 107.34 -0.000085 -0.08 107.26
171. A(C 18,C 19,C 20) 115.98 -0.000248 -0.01 115.97
172. A(C 18,C 19,H 64) 109.30 -0.000207 -0.02 109.28
173. A(H 64,C 19,H 65) 106.17 -0.000199 0.01 106.17
174. A(C 18,C 19,H 65) 109.79 0.000463 0.01 109.79
175. A(C 19,C 20,C 21) 116.76 -0.004541 0.03 116.79
176. A(C 21,C 20,C 40) 119.85 0.002120 -0.03 119.82
177. A(C 19,C 20,C 40) 123.40 0.002420 -0.00 123.39
178. A(C 20,C 21,C 22) 122.16 0.000131 0.01 122.17
179. A(C 22,C 21,H 66) 118.21 -0.000002 -0.01 118.20
180. A(C 20,C 21,H 66) 119.62 -0.000136 0.00 119.63
181. A(C 21,C 22,C 23) 119.90 -0.005468 0.02 119.92
182. A(C 23,C 22,C 42) 121.08 0.004686 -0.04 121.03
183. A(C 21,C 22,C 42) 118.94 0.000745 0.03 118.97
184. A(C 22,C 23,C 24) 120.58 -0.001081 -0.00 120.57
185. A(C 24,C 23,H 67) 119.86 0.000648 -0.02 119.84
186. A(C 22,C 23,H 67) 119.38 0.000321 -0.00 119.38
187. A(C 23,C 24,C 29) 119.63 0.000121 0.00 119.63
188. A(C 23,C 24,C 25) 120.69 -0.001922 -0.02 120.68
189. A(C 25,C 24,C 29) 119.49 0.001701 0.02 119.50
190. A(C 24,C 25,C 26) 120.45 -0.001122 -0.01 120.43
191. A(C 26,C 25,H 68) 120.90 0.000373 0.02 120.92
192. A(C 24,C 25,H 68) 118.56 0.000684 -0.00 118.56
193. A(C 25,C 26,C 27) 120.42 -0.000457 0.01 120.43
194. A(C 27,C 26,H 69) 119.42 0.001424 -0.04 119.38
195. A(C 25,C 26,H 69) 120.15 -0.000978 0.03 120.18
196. A(C 26,C 27,C 28) 119.41 -0.000695 0.04 119.45
197. A(C 0,C 27,C 28) 118.46 -0.004133 0.10 118.56
198. A(C 0,C 27,C 26) 122.04 0.004766 -0.11 121.93
199. A(C 29,C 28,C 33) 122.00 -0.003200 -0.09 121.91
200. A(C 27,C 28,C 33) 116.86 0.001689 0.16 117.03
201. A(C 27,C 28,C 29) 120.75 0.001174 -0.03 120.72
202. A(C 28,C 29,C 30) 120.81 -0.001757 0.02 120.83
203. A(C 24,C 29,C 30) 120.35 0.002517 -0.02 120.33
204. A(C 24,C 29,C 28) 118.29 -0.001066 -0.00 118.28
205. A(C 31,C 30,C 42) 119.76 -0.001903 -0.01 119.76
206. A(C 29,C 30,C 42) 118.41 -0.003440 0.03 118.43
207. A(C 29,C 30,C 31) 121.26 0.005305 -0.06 121.20
208. A(C 32,C 31,C 34) 121.57 0.005732 -0.03 121.54
209. A(C 30,C 31,C 34) 118.07 0.000485 -0.05 118.01
210. A(C 30,C 31,C 32) 119.49 -0.006468 0.06 119.55
211. A(C 31,C 32,C 33) 123.07 0.006456 -0.00 123.07
212. A(C 5,C 32,C 33) 117.61 0.003552 0.27 117.88
213. A(C 5,C 32,C 31) 111.67 -0.014190 0.18 111.86
214. A(C 28,C 33,C 32) 112.75 -0.000559 0.04 112.79
215. A(C 2,C 33,C 32) 109.46 -0.002885 -0.33 109.13
216. A(C 2,C 33,C 28) 105.84 -0.002307 0.13 105.97
217. A(C 32,C 33,H 70) 108.83 -0.000974 0.02 108.86
218. A(C 28,C 33,H 70) 108.17 0.002401 -0.07 108.10
219. A(C 2,C 33,H 70) 111.80 0.004503 0.22 112.02
220. A(C 35,C 34,C 36) 117.23 -0.004105 -0.06 117.18
221. A(C 31,C 34,C 36) 121.16 -0.003038 0.07 121.23
222. A(C 31,C 34,C 35) 121.53 0.007216 0.01 121.54
223. A(C 10,C 35,C 34) 122.31 0.007601 0.17 122.48
224. A(C 6,C 35,C 34) 110.77 -0.020894 0.07 110.84
225. A(C 6,C 35,C 10) 124.13 0.012163 -0.05 124.08
226. A(C 37,C 36,C 41) 120.20 -0.002763 0.02 120.22
227. A(C 34,C 36,C 41) 119.40 -0.001558 -0.01 119.39
228. A(C 34,C 36,C 37) 120.23 0.004124 -0.04 120.20
229. A(C 36,C 37,C 38) 118.63 -0.000790 0.03 118.66
230. A(C 11,C 37,C 38) 121.31 0.002438 -0.01 121.30
231. A(C 11,C 37,C 36) 119.81 -0.001758 0.05 119.86
232. A(C 37,C 38,C 39) 120.28 0.000161 -0.01 120.27
233. A(C 14,C 38,C 39) 119.34 0.000346 0.01 119.35
234. A(C 14,C 38,C 37) 120.29 -0.000551 0.02 120.31
235. A(C 38,C 39,C 40) 120.14 0.001104 -0.01 120.12
236. A(C 17,C 39,C 40) 119.89 -0.001396 0.05 119.95
237. A(C 17,C 39,C 38) 119.83 0.000262 -0.02 119.81
238. A(C 39,C 40,C 41) 119.95 0.002347 0.00 119.95
239. A(C 20,C 40,C 41) 119.77 -0.000076 0.01 119.79
240. A(C 20,C 40,C 39) 120.19 -0.002280 -0.01 120.18
241. A(C 40,C 41,C 42) 120.43 -0.003160 0.04 120.48
242. A(C 36,C 41,C 42) 118.98 0.003157 -0.04 118.93
243. A(C 36,C 41,C 40) 120.48 -0.000060 -0.00 120.47
244. A(C 30,C 42,C 41) 121.92 0.002761 0.04 121.96
245. A(C 22,C 42,C 41) 118.67 0.000142 -0.06 118.61
246. A(C 22,C 42,C 30) 119.39 -0.002919 0.02 119.41
247. D(C 2,C 1,C 0,C 27) 0.60 0.000725 -0.28 0.33
248. D(H 44,C 1,C 0,C 27) -179.04 0.002934 -0.68 -179.72
249. D(H 44,C 1,C 0,H 43) -3.36 0.000070 -0.40 -3.76
250. D(C 2,C 1,C 0,H 43) 176.28 -0.002138 0.00 176.29
251. D(C 3,C 2,C 1,H 44) -10.58 0.003366 0.56 -10.02
252. D(C 33,C 2,C 1,C 0) 40.92 0.004011 -0.03 40.88
253. D(C 33,C 2,C 1,H 44) -139.42 0.001894 0.35 -139.07
254. D(H 45,C 2,C 1,H 44) 110.11 0.001266 0.45 110.55
255. D(H 45,C 2,C 1,C 0) -69.56 0.003383 0.07 -69.49
256. D(C 3,C 2,C 1,C 0) 169.76 0.005483 0.18 169.94
257. D(H 46,C 3,C 2,C 33) 169.78 -0.002861 -0.53 169.25
258. D(C 4,C 3,C 2,C 33) -66.21 -0.005704 -0.51 -66.71
259. D(C 4,C 3,C 2,C 1) 167.77 -0.006292 -0.77 167.00
260. D(H 47,C 3,C 2,C 33) 50.86 -0.003184 -0.49 50.38
261. D(H 46,C 3,C 2,C 1) 43.76 -0.003448 -0.79 42.96
262. D(H 47,C 3,C 2,H 45) 162.93 -0.004434 -0.72 162.21
263. D(C 4,C 3,C 2,H 45) 45.86 -0.006954 -0.74 45.12
264. D(H 47,C 3,C 2,C 1) -75.16 -0.003772 -0.75 -75.91
265. D(H 46,C 3,C 2,H 45) -78.16 -0.004111 -0.76 -78.92
266. D(H 48,C 4,C 3,C 2) -68.03 -0.003377 -1.20 -69.23
267. D(C 5,C 4,C 3,C 2) 59.79 0.006829 -0.73 59.06
268. D(H 48,C 4,C 3,H 47) 172.13 -0.004755 -1.37 170.76
269. D(H 49,C 4,C 3,C 2) 167.38 -0.006405 -1.20 166.18
270. D(H 49,C 4,C 3,H 46) -71.64 -0.007244 -1.35 -72.99
271. D(H 49,C 4,C 3,H 47) 47.53 -0.007783 -1.37 46.17
272. D(C 5,C 4,C 3,H 46) -179.23 0.005989 -0.88 -180.11
273. D(C 5,C 4,C 3,H 47) -60.06 0.005451 -0.90 -60.95
274. D(H 48,C 4,C 3,H 46) 52.95 -0.004217 -1.35 51.60
275. D(C 6,C 5,C 4,H 48) -82.21 -0.001357 0.47 -81.74
276. D(C 6,C 5,C 4,H 49) 38.84 0.001653 0.15 38.99
277. D(C 6,C 5,C 4,C 3) 153.02 -0.002914 -0.04 152.99
278. D(C 32,C 5,C 4,H 48) 75.94 -0.003683 2.13 78.08
279. D(C 32,C 5,C 4,H 49) -163.01 -0.000673 1.82 -161.19
280. D(C 32,C 5,C 4,C 3) -48.83 -0.005240 1.63 -47.20
281. D(C 35,C 6,C 5,C 4) 102.79 -0.023291 2.47 105.26
282. D(C 35,C 6,C 5,C 32) -57.47 -0.020409 0.89 -56.58
283. D(C 7,C 6,C 5,C 4) -82.98 -0.023624 4.35 -78.62
284. D(C 7,C 6,C 5,C 32) 116.77 -0.020742 2.78 119.54
285. D(H 51,C 7,C 6,C 35) 64.61 -0.002552 0.00 64.61
286. D(H 50,C 7,C 6,C 5) 14.86 0.002400 -2.01 12.85
287. D(C 8,C 7,C 6,C 35) -56.29 -0.003375 0.26 -56.03
288. D(C 8,C 7,C 6,C 5) 129.38 -0.003588 -1.66 127.72
289. D(H 51,C 7,C 6,C 5) -109.73 -0.002766 -1.91 -111.64
290. D(H 50,C 7,C 6,C 35) -170.81 0.002614 -0.09 -170.90
291. D(H 53,C 8,C 7,H 51) -177.99 -0.003279 -0.09 -178.08
292. D(H 53,C 8,C 7,H 50) 61.15 -0.003828 -0.07 61.08
293. D(H 52,C 8,C 7,H 51) 64.58 -0.001754 -0.09 64.50
294. D(H 52,C 8,C 7,C 6) -171.18 0.005102 -0.29 -171.47
295. D(H 52,C 8,C 7,H 50) -56.27 -0.002304 -0.06 -56.33
296. D(C 9,C 8,C 7,H 51) -57.20 -0.000858 -0.06 -57.26
297. D(H 53,C 8,C 7,C 6) -53.76 0.003577 -0.29 -54.05
298. D(C 9,C 8,C 7,H 50) -178.05 -0.001408 -0.03 -178.09
299. D(C 9,C 8,C 7,C 6) 67.04 0.005998 -0.26 66.78
300. D(H 55,C 9,C 8,H 53) -51.36 -0.002064 1.65 -49.71
301. D(H 55,C 9,C 8,C 7) -170.89 -0.005514 1.57 -169.31
302. D(H 55,C 9,C 8,H 52) 66.06 -0.001844 1.55 67.62
303. D(H 54,C 9,C 8,H 52) -50.09 -0.001824 1.65 -48.44
304. D(H 54,C 9,C 8,H 53) -167.51 -0.002043 1.74 -165.77
305. D(C 10,C 9,C 8,H 53) 77.05 0.000280 1.17 78.22
306. D(H 54,C 9,C 8,C 7) 72.96 -0.005493 1.67 74.63
307. D(C 10,C 9,C 8,H 52) -165.53 0.000499 1.08 -164.45
308. D(C 10,C 9,C 8,C 7) -42.48 -0.003170 1.10 -41.38
309. D(C 11,C 10,C 9,C 8) 178.50 -0.006516 -0.58 177.92
310. D(C 11,C 10,C 9,H 54) 62.44 -0.000627 -1.07 61.38
311. D(C 35,C 10,C 9,H 55) 127.25 -0.003496 -2.19 125.07
312. D(C 35,C 10,C 9,C 8) 0.87 -0.007400 -1.77 -0.90
313. D(C 11,C 10,C 9,H 55) -55.12 -0.002612 -0.99 -56.11
314. D(C 35,C 10,C 9,H 54) -115.18 -0.001511 -2.26 -117.45
315. D(C 37,C 11,C 10,C 35) -6.77 -0.000780 -1.28 -8.04
316. D(C 37,C 11,C 10,C 9) 175.67 -0.001483 -2.53 173.13
317. D(C 12,C 11,C 10,C 35) -169.41 0.002228 -0.82 -170.23
318. D(C 12,C 11,C 10,C 9) 13.02 0.001525 -2.07 10.94
319. D(H 57,C 12,C 11,C 37) 142.85 -0.000072 -0.07 142.77
320. D(H 57,C 12,C 11,C 10) -54.82 -0.003901 -0.56 -55.39
321. D(H 56,C 12,C 11,C 37) -101.07 0.001592 -0.11 -101.18
322. D(H 56,C 12,C 11,C 10) 61.26 -0.002237 -0.60 60.66
323. D(C 13,C 12,C 11,C 37) 19.81 0.000708 0.03 19.84
324. D(C 13,C 12,C 11,C 10) -177.86 -0.003120 -0.46 -178.32
325. D(H 59,C 13,C 12,H 56) -25.66 -0.000628 -0.84 -26.50
326. D(H 58,C 13,C 12,H 57) -25.24 -0.000887 -0.88 -26.13
327. D(H 58,C 13,C 12,H 56) -141.73 -0.000756 -0.86 -142.60
328. D(H 58,C 13,C 12,C 11) 99.06 0.000143 -1.01 98.05
329. D(H 59,C 13,C 12,C 11) -144.87 0.000270 -0.99 -145.86
330. D(C 14,C 13,C 12,H 57) -145.80 -0.000404 -0.78 -146.58
331. D(C 14,C 13,C 12,H 56) 97.71 -0.000273 -0.76 96.95
332. D(H 59,C 13,C 12,H 57) 90.82 -0.000759 -0.86 89.96
333. D(C 14,C 13,C 12,C 11) -21.50 0.000625 -0.91 -22.40
334. D(C 38,C 14,C 13,H 58) -109.34 -0.001738 1.37 -107.97
335. D(C 38,C 14,C 13,H 59) 135.98 -0.001785 1.33 137.31
336. D(C 15,C 14,C 13,H 58) 67.87 -0.001284 1.26 69.13
337. D(C 15,C 14,C 13,H 59) -46.80 -0.001331 1.21 -45.59
338. D(C 38,C 14,C 13,C 12) 13.10 -0.001753 1.26 14.36
339. D(C 15,C 14,C 13,C 12) -169.69 -0.001299 1.15 -168.54
340. D(H 60,C 15,C 14,C 38) 179.23 0.000154 0.12 179.35
341. D(H 60,C 15,C 14,C 13) 1.94 -0.000227 0.23 2.17
342. D(C 16,C 15,C 14,C 38) -1.64 0.000045 0.13 -1.51
343. D(C 16,C 15,C 14,C 13) -178.93 -0.000336 0.25 -178.68
344. D(H 61,C 16,C 15,C 14) -179.01 -0.000186 -0.02 -179.02
345. D(C 17,C 16,C 15,H 60) -178.15 -0.000016 0.07 -178.08
346. D(C 17,C 16,C 15,C 14) 2.73 0.000094 0.06 2.79
347. D(H 61,C 16,C 15,H 60) 0.12 -0.000297 -0.01 0.11
348. D(C 39,C 17,C 16,H 61) -178.64 0.000060 -0.11 -178.76
349. D(C 39,C 17,C 16,C 15) -0.36 -0.000206 -0.19 -0.55
350. D(C 18,C 17,C 16,H 61) 2.21 0.000021 -0.00 2.20
351. D(C 18,C 17,C 16,C 15) -179.51 -0.000245 -0.08 -179.59
352. D(H 63,C 18,C 17,C 39) 134.28 -0.000345 1.03 135.31
353. D(H 62,C 18,C 17,C 39) -111.66 -0.000383 1.07 -110.60
354. D(H 62,C 18,C 17,C 16) 67.45 -0.000352 0.96 68.40
355. D(H 63,C 18,C 17,C 16) -46.61 -0.000314 0.92 -45.69
356. D(C 19,C 18,C 17,C 39) 11.79 0.000145 1.14 12.94
357. D(C 19,C 18,C 17,C 16) -169.10 0.000176 1.03 -168.06
358. D(H 65,C 19,C 18,H 63) 108.47 0.000224 -2.45 106.02
359. D(H 65,C 19,C 18,C 17) -129.90 -0.000191 -2.53 -132.43
360. D(H 64,C 19,C 18,H 63) -7.60 0.000320 -2.45 -10.05
361. D(H 64,C 19,C 18,H 62) -123.79 0.000285 -2.47 -126.26
362. D(H 64,C 19,C 18,C 17) 114.02 -0.000095 -2.53 111.49
363. D(C 20,C 19,C 18,H 63) -129.06 0.000770 -2.32 -131.39
364. D(H 65,C 19,C 18,H 62) -7.71 0.000189 -2.47 -10.18
365. D(C 20,C 19,C 18,H 62) 114.75 0.000736 -2.34 112.41
366. D(C 20,C 19,C 18,C 17) -7.44 0.000356 -2.40 -9.84
367. D(C 40,C 20,C 19,H 65) 123.81 0.000287 2.51 126.32
368. D(C 40,C 20,C 19,H 64) -122.20 0.000144 2.52 -119.68
369. D(C 40,C 20,C 19,C 18) 0.31 -0.000360 2.42 2.73
370. D(C 21,C 20,C 19,H 65) -56.57 0.000112 2.08 -54.49
371. D(C 21,C 20,C 19,H 64) 57.42 -0.000031 2.09 59.52
372. D(C 21,C 20,C 19,C 18) 179.93 -0.000536 2.00 181.92
373. D(C 22,C 21,C 20,C 19) 176.46 -0.000827 0.54 177.00
374. D(H 66,C 21,C 20,C 40) 177.51 -0.000672 0.01 177.52
375. D(H 66,C 21,C 20,C 19) -2.13 -0.000506 0.43 -1.70
376. D(C 22,C 21,C 20,C 40) -3.91 -0.000993 0.13 -3.78
377. D(C 42,C 22,C 21,H 66) -177.78 0.000432 0.38 -177.40
378. D(C 42,C 22,C 21,C 20) 3.62 0.000751 0.27 3.89
379. D(C 23,C 22,C 21,H 66) 5.55 0.000993 0.34 5.88
380. D(C 23,C 22,C 21,C 20) -173.06 0.001312 0.22 -172.83
381. D(H 67,C 23,C 22,C 42) 179.93 0.000569 -0.29 179.64
382. D(H 67,C 23,C 22,C 21) -3.46 -0.000147 -0.25 -3.71
383. D(C 24,C 23,C 22,C 42) -5.02 -0.000898 0.10 -4.92
384. D(C 24,C 23,C 22,C 21) 171.58 -0.001614 0.14 171.73
385. D(C 29,C 24,C 23,H 67) -178.11 -0.000524 0.51 -177.60
386. D(C 29,C 24,C 23,C 22) 6.87 0.000966 0.13 7.00
387. D(C 25,C 24,C 23,H 67) 6.98 0.000694 0.44 7.42
388. D(C 25,C 24,C 23,C 22) -168.04 0.002184 0.06 -167.99
389. D(H 68,C 25,C 24,C 29) 174.74 -0.000715 -0.04 174.70
390. D(H 68,C 25,C 24,C 23) -10.35 -0.002011 0.04 -10.31
391. D(C 26,C 25,C 24,C 29) -8.81 -0.001894 0.12 -8.69
392. D(C 26,C 25,C 24,C 23) 166.11 -0.003190 0.19 166.30
393. D(H 69,C 26,C 25,H 68) 3.46 0.000551 0.16 3.62
394. D(H 69,C 26,C 25,C 24) -172.92 0.001749 0.01 -172.91
395. D(C 27,C 26,C 25,H 68) -177.57 -0.000158 0.25 -177.32
396. D(C 27,C 26,C 25,C 24) 6.06 0.001039 0.09 6.15
397. D(C 28,C 27,C 26,H 69) -177.23 -0.000182 -0.12 -177.34
398. D(C 28,C 27,C 26,C 25) 3.79 0.000547 -0.20 3.59
399. D(C 0,C 27,C 26,H 69) 6.21 0.001197 -0.70 5.50
400. D(C 0,C 27,C 26,C 25) -172.77 0.001925 -0.79 -173.56
401. D(C 28,C 27,C 0,H 43) 165.04 0.000578 -0.11 164.93
402. D(C 28,C 27,C 0,C 1) -19.12 -0.002207 0.16 -18.96
403. D(C 26,C 27,C 0,H 43) -18.36 -0.000677 0.47 -17.90
404. D(C 26,C 27,C 0,C 1) 157.47 -0.003463 0.74 158.21
405. D(C 33,C 28,C 27,C 26) 175.97 0.001040 -0.25 175.72
406. D(C 33,C 28,C 27,C 0) -7.34 0.000013 0.31 -7.03
407. D(C 29,C 28,C 27,C 26) -11.04 -0.002221 0.12 -10.93
408. D(C 29,C 28,C 27,C 0) 165.64 -0.003247 0.68 166.32
409. D(C 30,C 29,C 28,C 33) 9.32 0.000559 0.47 9.79
410. D(C 30,C 29,C 28,C 27) -163.31 0.003622 0.07 -163.23
411. D(C 24,C 29,C 28,C 33) -179.21 -0.001548 0.48 -178.73
412. D(C 24,C 29,C 28,C 27) 8.17 0.001515 0.08 8.25
413. D(C 30,C 29,C 24,C 25) 173.16 -0.001983 -0.19 172.98
414. D(C 30,C 29,C 24,C 23) -1.81 -0.000595 -0.25 -2.06
415. D(C 28,C 29,C 24,C 25) 1.65 0.000491 -0.20 1.45
416. D(C 28,C 29,C 24,C 23) -173.32 0.001879 -0.26 -173.58
417. D(C 42,C 30,C 29,C 28) 166.26 -0.002586 0.16 166.42
418. D(C 42,C 30,C 29,C 24) -5.04 -0.000122 0.15 -4.89
419. D(C 31,C 30,C 29,C 28) -5.06 -0.002112 0.41 -4.65
420. D(C 31,C 30,C 29,C 24) -176.36 0.000353 0.40 -175.96
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000399 -0.00 -3.60
422. D(C 34,C 31,C 30,C 29) 167.61 -0.000999 -0.25 167.36
423. D(C 32,C 31,C 30,C 42) -173.11 0.000476 -0.03 -173.14
424. D(C 32,C 31,C 30,C 29) -1.90 -0.000125 -0.28 -2.18
425. D(C 33,C 32,C 31,C 34) -164.53 0.004965 -0.74 -165.27
426. D(C 33,C 32,C 31,C 30) 4.60 0.003432 -0.72 3.88
427. D(C 5,C 32,C 31,C 34) -15.89 -0.002452 0.21 -15.69
428. D(C 5,C 32,C 31,C 30) 153.24 -0.003985 0.23 153.47
429. D(C 33,C 32,C 5,C 6) -165.69 -0.000221 -0.03 -165.72
430. D(C 33,C 32,C 5,C 4) 35.22 0.003753 -1.50 33.71
431. D(C 31,C 32,C 5,C 6) 43.79 0.005332 -0.82 42.97
432. D(C 31,C 32,C 5,C 4) -115.30 0.009305 -2.29 -117.59
433. D(H 70,C 33,C 32,C 5) 92.41 0.006390 0.55 92.96
434. D(C 28,C 33,C 32,C 31) -0.64 -0.004419 1.46 0.82
435. D(C 28,C 33,C 32,C 5) -147.56 0.008390 0.50 -147.07
436. D(C 2,C 33,C 32,C 5) -30.04 0.003271 0.47 -29.57
437. D(H 70,C 33,C 28,C 29) 114.08 0.001971 -1.31 112.77
438. D(H 70,C 33,C 28,C 27) -73.02 -0.000997 -0.94 -73.96
439. D(C 32,C 33,C 28,C 29) -6.32 0.001912 -1.32 -7.64
440. D(C 32,C 33,C 28,C 27) 166.57 -0.001056 -0.94 165.63
441. D(C 2,C 33,C 28,C 29) -125.96 0.007241 -1.02 -126.98
442. D(C 2,C 33,C 28,C 27) 46.94 0.004273 -0.65 46.29
443. D(H 70,C 33,C 2,H 45) 171.07 -0.000198 0.69 171.75
444. D(H 70,C 33,C 2,C 3) -74.00 -0.005019 0.55 -73.45
445. D(H 70,C 33,C 2,C 1) 55.85 -0.000534 0.60 56.46
446. D(C 32,C 33,C 2,H 45) -68.27 -0.000450 0.63 -67.64
447. D(C 32,C 33,C 2,C 3) 46.67 -0.005272 0.50 47.16
448. D(C 2,C 33,C 32,C 31) 116.88 -0.009538 1.44 118.32
449. D(C 32,C 33,C 2,C 1) 176.52 -0.000787 0.55 177.07
450. D(C 28,C 33,C 2,H 45) 53.51 -0.004078 0.58 54.09
451. D(C 28,C 33,C 2,C 3) 168.44 -0.008899 0.44 168.89
452. D(H 70,C 33,C 32,C 31) -120.67 -0.006419 1.51 -119.15
453. D(C 28,C 33,C 2,C 1) -61.71 -0.004414 0.50 -61.21
454. D(C 36,C 34,C 31,C 32) 178.23 -0.001682 0.05 178.28
455. D(C 36,C 34,C 31,C 30) 8.95 0.000571 0.01 8.96
456. D(C 35,C 34,C 31,C 32) -5.11 -0.000272 0.71 -4.40
457. D(C 35,C 34,C 31,C 30) -174.39 0.001981 0.67 -173.72
458. D(C 10,C 35,C 34,C 31) -165.33 0.000579 -1.16 -166.49
459. D(C 6,C 35,C 34,C 36) 173.23 0.000189 -0.01 173.22
460. D(C 6,C 35,C 34,C 31) -3.55 -0.001182 -0.65 -4.20
461. D(C 34,C 35,C 10,C 11) -7.07 -0.002768 1.40 -5.67
462. D(C 34,C 35,C 10,C 9) 170.70 -0.001599 2.54 173.25
463. D(C 6,C 35,C 10,C 11) -166.38 0.005358 0.77 -165.61
464. D(C 6,C 35,C 10,C 9) 11.39 0.006527 1.92 13.31
465. D(C 34,C 35,C 6,C 7) -141.23 0.006713 -1.83 -143.06
466. D(C 34,C 35,C 6,C 5) 33.37 0.005965 -0.03 33.34
467. D(C 10,C 35,C 6,C 7) 20.15 0.003753 -1.25 18.90
468. D(C 10,C 35,C 34,C 36) 11.46 0.001951 -0.53 10.93
469. D(C 10,C 35,C 6,C 5) -165.25 0.003004 0.55 -164.71
470. D(C 41,C 36,C 34,C 35) 173.07 -0.001865 -0.64 172.44
471. D(C 41,C 36,C 34,C 31) -10.13 -0.000148 -0.00 -10.13
472. D(C 37,C 36,C 34,C 35) -2.26 0.001045 -0.40 -2.66
473. D(C 37,C 36,C 34,C 31) 174.54 0.002763 0.23 174.77
474. D(C 38,C 37,C 36,C 34) 174.39 -0.002777 -0.24 174.15
475. D(C 11,C 37,C 36,C 41) 173.52 -0.001038 0.73 174.26
476. D(C 11,C 37,C 36,C 34) -11.18 -0.003911 0.49 -10.69
477. D(C 38,C 37,C 11,C 12) -7.98 -0.001152 0.61 -7.36
478. D(C 38,C 37,C 11,C 10) -170.02 0.000605 1.13 -168.89
479. D(C 36,C 37,C 11,C 12) 177.75 0.000205 -0.14 177.60
480. D(C 38,C 37,C 36,C 41) -0.90 0.000097 -0.00 -0.91
481. D(C 36,C 37,C 11,C 10) 15.71 0.001963 0.37 16.08
482. D(C 39,C 38,C 37,C 36) -4.06 -0.000024 0.06 -3.99
483. D(C 39,C 38,C 37,C 11) -178.40 0.001375 -0.69 -179.08
484. D(C 14,C 38,C 37,C 36) 172.42 -0.000849 0.43 172.85
485. D(C 14,C 38,C 37,C 11) -1.92 0.000551 -0.32 -2.24
486. D(C 39,C 38,C 14,C 15) -1.74 -0.000274 -0.19 -1.93
487. D(C 39,C 38,C 14,C 13) 175.41 0.000153 -0.30 175.11
488. D(C 37,C 38,C 14,C 15) -178.25 0.000549 -0.55 -178.80
489. D(C 37,C 38,C 14,C 13) -1.10 0.000976 -0.67 -1.76
490. D(C 40,C 39,C 38,C 14) -171.65 0.000744 -0.29 -171.93
491. D(C 17,C 39,C 38,C 37) -179.43 -0.000614 0.42 -179.01
492. D(C 17,C 39,C 38,C 14) 4.06 0.000234 0.06 4.12
493. D(C 40,C 39,C 17,C 18) -8.22 -0.000440 0.36 -7.86
494. D(C 40,C 39,C 17,C 16) 172.70 -0.000447 0.47 173.17
495. D(C 38,C 39,C 17,C 18) 176.06 -0.000039 0.01 176.08
496. D(C 40,C 39,C 38,C 37) 4.86 -0.000104 0.08 4.94
497. D(C 38,C 39,C 17,C 16) -3.02 -0.000046 0.13 -2.90
498. D(C 41,C 40,C 20,C 21) 0.58 -0.000002 -0.40 0.18
499. D(C 41,C 40,C 20,C 19) -179.81 -0.000207 -0.84 -180.65
500. D(C 39,C 40,C 20,C 21) -175.93 0.000082 -0.53 -176.47
501. D(C 39,C 40,C 20,C 19) 3.68 -0.000123 -0.97 2.71
502. D(C 41,C 40,C 39,C 38) -0.65 0.000205 -0.29 -0.94
503. D(C 41,C 40,C 39,C 17) -176.36 0.000644 -0.63 -176.99
504. D(C 20,C 40,C 39,C 38) 175.86 0.000036 -0.15 175.70
505. D(C 20,C 40,C 39,C 17) 0.15 0.000475 -0.50 -0.35
506. D(C 42,C 41,C 40,C 39) 179.46 0.000680 0.41 179.87
507. D(C 42,C 41,C 40,C 20) 2.94 0.000927 0.28 3.22
508. D(C 36,C 41,C 40,C 39) -4.35 -0.000325 0.35 -4.00
509. D(C 36,C 41,C 40,C 20) 179.13 -0.000078 0.21 179.34
510. D(C 42,C 41,C 36,C 37) -178.64 -0.001364 -0.26 -178.90
511. D(C 42,C 41,C 36,C 34) 6.03 0.001218 -0.03 6.00
512. D(C 40,C 41,C 36,C 37) 5.12 -0.000137 -0.20 4.91
513. D(C 40,C 41,C 36,C 34) -170.22 0.002444 0.03 -170.18
514. D(C 30,C 42,C 41,C 36) -0.82 -0.000759 0.03 -0.79
515. D(C 22,C 42,C 41,C 40) -3.16 -0.001091 0.12 -3.04
516. D(C 22,C 42,C 41,C 36) -179.40 0.000016 0.18 -179.22
517. D(C 41,C 42,C 30,C 31) -0.25 0.000922 -0.02 -0.26
518. D(C 41,C 42,C 30,C 29) -171.70 0.000742 0.23 -171.47
519. D(C 22,C 42,C 30,C 31) 178.33 0.000185 -0.17 178.16
520. D(C 22,C 42,C 30,C 29) 6.87 0.000005 0.08 6.95
521. D(C 41,C 42,C 22,C 23) 176.60 -0.000614 -0.34 176.26
522. D(C 41,C 42,C 22,C 21) -0.04 0.000304 -0.38 -0.42
523. D(C 30,C 42,C 22,C 23) -2.02 0.000060 -0.20 -2.22
524. D(C 30,C 42,C 41,C 40) 175.42 -0.001866 -0.03 175.39
525. D(C 30,C 42,C 22,C 21) -178.65 0.000978 -0.24 -178.89
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 33 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.928677 -2.289439 4.557489
C 5.855380 -1.492454 3.497943
C 7.120737 -0.935455 2.924037
C 6.975986 -0.234535 1.584233
C 8.252733 0.543652 1.295865
C 9.320587 -0.532009 1.306463
C 10.525618 -0.319919 0.517484
C 10.588115 -0.518877 -0.949926
C 11.180044 0.829991 -1.370886
C 12.623060 1.015785 -0.877411
C 12.830135 0.530039 0.523634
C 14.067607 0.543134 1.208125
C 15.202557 1.310522 0.576712
C 16.534146 1.269677 1.323780
C 16.443389 0.949029 2.784457
C 17.579585 1.135488 3.557963
C 17.569043 0.833596 4.901399
C 16.442715 0.284410 5.494412
C 16.520172 -0.002870 6.965980
C 15.391626 -0.858737 7.541196
C 14.228802 -1.115649 6.624391
C 13.192927 -1.843715 7.133285
C 12.023994 -2.097503 6.396054
C 10.939389 -2.714062 7.006942
C 9.723279 -2.817724 6.347897
C 8.558533 -3.209049 7.042346
C 7.332474 -3.045586 6.477749
C 7.213985 -2.606065 5.149027
C 8.368334 -2.409270 4.384411
C 9.626403 -2.422709 4.979568
C 10.765842 -1.880438 4.300568
C 10.669558 -1.406408 2.975495
C 9.445496 -1.507854 2.289436
C 8.175215 -2.032411 2.934745
C 11.788440 -0.611693 2.441789
C 11.715003 0.013709 1.165030
C 12.984240 -0.487120 3.143058
C 14.100008 0.198774 2.552922
C 15.288237 0.422244 3.361574
C 15.304118 0.046417 4.721386
C 14.177329 -0.660637 5.293068
C 13.058422 -0.955666 4.497899
C 11.949513 -1.650331 5.045726
H 5.040877 -2.668593 5.043692
H 4.918601 -1.229805 3.032047
H 7.549560 -0.197960 3.628914
H 6.081391 0.389144 1.617911
H 6.860230 -0.957214 0.769533
H 8.388667 1.403829 1.957156
H 8.277859 0.852792 0.245927
H 9.579081 -0.613682 -1.352652
H 11.193688 -1.359179 -1.306157
H 11.167078 0.939074 -2.456499
H 10.543035 1.615544 -0.951398
H 13.259293 0.383335 -1.511687
H 12.935532 2.047202 -1.030785
H 14.862510 2.349987 0.510575
H 15.377850 0.957212 -0.439439
H 17.189962 0.510822 0.878799
H 17.037758 2.229805 1.190956
H 18.472259 1.534329 3.098279
H 18.453552 0.996404 5.500868
H 16.563768 0.958398 7.487698
H 17.477013 -0.498347 7.155262
H 15.792197 -1.832834 7.838635
H 15.004746 -0.396928 8.454025
H 13.253246 -2.225673 8.142766
H 11.026547 -3.047960 8.030038
H 8.660101 -3.587450 8.049114
H 6.438340 -3.238821 7.054289
H 7.842498 -2.931226 2.388222
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.203575 -4.326413 8.612406
1 C 6.0000 0 12.011 11.065064 -2.820329 6.610154
2 C 6.0000 0 12.011 13.456242 -1.767753 5.525629
3 C 6.0000 0 12.011 13.182704 -0.443207 2.993766
4 C 6.0000 0 12.011 15.595405 1.027354 2.448830
5 C 6.0000 0 12.011 17.613358 -1.005351 2.468858
6 C 6.0000 0 12.011 19.890536 -0.604559 0.977904
7 C 6.0000 0 12.011 20.008638 -0.980535 -1.795100
8 C 6.0000 0 12.011 21.127222 1.568455 -2.590600
9 C 6.0000 0 12.011 23.854126 1.919555 -1.658066
10 C 6.0000 0 12.011 24.245442 1.001628 0.989524
11 C 6.0000 0 12.011 26.583925 1.026374 2.283025
12 C 6.0000 0 12.011 28.728669 2.476527 1.089828
13 C 6.0000 0 12.011 31.245007 2.399342 2.501581
14 C 6.0000 0 12.011 31.073502 1.793405 5.261861
15 C 6.0000 0 12.011 33.220601 2.145760 6.723575
16 C 6.0000 0 12.011 33.200680 1.575269 9.262302
17 C 6.0000 0 12.011 31.072227 0.537457 10.382935
18 C 6.0000 0 12.011 31.218601 -0.005423 13.163795
19 C 6.0000 0 12.011 29.085958 -1.622778 14.250795
20 C 6.0000 0 12.011 26.888539 -2.108271 12.518285
21 C 6.0000 0 12.011 24.931019 -3.484117 13.479955
22 C 6.0000 0 12.011 22.722056 -3.963706 12.086791
23 C 6.0000 0 12.011 20.672450 -5.128833 13.241202
24 C 6.0000 0 12.011 18.374335 -5.324726 11.995786
25 C 6.0000 0 12.011 16.173284 -6.064224 13.308105
26 C 6.0000 0 12.011 13.856367 -5.755323 12.241171
27 C 6.0000 0 12.011 13.632457 -4.924749 9.730250
28 C 6.0000 0 12.011 15.813859 -4.552860 8.285336
29 C 6.0000 0 12.011 18.191265 -4.578257 9.410020
30 C 6.0000 0 12.011 20.344492 -3.553512 8.126896
31 C 6.0000 0 12.011 20.162542 -2.657726 5.622870
32 C 6.0000 0 12.011 17.849400 -2.849430 4.326407
33 C 6.0000 0 12.011 15.448917 -3.840699 5.545864
34 C 6.0000 0 12.011 22.276923 -1.155931 4.614312
35 C 6.0000 0 12.011 22.138147 0.025907 2.201588
36 C 6.0000 0 12.011 24.536658 -0.920524 5.939520
37 C 6.0000 0 12.011 26.645153 0.375628 4.824323
38 C 6.0000 0 12.011 28.890581 0.797925 6.352454
39 C 6.0000 0 12.011 28.920592 0.087716 8.922127
40 C 6.0000 0 12.011 26.791268 -1.248424 10.002450
41 C 6.0000 0 12.011 24.676841 -1.805948 8.499798
42 C 6.0000 0 12.011 22.581306 -3.118673 9.535040
43 H 1.0000 0 1.008 9.525876 -5.042910 9.531196
44 H 1.0000 0 1.008 9.294809 -2.323995 5.729738
45 H 1.0000 0 1.008 14.266601 -0.374090 6.857654
46 H 1.0000 0 1.008 11.492164 0.735376 3.057408
47 H 1.0000 0 1.008 12.963956 -1.808872 1.454206
48 H 1.0000 0 1.008 15.852283 2.652852 3.698489
49 H 1.0000 0 1.008 15.642887 1.611544 0.464734
50 H 1.0000 0 1.008 18.101840 -1.159691 -2.556143
51 H 1.0000 0 1.008 21.153005 -2.568475 -2.468279
52 H 1.0000 0 1.008 21.102719 1.774592 -4.642111
53 H 1.0000 0 1.008 19.923449 3.052936 -1.797882
54 H 1.0000 0 1.008 25.056432 0.724399 -2.856675
55 H 1.0000 0 1.008 24.444613 3.868652 -1.947901
56 H 1.0000 0 1.008 28.086073 4.440832 0.964848
57 H 1.0000 0 1.008 29.059926 1.808868 -0.830420
58 H 1.0000 0 1.008 32.484321 0.965313 1.660689
59 H 1.0000 0 1.008 32.196697 4.213721 2.250580
60 H 1.0000 0 1.008 34.907510 2.899461 5.854899
61 H 1.0000 0 1.008 34.872159 1.882931 10.395134
62 H 1.0000 0 1.008 31.300984 1.811109 14.149699
63 H 1.0000 0 1.008 33.026768 -0.941739 13.521485
64 H 1.0000 0 1.008 29.842927 -3.463554 14.812874
65 H 1.0000 0 1.008 28.354861 -0.750086 15.975791
66 H 1.0000 0 1.008 25.045005 -4.205912 15.387597
67 H 1.0000 0 1.008 20.837155 -5.759809 15.174572
68 H 1.0000 0 1.008 16.365218 -6.779298 15.210622
69 H 1.0000 0 1.008 12.166700 -6.120484 13.330674
70 H 1.0000 0 1.008 14.820174 -5.539215 4.513085
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:36.599
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.01854316795026
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3721305 -0.108372E+03 0.107E-01 0.81 0.0 T
2 -108.3721226 0.781932E-05 0.644E-02 0.81 1.0 T
3 -108.3715237 0.598909E-03 0.776E-02 0.81 1.0 T
4 -108.3721321 -0.608327E-03 0.829E-03 0.81 1.4 T
5 -108.3721371 -0.503894E-05 0.259E-03 0.81 4.6 T
6 -108.3721376 -0.539919E-06 0.821E-04 0.81 14.5 T
7 -108.3721376 -0.165036E-08 0.475E-04 0.81 25.0 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6526288 -17.7589
... ... ... ...
94 2.0000 -0.3819959 -10.3946
95 2.0000 -0.3793886 -10.3237
96 2.0000 -0.3736819 -10.1684
97 2.0000 -0.3659242 -9.9573
98 2.0000 -0.3617159 -9.8428
99 2.0000 -0.3417394 -9.2992
100 2.0000 -0.3174880 -8.6393 (HOMO)
101 0.0000 -0.2875912 -7.8258 (LUMO)
102 -0.2561772 -6.9709
103 -0.2428696 -6.6088
104 -0.2306898 -6.2774
105 -0.2273667 -6.1870
... ... ...
200 0.7593710 20.6635
-------------------------------------------------------------
HL-Gap 0.0298968 Eh 0.8135 eV
Fermi-level -0.3025396 Eh -8.2325 eV
SCC (total) 0 d, 0 h, 0 min, 0.144 sec
SCC setup ... 0 min, 0.001 sec ( 0.433%)
Dispersion ... 0 min, 0.002 sec ( 1.087%)
classical contributions ... 0 min, 0.000 sec ( 0.251%)
integral evaluation ... 0 min, 0.020 sec ( 14.181%)
iterations ... 0 min, 0.045 sec ( 30.897%)
molecular gradient ... 0 min, 0.075 sec ( 51.611%)
printout ... 0 min, 0.002 sec ( 1.530%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.453769819924 Eh ::
:: gradient norm 0.143263681130 Eh/a0 ::
:: HOMO-LUMO gap 0.813533810849 eV ::
::.................................................::
:: SCC energy -108.372137632137 Eh ::
:: -> isotropic ES 0.005996347188 Eh ::
:: -> anisotropic ES 0.012163365735 Eh ::
:: -> anisotropic XC 0.047900439837 Eh ::
:: -> dispersion -0.113547163520 Eh ::
:: repulsion energy 1.918200228065 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.453769819924 Eh |
| GRADIENT NORM 0.143263681130 Eh/α |
| HOMO-LUMO GAP 0.813533810849 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:36.772
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.173 sec
* cpu-time: 0 d, 0 h, 0 min, 0.172 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.145 sec
* cpu-time: 0 d, 0 h, 0 min, 0.144 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.453769819920
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.453769820 Eh
Current gradient norm .... 0.143263681 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 .... 0.020386390
Lowest eigenvalues of augmented Hessian:
-1.209025779 -0.024544740 0.000079452 0.008058966 0.009347464
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 5.416667811
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0473026781 RMS(Int)= 0.3874915024
Iter 1: RMS(Cart)= 0.0008011828 RMS(Int)= 0.0003139171
Iter 2: RMS(Cart)= 0.0000293273 RMS(Int)= 0.0000128908
Iter 3: RMS(Cart)= 0.0000013235 RMS(Int)= 0.0000006388
Iter 4: RMS(Cart)= 0.0000000609 RMS(Int)= 0.0000000329
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0059818740 0.0000050000 NO
RMS gradient 0.0047109977 0.0001000000 NO
MAX gradient 0.0342017475 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0713006230 0.0040000000 NO
........................................................
Max(Bonds) 0.0066 Max(Angles) 0.44
Max(Dihed) 4.09 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) 1.3279 -0.004269 0.0002 1.3281
2. B(C 2,C 1) 1.4969 -0.000367 -0.0000 1.4969
3. B(C 3,C 2) 1.5190 -0.004561 0.0004 1.5194
4. B(C 4,C 3) 1.5228 -0.000200 0.0004 1.5231
5. B(C 5,C 4) 1.5157 0.002469 0.0011 1.5168
6. B(C 6,C 5) 1.4559 0.011154 -0.0066 1.4492
7. B(C 7,C 6) 1.4822 -0.010856 0.0018 1.4840
8. B(C 8,C 7) 1.5320 -0.005384 0.0004 1.5324
9. B(C 9,C 8) 1.5363 0.002542 0.0010 1.5373
10. B(C 10,C 9) 1.4972 -0.006518 0.0001 1.4974
11. B(C 11,C 10) 1.4142 0.027447 -0.0017 1.4126
12. B(C 12,C 11) 1.5085 0.003859 -0.0003 1.5082
13. B(C 13,C 12) 1.5274 -0.000268 -0.0002 1.5272
14. B(C 14,C 13) 1.4982 -0.001828 -0.0000 1.4982
15. B(C 15,C 14) 1.3871 0.004906 -0.0003 1.3868
16. B(C 16,C 15) 1.3770 -0.007709 0.0005 1.3775
17. B(C 17,C 16) 1.3863 0.003601 -0.0002 1.3861
18. B(C 18,C 17) 1.5013 -0.001120 -0.0000 1.5013
19. B(C 19,C 18) 1.5287 -0.001450 -0.0002 1.5285
20. B(C 20,C 19) 1.5029 -0.001115 0.0001 1.5030
21. B(C 21,C 20) 1.3646 -0.001710 -0.0002 1.3644
22. B(C 22,C 21) 1.4051 -0.008375 0.0007 1.4058
23. B(C 23,C 22) 1.3891 -0.000057 -0.0002 1.3889
24. B(C 24,C 23) 1.3871 -0.007240 0.0004 1.3875
25. B(C 25,C 24) 1.4114 -0.002011 0.0003 1.4117
26. B(C 26,C 25) 1.3597 -0.003225 -0.0000 1.3597
27. B(C 27,C 26) 1.4045 -0.001085 0.0004 1.4049
28. B(C 27,C 0) 1.4499 -0.002671 0.0002 1.4501
29. B(C 28,C 27) 1.3985 0.002020 -0.0009 1.3976
30. B(C 29,C 28) 1.3918 -0.009780 0.0014 1.3932
31. B(C 29,C 24) 1.4275 0.000055 -0.0001 1.4274
32. B(C 30,C 29) 1.4330 0.005147 -0.0009 1.4321
33. B(C 31,C 30) 1.4106 -0.008243 0.0018 1.4124
34. B(C 32,C 31) 1.4069 -0.017811 -0.0007 1.4061
35. B(C 32,C 5) 1.3907 -0.006387 0.0001 1.3909
36. B(C 33,C 32) 1.5183 0.000179 -0.0008 1.5175
37. B(C 33,C 28) 1.5102 -0.003704 0.0002 1.5104
38. B(C 33,C 2) 1.5216 -0.006142 -0.0001 1.5215
39. B(C 34,C 31) 1.4725 0.034202 -0.0017 1.4709
40. B(C 35,C 34) 1.4236 -0.008331 -0.0007 1.4229
41. B(C 35,C 10) 1.3862 -0.018108 0.0005 1.3867
42. B(C 35,C 6) 1.3947 0.000121 -0.0004 1.3943
43. B(C 36,C 34) 1.3918 -0.009436 0.0009 1.3928
44. B(C 37,C 36) 1.4365 0.015044 -0.0014 1.4352
45. B(C 37,C 11) 1.3886 -0.019595 0.0013 1.3899
46. B(C 38,C 37) 1.4546 0.011279 -0.0009 1.4537
47. B(C 38,C 14) 1.3946 -0.006459 0.0004 1.3950
48. B(C 39,C 38) 1.4109 -0.005171 0.0000 1.4109
49. B(C 39,C 17) 1.3966 -0.004290 0.0003 1.3969
50. B(C 40,C 39) 1.4479 0.009851 -0.0004 1.4475
51. B(C 40,C 20) 1.4079 -0.005290 0.0007 1.4085
52. B(C 41,C 40) 1.4040 0.001332 -0.0005 1.4035
53. B(C 41,C 36) 1.4355 0.006355 -0.0003 1.4352
54. B(C 42,C 41) 1.4186 0.002055 0.0007 1.4193
55. B(C 42,C 30) 1.4175 0.002486 -0.0006 1.4169
56. B(C 42,C 22) 1.4244 0.000217 0.0001 1.4245
57. B(H 43,C 0) 1.0809 -0.000246 -0.0000 1.0809
58. B(H 44,C 1) 1.0787 -0.000542 0.0000 1.0787
59. B(H 45,C 2) 1.1066 0.000604 0.0001 1.1067
60. B(H 46,C 3) 1.0911 -0.002136 0.0001 1.0912
61. B(H 47,C 3) 1.0952 0.001266 -0.0001 1.0951
62. B(H 48,C 4) 1.0935 0.006788 -0.0008 1.0927
63. B(H 49,C 4) 1.0948 -0.002169 0.0002 1.0950
64. B(H 50,C 7) 1.0906 -0.002294 -0.0001 1.0905
65. B(H 51,C 7) 1.0953 0.005446 -0.0004 1.0950
66. B(H 52,C 8) 1.0912 -0.002635 0.0002 1.0913
67. B(H 53,C 8) 1.0949 0.001366 -0.0001 1.0948
68. B(H 54,C 9) 1.0987 -0.000544 -0.0001 1.0986
69. B(H 55,C 9) 1.0886 -0.001513 0.0003 1.0889
70. B(H 56,C 12) 1.0957 -0.000179 0.0000 1.0957
71. B(H 57,C 12) 1.0900 -0.001639 0.0002 1.0903
72. B(H 58,C 13) 1.0973 0.000407 0.0001 1.0973
73. B(H 59,C 13) 1.0923 -0.000476 -0.0000 1.0923
74. B(H 60,C 15) 1.0804 -0.000388 0.0000 1.0804
75. B(H 61,C 16) 1.0808 -0.000189 0.0000 1.0809
76. B(H 62,C 18) 1.0946 -0.000226 0.0001 1.0947
77. B(H 63,C 18) 1.0940 0.000109 -0.0000 1.0940
78. B(H 64,C 19) 1.0944 -0.000215 0.0002 1.0947
79. B(H 65,C 19) 1.0937 0.000238 -0.0002 1.0935
80. B(H 66,C 21) 1.0810 -0.000480 0.0000 1.0810
81. B(H 67,C 23) 1.0797 -0.000461 0.0000 1.0798
82. B(H 68,C 25) 1.0803 -0.000092 -0.0000 1.0803
83. B(H 69,C 26) 1.0813 -0.000045 -0.0000 1.0813
84. B(H 70,C 33) 1.1033 0.002011 -0.0001 1.1032
85. A(C 1,C 0,C 27) 120.37 -0.000044 -0.01 120.36
86. A(C 27,C 0,H 43) 117.90 0.000208 -0.01 117.90
87. A(C 1,C 0,H 43) 121.61 -0.000328 0.04 121.65
88. A(C 0,C 1,C 2) 118.86 0.001094 0.01 118.87
89. A(C 0,C 1,H 44) 122.60 -0.000269 -0.02 122.58
90. A(C 2,C 1,H 44) 118.55 -0.000823 -0.01 118.54
91. A(C 33,C 2,H 45) 101.97 0.001279 -0.17 101.80
92. A(C 3,C 2,C 33) 113.88 -0.000184 0.07 113.96
93. A(C 1,C 2,H 45) 109.35 0.000741 0.07 109.42
94. A(C 1,C 2,C 33) 108.35 -0.002576 0.21 108.56
95. A(C 1,C 2,C 3) 115.42 0.004932 -0.15 115.28
96. A(C 3,C 2,H 45) 106.93 -0.004611 -0.04 106.90
97. A(C 2,C 3,C 4) 108.84 0.003652 0.03 108.88
98. A(C 4,C 3,H 46) 113.65 -0.003657 0.07 113.72
99. A(C 2,C 3,H 47) 111.21 -0.000799 0.15 111.35
100. A(C 4,C 3,H 47) 106.56 0.000520 -0.07 106.49
101. A(C 2,C 3,H 46) 108.34 -0.000756 -0.17 108.17
102. A(H 46,C 3,H 47) 108.27 0.001000 -0.01 108.26
103. A(C 3,C 4,H 48) 113.06 0.000528 0.19 113.25
104. A(C 3,C 4,H 49) 110.19 0.001271 -0.13 110.06
105. A(C 5,C 4,H 48) 117.80 0.013287 0.17 117.98
106. A(C 3,C 4,C 5) 103.10 -0.009485 0.08 103.19
107. A(H 48,C 4,H 49) 110.79 0.001407 -0.09 110.70
108. A(C 5,C 4,H 49) 101.01 -0.008454 -0.34 100.66
109. A(C 4,C 5,C 6) 118.42 -0.005465 -0.30 118.12
110. A(C 4,C 5,C 32) 124.48 -0.000088 0.44 124.93
111. A(C 6,C 5,C 32) 114.26 0.004657 0.35 114.62
112. A(C 7,C 6,C 35) 117.12 -0.001047 -0.16 116.96
113. A(C 5,C 6,C 35) 119.28 0.008931 0.18 119.46
114. A(C 5,C 6,C 7) 123.50 -0.007883 -0.10 123.40
115. A(C 6,C 7,H 51) 116.63 0.011485 -0.21 116.43
116. A(C 8,C 7,H 50) 109.42 0.001174 0.17 109.60
117. A(C 6,C 7,H 50) 109.77 -0.000815 0.05 109.82
118. A(C 6,C 7,C 8) 99.80 -0.014536 0.25 100.05
119. A(H 50,C 7,H 51) 108.95 -0.002296 0.01 108.96
120. A(C 8,C 7,H 51) 111.87 0.004087 -0.25 111.62
121. A(C 7,C 8,C 9) 112.40 0.006946 0.02 112.42
122. A(C 9,C 8,H 52) 108.58 -0.001244 -0.04 108.54
123. A(C 7,C 8,H 52) 110.90 -0.005657 0.02 110.93
124. A(C 9,C 8,H 53) 109.67 -0.001490 -0.01 109.66
125. A(H 52,C 8,H 53) 107.61 0.001394 -0.04 107.57
126. A(C 7,C 8,H 53) 107.56 -0.000129 0.05 107.60
127. A(C 8,C 9,H 55) 109.81 0.003474 -0.15 109.67
128. A(C 10,C 9,H 55) 113.55 0.000958 -0.29 113.26
129. A(C 8,C 9,C 10) 113.03 -0.002346 0.05 113.09
130. A(C 10,C 9,H 54) 105.86 0.001390 0.32 106.18
131. A(C 8,C 9,H 54) 106.79 -0.004289 0.19 106.98
132. A(H 54,C 9,H 55) 107.33 0.000454 -0.09 107.24
133. A(C 11,C 10,C 35) 118.91 -0.001236 -0.11 118.80
134. A(C 9,C 10,C 35) 116.27 -0.010746 0.01 116.27
135. A(C 9,C 10,C 11) 124.81 0.012003 0.11 124.92
136. A(C 10,C 11,C 37) 119.14 -0.005556 -0.05 119.08
137. A(C 12,C 11,C 37) 120.93 -0.001280 -0.02 120.91
138. A(C 10,C 11,C 12) 117.42 0.005960 -0.07 117.34
139. A(H 56,C 12,H 57) 107.53 0.001208 -0.05 107.48
140. A(C 13,C 12,H 57) 107.88 -0.002045 -0.01 107.88
141. A(C 11,C 12,C 13) 115.95 0.001220 -0.08 115.87
142. A(C 11,C 12,H 57) 110.26 0.001341 -0.05 110.22
143. A(C 13,C 12,H 56) 108.99 -0.000769 0.08 109.08
144. A(C 11,C 12,H 56) 105.92 -0.000885 0.10 106.02
145. A(C 12,C 13,C 14) 115.45 -0.000662 -0.08 115.37
146. A(H 58,C 13,H 59) 106.44 -0.000111 0.02 106.46
147. A(C 12,C 13,H 59) 108.60 -0.000027 0.04 108.64
148. A(C 14,C 13,H 59) 109.55 0.000644 0.07 109.62
149. A(C 14,C 13,H 58) 106.47 -0.000295 -0.01 106.47
150. A(C 12,C 13,H 58) 109.95 0.000491 -0.04 109.91
151. A(C 13,C 14,C 15) 117.73 -0.000210 0.10 117.82
152. A(C 15,C 14,C 38) 119.90 0.001108 -0.01 119.89
153. A(C 13,C 14,C 38) 122.31 -0.000880 -0.10 122.21
154. A(C 14,C 15,C 16) 120.55 -0.001412 -0.00 120.55
155. A(C 16,C 15,H 60) 120.16 0.000732 -0.00 120.15
156. A(C 14,C 15,H 60) 119.29 0.000678 0.01 119.29
157. A(C 15,C 16,H 61) 120.12 0.000870 -0.01 120.11
158. A(C 17,C 16,H 61) 119.16 0.000204 0.01 119.17
159. A(C 15,C 16,C 17) 120.69 -0.001082 0.01 120.70
160. A(C 18,C 17,C 39) 123.50 0.001489 -0.08 123.42
161. A(C 16,C 17,C 39) 119.54 0.000729 0.00 119.55
162. A(C 16,C 17,C 18) 116.95 -0.002217 0.08 117.02
163. A(C 19,C 18,H 62) 109.98 0.000404 0.07 110.05
164. A(C 19,C 18,H 63) 109.09 -0.000269 -0.06 109.03
165. A(H 62,C 18,H 63) 106.29 -0.000021 0.01 106.30
166. A(C 17,C 18,H 63) 107.54 -0.000146 0.03 107.57
167. A(C 17,C 18,H 62) 107.53 0.000035 0.04 107.57
168. A(C 17,C 18,C 19) 115.97 -0.000011 -0.09 115.88
169. A(C 20,C 19,H 65) 107.92 0.000277 0.11 108.03
170. A(C 20,C 19,H 64) 107.27 -0.000118 -0.07 107.19
171. A(C 18,C 19,C 20) 115.94 -0.000265 -0.03 115.90
172. A(C 18,C 19,H 64) 109.29 -0.000160 -0.02 109.27
173. A(H 64,C 19,H 65) 106.17 -0.000225 0.01 106.18
174. A(C 18,C 19,H 65) 109.80 0.000478 0.00 109.81
175. A(C 19,C 20,C 21) 116.81 -0.004449 0.06 116.87
176. A(C 21,C 20,C 40) 119.82 0.002020 -0.02 119.80
177. A(C 19,C 20,C 40) 123.36 0.002427 -0.03 123.33
178. A(C 20,C 21,C 22) 122.16 0.000094 0.00 122.16
179. A(C 22,C 21,H 66) 118.20 0.000035 -0.01 118.19
180. A(C 20,C 21,H 66) 119.63 -0.000135 0.01 119.64
181. A(C 21,C 22,C 23) 119.93 -0.005280 0.03 119.97
182. A(C 23,C 22,C 42) 121.02 0.004517 -0.05 120.97
183. A(C 21,C 22,C 42) 118.96 0.000726 0.02 118.98
184. A(C 22,C 23,C 24) 120.58 -0.001082 0.01 120.59
185. A(C 24,C 23,H 67) 119.86 0.000663 0.01 119.87
186. A(C 22,C 23,H 67) 119.40 0.000323 0.03 119.43
187. A(C 23,C 24,C 29) 119.62 0.000085 -0.01 119.61
188. A(C 23,C 24,C 25) 120.69 -0.001812 -0.00 120.69
189. A(C 25,C 24,C 29) 119.50 0.001629 0.01 119.51
190. A(C 24,C 25,C 26) 120.43 -0.001109 -0.01 120.42
191. A(C 26,C 25,H 68) 120.92 0.000385 0.02 120.94
192. A(C 24,C 25,H 68) 118.56 0.000662 -0.00 118.56
193. A(C 25,C 26,C 27) 120.43 -0.000447 0.01 120.44
194. A(C 27,C 26,H 69) 119.38 0.001364 -0.04 119.34
195. A(C 25,C 26,H 69) 120.18 -0.000927 0.03 120.22
196. A(C 26,C 27,C 28) 119.45 -0.000679 0.04 119.49
197. A(C 0,C 27,C 28) 118.55 -0.004002 0.09 118.64
198. A(C 0,C 27,C 26) 121.94 0.004632 -0.11 121.83
199. A(C 29,C 28,C 33) 121.90 -0.003226 -0.10 121.80
200. A(C 27,C 28,C 33) 117.02 0.001741 0.16 117.19
201. A(C 27,C 28,C 29) 120.73 0.001167 -0.02 120.70
202. A(C 28,C 29,C 30) 120.83 -0.001772 0.02 120.85
203. A(C 24,C 29,C 30) 120.33 0.002494 -0.02 120.31
204. A(C 24,C 29,C 28) 118.29 -0.001032 -0.00 118.29
205. A(C 31,C 30,C 42) 119.75 -0.001892 -0.00 119.75
206. A(C 29,C 30,C 42) 118.45 -0.003327 0.04 118.48
207. A(C 29,C 30,C 31) 121.20 0.005171 -0.06 121.14
208. A(C 32,C 31,C 34) 121.55 0.005561 -0.03 121.52
209. A(C 30,C 31,C 34) 118.03 0.000513 -0.04 117.99
210. A(C 30,C 31,C 32) 119.55 -0.006335 0.06 119.61
211. A(C 31,C 32,C 33) 123.06 0.006448 -0.02 123.04
212. A(C 5,C 32,C 33) 117.88 0.003714 0.29 118.18
213. A(C 5,C 32,C 31) 111.85 -0.014144 0.17 112.02
214. A(C 28,C 33,C 32) 112.78 -0.000438 0.04 112.82
215. A(C 2,C 33,C 32) 109.13 -0.003002 -0.30 108.83
216. A(C 2,C 33,C 28) 105.98 -0.002250 0.13 106.10
217. A(C 32,C 33,H 70) 108.86 -0.000991 0.01 108.87
218. A(C 28,C 33,H 70) 108.11 0.002303 -0.07 108.04
219. A(C 2,C 33,H 70) 112.01 0.004548 0.19 112.21
220. A(C 35,C 34,C 36) 117.19 -0.004093 -0.04 117.15
221. A(C 31,C 34,C 36) 121.23 -0.002996 0.06 121.29
222. A(C 31,C 34,C 35) 121.53 0.007151 0.00 121.53
223. A(C 10,C 35,C 34) 122.49 0.007713 0.15 122.64
224. A(C 6,C 35,C 34) 110.81 -0.020899 0.09 110.90
225. A(C 6,C 35,C 10) 124.08 0.012129 -0.05 124.03
226. A(C 37,C 36,C 41) 120.23 -0.002680 0.02 120.25
227. A(C 34,C 36,C 41) 119.39 -0.001462 0.00 119.39
228. A(C 34,C 36,C 37) 120.20 0.003934 -0.04 120.16
229. A(C 36,C 37,C 38) 118.65 -0.000756 0.03 118.68
230. A(C 11,C 37,C 38) 121.29 0.002343 -0.02 121.27
231. A(C 11,C 37,C 36) 119.88 -0.001680 0.05 119.93
232. A(C 37,C 38,C 39) 120.27 0.000172 -0.02 120.25
233. A(C 14,C 38,C 39) 119.35 0.000392 0.01 119.36
234. A(C 14,C 38,C 37) 120.31 -0.000602 0.02 120.33
235. A(C 38,C 39,C 40) 120.12 0.001044 -0.01 120.11
236. A(C 17,C 39,C 40) 119.94 -0.001322 0.05 119.99
237. A(C 17,C 39,C 38) 119.82 0.000252 -0.02 119.80
238. A(C 39,C 40,C 41) 119.95 0.002282 0.00 119.95
239. A(C 20,C 40,C 41) 119.79 -0.000006 0.01 119.80
240. A(C 20,C 40,C 39) 120.18 -0.002284 -0.01 120.17
241. A(C 40,C 41,C 42) 120.47 -0.003017 0.04 120.51
242. A(C 36,C 41,C 42) 118.94 0.003016 -0.04 118.90
243. A(C 36,C 41,C 40) 120.47 -0.000063 -0.01 120.47
244. A(C 30,C 42,C 41) 121.95 0.002707 0.03 121.98
245. A(C 22,C 42,C 41) 118.62 0.000086 -0.06 118.56
246. A(C 22,C 42,C 30) 119.41 -0.002810 0.02 119.43
247. D(C 2,C 1,C 0,C 27) 0.32 0.000710 -0.28 0.04
248. D(H 44,C 1,C 0,C 27) -179.73 0.002773 -0.61 -180.33
249. D(H 44,C 1,C 0,H 43) -3.76 -0.000023 -0.33 -4.09
250. D(C 2,C 1,C 0,H 43) 176.29 -0.002085 -0.00 176.28
251. D(C 3,C 2,C 1,H 44) -10.02 0.003437 0.44 -9.58
252. D(C 33,C 2,C 1,C 0) 40.88 0.003928 -0.03 40.85
253. D(C 33,C 2,C 1,H 44) -139.07 0.001950 0.28 -138.79
254. D(H 45,C 2,C 1,H 44) 110.56 0.001383 0.35 110.90
255. D(H 45,C 2,C 1,C 0) -69.49 0.003362 0.03 -69.46
256. D(C 3,C 2,C 1,C 0) 169.93 0.005415 0.13 170.07
257. D(H 46,C 3,C 2,C 33) 169.25 -0.002972 -0.49 168.76
258. D(C 4,C 3,C 2,C 33) -66.72 -0.005650 -0.49 -67.20
259. D(C 4,C 3,C 2,C 1) 167.00 -0.006240 -0.72 166.28
260. D(H 47,C 3,C 2,C 33) 50.37 -0.003251 -0.46 49.91
261. D(H 46,C 3,C 2,C 1) 42.96 -0.003562 -0.73 42.24
262. D(H 47,C 3,C 2,H 45) 162.21 -0.004566 -0.66 161.55
263. D(C 4,C 3,C 2,H 45) 45.12 -0.006965 -0.69 44.43
264. D(H 47,C 3,C 2,C 1) -75.91 -0.003841 -0.70 -76.61
265. D(H 46,C 3,C 2,H 45) -78.92 -0.004287 -0.69 -79.61
266. D(H 48,C 4,C 3,C 2) -69.23 -0.003574 -1.06 -70.29
267. D(C 5,C 4,C 3,C 2) 59.06 0.006582 -0.65 58.41
268. D(H 48,C 4,C 3,H 47) 170.76 -0.004894 -1.21 169.55
269. D(H 49,C 4,C 3,C 2) 166.18 -0.006794 -1.01 165.17
270. D(H 49,C 4,C 3,H 46) -72.99 -0.007561 -1.15 -74.14
271. D(H 49,C 4,C 3,H 47) 46.17 -0.008114 -1.17 45.00
272. D(C 5,C 4,C 3,H 46) 179.88 0.005815 -0.79 179.09
273. D(C 5,C 4,C 3,H 47) -60.96 0.005262 -0.80 -61.76
274. D(H 48,C 4,C 3,H 46) 51.60 -0.004341 -1.19 50.40
275. D(C 6,C 5,C 4,H 48) -81.74 -0.001235 0.38 -81.36
276. D(C 6,C 5,C 4,H 49) 39.02 0.001538 0.08 39.10
277. D(C 6,C 5,C 4,C 3) 152.99 -0.002982 -0.07 152.92
278. D(C 32,C 5,C 4,H 48) 78.07 -0.003485 2.03 80.10
279. D(C 32,C 5,C 4,H 49) -161.17 -0.000712 1.73 -159.44
280. D(C 32,C 5,C 4,C 3) -47.20 -0.005232 1.58 -45.62
281. D(C 35,C 6,C 5,C 4) 105.23 -0.023053 2.41 107.64
282. D(C 35,C 6,C 5,C 32) -56.59 -0.020334 0.88 -55.70
283. D(C 7,C 6,C 5,C 4) -78.63 -0.023035 4.09 -74.54
284. D(C 7,C 6,C 5,C 32) 119.56 -0.020316 2.56 122.11
285. D(H 51,C 7,C 6,C 35) 64.60 -0.002645 -0.07 64.53
286. D(H 50,C 7,C 6,C 5) 12.87 0.002110 -1.87 11.00
287. D(C 8,C 7,C 6,C 35) -56.03 -0.003405 0.17 -55.86
288. D(C 8,C 7,C 6,C 5) 127.75 -0.003788 -1.51 126.24
289. D(H 51,C 7,C 6,C 5) -111.62 -0.003028 -1.75 -113.38
290. D(H 50,C 7,C 6,C 35) -170.91 0.002493 -0.18 -171.09
291. D(H 53,C 8,C 7,H 51) -178.08 -0.003269 -0.04 -178.12
292. D(H 53,C 8,C 7,H 50) 61.09 -0.003833 -0.00 61.08
293. D(H 52,C 8,C 7,H 51) 64.50 -0.001735 -0.04 64.47
294. D(H 52,C 8,C 7,C 6) -171.48 0.005034 -0.25 -171.72
295. D(H 52,C 8,C 7,H 50) -56.33 -0.002299 0.00 -56.33
296. D(C 9,C 8,C 7,H 51) -57.26 -0.000942 -0.01 -57.27
297. D(H 53,C 8,C 7,C 6) -54.06 0.003500 -0.25 -54.31
298. D(C 9,C 8,C 7,H 50) -178.10 -0.001506 0.03 -178.07
299. D(C 9,C 8,C 7,C 6) 66.76 0.005827 -0.22 66.54
300. D(H 55,C 9,C 8,H 53) -49.71 -0.001931 1.61 -48.10
301. D(H 55,C 9,C 8,C 7) -169.30 -0.005240 1.54 -167.76
302. D(H 55,C 9,C 8,H 52) 67.62 -0.001811 1.53 69.15
303. D(H 54,C 9,C 8,H 52) -48.44 -0.001773 1.61 -46.84
304. D(H 54,C 9,C 8,H 53) -165.77 -0.001892 1.68 -164.09
305. D(C 10,C 9,C 8,H 53) 78.22 0.000354 1.14 79.36
306. D(H 54,C 9,C 8,C 7) 74.63 -0.005202 1.62 76.25
307. D(C 10,C 9,C 8,H 52) -164.45 0.000473 1.07 -163.39
308. D(C 10,C 9,C 8,C 7) -41.38 -0.002956 1.08 -40.30
309. D(C 11,C 10,C 9,C 8) 177.96 -0.006085 -0.59 177.37
310. D(C 11,C 10,C 9,H 54) 61.40 -0.000514 -1.06 60.34
311. D(C 35,C 10,C 9,H 55) 125.06 -0.003670 -2.09 122.97
312. D(C 35,C 10,C 9,C 8) -0.89 -0.007275 -1.69 -2.58
313. D(C 11,C 10,C 9,H 55) -56.09 -0.002480 -0.99 -57.08
314. D(C 35,C 10,C 9,H 54) -117.45 -0.001704 -2.16 -119.60
315. D(C 37,C 11,C 10,C 35) -8.06 -0.000996 -1.13 -9.19
316. D(C 37,C 11,C 10,C 9) 173.12 -0.002120 -2.29 170.83
317. D(C 12,C 11,C 10,C 35) -170.23 0.002207 -0.73 -170.96
318. D(C 12,C 11,C 10,C 9) 10.95 0.001083 -1.89 9.07
319. D(H 57,C 12,C 11,C 37) 142.77 -0.000020 0.10 142.87
320. D(H 57,C 12,C 11,C 10) -55.39 -0.004052 -0.33 -55.73
321. D(H 56,C 12,C 11,C 37) -101.18 0.001582 0.08 -101.11
322. D(H 56,C 12,C 11,C 10) 60.66 -0.002450 -0.36 60.30
323. D(C 13,C 12,C 11,C 37) 19.83 0.000709 0.20 20.04
324. D(C 13,C 12,C 11,C 10) -178.33 -0.003323 -0.23 -178.56
325. D(H 59,C 13,C 12,H 56) -26.51 -0.000642 -1.02 -27.52
326. D(H 58,C 13,C 12,H 57) -26.13 -0.000858 -1.06 -27.19
327. D(H 58,C 13,C 12,H 56) -142.60 -0.000764 -1.05 -143.65
328. D(H 58,C 13,C 12,C 11) 98.05 0.000147 -1.18 96.86
329. D(H 59,C 13,C 12,C 11) -145.86 0.000269 -1.15 -147.01
330. D(C 14,C 13,C 12,H 57) -146.59 -0.000384 -0.97 -147.55
331. D(C 14,C 13,C 12,H 56) 96.94 -0.000290 -0.95 95.99
332. D(H 59,C 13,C 12,H 57) 89.97 -0.000736 -1.03 88.93
333. D(C 14,C 13,C 12,C 11) -22.41 0.000622 -1.09 -23.50
334. D(C 38,C 14,C 13,H 58) -107.97 -0.001731 1.47 -106.50
335. D(C 38,C 14,C 13,H 59) 137.31 -0.001761 1.41 138.72
336. D(C 15,C 14,C 13,H 58) 69.13 -0.001273 1.35 70.48
337. D(C 15,C 14,C 13,H 59) -45.59 -0.001302 1.29 -44.30
338. D(C 38,C 14,C 13,C 12) 14.36 -0.001753 1.36 15.72
339. D(C 15,C 14,C 13,C 12) -168.54 -0.001294 1.24 -167.30
340. D(H 60,C 15,C 14,C 38) 179.35 0.000154 0.12 179.46
341. D(H 60,C 15,C 14,C 13) 2.17 -0.000234 0.24 2.41
342. D(C 16,C 15,C 14,C 38) -1.51 0.000040 0.12 -1.39
343. D(C 16,C 15,C 14,C 13) -178.69 -0.000349 0.24 -178.44
344. D(H 61,C 16,C 15,C 14) -179.02 -0.000195 0.00 -179.02
345. D(C 17,C 16,C 15,H 60) -178.08 -0.000027 0.08 -178.00
346. D(C 17,C 16,C 15,C 14) 2.79 0.000089 0.08 2.86
347. D(H 61,C 16,C 15,H 60) 0.11 -0.000311 0.01 0.12
348. D(C 39,C 17,C 16,H 61) -178.76 0.000066 -0.11 -178.87
349. D(C 39,C 17,C 16,C 15) -0.55 -0.000203 -0.18 -0.74
350. D(C 18,C 17,C 16,H 61) 2.20 0.000016 0.02 2.22
351. D(C 18,C 17,C 16,C 15) -179.59 -0.000254 -0.05 -179.64
352. D(H 63,C 18,C 17,C 39) 135.31 -0.000410 1.22 136.53
353. D(H 62,C 18,C 17,C 39) -110.59 -0.000488 1.27 -109.33
354. D(H 62,C 18,C 17,C 16) 68.40 -0.000445 1.13 69.54
355. D(H 63,C 18,C 17,C 16) -45.69 -0.000367 1.08 -44.61
356. D(C 19,C 18,C 17,C 39) 12.94 0.000062 1.33 14.27
357. D(C 19,C 18,C 17,C 16) -168.06 0.000105 1.20 -166.87
358. D(H 65,C 19,C 18,H 63) 106.02 0.000303 -2.68 103.34
359. D(H 65,C 19,C 18,C 17) -132.43 -0.000108 -2.75 -135.18
360. D(H 64,C 19,C 18,H 63) -10.05 0.000395 -2.69 -12.74
361. D(H 64,C 19,C 18,H 62) -126.26 0.000347 -2.71 -128.97
362. D(H 64,C 19,C 18,C 17) 111.49 -0.000016 -2.76 108.74
363. D(C 20,C 19,C 18,H 63) -131.38 0.000863 -2.55 -133.93
364. D(H 65,C 19,C 18,H 62) -10.18 0.000255 -2.70 -12.88
365. D(C 20,C 19,C 18,H 62) 112.41 0.000815 -2.57 109.84
366. D(C 20,C 19,C 18,C 17) -9.83 0.000452 -2.62 -12.45
367. D(C 40,C 20,C 19,H 65) 126.32 0.000286 2.64 128.96
368. D(C 40,C 20,C 19,H 64) -119.67 0.000101 2.68 -116.99
369. D(C 40,C 20,C 19,C 18) 2.73 -0.000378 2.57 5.30
370. D(C 21,C 20,C 19,H 65) -54.49 0.000121 2.19 -52.30
371. D(C 21,C 20,C 19,H 64) 59.52 -0.000064 2.23 61.75
372. D(C 21,C 20,C 19,C 18) -178.07 -0.000543 2.12 -175.95
373. D(C 22,C 21,C 20,C 19) 177.00 -0.000834 0.60 177.60
374. D(H 66,C 21,C 20,C 40) 177.53 -0.000679 0.03 177.56
375. D(H 66,C 21,C 20,C 19) -1.70 -0.000526 0.46 -1.23
376. D(C 22,C 21,C 20,C 40) -3.78 -0.000987 0.17 -3.61
377. D(C 42,C 22,C 21,H 66) -177.40 0.000464 0.36 -177.03
378. D(C 42,C 22,C 21,C 20) 3.89 0.000770 0.23 4.11
379. D(C 23,C 22,C 21,H 66) 5.89 0.001025 0.34 6.22
380. D(C 23,C 22,C 21,C 20) -172.83 0.001331 0.20 -172.63
381. D(H 67,C 23,C 22,C 42) 179.65 0.000471 0.21 179.86
382. D(H 67,C 23,C 22,C 21) -3.70 -0.000238 0.24 -3.46
383. D(C 24,C 23,C 22,C 42) -4.92 -0.000902 0.09 -4.83
384. D(C 24,C 23,C 22,C 21) 171.72 -0.001611 0.12 171.84
385. D(C 29,C 24,C 23,H 67) -177.60 -0.000389 0.04 -177.55
386. D(C 29,C 24,C 23,C 22) 7.00 0.001007 0.15 7.15
387. D(C 25,C 24,C 23,H 67) 7.42 0.000834 -0.01 7.41
388. D(C 25,C 24,C 23,C 22) -167.98 0.002229 0.10 -167.89
389. D(H 68,C 25,C 24,C 29) 174.70 -0.000751 0.01 174.71
390. D(H 68,C 25,C 24,C 23) -10.31 -0.002049 0.07 -10.25
391. D(C 26,C 25,C 24,C 29) -8.69 -0.001928 0.19 -8.50
392. D(C 26,C 25,C 24,C 23) 166.30 -0.003225 0.24 166.54
393. D(H 69,C 26,C 25,H 68) 3.62 0.000587 0.14 3.76
394. D(H 69,C 26,C 25,C 24) -172.91 0.001784 -0.04 -172.95
395. D(C 27,C 26,C 25,H 68) -177.32 -0.000119 0.22 -177.10
396. D(C 27,C 26,C 25,C 24) 6.14 0.001078 0.05 6.19
397. D(C 28,C 27,C 26,H 69) -177.35 -0.000161 -0.13 -177.47
398. D(C 28,C 27,C 26,C 25) 3.59 0.000562 -0.21 3.38
399. D(C 0,C 27,C 26,H 69) 5.50 0.001138 -0.67 4.83
400. D(C 0,C 27,C 26,C 25) -173.56 0.001860 -0.76 -174.32
401. D(C 28,C 27,C 0,H 43) 164.93 0.000561 -0.10 164.83
402. D(C 28,C 27,C 0,C 1) -18.96 -0.002153 0.17 -18.79
403. D(C 26,C 27,C 0,H 43) -17.90 -0.000638 0.44 -17.45
404. D(C 26,C 27,C 0,C 1) 158.22 -0.003352 0.71 158.93
405. D(C 33,C 28,C 27,C 26) 175.73 0.000987 -0.22 175.50
406. D(C 33,C 28,C 27,C 0) -7.03 -0.000024 0.30 -6.72
407. D(C 29,C 28,C 27,C 26) -10.92 -0.002254 0.15 -10.77
408. D(C 29,C 28,C 27,C 0) 166.32 -0.003265 0.68 167.00
409. D(C 30,C 29,C 28,C 33) 9.78 0.000641 0.45 10.24
410. D(C 30,C 29,C 28,C 27) -163.24 0.003689 0.04 -163.20
411. D(C 24,C 29,C 28,C 33) -178.73 -0.001508 0.49 -178.24
412. D(C 24,C 29,C 28,C 27) 8.25 0.001541 0.08 8.33
413. D(C 30,C 29,C 24,C 25) 172.98 -0.002007 -0.20 172.78
414. D(C 30,C 29,C 24,C 23) -2.06 -0.000627 -0.26 -2.32
415. D(C 28,C 29,C 24,C 25) 1.45 0.000504 -0.24 1.22
416. D(C 28,C 29,C 24,C 23) -173.59 0.001885 -0.30 -173.89
417. D(C 42,C 30,C 29,C 28) 166.42 -0.002635 0.17 166.59
418. D(C 42,C 30,C 29,C 24) -4.89 -0.000135 0.13 -4.76
419. D(C 31,C 30,C 29,C 28) -4.65 -0.002087 0.41 -4.24
420. D(C 31,C 30,C 29,C 24) -175.97 0.000413 0.38 -175.59
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000461 0.00 -3.60
422. D(C 34,C 31,C 30,C 29) 167.36 -0.001131 -0.23 167.13
423. D(C 32,C 31,C 30,C 42) -173.14 0.000498 -0.06 -173.21
424. D(C 32,C 31,C 30,C 29) -2.18 -0.000172 -0.30 -2.48
425. D(C 33,C 32,C 31,C 34) -165.29 0.004988 -0.74 -166.03
426. D(C 33,C 32,C 31,C 30) 3.87 0.003392 -0.68 3.20
427. D(C 5,C 32,C 31,C 34) -15.70 -0.002267 0.21 -15.49
428. D(C 5,C 32,C 31,C 30) 153.46 -0.003863 0.28 153.74
429. D(C 33,C 32,C 5,C 6) -165.74 -0.000174 -0.00 -165.74
430. D(C 33,C 32,C 5,C 4) 33.71 0.003773 -1.49 32.23
431. D(C 31,C 32,C 5,C 6) 42.95 0.005368 -0.78 42.17
432. D(C 31,C 32,C 5,C 4) -117.60 0.009314 -2.27 -119.87
433. D(H 70,C 33,C 32,C 5) 92.96 0.006366 0.50 93.46
434. D(C 28,C 33,C 32,C 31) 0.82 -0.004245 1.41 2.23
435. D(C 28,C 33,C 32,C 5) -147.06 0.008307 0.45 -146.61
436. D(C 2,C 33,C 32,C 5) -29.57 0.003276 0.44 -29.12
437. D(H 70,C 33,C 28,C 29) 112.77 0.001918 -1.28 111.49
438. D(H 70,C 33,C 28,C 27) -73.96 -0.001045 -0.89 -74.86
439. D(C 32,C 33,C 28,C 29) -7.64 0.001870 -1.28 -8.91
440. D(C 32,C 33,C 28,C 27) 165.63 -0.001094 -0.89 164.74
441. D(C 2,C 33,C 28,C 29) -126.98 0.007235 -1.02 -128.00
442. D(C 2,C 33,C 28,C 27) 46.29 0.004271 -0.63 45.66
443. D(H 70,C 33,C 2,H 45) 171.75 -0.000119 0.66 172.41
444. D(H 70,C 33,C 2,C 3) -73.45 -0.004884 0.54 -72.91
445. D(H 70,C 33,C 2,C 1) 56.46 -0.000542 0.59 57.05
446. D(C 32,C 33,C 2,H 45) -67.63 -0.000469 0.60 -67.04
447. D(C 32,C 33,C 2,C 3) 47.17 -0.005233 0.47 47.64
448. D(C 2,C 33,C 32,C 31) 118.32 -0.009276 1.40 119.72
449. D(C 32,C 33,C 2,C 1) 177.08 -0.000891 0.52 177.60
450. D(C 28,C 33,C 2,H 45) 54.08 -0.003961 0.56 54.64
451. D(C 28,C 33,C 2,C 3) 168.88 -0.008726 0.44 169.32
452. D(H 70,C 33,C 32,C 31) -119.15 -0.006186 1.46 -117.69
453. D(C 28,C 33,C 2,C 1) -61.21 -0.004384 0.49 -60.72
454. D(C 36,C 34,C 31,C 32) 178.29 -0.001596 0.06 178.35
455. D(C 36,C 34,C 31,C 30) 8.96 0.000705 -0.02 8.95
456. D(C 35,C 34,C 31,C 32) -4.40 -0.000086 0.67 -3.73
457. D(C 35,C 34,C 31,C 30) -173.72 0.002215 0.59 -173.13
458. D(C 10,C 35,C 34,C 31) -166.50 0.000490 -1.12 -167.62
459. D(C 6,C 35,C 34,C 36) 173.21 0.000238 -0.02 173.19
460. D(C 6,C 35,C 34,C 31) -4.20 -0.001227 -0.60 -4.81
461. D(C 34,C 35,C 10,C 11) -5.66 -0.002561 1.32 -4.33
462. D(C 34,C 35,C 10,C 9) 173.26 -0.001275 2.38 175.64
463. D(C 6,C 35,C 10,C 11) -165.59 0.005304 0.69 -164.90
464. D(C 6,C 35,C 10,C 9) 13.33 0.006590 1.75 15.08
465. D(C 34,C 35,C 6,C 7) -143.04 0.006384 -1.66 -144.70
466. D(C 34,C 35,C 6,C 5) 33.35 0.006105 -0.06 33.28
467. D(C 10,C 35,C 6,C 7) 18.92 0.003560 -1.08 17.83
468. D(C 10,C 35,C 34,C 36) 10.92 0.001954 -0.54 10.37
469. D(C 10,C 35,C 6,C 5) -164.69 0.003281 0.51 -164.18
470. D(C 41,C 36,C 34,C 35) 172.44 -0.002028 -0.55 171.89
471. D(C 41,C 36,C 34,C 31) -10.14 -0.000289 0.03 -10.11
472. D(C 37,C 36,C 34,C 35) -2.66 0.000892 -0.37 -3.03
473. D(C 37,C 36,C 34,C 31) 174.76 0.002631 0.21 174.97
474. D(C 38,C 37,C 36,C 34) 174.16 -0.002783 -0.20 173.96
475. D(C 11,C 37,C 36,C 41) 174.26 -0.001031 0.71 174.97
476. D(C 11,C 37,C 36,C 34) -10.68 -0.003913 0.52 -10.16
477. D(C 38,C 37,C 11,C 12) -7.36 -0.001156 0.54 -6.82
478. D(C 38,C 37,C 11,C 10) -168.89 0.000882 0.99 -167.89
479. D(C 36,C 37,C 11,C 12) 177.61 0.000164 -0.20 177.41
480. D(C 38,C 37,C 36,C 41) -0.90 0.000098 -0.01 -0.91
481. D(C 36,C 37,C 11,C 10) 16.08 0.002202 0.25 16.33
482. D(C 39,C 38,C 37,C 36) -3.99 -0.000041 0.06 -3.94
483. D(C 39,C 38,C 37,C 11) -179.08 0.001310 -0.68 -179.76
484. D(C 14,C 38,C 37,C 36) 172.85 -0.000833 0.40 173.25
485. D(C 14,C 38,C 37,C 11) -2.24 0.000519 -0.34 -2.58
486. D(C 39,C 38,C 14,C 15) -1.93 -0.000259 -0.21 -2.14
487. D(C 39,C 38,C 14,C 13) 175.11 0.000171 -0.33 174.79
488. D(C 37,C 38,C 14,C 15) -178.80 0.000531 -0.55 -179.35
489. D(C 37,C 38,C 14,C 13) -1.76 0.000961 -0.66 -2.43
490. D(C 40,C 39,C 38,C 14) -171.93 0.000711 -0.25 -172.18
491. D(C 17,C 39,C 38,C 37) -179.00 -0.000600 0.44 -178.56
492. D(C 17,C 39,C 38,C 14) 4.12 0.000214 0.10 4.22
493. D(C 40,C 39,C 17,C 18) -7.86 -0.000417 0.30 -7.56
494. D(C 40,C 39,C 17,C 16) 173.17 -0.000434 0.44 173.60
495. D(C 38,C 39,C 17,C 18) 176.08 -0.000015 -0.04 176.04
496. D(C 40,C 39,C 38,C 37) 4.94 -0.000103 0.10 5.04
497. D(C 38,C 39,C 17,C 16) -2.90 -0.000032 0.10 -2.80
498. D(C 41,C 40,C 20,C 21) 0.18 -0.000009 -0.42 -0.24
499. D(C 41,C 40,C 20,C 19) 179.35 -0.000229 -0.87 178.47
500. D(C 39,C 40,C 20,C 21) -176.47 0.000079 -0.53 -177.00
501. D(C 39,C 40,C 20,C 19) 2.70 -0.000140 -0.99 1.71
502. D(C 41,C 40,C 39,C 38) -0.93 0.000219 -0.30 -1.24
503. D(C 41,C 40,C 39,C 17) -176.98 0.000654 -0.64 -177.63
504. D(C 20,C 40,C 39,C 38) 175.71 0.000053 -0.19 175.52
505. D(C 20,C 40,C 39,C 17) -0.35 0.000488 -0.53 -0.87
506. D(C 42,C 41,C 40,C 39) 179.87 0.000671 0.39 180.26
507. D(C 42,C 41,C 40,C 20) 3.22 0.000913 0.27 3.49
508. D(C 36,C 41,C 40,C 39) -4.01 -0.000347 0.35 -3.66
509. D(C 36,C 41,C 40,C 20) 179.34 -0.000105 0.24 179.58
510. D(C 42,C 41,C 36,C 37) -178.90 -0.001340 -0.23 -179.13
511. D(C 42,C 41,C 36,C 34) 6.00 0.001251 -0.05 5.95
512. D(C 40,C 41,C 36,C 37) 4.91 -0.000108 -0.19 4.72
513. D(C 40,C 41,C 36,C 34) -170.19 0.002484 -0.01 -170.20
514. D(C 30,C 42,C 41,C 36) -0.79 -0.000722 0.03 -0.76
515. D(C 22,C 42,C 41,C 40) -3.04 -0.001068 0.12 -2.92
516. D(C 22,C 42,C 41,C 36) -179.22 0.000048 0.15 -179.07
517. D(C 41,C 42,C 30,C 31) -0.26 0.000893 -0.01 -0.28
518. D(C 41,C 42,C 30,C 29) -171.47 0.000781 0.23 -171.25
519. D(C 22,C 42,C 30,C 31) 178.16 0.000161 -0.14 178.02
520. D(C 22,C 42,C 30,C 29) 6.95 0.000049 0.10 7.05
521. D(C 41,C 42,C 22,C 23) 176.26 -0.000629 -0.33 175.93
522. D(C 41,C 42,C 22,C 21) -0.42 0.000272 -0.36 -0.79
523. D(C 30,C 42,C 22,C 23) -2.22 0.000034 -0.21 -2.43
524. D(C 30,C 42,C 41,C 40) 175.39 -0.001839 -0.00 175.39
525. D(C 30,C 42,C 22,C 21) -178.90 0.000936 -0.25 -179.14
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 34 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.926640 -2.277841 4.560832
C 5.854063 -1.506060 3.482382
C 7.119131 -0.957103 2.900184
C 6.972546 -0.286173 1.544762
C 8.239010 0.506363 1.248121
C 9.328229 -0.547761 1.303889
C 10.529653 -0.330494 0.523144
C 10.587441 -0.486027 -0.951523
C 11.162211 0.879706 -1.341476
C 12.605102 1.071221 -0.846594
C 12.829111 0.531762 0.532317
C 14.069866 0.528267 1.207791
C 15.204427 1.295579 0.576271
C 16.538906 1.241230 1.316820
C 16.448446 0.933496 2.780256
C 17.581133 1.133309 3.555078
C 17.570043 0.838316 4.900582
C 16.447642 0.281678 5.493676
C 16.522282 0.000920 6.966678
C 15.413825 -0.886087 7.533026
C 14.239526 -1.126910 6.626451
C 13.199573 -1.844970 7.140943
C 12.026109 -2.092783 6.407342
C 10.936529 -2.694783 7.023633
C 9.718839 -2.793347 6.365681
C 8.550290 -3.167036 7.064128
C 7.325983 -3.001976 6.495962
C 7.211883 -2.579927 5.160732
C 8.367318 -2.398187 4.395790
C 9.625708 -2.411802 4.993478
C 10.768407 -1.883174 4.311158
C 10.673185 -1.414603 2.982263
C 9.449961 -1.514475 2.296287
C 8.182000 -2.045134 2.939013
C 11.794294 -0.628566 2.445179
C 11.718732 0.001125 1.171528
C 12.991979 -0.505381 3.145090
C 14.107124 0.176063 2.551951
C 15.295291 0.402555 3.358460
C 15.311652 0.032302 4.719853
C 14.185948 -0.673744 5.293947
C 13.065503 -0.967729 4.501783
C 11.953062 -1.654735 5.053838
H 5.038976 -2.649556 5.052926
H 4.918298 -1.262724 3.004040
H 7.543338 -0.201631 3.588732
H 6.067457 0.323038 1.562491
H 6.873062 -1.025122 0.742750
H 8.350726 1.392506 1.877535
H 8.273566 0.777903 0.187847
H 9.578544 -0.586828 -1.352846
H 11.204815 -1.306792 -1.331198
H 11.145714 1.014957 -2.424273
H 10.517359 1.647896 -0.902621
H 13.253693 0.486554 -1.513202
H 12.892656 2.116180 -0.951633
H 14.869607 2.337230 0.517745
H 15.372835 0.947961 -0.443266
H 17.180163 0.467967 0.875275
H 17.056970 2.192062 1.173325
H 18.471641 1.536954 3.095299
H 18.451957 1.011629 5.500957
H 16.534940 0.964164 7.486631
H 17.490673 -0.467734 7.165061
H 15.830310 -1.865174 7.790440
H 15.038587 -0.459484 8.467356
H 13.260417 -2.225428 8.150991
H 11.020555 -3.019430 8.050003
H 8.648433 -3.535617 8.074849
H 6.429527 -3.181543 7.073260
H 7.865269 -2.956533 2.404221
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.199727 -4.304495 8.618723
1 C 6.0000 0 12.011 11.062575 -2.846040 6.580749
2 C 6.0000 0 12.011 13.453207 -1.808663 5.480554
3 C 6.0000 0 12.011 13.176202 -0.540789 2.919177
4 C 6.0000 0 12.011 15.569472 0.956886 2.358607
5 C 6.0000 0 12.011 17.627798 -1.035118 2.463994
6 C 6.0000 0 12.011 19.898160 -0.624542 0.988599
7 C 6.0000 0 12.011 20.007364 -0.918458 -1.798118
8 C 6.0000 0 12.011 21.093522 1.662403 -2.535023
9 C 6.0000 0 12.011 23.820191 2.024315 -1.599831
10 C 6.0000 0 12.011 24.243506 1.004885 1.005933
11 C 6.0000 0 12.011 26.588193 0.998280 2.282394
12 C 6.0000 0 12.011 28.732203 2.448290 1.088995
13 C 6.0000 0 12.011 31.254003 2.345584 2.488428
14 C 6.0000 0 12.011 31.083057 1.764052 5.253922
15 C 6.0000 0 12.011 33.223526 2.141644 6.718124
16 C 6.0000 0 12.011 33.202570 1.584187 9.260757
17 C 6.0000 0 12.011 31.081539 0.532294 10.381544
18 C 6.0000 0 12.011 31.222588 0.001738 13.165114
19 C 6.0000 0 12.011 29.127907 -1.674463 14.235356
20 C 6.0000 0 12.011 26.908805 -2.129551 12.522179
21 C 6.0000 0 12.011 24.943578 -3.486488 13.494428
22 C 6.0000 0 12.011 22.726053 -3.954787 12.108122
23 C 6.0000 0 12.011 20.667045 -5.092402 13.272743
24 C 6.0000 0 12.011 18.365945 -5.278660 12.029393
25 C 6.0000 0 12.011 16.157706 -5.984831 13.349267
26 C 6.0000 0 12.011 13.844102 -5.672913 12.275590
27 C 6.0000 0 12.011 13.628485 -4.875355 9.752370
28 C 6.0000 0 12.011 15.811940 -4.531916 8.306839
29 C 6.0000 0 12.011 18.189953 -4.557646 9.436305
30 C 6.0000 0 12.011 20.349340 -3.558683 8.146909
31 C 6.0000 0 12.011 20.169397 -2.673213 5.635661
32 C 6.0000 0 12.011 17.857839 -2.861943 4.339353
33 C 6.0000 0 12.011 15.461740 -3.864743 5.553929
34 C 6.0000 0 12.011 22.287986 -1.187818 4.620719
35 C 6.0000 0 12.011 22.145194 0.002126 2.213867
36 C 6.0000 0 12.011 24.551282 -0.955032 5.943360
37 C 6.0000 0 12.011 26.658601 0.332711 4.822488
38 C 6.0000 0 12.011 28.903912 0.760718 6.346570
39 C 6.0000 0 12.011 28.934829 0.061042 8.919229
40 C 6.0000 0 12.011 26.807556 -1.273192 10.004109
41 C 6.0000 0 12.011 24.690222 -1.828742 8.507136
42 C 6.0000 0 12.011 22.588014 -3.126996 9.550369
43 H 1.0000 0 1.008 9.522285 -5.006935 9.548646
44 H 1.0000 0 1.008 9.294236 -2.386203 5.676813
45 H 1.0000 0 1.008 14.254843 -0.381027 6.781721
46 H 1.0000 0 1.008 11.465832 0.610454 2.952681
47 H 1.0000 0 1.008 12.988204 -1.937200 1.403594
48 H 1.0000 0 1.008 15.780586 2.631454 3.548027
49 H 1.0000 0 1.008 15.634774 1.470023 0.354979
50 H 1.0000 0 1.008 18.100825 -1.108943 -2.556508
51 H 1.0000 0 1.008 21.174032 -2.469478 -2.515600
52 H 1.0000 0 1.008 21.062348 1.917991 -4.581212
53 H 1.0000 0 1.008 19.874928 3.114072 -1.705707
54 H 1.0000 0 1.008 25.045849 0.919454 -2.859537
55 H 1.0000 0 1.008 24.363590 3.999000 -1.798326
56 H 1.0000 0 1.008 28.099486 4.416725 0.978396
57 H 1.0000 0 1.008 29.050447 1.791387 -0.837652
58 H 1.0000 0 1.008 32.465803 0.884329 1.654030
59 H 1.0000 0 1.008 32.233002 4.142397 2.217263
60 H 1.0000 0 1.008 34.906343 2.904422 5.849267
61 H 1.0000 0 1.008 34.869145 1.911702 10.395303
62 H 1.0000 0 1.008 31.246509 1.822005 14.147682
63 H 1.0000 0 1.008 33.052581 -0.883889 13.540003
64 H 1.0000 0 1.008 29.914950 -3.524668 14.721797
65 H 1.0000 0 1.008 28.418810 -0.868298 16.000985
66 H 1.0000 0 1.008 25.058556 -4.205449 15.403141
67 H 1.0000 0 1.008 20.825831 -5.705896 15.212302
68 H 1.0000 0 1.008 16.343171 -6.681348 15.259253
69 H 1.0000 0 1.008 12.150045 -6.012246 13.366524
70 H 1.0000 0 1.008 14.863205 -5.587038 4.543320
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:37.456
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.97730662219816
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3782608 -0.108378E+03 0.103E-01 0.86 0.0 T
2 -108.3782490 0.118169E-04 0.622E-02 0.86 1.0 T
3 -108.3776074 0.641558E-03 0.817E-02 0.86 1.0 T
4 -108.3782649 -0.657555E-03 0.667E-03 0.86 1.8 T
5 -108.3782683 -0.333603E-05 0.234E-03 0.86 5.1 T
6 -108.3782687 -0.450767E-06 0.765E-04 0.86 15.5 T
7 -108.3782687 -0.200387E-08 0.426E-04 0.86 27.9 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6526080 -17.7584
... ... ... ...
94 2.0000 -0.3821353 -10.3984
95 2.0000 -0.3794367 -10.3250
96 2.0000 -0.3739122 -10.1747
97 2.0000 -0.3659681 -9.9585
98 2.0000 -0.3619400 -9.8489
99 2.0000 -0.3424642 -9.3189
100 2.0000 -0.3185091 -8.6671 (HOMO)
101 0.0000 -0.2867641 -7.8032 (LUMO)
102 -0.2543888 -6.9223
103 -0.2429404 -6.6107
104 -0.2306698 -6.2768
105 -0.2274767 -6.1900
... ... ...
200 0.7587119 20.6456
-------------------------------------------------------------
HL-Gap 0.0317450 Eh 0.8638 eV
Fermi-level -0.3026366 Eh -8.2352 eV
SCC (total) 0 d, 0 h, 0 min, 0.174 sec
SCC setup ... 0 min, 0.001 sec ( 0.378%)
Dispersion ... 0 min, 0.002 sec ( 1.348%)
classical contributions ... 0 min, 0.000 sec ( 0.204%)
integral evaluation ... 0 min, 0.026 sec ( 14.694%)
iterations ... 0 min, 0.063 sec ( 36.534%)
molecular gradient ... 0 min, 0.080 sec ( 46.030%)
printout ... 0 min, 0.001 sec ( 0.801%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.459502235679 Eh ::
:: gradient norm 0.140542831417 Eh/a0 ::
:: HOMO-LUMO gap 0.863824189397 eV ::
::.................................................::
:: SCC energy -108.378268738753 Eh ::
:: -> isotropic ES 0.005977001223 Eh ::
:: -> anisotropic ES 0.012168676026 Eh ::
:: -> anisotropic XC 0.047887115108 Eh ::
:: -> dispersion -0.113562060984 Eh ::
:: repulsion energy 1.918617815440 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.459502235679 Eh |
| GRADIENT NORM 0.140542831417 Eh/α |
| HOMO-LUMO GAP 0.863824189397 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:37.660
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.204 sec
* cpu-time: 0 d, 0 h, 0 min, 0.187 sec
* ratio c/w: 0.918 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.174 sec
* cpu-time: 0 d, 0 h, 0 min, 0.157 sec
* ratio c/w: 0.903 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.459502235680
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.459502236 Eh
Current gradient norm .... 0.140542831 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 .... 0.019202016
Lowest eigenvalues of augmented Hessian:
-1.221037579 -0.024045837 0.000036289 0.008117862 0.009256742
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 5.952492253
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0451568486 RMS(Int)= 0.2740416870
Iter 1: RMS(Cart)= 0.0007126377 RMS(Int)= 0.0002828923
Iter 2: RMS(Cart)= 0.0000238720 RMS(Int)= 0.0000108675
Iter 3: RMS(Cart)= 0.0000009625 RMS(Int)= 0.0000004640
Iter 4: RMS(Cart)= 0.0000000387 RMS(Int)= 0.0000000211
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0057324158 0.0000050000 NO
RMS gradient 0.0046151763 0.0001000000 NO
MAX gradient 0.0332739711 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0679211033 0.0040000000 NO
........................................................
Max(Bonds) 0.0064 Max(Angles) 0.37
Max(Dihed) 3.89 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) 1.3281 -0.003762 0.0002 1.3284
2. B(C 2,C 1) 1.4969 -0.000237 0.0000 1.4969
3. B(C 3,C 2) 1.5195 -0.004338 0.0004 1.5198
4. B(C 4,C 3) 1.5232 0.000171 0.0004 1.5236
5. B(C 5,C 4) 1.5168 0.002357 0.0010 1.5178
6. B(C 6,C 5) 1.4492 0.009582 -0.0064 1.4428
7. B(C 7,C 6) 1.4840 -0.010232 0.0021 1.4861
8. B(C 8,C 7) 1.5322 -0.004987 0.0004 1.5326
9. B(C 9,C 8) 1.5374 0.002734 0.0009 1.5383
10. B(C 10,C 9) 1.4975 -0.006063 0.0001 1.4976
11. B(C 11,C 10) 1.4127 0.026441 -0.0015 1.4112
12. B(C 12,C 11) 1.5082 0.003639 -0.0003 1.5080
13. B(C 13,C 12) 1.5272 -0.000212 -0.0002 1.5269
14. B(C 14,C 13) 1.4982 -0.001698 -0.0001 1.4981
15. B(C 15,C 14) 1.3868 0.004840 -0.0003 1.3865
16. B(C 16,C 15) 1.3775 -0.007389 0.0005 1.3780
17. B(C 17,C 16) 1.3861 0.003605 -0.0002 1.3859
18. B(C 18,C 17) 1.5014 -0.001063 -0.0000 1.5013
19. B(C 19,C 18) 1.5285 -0.001314 -0.0003 1.5281
20. B(C 20,C 19) 1.5029 -0.001001 0.0001 1.5030
21. B(C 21,C 20) 1.3645 -0.001490 -0.0002 1.3643
22. B(C 22,C 21) 1.4059 -0.007882 0.0008 1.4067
23. B(C 23,C 22) 1.3890 0.000078 -0.0002 1.3888
24. B(C 24,C 23) 1.3876 -0.006782 0.0004 1.3880
25. B(C 25,C 24) 1.4117 -0.001763 0.0003 1.4120
26. B(C 26,C 25) 1.3598 -0.002858 0.0000 1.3598
27. B(C 27,C 26) 1.4050 -0.000990 0.0004 1.4054
28. B(C 27,C 0) 1.4502 -0.002482 0.0002 1.4504
29. B(C 28,C 27) 1.3976 0.001817 -0.0009 1.3967
30. B(C 29,C 28) 1.3932 -0.009135 0.0013 1.3945
31. B(C 29,C 24) 1.4273 -0.000020 -0.0001 1.4272
32. B(C 30,C 29) 1.4320 0.004923 -0.0009 1.4312
33. B(C 31,C 30) 1.4123 -0.007842 0.0018 1.4141
34. B(C 32,C 31) 1.4060 -0.017541 -0.0008 1.4052
35. B(C 32,C 5) 1.3908 -0.006704 0.0004 1.3911
36. B(C 33,C 32) 1.5174 -0.000231 -0.0008 1.5166
37. B(C 33,C 28) 1.5104 -0.003627 0.0001 1.5104
38. B(C 33,C 2) 1.5215 -0.005957 -0.0001 1.5214
39. B(C 34,C 31) 1.4708 0.033274 -0.0016 1.4692
40. B(C 35,C 34) 1.4228 -0.007964 -0.0007 1.4221
41. B(C 35,C 10) 1.3868 -0.017666 0.0007 1.3874
42. B(C 35,C 6) 1.3944 -0.000244 -0.0002 1.3942
43. B(C 36,C 34) 1.3927 -0.009269 0.0010 1.3936
44. B(C 37,C 36) 1.4352 0.014432 -0.0014 1.4338
45. B(C 37,C 11) 1.3900 -0.018778 0.0013 1.3913
46. B(C 38,C 37) 1.4538 0.010852 -0.0008 1.4530
47. B(C 38,C 14) 1.3950 -0.006253 0.0004 1.3954
48. B(C 39,C 38) 1.4109 -0.005018 0.0000 1.4109
49. B(C 39,C 17) 1.3969 -0.004153 0.0003 1.3972
50. B(C 40,C 39) 1.4475 0.009603 -0.0004 1.4471
51. B(C 40,C 20) 1.4085 -0.005133 0.0007 1.4091
52. B(C 41,C 40) 1.4033 0.001143 -0.0006 1.4028
53. B(C 41,C 36) 1.4352 0.006232 -0.0003 1.4349
54. B(C 42,C 41) 1.4192 0.002167 0.0006 1.4199
55. B(C 42,C 30) 1.4167 0.002333 -0.0007 1.4161
56. B(C 42,C 22) 1.4245 0.000241 0.0001 1.4246
57. B(H 43,C 0) 1.0809 -0.000219 -0.0000 1.0808
58. B(H 44,C 1) 1.0787 -0.000510 0.0000 1.0788
59. B(H 45,C 2) 1.1067 0.000623 0.0001 1.1068
60. B(H 46,C 3) 1.0912 -0.002030 0.0001 1.0913
61. B(H 47,C 3) 1.0951 0.001234 -0.0001 1.0950
62. B(H 48,C 4) 1.0927 0.006426 -0.0007 1.0919
63. B(H 49,C 4) 1.0950 -0.002018 0.0001 1.0952
64. B(H 50,C 7) 1.0905 -0.002146 -0.0001 1.0904
65. B(H 51,C 7) 1.0950 0.005179 -0.0003 1.0947
66. B(H 52,C 8) 1.0913 -0.002471 0.0002 1.0915
67. B(H 53,C 8) 1.0948 0.001308 -0.0001 1.0946
68. B(H 54,C 9) 1.0986 -0.000446 -0.0001 1.0985
69. B(H 55,C 9) 1.0889 -0.001441 0.0003 1.0892
70. B(H 56,C 12) 1.0957 -0.000179 0.0000 1.0957
71. B(H 57,C 12) 1.0903 -0.001544 0.0002 1.0905
72. B(H 58,C 13) 1.0973 0.000383 0.0001 1.0974
73. B(H 59,C 13) 1.0923 -0.000442 -0.0000 1.0923
74. B(H 60,C 15) 1.0804 -0.000354 0.0000 1.0805
75. B(H 61,C 16) 1.0809 -0.000170 0.0000 1.0809
76. B(H 62,C 18) 1.0947 -0.000227 0.0001 1.0948
77. B(H 63,C 18) 1.0940 0.000111 -0.0000 1.0939
78. B(H 64,C 19) 1.0947 -0.000224 0.0003 1.0949
79. B(H 65,C 19) 1.0935 0.000229 -0.0002 1.0933
80. B(H 66,C 21) 1.0810 -0.000446 0.0000 1.0811
81. B(H 67,C 23) 1.0798 -0.000443 0.0000 1.0798
82. B(H 68,C 25) 1.0803 -0.000097 -0.0000 1.0803
83. B(H 69,C 26) 1.0813 -0.000036 -0.0000 1.0812
84. B(H 70,C 33) 1.1032 0.001880 -0.0001 1.1030
85. A(C 1,C 0,C 27) 120.36 -0.000136 -0.01 120.35
86. A(C 27,C 0,H 43) 117.90 0.000243 -0.01 117.89
87. A(C 1,C 0,H 43) 121.64 -0.000255 0.03 121.68
88. A(C 0,C 1,C 2) 118.86 0.001025 0.01 118.88
89. A(C 0,C 1,H 44) 122.58 -0.000217 -0.02 122.56
90. A(C 2,C 1,H 44) 118.55 -0.000797 -0.00 118.55
91. A(C 33,C 2,H 45) 101.80 0.001167 -0.15 101.65
92. A(C 3,C 2,C 33) 113.95 -0.000117 0.04 113.99
93. A(C 1,C 2,H 45) 109.41 0.000828 0.05 109.45
94. A(C 1,C 2,C 33) 108.55 -0.002519 0.20 108.76
95. A(C 1,C 2,C 3) 115.30 0.004747 -0.11 115.19
96. A(C 3,C 2,H 45) 106.89 -0.004526 -0.04 106.85
97. A(C 2,C 3,C 4) 108.86 0.003603 0.02 108.88
98. A(C 4,C 3,H 46) 113.72 -0.003500 0.06 113.79
99. A(C 2,C 3,H 47) 111.35 -0.000785 0.13 111.48
100. A(C 4,C 3,H 47) 106.50 0.000436 -0.05 106.45
101. A(C 2,C 3,H 46) 108.18 -0.000762 -0.14 108.04
102. A(H 46,C 3,H 47) 108.26 0.000962 -0.00 108.25
103. A(C 3,C 4,H 48) 113.25 0.000720 0.15 113.41
104. A(C 3,C 4,H 49) 110.11 0.001316 -0.12 110.00
105. A(C 5,C 4,H 48) 117.97 0.013202 0.14 118.11
106. A(C 3,C 4,C 5) 103.20 -0.009595 0.09 103.29
107. A(H 48,C 4,H 49) 110.70 0.001395 -0.11 110.59
108. A(C 5,C 4,H 49) 100.68 -0.008540 -0.27 100.41
109. A(C 4,C 5,C 6) 118.12 -0.006050 -0.23 117.89
110. A(C 4,C 5,C 32) 124.90 0.000243 0.37 125.27
111. A(C 6,C 5,C 32) 114.59 0.005021 0.33 114.92
112. A(C 7,C 6,C 35) 116.99 -0.001044 -0.18 116.81
113. A(C 5,C 6,C 35) 119.48 0.009014 0.16 119.63
114. A(C 5,C 6,C 7) 123.50 -0.007959 -0.10 123.40
115. A(C 6,C 7,H 51) 116.43 0.011339 -0.20 116.23
116. A(C 8,C 7,H 50) 109.62 0.001273 0.14 109.76
117. A(C 6,C 7,H 50) 109.84 -0.000727 0.05 109.89
118. A(C 6,C 7,C 8) 100.03 -0.014416 0.27 100.30
119. A(H 50,C 7,H 51) 108.95 -0.002282 -0.01 108.94
120. A(C 8,C 7,H 51) 111.62 0.003981 -0.22 111.39
121. A(C 7,C 8,C 9) 112.41 0.006933 0.00 112.41
122. A(C 9,C 8,H 52) 108.55 -0.001282 -0.03 108.52
123. A(C 7,C 8,H 52) 110.94 -0.005443 0.02 110.95
124. A(C 9,C 8,H 53) 109.66 -0.001523 -0.00 109.65
125. A(H 52,C 8,H 53) 107.57 0.001345 -0.03 107.54
126. A(C 7,C 8,H 53) 107.61 -0.000216 0.05 107.65
127. A(C 8,C 9,H 55) 109.65 0.003222 -0.11 109.54
128. A(C 10,C 9,H 55) 113.27 0.001148 -0.27 113.00
129. A(C 8,C 9,C 10) 113.07 -0.002476 0.03 113.10
130. A(C 10,C 9,H 54) 106.18 0.001373 0.29 106.47
131. A(C 8,C 9,H 54) 107.01 -0.003919 0.17 107.18
132. A(H 54,C 9,H 55) 107.23 0.000361 -0.07 107.16
133. A(C 11,C 10,C 35) 118.81 -0.001509 -0.13 118.68
134. A(C 9,C 10,C 35) 116.26 -0.010680 -0.01 116.25
135. A(C 9,C 10,C 11) 124.93 0.012190 0.10 125.03
136. A(C 10,C 11,C 37) 119.11 -0.005306 -0.05 119.07
137. A(C 12,C 11,C 37) 120.91 -0.001128 -0.04 120.87
138. A(C 10,C 11,C 12) 117.34 0.005476 -0.06 117.27
139. A(H 56,C 12,H 57) 107.48 0.001152 -0.04 107.44
140. A(C 13,C 12,H 57) 107.89 -0.001910 -0.01 107.88
141. A(C 11,C 12,C 13) 115.86 0.001109 -0.09 115.77
142. A(C 11,C 12,H 57) 110.21 0.001299 -0.03 110.18
143. A(C 13,C 12,H 56) 109.07 -0.000720 0.08 109.15
144. A(C 11,C 12,H 56) 106.03 -0.000862 0.10 106.13
145. A(C 12,C 13,C 14) 115.35 -0.000655 -0.10 115.25
146. A(H 58,C 13,H 59) 106.46 -0.000123 0.03 106.49
147. A(C 12,C 13,H 59) 108.65 0.000002 0.04 108.69
148. A(C 14,C 13,H 59) 109.62 0.000617 0.08 109.70
149. A(C 14,C 13,H 58) 106.47 -0.000282 0.00 106.48
150. A(C 12,C 13,H 58) 109.91 0.000478 -0.04 109.88
151. A(C 13,C 14,C 15) 117.83 -0.000290 0.11 117.94
152. A(C 15,C 14,C 38) 119.90 0.001051 -0.00 119.89
153. A(C 13,C 14,C 38) 122.21 -0.000741 -0.11 122.09
154. A(C 14,C 15,C 16) 120.55 -0.001385 -0.00 120.55
155. A(C 16,C 15,H 60) 120.15 0.000746 -0.01 120.15
156. A(C 14,C 15,H 60) 119.29 0.000637 0.01 119.30
157. A(C 15,C 16,H 61) 120.11 0.000871 -0.01 120.10
158. A(C 17,C 16,H 61) 119.17 0.000182 0.01 119.18
159. A(C 15,C 16,C 17) 120.69 -0.001060 0.00 120.70
160. A(C 18,C 17,C 39) 123.40 0.001490 -0.11 123.29
161. A(C 16,C 17,C 39) 119.55 0.000705 0.00 119.55
162. A(C 16,C 17,C 18) 117.04 -0.002194 0.10 117.14
163. A(C 19,C 18,H 62) 110.06 0.000460 0.07 110.13
164. A(C 19,C 18,H 63) 109.04 -0.000239 -0.05 108.98
165. A(H 62,C 18,H 63) 106.30 -0.000051 0.02 106.31
166. A(C 17,C 18,H 63) 107.58 -0.000145 0.05 107.63
167. A(C 17,C 18,H 62) 107.58 0.000000 0.05 107.63
168. A(C 17,C 18,C 19) 115.85 -0.000037 -0.12 115.73
169. A(C 20,C 19,H 65) 108.05 0.000289 0.13 108.17
170. A(C 20,C 19,H 64) 107.21 -0.000156 -0.06 107.14
171. A(C 18,C 19,C 20) 115.86 -0.000286 -0.06 115.79
172. A(C 18,C 19,H 64) 109.28 -0.000102 -0.02 109.26
173. A(H 64,C 19,H 65) 106.17 -0.000259 0.02 106.19
174. A(C 18,C 19,H 65) 109.82 0.000496 0.00 109.82
175. A(C 19,C 20,C 21) 116.90 -0.004367 0.08 116.98
176. A(C 21,C 20,C 40) 119.80 0.001921 -0.02 119.79
177. A(C 19,C 20,C 40) 123.29 0.002442 -0.07 123.22
178. A(C 20,C 21,C 22) 122.15 0.000057 0.00 122.15
179. A(C 22,C 21,H 66) 118.19 0.000074 -0.01 118.19
180. A(C 20,C 21,H 66) 119.64 -0.000135 0.01 119.66
181. A(C 21,C 22,C 23) 119.97 -0.005073 0.03 120.01
182. A(C 23,C 22,C 42) 120.97 0.004345 -0.05 120.92
183. A(C 21,C 22,C 42) 118.97 0.000692 0.02 118.99
184. A(C 22,C 23,C 24) 120.58 -0.001106 0.00 120.58
185. A(C 24,C 23,H 67) 119.85 0.000680 -0.03 119.82
186. A(C 22,C 23,H 67) 119.41 0.000323 -0.01 119.40
187. A(C 23,C 24,C 29) 119.61 0.000051 -0.01 119.61
188. A(C 23,C 24,C 25) 120.70 -0.001687 0.01 120.71
189. A(C 25,C 24,C 29) 119.50 0.001537 0.00 119.50
190. A(C 24,C 25,C 26) 120.43 -0.001086 -0.00 120.42
191. A(C 26,C 25,H 68) 120.94 0.000395 0.01 120.95
192. A(C 24,C 25,H 68) 118.55 0.000633 -0.00 118.55
193. A(C 25,C 26,C 27) 120.44 -0.000439 0.01 120.45
194. A(C 27,C 26,H 69) 119.34 0.001300 -0.04 119.30
195. A(C 25,C 26,H 69) 120.21 -0.000869 0.03 120.24
196. A(C 26,C 27,C 28) 119.48 -0.000661 0.03 119.51
197. A(C 0,C 27,C 28) 118.63 -0.003868 0.08 118.72
198. A(C 0,C 27,C 26) 121.85 0.004491 -0.10 121.75
199. A(C 29,C 28,C 33) 121.80 -0.003256 -0.10 121.69
200. A(C 27,C 28,C 33) 117.19 0.001788 0.16 117.35
201. A(C 27,C 28,C 29) 120.71 0.001171 -0.02 120.69
202. A(C 28,C 29,C 30) 120.85 -0.001782 0.02 120.87
203. A(C 24,C 29,C 30) 120.31 0.002462 -0.02 120.29
204. A(C 24,C 29,C 28) 118.29 -0.000991 0.00 118.30
205. A(C 31,C 30,C 42) 119.74 -0.001883 -0.00 119.74
206. A(C 29,C 30,C 42) 118.49 -0.003184 0.03 118.52
207. A(C 29,C 30,C 31) 121.13 0.005008 -0.06 121.07
208. A(C 32,C 31,C 34) 121.53 0.005378 -0.03 121.50
209. A(C 30,C 31,C 34) 118.00 0.000541 -0.04 117.97
210. A(C 30,C 31,C 32) 119.62 -0.006185 0.05 119.67
211. A(C 31,C 32,C 33) 123.04 0.006439 -0.03 123.00
212. A(C 5,C 32,C 33) 118.18 0.003891 0.29 118.47
213. A(C 5,C 32,C 31) 112.02 -0.014108 0.15 112.17
214. A(C 28,C 33,C 32) 112.82 -0.000318 0.04 112.85
215. A(C 2,C 33,C 32) 108.83 -0.003124 -0.27 108.56
216. A(C 2,C 33,C 28) 106.11 -0.002173 0.13 106.24
217. A(C 32,C 33,H 70) 108.88 -0.000995 -0.00 108.87
218. A(C 28,C 33,H 70) 108.04 0.002199 -0.06 107.98
219. A(C 2,C 33,H 70) 112.20 0.004572 0.18 112.38
220. A(C 35,C 34,C 36) 117.16 -0.004065 -0.03 117.13
221. A(C 31,C 34,C 36) 121.28 -0.002960 0.04 121.32
222. A(C 31,C 34,C 35) 121.53 0.007075 -0.00 121.53
223. A(C 10,C 35,C 34) 122.65 0.007816 0.12 122.77
224. A(C 6,C 35,C 34) 110.87 -0.020874 0.09 110.97
225. A(C 6,C 35,C 10) 124.02 0.012072 -0.05 123.97
226. A(C 37,C 36,C 41) 120.25 -0.002579 0.02 120.27
227. A(C 34,C 36,C 41) 119.38 -0.001359 0.01 119.39
228. A(C 34,C 36,C 37) 120.17 0.003722 -0.04 120.12
229. A(C 36,C 37,C 38) 118.67 -0.000724 0.03 118.70
230. A(C 11,C 37,C 38) 121.26 0.002230 -0.03 121.23
231. A(C 11,C 37,C 36) 119.94 -0.001584 0.05 119.99
232. A(C 37,C 38,C 39) 120.26 0.000177 -0.02 120.24
233. A(C 14,C 38,C 39) 119.36 0.000439 0.01 119.36
234. A(C 14,C 38,C 37) 120.33 -0.000648 0.03 120.36
235. A(C 38,C 39,C 40) 120.11 0.000985 -0.01 120.10
236. A(C 17,C 39,C 40) 119.99 -0.001247 0.05 120.03
237. A(C 17,C 39,C 38) 119.81 0.000238 -0.01 119.79
238. A(C 39,C 40,C 41) 119.95 0.002216 -0.00 119.95
239. A(C 20,C 40,C 41) 119.80 0.000068 0.02 119.82
240. A(C 20,C 40,C 39) 120.17 -0.002292 -0.01 120.16
241. A(C 40,C 41,C 42) 120.51 -0.002871 0.03 120.54
242. A(C 36,C 41,C 42) 118.91 0.002882 -0.03 118.88
243. A(C 36,C 41,C 40) 120.47 -0.000078 -0.01 120.46
244. A(C 30,C 42,C 41) 121.98 0.002648 0.02 122.00
245. A(C 22,C 42,C 41) 118.57 0.000036 -0.04 118.53
246. A(C 22,C 42,C 30) 119.43 -0.002701 0.02 119.45
247. D(C 2,C 1,C 0,C 27) 0.03 0.000687 -0.28 -0.24
248. D(H 44,C 1,C 0,C 27) 179.66 0.002610 -0.53 179.13
249. D(H 44,C 1,C 0,H 43) -4.09 -0.000107 -0.27 -4.36
250. D(C 2,C 1,C 0,H 43) 176.28 -0.002030 -0.02 176.26
251. D(C 3,C 2,C 1,H 44) -9.58 0.003485 0.34 -9.24
252. D(C 33,C 2,C 1,C 0) 40.85 0.003832 -0.04 40.81
253. D(C 33,C 2,C 1,H 44) -138.79 0.001986 0.20 -138.59
254. D(H 45,C 2,C 1,H 44) 110.90 0.001479 0.25 111.16
255. D(H 45,C 2,C 1,C 0) -69.45 0.003325 0.01 -69.44
256. D(C 3,C 2,C 1,C 0) 170.06 0.005331 0.10 170.16
257. D(H 46,C 3,C 2,C 33) 168.75 -0.003071 -0.48 168.27
258. D(C 4,C 3,C 2,C 33) -67.21 -0.005596 -0.48 -67.70
259. D(C 4,C 3,C 2,C 1) 166.27 -0.006176 -0.71 165.56
260. D(H 47,C 3,C 2,C 33) 49.91 -0.003308 -0.46 49.45
261. D(H 46,C 3,C 2,C 1) 42.24 -0.003651 -0.70 41.53
262. D(H 47,C 3,C 2,H 45) 161.54 -0.004670 -0.65 160.90
263. D(C 4,C 3,C 2,H 45) 44.43 -0.006957 -0.67 43.76
264. D(H 47,C 3,C 2,C 1) -76.61 -0.003889 -0.68 -77.29
265. D(H 46,C 3,C 2,H 45) -79.61 -0.004432 -0.67 -80.27
266. D(H 48,C 4,C 3,C 2) -70.29 -0.003737 -0.93 -71.22
267. D(C 5,C 4,C 3,C 2) 58.40 0.006342 -0.58 57.82
268. D(H 48,C 4,C 3,H 47) 169.55 -0.005003 -1.06 168.48
269. D(H 49,C 4,C 3,C 2) 165.17 -0.007125 -0.84 164.33
270. D(H 49,C 4,C 3,H 46) -74.14 -0.007828 -0.97 -75.11
271. D(H 49,C 4,C 3,H 47) 45.01 -0.008390 -0.98 44.03
272. D(C 5,C 4,C 3,H 46) 179.09 0.005639 -0.71 178.38
273. D(C 5,C 4,C 3,H 47) -61.76 0.005077 -0.71 -62.48
274. D(H 48,C 4,C 3,H 46) 50.40 -0.004440 -1.05 49.34
275. D(C 6,C 5,C 4,H 48) -81.36 -0.001132 0.28 -81.08
276. D(C 6,C 5,C 4,H 49) 39.13 0.001418 -0.01 39.12
277. D(C 6,C 5,C 4,C 3) 152.93 -0.003039 -0.11 152.82
278. D(C 32,C 5,C 4,H 48) 80.09 -0.003279 1.92 82.02
279. D(C 32,C 5,C 4,H 49) -159.42 -0.000729 1.64 -157.78
280. D(C 32,C 5,C 4,C 3) -45.62 -0.005186 1.54 -44.08
281. D(C 35,C 6,C 5,C 4) 107.61 -0.022764 2.37 109.98
282. D(C 35,C 6,C 5,C 32) -55.72 -0.020210 0.86 -54.86
283. D(C 7,C 6,C 5,C 4) -74.55 -0.022413 3.89 -70.66
284. D(C 7,C 6,C 5,C 32) 122.12 -0.019860 2.38 124.50
285. D(H 51,C 7,C 6,C 35) 64.52 -0.002699 0.00 64.52
286. D(H 50,C 7,C 6,C 5) 11.02 0.001845 -1.65 9.37
287. D(C 8,C 7,C 6,C 35) -55.85 -0.003391 0.20 -55.65
288. D(C 8,C 7,C 6,C 5) 126.26 -0.003941 -1.32 124.93
289. D(H 51,C 7,C 6,C 5) -113.37 -0.003249 -1.52 -114.89
290. D(H 50,C 7,C 6,C 35) -171.09 0.002395 -0.13 -171.22
291. D(H 53,C 8,C 7,H 51) -178.11 -0.003244 -0.06 -178.17
292. D(H 53,C 8,C 7,H 50) 61.08 -0.003825 0.01 61.09
293. D(H 52,C 8,C 7,H 51) 64.47 -0.001712 -0.06 64.41
294. D(H 52,C 8,C 7,C 6) -171.74 0.004957 -0.24 -171.98
295. D(H 52,C 8,C 7,H 50) -56.34 -0.002293 0.00 -56.33
296. D(C 9,C 8,C 7,H 51) -57.28 -0.001016 -0.02 -57.30
297. D(H 53,C 8,C 7,C 6) -54.32 0.003425 -0.24 -54.56
298. D(C 9,C 8,C 7,H 50) -178.08 -0.001598 0.04 -178.05
299. D(C 9,C 8,C 7,C 6) 66.52 0.005653 -0.21 66.31
300. D(H 55,C 9,C 8,H 53) -48.10 -0.001802 1.43 -46.67
301. D(H 55,C 9,C 8,C 7) -167.75 -0.004974 1.37 -166.38
302. D(H 55,C 9,C 8,H 52) 69.16 -0.001779 1.38 70.53
303. D(H 54,C 9,C 8,H 52) -46.83 -0.001721 1.43 -45.41
304. D(H 54,C 9,C 8,H 53) -164.09 -0.001744 1.48 -162.61
305. D(C 10,C 9,C 8,H 53) 79.35 0.000419 1.01 80.36
306. D(H 54,C 9,C 8,C 7) 76.26 -0.004916 1.43 77.69
307. D(C 10,C 9,C 8,H 52) -163.39 0.000443 0.95 -162.44
308. D(C 10,C 9,C 8,C 7) -40.30 -0.002753 0.95 -39.35
309. D(C 11,C 10,C 9,C 8) 177.41 -0.005651 -0.49 176.92
310. D(C 11,C 10,C 9,H 54) 60.37 -0.000404 -0.90 59.47
311. D(C 35,C 10,C 9,H 55) 122.97 -0.003821 -1.81 121.16
312. D(C 35,C 10,C 9,C 8) -2.56 -0.007124 -1.46 -4.02
313. D(C 11,C 10,C 9,H 55) -57.06 -0.002348 -0.84 -57.90
314. D(C 35,C 10,C 9,H 54) -119.60 -0.001877 -1.87 -121.48
315. D(C 37,C 11,C 10,C 35) -9.20 -0.001199 -0.99 -10.20
316. D(C 37,C 11,C 10,C 9) 170.82 -0.002704 -2.02 168.81
317. D(C 12,C 11,C 10,C 35) -170.95 0.002179 -0.62 -171.57
318. D(C 12,C 11,C 10,C 9) 9.07 0.000674 -1.64 7.43
319. D(H 57,C 12,C 11,C 37) 142.86 0.000041 0.21 143.07
320. D(H 57,C 12,C 11,C 10) -55.73 -0.004173 -0.18 -55.92
321. D(H 56,C 12,C 11,C 37) -101.11 0.001571 0.20 -100.91
322. D(H 56,C 12,C 11,C 10) 60.29 -0.002642 -0.19 60.11
323. D(C 13,C 12,C 11,C 37) 20.03 0.000712 0.31 20.34
324. D(C 13,C 12,C 11,C 10) -178.57 -0.003502 -0.08 -178.64
325. D(H 59,C 13,C 12,H 56) -27.52 -0.000646 -1.11 -28.63
326. D(H 58,C 13,C 12,H 57) -27.19 -0.000826 -1.15 -28.35
327. D(H 58,C 13,C 12,H 56) -143.65 -0.000763 -1.15 -144.80
328. D(H 58,C 13,C 12,C 11) 96.86 0.000153 -1.27 95.59
329. D(H 59,C 13,C 12,C 11) -147.01 0.000270 -1.23 -148.25
330. D(C 14,C 13,C 12,H 57) -147.56 -0.000363 -1.06 -148.61
331. D(C 14,C 13,C 12,H 56) 95.99 -0.000301 -1.05 94.94
332. D(H 59,C 13,C 12,H 57) 88.93 -0.000708 -1.12 87.82
333. D(C 14,C 13,C 12,C 11) -23.50 0.000615 -1.17 -24.68
334. D(C 38,C 14,C 13,H 58) -106.50 -0.001724 1.49 -105.02
335. D(C 38,C 14,C 13,H 59) 138.71 -0.001733 1.42 140.13
336. D(C 15,C 14,C 13,H 58) 70.48 -0.001261 1.37 71.86
337. D(C 15,C 14,C 13,H 59) -44.30 -0.001270 1.31 -43.00
338. D(C 38,C 14,C 13,C 12) 15.72 -0.001747 1.38 17.10
339. D(C 15,C 14,C 13,C 12) -167.30 -0.001284 1.26 -166.03
340. D(H 60,C 15,C 14,C 38) 179.46 0.000154 0.11 179.57
341. D(H 60,C 15,C 14,C 13) 2.41 -0.000243 0.22 2.63
342. D(C 16,C 15,C 14,C 38) -1.39 0.000033 0.10 -1.29
343. D(C 16,C 15,C 14,C 13) -178.45 -0.000364 0.22 -178.23
344. D(H 61,C 16,C 15,C 14) -179.02 -0.000202 0.02 -179.00
345. D(C 17,C 16,C 15,H 60) -178.00 -0.000040 0.09 -177.91
346. D(C 17,C 16,C 15,C 14) 2.86 0.000083 0.10 2.96
347. D(H 61,C 16,C 15,H 60) 0.12 -0.000325 0.02 0.14
348. D(C 39,C 17,C 16,H 61) -178.87 0.000072 -0.10 -178.97
349. D(C 39,C 17,C 16,C 15) -0.74 -0.000197 -0.17 -0.91
350. D(C 18,C 17,C 16,H 61) 2.22 0.000011 0.06 2.28
351. D(C 18,C 17,C 16,C 15) -179.64 -0.000258 -0.01 -179.66
352. D(H 63,C 18,C 17,C 39) 136.53 -0.000467 1.44 137.97
353. D(H 62,C 18,C 17,C 39) -109.32 -0.000598 1.51 -107.81
354. D(H 62,C 18,C 17,C 16) 69.54 -0.000546 1.35 70.89
355. D(H 63,C 18,C 17,C 16) -44.61 -0.000416 1.28 -43.33
356. D(C 19,C 18,C 17,C 39) 14.27 -0.000019 1.56 15.83
357. D(C 19,C 18,C 17,C 16) -166.86 0.000032 1.40 -165.47
358. D(H 65,C 19,C 18,H 63) 103.35 0.000382 -2.95 100.41
359. D(H 65,C 19,C 18,C 17) -135.17 -0.000021 -3.01 -138.18
360. D(H 64,C 19,C 18,H 63) -12.74 0.000471 -2.96 -15.70
361. D(H 64,C 19,C 18,H 62) -128.97 0.000411 -2.99 -131.96
362. D(H 64,C 19,C 18,C 17) 108.74 0.000068 -3.03 105.71
363. D(C 20,C 19,C 18,H 63) -133.93 0.000956 -2.82 -136.74
364. D(H 65,C 19,C 18,H 62) -12.88 0.000322 -2.97 -15.85
365. D(C 20,C 19,C 18,H 62) 109.84 0.000896 -2.85 107.00
366. D(C 20,C 19,C 18,C 17) -12.45 0.000553 -2.88 -15.33
367. D(C 40,C 20,C 19,H 65) 128.96 0.000287 2.80 131.76
368. D(C 40,C 20,C 19,H 64) -116.99 0.000050 2.85 -114.13
369. D(C 40,C 20,C 19,C 18) 5.31 -0.000394 2.74 8.04
370. D(C 21,C 20,C 19,H 65) -52.30 0.000129 2.33 -49.97
371. D(C 21,C 20,C 19,H 64) 61.75 -0.000108 2.39 64.14
372. D(C 21,C 20,C 19,C 18) -175.95 -0.000552 2.27 -173.68
373. D(C 22,C 21,C 20,C 19) 177.60 -0.000827 0.61 178.22
374. D(H 66,C 21,C 20,C 40) 177.55 -0.000683 0.04 177.59
375. D(H 66,C 21,C 20,C 19) -1.23 -0.000541 0.49 -0.74
376. D(C 22,C 21,C 20,C 40) -3.61 -0.000969 0.16 -3.45
377. D(C 42,C 22,C 21,H 66) -177.03 0.000481 0.39 -176.65
378. D(C 42,C 22,C 21,C 20) 4.11 0.000765 0.27 4.38
379. D(C 23,C 22,C 21,H 66) 6.22 0.001058 0.31 6.53
380. D(C 23,C 22,C 21,C 20) -172.63 0.001342 0.19 -172.44
381. D(H 67,C 23,C 22,C 42) 179.85 0.000520 -0.27 179.58
382. D(H 67,C 23,C 22,C 21) -3.47 -0.000198 -0.19 -3.66
383. D(C 24,C 23,C 22,C 42) -4.83 -0.000910 0.14 -4.69
384. D(C 24,C 23,C 22,C 21) 171.85 -0.001628 0.22 172.06
385. D(C 29,C 24,C 23,H 67) -177.56 -0.000398 0.50 -177.05
386. D(C 29,C 24,C 23,C 22) 7.15 0.001056 0.10 7.25
387. D(C 25,C 24,C 23,H 67) 7.41 0.000843 0.40 7.80
388. D(C 25,C 24,C 23,C 22) -167.89 0.002297 -0.00 -167.89
389. D(H 68,C 25,C 24,C 29) 174.71 -0.000766 0.02 174.73
390. D(H 68,C 25,C 24,C 23) -10.24 -0.002078 0.12 -10.12
391. D(C 26,C 25,C 24,C 29) -8.50 -0.001924 0.15 -8.34
392. D(C 26,C 25,C 24,C 23) 166.55 -0.003236 0.26 166.80
393. D(H 69,C 26,C 25,H 68) 3.76 0.000619 0.12 3.87
394. D(H 69,C 26,C 25,C 24) -172.96 0.001799 -0.02 -172.98
395. D(C 27,C 26,C 25,H 68) -177.10 -0.000075 0.20 -176.89
396. D(C 27,C 26,C 25,C 24) 6.19 0.001104 0.06 6.25
397. D(C 28,C 27,C 26,H 69) -177.47 -0.000141 -0.13 -177.60
398. D(C 28,C 27,C 26,C 25) 3.37 0.000566 -0.22 3.16
399. D(C 0,C 27,C 26,H 69) 4.83 0.001081 -0.64 4.19
400. D(C 0,C 27,C 26,C 25) -174.33 0.001788 -0.73 -175.05
401. D(C 28,C 27,C 0,H 43) 164.83 0.000543 -0.07 164.75
402. D(C 28,C 27,C 0,C 1) -18.79 -0.002092 0.18 -18.61
403. D(C 26,C 27,C 0,H 43) -17.45 -0.000600 0.43 -17.02
404. D(C 26,C 27,C 0,C 1) 158.94 -0.003234 0.68 159.62
405. D(C 33,C 28,C 27,C 26) 175.51 0.000934 -0.20 175.30
406. D(C 33,C 28,C 27,C 0) -6.72 -0.000058 0.29 -6.43
407. D(C 29,C 28,C 27,C 26) -10.77 -0.002273 0.17 -10.60
408. D(C 29,C 28,C 27,C 0) 167.01 -0.003265 0.66 167.67
409. D(C 30,C 29,C 28,C 33) 10.23 0.000729 0.42 10.65
410. D(C 30,C 29,C 28,C 27) -163.20 0.003749 0.01 -163.19
411. D(C 24,C 29,C 28,C 33) -178.25 -0.001444 0.45 -177.80
412. D(C 24,C 29,C 28,C 27) 8.32 0.001576 0.04 8.36
413. D(C 30,C 29,C 24,C 25) 172.78 -0.002047 -0.17 172.61
414. D(C 30,C 29,C 24,C 23) -2.32 -0.000661 -0.26 -2.58
415. D(C 28,C 29,C 24,C 25) 1.21 0.000484 -0.20 1.00
416. D(C 28,C 29,C 24,C 23) -173.89 0.001870 -0.30 -174.19
417. D(C 42,C 30,C 29,C 28) 166.60 -0.002677 0.22 166.81
418. D(C 42,C 30,C 29,C 24) -4.76 -0.000159 0.18 -4.58
419. D(C 31,C 30,C 29,C 28) -4.24 -0.002059 0.42 -3.82
420. D(C 31,C 30,C 29,C 24) -175.59 0.000459 0.38 -175.21
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000529 -0.00 -3.60
422. D(C 34,C 31,C 30,C 29) 167.12 -0.001262 -0.20 166.92
423. D(C 32,C 31,C 30,C 42) -173.21 0.000500 -0.09 -173.30
424. D(C 32,C 31,C 30,C 29) -2.49 -0.000233 -0.29 -2.78
425. D(C 33,C 32,C 31,C 34) -166.04 0.005003 -0.75 -166.79
426. D(C 33,C 32,C 31,C 30) 3.20 0.003364 -0.66 2.54
427. D(C 5,C 32,C 31,C 34) -15.51 -0.002068 0.17 -15.34
428. D(C 5,C 32,C 31,C 30) 153.72 -0.003708 0.26 153.99
429. D(C 33,C 32,C 5,C 6) -165.75 -0.000112 0.04 -165.71
430. D(C 33,C 32,C 5,C 4) 32.22 0.003758 -1.48 30.73
431. D(C 31,C 32,C 5,C 6) 42.14 0.005400 -0.71 41.43
432. D(C 31,C 32,C 5,C 4) -119.88 0.009269 -2.24 -122.12
433. D(H 70,C 33,C 32,C 5) 93.47 0.006323 0.51 93.97
434. D(C 28,C 33,C 32,C 31) 2.24 -0.004070 1.37 3.60
435. D(C 28,C 33,C 32,C 5) -146.60 0.008207 0.45 -146.16
436. D(C 2,C 33,C 32,C 5) -29.12 0.003282 0.46 -28.66
437. D(H 70,C 33,C 28,C 29) 111.49 0.001858 -1.25 110.24
438. D(H 70,C 33,C 28,C 27) -74.86 -0.001084 -0.86 -75.72
439. D(C 32,C 33,C 28,C 29) -8.92 0.001810 -1.23 -10.14
440. D(C 32,C 33,C 28,C 27) 164.74 -0.001133 -0.84 163.90
441. D(C 2,C 33,C 28,C 29) -128.00 0.007205 -1.00 -129.00
442. D(C 2,C 33,C 28,C 27) 45.65 0.004262 -0.62 45.04
443. D(H 70,C 33,C 2,H 45) 172.41 -0.000045 0.64 173.05
444. D(H 70,C 33,C 2,C 3) -72.91 -0.004741 0.52 -72.39
445. D(H 70,C 33,C 2,C 1) 57.06 -0.000542 0.58 57.64
446. D(C 32,C 33,C 2,H 45) -67.03 -0.000490 0.57 -66.46
447. D(C 32,C 33,C 2,C 3) 47.65 -0.005187 0.45 48.10
448. D(C 2,C 33,C 32,C 31) 119.72 -0.008994 1.38 121.10
449. D(C 32,C 33,C 2,C 1) 177.61 -0.000987 0.51 178.13
450. D(C 28,C 33,C 2,H 45) 54.64 -0.003844 0.54 55.18
451. D(C 28,C 33,C 2,C 3) 169.32 -0.008540 0.42 169.74
452. D(H 70,C 33,C 32,C 31) -117.69 -0.005954 1.43 -116.27
453. D(C 28,C 33,C 2,C 1) -60.72 -0.004341 0.49 -60.23
454. D(C 36,C 34,C 31,C 32) 178.35 -0.001489 0.09 178.45
455. D(C 36,C 34,C 31,C 30) 8.95 0.000836 -0.01 8.94
456. D(C 35,C 34,C 31,C 32) -3.74 0.000112 0.62 -3.11
457. D(C 35,C 34,C 31,C 30) -173.14 0.002438 0.52 -172.62
458. D(C 10,C 35,C 34,C 31) -167.63 0.000413 -1.03 -168.66
459. D(C 6,C 35,C 34,C 36) 173.18 0.000285 -0.02 173.16
460. D(C 6,C 35,C 34,C 31) -4.81 -0.001263 -0.53 -5.34
461. D(C 34,C 35,C 10,C 11) -4.33 -0.002355 1.21 -3.11
462. D(C 34,C 35,C 10,C 9) 175.65 -0.000973 2.14 177.79
463. D(C 6,C 35,C 10,C 11) -164.88 0.005248 0.60 -164.28
464. D(C 6,C 35,C 10,C 9) 15.10 0.006630 1.53 16.63
465. D(C 34,C 35,C 6,C 7) -144.69 0.006060 -1.54 -146.23
466. D(C 34,C 35,C 6,C 5) 33.29 0.006221 -0.11 33.18
467. D(C 10,C 35,C 6,C 7) 17.85 0.003366 -0.99 16.86
468. D(C 10,C 35,C 34,C 36) 10.36 0.001962 -0.52 9.84
469. D(C 10,C 35,C 6,C 5) -164.17 0.003527 0.43 -163.74
470. D(C 41,C 36,C 34,C 35) 171.89 -0.002182 -0.48 171.42
471. D(C 41,C 36,C 34,C 31) -10.11 -0.000423 0.03 -10.08
472. D(C 37,C 36,C 34,C 35) -3.04 0.000732 -0.33 -3.36
473. D(C 37,C 36,C 34,C 31) 174.96 0.002491 0.18 175.14
474. D(C 38,C 37,C 36,C 34) 173.97 -0.002767 -0.18 173.79
475. D(C 11,C 37,C 36,C 41) 174.97 -0.001010 0.66 175.63
476. D(C 11,C 37,C 36,C 34) -10.15 -0.003884 0.50 -9.65
477. D(C 38,C 37,C 11,C 12) -6.81 -0.001152 0.47 -6.34
478. D(C 38,C 37,C 11,C 10) -167.89 0.001157 0.88 -167.01
479. D(C 36,C 37,C 11,C 12) 177.42 0.000124 -0.23 177.19
480. D(C 38,C 37,C 36,C 41) -0.91 0.000106 -0.02 -0.94
481. D(C 36,C 37,C 11,C 10) 16.34 0.002433 0.18 16.52
482. D(C 39,C 38,C 37,C 36) -3.94 -0.000060 0.05 -3.89
483. D(C 39,C 38,C 37,C 11) -179.77 0.001238 -0.64 -180.41
484. D(C 14,C 38,C 37,C 36) 173.25 -0.000816 0.36 173.61
485. D(C 14,C 38,C 37,C 11) -2.58 0.000481 -0.34 -2.91
486. D(C 39,C 38,C 14,C 15) -2.14 -0.000241 -0.22 -2.36
487. D(C 39,C 38,C 14,C 13) 174.79 0.000190 -0.33 174.46
488. D(C 37,C 38,C 14,C 15) -179.35 0.000516 -0.53 -179.88
489. D(C 37,C 38,C 14,C 13) -2.43 0.000947 -0.64 -3.06
490. D(C 40,C 39,C 38,C 14) -172.18 0.000673 -0.19 -172.37
491. D(C 17,C 39,C 38,C 37) -178.56 -0.000587 0.45 -178.12
492. D(C 17,C 39,C 38,C 14) 4.22 0.000193 0.14 4.36
493. D(C 40,C 39,C 17,C 18) -7.56 -0.000395 0.22 -7.34
494. D(C 40,C 39,C 17,C 16) 173.61 -0.000417 0.38 173.99
495. D(C 38,C 39,C 17,C 18) 176.04 0.000003 -0.11 175.92
496. D(C 40,C 39,C 38,C 37) 5.04 -0.000107 0.12 5.15
497. D(C 38,C 39,C 17,C 16) -2.80 -0.000019 0.05 -2.74
498. D(C 41,C 40,C 20,C 21) -0.24 -0.000013 -0.44 -0.68
499. D(C 41,C 40,C 20,C 19) 178.47 -0.000251 -0.92 177.55
500. D(C 39,C 40,C 20,C 21) -176.99 0.000077 -0.53 -177.52
501. D(C 39,C 40,C 20,C 19) 1.71 -0.000161 -1.00 0.71
502. D(C 41,C 40,C 39,C 38) -1.23 0.000236 -0.32 -1.55
503. D(C 41,C 40,C 39,C 17) -177.63 0.000663 -0.65 -178.27
504. D(C 20,C 40,C 39,C 38) 175.52 0.000076 -0.23 175.29
505. D(C 20,C 40,C 39,C 17) -0.87 0.000503 -0.56 -1.44
506. D(C 42,C 41,C 40,C 39) -179.75 0.000660 0.38 -179.37
507. D(C 42,C 41,C 40,C 20) 3.49 0.000897 0.29 3.78
508. D(C 36,C 41,C 40,C 39) -3.66 -0.000368 0.35 -3.31
509. D(C 36,C 41,C 40,C 20) 179.58 -0.000131 0.26 179.84
510. D(C 42,C 41,C 36,C 37) -179.13 -0.001318 -0.21 -179.33
511. D(C 42,C 41,C 36,C 34) 5.95 0.001273 -0.06 5.90
512. D(C 40,C 41,C 36,C 37) 4.72 -0.000085 -0.18 4.54
513. D(C 40,C 41,C 36,C 34) -170.20 0.002505 -0.03 -170.23
514. D(C 30,C 42,C 41,C 36) -0.76 -0.000682 0.04 -0.71
515. D(C 22,C 42,C 41,C 40) -2.92 -0.001052 0.14 -2.78
516. D(C 22,C 42,C 41,C 36) -179.07 0.000070 0.17 -178.90
517. D(C 41,C 42,C 30,C 31) -0.28 0.000867 -0.02 -0.30
518. D(C 41,C 42,C 30,C 29) -171.25 0.000824 0.19 -171.06
519. D(C 22,C 42,C 30,C 31) 178.02 0.000154 -0.14 177.88
520. D(C 22,C 42,C 30,C 29) 7.05 0.000112 0.06 7.11
521. D(C 41,C 42,C 22,C 23) 175.93 -0.000640 -0.34 175.59
522. D(C 41,C 42,C 22,C 21) -0.79 0.000260 -0.41 -1.19
523. D(C 30,C 42,C 22,C 23) -2.43 0.000001 -0.22 -2.65
524. D(C 30,C 42,C 41,C 40) 175.39 -0.001804 0.01 175.41
525. D(C 30,C 42,C 22,C 21) -179.15 0.000902 -0.29 -179.43
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 35 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.924529 -2.267573 4.563310
C 5.852404 -1.520349 3.467321
C 7.116933 -0.978280 2.877530
C 6.969239 -0.336893 1.507500
C 8.225178 0.470262 1.203341
C 9.335020 -0.560441 1.301817
C 10.532733 -0.338437 0.528630
C 10.586122 -0.453606 -0.951991
C 11.146726 0.925980 -1.313398
C 12.589542 1.120816 -0.816687
C 12.828279 0.534148 0.540593
C 14.071782 0.515479 1.207802
C 15.206110 1.283003 0.576736
C 16.543549 1.213280 1.310114
C 16.453587 0.918453 2.776178
C 17.582974 1.130411 3.552100
C 17.571074 0.842565 4.899735
C 16.452212 0.279534 5.492980
C 16.522612 0.005980 6.967556
C 15.436664 -0.914507 7.522975
C 14.250158 -1.138041 6.627963
C 13.206229 -1.846022 7.148012
C 12.027861 -2.086668 6.418288
C 10.933391 -2.674081 7.039671
C 9.714323 -2.768077 6.382627
C 8.542345 -3.125927 7.084230
C 7.319739 -2.960144 6.512377
C 7.209729 -2.554870 5.171155
C 8.366230 -2.386481 4.406440
C 9.624812 -2.399639 5.006779
C 10.770424 -1.883705 4.321571
C 10.676148 -1.420102 2.989043
C 9.453881 -1.518782 2.303053
C 8.188541 -2.056184 2.943326
C 11.799322 -0.642390 2.448665
C 11.721942 -0.009219 1.177745
C 12.998881 -0.521005 3.147329
C 14.113611 0.155729 2.551279
C 15.301980 0.384441 3.355557
C 15.318771 0.019387 4.718350
C 14.194074 -0.685608 5.294674
C 13.071907 -0.977864 4.505564
C 11.956114 -1.657314 5.061794
H 5.037096 -2.632504 5.060820
H 4.917565 -1.295808 2.978014
H 7.535577 -0.205451 3.550120
H 6.053921 0.257270 1.509241
H 6.886759 -1.091414 0.718312
H 8.312543 1.379017 1.802348
H 8.269349 0.707535 0.135080
H 9.577538 -0.558740 -1.352749
H 11.212985 -1.256679 -1.352464
H 11.127286 1.084640 -2.393139
H 10.495662 1.678705 -0.857616
H 13.247542 0.579540 -1.510003
H 12.856231 2.175065 -0.877509
H 14.877156 2.327050 0.527663
H 15.367164 0.942618 -0.446668
H 17.168838 0.425147 0.871806
H 17.076920 2.153879 1.155837
H 18.471653 1.537905 3.092098
H 18.450444 1.025794 5.500919
H 16.500572 0.970356 7.485344
H 17.502560 -0.432782 7.176984
H 15.869961 -1.897164 7.736385
H 15.074904 -0.526798 8.479089
H 13.267790 -2.225626 8.158364
H 11.016502 -2.996683 8.066805
H 8.637197 -3.484850 8.098716
H 6.421152 -3.127282 7.090043
H 7.888143 -2.979509 2.419926
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.195736 -4.285093 8.623407
1 C 6.0000 0 12.011 11.059440 -2.873044 6.552287
2 C 6.0000 0 12.011 13.449054 -1.848682 5.437743
3 C 6.0000 0 12.011 13.169953 -0.636636 2.848763
4 C 6.0000 0 12.011 15.543335 0.888666 2.273986
5 C 6.0000 0 12.011 17.640631 -1.059080 2.460078
6 C 6.0000 0 12.011 19.903980 -0.639553 0.998965
7 C 6.0000 0 12.011 20.004871 -0.857190 -1.799003
8 C 6.0000 0 12.011 21.064259 1.749848 -2.481963
9 C 6.0000 0 12.011 23.790786 2.118036 -1.543314
10 C 6.0000 0 12.011 24.241934 1.009394 1.021572
11 C 6.0000 0 12.011 26.591814 0.974113 2.282415
12 C 6.0000 0 12.011 28.735384 2.424524 1.089873
13 C 6.0000 0 12.011 31.262777 2.292766 2.475757
14 C 6.0000 0 12.011 31.092773 1.735624 5.246216
15 C 6.0000 0 12.011 33.227005 2.136168 6.712496
16 C 6.0000 0 12.011 33.204517 1.592217 9.259157
17 C 6.0000 0 12.011 31.090175 0.528244 10.380227
18 C 6.0000 0 12.011 31.223211 0.011301 13.166772
19 C 6.0000 0 12.011 29.171067 -1.728167 14.216362
20 C 6.0000 0 12.011 26.928896 -2.150585 12.525036
21 C 6.0000 0 12.011 24.956155 -3.488476 13.507785
22 C 6.0000 0 12.011 22.729362 -3.943230 12.128806
23 C 6.0000 0 12.011 20.661114 -5.053281 13.303049
24 C 6.0000 0 12.011 18.357411 -5.230907 12.061417
25 C 6.0000 0 12.011 16.142693 -5.907146 13.387255
26 C 6.0000 0 12.011 13.832302 -5.593861 12.306608
27 C 6.0000 0 12.011 13.624413 -4.828005 9.772067
28 C 6.0000 0 12.011 15.809883 -4.509795 8.326965
29 C 6.0000 0 12.011 18.188258 -4.534661 9.461441
30 C 6.0000 0 12.011 20.353151 -3.559686 8.166586
31 C 6.0000 0 12.011 20.174996 -2.683603 5.648473
32 C 6.0000 0 12.011 17.865246 -2.870082 4.352139
33 C 6.0000 0 12.011 15.474100 -3.885624 5.562081
34 C 6.0000 0 12.011 22.297487 -1.213941 4.627305
35 C 6.0000 0 12.011 22.151261 -0.017422 2.225615
36 C 6.0000 0 12.011 24.564326 -0.984557 5.947590
37 C 6.0000 0 12.011 26.670860 0.294286 4.821219
38 C 6.0000 0 12.011 28.916552 0.726488 6.341083
39 C 6.0000 0 12.011 28.948282 0.036636 8.916390
40 C 6.0000 0 12.011 26.822913 -1.295612 10.005484
41 C 6.0000 0 12.011 24.702325 -1.847896 8.514281
42 C 6.0000 0 12.011 22.593781 -3.131869 9.565405
43 H 1.0000 0 1.008 9.518732 -4.974713 9.563564
44 H 1.0000 0 1.008 9.292851 -2.448723 5.627632
45 H 1.0000 0 1.008 14.240177 -0.388246 6.708755
46 H 1.0000 0 1.008 11.440252 0.486171 2.852053
47 H 1.0000 0 1.008 13.014088 -2.062473 1.357412
48 H 1.0000 0 1.008 15.708429 2.605964 3.405944
49 H 1.0000 0 1.008 15.626804 1.337048 0.255264
50 H 1.0000 0 1.008 18.098924 -1.055866 -2.556325
51 H 1.0000 0 1.008 21.189470 -2.374780 -2.555786
52 H 1.0000 0 1.008 21.027524 2.049673 -4.522377
53 H 1.0000 0 1.008 19.833927 3.172293 -1.620659
54 H 1.0000 0 1.008 25.034227 1.095172 -2.853493
55 H 1.0000 0 1.008 24.294755 4.110277 -1.658251
56 H 1.0000 0 1.008 28.113751 4.397488 0.997139
57 H 1.0000 0 1.008 29.039731 1.781291 -0.844081
58 H 1.0000 0 1.008 32.444402 0.803412 1.647475
59 H 1.0000 0 1.008 32.270701 4.070242 2.184215
60 H 1.0000 0 1.008 34.906366 2.906219 5.843219
61 H 1.0000 0 1.008 34.866285 1.938469 10.395229
62 H 1.0000 0 1.008 31.181562 1.833707 14.145250
63 H 1.0000 0 1.008 33.075046 -0.817839 13.562535
64 H 1.0000 0 1.008 29.989880 -3.585120 14.619649
65 H 1.0000 0 1.008 28.487441 -0.995505 16.023157
66 H 1.0000 0 1.008 25.072489 -4.205825 15.417074
67 H 1.0000 0 1.008 20.818172 -5.662911 15.244051
68 H 1.0000 0 1.008 16.321936 -6.585412 15.304356
69 H 1.0000 0 1.008 12.134218 -5.909707 13.398239
70 H 1.0000 0 1.008 14.906431 -5.630455 4.572997
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:38.367
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.72597457100965
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3840367 -0.108384E+03 0.971E-02 0.91 0.0 T
2 -108.3840192 0.175188E-04 0.597E-02 0.91 1.0 T
3 -108.3833729 0.646303E-03 0.839E-02 0.91 1.0 T
4 -108.3840436 -0.670756E-03 0.544E-03 0.91 2.2 T
5 -108.3840458 -0.221691E-05 0.209E-03 0.91 5.7 T
6 -108.3840462 -0.362769E-06 0.715E-04 0.91 16.6 T
7 -108.3840462 -0.162736E-08 0.402E-04 0.91 29.5 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6525604 -17.7571
... ... ... ...
94 2.0000 -0.3822779 -10.4023
95 2.0000 -0.3795032 -10.3268
96 2.0000 -0.3741298 -10.1806
97 2.0000 -0.3660124 -9.9597
98 2.0000 -0.3621708 -9.8552
99 2.0000 -0.3431927 -9.3387
100 2.0000 -0.3195173 -8.6945 (HOMO)
101 -0.2860488 -7.7838 (LUMO)
102 -0.2526822 -6.8758
103 -0.2430304 -6.6132
104 -0.2306262 -6.2757
105 -0.2275803 -6.1928
... ... ...
200 0.7580367 20.6272
-------------------------------------------------------------
HL-Gap 0.0334685 Eh 0.9107 eV
Fermi-level -0.3027830 Eh -8.2391 eV
SCC (total) 0 d, 0 h, 0 min, 0.152 sec
SCC setup ... 0 min, 0.001 sec ( 0.398%)
Dispersion ... 0 min, 0.002 sec ( 1.085%)
classical contributions ... 0 min, 0.000 sec ( 0.225%)
integral evaluation ... 0 min, 0.022 sec ( 14.474%)
iterations ... 0 min, 0.047 sec ( 31.158%)
molecular gradient ... 0 min, 0.079 sec ( 52.097%)
printout ... 0 min, 0.001 sec ( 0.551%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.464973231183 Eh ::
:: gradient norm 0.137825420330 Eh/a0 ::
:: HOMO-LUMO gap 0.910723236737 eV ::
::.................................................::
:: SCC energy -108.384046198397 Eh ::
:: -> isotropic ES 0.005954622418 Eh ::
:: -> anisotropic ES 0.012170638418 Eh ::
:: -> anisotropic XC 0.047873210816 Eh ::
:: -> dispersion -0.113576145957 Eh ::
:: repulsion energy 1.918941121651 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.464973231183 Eh |
| GRADIENT NORM 0.137825420330 Eh/α |
| HOMO-LUMO GAP 0.910723236737 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:38.549
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.182 sec
* cpu-time: 0 d, 0 h, 0 min, 0.181 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.153 sec
* cpu-time: 0 d, 0 h, 0 min, 0.152 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.464973231180
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.464973231 Eh
Current gradient norm .... 0.137825420 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 .... 0.017943249
Lowest eigenvalues of augmented Hessian:
-1.237420335 -0.023219936 -0.000014561 0.008187243 0.009143699
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 6.495405990
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0431894163 RMS(Int)= 0.3876106206
Iter 1: RMS(Cart)= 0.0006548111 RMS(Int)= 0.0002642846
Iter 2: RMS(Cart)= 0.0000211244 RMS(Int)= 0.0000103596
Iter 3: RMS(Cart)= 0.0000008319 RMS(Int)= 0.0000004117
Iter 4: RMS(Cart)= 0.0000000320 RMS(Int)= 0.0000000189
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0054709955 0.0000050000 NO
RMS gradient 0.0045178449 0.0001000000 NO
MAX gradient 0.0323493249 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0672448683 0.0040000000 NO
........................................................
Max(Bonds) 0.0060 Max(Angles) 0.35
Max(Dihed) 3.85 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) 1.3284 -0.003273 0.0002 1.3287
2. B(C 2,C 1) 1.4969 -0.000096 0.0000 1.4969
3. B(C 3,C 2) 1.5199 -0.004085 0.0003 1.5203
4. B(C 4,C 3) 1.5236 0.000557 0.0005 1.5241
5. B(C 5,C 4) 1.5178 0.002227 0.0009 1.5187
6. B(C 6,C 5) 1.4428 0.007918 -0.0060 1.4367
7. B(C 7,C 6) 1.4861 -0.009483 0.0022 1.4882
8. B(C 8,C 7) 1.5324 -0.004563 0.0004 1.5328
9. B(C 9,C 8) 1.5383 0.002939 0.0007 1.5390
10. B(C 10,C 9) 1.4978 -0.005606 -0.0000 1.4978
11. B(C 11,C 10) 1.4113 0.025491 -0.0014 1.4099
12. B(C 12,C 11) 1.5080 0.003413 -0.0002 1.5078
13. B(C 13,C 12) 1.5269 -0.000159 -0.0002 1.5267
14. B(C 14,C 13) 1.4981 -0.001573 -0.0001 1.4980
15. B(C 15,C 14) 1.3865 0.004789 -0.0003 1.3862
16. B(C 16,C 15) 1.3781 -0.007069 0.0006 1.3787
17. B(C 17,C 16) 1.3859 0.003607 -0.0002 1.3857
18. B(C 18,C 17) 1.5014 -0.001006 -0.0001 1.5013
19. B(C 19,C 18) 1.5281 -0.001168 -0.0004 1.5277
20. B(C 20,C 19) 1.5029 -0.000891 0.0000 1.5030
21. B(C 21,C 20) 1.3644 -0.001276 -0.0002 1.3642
22. B(C 22,C 21) 1.4068 -0.007396 0.0008 1.4076
23. B(C 23,C 22) 1.3889 0.000209 -0.0002 1.3887
24. B(C 24,C 23) 1.3880 -0.006354 0.0004 1.3885
25. B(C 25,C 24) 1.4120 -0.001528 0.0003 1.4123
26. B(C 26,C 25) 1.3599 -0.002510 0.0001 1.3599
27. B(C 27,C 26) 1.4054 -0.000887 0.0004 1.4058
28. B(C 27,C 0) 1.4504 -0.002294 0.0002 1.4506
29. B(C 28,C 27) 1.3967 0.001620 -0.0008 1.3959
30. B(C 29,C 28) 1.3945 -0.008493 0.0013 1.3957
31. B(C 29,C 24) 1.4271 -0.000079 -0.0001 1.4271
32. B(C 30,C 29) 1.4311 0.004685 -0.0008 1.4303
33. B(C 31,C 30) 1.4140 -0.007425 0.0017 1.4157
34. B(C 32,C 31) 1.4051 -0.017292 -0.0007 1.4043
35. B(C 32,C 5) 1.3910 -0.006931 0.0004 1.3914
36. B(C 33,C 32) 1.5165 -0.000617 -0.0006 1.5159
37. B(C 33,C 28) 1.5104 -0.003547 0.0001 1.5105
38. B(C 33,C 2) 1.5214 -0.005787 -0.0002 1.5212
39. B(C 34,C 31) 1.4691 0.032349 -0.0014 1.4677
40. B(C 35,C 34) 1.4220 -0.007637 -0.0006 1.4214
41. B(C 35,C 10) 1.3875 -0.017140 0.0008 1.3883
42. B(C 35,C 6) 1.3943 -0.000579 -0.0002 1.3941
43. B(C 36,C 34) 1.3935 -0.009077 0.0009 1.3944
44. B(C 37,C 36) 1.4338 0.013831 -0.0013 1.4325
45. B(C 37,C 11) 1.3914 -0.017961 0.0012 1.3926
46. B(C 38,C 37) 1.4531 0.010441 -0.0007 1.4523
47. B(C 38,C 14) 1.3954 -0.006055 0.0004 1.3957
48. B(C 39,C 38) 1.4109 -0.004866 -0.0000 1.4109
49. B(C 39,C 17) 1.3973 -0.004021 0.0003 1.3976
50. B(C 40,C 39) 1.4471 0.009360 -0.0005 1.4467
51. B(C 40,C 20) 1.4091 -0.004986 0.0007 1.4097
52. B(C 41,C 40) 1.4026 0.000946 -0.0005 1.4021
53. B(C 41,C 36) 1.4349 0.006101 -0.0003 1.4345
54. B(C 42,C 41) 1.4199 0.002280 0.0006 1.4205
55. B(C 42,C 30) 1.4160 0.002182 -0.0006 1.4154
56. B(C 42,C 22) 1.4246 0.000264 0.0001 1.4248
57. B(H 43,C 0) 1.0808 -0.000191 -0.0000 1.0808
58. B(H 44,C 1) 1.0788 -0.000479 0.0000 1.0788
59. B(H 45,C 2) 1.1068 0.000637 0.0001 1.1068
60. B(H 46,C 3) 1.0913 -0.001927 0.0001 1.0913
61. B(H 47,C 3) 1.0950 0.001200 -0.0001 1.0948
62. B(H 48,C 4) 1.0919 0.006073 -0.0007 1.0912
63. B(H 49,C 4) 1.0952 -0.001851 0.0000 1.0952
64. B(H 50,C 7) 1.0904 -0.001990 -0.0000 1.0903
65. B(H 51,C 7) 1.0947 0.004920 -0.0003 1.0943
66. B(H 52,C 8) 1.0915 -0.002302 0.0002 1.0917
67. B(H 53,C 8) 1.0946 0.001247 -0.0002 1.0945
68. B(H 54,C 9) 1.0985 -0.000358 -0.0001 1.0984
69. B(H 55,C 9) 1.0892 -0.001368 0.0002 1.0894
70. B(H 56,C 12) 1.0957 -0.000177 0.0000 1.0958
71. B(H 57,C 12) 1.0905 -0.001448 0.0002 1.0907
72. B(H 58,C 13) 1.0974 0.000362 0.0001 1.0974
73. B(H 59,C 13) 1.0923 -0.000410 -0.0000 1.0922
74. B(H 60,C 15) 1.0805 -0.000321 0.0000 1.0805
75. B(H 61,C 16) 1.0809 -0.000151 0.0000 1.0809
76. B(H 62,C 18) 1.0948 -0.000229 0.0001 1.0949
77. B(H 63,C 18) 1.0939 0.000111 -0.0000 1.0939
78. B(H 64,C 19) 1.0949 -0.000235 0.0003 1.0952
79. B(H 65,C 19) 1.0933 0.000219 -0.0002 1.0931
80. B(H 66,C 21) 1.0811 -0.000410 0.0000 1.0811
81. B(H 67,C 23) 1.0798 -0.000425 0.0000 1.0799
82. B(H 68,C 25) 1.0803 -0.000102 -0.0000 1.0803
83. B(H 69,C 26) 1.0812 -0.000028 -0.0000 1.0812
84. B(H 70,C 33) 1.1030 0.001756 -0.0001 1.1029
85. A(C 1,C 0,C 27) 120.35 -0.000215 -0.00 120.35
86. A(C 27,C 0,H 43) 117.89 0.000272 -0.01 117.88
87. A(C 1,C 0,H 43) 121.67 -0.000191 0.02 121.70
88. A(C 0,C 1,C 2) 118.87 0.000965 0.01 118.89
89. A(C 0,C 1,H 44) 122.57 -0.000177 -0.02 122.55
90. A(C 2,C 1,H 44) 118.55 -0.000771 -0.00 118.55
91. A(C 33,C 2,H 45) 101.66 0.001068 -0.15 101.51
92. A(C 3,C 2,C 33) 113.98 -0.000058 0.02 114.00
93. A(C 1,C 2,H 45) 109.45 0.000904 0.03 109.48
94. A(C 1,C 2,C 33) 108.75 -0.002481 0.20 108.95
95. A(C 1,C 2,C 3) 115.21 0.004589 -0.07 115.13
96. A(C 3,C 2,H 45) 106.85 -0.004445 -0.05 106.81
97. A(C 2,C 3,C 4) 108.87 0.003562 -0.01 108.86
98. A(C 4,C 3,H 46) 113.78 -0.003357 0.07 113.85
99. A(C 2,C 3,H 47) 111.48 -0.000781 0.12 111.60
100. A(C 4,C 3,H 47) 106.46 0.000363 -0.05 106.41
101. A(C 2,C 3,H 46) 108.05 -0.000767 -0.12 107.93
102. A(H 46,C 3,H 47) 108.25 0.000929 0.00 108.25
103. A(C 3,C 4,H 48) 113.41 0.000892 0.13 113.54
104. A(C 3,C 4,H 49) 110.04 0.001401 -0.10 109.94
105. A(C 5,C 4,H 48) 118.10 0.013108 0.13 118.23
106. A(C 3,C 4,C 5) 103.30 -0.009711 0.06 103.36
107. A(H 48,C 4,H 49) 110.58 0.001356 -0.11 110.47
108. A(C 5,C 4,H 49) 100.42 -0.008583 -0.22 100.21
109. A(C 4,C 5,C 6) 117.89 -0.006614 -0.20 117.69
110. A(C 4,C 5,C 32) 125.24 0.000576 0.35 125.59
111. A(C 6,C 5,C 32) 114.89 0.005360 0.32 115.20
112. A(C 7,C 6,C 35) 116.84 -0.001042 -0.12 116.72
113. A(C 5,C 6,C 35) 119.66 0.009113 0.14 119.80
114. A(C 5,C 6,C 7) 123.49 -0.008065 -0.17 123.33
115. A(C 6,C 7,H 51) 116.23 0.011180 -0.17 116.06
116. A(C 8,C 7,H 50) 109.79 0.001361 0.08 109.87
117. A(C 6,C 7,H 50) 109.90 -0.000651 0.01 109.91
118. A(C 6,C 7,C 8) 100.27 -0.014252 0.30 100.57
119. A(H 50,C 7,H 51) 108.94 -0.002254 -0.03 108.90
120. A(C 8,C 7,H 51) 111.39 0.003850 -0.17 111.22
121. A(C 7,C 8,C 9) 112.40 0.006895 -0.02 112.38
122. A(C 9,C 8,H 52) 108.52 -0.001298 -0.04 108.48
123. A(C 7,C 8,H 52) 110.96 -0.005243 0.01 110.96
124. A(C 9,C 8,H 53) 109.65 -0.001564 0.02 109.68
125. A(H 52,C 8,H 53) 107.54 0.001297 -0.02 107.52
126. A(C 7,C 8,H 53) 107.66 -0.000279 0.04 107.70
127. A(C 8,C 9,H 55) 109.53 0.002986 -0.06 109.47
128. A(C 10,C 9,H 55) 113.00 0.001296 -0.23 112.77
129. A(C 8,C 9,C 10) 113.11 -0.002571 0.00 113.11
130. A(C 10,C 9,H 54) 106.47 0.001358 0.23 106.70
131. A(C 8,C 9,H 54) 107.19 -0.003583 0.12 107.31
132. A(H 54,C 9,H 55) 107.16 0.000283 -0.05 107.11
133. A(C 11,C 10,C 35) 118.70 -0.001802 -0.13 118.57
134. A(C 9,C 10,C 35) 116.26 -0.010573 -0.04 116.22
135. A(C 9,C 10,C 11) 125.03 0.012352 0.10 125.14
136. A(C 10,C 11,C 37) 119.10 -0.005060 -0.04 119.07
137. A(C 12,C 11,C 37) 120.87 -0.000982 -0.05 120.82
138. A(C 10,C 11,C 12) 117.27 0.005006 -0.06 117.21
139. A(H 56,C 12,H 57) 107.44 0.001094 -0.03 107.41
140. A(C 13,C 12,H 57) 107.89 -0.001780 -0.01 107.88
141. A(C 11,C 12,C 13) 115.76 0.001004 -0.09 115.67
142. A(C 11,C 12,H 57) 110.18 0.001255 -0.02 110.16
143. A(C 13,C 12,H 56) 109.15 -0.000670 0.07 109.21
144. A(C 11,C 12,H 56) 106.13 -0.000836 0.09 106.22
145. A(C 12,C 13,C 14) 115.24 -0.000647 -0.10 115.14
146. A(H 58,C 13,H 59) 106.49 -0.000136 0.03 106.51
147. A(C 12,C 13,H 59) 108.70 0.000027 0.04 108.73
148. A(C 14,C 13,H 59) 109.70 0.000594 0.08 109.77
149. A(C 14,C 13,H 58) 106.48 -0.000273 0.00 106.49
150. A(C 12,C 13,H 58) 109.88 0.000468 -0.03 109.85
151. A(C 13,C 14,C 15) 117.95 -0.000367 0.12 118.07
152. A(C 15,C 14,C 38) 119.89 0.000994 -0.00 119.89
153. A(C 13,C 14,C 38) 122.09 -0.000607 -0.12 121.97
154. A(C 14,C 15,C 16) 120.55 -0.001361 -0.00 120.55
155. A(C 16,C 15,H 60) 120.15 0.000760 -0.00 120.14
156. A(C 14,C 15,H 60) 119.30 0.000599 0.01 119.30
157. A(C 15,C 16,H 61) 120.10 0.000874 -0.01 120.09
158. A(C 17,C 16,H 61) 119.18 0.000160 0.01 119.19
159. A(C 15,C 16,C 17) 120.69 -0.001043 -0.00 120.69
160. A(C 18,C 17,C 39) 123.27 0.001499 -0.14 123.13
161. A(C 16,C 17,C 39) 119.55 0.000686 0.00 119.55
162. A(C 16,C 17,C 18) 117.17 -0.002184 0.13 117.30
163. A(C 19,C 18,H 62) 110.15 0.000528 0.07 110.22
164. A(C 19,C 18,H 63) 108.99 -0.000207 -0.05 108.94
165. A(H 62,C 18,H 63) 106.31 -0.000090 0.02 106.33
166. A(C 17,C 18,H 63) 107.64 -0.000146 0.07 107.72
167. A(C 17,C 18,H 62) 107.64 -0.000043 0.06 107.70
168. A(C 17,C 18,C 19) 115.68 -0.000059 -0.16 115.52
169. A(C 20,C 19,H 65) 108.20 0.000307 0.15 108.35
170. A(C 20,C 19,H 64) 107.16 -0.000201 -0.05 107.11
171. A(C 18,C 19,C 20) 115.73 -0.000315 -0.10 115.63
172. A(C 18,C 19,H 64) 109.28 -0.000027 -0.02 109.26
173. A(H 64,C 19,H 65) 106.19 -0.000302 0.02 106.21
174. A(C 18,C 19,H 65) 109.84 0.000515 0.01 109.85
175. A(C 19,C 20,C 21) 117.02 -0.004307 0.11 117.13
176. A(C 21,C 20,C 40) 119.79 0.001835 -0.02 119.77
177. A(C 19,C 20,C 40) 123.17 0.002468 -0.10 123.07
178. A(C 20,C 21,C 22) 122.14 0.000015 -0.01 122.13
179. A(C 22,C 21,H 66) 118.19 0.000120 -0.00 118.19
180. A(C 20,C 21,H 66) 119.66 -0.000140 0.02 119.68
181. A(C 21,C 22,C 23) 120.02 -0.004845 0.04 120.06
182. A(C 23,C 22,C 42) 120.92 0.004161 -0.05 120.87
183. A(C 21,C 22,C 42) 118.98 0.000650 0.01 119.00
184. A(C 22,C 23,C 24) 120.59 -0.001099 0.01 120.60
185. A(C 24,C 23,H 67) 119.84 0.000690 0.01 119.85
186. A(C 22,C 23,H 67) 119.42 0.000321 0.02 119.45
187. A(C 23,C 24,C 29) 119.60 0.000003 -0.01 119.59
188. A(C 23,C 24,C 25) 120.72 -0.001545 0.01 120.74
189. A(C 25,C 24,C 29) 119.50 0.001447 0.00 119.50
190. A(C 24,C 25,C 26) 120.42 -0.001061 -0.00 120.42
191. A(C 26,C 25,H 68) 120.95 0.000398 0.01 120.97
192. A(C 24,C 25,H 68) 118.55 0.000607 -0.00 118.55
193. A(C 25,C 26,C 27) 120.45 -0.000427 0.01 120.46
194. A(C 27,C 26,H 69) 119.30 0.001237 -0.03 119.27
195. A(C 25,C 26,H 69) 120.24 -0.000818 0.02 120.27
196. A(C 26,C 27,C 28) 119.50 -0.000647 0.03 119.53
197. A(C 0,C 27,C 28) 118.71 -0.003748 0.07 118.78
198. A(C 0,C 27,C 26) 121.76 0.004367 -0.09 121.67
199. A(C 29,C 28,C 33) 121.69 -0.003285 -0.10 121.58
200. A(C 27,C 28,C 33) 117.34 0.001835 0.15 117.50
201. A(C 27,C 28,C 29) 120.70 0.001174 -0.01 120.68
202. A(C 28,C 29,C 30) 120.86 -0.001779 0.01 120.87
203. A(C 24,C 29,C 30) 120.29 0.002421 -0.01 120.28
204. A(C 24,C 29,C 28) 118.30 -0.000954 0.00 118.30
205. A(C 31,C 30,C 42) 119.74 -0.001884 -0.00 119.74
206. A(C 29,C 30,C 42) 118.53 -0.003018 0.03 118.56
207. A(C 29,C 30,C 31) 121.07 0.004834 -0.05 121.01
208. A(C 32,C 31,C 34) 121.51 0.005192 -0.04 121.47
209. A(C 30,C 31,C 34) 117.98 0.000574 -0.02 117.96
210. A(C 30,C 31,C 32) 119.67 -0.006033 0.05 119.72
211. A(C 31,C 32,C 33) 123.00 0.006436 -0.05 122.95
212. A(C 5,C 32,C 33) 118.47 0.004052 0.28 118.76
213. A(C 5,C 32,C 31) 112.17 -0.014067 0.11 112.28
214. A(C 28,C 33,C 32) 112.85 -0.000213 0.03 112.88
215. A(C 2,C 33,C 32) 108.56 -0.003238 -0.26 108.31
216. A(C 2,C 33,C 28) 106.24 -0.002076 0.12 106.37
217. A(C 32,C 33,H 70) 108.88 -0.000994 -0.02 108.86
218. A(C 28,C 33,H 70) 107.98 0.002095 -0.06 107.91
219. A(C 2,C 33,H 70) 112.38 0.004581 0.19 112.57
220. A(C 35,C 34,C 36) 117.14 -0.004022 -0.02 117.12
221. A(C 31,C 34,C 36) 121.32 -0.002927 0.02 121.34
222. A(C 31,C 34,C 35) 121.52 0.006987 0.00 121.52
223. A(C 10,C 35,C 34) 122.78 0.007913 0.09 122.87
224. A(C 6,C 35,C 34) 110.94 -0.020824 0.09 111.03
225. A(C 6,C 35,C 10) 123.97 0.011988 -0.02 123.95
226. A(C 37,C 36,C 41) 120.28 -0.002465 0.02 120.29
227. A(C 34,C 36,C 41) 119.38 -0.001262 0.01 119.40
228. A(C 34,C 36,C 37) 120.13 0.003507 -0.05 120.08
229. A(C 36,C 37,C 38) 118.69 -0.000703 0.03 118.71
230. A(C 11,C 37,C 38) 121.22 0.002112 -0.03 121.19
231. A(C 11,C 37,C 36) 120.00 -0.001472 0.04 120.04
232. A(C 37,C 38,C 39) 120.24 0.000176 -0.02 120.22
233. A(C 14,C 38,C 39) 119.36 0.000485 0.00 119.36
234. A(C 14,C 38,C 37) 120.36 -0.000689 0.03 120.39
235. A(C 38,C 39,C 40) 120.10 0.000934 -0.01 120.09
236. A(C 17,C 39,C 40) 120.02 -0.001181 0.04 120.06
237. A(C 17,C 39,C 38) 119.80 0.000225 -0.01 119.79
238. A(C 39,C 40,C 41) 119.95 0.002150 -0.00 119.95
239. A(C 20,C 40,C 41) 119.82 0.000139 0.02 119.84
240. A(C 20,C 40,C 39) 120.15 -0.002297 -0.02 120.14
241. A(C 40,C 41,C 42) 120.53 -0.002733 0.02 120.55
242. A(C 36,C 41,C 42) 118.89 0.002761 -0.02 118.87
243. A(C 36,C 41,C 40) 120.46 -0.000095 -0.00 120.46
244. A(C 30,C 42,C 41) 121.99 0.002591 0.01 122.00
245. A(C 22,C 42,C 41) 118.53 -0.000003 -0.04 118.49
246. A(C 22,C 42,C 30) 119.46 -0.002607 0.03 119.48
247. D(C 2,C 1,C 0,C 27) -0.25 0.000658 -0.26 -0.51
248. D(H 44,C 1,C 0,C 27) 179.13 0.002454 -0.46 178.67
249. D(H 44,C 1,C 0,H 43) -4.36 -0.000181 -0.23 -4.59
250. D(C 2,C 1,C 0,H 43) 176.26 -0.001976 -0.03 176.23
251. D(C 3,C 2,C 1,H 44) -9.24 0.003512 0.27 -8.96
252. D(C 33,C 2,C 1,C 0) 40.81 0.003732 -0.06 40.75
253. D(C 33,C 2,C 1,H 44) -138.59 0.002007 0.13 -138.47
254. D(H 45,C 2,C 1,H 44) 111.16 0.001557 0.18 111.34
255. D(H 45,C 2,C 1,C 0) -69.44 0.003283 0.00 -69.44
256. D(C 3,C 2,C 1,C 0) 170.16 0.005237 0.09 170.25
257. D(H 46,C 3,C 2,C 33) 168.27 -0.003165 -0.52 167.75
258. D(C 4,C 3,C 2,C 33) -67.70 -0.005548 -0.52 -68.22
259. D(C 4,C 3,C 2,C 1) 165.56 -0.006108 -0.76 164.80
260. D(H 47,C 3,C 2,C 33) 49.44 -0.003362 -0.51 48.93
261. D(H 46,C 3,C 2,C 1) 41.53 -0.003725 -0.76 40.77
262. D(H 47,C 3,C 2,H 45) 160.90 -0.004758 -0.71 160.18
263. D(C 4,C 3,C 2,H 45) 43.75 -0.006945 -0.72 43.04
264. D(H 47,C 3,C 2,C 1) -77.30 -0.003921 -0.75 -78.05
265. D(H 46,C 3,C 2,H 45) -80.28 -0.004562 -0.72 -80.99
266. D(H 48,C 4,C 3,C 2) -71.22 -0.003877 -0.81 -72.03
267. D(C 5,C 4,C 3,C 2) 57.82 0.006101 -0.51 57.31
268. D(H 48,C 4,C 3,H 47) 168.48 -0.005086 -0.92 167.56
269. D(H 49,C 4,C 3,C 2) 164.32 -0.007408 -0.72 163.61
270. D(H 49,C 4,C 3,H 46) -75.12 -0.008051 -0.83 -75.95
271. D(H 49,C 4,C 3,H 47) 44.03 -0.008617 -0.83 43.20
272. D(C 5,C 4,C 3,H 46) 178.38 0.005458 -0.62 177.76
273. D(C 5,C 4,C 3,H 47) -62.48 0.004892 -0.61 -63.09
274. D(H 48,C 4,C 3,H 46) 49.34 -0.004520 -0.93 48.41
275. D(C 6,C 5,C 4,H 48) -81.08 -0.001040 0.10 -80.98
276. D(C 6,C 5,C 4,H 49) 39.15 0.001298 -0.15 38.99
277. D(C 6,C 5,C 4,C 3) 152.82 -0.003066 -0.23 152.59
278. D(C 32,C 5,C 4,H 48) 82.01 -0.003074 1.83 83.84
279. D(C 32,C 5,C 4,H 49) -157.76 -0.000736 1.58 -156.18
280. D(C 32,C 5,C 4,C 3) -44.08 -0.005100 1.50 -42.58
281. D(C 35,C 6,C 5,C 4) 109.95 -0.022417 2.40 112.35
282. D(C 35,C 6,C 5,C 32) -54.87 -0.020037 0.81 -54.07
283. D(C 7,C 6,C 5,C 4) -70.68 -0.021741 3.85 -66.83
284. D(C 7,C 6,C 5,C 32) 124.50 -0.019361 2.26 126.75
285. D(H 51,C 7,C 6,C 35) 64.51 -0.002709 0.28 64.79
286. D(H 50,C 7,C 6,C 5) 9.40 0.001616 -1.31 8.08
287. D(C 8,C 7,C 6,C 35) -55.65 -0.003329 0.38 -55.28
288. D(C 8,C 7,C 6,C 5) 124.96 -0.004048 -1.05 123.91
289. D(H 51,C 7,C 6,C 5) -114.88 -0.003428 -1.15 -116.02
290. D(H 50,C 7,C 6,C 35) -171.22 0.002336 0.11 -171.11
291. D(H 53,C 8,C 7,H 51) -178.16 -0.003225 -0.15 -178.31
292. D(H 53,C 8,C 7,H 50) 61.09 -0.003814 -0.05 61.04
293. D(H 52,C 8,C 7,H 51) 64.42 -0.001702 -0.16 64.25
294. D(H 52,C 8,C 7,C 6) -171.99 0.004861 -0.27 -172.25
295. D(H 52,C 8,C 7,H 50) -56.33 -0.002292 -0.07 -56.40
296. D(C 9,C 8,C 7,H 51) -57.31 -0.001106 -0.10 -57.41
297. D(H 53,C 8,C 7,C 6) -54.56 0.003338 -0.25 -54.82
298. D(C 9,C 8,C 7,H 50) -178.06 -0.001695 -0.00 -178.06
299. D(C 9,C 8,C 7,C 6) 66.29 0.005457 -0.21 66.09
300. D(H 55,C 9,C 8,H 53) -46.66 -0.001685 1.04 -45.62
301. D(H 55,C 9,C 8,C 7) -166.37 -0.004728 0.98 -165.39
302. D(H 55,C 9,C 8,H 52) 70.54 -0.001749 1.01 71.55
303. D(H 54,C 9,C 8,H 52) -45.40 -0.001673 1.04 -44.37
304. D(H 54,C 9,C 8,H 53) -162.60 -0.001609 1.06 -161.54
305. D(C 10,C 9,C 8,H 53) 80.35 0.000463 0.69 81.05
306. D(H 54,C 9,C 8,C 7) 77.69 -0.004653 1.00 78.70
307. D(C 10,C 9,C 8,H 52) -162.45 0.000399 0.67 -161.78
308. D(C 10,C 9,C 8,C 7) -39.35 -0.002580 0.63 -38.72
309. D(C 11,C 10,C 9,C 8) 176.96 -0.005235 -0.23 176.74
310. D(C 11,C 10,C 9,H 54) 59.49 -0.000296 -0.53 58.96
311. D(C 35,C 10,C 9,H 55) 121.15 -0.003936 -1.30 119.86
312. D(C 35,C 10,C 9,C 8) -4.01 -0.006958 -1.03 -5.04
313. D(C 11,C 10,C 9,H 55) -57.88 -0.002213 -0.49 -58.37
314. D(C 35,C 10,C 9,H 54) -121.48 -0.002019 -1.34 -122.81
315. D(C 37,C 11,C 10,C 35) -10.21 -0.001383 -0.90 -11.11
316. D(C 37,C 11,C 10,C 9) 168.80 -0.003218 -1.74 167.05
317. D(C 12,C 11,C 10,C 35) -171.57 0.002152 -0.51 -172.08
318. D(C 12,C 11,C 10,C 9) 7.44 0.000317 -1.35 6.09
319. D(H 57,C 12,C 11,C 37) 143.07 0.000102 0.23 143.30
320. D(H 57,C 12,C 11,C 10) -55.92 -0.004270 -0.17 -56.09
321. D(H 56,C 12,C 11,C 37) -100.91 0.001560 0.24 -100.67
322. D(H 56,C 12,C 11,C 10) 60.10 -0.002813 -0.17 59.93
323. D(C 13,C 12,C 11,C 37) 20.34 0.000719 0.33 20.67
324. D(C 13,C 12,C 11,C 10) -178.65 -0.003654 -0.07 -178.73
325. D(H 59,C 13,C 12,H 56) -28.63 -0.000646 -1.06 -29.70
326. D(H 58,C 13,C 12,H 57) -28.35 -0.000795 -1.10 -29.45
327. D(H 58,C 13,C 12,H 56) -144.80 -0.000758 -1.10 -145.90
328. D(H 58,C 13,C 12,C 11) 95.58 0.000156 -1.20 94.38
329. D(H 59,C 13,C 12,C 11) -148.25 0.000267 -1.16 -149.41
330. D(C 14,C 13,C 12,H 57) -148.62 -0.000344 -1.01 -149.62
331. D(C 14,C 13,C 12,H 56) 94.93 -0.000307 -1.01 93.93
332. D(H 59,C 13,C 12,H 57) 87.82 -0.000683 -1.06 86.75
333. D(C 14,C 13,C 12,C 11) -24.68 0.000607 -1.11 -25.79
334. D(C 38,C 14,C 13,H 58) -105.02 -0.001716 1.37 -103.65
335. D(C 38,C 14,C 13,H 59) 140.13 -0.001704 1.30 141.43
336. D(C 15,C 14,C 13,H 58) 71.86 -0.001251 1.28 73.13
337. D(C 15,C 14,C 13,H 59) -43.00 -0.001238 1.21 -41.79
338. D(C 38,C 14,C 13,C 12) 17.09 -0.001737 1.26 18.35
339. D(C 15,C 14,C 13,C 12) -166.03 -0.001271 1.17 -164.86
340. D(H 60,C 15,C 14,C 38) 179.57 0.000153 0.09 179.67
341. D(H 60,C 15,C 14,C 13) 2.63 -0.000251 0.19 2.82
342. D(C 16,C 15,C 14,C 38) -1.29 0.000025 0.07 -1.22
343. D(C 16,C 15,C 14,C 13) -178.23 -0.000379 0.16 -178.07
344. D(H 61,C 16,C 15,C 14) -179.00 -0.000208 0.05 -178.95
345. D(C 17,C 16,C 15,H 60) -177.91 -0.000054 0.09 -177.81
346. D(C 17,C 16,C 15,C 14) 2.96 0.000076 0.12 3.08
347. D(H 61,C 16,C 15,H 60) 0.13 -0.000338 0.02 0.16
348. D(C 39,C 17,C 16,H 61) -178.97 0.000076 -0.08 -179.05
349. D(C 39,C 17,C 16,C 15) -0.91 -0.000191 -0.15 -1.06
350. D(C 18,C 17,C 16,H 61) 2.28 0.000009 0.11 2.39
351. D(C 18,C 17,C 16,C 15) -179.66 -0.000259 0.04 -179.62
352. D(H 63,C 18,C 17,C 39) 137.97 -0.000515 1.72 139.69
353. D(H 62,C 18,C 17,C 39) -107.80 -0.000712 1.81 -105.99
354. D(H 62,C 18,C 17,C 16) 70.89 -0.000655 1.61 72.51
355. D(H 63,C 18,C 17,C 16) -43.33 -0.000458 1.52 -41.81
356. D(C 19,C 18,C 17,C 39) 15.84 -0.000094 1.84 17.67
357. D(C 19,C 18,C 17,C 16) -165.47 -0.000037 1.64 -163.83
358. D(H 65,C 19,C 18,H 63) 100.41 0.000458 -3.25 97.16
359. D(H 65,C 19,C 18,C 17) -138.17 0.000065 -3.31 -141.49
360. D(H 64,C 19,C 18,H 63) -15.70 0.000546 -3.28 -18.98
361. D(H 64,C 19,C 18,H 62) -131.97 0.000475 -3.32 -135.29
362. D(H 64,C 19,C 18,C 17) 105.71 0.000153 -3.34 102.37
363. D(C 20,C 19,C 18,H 63) -136.73 0.001050 -3.13 -139.86
364. D(H 65,C 19,C 18,H 62) -15.85 0.000387 -3.30 -19.15
365. D(C 20,C 19,C 18,H 62) 107.00 0.000979 -3.17 103.83
366. D(C 20,C 19,C 18,C 17) -15.32 0.000657 -3.19 -18.51
367. D(C 40,C 20,C 19,H 65) 131.76 0.000291 2.98 134.73
368. D(C 40,C 20,C 19,H 64) -114.13 -0.000010 3.05 -111.07
369. D(C 40,C 20,C 19,C 18) 8.04 -0.000409 2.92 10.96
370. D(C 21,C 20,C 19,H 65) -49.97 0.000140 2.49 -47.48
371. D(C 21,C 20,C 19,H 64) 64.15 -0.000161 2.56 66.71
372. D(C 21,C 20,C 19,C 18) -173.68 -0.000559 2.43 -171.25
373. D(C 22,C 21,C 20,C 19) 178.22 -0.000827 0.67 178.89
374. D(H 66,C 21,C 20,C 40) 177.60 -0.000682 0.04 177.64
375. D(H 66,C 21,C 20,C 19) -0.74 -0.000553 0.52 -0.22
376. D(C 22,C 21,C 20,C 40) -3.45 -0.000956 0.19 -3.25
377. D(C 42,C 22,C 21,H 66) -176.65 0.000505 0.38 -176.27
378. D(C 42,C 22,C 21,C 20) 4.38 0.000778 0.23 4.61
379. D(C 23,C 22,C 21,H 66) 6.54 0.001080 0.32 6.86
380. D(C 23,C 22,C 21,C 20) -172.44 0.001353 0.17 -172.27
381. D(H 67,C 23,C 22,C 42) 179.59 0.000424 0.27 179.86
382. D(H 67,C 23,C 22,C 21) -3.66 -0.000283 0.33 -3.32
383. D(C 24,C 23,C 22,C 42) -4.69 -0.000899 0.12 -4.58
384. D(C 24,C 23,C 22,C 21) 172.06 -0.001606 0.18 172.24
385. D(C 29,C 24,C 23,H 67) -177.05 -0.000259 -0.02 -177.07
386. D(C 29,C 24,C 23,C 22) 7.25 0.001086 0.12 7.37
387. D(C 25,C 24,C 23,H 67) 7.81 0.000973 -0.09 7.72
388. D(C 25,C 24,C 23,C 22) -167.89 0.002318 0.05 -167.84
389. D(H 68,C 25,C 24,C 29) 174.73 -0.000788 0.06 174.79
390. D(H 68,C 25,C 24,C 23) -10.13 -0.002088 0.13 -10.00
391. D(C 26,C 25,C 24,C 29) -8.34 -0.001938 0.20 -8.14
392. D(C 26,C 25,C 24,C 23) 166.80 -0.003238 0.28 167.08
393. D(H 69,C 26,C 25,H 68) 3.87 0.000646 0.09 3.96
394. D(H 69,C 26,C 25,C 24) -172.98 0.001820 -0.05 -173.04
395. D(C 27,C 26,C 25,H 68) -176.89 -0.000034 0.17 -176.72
396. D(C 27,C 26,C 25,C 24) 6.25 0.001139 0.02 6.27
397. D(C 28,C 27,C 26,H 69) -177.60 -0.000124 -0.14 -177.74
398. D(C 28,C 27,C 26,C 25) 3.16 0.000566 -0.22 2.94
399. D(C 0,C 27,C 26,H 69) 4.18 0.001021 -0.61 3.58
400. D(C 0,C 27,C 26,C 25) -175.06 0.001711 -0.69 -175.74
401. D(C 28,C 27,C 0,H 43) 164.75 0.000525 -0.03 164.72
402. D(C 28,C 27,C 0,C 1) -18.61 -0.002027 0.19 -18.41
403. D(C 26,C 27,C 0,H 43) -17.02 -0.000559 0.44 -16.58
404. D(C 26,C 27,C 0,C 1) 159.62 -0.003111 0.66 160.28
405. D(C 33,C 28,C 27,C 26) 175.30 0.000883 -0.20 175.10
406. D(C 33,C 28,C 27,C 0) -6.43 -0.000084 0.25 -6.17
407. D(C 29,C 28,C 27,C 26) -10.60 -0.002283 0.19 -10.41
408. D(C 29,C 28,C 27,C 0) 167.67 -0.003249 0.64 168.31
409. D(C 30,C 29,C 28,C 33) 10.64 0.000804 0.41 11.05
410. D(C 30,C 29,C 28,C 27) -163.19 0.003788 -0.01 -163.20
411. D(C 24,C 29,C 28,C 33) -177.80 -0.001391 0.46 -177.34
412. D(C 24,C 29,C 28,C 27) 8.36 0.001594 0.04 8.40
413. D(C 30,C 29,C 24,C 25) 172.61 -0.002060 -0.17 172.44
414. D(C 30,C 29,C 24,C 23) -2.59 -0.000698 -0.26 -2.84
415. D(C 28,C 29,C 24,C 25) 1.01 0.000487 -0.22 0.79
416. D(C 28,C 29,C 24,C 23) -174.19 0.001849 -0.31 -174.50
417. D(C 42,C 30,C 29,C 28) 166.81 -0.002689 0.20 167.01
418. D(C 42,C 30,C 29,C 24) -4.58 -0.000159 0.15 -4.43
419. D(C 31,C 30,C 29,C 28) -3.82 -0.002019 0.39 -3.43
420. D(C 31,C 30,C 29,C 24) -175.21 0.000512 0.34 -174.88
421. D(C 34,C 31,C 30,C 42) -3.60 -0.000597 -0.03 -3.63
422. D(C 34,C 31,C 30,C 29) 166.92 -0.001370 -0.21 166.71
423. D(C 32,C 31,C 30,C 42) -173.31 0.000473 -0.08 -173.38
424. D(C 32,C 31,C 30,C 29) -2.78 -0.000299 -0.26 -3.04
425. D(C 33,C 32,C 31,C 34) -166.80 0.004983 -0.71 -167.51
426. D(C 33,C 32,C 31,C 30) 2.53 0.003331 -0.67 1.87
427. D(C 5,C 32,C 31,C 34) -15.36 -0.001898 0.12 -15.24
428. D(C 5,C 32,C 31,C 30) 153.98 -0.003550 0.17 154.14
429. D(C 33,C 32,C 5,C 6) -165.73 -0.000045 0.08 -165.65
430. D(C 33,C 32,C 5,C 4) 30.73 0.003701 -1.53 29.20
431. D(C 31,C 32,C 5,C 6) 41.41 0.005419 -0.60 40.81
432. D(C 31,C 32,C 5,C 4) -122.13 0.009165 -2.21 -124.34
433. D(H 70,C 33,C 32,C 5) 93.97 0.006281 0.60 94.57
434. D(C 28,C 33,C 32,C 31) 3.61 -0.003890 1.34 4.95
435. D(C 28,C 33,C 32,C 5) -146.16 0.008102 0.52 -145.63
436. D(C 2,C 33,C 32,C 5) -28.66 0.003298 0.54 -28.12
437. D(H 70,C 33,C 28,C 29) 110.24 0.001794 -1.24 109.00
438. D(H 70,C 33,C 28,C 27) -75.72 -0.001121 -0.85 -76.57
439. D(C 32,C 33,C 28,C 29) -10.14 0.001749 -1.20 -11.34
440. D(C 32,C 33,C 28,C 27) 163.89 -0.001165 -0.80 163.09
441. D(C 2,C 33,C 28,C 29) -129.00 0.007163 -0.98 -129.98
442. D(C 2,C 33,C 28,C 27) 45.04 0.004248 -0.59 44.45
443. D(H 70,C 33,C 2,H 45) 173.05 0.000030 0.62 173.67
444. D(H 70,C 33,C 2,C 3) -72.39 -0.004599 0.49 -71.90
445. D(H 70,C 33,C 2,C 1) 57.65 -0.000527 0.58 58.23
446. D(C 32,C 33,C 2,H 45) -66.46 -0.000506 0.55 -65.91
447. D(C 32,C 33,C 2,C 3) 48.10 -0.005135 0.41 48.51
448. D(C 2,C 33,C 32,C 31) 121.10 -0.008694 1.36 122.46
449. D(C 32,C 33,C 2,C 1) 178.13 -0.001063 0.51 178.64
450. D(C 28,C 33,C 2,H 45) 55.17 -0.003729 0.52 55.70
451. D(C 28,C 33,C 2,C 3) 169.74 -0.008358 0.39 170.12
452. D(H 70,C 33,C 32,C 31) -116.26 -0.005711 1.42 -114.84
453. D(C 28,C 33,C 2,C 1) -60.23 -0.004287 0.48 -59.75
454. D(C 36,C 34,C 31,C 32) 178.46 -0.001350 0.09 178.55
455. D(C 36,C 34,C 31,C 30) 8.95 0.000968 0.03 8.98
456. D(C 35,C 34,C 31,C 32) -3.11 0.000323 0.54 -2.57
457. D(C 35,C 34,C 31,C 30) -172.62 0.002641 0.48 -172.13
458. D(C 10,C 35,C 34,C 31) -168.67 0.000356 -0.87 -169.54
459. D(C 6,C 35,C 34,C 36) 173.15 0.000327 0.04 173.20
460. D(C 6,C 35,C 34,C 31) -5.34 -0.001287 -0.39 -5.73
461. D(C 34,C 35,C 10,C 11) -3.10 -0.002161 1.06 -2.04
462. D(C 34,C 35,C 10,C 9) 177.80 -0.000706 1.83 179.63
463. D(C 6,C 35,C 10,C 11) -164.26 0.005189 0.48 -163.77
464. D(C 6,C 35,C 10,C 9) 16.65 0.006645 1.25 17.90
465. D(C 34,C 35,C 6,C 7) -146.22 0.005721 -1.54 -147.76
466. D(C 34,C 35,C 6,C 5) 33.19 0.006304 -0.21 32.98
467. D(C 10,C 35,C 6,C 7) 16.87 0.003147 -1.03 15.85
468. D(C 10,C 35,C 34,C 36) 9.82 0.001970 -0.44 9.39
469. D(C 10,C 35,C 6,C 5) -163.71 0.003729 0.30 -163.42
470. D(C 41,C 36,C 34,C 35) 171.42 -0.002321 -0.44 170.98
471. D(C 41,C 36,C 34,C 31) -10.08 -0.000552 -0.01 -10.09
472. D(C 37,C 36,C 34,C 35) -3.36 0.000576 -0.30 -3.66
473. D(C 37,C 36,C 34,C 31) 175.14 0.002345 0.14 175.27
474. D(C 38,C 37,C 36,C 34) 173.80 -0.002739 -0.19 173.61
475. D(C 11,C 37,C 36,C 41) 175.63 -0.000986 0.57 176.19
476. D(C 11,C 37,C 36,C 34) -9.64 -0.003842 0.42 -9.22
477. D(C 38,C 37,C 11,C 12) -6.34 -0.001146 0.40 -5.93
478. D(C 38,C 37,C 11,C 10) -167.01 0.001418 0.82 -166.18
479. D(C 36,C 37,C 11,C 12) 177.19 0.000087 -0.22 176.97
480. D(C 38,C 37,C 36,C 41) -0.93 0.000117 -0.04 -0.97
481. D(C 36,C 37,C 11,C 10) 16.52 0.002652 0.20 16.72
482. D(C 39,C 38,C 37,C 36) -3.89 -0.000076 0.04 -3.85
483. D(C 39,C 38,C 37,C 11) 179.59 0.001170 -0.57 179.02
484. D(C 14,C 38,C 37,C 36) 173.61 -0.000803 0.31 173.91
485. D(C 14,C 38,C 37,C 11) -2.91 0.000443 -0.31 -3.22
486. D(C 39,C 38,C 14,C 15) -2.36 -0.000222 -0.22 -2.58
487. D(C 39,C 38,C 14,C 13) 174.46 0.000209 -0.31 174.15
488. D(C 37,C 38,C 14,C 15) -179.88 0.000506 -0.48 -180.36
489. D(C 37,C 38,C 14,C 13) -3.06 0.000938 -0.57 -3.63
490. D(C 40,C 39,C 38,C 14) -172.37 0.000634 -0.12 -172.49
491. D(C 17,C 39,C 38,C 37) -178.11 -0.000577 0.45 -177.66
492. D(C 17,C 39,C 38,C 14) 4.36 0.000172 0.19 4.55
493. D(C 40,C 39,C 17,C 18) -7.34 -0.000376 0.10 -7.24
494. D(C 40,C 39,C 17,C 16) 173.99 -0.000399 0.30 174.30
495. D(C 38,C 39,C 17,C 18) 175.92 0.000015 -0.20 175.72
496. D(C 40,C 39,C 38,C 37) 5.15 -0.000115 0.14 5.29
497. D(C 38,C 39,C 17,C 16) -2.74 -0.000007 -0.00 -2.75
498. D(C 41,C 40,C 20,C 21) -0.68 -0.000023 -0.46 -1.14
499. D(C 41,C 40,C 20,C 19) 177.55 -0.000278 -0.96 176.59
500. D(C 39,C 40,C 20,C 21) -177.52 0.000071 -0.51 -178.04
501. D(C 39,C 40,C 20,C 19) 0.71 -0.000184 -1.01 -0.31
502. D(C 41,C 40,C 39,C 38) -1.55 0.000258 -0.34 -1.88
503. D(C 41,C 40,C 39,C 17) -178.27 0.000675 -0.65 -178.92
504. D(C 20,C 40,C 39,C 38) 175.29 0.000100 -0.28 175.01
505. D(C 20,C 40,C 39,C 17) -1.44 0.000517 -0.59 -2.03
506. D(C 42,C 41,C 40,C 39) -179.38 0.000645 0.37 -179.01
507. D(C 42,C 41,C 40,C 20) 3.78 0.000881 0.31 4.09
508. D(C 36,C 41,C 40,C 39) -3.31 -0.000391 0.34 -2.97
509. D(C 36,C 41,C 40,C 20) 179.84 -0.000155 0.29 180.13
510. D(C 42,C 41,C 36,C 37) -179.33 -0.001297 -0.18 -179.51
511. D(C 42,C 41,C 36,C 34) 5.90 0.001286 -0.03 5.86
512. D(C 40,C 41,C 36,C 37) 4.54 -0.000066 -0.16 4.39
513. D(C 40,C 41,C 36,C 34) -170.23 0.002518 -0.01 -170.24
514. D(C 30,C 42,C 41,C 36) -0.71 -0.000632 0.03 -0.68
515. D(C 22,C 42,C 41,C 40) -2.78 -0.001022 0.10 -2.68
516. D(C 22,C 42,C 41,C 36) -178.90 0.000105 0.13 -178.78
517. D(C 41,C 42,C 30,C 31) -0.30 0.000835 -0.01 -0.31
518. D(C 41,C 42,C 30,C 29) -171.07 0.000847 0.18 -170.88
519. D(C 22,C 42,C 30,C 31) 177.88 0.000137 -0.10 177.78
520. D(C 22,C 42,C 30,C 29) 7.11 0.000150 0.09 7.20
521. D(C 41,C 42,C 22,C 23) 175.59 -0.000651 -0.31 175.28
522. D(C 41,C 42,C 22,C 21) -1.20 0.000226 -0.37 -1.57
523. D(C 30,C 42,C 22,C 23) -2.65 -0.000028 -0.22 -2.87
524. D(C 30,C 42,C 41,C 40) 175.41 -0.001759 0.01 175.42
525. D(C 30,C 42,C 22,C 21) -179.44 0.000850 -0.29 -179.72
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 36 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.922825 -2.258381 4.565209
C 5.851008 -1.535033 3.452923
C 7.114899 -0.999488 2.855838
C 6.966885 -0.386670 1.472349
C 8.212002 0.435798 1.162381
C 9.341272 -0.570196 1.301172
C 10.534758 -0.343401 0.534142
C 10.580985 -0.418620 -0.951363
C 11.133075 0.971329 -1.285608
C 12.577280 1.162930 -0.789246
C 12.828189 0.536028 0.547928
C 14.073989 0.503025 1.207638
C 15.208359 1.270667 0.577275
C 16.548282 1.186441 1.304137
C 16.458707 0.904025 2.772589
C 17.584862 1.127066 3.549657
C 17.571580 0.846911 4.899536
C 16.455708 0.278638 5.492814
C 16.519783 0.013540 6.969202
C 15.459563 -0.943407 7.511118
C 14.260400 -1.149134 6.628934
C 13.212928 -1.847617 7.154326
C 12.029836 -2.081228 6.428228
C 10.931030 -2.655199 7.054224
C 9.710534 -2.744320 6.398036
C 8.535292 -3.086721 7.102522
C 7.314251 -2.920549 6.527056
C 7.207974 -2.531275 5.180375
C 8.365495 -2.375022 4.416145
C 9.624249 -2.387788 5.018976
C 10.772447 -1.883764 4.331132
C 10.679145 -1.424755 2.995189
C 9.457731 -1.522029 2.309320
C 8.195111 -2.066558 2.947376
C 11.803905 -0.654358 2.451785
C 11.724862 -0.017905 1.183314
C 13.005236 -0.535123 3.149342
C 14.119686 0.137023 2.550642
C 15.308163 0.367841 3.352976
C 15.325061 0.007888 4.717064
C 14.201462 -0.696452 5.295243
C 13.077771 -0.986937 4.508956
C 11.959002 -1.659400 5.069126
H 5.035630 -2.616580 5.067986
H 4.917008 -1.328231 2.954194
H 7.527814 -0.210256 3.512845
H 6.041341 0.191432 1.458039
H 6.902776 -1.155675 0.695682
H 8.274490 1.363842 1.732931
H 8.266589 0.642259 0.088170
H 9.571430 -0.522555 -1.349871
H 11.211525 -1.207159 -1.373446
H 11.110015 1.152352 -2.361939
H 10.479790 1.711360 -0.812922
H 13.238999 0.656030 -1.504539
H 12.831210 2.222042 -0.812627
H 14.885016 2.316890 0.537211
H 15.362878 0.937212 -0.449639
H 17.158323 0.384487 0.869274
H 17.095846 2.117066 1.139564
H 18.472122 1.537483 3.089442
H 18.448305 1.039611 5.501634
H 16.458056 0.977966 7.483959
H 17.511204 -0.391213 7.192427
H 15.911069 -1.927464 7.676323
H 15.113003 -0.598840 8.488919
H 13.275498 -2.227113 8.164677
H 11.011173 -2.968777 8.084430
H 8.626998 -3.436187 8.120579
H 6.413750 -3.076122 7.104933
H 7.911252 -3.001191 2.435187
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.192518 -4.267721 8.626996
1 C 6.0000 0 12.011 11.056802 -2.900792 6.525079
2 C 6.0000 0 12.011 13.445210 -1.888758 5.396752
3 C 6.0000 0 12.011 13.165504 -0.730701 2.782337
4 C 6.0000 0 12.011 15.518434 0.823540 2.196582
5 C 6.0000 0 12.011 17.652446 -1.077514 2.458858
6 C 6.0000 0 12.011 19.907808 -0.648934 1.009382
7 C 6.0000 0 12.011 19.995164 -0.791077 -1.797816
8 C 6.0000 0 12.011 21.038463 1.835546 -2.429447
9 C 6.0000 0 12.011 23.767614 2.197619 -1.491459
10 C 6.0000 0 12.011 24.241764 1.012945 1.035435
11 C 6.0000 0 12.011 26.595984 0.950580 2.282105
12 C 6.0000 0 12.011 28.739633 2.401214 1.090892
13 C 6.0000 0 12.011 31.271721 2.242048 2.464461
14 C 6.0000 0 12.011 31.102448 1.708359 5.239433
15 C 6.0000 0 12.011 33.230574 2.129847 6.707880
16 C 6.0000 0 12.011 33.205474 1.600430 9.258781
17 C 6.0000 0 12.011 31.096781 0.526550 10.379915
18 C 6.0000 0 12.011 31.217865 0.025587 13.169883
19 C 6.0000 0 12.011 29.214341 -1.782781 14.193957
20 C 6.0000 0 12.011 26.948251 -2.171549 12.526869
21 C 6.0000 0 12.011 24.968815 -3.491490 13.519717
22 C 6.0000 0 12.011 22.733095 -3.932950 12.147590
23 C 6.0000 0 12.011 20.656653 -5.017599 13.330552
24 C 6.0000 0 12.011 18.350249 -5.186014 12.090536
25 C 6.0000 0 12.011 16.129365 -5.833057 13.421821
26 C 6.0000 0 12.011 13.821932 -5.519037 12.334348
27 C 6.0000 0 12.011 13.621096 -4.783416 9.789490
28 C 6.0000 0 12.011 15.808495 -4.488141 8.345304
29 C 6.0000 0 12.011 18.187195 -4.512265 9.484490
30 C 6.0000 0 12.011 20.356974 -3.559797 8.184654
31 C 6.0000 0 12.011 20.180659 -2.692396 5.660088
32 C 6.0000 0 12.011 17.872521 -2.876219 4.363982
33 C 6.0000 0 12.011 15.486515 -3.905229 5.569733
34 C 6.0000 0 12.011 22.306148 -1.236558 4.633202
35 C 6.0000 0 12.011 22.156779 -0.033836 2.236140
36 C 6.0000 0 12.011 24.576335 -1.011236 5.951393
37 C 6.0000 0 12.011 26.682340 0.258936 4.820015
38 C 6.0000 0 12.011 28.928236 0.695120 6.336206
39 C 6.0000 0 12.011 28.960168 0.014906 8.913959
40 C 6.0000 0 12.011 26.836874 -1.316104 10.006560
41 C 6.0000 0 12.011 24.713405 -1.865041 8.520693
42 C 6.0000 0 12.011 22.599239 -3.135811 9.579260
43 H 1.0000 0 1.008 9.515961 -4.944620 9.577106
44 H 1.0000 0 1.008 9.291799 -2.509993 5.582617
45 H 1.0000 0 1.008 14.225508 -0.397325 6.638314
46 H 1.0000 0 1.008 11.416481 0.361754 2.755294
47 H 1.0000 0 1.008 13.044356 -2.183909 1.314648
48 H 1.0000 0 1.008 15.636520 2.577287 3.274765
49 H 1.0000 0 1.008 15.621589 1.213694 0.166618
50 H 1.0000 0 1.008 18.087381 -0.987487 -2.550886
51 H 1.0000 0 1.008 21.186712 -2.281200 -2.595437
52 H 1.0000 0 1.008 20.994885 2.177630 -4.463418
53 H 1.0000 0 1.008 19.803932 3.234002 -1.536199
54 H 1.0000 0 1.008 25.018083 1.239716 -2.843167
55 H 1.0000 0 1.008 24.247473 4.199050 -1.535643
56 H 1.0000 0 1.008 28.128604 4.378287 1.015181
57 H 1.0000 0 1.008 29.031632 1.771074 -0.849694
58 H 1.0000 0 1.008 32.424531 0.726575 1.642690
59 H 1.0000 0 1.008 32.306468 4.000674 2.153463
60 H 1.0000 0 1.008 34.907252 2.905423 5.838199
61 H 1.0000 0 1.008 34.862243 1.964580 10.396581
62 H 1.0000 0 1.008 31.101219 1.848088 14.142633
63 H 1.0000 0 1.008 33.091381 -0.739286 13.591717
64 H 1.0000 0 1.008 30.067562 -3.642378 14.506147
65 H 1.0000 0 1.008 28.559438 -1.131644 16.041733
66 H 1.0000 0 1.008 25.087056 -4.208634 15.429004
67 H 1.0000 0 1.008 20.808101 -5.610175 15.277358
68 H 1.0000 0 1.008 16.302663 -6.493452 15.345670
69 H 1.0000 0 1.008 12.120232 -5.813028 13.426377
70 H 1.0000 0 1.008 14.950099 -5.671428 4.601837
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:39.249
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000
hostname : compute
calculation namespace : cmmd
coordinate file : cmmd_XTB.xyz
number of atoms : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.70725982776476
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3894331 -0.108389E+03 0.920E-02 0.96 0.0 T
2 -108.3894116 0.215645E-04 0.573E-02 0.95 1.0 T
3 -108.3888457 0.565881E-03 0.806E-02 0.96 1.0 T
4 -108.3894428 -0.597109E-03 0.455E-03 0.96 2.6 T
5 -108.3894442 -0.143371E-05 0.184E-03 0.95 6.4 T
6 -108.3894445 -0.263827E-06 0.677E-04 0.95 17.5 T
7 -108.3894445 -0.174199E-08 0.394E-04 0.95 30.1 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6525077 -17.7556
... ... ... ...
94 2.0000 -0.3823832 -10.4052
95 2.0000 -0.3795940 -10.3293
96 2.0000 -0.3743454 -10.1865
97 2.0000 -0.3660697 -9.9613
98 2.0000 -0.3624065 -9.8616
99 2.0000 -0.3439701 -9.3599
100 2.0000 -0.3205180 -8.7217 (HOMO)
101 -0.2854351 -7.7671 (LUMO)
102 -0.2510446 -6.8313
103 -0.2431426 -6.6162
104 -0.2305425 -6.2734
105 -0.2276670 -6.1951
... ... ...
200 0.7573306 20.6080
-------------------------------------------------------------
HL-Gap 0.0350829 Eh 0.9547 eV
Fermi-level -0.3029766 Eh -8.2444 eV
SCC (total) 0 d, 0 h, 0 min, 0.159 sec
SCC setup ... 0 min, 0.001 sec ( 0.390%)
Dispersion ... 0 min, 0.002 sec ( 0.995%)
classical contributions ... 0 min, 0.000 sec ( 0.228%)
integral evaluation ... 0 min, 0.020 sec ( 12.772%)
iterations ... 0 min, 0.063 sec ( 39.651%)
molecular gradient ... 0 min, 0.072 sec ( 45.479%)
printout ... 0 min, 0.001 sec ( 0.478%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.470159434734 Eh ::
:: gradient norm 0.135262948302 Eh/a0 ::
:: HOMO-LUMO gap 0.954653808825 eV ::
::.................................................::
:: SCC energy -108.389444490242 Eh ::
:: -> isotropic ES 0.005930887448 Eh ::
:: -> anisotropic ES 0.012171367319 Eh ::
:: -> anisotropic XC 0.047857347673 Eh ::
:: -> dispersion -0.113592018134 Eh ::
:: repulsion energy 1.919167604858 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.470159434734 Eh |
| GRADIENT NORM 0.135262948302 Eh/α |
| HOMO-LUMO GAP 0.954653808825 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:39.437
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.188 sec
* cpu-time: 0 d, 0 h, 0 min, 0.170 sec
* ratio c/w: 0.906 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.160 sec
* cpu-time: 0 d, 0 h, 0 min, 0.142 sec
* ratio c/w: 0.889 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.470159434730
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.470159435 Eh
Current gradient norm .... 0.135262948 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 .... 0.016717966
Lowest eigenvalues of augmented Hessian:
-1.258178996 -0.022316640 0.000189764 0.008277891 0.009004832
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 6.027945031
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0409350181 RMS(Int)= 0.3872055417
Iter 1: RMS(Cart)= 0.0006395436 RMS(Int)= 0.0002656346
Iter 2: RMS(Cart)= 0.0000219570 RMS(Int)= 0.0000114859
Iter 3: RMS(Cart)= 0.0000009455 RMS(Int)= 0.0000004837
Iter 4: RMS(Cart)= 0.0000000394 RMS(Int)= 0.0000000244
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0051862035 0.0000050000 NO
RMS gradient 0.0044237226 0.0001000000 NO
MAX gradient 0.0314343890 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0706903104 0.0040000000 NO
........................................................
Max(Bonds) 0.0053 Max(Angles) 0.45
Max(Dihed) 4.05 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) 1.3287 -0.002771 0.0002 1.3290
2. B(C 2,C 1) 1.4969 0.000052 -0.0000 1.4969
3. B(C 3,C 2) 1.5204 -0.003799 0.0004 1.5207
4. B(C 4,C 3) 1.5241 0.000934 0.0006 1.5247
5. B(C 5,C 4) 1.5187 0.001969 0.0007 1.5194
6. B(C 6,C 5) 1.4367 0.006116 -0.0053 1.4315
7. B(C 7,C 6) 1.4881 -0.008815 0.0029 1.4910
8. B(C 8,C 7) 1.5325 -0.004121 0.0004 1.5329
9. B(C 9,C 8) 1.5391 0.003185 0.0004 1.5395
10. B(C 10,C 9) 1.4980 -0.005150 -0.0004 1.4976
11. B(C 11,C 10) 1.4101 0.024648 -0.0010 1.4091
12. B(C 12,C 11) 1.5078 0.003186 -0.0001 1.5077
13. B(C 13,C 12) 1.5267 -0.000109 -0.0001 1.5266
14. B(C 14,C 13) 1.4980 -0.001457 -0.0001 1.4979
15. B(C 15,C 14) 1.3863 0.004763 -0.0003 1.3860
16. B(C 16,C 15) 1.3787 -0.006755 0.0006 1.3793
17. B(C 17,C 16) 1.3857 0.003605 -0.0003 1.3854
18. B(C 18,C 17) 1.5014 -0.000954 -0.0001 1.5013
19. B(C 19,C 18) 1.5276 -0.001017 -0.0006 1.5270
20. B(C 20,C 19) 1.5029 -0.000786 -0.0000 1.5028
21. B(C 21,C 20) 1.3642 -0.001051 -0.0002 1.3640
22. B(C 22,C 21) 1.4077 -0.006904 0.0008 1.4085
23. B(C 23,C 22) 1.3888 0.000343 -0.0003 1.3885
24. B(C 24,C 23) 1.3886 -0.005875 0.0004 1.3890
25. B(C 25,C 24) 1.4123 -0.001267 0.0002 1.4126
26. B(C 26,C 25) 1.3600 -0.002118 0.0001 1.3602
27. B(C 27,C 26) 1.4058 -0.000780 0.0003 1.4061
28. B(C 27,C 0) 1.4507 -0.002090 0.0001 1.4508
29. B(C 28,C 27) 1.3958 0.001457 -0.0005 1.3953
30. B(C 29,C 28) 1.3957 -0.007856 0.0011 1.3968
31. B(C 29,C 24) 1.4270 -0.000099 0.0000 1.4270
32. B(C 30,C 29) 1.4302 0.004435 -0.0008 1.4295
33. B(C 31,C 30) 1.4157 -0.007055 0.0015 1.4172
34. B(C 32,C 31) 1.4042 -0.017109 -0.0005 1.4037
35. B(C 32,C 5) 1.3914 -0.007150 0.0000 1.3914
36. B(C 33,C 32) 1.5159 -0.000970 -0.0000 1.5158
37. B(C 33,C 28) 1.5105 -0.003449 0.0001 1.5106
38. B(C 33,C 2) 1.5211 -0.005634 -0.0004 1.5207
39. B(C 34,C 31) 1.4676 0.031434 -0.0011 1.4665
40. B(C 35,C 34) 1.4214 -0.007290 -0.0001 1.4212
41. B(C 35,C 10) 1.3885 -0.016527 0.0011 1.3896
42. B(C 35,C 6) 1.3942 -0.000966 -0.0005 1.3936
43. B(C 36,C 34) 1.3943 -0.008921 0.0008 1.3951
44. B(C 37,C 36) 1.4326 0.013266 -0.0010 1.4316
45. B(C 37,C 11) 1.3927 -0.017151 0.0010 1.3937
46. B(C 38,C 37) 1.4524 0.010073 -0.0006 1.4518
47. B(C 38,C 14) 1.3957 -0.005869 0.0003 1.3961
48. B(C 39,C 38) 1.4109 -0.004711 -0.0001 1.4108
49. B(C 39,C 17) 1.3977 -0.003896 0.0003 1.3980
50. B(C 40,C 39) 1.4467 0.009132 -0.0005 1.4462
51. B(C 40,C 20) 1.4097 -0.004866 0.0006 1.4102
52. B(C 41,C 40) 1.4019 0.000742 -0.0005 1.4014
53. B(C 41,C 36) 1.4346 0.005993 -0.0003 1.4343
54. B(C 42,C 41) 1.4204 0.002403 0.0005 1.4209
55. B(C 42,C 30) 1.4152 0.002012 -0.0006 1.4147
56. B(C 42,C 22) 1.4248 0.000331 0.0002 1.4250
57. B(H 43,C 0) 1.0808 -0.000158 0.0000 1.0809
58. B(H 44,C 1) 1.0788 -0.000445 0.0000 1.0789
59. B(H 45,C 2) 1.1068 0.000648 0.0001 1.1069
60. B(H 46,C 3) 1.0913 -0.001820 0.0001 1.0914
61. B(H 47,C 3) 1.0948 0.001168 -0.0001 1.0948
62. B(H 48,C 4) 1.0912 0.005704 -0.0007 1.0905
63. B(H 49,C 4) 1.0952 -0.001646 -0.0001 1.0952
64. B(H 50,C 7) 1.0903 -0.001826 0.0001 1.0904
65. B(H 51,C 7) 1.0943 0.004642 -0.0004 1.0940
66. B(H 52,C 8) 1.0917 -0.002126 0.0002 1.0919
67. B(H 53,C 8) 1.0945 0.001183 -0.0002 1.0943
68. B(H 54,C 9) 1.0984 -0.000284 0.0000 1.0984
69. B(H 55,C 9) 1.0894 -0.001296 0.0001 1.0895
70. B(H 56,C 12) 1.0958 -0.000171 0.0000 1.0958
71. B(H 57,C 12) 1.0907 -0.001354 0.0002 1.0909
72. B(H 58,C 13) 1.0974 0.000345 0.0000 1.0975
73. B(H 59,C 13) 1.0922 -0.000380 -0.0000 1.0922
74. B(H 60,C 15) 1.0805 -0.000290 0.0000 1.0805
75. B(H 61,C 16) 1.0809 -0.000131 0.0000 1.0809
76. B(H 62,C 18) 1.0949 -0.000231 0.0001 1.0951
77. B(H 63,C 18) 1.0939 0.000109 -0.0000 1.0938
78. B(H 64,C 19) 1.0952 -0.000247 0.0003 1.0955
79. B(H 65,C 19) 1.0931 0.000204 -0.0002 1.0929
80. B(H 66,C 21) 1.0811 -0.000369 0.0000 1.0811
81. B(H 67,C 23) 1.0799 -0.000403 0.0000 1.0799
82. B(H 68,C 25) 1.0803 -0.000102 -0.0000 1.0803
83. B(H 69,C 26) 1.0812 -0.000016 -0.0000 1.0812
84. B(H 70,C 33) 1.1029 0.001632 -0.0001 1.1028
85. A(C 1,C 0,C 27) 120.35 -0.000271 0.01 120.36
86. A(C 27,C 0,H 43) 117.88 0.000291 -0.02 117.86
87. A(C 1,C 0,H 43) 121.70 -0.000141 0.01 121.71
88. A(C 0,C 1,C 2) 118.88 0.000907 0.01 118.90
89. A(C 0,C 1,H 44) 122.56 -0.000140 -0.02 122.53
90. A(C 2,C 1,H 44) 118.56 -0.000746 -0.01 118.55
91. A(C 33,C 2,H 45) 101.51 0.000981 -0.18 101.33
92. A(C 3,C 2,C 33) 113.99 -0.000016 0.03 114.03
93. A(C 1,C 2,H 45) 109.47 0.000971 0.01 109.48
94. A(C 1,C 2,C 33) 108.94 -0.002461 0.20 109.15
95. A(C 1,C 2,C 3) 115.15 0.004464 -0.01 115.14
96. A(C 3,C 2,H 45) 106.80 -0.004365 -0.08 106.72
97. A(C 2,C 3,C 4) 108.85 0.003530 -0.06 108.79
98. A(C 4,C 3,H 46) 113.85 -0.003237 0.10 113.95
99. A(C 2,C 3,H 47) 111.60 -0.000804 0.11 111.71
100. A(C 4,C 3,H 47) 106.42 0.000307 -0.06 106.36
101. A(C 2,C 3,H 46) 107.94 -0.000754 -0.09 107.85
102. A(H 46,C 3,H 47) 108.25 0.000902 0.01 108.26
103. A(C 3,C 4,H 48) 113.54 0.001068 0.09 113.63
104. A(C 3,C 4,H 49) 109.99 0.001516 -0.06 109.94
105. A(C 5,C 4,H 48) 118.23 0.013016 0.17 118.40
106. A(C 3,C 4,C 5) 103.38 -0.009871 -0.04 103.34
107. A(H 48,C 4,H 49) 110.47 0.001301 -0.12 110.35
108. A(C 5,C 4,H 49) 100.22 -0.008594 -0.17 100.05
109. A(C 4,C 5,C 6) 117.67 -0.007289 -0.19 117.48
110. A(C 4,C 5,C 32) 125.56 0.001020 0.45 126.01
111. A(C 6,C 5,C 32) 115.17 0.005701 0.29 115.46
112. A(C 7,C 6,C 35) 116.75 -0.000944 0.09 116.84
113. A(C 5,C 6,C 35) 119.83 0.009230 0.13 119.96
114. A(C 5,C 6,C 7) 123.42 -0.008298 -0.40 123.02
115. A(C 6,C 7,H 51) 116.06 0.011013 -0.06 116.00
116. A(C 8,C 7,H 50) 109.90 0.001427 -0.05 109.84
117. A(C 6,C 7,H 50) 109.93 -0.000605 -0.11 109.83
118. A(C 6,C 7,C 8) 100.55 -0.014053 0.37 100.92
119. A(H 50,C 7,H 51) 108.90 -0.002201 -0.08 108.81
120. A(C 8,C 7,H 51) 111.21 0.003714 -0.07 111.15
121. A(C 7,C 8,C 9) 112.37 0.006842 -0.04 112.33
122. A(C 9,C 8,H 52) 108.49 -0.001279 -0.07 108.42
123. A(C 7,C 8,H 52) 110.97 -0.005073 -0.02 110.95
124. A(C 9,C 8,H 53) 109.67 -0.001624 0.07 109.74
125. A(H 52,C 8,H 53) 107.52 0.001254 0.02 107.54
126. A(C 7,C 8,H 53) 107.70 -0.000318 0.04 107.74
127. A(C 8,C 9,H 55) 109.44 0.002782 0.06 109.50
128. A(C 10,C 9,H 55) 112.77 0.001395 -0.13 112.64
129. A(C 8,C 9,C 10) 113.14 -0.002644 -0.05 113.08
130. A(C 10,C 9,H 54) 106.69 0.001347 0.13 106.82
131. A(C 8,C 9,H 54) 107.33 -0.003292 -0.01 107.32
132. A(H 54,C 9,H 55) 107.11 0.000229 0.00 107.11
133. A(C 11,C 10,C 35) 118.60 -0.002143 -0.14 118.45
134. A(C 9,C 10,C 35) 116.25 -0.010446 -0.09 116.17
135. A(C 9,C 10,C 11) 125.13 0.012540 0.10 125.23
136. A(C 10,C 11,C 37) 119.10 -0.004819 -0.05 119.04
137. A(C 12,C 11,C 37) 120.81 -0.000857 -0.05 120.77
138. A(C 10,C 11,C 12) 117.21 0.004557 -0.10 117.11
139. A(H 56,C 12,H 57) 107.41 0.001041 -0.01 107.40
140. A(C 13,C 12,H 57) 107.88 -0.001669 -0.02 107.86
141. A(C 11,C 12,C 13) 115.67 0.000911 -0.05 115.61
142. A(C 11,C 12,H 57) 110.15 0.001216 -0.02 110.14
143. A(C 13,C 12,H 56) 109.21 -0.000621 0.05 109.26
144. A(C 11,C 12,H 56) 106.22 -0.000813 0.06 106.28
145. A(C 12,C 13,C 14) 115.13 -0.000632 -0.07 115.05
146. A(H 58,C 13,H 59) 106.51 -0.000146 0.02 106.53
147. A(C 12,C 13,H 59) 108.74 0.000041 0.02 108.76
148. A(C 14,C 13,H 59) 109.77 0.000574 0.08 109.85
149. A(C 14,C 13,H 58) 106.49 -0.000267 -0.01 106.48
150. A(C 12,C 13,H 58) 109.85 0.000461 -0.03 109.82
151. A(C 13,C 14,C 15) 118.07 -0.000436 0.11 118.18
152. A(C 15,C 14,C 38) 119.89 0.000941 -0.00 119.89
153. A(C 13,C 14,C 38) 121.96 -0.000483 -0.11 121.85
154. A(C 14,C 15,C 16) 120.55 -0.001340 0.00 120.55
155. A(C 16,C 15,H 60) 120.14 0.000774 -0.00 120.14
156. A(C 14,C 15,H 60) 119.30 0.000564 0.00 119.30
157. A(C 15,C 16,H 61) 120.09 0.000885 -0.01 120.08
158. A(C 17,C 16,H 61) 119.20 0.000136 0.01 119.21
159. A(C 15,C 16,C 17) 120.68 -0.001029 -0.01 120.67
160. A(C 18,C 17,C 39) 123.10 0.001525 -0.17 122.93
161. A(C 16,C 17,C 39) 119.55 0.000676 0.00 119.56
162. A(C 16,C 17,C 18) 117.33 -0.002200 0.16 117.49
163. A(C 19,C 18,H 62) 110.23 0.000616 0.07 110.31
164. A(C 19,C 18,H 63) 108.96 -0.000176 -0.04 108.92
165. A(H 62,C 18,H 63) 106.32 -0.000140 0.03 106.36
166. A(C 17,C 18,H 63) 107.74 -0.000144 0.10 107.84
167. A(C 17,C 18,H 62) 107.72 -0.000097 0.07 107.79
168. A(C 17,C 18,C 19) 115.46 -0.000080 -0.22 115.24
169. A(C 20,C 19,H 65) 108.38 0.000336 0.17 108.55
170. A(C 20,C 19,H 64) 107.13 -0.000252 -0.03 107.09
171. A(C 18,C 19,C 20) 115.55 -0.000358 -0.15 115.40
172. A(C 18,C 19,H 64) 109.28 0.000069 -0.02 109.26
173. A(H 64,C 19,H 65) 106.20 -0.000361 0.03 106.23
174. A(C 18,C 19,H 65) 109.87 0.000538 0.02 109.89
175. A(C 19,C 20,C 21) 117.17 -0.004289 0.13 117.30
176. A(C 21,C 20,C 40) 119.78 0.001766 -0.01 119.77
177. A(C 19,C 20,C 40) 123.01 0.002517 -0.13 122.88
178. A(C 20,C 21,C 22) 122.12 -0.000032 -0.02 122.10
179. A(C 22,C 21,H 66) 118.19 0.000177 0.00 118.20
180. A(C 20,C 21,H 66) 119.68 -0.000148 0.02 119.70
181. A(C 21,C 22,C 23) 120.07 -0.004623 0.02 120.09
182. A(C 23,C 22,C 42) 120.86 0.003999 -0.04 120.83
183. A(C 21,C 22,C 42) 118.99 0.000589 0.02 119.01
184. A(C 22,C 23,C 24) 120.59 -0.001130 -0.01 120.58
185. A(C 24,C 23,H 67) 119.83 0.000714 -0.02 119.81
186. A(C 22,C 23,H 67) 119.43 0.000321 -0.01 119.42
187. A(C 23,C 24,C 29) 119.59 -0.000038 -0.00 119.59
188. A(C 23,C 24,C 25) 120.75 -0.001398 0.01 120.75
189. A(C 25,C 24,C 29) 119.49 0.001342 -0.00 119.49
190. A(C 24,C 25,C 26) 120.42 -0.001032 0.00 120.42
191. A(C 26,C 25,H 68) 120.96 0.000402 0.00 120.97
192. A(C 24,C 25,H 68) 118.55 0.000579 -0.00 118.54
193. A(C 25,C 26,C 27) 120.47 -0.000412 0.01 120.48
194. A(C 27,C 26,H 69) 119.27 0.001179 -0.02 119.24
195. A(C 25,C 26,H 69) 120.27 -0.000773 0.01 120.27
196. A(C 26,C 27,C 28) 119.52 -0.000636 0.02 119.54
197. A(C 0,C 27,C 28) 118.78 -0.003651 0.06 118.83
198. A(C 0,C 27,C 26) 121.69 0.004267 -0.07 121.61
199. A(C 29,C 28,C 33) 121.57 -0.003306 -0.09 121.48
200. A(C 27,C 28,C 33) 117.50 0.001869 0.14 117.64
201. A(C 27,C 28,C 29) 120.69 0.001183 -0.01 120.68
202. A(C 28,C 29,C 30) 120.87 -0.001789 0.01 120.88
203. A(C 24,C 29,C 30) 120.28 0.002383 -0.00 120.28
204. A(C 24,C 29,C 28) 118.31 -0.000906 0.00 118.31
205. A(C 31,C 30,C 42) 119.73 -0.001894 -0.01 119.73
206. A(C 29,C 30,C 42) 118.57 -0.002849 0.01 118.57
207. A(C 29,C 30,C 31) 121.01 0.004667 -0.02 120.99
208. A(C 32,C 31,C 34) 121.48 0.004957 -0.07 121.41
209. A(C 30,C 31,C 34) 117.98 0.000633 -0.00 117.97
210. A(C 30,C 31,C 32) 119.72 -0.005860 0.03 119.75
211. A(C 31,C 32,C 33) 122.94 0.006435 -0.04 122.90
212. A(C 5,C 32,C 33) 118.75 0.004146 0.24 119.00
213. A(C 5,C 32,C 31) 112.29 -0.013987 0.03 112.32
214. A(C 28,C 33,C 32) 112.87 -0.000139 0.01 112.88
215. A(C 2,C 33,C 32) 108.31 -0.003352 -0.25 108.06
216. A(C 2,C 33,C 28) 106.37 -0.001946 0.12 106.49
217. A(C 32,C 33,H 70) 108.86 -0.000982 -0.05 108.82
218. A(C 28,C 33,H 70) 107.91 0.001989 -0.07 107.84
219. A(C 2,C 33,H 70) 112.57 0.004578 0.25 112.81
220. A(C 35,C 34,C 36) 117.14 -0.003960 -0.02 117.12
221. A(C 31,C 34,C 36) 121.33 -0.002899 -0.02 121.31
222. A(C 31,C 34,C 35) 121.52 0.006887 0.03 121.55
223. A(C 10,C 35,C 34) 122.88 0.008011 0.02 122.90
224. A(C 6,C 35,C 34) 111.01 -0.020753 0.06 111.06
225. A(C 6,C 35,C 10) 123.94 0.011877 0.04 123.98
226. A(C 37,C 36,C 41) 120.30 -0.002330 0.01 120.31
227. A(C 34,C 36,C 41) 119.39 -0.001182 0.02 119.41
228. A(C 34,C 36,C 37) 120.09 0.003287 -0.05 120.04
229. A(C 36,C 37,C 38) 118.70 -0.000715 0.02 118.72
230. A(C 11,C 37,C 38) 121.18 0.002000 -0.02 121.16
231. A(C 11,C 37,C 36) 120.05 -0.001335 0.01 120.06
232. A(C 37,C 38,C 39) 120.22 0.000179 -0.02 120.20
233. A(C 14,C 38,C 39) 119.35 0.000526 -0.01 119.35
234. A(C 14,C 38,C 37) 120.39 -0.000729 0.03 120.42
235. A(C 38,C 39,C 40) 120.09 0.000901 -0.00 120.08
236. A(C 17,C 39,C 40) 120.05 -0.001134 0.02 120.07
237. A(C 17,C 39,C 38) 119.79 0.000214 -0.00 119.79
238. A(C 39,C 40,C 41) 119.95 0.002077 -0.01 119.95
239. A(C 20,C 40,C 41) 119.84 0.000218 0.03 119.87
240. A(C 20,C 40,C 39) 120.13 -0.002302 -0.02 120.11
241. A(C 40,C 41,C 42) 120.55 -0.002606 0.00 120.55
242. A(C 36,C 41,C 42) 118.88 0.002651 -0.01 118.87
243. A(C 36,C 41,C 40) 120.45 -0.000113 0.00 120.46
244. A(C 30,C 42,C 41) 121.99 0.002526 -0.00 121.99
245. A(C 22,C 42,C 41) 118.50 -0.000031 -0.03 118.47
246. A(C 22,C 42,C 30) 119.48 -0.002513 0.03 119.51
247. D(C 2,C 1,C 0,C 27) -0.52 0.000624 -0.23 -0.75
248. D(H 44,C 1,C 0,C 27) 178.66 0.002301 -0.33 178.33
249. D(H 44,C 1,C 0,H 43) -4.59 -0.000249 -0.17 -4.76
250. D(C 2,C 1,C 0,H 43) 176.23 -0.001926 -0.07 176.16
251. D(C 3,C 2,C 1,H 44) -8.97 0.003510 0.21 -8.76
252. D(C 33,C 2,C 1,C 0) 40.75 0.003626 -0.09 40.65
253. D(C 33,C 2,C 1,H 44) -138.47 0.002012 0.00 -138.47
254. D(H 45,C 2,C 1,H 44) 111.34 0.001620 0.11 111.45
255. D(H 45,C 2,C 1,C 0) -69.44 0.003234 0.01 -69.43
256. D(C 3,C 2,C 1,C 0) 170.25 0.005124 0.12 170.36
257. D(H 46,C 3,C 2,C 33) 167.75 -0.003267 -0.66 167.09
258. D(C 4,C 3,C 2,C 33) -68.23 -0.005518 -0.64 -68.86
259. D(C 4,C 3,C 2,C 1) 164.80 -0.006045 -0.94 163.85
260. D(H 47,C 3,C 2,C 33) 48.92 -0.003424 -0.68 48.24
261. D(H 46,C 3,C 2,C 1) 40.77 -0.003794 -0.97 39.80
262. D(H 47,C 3,C 2,H 45) 160.18 -0.004851 -0.93 159.25
263. D(C 4,C 3,C 2,H 45) 43.03 -0.006944 -0.89 42.14
264. D(H 47,C 3,C 2,C 1) -78.05 -0.003952 -0.99 -79.04
265. D(H 46,C 3,C 2,H 45) -80.99 -0.004693 -0.92 -81.91
266. D(H 48,C 4,C 3,C 2) -72.04 -0.004014 -0.67 -72.71
267. D(C 5,C 4,C 3,C 2) 57.31 0.005837 -0.39 56.91
268. D(H 48,C 4,C 3,H 47) 167.56 -0.005147 -0.73 166.83
269. D(H 49,C 4,C 3,C 2) 163.61 -0.007693 -0.57 163.03
270. D(H 49,C 4,C 3,H 46) -75.95 -0.008260 -0.67 -76.61
271. D(H 49,C 4,C 3,H 47) 43.20 -0.008826 -0.63 42.57
272. D(C 5,C 4,C 3,H 46) 177.75 0.005270 -0.49 177.27
273. D(C 5,C 4,C 3,H 47) -63.09 0.004704 -0.45 -63.55
274. D(H 48,C 4,C 3,H 46) 48.41 -0.004580 -0.76 47.65
275. D(C 6,C 5,C 4,H 48) -80.98 -0.000976 -0.23 -81.21
276. D(C 6,C 5,C 4,H 49) 39.02 0.001169 -0.45 38.57
277. D(C 6,C 5,C 4,C 3) 152.60 -0.003081 -0.48 152.12
278. D(C 32,C 5,C 4,H 48) 83.84 -0.002881 1.70 85.54
279. D(C 32,C 5,C 4,H 49) -156.16 -0.000736 1.48 -154.67
280. D(C 32,C 5,C 4,C 3) -42.58 -0.004986 1.45 -41.12
281. D(C 35,C 6,C 5,C 4) 112.31 -0.021983 2.51 114.83
282. D(C 35,C 6,C 5,C 32) -54.08 -0.019810 0.69 -53.39
283. D(C 7,C 6,C 5,C 4) -66.87 -0.020985 4.05 -62.82
284. D(C 7,C 6,C 5,C 32) 126.74 -0.018812 2.22 128.96
285. D(H 51,C 7,C 6,C 35) 64.78 -0.002652 1.09 65.87
286. D(H 50,C 7,C 6,C 5) 8.10 0.001446 -0.63 7.47
287. D(C 8,C 7,C 6,C 35) -55.27 -0.003212 0.96 -54.32
288. D(C 8,C 7,C 6,C 5) 123.93 -0.004102 -0.52 123.41
289. D(H 51,C 7,C 6,C 5) -116.01 -0.003541 -0.39 -116.40
290. D(H 50,C 7,C 6,C 35) -171.10 0.002336 0.85 -170.26
291. D(H 53,C 8,C 7,H 51) -178.31 -0.003226 -0.47 -178.78
292. D(H 53,C 8,C 7,H 50) 61.03 -0.003831 -0.28 60.75
293. D(H 52,C 8,C 7,H 51) 64.26 -0.001717 -0.51 63.75
294. D(H 52,C 8,C 7,C 6) -172.26 0.004738 -0.39 -172.65
295. D(H 52,C 8,C 7,H 50) -56.40 -0.002322 -0.32 -56.73
296. D(C 9,C 8,C 7,H 51) -57.41 -0.001232 -0.38 -57.79
297. D(H 53,C 8,C 7,C 6) -54.83 0.003228 -0.35 -55.17
298. D(C 9,C 8,C 7,H 50) -178.07 -0.001837 -0.19 -178.26
299. D(C 9,C 8,C 7,C 6) 66.07 0.005222 -0.25 65.82
300. D(H 55,C 9,C 8,H 53) -45.62 -0.001585 0.08 -45.54
301. D(H 55,C 9,C 8,C 7) -165.38 -0.004510 0.01 -165.37
302. D(H 55,C 9,C 8,H 52) 71.55 -0.001722 0.10 71.65
303. D(H 54,C 9,C 8,H 52) -44.36 -0.001643 0.08 -44.28
304. D(H 54,C 9,C 8,H 53) -161.54 -0.001506 0.06 -161.48
305. D(C 10,C 9,C 8,H 53) 81.04 0.000472 -0.08 80.96
306. D(H 54,C 9,C 8,C 7) 78.71 -0.004431 -0.02 78.69
307. D(C 10,C 9,C 8,H 52) -161.79 0.000335 -0.06 -161.84
308. D(C 10,C 9,C 8,C 7) -38.72 -0.002453 -0.16 -38.87
309. D(C 11,C 10,C 9,C 8) 176.78 -0.004827 0.45 177.23
310. D(C 11,C 10,C 9,H 54) 58.98 -0.000165 0.39 59.37
311. D(C 35,C 10,C 9,H 55) 119.86 -0.004009 -0.07 119.79
312. D(C 35,C 10,C 9,C 8) -5.02 -0.006774 -0.00 -5.02
313. D(C 11,C 10,C 9,H 55) -58.34 -0.002061 0.39 -57.96
314. D(C 35,C 10,C 9,H 54) -122.82 -0.002112 -0.07 -122.88
315. D(C 37,C 11,C 10,C 35) -11.13 -0.001567 -0.79 -11.92
316. D(C 37,C 11,C 10,C 9) 167.03 -0.003684 -1.27 165.76
317. D(C 12,C 11,C 10,C 35) -172.08 0.002134 -0.33 -172.41
318. D(C 12,C 11,C 10,C 9) 6.08 0.000017 -0.81 5.27
319. D(H 57,C 12,C 11,C 37) 143.30 0.000165 0.07 143.37
320. D(H 57,C 12,C 11,C 10) -56.10 -0.004373 -0.39 -56.49
321. D(H 56,C 12,C 11,C 37) -100.67 0.001555 0.08 -100.59
322. D(H 56,C 12,C 11,C 10) 59.93 -0.002982 -0.38 59.55
323. D(C 13,C 12,C 11,C 37) 20.66 0.000737 0.15 20.81
324. D(C 13,C 12,C 11,C 10) -178.73 -0.003800 -0.31 -179.05
325. D(H 59,C 13,C 12,H 56) -29.70 -0.000652 -0.68 -30.38
326. D(H 58,C 13,C 12,H 57) -29.45 -0.000770 -0.70 -30.15
327. D(H 58,C 13,C 12,H 56) -145.90 -0.000755 -0.70 -146.60
328. D(H 58,C 13,C 12,C 11) 94.38 0.000152 -0.77 93.61
329. D(H 59,C 13,C 12,C 11) -149.42 0.000256 -0.75 -150.17
330. D(C 14,C 13,C 12,H 57) -149.63 -0.000332 -0.61 -150.24
331. D(C 14,C 13,C 12,H 56) 93.92 -0.000318 -0.61 93.31
332. D(H 59,C 13,C 12,H 57) 86.75 -0.000666 -0.68 86.08
333. D(C 14,C 13,C 12,C 11) -25.80 0.000590 -0.69 -26.48
334. D(C 38,C 14,C 13,H 58) -103.65 -0.001713 0.90 -102.75
335. D(C 38,C 14,C 13,H 59) 141.42 -0.001682 0.84 142.26
336. D(C 15,C 14,C 13,H 58) 73.13 -0.001240 0.87 74.00
337. D(C 15,C 14,C 13,H 59) -41.79 -0.001209 0.81 -40.98
338. D(C 38,C 14,C 13,C 12) 18.35 -0.001727 0.81 19.16
339. D(C 15,C 14,C 13,C 12) -164.86 -0.001255 0.77 -164.09
340. D(H 60,C 15,C 14,C 38) 179.67 0.000153 0.06 179.72
341. D(H 60,C 15,C 14,C 13) 2.81 -0.000263 0.09 2.90
342. D(C 16,C 15,C 14,C 38) -1.22 0.000015 -0.01 -1.23
343. D(C 16,C 15,C 14,C 13) -178.07 -0.000402 0.02 -178.05
344. D(H 61,C 16,C 15,C 14) -178.95 -0.000212 0.09 -178.86
345. D(C 17,C 16,C 15,H 60) -177.81 -0.000071 0.08 -177.74
346. D(C 17,C 16,C 15,C 14) 3.08 0.000070 0.15 3.23
347. D(H 61,C 16,C 15,H 60) 0.16 -0.000353 0.02 0.17
348. D(C 39,C 17,C 16,H 61) -179.05 0.000080 -0.03 -179.08
349. D(C 39,C 17,C 16,C 15) -1.06 -0.000184 -0.09 -1.15
350. D(C 18,C 17,C 16,H 61) 2.39 0.000011 0.20 2.60
351. D(C 18,C 17,C 16,C 15) -179.62 -0.000253 0.14 -179.48
352. D(H 63,C 18,C 17,C 39) 139.68 -0.000547 2.04 141.73
353. D(H 62,C 18,C 17,C 39) -105.98 -0.000829 2.16 -103.82
354. D(H 62,C 18,C 17,C 16) 72.51 -0.000773 1.93 74.45
355. D(H 63,C 18,C 17,C 16) -41.82 -0.000491 1.81 -40.01
356. D(C 19,C 18,C 17,C 39) 17.68 -0.000154 2.17 19.84
357. D(C 19,C 18,C 17,C 16) -163.83 -0.000099 1.93 -161.89
358. D(H 65,C 19,C 18,H 63) 97.17 0.000525 -3.54 93.63
359. D(H 65,C 19,C 18,C 17) -141.48 0.000146 -3.59 -145.07
360. D(H 64,C 19,C 18,H 63) -18.98 0.000615 -3.58 -22.56
361. D(H 64,C 19,C 18,H 62) -135.30 0.000538 -3.63 -138.93
362. D(H 64,C 19,C 18,C 17) 102.37 0.000236 -3.63 98.75
363. D(C 20,C 19,C 18,H 63) -139.85 0.001141 -3.41 -143.26
364. D(H 65,C 19,C 18,H 62) -19.15 0.000448 -3.59 -22.74
365. D(C 20,C 19,C 18,H 62) 103.83 0.001064 -3.46 100.37
366. D(C 20,C 19,C 18,C 17) -18.50 0.000761 -3.46 -21.96
367. D(C 40,C 20,C 19,H 65) 134.73 0.000305 3.08 137.81
368. D(C 40,C 20,C 19,H 64) -111.07 -0.000077 3.19 -107.88
369. D(C 40,C 20,C 19,C 18) 10.96 -0.000417 3.03 14.00
370. D(C 21,C 20,C 19,H 65) -47.49 0.000156 2.59 -44.90
371. D(C 21,C 20,C 19,H 64) 66.72 -0.000226 2.69 69.40
372. D(C 21,C 20,C 19,C 18) -171.26 -0.000566 2.54 -168.72
373. D(C 22,C 21,C 20,C 19) 178.89 -0.000813 0.65 179.54
374. D(H 66,C 21,C 20,C 40) 177.64 -0.000681 0.04 177.67
375. D(H 66,C 21,C 20,C 19) -0.22 -0.000560 0.52 0.30
376. D(C 22,C 21,C 20,C 40) -3.25 -0.000933 0.17 -3.08
377. D(C 42,C 22,C 21,H 66) -176.27 0.000517 0.41 -175.86
378. D(C 42,C 22,C 21,C 20) 4.61 0.000768 0.27 4.88
379. D(C 23,C 22,C 21,H 66) 6.85 0.001107 0.29 7.14
380. D(C 23,C 22,C 21,C 20) -172.27 0.001358 0.15 -172.11
381. D(H 67,C 23,C 22,C 42) 179.85 0.000489 -0.25 179.61
382. D(H 67,C 23,C 22,C 21) -3.33 -0.000226 -0.12 -3.45
383. D(C 24,C 23,C 22,C 42) -4.57 -0.000898 0.15 -4.43
384. D(C 24,C 23,C 22,C 21) 172.24 -0.001613 0.27 172.51
385. D(C 29,C 24,C 23,H 67) -177.07 -0.000284 0.45 -176.62
386. D(C 29,C 24,C 23,C 22) 7.37 0.001126 0.07 7.44
387. D(C 25,C 24,C 23,H 67) 7.71 0.000960 0.33 8.04
388. D(C 25,C 24,C 23,C 22) -167.85 0.002371 -0.05 -167.90
389. D(H 68,C 25,C 24,C 29) 174.79 -0.000787 0.05 174.84
390. D(H 68,C 25,C 24,C 23) -9.99 -0.002096 0.17 -9.82
391. D(C 26,C 25,C 24,C 29) -8.14 -0.001920 0.13 -8.01
392. D(C 26,C 25,C 24,C 23) 167.08 -0.003228 0.25 167.34
393. D(H 69,C 26,C 25,H 68) 3.97 0.000667 0.07 4.04
394. D(H 69,C 26,C 25,C 24) -173.04 0.001823 -0.01 -173.05
395. D(C 27,C 26,C 25,H 68) -176.72 0.000004 0.14 -176.58
396. D(C 27,C 26,C 25,C 24) 6.28 0.001161 0.06 6.33
397. D(C 28,C 27,C 26,H 69) -177.74 -0.000111 -0.14 -177.88
398. D(C 28,C 27,C 26,C 25) 2.94 0.000558 -0.21 2.73
399. D(C 0,C 27,C 26,H 69) 3.57 0.000961 -0.55 3.03
400. D(C 0,C 27,C 26,C 25) -175.75 0.001631 -0.61 -176.36
401. D(C 28,C 27,C 0,H 43) 164.72 0.000512 0.06 164.78
402. D(C 28,C 27,C 0,C 1) -18.41 -0.001955 0.22 -18.19
403. D(C 26,C 27,C 0,H 43) -16.58 -0.000515 0.47 -16.11
404. D(C 26,C 27,C 0,C 1) 160.29 -0.002983 0.63 160.91
405. D(C 33,C 28,C 27,C 26) 175.11 0.000836 -0.21 174.90
406. D(C 33,C 28,C 27,C 0) -6.17 -0.000102 0.19 -5.98
407. D(C 29,C 28,C 27,C 26) -10.41 -0.002280 0.18 -10.23
408. D(C 29,C 28,C 27,C 0) 168.32 -0.003218 0.58 168.89
409. D(C 30,C 29,C 28,C 33) 11.05 0.000881 0.38 11.43
410. D(C 30,C 29,C 28,C 27) -163.21 0.003824 -0.04 -163.24
411. D(C 24,C 29,C 28,C 33) -177.35 -0.001326 0.41 -176.93
412. D(C 24,C 29,C 28,C 27) 8.40 0.001617 -0.00 8.40
413. D(C 30,C 29,C 24,C 25) 172.44 -0.002092 -0.12 172.32
414. D(C 30,C 29,C 24,C 23) -2.84 -0.000732 -0.23 -3.07
415. D(C 28,C 29,C 24,C 25) 0.78 0.000462 -0.16 0.62
416. D(C 28,C 29,C 24,C 23) -174.50 0.001822 -0.27 -174.76
417. D(C 42,C 30,C 29,C 28) 167.02 -0.002711 0.21 167.23
418. D(C 42,C 30,C 29,C 24) -4.43 -0.000178 0.17 -4.25
419. D(C 31,C 30,C 29,C 28) -3.43 -0.001987 0.34 -3.09
420. D(C 31,C 30,C 29,C 24) -174.87 0.000547 0.30 -174.57
421. D(C 34,C 31,C 30,C 42) -3.63 -0.000680 -0.10 -3.73
422. D(C 34,C 31,C 30,C 29) 166.71 -0.001493 -0.23 166.49
423. D(C 32,C 31,C 30,C 42) -173.38 0.000445 -0.04 -173.42
424. D(C 32,C 31,C 30,C 29) -3.04 -0.000368 -0.16 -3.21
425. D(C 33,C 32,C 31,C 34) -167.52 0.004975 -0.68 -168.20
426. D(C 33,C 32,C 31,C 30) 1.86 0.003303 -0.75 1.12
427. D(C 5,C 32,C 31,C 34) -15.26 -0.001749 -0.06 -15.31
428. D(C 5,C 32,C 31,C 30) 154.13 -0.003421 -0.12 154.01
429. D(C 33,C 32,C 5,C 6) -165.67 0.000013 0.17 -165.50
430. D(C 33,C 32,C 5,C 4) 29.18 0.003598 -1.67 27.51
431. D(C 31,C 32,C 5,C 6) 40.78 0.005433 -0.32 40.46
432. D(C 31,C 32,C 5,C 4) -124.37 0.009018 -2.17 -126.54
433. D(H 70,C 33,C 32,C 5) 94.57 0.006266 0.89 95.46
434. D(C 28,C 33,C 32,C 31) 4.96 -0.003715 1.35 6.31
435. D(C 28,C 33,C 32,C 5) -145.63 0.008011 0.76 -144.87
436. D(C 2,C 33,C 32,C 5) -28.12 0.003349 0.76 -27.36
437. D(H 70,C 33,C 28,C 29) 109.00 0.001719 -1.25 107.74
438. D(H 70,C 33,C 28,C 27) -76.57 -0.001160 -0.86 -77.43
439. D(C 32,C 33,C 28,C 29) -11.34 0.001684 -1.15 -12.49
440. D(C 32,C 33,C 28,C 27) 163.09 -0.001195 -0.75 162.34
441. D(C 2,C 33,C 28,C 29) -129.98 0.007113 -0.93 -130.92
442. D(C 2,C 33,C 28,C 27) 44.45 0.004234 -0.54 43.91
443. D(H 70,C 33,C 2,H 45) 173.67 0.000108 0.60 174.27
444. D(H 70,C 33,C 2,C 3) -71.90 -0.004456 0.41 -71.49
445. D(H 70,C 33,C 2,C 1) 58.23 -0.000497 0.60 58.84
446. D(C 32,C 33,C 2,H 45) -65.91 -0.000514 0.53 -65.38
447. D(C 32,C 33,C 2,C 3) 48.52 -0.005077 0.34 48.86
448. D(C 2,C 33,C 32,C 31) 122.46 -0.008377 1.35 123.81
449. D(C 32,C 33,C 2,C 1) 178.65 -0.001119 0.53 179.19
450. D(C 28,C 33,C 2,H 45) 55.69 -0.003625 0.48 56.17
451. D(C 28,C 33,C 2,C 3) 170.12 -0.008189 0.29 170.40
452. D(H 70,C 33,C 32,C 31) -114.84 -0.005459 1.47 -113.37
453. D(C 28,C 33,C 2,C 1) -59.75 -0.004230 0.48 -59.27
454. D(C 36,C 34,C 31,C 32) 178.55 -0.001204 0.11 178.66
455. D(C 36,C 34,C 31,C 30) 8.99 0.001117 0.16 9.14
456. D(C 35,C 34,C 31,C 32) -2.57 0.000536 0.43 -2.14
457. D(C 35,C 34,C 31,C 30) -172.14 0.002857 0.48 -171.65
458. D(C 10,C 35,C 34,C 31) -169.55 0.000317 -0.51 -170.06
459. D(C 6,C 35,C 34,C 36) 173.19 0.000374 0.20 173.39
460. D(C 6,C 35,C 34,C 31) -5.73 -0.001301 -0.10 -5.84
461. D(C 34,C 35,C 10,C 11) -2.03 -0.001981 0.75 -1.28
462. D(C 34,C 35,C 10,C 9) 179.64 -0.000459 1.19 180.84
463. D(C 6,C 35,C 10,C 11) -163.75 0.005134 0.28 -163.47
464. D(C 6,C 35,C 10,C 9) 17.92 0.006656 0.72 18.64
465. D(C 34,C 35,C 6,C 7) -147.76 0.005337 -1.73 -149.50
466. D(C 34,C 35,C 6,C 5) 33.00 0.006337 -0.41 32.59
467. D(C 10,C 35,C 6,C 7) 15.85 0.002868 -1.33 14.51
468. D(C 10,C 35,C 34,C 36) 9.37 0.001993 -0.21 9.16
469. D(C 10,C 35,C 6,C 5) -163.39 0.003868 -0.01 -163.40
470. D(C 41,C 36,C 34,C 35) 170.98 -0.002466 -0.44 170.54
471. D(C 41,C 36,C 34,C 31) -10.09 -0.000682 -0.13 -10.22
472. D(C 37,C 36,C 34,C 35) -3.66 0.000416 -0.25 -3.91
473. D(C 37,C 36,C 34,C 31) 175.27 0.002200 0.06 175.32
474. D(C 38,C 37,C 36,C 34) 173.62 -0.002711 -0.25 173.37
475. D(C 11,C 37,C 36,C 41) 176.20 -0.000955 0.36 176.56
476. D(C 11,C 37,C 36,C 34) -9.21 -0.003798 0.17 -9.04
477. D(C 38,C 37,C 11,C 12) -5.93 -0.001147 0.32 -5.61
478. D(C 38,C 37,C 11,C 10) -166.17 0.001677 0.80 -165.37
479. D(C 36,C 37,C 11,C 12) 176.97 0.000049 -0.12 176.86
480. D(C 38,C 37,C 36,C 41) -0.97 0.000133 -0.06 -1.03
481. D(C 36,C 37,C 11,C 10) 16.73 0.002874 0.37 17.10
482. D(C 39,C 38,C 37,C 36) -3.85 -0.000093 0.04 -3.81
483. D(C 39,C 38,C 37,C 11) 179.02 0.001107 -0.38 178.63
484. D(C 14,C 38,C 37,C 36) 173.92 -0.000796 0.20 174.12
485. D(C 14,C 38,C 37,C 11) -3.22 0.000403 -0.22 -3.44
486. D(C 39,C 38,C 14,C 15) -2.58 -0.000202 -0.18 -2.75
487. D(C 39,C 38,C 14,C 13) 174.15 0.000235 -0.20 173.95
488. D(C 37,C 38,C 14,C 15) 179.64 0.000503 -0.34 179.30
489. D(C 37,C 38,C 14,C 13) -3.63 0.000940 -0.36 -4.00
490. D(C 40,C 39,C 38,C 14) -172.50 0.000597 -0.01 -172.51
491. D(C 17,C 39,C 38,C 37) -177.66 -0.000571 0.40 -177.27
492. D(C 17,C 39,C 38,C 14) 4.55 0.000153 0.24 4.79
493. D(C 40,C 39,C 17,C 18) -7.23 -0.000365 -0.09 -7.33
494. D(C 40,C 39,C 17,C 16) 174.30 -0.000381 0.14 174.44
495. D(C 38,C 39,C 17,C 18) 175.72 0.000017 -0.34 175.38
496. D(C 40,C 39,C 38,C 37) 5.29 -0.000127 0.15 5.44
497. D(C 38,C 39,C 17,C 16) -2.75 0.000001 -0.11 -2.85
498. D(C 41,C 40,C 20,C 21) -1.14 -0.000032 -0.49 -1.63
499. D(C 41,C 40,C 20,C 19) 176.58 -0.000312 -1.00 175.59
500. D(C 39,C 40,C 20,C 21) -178.03 0.000066 -0.48 -178.52
501. D(C 39,C 40,C 20,C 19) -0.31 -0.000214 -0.99 -1.30
502. D(C 41,C 40,C 39,C 38) -1.88 0.000286 -0.33 -2.21
503. D(C 41,C 40,C 39,C 17) -178.92 0.000690 -0.58 -179.49
504. D(C 20,C 40,C 39,C 38) 175.01 0.000129 -0.33 174.67
505. D(C 20,C 40,C 39,C 17) -2.03 0.000534 -0.58 -2.61
506. D(C 42,C 41,C 40,C 39) -179.01 0.000630 0.36 -178.66
507. D(C 42,C 41,C 40,C 20) 4.09 0.000866 0.37 4.46
508. D(C 36,C 41,C 40,C 39) -2.97 -0.000415 0.31 -2.66
509. D(C 36,C 41,C 40,C 20) -179.87 -0.000179 0.32 -179.55
510. D(C 42,C 41,C 36,C 37) -179.51 -0.001284 -0.17 -179.67
511. D(C 42,C 41,C 36,C 34) 5.87 0.001298 0.02 5.89
512. D(C 40,C 41,C 36,C 37) 4.39 -0.000052 -0.12 4.27
513. D(C 40,C 41,C 36,C 34) -170.24 0.002530 0.07 -170.17
514. D(C 30,C 42,C 41,C 36) -0.67 -0.000579 0.04 -0.63
515. D(C 22,C 42,C 41,C 40) -2.68 -0.001003 0.08 -2.59
516. D(C 22,C 42,C 41,C 36) -178.78 0.000130 0.13 -178.65
517. D(C 41,C 42,C 30,C 31) -0.31 0.000810 -0.00 -0.32
518. D(C 41,C 42,C 30,C 29) -170.89 0.000880 0.13 -170.76
519. D(C 22,C 42,C 30,C 31) 177.77 0.000141 -0.09 177.68
520. D(C 22,C 42,C 30,C 29) 7.20 0.000210 0.04 7.24
521. D(C 41,C 42,C 22,C 23) 175.28 -0.000658 -0.28 175.00
522. D(C 41,C 42,C 22,C 21) -1.57 0.000215 -0.39 -1.96
523. D(C 30,C 42,C 22,C 23) -2.87 -0.000063 -0.20 -3.07
524. D(C 30,C 42,C 41,C 40) 175.43 -0.001712 -0.00 175.43
525. D(C 30,C 42,C 22,C 21) -179.72 0.000810 -0.31 -180.03
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 37 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.921833 -2.252735 4.565854
C 5.850037 -1.552016 3.438816
C 7.113057 -1.022231 2.834831
C 6.965894 -0.435369 1.439552
C 8.199088 0.405626 1.128287
C 9.346449 -0.574721 1.304544
C 10.535005 -0.342743 0.541234
C 10.564737 -0.374723 -0.948937
C 11.121958 1.019134 -1.257334
C 12.572052 1.190508 -0.769227
C 12.830188 0.535783 0.553211
C 14.077857 0.488923 1.206810
C 15.213030 1.255001 0.576260
C 16.554136 1.162458 1.299826
C 16.464340 0.890419 2.770136
C 17.587691 1.122088 3.548442
C 17.572064 0.850553 4.900684
C 16.457806 0.279860 5.493950
C 16.512571 0.025677 6.972554
C 15.481202 -0.969735 7.498642
C 14.269538 -1.158204 6.630065
C 13.219054 -1.847932 7.160555
C 12.031433 -2.074380 6.437825
C 10.928781 -2.635806 7.067973
C 9.707351 -2.721616 6.412112
C 8.529358 -3.051493 7.118509
C 7.309732 -2.886034 6.539384
C 7.206790 -2.511544 5.187906
C 8.365463 -2.365171 4.424529
C 9.624163 -2.376537 5.029959
C 10.774497 -1.882811 4.339836
C 10.682648 -1.428574 3.000691
C 9.461880 -1.524326 2.315034
C 8.201925 -2.077417 2.950711
C 11.808200 -0.663651 2.454584
C 11.727640 -0.023844 1.188110
C 13.011231 -0.547320 3.151103
C 14.125727 0.120519 2.550141
C 15.313923 0.353866 3.351259
C 15.330186 -0.000773 4.716613
C 14.207667 -0.704761 5.296229
C 13.083050 -0.994179 4.512135
C 11.961638 -1.660030 5.076089
H 5.034838 -2.604247 5.073725
H 4.916645 -1.361302 2.932503
H 7.520261 -0.218005 3.477248
H 6.029061 0.123735 1.408793
H 6.924178 -1.216789 0.673951
H 8.234265 1.348874 1.674354
H 8.266227 0.587083 0.050357
H 9.549760 -0.462640 -1.337658
H 11.183932 -1.155761 -1.399852
H 11.092448 1.222971 -2.329642
H 10.476828 1.752754 -0.764314
H 13.224320 0.695476 -1.501356
H 12.832812 2.248320 -0.770964
H 14.893652 2.302576 0.539550
H 15.364072 0.923730 -0.452091
H 17.154096 0.350705 0.869019
H 17.110975 2.086035 1.126947
H 18.474401 1.533464 3.087967
H 18.446242 1.051336 5.503845
H 16.406093 0.989015 7.482321
H 17.514685 -0.340823 7.213225
H 15.952010 -1.952288 7.612978
H 15.151216 -0.671355 8.496943
H 13.282794 -2.227721 8.170731
H 11.008201 -2.947769 8.098763
H 8.618145 -3.391857 8.139892
H 6.407620 -3.031749 7.117302
H 7.936043 -3.023016 2.449378
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.190643 -4.257053 8.628213
1 C 6.0000 0 12.011 11.054967 -2.932886 6.498420
2 C 6.0000 0 12.011 13.441729 -1.931736 5.357054
3 C 6.0000 0 12.011 13.163631 -0.822728 2.720359
4 C 6.0000 0 12.011 15.494030 0.766522 2.132153
5 C 6.0000 0 12.011 17.662228 -1.086065 2.465230
6 C 6.0000 0 12.011 19.908274 -0.647690 1.022784
7 C 6.0000 0 12.011 19.964460 -0.708124 -1.793230
8 C 6.0000 0 12.011 21.017455 1.925884 -2.376017
9 C 6.0000 0 12.011 23.757735 2.249734 -1.453628
10 C 6.0000 0 12.011 24.245541 1.012483 1.045417
11 C 6.0000 0 12.011 26.603294 0.923930 2.280540
12 C 6.0000 0 12.011 28.748460 2.371607 1.088974
13 C 6.0000 0 12.011 31.282784 2.196728 2.456315
14 C 6.0000 0 12.011 31.113094 1.682649 5.234799
15 C 6.0000 0 12.011 33.235920 2.120440 6.705584
16 C 6.0000 0 12.011 33.206389 1.607312 9.260951
17 C 6.0000 0 12.011 31.100746 0.528859 10.382060
18 C 6.0000 0 12.011 31.204237 0.048522 13.176217
19 C 6.0000 0 12.011 29.255233 -1.832534 14.170380
20 C 6.0000 0 12.011 26.965518 -2.188689 12.529006
21 C 6.0000 0 12.011 24.980393 -3.492086 13.531488
22 C 6.0000 0 12.011 22.736114 -3.920010 12.165726
23 C 6.0000 0 12.011 20.652403 -4.980952 13.356533
24 C 6.0000 0 12.011 18.344235 -5.143109 12.117135
25 C 6.0000 0 12.011 16.118151 -5.766487 13.452032
26 C 6.0000 0 12.011 13.813391 -5.453813 12.357644
27 C 6.0000 0 12.011 13.618860 -4.746130 9.803721
28 C 6.0000 0 12.011 15.808435 -4.469525 8.361148
29 C 6.0000 0 12.011 18.187031 -4.491004 9.505245
30 C 6.0000 0 12.011 20.360848 -3.557997 8.201102
31 C 6.0000 0 12.011 20.187280 -2.699613 5.670485
32 C 6.0000 0 12.011 17.880361 -2.880558 4.374780
33 C 6.0000 0 12.011 15.499392 -3.925750 5.576035
34 C 6.0000 0 12.011 22.314265 -1.254119 4.638491
35 C 6.0000 0 12.011 22.162028 -0.045059 2.245202
36 C 6.0000 0 12.011 24.587663 -1.034285 5.954721
37 C 6.0000 0 12.011 26.693755 0.227748 4.819067
38 C 6.0000 0 12.011 28.939121 0.668710 6.332961
39 C 6.0000 0 12.011 28.969853 -0.001461 8.913106
40 C 6.0000 0 12.011 26.848600 -1.331806 10.008421
41 C 6.0000 0 12.011 24.723381 -1.878725 8.526699
42 C 6.0000 0 12.011 22.604220 -3.137002 9.592418
43 H 1.0000 0 1.008 9.514466 -4.921313 9.587952
44 H 1.0000 0 1.008 9.291113 -2.572488 5.541627
45 H 1.0000 0 1.008 14.211233 -0.411970 6.571047
46 H 1.0000 0 1.008 11.393274 0.233825 2.662233
47 H 1.0000 0 1.008 13.084801 -2.299397 1.273584
48 H 1.0000 0 1.008 15.560506 2.549003 3.164071
49 H 1.0000 0 1.008 15.620906 1.109426 0.095161
50 H 1.0000 0 1.008 18.046431 -0.874262 -2.527808
51 H 1.0000 0 1.008 21.134568 -2.184072 -2.645338
52 H 1.0000 0 1.008 20.961688 2.311080 -4.402386
53 H 1.0000 0 1.008 19.798336 3.312225 -1.444344
54 H 1.0000 0 1.008 24.990343 1.314260 -2.837151
55 H 1.0000 0 1.008 24.250499 4.248709 -1.456910
56 H 1.0000 0 1.008 28.144923 4.351237 1.019603
57 H 1.0000 0 1.008 29.033889 1.745596 -0.854329
58 H 1.0000 0 1.008 32.416543 0.662737 1.642207
59 H 1.0000 0 1.008 32.335056 3.942035 2.129621
60 H 1.0000 0 1.008 34.911558 2.897828 5.835413
61 H 1.0000 0 1.008 34.858346 1.986737 10.400760
62 H 1.0000 0 1.008 31.003024 1.868967 14.139538
63 H 1.0000 0 1.008 33.097957 -0.644062 13.631021
64 H 1.0000 0 1.008 30.144930 -3.689290 14.386444
65 H 1.0000 0 1.008 28.631650 -1.268677 16.056895
66 H 1.0000 0 1.008 25.100844 -4.209782 15.440444
67 H 1.0000 0 1.008 20.802485 -5.570477 15.304445
68 H 1.0000 0 1.008 16.285934 -6.409680 15.382168
69 H 1.0000 0 1.008 12.108646 -5.729175 13.449752
70 H 1.0000 0 1.008 14.996948 -5.712673 4.628654
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:40.148
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.97754341852539
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3941168 -0.108394E+03 0.854E-02 1.00 0.0 T
2 -108.3940802 0.365335E-04 0.561E-02 1.00 1.0 T
3 -108.3936616 0.418688E-03 0.744E-02 1.00 1.0 T
4 -108.3941332 -0.471656E-03 0.510E-03 1.00 2.3 T
5 -108.3941350 -0.177002E-05 0.190E-03 1.00 6.2 T
6 -108.3941352 -0.249492E-06 0.705E-04 1.00 16.8 T
7 -108.3941352 -0.463075E-08 0.428E-04 1.00 27.7 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6524249 -17.7534
... ... ... ...
94 2.0000 -0.3824444 -10.4068
95 2.0000 -0.3797231 -10.3328
96 2.0000 -0.3745575 -10.1922
97 2.0000 -0.3661517 -9.9635
98 2.0000 -0.3626338 -9.8678
99 2.0000 -0.3448281 -9.3833
100 2.0000 -0.3215457 -8.7497 (HOMO)
101 -0.2849157 -7.7530 (LUMO)
102 -0.2494749 -6.7886
103 -0.2432939 -6.6204
104 -0.2303785 -6.2689
105 -0.2277249 -6.1967
... ... ...
200 0.7566101 20.5884
-------------------------------------------------------------
HL-Gap 0.0366300 Eh 0.9968 eV
Fermi-level -0.3032307 Eh -8.2513 eV
SCC (total) 0 d, 0 h, 0 min, 0.158 sec
SCC setup ... 0 min, 0.001 sec ( 0.389%)
Dispersion ... 0 min, 0.002 sec ( 1.009%)
classical contributions ... 0 min, 0.000 sec ( 0.221%)
integral evaluation ... 0 min, 0.020 sec ( 12.840%)
iterations ... 0 min, 0.054 sec ( 34.320%)
molecular gradient ... 0 min, 0.080 sec ( 50.695%)
printout ... 0 min, 0.001 sec ( 0.517%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.474889497917 Eh ::
:: gradient norm 0.133223097153 Eh/a0 ::
:: HOMO-LUMO gap 0.996751940656 eV ::
::.................................................::
:: SCC energy -108.394135240633 Eh ::
:: -> isotropic ES 0.005907190744 Eh ::
:: -> anisotropic ES 0.012175736888 Eh ::
:: -> anisotropic XC 0.047840250707 Eh ::
:: -> dispersion -0.113606786035 Eh ::
:: repulsion energy 1.919142449771 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.474889497917 Eh |
| GRADIENT NORM 0.133223097153 Eh/α |
| HOMO-LUMO GAP 0.996751940656 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:40.335
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.187 sec
* cpu-time: 0 d, 0 h, 0 min, 0.186 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.158 sec
* cpu-time: 0 d, 0 h, 0 min, 0.158 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.474889497920
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.474889498 Eh
Current gradient norm .... 0.133223097 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 .... 0.015025972
Lowest eigenvalues of augmented Hessian:
-1.299076647 -0.022603520 0.001843130 0.008346441 0.008880561
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 2.725861489
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0393452892 RMS(Int)= 0.3875245859
Iter 1: RMS(Cart)= 0.0006865126 RMS(Int)= 0.0002861142
Iter 2: RMS(Cart)= 0.0000233238 RMS(Int)= 0.0000099920
Iter 3: RMS(Cart)= 0.0000009652 RMS(Int)= 0.0000004521
Iter 4: RMS(Cart)= 0.0000000364 RMS(Int)= 0.0000000175
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0047300632 0.0000050000 NO
RMS gradient 0.0043420252 0.0001000000 NO
MAX gradient 0.0305850258 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0706873290 0.0040000000 NO
........................................................
Max(Bonds) 0.0048 Max(Angles) 0.72
Max(Dihed) 4.05 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) 1.3291 -0.002269 0.0003 1.3293
2. B(C 2,C 1) 1.4969 0.000233 -0.0000 1.4969
3. B(C 3,C 2) 1.5208 -0.003440 0.0003 1.5212
4. B(C 4,C 3) 1.5248 0.001385 0.0010 1.5258
5. B(C 5,C 4) 1.5194 0.001440 0.0007 1.5201
6. B(C 6,C 5) 1.4315 0.004268 -0.0048 1.4267
7. B(C 7,C 6) 1.4908 -0.008013 0.0037 1.4945
8. B(C 8,C 7) 1.5325 -0.003598 0.0006 1.5330
9. B(C 9,C 8) 1.5396 0.003582 -0.0004 1.5392
10. B(C 10,C 9) 1.4980 -0.004633 -0.0008 1.4973
11. B(C 11,C 10) 1.4093 0.024181 -0.0009 1.4083
12. B(C 12,C 11) 1.5077 0.002969 -0.0001 1.5076
13. B(C 13,C 12) 1.5267 -0.000054 0.0001 1.5268
14. B(C 14,C 13) 1.4980 -0.001363 -0.0001 1.4979
15. B(C 15,C 14) 1.3861 0.004782 -0.0003 1.3858
16. B(C 16,C 15) 1.3793 -0.006470 0.0006 1.3799
17. B(C 17,C 16) 1.3854 0.003583 -0.0004 1.3849
18. B(C 18,C 17) 1.5013 -0.000911 -0.0000 1.5012
19. B(C 19,C 18) 1.5269 -0.000880 -0.0008 1.5261
20. B(C 20,C 19) 1.5027 -0.000703 -0.0002 1.5025
21. B(C 21,C 20) 1.3641 -0.000835 -0.0003 1.3638
22. B(C 22,C 21) 1.4086 -0.006437 0.0010 1.4095
23. B(C 23,C 22) 1.3886 0.000458 -0.0004 1.3882
24. B(C 24,C 23) 1.3890 -0.005435 0.0005 1.3895
25. B(C 25,C 24) 1.4126 -0.001007 0.0002 1.4128
26. B(C 26,C 25) 1.3602 -0.001707 0.0002 1.3604
27. B(C 27,C 26) 1.4062 -0.000655 0.0002 1.4064
28. B(C 27,C 0) 1.4509 -0.001878 0.0000 1.4509
29. B(C 28,C 27) 1.3952 0.001385 -0.0003 1.3949
30. B(C 29,C 28) 1.3968 -0.007247 0.0011 1.3979
31. B(C 29,C 24) 1.4270 -0.000048 0.0002 1.4272
32. B(C 30,C 29) 1.4294 0.004206 -0.0007 1.4287
33. B(C 31,C 30) 1.4171 -0.006849 0.0015 1.4185
34. B(C 32,C 31) 1.4034 -0.017029 -0.0001 1.4033
35. B(C 32,C 5) 1.3915 -0.007503 0.0001 1.3916
36. B(C 33,C 32) 1.5157 -0.001201 0.0005 1.5162
37. B(C 33,C 28) 1.5105 -0.003328 0.0002 1.5107
38. B(C 33,C 2) 1.5207 -0.005551 -0.0005 1.5202
39. B(C 34,C 31) 1.4664 0.030585 -0.0010 1.4653
40. B(C 35,C 34) 1.4212 -0.006916 0.0005 1.4217
41. B(C 35,C 10) 1.3899 -0.015653 0.0017 1.3916
42. B(C 35,C 6) 1.3937 -0.001550 -0.0007 1.3931
43. B(C 36,C 34) 1.3950 -0.008820 0.0010 1.3959
44. B(C 37,C 36) 1.4315 0.012834 -0.0009 1.4306
45. B(C 37,C 11) 1.3938 -0.016381 0.0009 1.3946
46. B(C 38,C 37) 1.4519 0.009818 -0.0005 1.4514
47. B(C 38,C 14) 1.3961 -0.005702 0.0004 1.3965
48. B(C 39,C 38) 1.4108 -0.004545 -0.0000 1.4107
49. B(C 39,C 17) 1.3980 -0.003795 0.0005 1.3986
50. B(C 40,C 39) 1.4462 0.008933 -0.0007 1.4456
51. B(C 40,C 20) 1.4102 -0.004787 0.0006 1.4107
52. B(C 41,C 40) 1.4012 0.000539 -0.0005 1.4007
53. B(C 41,C 36) 1.4343 0.005936 -0.0003 1.4341
54. B(C 42,C 41) 1.4209 0.002537 0.0004 1.4213
55. B(C 42,C 30) 1.4146 0.001865 -0.0005 1.4140
56. B(C 42,C 22) 1.4251 0.000437 0.0003 1.4254
57. B(H 43,C 0) 1.0809 -0.000115 0.0001 1.0809
58. B(H 44,C 1) 1.0789 -0.000412 0.0001 1.0789
59. B(H 45,C 2) 1.1069 0.000653 0.0002 1.1071
60. B(H 46,C 3) 1.0914 -0.001716 0.0001 1.0915
61. B(H 47,C 3) 1.0948 0.001144 -0.0001 1.0947
62. B(H 48,C 4) 1.0905 0.005329 -0.0008 1.0896
63. B(H 49,C 4) 1.0952 -0.001320 -0.0004 1.0947
64. B(H 50,C 7) 1.0904 -0.001607 0.0002 1.0907
65. B(H 51,C 7) 1.0940 0.004367 -0.0005 1.0934
66. B(H 52,C 8) 1.0919 -0.001934 0.0003 1.0922
67. B(H 53,C 8) 1.0943 0.001113 -0.0002 1.0941
68. B(H 54,C 9) 1.0984 -0.000243 0.0003 1.0987
69. B(H 55,C 9) 1.0895 -0.001238 -0.0000 1.0895
70. B(H 56,C 12) 1.0958 -0.000161 -0.0000 1.0958
71. B(H 57,C 12) 1.0909 -0.001263 0.0002 1.0911
72. B(H 58,C 13) 1.0975 0.000334 0.0000 1.0975
73. B(H 59,C 13) 1.0922 -0.000354 0.0000 1.0922
74. B(H 60,C 15) 1.0805 -0.000267 0.0000 1.0806
75. B(H 61,C 16) 1.0809 -0.000112 -0.0000 1.0809
76. B(H 62,C 18) 1.0951 -0.000231 0.0002 1.0953
77. B(H 63,C 18) 1.0938 0.000103 -0.0000 1.0938
78. B(H 64,C 19) 1.0955 -0.000259 0.0003 1.0958
79. B(H 65,C 19) 1.0929 0.000187 -0.0002 1.0928
80. B(H 66,C 21) 1.0811 -0.000325 0.0000 1.0811
81. B(H 67,C 23) 1.0799 -0.000381 0.0000 1.0799
82. B(H 68,C 25) 1.0803 -0.000099 -0.0000 1.0803
83. B(H 69,C 26) 1.0812 -0.000000 0.0000 1.0812
84. B(H 70,C 33) 1.1028 0.001520 -0.0002 1.1026
85. A(C 1,C 0,C 27) 120.36 -0.000275 0.03 120.39
86. A(C 27,C 0,H 43) 117.86 0.000286 -0.02 117.84
87. A(C 1,C 0,H 43) 121.71 -0.000121 -0.00 121.70
88. A(C 0,C 1,C 2) 118.89 0.000867 0.01 118.90
89. A(C 0,C 1,H 44) 122.54 -0.000114 -0.03 122.51
90. A(C 2,C 1,H 44) 118.56 -0.000732 -0.00 118.55
91. A(C 33,C 2,H 45) 101.33 0.000920 -0.22 101.11
92. A(C 3,C 2,C 33) 114.01 -0.000030 0.04 114.06
93. A(C 1,C 2,H 45) 109.47 0.001023 -0.03 109.44
94. A(C 1,C 2,C 33) 109.14 -0.002495 0.22 109.35
95. A(C 1,C 2,C 3) 115.16 0.004446 0.07 115.23
96. A(C 3,C 2,H 45) 106.72 -0.004304 -0.11 106.61
97. A(C 2,C 3,C 4) 108.78 0.003550 -0.15 108.63
98. A(C 4,C 3,H 46) 113.95 -0.003169 0.16 114.11
99. A(C 2,C 3,H 47) 111.71 -0.000909 0.11 111.81
100. A(C 4,C 3,H 47) 106.36 0.000277 -0.07 106.29
101. A(C 2,C 3,H 46) 107.85 -0.000705 -0.06 107.79
102. A(H 46,C 3,H 47) 108.25 0.000892 0.03 108.28
103. A(C 3,C 4,H 48) 113.64 0.001278 0.03 113.66
104. A(C 3,C 4,H 49) 109.99 0.001723 -0.03 109.96
105. A(C 5,C 4,H 48) 118.40 0.012976 0.20 118.60
106. A(C 3,C 4,C 5) 103.37 -0.010198 -0.14 103.22
107. A(H 48,C 4,H 49) 110.34 0.001205 -0.14 110.20
108. A(C 5,C 4,H 49) 100.07 -0.008561 -0.08 99.99
109. A(C 4,C 5,C 6) 117.42 -0.008243 -0.16 117.26
110. A(C 4,C 5,C 32) 125.96 0.001798 0.47 126.43
111. A(C 6,C 5,C 32) 115.40 0.005994 0.27 115.67
112. A(C 7,C 6,C 35) 116.86 -0.000611 0.34 117.20
113. A(C 5,C 6,C 35) 120.01 0.009459 0.09 120.09
114. A(C 5,C 6,C 7) 123.10 -0.008893 -0.72 122.38
115. A(C 6,C 7,H 51) 116.02 0.010862 0.08 116.09
116. A(C 8,C 7,H 50) 109.88 0.001434 -0.23 109.65
117. A(C 6,C 7,H 50) 109.85 -0.000611 -0.26 109.59
118. A(C 6,C 7,C 8) 100.89 -0.013820 0.48 101.37
119. A(H 50,C 7,H 51) 108.81 -0.002101 -0.16 108.64
120. A(C 8,C 7,H 51) 111.14 0.003570 0.07 111.21
121. A(C 7,C 8,C 9) 112.33 0.006768 -0.13 112.20
122. A(C 9,C 8,H 52) 108.42 -0.001161 -0.13 108.30
123. A(C 7,C 8,H 52) 110.95 -0.004985 -0.00 110.95
124. A(C 9,C 8,H 53) 109.74 -0.001745 0.17 109.91
125. A(H 52,C 8,H 53) 107.54 0.001218 0.07 107.61
126. A(C 7,C 8,H 53) 107.74 -0.000299 0.03 107.78
127. A(C 8,C 9,H 55) 109.45 0.002666 0.22 109.67
128. A(C 10,C 9,H 55) 112.61 0.001357 0.05 112.67
129. A(C 8,C 9,C 10) 113.17 -0.002645 -0.12 113.05
130. A(C 10,C 9,H 54) 106.80 0.001364 -0.06 106.74
131. A(C 8,C 9,H 54) 107.33 -0.003130 -0.20 107.13
132. A(H 54,C 9,H 55) 107.12 0.000231 0.07 107.19
133. A(C 11,C 10,C 35) 118.49 -0.002627 -0.12 118.37
134. A(C 9,C 10,C 35) 116.26 -0.010282 -0.08 116.18
135. A(C 9,C 10,C 11) 125.20 0.012842 0.05 125.26
136. A(C 10,C 11,C 37) 119.09 -0.004592 -0.05 119.04
137. A(C 12,C 11,C 37) 120.77 -0.000785 -0.01 120.76
138. A(C 10,C 11,C 12) 117.11 0.004161 -0.18 116.94
139. A(H 56,C 12,H 57) 107.40 0.001006 -0.01 107.39
140. A(C 13,C 12,H 57) 107.86 -0.001603 -0.02 107.85
141. A(C 11,C 12,C 13) 115.62 0.000838 0.03 115.65
142. A(C 11,C 12,H 57) 110.13 0.001193 -0.03 110.11
143. A(C 13,C 12,H 56) 109.26 -0.000570 0.02 109.28
144. A(C 11,C 12,H 56) 106.28 -0.000799 0.00 106.28
145. A(C 12,C 13,C 14) 115.06 -0.000585 0.01 115.07
146. A(H 58,C 13,H 59) 106.54 -0.000141 0.00 106.54
147. A(C 12,C 13,H 59) 108.76 0.000027 -0.01 108.75
148. A(C 14,C 13,H 59) 109.85 0.000560 0.05 109.89
149. A(C 14,C 13,H 58) 106.48 -0.000276 -0.03 106.46
150. A(C 12,C 13,H 58) 109.82 0.000442 -0.02 109.80
151. A(C 13,C 14,C 15) 118.18 -0.000469 0.06 118.23
152. A(C 15,C 14,C 38) 119.89 0.000887 -0.00 119.89
153. A(C 13,C 14,C 38) 121.85 -0.000396 -0.05 121.80
154. A(C 14,C 15,C 16) 120.56 -0.001324 0.01 120.57
155. A(C 16,C 15,H 60) 120.14 0.000788 -0.00 120.13
156. A(C 14,C 15,H 60) 119.30 0.000533 -0.01 119.29
157. A(C 15,C 16,H 61) 120.09 0.000907 -0.00 120.09
158. A(C 17,C 16,H 61) 119.21 0.000100 0.02 119.23
159. A(C 15,C 16,C 17) 120.67 -0.001016 -0.02 120.65
160. A(C 18,C 17,C 39) 122.89 0.001582 -0.20 122.69
161. A(C 16,C 17,C 39) 119.56 0.000678 -0.00 119.56
162. A(C 16,C 17,C 18) 117.53 -0.002259 0.19 117.72
163. A(C 19,C 18,H 62) 110.33 0.000726 0.06 110.39
164. A(C 19,C 18,H 63) 108.94 -0.000155 -0.01 108.93
165. A(H 62,C 18,H 63) 106.34 -0.000203 0.05 106.39
166. A(C 17,C 18,H 63) 107.87 -0.000139 0.14 108.01
167. A(C 17,C 18,H 62) 107.82 -0.000162 0.09 107.91
168. A(C 17,C 18,C 19) 115.16 -0.000096 -0.29 114.87
169. A(C 20,C 19,H 65) 108.59 0.000389 0.19 108.78
170. A(C 20,C 19,H 64) 107.12 -0.000312 0.01 107.13
171. A(C 18,C 19,C 20) 115.29 -0.000424 -0.25 115.05
172. A(C 18,C 19,H 64) 109.29 0.000192 -0.01 109.28
173. A(H 64,C 19,H 65) 106.22 -0.000437 0.05 106.27
174. A(C 18,C 19,H 65) 109.92 0.000559 0.02 109.94
175. A(C 19,C 20,C 21) 117.36 -0.004335 0.19 117.55
176. A(C 21,C 20,C 40) 119.78 0.001736 -0.00 119.78
177. A(C 19,C 20,C 40) 122.80 0.002592 -0.21 122.60
178. A(C 20,C 21,C 22) 122.08 -0.000097 -0.05 122.03
179. A(C 22,C 21,H 66) 118.21 0.000257 0.02 118.23
180. A(C 20,C 21,H 66) 119.71 -0.000163 0.03 119.74
181. A(C 21,C 22,C 23) 120.11 -0.004404 0.03 120.14
182. A(C 23,C 22,C 42) 120.82 0.003862 -0.04 120.78
183. A(C 21,C 22,C 42) 119.00 0.000509 0.02 119.02
184. A(C 22,C 23,C 24) 120.60 -0.001150 0.00 120.60
185. A(C 24,C 23,H 67) 119.84 0.000747 0.02 119.86
186. A(C 22,C 23,H 67) 119.44 0.000322 0.02 119.47
187. A(C 23,C 24,C 29) 119.58 -0.000090 -0.01 119.58
188. A(C 23,C 24,C 25) 120.77 -0.001232 0.01 120.79
189. A(C 25,C 24,C 29) 119.49 0.001231 -0.00 119.48
190. A(C 24,C 25,C 26) 120.42 -0.001007 0.01 120.43
191. A(C 26,C 25,H 68) 120.97 0.000397 -0.00 120.96
192. A(C 24,C 25,H 68) 118.54 0.000560 -0.00 118.54
193. A(C 25,C 26,C 27) 120.48 -0.000379 0.01 120.49
194. A(C 27,C 26,H 69) 119.24 0.001135 -0.01 119.24
195. A(C 25,C 26,H 69) 120.27 -0.000761 -0.00 120.27
196. A(C 26,C 27,C 28) 119.54 -0.000643 0.01 119.55
197. A(C 0,C 27,C 28) 118.83 -0.003627 0.05 118.88
198. A(C 0,C 27,C 26) 121.63 0.004256 -0.07 121.56
199. A(C 29,C 28,C 33) 121.47 -0.003311 -0.09 121.38
200. A(C 27,C 28,C 33) 117.64 0.001893 0.13 117.77
201. A(C 27,C 28,C 29) 120.69 0.001186 -0.00 120.69
202. A(C 28,C 29,C 30) 120.87 -0.001816 0.00 120.87
203. A(C 24,C 29,C 30) 120.28 0.002350 0.00 120.28
204. A(C 24,C 29,C 28) 118.32 -0.000846 -0.00 118.31
205. A(C 31,C 30,C 42) 119.72 -0.001935 -0.01 119.71
206. A(C 29,C 30,C 42) 118.59 -0.002686 0.00 118.59
207. A(C 29,C 30,C 31) 120.98 0.004537 0.01 120.99
208. A(C 32,C 31,C 34) 121.42 0.004644 -0.10 121.32
209. A(C 30,C 31,C 34) 118.00 0.000753 0.02 118.02
210. A(C 30,C 31,C 32) 119.75 -0.005674 0.00 119.75
211. A(C 31,C 32,C 33) 122.89 0.006462 -0.06 122.84
212. A(C 5,C 32,C 33) 118.99 0.004077 0.23 119.21
213. A(C 5,C 32,C 31) 112.36 -0.013826 -0.08 112.28
214. A(C 28,C 33,C 32) 112.87 -0.000140 0.00 112.88
215. A(C 2,C 33,C 32) 108.06 -0.003467 -0.25 107.82
216. A(C 2,C 33,C 28) 106.50 -0.001752 0.10 106.61
217. A(C 32,C 33,H 70) 108.82 -0.000957 -0.08 108.74
218. A(C 28,C 33,H 70) 107.84 0.001886 -0.08 107.75
219. A(C 2,C 33,H 70) 112.81 0.004569 0.31 113.12
220. A(C 35,C 34,C 36) 117.15 -0.003869 0.00 117.15
221. A(C 31,C 34,C 36) 121.30 -0.002875 -0.08 121.22
222. A(C 31,C 34,C 35) 121.55 0.006765 0.04 121.59
223. A(C 10,C 35,C 34) 122.91 0.008146 -0.08 122.83
224. A(C 6,C 35,C 34) 111.04 -0.020689 0.06 111.10
225. A(C 6,C 35,C 10) 123.98 0.011721 0.13 124.11
226. A(C 37,C 36,C 41) 120.31 -0.002160 -0.01 120.30
227. A(C 34,C 36,C 41) 119.41 -0.001156 0.03 119.44
228. A(C 34,C 36,C 37) 120.05 0.003081 -0.05 119.99
229. A(C 36,C 37,C 38) 118.72 -0.000811 0.02 118.74
230. A(C 11,C 37,C 38) 121.16 0.001918 -0.02 121.14
231. A(C 11,C 37,C 36) 120.08 -0.001149 -0.03 120.05
232. A(C 37,C 38,C 39) 120.20 0.000197 -0.02 120.18
233. A(C 14,C 38,C 39) 119.34 0.000556 -0.02 119.32
234. A(C 14,C 38,C 37) 120.43 -0.000775 0.03 120.46
235. A(C 38,C 39,C 40) 120.09 0.000912 -0.00 120.08
236. A(C 17,C 39,C 40) 120.06 -0.001135 -0.01 120.05
237. A(C 17,C 39,C 38) 119.80 0.000207 0.01 119.81
238. A(C 39,C 40,C 41) 119.95 0.001985 -0.00 119.95
239. A(C 20,C 40,C 41) 119.87 0.000302 0.04 119.91
240. A(C 20,C 40,C 39) 120.10 -0.002295 -0.04 120.06
241. A(C 40,C 41,C 42) 120.54 -0.002516 -0.02 120.52
242. A(C 36,C 41,C 42) 118.89 0.002568 0.01 118.89
243. A(C 36,C 41,C 40) 120.45 -0.000121 0.00 120.46
244. A(C 30,C 42,C 41) 121.98 0.002454 -0.02 121.95
245. A(C 22,C 42,C 41) 118.48 -0.000033 -0.02 118.46
246. A(C 22,C 42,C 30) 119.51 -0.002440 0.04 119.56
247. D(C 2,C 1,C 0,C 27) -0.76 0.000579 -0.20 -0.96
248. D(H 44,C 1,C 0,C 27) 178.33 0.002157 -0.21 178.11
249. D(H 44,C 1,C 0,H 43) -4.76 -0.000310 -0.11 -4.87
250. D(C 2,C 1,C 0,H 43) 176.15 -0.001887 -0.10 176.06
251. D(C 3,C 2,C 1,H 44) -8.76 0.003455 0.17 -8.59
252. D(C 33,C 2,C 1,C 0) 40.65 0.003519 -0.14 40.52
253. D(C 33,C 2,C 1,H 44) -138.47 0.002000 -0.12 -138.59
254. D(H 45,C 2,C 1,H 44) 111.45 0.001668 0.04 111.49
255. D(H 45,C 2,C 1,C 0) -69.43 0.003187 0.03 -69.40
256. D(C 3,C 2,C 1,C 0) 170.36 0.004974 0.16 170.52
257. D(H 46,C 3,C 2,C 33) 167.08 -0.003408 -0.82 166.27
258. D(C 4,C 3,C 2,C 33) -68.87 -0.005534 -0.76 -69.62
259. D(C 4,C 3,C 2,C 1) 163.85 -0.006002 -1.16 162.69
260. D(H 47,C 3,C 2,C 33) 48.24 -0.003522 -0.87 47.36
261. D(H 46,C 3,C 2,C 1) 39.80 -0.003876 -1.22 38.58
262. D(H 47,C 3,C 2,H 45) 159.24 -0.004983 -1.19 158.05
263. D(C 4,C 3,C 2,H 45) 42.14 -0.006995 -1.08 41.06
264. D(H 47,C 3,C 2,C 1) -79.04 -0.003990 -1.28 -80.32
265. D(H 46,C 3,C 2,H 45) -81.91 -0.004869 -1.14 -83.05
266. D(H 48,C 4,C 3,C 2) -72.71 -0.004184 -0.38 -73.09
267. D(C 5,C 4,C 3,C 2) 56.91 0.005497 -0.19 56.72
268. D(H 48,C 4,C 3,H 47) 166.83 -0.005181 -0.38 166.45
269. D(H 49,C 4,C 3,C 2) 163.03 -0.008054 -0.26 162.77
270. D(H 49,C 4,C 3,H 46) -76.62 -0.008492 -0.34 -76.95
271. D(H 49,C 4,C 3,H 47) 42.57 -0.009051 -0.26 42.30
272. D(C 5,C 4,C 3,H 46) 177.26 0.005060 -0.26 177.00
273. D(C 5,C 4,C 3,H 47) -63.55 0.004500 -0.19 -63.74
274. D(H 48,C 4,C 3,H 46) 47.65 -0.004622 -0.45 47.19
275. D(C 6,C 5,C 4,H 48) -81.23 -0.000955 -0.69 -81.92
276. D(C 6,C 5,C 4,H 49) 38.59 0.001019 -0.87 37.72
277. D(C 6,C 5,C 4,C 3) 152.11 -0.003047 -0.79 151.32
278. D(C 32,C 5,C 4,H 48) 85.54 -0.002720 1.47 87.01
279. D(C 32,C 5,C 4,H 49) -154.63 -0.000746 1.29 -153.35
280. D(C 32,C 5,C 4,C 3) -41.11 -0.004812 1.36 -39.75
281. D(C 35,C 6,C 5,C 4) 114.77 -0.021396 2.54 117.31
282. D(C 35,C 6,C 5,C 32) -53.40 -0.019500 0.52 -52.88
283. D(C 7,C 6,C 5,C 4) -62.91 -0.020049 4.05 -58.86
284. D(C 7,C 6,C 5,C 32) 128.91 -0.018154 2.03 130.94
285. D(H 51,C 7,C 6,C 35) 65.86 -0.002472 2.20 68.07
286. D(H 50,C 7,C 6,C 5) 7.50 0.001389 0.39 7.89
287. D(C 8,C 7,C 6,C 35) -54.30 -0.002987 1.76 -52.55
288. D(C 8,C 7,C 6,C 5) 123.45 -0.004067 0.33 123.78
289. D(H 51,C 7,C 6,C 5) -116.38 -0.003552 0.77 -115.61
290. D(H 50,C 7,C 6,C 35) -170.25 0.002469 1.82 -168.43
291. D(H 53,C 8,C 7,H 51) -178.77 -0.003304 -0.75 -179.52
292. D(H 53,C 8,C 7,H 50) 60.74 -0.003931 -0.43 60.31
293. D(H 52,C 8,C 7,H 51) 63.76 -0.001807 -0.86 62.90
294. D(H 52,C 8,C 7,C 6) -172.65 0.004548 -0.44 -173.10
295. D(H 52,C 8,C 7,H 50) -56.73 -0.002434 -0.54 -57.27
296. D(C 9,C 8,C 7,H 51) -57.78 -0.001483 -0.60 -58.38
297. D(H 53,C 8,C 7,C 6) -55.18 0.003051 -0.33 -55.51
298. D(C 9,C 8,C 7,H 50) -178.27 -0.002111 -0.28 -178.55
299. D(C 9,C 8,C 7,C 6) 65.81 0.004872 -0.18 65.63
300. D(H 55,C 9,C 8,H 53) -45.54 -0.001524 -1.55 -47.09
301. D(H 55,C 9,C 8,C 7) -165.37 -0.004356 -1.62 -166.99
302. D(H 55,C 9,C 8,H 52) 71.65 -0.001704 -1.44 70.21
303. D(H 54,C 9,C 8,H 52) -44.27 -0.001655 -1.53 -45.80
304. D(H 54,C 9,C 8,H 53) -161.47 -0.001475 -1.63 -163.10
305. D(C 10,C 9,C 8,H 53) 80.95 0.000390 -1.38 79.57
306. D(H 54,C 9,C 8,C 7) 78.70 -0.004307 -1.70 77.00
307. D(C 10,C 9,C 8,H 52) -161.85 0.000210 -1.28 -163.13
308. D(C 10,C 9,C 8,C 7) -38.88 -0.002442 -1.45 -40.33
309. D(C 11,C 10,C 9,C 8) 177.28 -0.004449 1.57 178.85
310. D(C 11,C 10,C 9,H 54) 59.39 0.000017 1.89 61.28
311. D(C 35,C 10,C 9,H 55) 119.80 -0.003997 1.90 121.70
312. D(C 35,C 10,C 9,C 8) -5.00 -0.006575 1.65 -3.35
313. D(C 11,C 10,C 9,H 55) -57.92 -0.001870 1.82 -56.10
314. D(C 35,C 10,C 9,H 54) -122.89 -0.002109 1.97 -120.92
315. D(C 37,C 11,C 10,C 35) -11.94 -0.001749 -0.60 -12.54
316. D(C 37,C 11,C 10,C 9) 165.73 -0.004067 -0.52 165.21
317. D(C 12,C 11,C 10,C 35) -172.42 0.002151 -0.08 -172.51
318. D(C 12,C 11,C 10,C 9) 5.25 -0.000167 -0.01 5.24
319. D(H 57,C 12,C 11,C 37) 143.37 0.000217 -0.34 143.04
320. D(H 57,C 12,C 11,C 10) -56.49 -0.004513 -0.86 -57.35
321. D(H 56,C 12,C 11,C 37) -100.59 0.001563 -0.36 -100.95
322. D(H 56,C 12,C 11,C 10) 59.54 -0.003167 -0.88 58.66
323. D(C 13,C 12,C 11,C 37) 20.82 0.000776 -0.31 20.51
324. D(C 13,C 12,C 11,C 10) -179.05 -0.003954 -0.83 -179.88
325. D(H 59,C 13,C 12,H 56) -30.38 -0.000675 0.27 -30.11
326. D(H 58,C 13,C 12,H 57) -30.15 -0.000760 0.27 -29.88
327. D(H 58,C 13,C 12,H 56) -146.60 -0.000767 0.28 -146.32
328. D(H 58,C 13,C 12,C 11) 93.61 0.000133 0.24 93.85
329. D(H 59,C 13,C 12,C 11) -150.17 0.000225 0.23 -149.94
330. D(C 14,C 13,C 12,H 57) -150.24 -0.000331 0.31 -149.93
331. D(C 14,C 13,C 12,H 56) 93.31 -0.000338 0.32 93.63
332. D(H 59,C 13,C 12,H 57) 86.08 -0.000669 0.26 86.33
333. D(C 14,C 13,C 12,C 11) -26.49 0.000562 0.28 -26.21
334. D(C 38,C 14,C 13,H 58) -102.76 -0.001722 -0.16 -102.92
335. D(C 38,C 14,C 13,H 59) 142.26 -0.001685 -0.18 142.08
336. D(C 15,C 14,C 13,H 58) 74.00 -0.001230 -0.09 73.91
337. D(C 15,C 14,C 13,H 59) -40.98 -0.001193 -0.10 -41.09
338. D(C 38,C 14,C 13,C 12) 19.16 -0.001734 -0.20 18.95
339. D(C 15,C 14,C 13,C 12) -164.09 -0.001242 -0.13 -164.21
340. D(H 60,C 15,C 14,C 38) 179.72 0.000156 -0.03 179.69
341. D(H 60,C 15,C 14,C 13) 2.90 -0.000283 -0.10 2.80
342. D(C 16,C 15,C 14,C 38) -1.23 -0.000002 -0.16 -1.39
343. D(C 16,C 15,C 14,C 13) -178.06 -0.000441 -0.23 -178.28
344. D(H 61,C 16,C 15,C 14) -178.86 -0.000212 0.11 -178.75
345. D(C 17,C 16,C 15,H 60) -177.74 -0.000094 0.01 -177.72
346. D(C 17,C 16,C 15,C 14) 3.23 0.000068 0.14 3.37
347. D(H 61,C 16,C 15,H 60) 0.17 -0.000374 -0.01 0.16
348. D(C 39,C 17,C 16,H 61) -179.08 0.000084 0.09 -178.99
349. D(C 39,C 17,C 16,C 15) -1.15 -0.000176 0.06 -1.08
350. D(C 18,C 17,C 16,H 61) 2.60 0.000021 0.26 2.86
351. D(C 18,C 17,C 16,C 15) -179.47 -0.000240 0.24 -179.23
352. D(H 63,C 18,C 17,C 39) 141.72 -0.000556 2.03 143.75
353. D(H 62,C 18,C 17,C 39) -103.81 -0.000943 2.19 -101.62
354. D(H 62,C 18,C 17,C 16) 74.46 -0.000896 2.00 76.46
355. D(H 63,C 18,C 17,C 16) -40.01 -0.000510 1.84 -38.17
356. D(C 19,C 18,C 17,C 39) 19.84 -0.000187 2.13 21.97
357. D(C 19,C 18,C 17,C 16) -161.90 -0.000140 1.95 -159.95
358. D(H 65,C 19,C 18,H 63) 93.64 0.000573 -3.07 90.57
359. D(H 65,C 19,C 18,C 17) -145.05 0.000209 -3.10 -148.16
360. D(H 64,C 19,C 18,H 63) -22.56 0.000672 -3.14 -25.70
361. D(H 64,C 19,C 18,H 62) -138.95 0.000597 -3.22 -142.17
362. D(H 64,C 19,C 18,C 17) 98.74 0.000308 -3.17 95.57
363. D(C 20,C 19,C 18,H 63) -143.25 0.001225 -2.98 -146.23
364. D(H 65,C 19,C 18,H 62) -22.74 0.000498 -3.15 -25.89
365. D(C 20,C 19,C 18,H 62) 100.37 0.001149 -3.06 97.31
366. D(C 20,C 19,C 18,C 17) -21.94 0.000861 -3.01 -24.96
367. D(C 40,C 20,C 19,H 65) 137.81 0.000330 2.50 140.31
368. D(C 40,C 20,C 19,H 64) -107.87 -0.000147 2.66 -105.21
369. D(C 40,C 20,C 19,C 18) 13.99 -0.000412 2.50 16.49
370. D(C 21,C 20,C 19,H 65) -44.91 0.000180 2.12 -42.79
371. D(C 21,C 20,C 19,H 64) 69.42 -0.000297 2.28 71.69
372. D(C 21,C 20,C 19,C 18) -168.72 -0.000562 2.12 -166.60
373. D(C 22,C 21,C 20,C 19) 179.55 -0.000803 0.52 180.07
374. D(H 66,C 21,C 20,C 40) 177.67 -0.000676 0.02 177.69
375. D(H 66,C 21,C 20,C 19) 0.30 -0.000562 0.38 0.69
376. D(C 22,C 21,C 20,C 40) -3.08 -0.000917 0.15 -2.93
377. D(C 42,C 22,C 21,H 66) -175.86 0.000541 0.34 -175.52
378. D(C 42,C 22,C 21,C 20) 4.88 0.000782 0.20 5.09
379. D(C 23,C 22,C 21,H 66) 7.15 0.001128 0.24 7.38
380. D(C 23,C 22,C 21,C 20) -172.11 0.001369 0.10 -172.01
381. D(H 67,C 23,C 22,C 42) 179.61 0.000407 0.42 180.04
382. D(H 67,C 23,C 22,C 21) -3.45 -0.000299 0.53 -2.92
383. D(C 24,C 23,C 22,C 42) -4.43 -0.000880 0.05 -4.37
384. D(C 24,C 23,C 22,C 21) 172.51 -0.001586 0.16 172.67
385. D(C 29,C 24,C 23,H 67) -176.62 -0.000159 -0.25 -176.87
386. D(C 29,C 24,C 23,C 22) 7.44 0.001151 0.11 7.55
387. D(C 25,C 24,C 23,H 67) 8.05 0.001077 -0.32 7.72
388. D(C 25,C 24,C 23,C 22) -167.90 0.002386 0.03 -167.86
389. D(H 68,C 25,C 24,C 29) 174.84 -0.000793 0.06 174.90
390. D(H 68,C 25,C 24,C 23) -9.82 -0.002088 0.14 -9.69
391. D(C 26,C 25,C 24,C 29) -8.00 -0.001933 0.14 -7.87
392. D(C 26,C 25,C 24,C 23) 167.33 -0.003228 0.22 167.55
393. D(H 69,C 26,C 25,H 68) 4.03 0.000679 0.06 4.09
394. D(H 69,C 26,C 25,C 24) -173.05 0.001843 -0.02 -173.07
395. D(C 27,C 26,C 25,H 68) -176.58 0.000032 0.12 -176.46
396. D(C 27,C 26,C 25,C 24) 6.33 0.001196 0.04 6.37
397. D(C 28,C 27,C 26,H 69) -177.88 -0.000105 -0.14 -178.01
398. D(C 28,C 27,C 26,C 25) 2.73 0.000547 -0.19 2.54
399. D(C 0,C 27,C 26,H 69) 3.02 0.000896 -0.43 2.59
400. D(C 0,C 27,C 26,C 25) -176.37 0.001548 -0.49 -176.86
401. D(C 28,C 27,C 0,H 43) 164.78 0.000509 0.17 164.95
402. D(C 28,C 27,C 0,C 1) -18.19 -0.001876 0.27 -17.92
403. D(C 26,C 27,C 0,H 43) -16.11 -0.000459 0.46 -15.65
404. D(C 26,C 27,C 0,C 1) 160.92 -0.002844 0.57 161.48
405. D(C 33,C 28,C 27,C 26) 174.90 0.000797 -0.21 174.69
406. D(C 33,C 28,C 27,C 0) -5.97 -0.000105 0.08 -5.89
407. D(C 29,C 28,C 27,C 26) -10.22 -0.002271 0.17 -10.05
408. D(C 29,C 28,C 27,C 0) 168.90 -0.003173 0.46 169.36
409. D(C 30,C 29,C 28,C 33) 11.42 0.000944 0.35 11.77
410. D(C 30,C 29,C 28,C 27) -163.25 0.003849 -0.05 -163.30
411. D(C 24,C 29,C 28,C 33) -176.93 -0.001284 0.42 -176.51
412. D(C 24,C 29,C 28,C 27) 8.40 0.001622 0.01 8.41
413. D(C 30,C 29,C 24,C 25) 172.32 -0.002104 -0.09 172.24
414. D(C 30,C 29,C 24,C 23) -3.07 -0.000769 -0.18 -3.25
415. D(C 28,C 29,C 24,C 25) 0.62 0.000469 -0.15 0.48
416. D(C 28,C 29,C 24,C 23) -174.77 0.001803 -0.24 -175.01
417. D(C 42,C 30,C 29,C 28) 167.24 -0.002722 0.15 167.38
418. D(C 42,C 30,C 29,C 24) -4.25 -0.000176 0.09 -4.16
419. D(C 31,C 30,C 29,C 28) -3.09 -0.001954 0.25 -2.83
420. D(C 31,C 30,C 29,C 24) -174.57 0.000591 0.19 -174.38
421. D(C 34,C 31,C 30,C 42) -3.73 -0.000789 -0.16 -3.89
422. D(C 34,C 31,C 30,C 29) 166.49 -0.001627 -0.25 166.24
423. D(C 32,C 31,C 30,C 42) -173.42 0.000403 0.07 -173.35
424. D(C 32,C 31,C 30,C 29) -3.21 -0.000436 -0.01 -3.22
425. D(C 33,C 32,C 31,C 34) -168.22 0.004970 -0.61 -168.83
426. D(C 33,C 32,C 31,C 30) 1.11 0.003277 -0.85 0.27
427. D(C 5,C 32,C 31,C 34) -15.34 -0.001687 -0.22 -15.56
428. D(C 5,C 32,C 31,C 30) 154.00 -0.003380 -0.46 153.54
429. D(C 33,C 32,C 5,C 6) -165.52 0.000033 0.33 -165.19
430. D(C 33,C 32,C 5,C 4) 27.47 0.003409 -1.85 25.62
431. D(C 31,C 32,C 5,C 6) 40.43 0.005425 0.08 40.50
432. D(C 31,C 32,C 5,C 4) -126.58 0.008800 -2.10 -128.69
433. D(H 70,C 33,C 32,C 5) 95.45 0.006338 1.20 96.65
434. D(C 28,C 33,C 32,C 31) 6.32 -0.003551 1.34 7.65
435. D(C 28,C 33,C 32,C 5) -144.87 0.007969 1.03 -143.84
436. D(C 2,C 33,C 32,C 5) -27.37 0.003487 1.02 -26.35
437. D(H 70,C 33,C 28,C 29) 107.74 0.001631 -1.22 106.52
438. D(H 70,C 33,C 28,C 27) -77.43 -0.001215 -0.83 -78.26
439. D(C 32,C 33,C 28,C 29) -12.50 0.001638 -1.07 -13.57
440. D(C 32,C 33,C 28,C 27) 162.33 -0.001208 -0.67 161.66
441. D(C 2,C 33,C 28,C 29) -130.92 0.007081 -0.85 -131.77
442. D(C 2,C 33,C 28,C 27) 43.91 0.004236 -0.45 43.46
443. D(H 70,C 33,C 2,H 45) 174.27 0.000204 0.54 174.81
444. D(H 70,C 33,C 2,C 3) -71.49 -0.004323 0.28 -71.21
445. D(H 70,C 33,C 2,C 1) 58.84 -0.000424 0.60 59.44
446. D(C 32,C 33,C 2,H 45) -65.37 -0.000494 0.47 -64.91
447. D(C 32,C 33,C 2,C 3) 48.86 -0.005021 0.21 49.07
448. D(C 2,C 33,C 32,C 31) 123.82 -0.008033 1.32 125.15
449. D(C 32,C 33,C 2,C 1) 179.19 -0.001122 0.53 179.73
450. D(C 28,C 33,C 2,H 45) 56.16 -0.003548 0.40 56.57
451. D(C 28,C 33,C 2,C 3) 170.40 -0.008075 0.15 170.55
452. D(H 70,C 33,C 32,C 31) -113.36 -0.005182 1.50 -111.86
453. D(C 28,C 33,C 2,C 1) -59.27 -0.004176 0.47 -58.80
454. D(C 36,C 34,C 31,C 32) 178.66 -0.001022 0.07 178.74
455. D(C 36,C 34,C 31,C 30) 9.15 0.001316 0.30 9.45
456. D(C 35,C 34,C 31,C 32) -2.14 0.000774 0.18 -1.95
457. D(C 35,C 34,C 31,C 30) -171.66 0.003111 0.41 -171.24
458. D(C 10,C 35,C 34,C 31) -170.08 0.000323 0.05 -170.04
459. D(C 6,C 35,C 34,C 36) 173.37 0.000440 0.44 173.81
460. D(C 6,C 35,C 34,C 31) -5.85 -0.001288 0.34 -5.51
461. D(C 34,C 35,C 10,C 11) -1.26 -0.001845 0.25 -1.01
462. D(C 34,C 35,C 10,C 9) -179.14 -0.000256 0.18 -178.96
463. D(C 6,C 35,C 10,C 11) -163.45 0.005083 -0.08 -163.53
464. D(C 6,C 35,C 10,C 9) 18.67 0.006672 -0.15 18.52
465. D(C 34,C 35,C 6,C 7) -149.54 0.004801 -2.03 -151.57
466. D(C 34,C 35,C 6,C 5) 32.63 0.006273 -0.69 31.94
467. D(C 10,C 35,C 6,C 7) 14.49 0.002416 -1.79 12.70
468. D(C 10,C 35,C 34,C 36) 9.15 0.002051 0.14 9.29
469. D(C 10,C 35,C 6,C 5) -163.34 0.003889 -0.45 -163.79
470. D(C 41,C 36,C 34,C 35) 170.55 -0.002633 -0.39 170.16
471. D(C 41,C 36,C 34,C 31) -10.22 -0.000831 -0.29 -10.51
472. D(C 37,C 36,C 34,C 35) -3.91 0.000258 -0.17 -4.08
473. D(C 37,C 36,C 34,C 31) 175.32 0.002061 -0.08 175.25
474. D(C 38,C 37,C 36,C 34) 173.38 -0.002702 -0.31 173.06
475. D(C 11,C 37,C 36,C 41) 176.57 -0.000926 -0.01 176.56
476. D(C 11,C 37,C 36,C 34) -9.03 -0.003784 -0.22 -9.25
477. D(C 38,C 37,C 11,C 12) -5.61 -0.001170 0.19 -5.43
478. D(C 38,C 37,C 11,C 10) -165.36 0.001932 0.73 -164.64
479. D(C 36,C 37,C 11,C 12) 176.85 0.000009 0.08 176.93
480. D(C 38,C 37,C 36,C 41) -1.03 0.000156 -0.10 -1.13
481. D(C 36,C 37,C 11,C 10) 17.10 0.003110 0.62 17.73
482. D(C 39,C 38,C 37,C 36) -3.81 -0.000109 0.05 -3.76
483. D(C 39,C 38,C 37,C 11) 178.63 0.001063 -0.05 178.58
484. D(C 14,C 38,C 37,C 36) 174.12 -0.000806 0.03 174.16
485. D(C 14,C 38,C 37,C 11) -3.44 0.000366 -0.06 -3.50
486. D(C 39,C 38,C 14,C 15) -2.75 -0.000180 -0.02 -2.77
487. D(C 39,C 38,C 14,C 13) 173.95 0.000276 0.06 174.02
488. D(C 37,C 38,C 14,C 15) 179.30 0.000518 -0.00 179.30
489. D(C 37,C 38,C 14,C 13) -3.99 0.000974 0.08 -3.92
490. D(C 40,C 39,C 38,C 14) -172.51 0.000570 0.14 -172.37
491. D(C 17,C 39,C 38,C 37) -177.26 -0.000578 0.20 -177.06
492. D(C 17,C 39,C 38,C 14) 4.78 0.000140 0.22 5.00
493. D(C 40,C 39,C 17,C 18) -7.32 -0.000373 -0.36 -7.68
494. D(C 40,C 39,C 17,C 16) 174.45 -0.000373 -0.17 174.28
495. D(C 38,C 39,C 17,C 18) 175.38 0.000001 -0.43 174.95
496. D(C 40,C 39,C 38,C 37) 5.44 -0.000147 0.13 5.57
497. D(C 38,C 39,C 17,C 16) -2.85 0.000001 -0.24 -3.09
498. D(C 41,C 40,C 20,C 21) -1.63 -0.000056 -0.44 -2.07
499. D(C 41,C 40,C 20,C 19) 175.59 -0.000367 -0.83 174.75
500. D(C 39,C 40,C 20,C 21) -178.52 0.000051 -0.35 -178.87
501. D(C 39,C 40,C 20,C 19) -1.30 -0.000259 -0.75 -2.04
502. D(C 41,C 40,C 39,C 38) -2.20 0.000328 -0.27 -2.47
503. D(C 41,C 40,C 39,C 17) -179.49 0.000722 -0.33 -179.83
504. D(C 20,C 40,C 39,C 38) 174.68 0.000167 -0.35 174.33
505. D(C 20,C 40,C 39,C 17) -2.61 0.000562 -0.42 -3.03
506. D(C 42,C 41,C 40,C 39) -178.66 0.000620 0.27 -178.39
507. D(C 42,C 41,C 40,C 20) 4.45 0.000861 0.36 4.81
508. D(C 36,C 41,C 40,C 39) -2.66 -0.000447 0.22 -2.45
509. D(C 36,C 41,C 40,C 20) -179.55 -0.000205 0.31 -179.25
510. D(C 42,C 41,C 36,C 37) -179.67 -0.001291 -0.09 -179.76
511. D(C 42,C 41,C 36,C 34) 5.89 0.001312 0.12 6.01
512. D(C 40,C 41,C 36,C 37) 4.27 -0.000042 -0.04 4.23
513. D(C 40,C 41,C 36,C 34) -170.17 0.002561 0.18 -169.99
514. D(C 30,C 42,C 41,C 36) -0.63 -0.000506 0.03 -0.60
515. D(C 22,C 42,C 41,C 40) -2.59 -0.000974 -0.01 -2.60
516. D(C 22,C 42,C 41,C 36) -178.65 0.000179 0.04 -178.61
517. D(C 41,C 42,C 30,C 31) -0.32 0.000785 -0.00 -0.32
518. D(C 41,C 42,C 30,C 29) -170.77 0.000898 0.09 -170.67
519. D(C 22,C 42,C 30,C 31) 177.68 0.000140 -0.02 177.66
520. D(C 22,C 42,C 30,C 29) 7.24 0.000254 0.08 7.31
521. D(C 41,C 42,C 22,C 23) 175.01 -0.000669 -0.16 174.84
522. D(C 41,C 42,C 22,C 21) -1.97 0.000179 -0.28 -2.24
523. D(C 30,C 42,C 22,C 23) -3.07 -0.000099 -0.15 -3.21
524. D(C 30,C 42,C 41,C 40) 175.43 -0.001659 -0.02 175.41
525. D(C 30,C 42,C 22,C 21) 179.96 0.000749 -0.26 179.70
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 38 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.921882 -2.252676 4.565375
C 5.849477 -1.571278 3.426229
C 7.111316 -1.045931 2.816067
C 6.965922 -0.479415 1.411834
C 8.186124 0.384051 1.105857
C 9.350273 -0.571318 1.312681
C 10.532215 -0.333738 0.549940
C 10.534310 -0.318742 -0.944064
C 11.116607 1.069709 -1.229799
C 12.578276 1.194668 -0.763255
C 12.835144 0.531613 0.555163
C 14.083306 0.472555 1.205122
C 15.219939 1.234049 0.571976
C 16.560043 1.147491 1.298527
C 16.469444 0.879664 2.769505
C 17.591418 1.114228 3.548494
C 17.573137 0.850844 4.902911
C 16.458232 0.283105 5.496718
C 16.502499 0.041061 6.977588
C 15.497702 -0.987175 7.489285
C 14.276239 -1.163367 6.632201
C 13.224131 -1.847288 7.166362
C 12.033161 -2.068917 6.445703
C 10.928255 -2.622160 7.078432
C 9.706065 -2.705473 6.422550
C 8.525862 -3.026162 7.130022
C 7.307236 -2.862039 6.547826
C 7.206795 -2.499226 5.192738
C 8.366502 -2.359155 4.430406
C 9.625292 -2.368616 5.038119
C 10.776953 -1.882201 4.346577
C 10.686712 -1.431763 3.004533
C 9.465816 -1.525197 2.319302
C 8.208882 -2.088867 2.952547
C 11.811524 -0.668991 2.456930
C 11.729767 -0.025987 1.191589
C 13.016132 -0.556093 3.152904
C 14.130674 0.108202 2.550512
C 15.317839 0.345071 3.351185
C 15.332809 -0.004416 4.717876
C 14.211652 -0.708667 5.298205
C 13.087146 -0.998559 4.515186
C 11.963949 -1.659846 5.081999
H 5.035200 -2.598303 5.077925
H 4.916224 -1.393725 2.914781
H 7.513159 -0.229407 3.446535
H 6.016836 0.057682 1.365257
H 6.950898 -1.269408 0.654226
H 8.192643 1.336208 1.635646
H 8.266300 0.551352 0.026970
H 9.509105 -0.370561 -1.312580
H 11.120807 -1.101850 -1.432274
H 11.076622 1.297840 -2.297176
H 10.495687 1.805746 -0.710517
H 13.200252 0.674918 -1.504933
H 12.876274 2.242548 -0.770543
H 14.900120 2.281098 0.526075
H 15.373434 0.894566 -0.453565
H 17.162436 0.335559 0.871458
H 17.114675 2.071874 1.122754
H 18.478904 1.523371 3.087450
H 18.445977 1.055711 5.506631
H 16.354416 1.002473 7.480912
H 17.512395 -0.290167 7.236016
H 15.985859 -1.965612 7.561108
H 15.181848 -0.727603 8.502703
H 13.289143 -2.227987 8.176118
H 11.004680 -2.924239 8.112436
H 8.612283 -3.359615 8.153880
H 6.403984 -3.000814 7.125675
H 7.961874 -3.044213 2.460574
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.190735 -4.256941 8.627308
1 C 6.0000 0 12.011 11.053910 -2.969285 6.474635
2 C 6.0000 0 12.011 13.438439 -1.976523 5.321595
3 C 6.0000 0 12.011 13.163685 -0.905962 2.667979
4 C 6.0000 0 12.011 15.469533 0.725752 2.089768
5 C 6.0000 0 12.011 17.669455 -1.079635 2.480607
6 C 6.0000 0 12.011 19.903002 -0.630674 1.039237
7 C 6.0000 0 12.011 19.906962 -0.602335 -1.784023
8 C 6.0000 0 12.011 21.007344 2.021456 -2.323983
9 C 6.0000 0 12.011 23.769497 2.257595 -1.442342
10 C 6.0000 0 12.011 24.254906 1.004602 1.049105
11 C 6.0000 0 12.011 26.613592 0.893000 2.277351
12 C 6.0000 0 12.011 28.761517 2.332014 1.080878
13 C 6.0000 0 12.011 31.293946 2.168443 2.453861
14 C 6.0000 0 12.011 31.122739 1.662324 5.233606
15 C 6.0000 0 12.011 33.242963 2.105585 6.705682
16 C 6.0000 0 12.011 33.208417 1.607862 9.265159
17 C 6.0000 0 12.011 31.101551 0.534991 10.387292
18 C 6.0000 0 12.011 31.185203 0.077595 13.185731
19 C 6.0000 0 12.011 29.286412 -1.865491 14.152698
20 C 6.0000 0 12.011 26.978181 -2.198444 12.533043
21 C 6.0000 0 12.011 24.989985 -3.490868 13.542462
22 C 6.0000 0 12.011 22.739379 -3.909687 12.180614
23 C 6.0000 0 12.011 20.651409 -4.955165 13.376298
24 C 6.0000 0 12.011 18.341804 -5.112602 12.136860
25 C 6.0000 0 12.011 16.111543 -5.718617 13.473789
26 C 6.0000 0 12.011 13.808674 -5.408471 12.373598
27 C 6.0000 0 12.011 13.618868 -4.722853 9.812852
28 C 6.0000 0 12.011 15.810397 -4.458157 8.372254
29 C 6.0000 0 12.011 18.189167 -4.476036 9.520665
30 C 6.0000 0 12.011 20.365489 -3.556844 8.213841
31 C 6.0000 0 12.011 20.194958 -2.705640 5.677745
32 C 6.0000 0 12.011 17.887800 -2.882205 4.382845
33 C 6.0000 0 12.011 15.512539 -3.947387 5.579505
34 C 6.0000 0 12.011 22.320545 -1.264210 4.642924
35 C 6.0000 0 12.011 22.166046 -0.049109 2.251776
36 C 6.0000 0 12.011 24.596926 -1.050863 5.958126
37 C 6.0000 0 12.011 26.703104 0.204472 4.819769
38 C 6.0000 0 12.011 28.946521 0.652089 6.332821
39 C 6.0000 0 12.011 28.974810 -0.008345 8.915493
40 C 6.0000 0 12.011 26.856130 -1.339186 10.012156
41 C 6.0000 0 12.011 24.731122 -1.887004 8.532465
42 C 6.0000 0 12.011 22.608587 -3.136655 9.603586
43 H 1.0000 0 1.008 9.515148 -4.910081 9.595887
44 H 1.0000 0 1.008 9.290317 -2.633759 5.508138
45 H 1.0000 0 1.008 14.197812 -0.433516 6.513007
46 H 1.0000 0 1.008 11.370172 0.109002 2.579962
47 H 1.0000 0 1.008 13.135293 -2.398833 1.236309
48 H 1.0000 0 1.008 15.481852 2.525066 3.090924
49 H 1.0000 0 1.008 15.621043 1.041905 0.050967
50 H 1.0000 0 1.008 17.969604 -0.700258 -2.480417
51 H 1.0000 0 1.008 21.015279 -2.082194 -2.706605
52 H 1.0000 0 1.008 20.931782 2.452563 -4.341033
53 H 1.0000 0 1.008 19.833974 3.412365 -1.342683
54 H 1.0000 0 1.008 24.944862 1.275411 -2.843911
55 H 1.0000 0 1.008 24.332631 4.237802 -1.456115
56 H 1.0000 0 1.008 28.157146 4.310651 0.994138
57 H 1.0000 0 1.008 29.051580 1.690484 -0.857113
58 H 1.0000 0 1.008 32.432304 0.634115 1.646817
59 H 1.0000 0 1.008 32.342049 3.915274 2.121697
60 H 1.0000 0 1.008 34.920068 2.878754 5.834435
61 H 1.0000 0 1.008 34.857844 1.995005 10.406024
62 H 1.0000 0 1.008 30.905367 1.894400 14.136876
63 H 1.0000 0 1.008 33.093631 -0.548335 13.674089
64 H 1.0000 0 1.008 30.208896 -3.714468 14.288423
65 H 1.0000 0 1.008 28.689535 -1.374970 16.067780
66 H 1.0000 0 1.008 25.112840 -4.210285 15.450623
67 H 1.0000 0 1.008 20.795831 -5.526010 15.330282
68 H 1.0000 0 1.008 16.274855 -6.348752 15.408600
69 H 1.0000 0 1.008 12.101776 -5.670716 13.465574
70 H 1.0000 0 1.008 15.045761 -5.752729 4.649810
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:41.038
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.49309902209252
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.3976466 -0.108398E+03 0.806E-02 1.04 0.0 T
2 -108.3975961 0.504448E-04 0.563E-02 1.04 1.0 T
3 -108.3973583 0.237886E-03 0.637E-02 1.04 1.0 T
4 -108.3976717 -0.313407E-03 0.666E-03 1.04 1.8 T
5 -108.3976748 -0.316166E-05 0.227E-03 1.04 5.2 T
6 -108.3976752 -0.387853E-06 0.776E-04 1.04 15.3 T
7 -108.3976752 -0.689933E-08 0.473E-04 1.04 25.1 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6523007 -17.7500
... ... ... ...
94 2.0000 -0.3824502 -10.4070
95 2.0000 -0.3798835 -10.3372
96 2.0000 -0.3747473 -10.1974
97 2.0000 -0.3662435 -9.9660
98 2.0000 -0.3628199 -9.8728
99 2.0000 -0.3457490 -9.4083
100 2.0000 -0.3225900 -8.7781 (HOMO)
101 -0.2844864 -7.7413 (LUMO)
102 -0.2480540 -6.7499
103 -0.2434892 -6.6257
104 -0.2301633 -6.2631
105 -0.2277153 -6.1964
... ... ...
200 0.7556513 20.5623
-------------------------------------------------------------
HL-Gap 0.0381035 Eh 1.0368 eV
Fermi-level -0.3035382 Eh -8.2597 eV
SCC (total) 0 d, 0 h, 0 min, 0.162 sec
SCC setup ... 0 min, 0.001 sec ( 0.468%)
Dispersion ... 0 min, 0.002 sec ( 0.981%)
classical contributions ... 0 min, 0.000 sec ( 0.261%)
integral evaluation ... 0 min, 0.022 sec ( 13.625%)
iterations ... 0 min, 0.063 sec ( 38.928%)
molecular gradient ... 0 min, 0.073 sec ( 45.208%)
printout ... 0 min, 0.001 sec ( 0.518%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.478931994173 Eh ::
:: gradient norm 0.131265724260 Eh/a0 ::
:: HOMO-LUMO gap 1.036849998602 eV ::
::.................................................::
:: SCC energy -108.397675227730 Eh ::
:: -> isotropic ES 0.005892278500 Eh ::
:: -> anisotropic ES 0.012192246571 Eh ::
:: -> anisotropic XC 0.047818353629 Eh ::
:: -> dispersion -0.113614075962 Eh ::
:: repulsion energy 1.918654788589 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.478931994173 Eh |
| GRADIENT NORM 0.131265724260 Eh/α |
| HOMO-LUMO GAP 1.036849998602 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:41.230
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.192 sec
* cpu-time: 0 d, 0 h, 0 min, 0.191 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.163 sec
* cpu-time: 0 d, 0 h, 0 min, 0.162 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.478931994170
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.478931994 Eh
Current gradient norm .... 0.131265724 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 .... 0.012048952
Lowest eigenvalues of augmented Hessian:
-1.338487422 -0.027093401 0.003499908 0.008461133 0.008594727
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.406961423
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0417934929 RMS(Int)= 0.5468982835
Iter 1: RMS(Cart)= 0.0007712547 RMS(Int)= 0.0003158641
Iter 2: RMS(Cart)= 0.0000297728 RMS(Int)= 0.0000121179
Iter 3: RMS(Cart)= 0.0000014004 RMS(Int)= 0.0000006614
Iter 4: RMS(Cart)= 0.0000000622 RMS(Int)= 0.0000000315
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0040424962 0.0000050000 NO
RMS gradient 0.0042603985 0.0001000000 NO
MAX gradient 0.0296941853 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0704579851 0.0040000000 NO
........................................................
Max(Bonds) 0.0089 Max(Angles) 0.61
Max(Dihed) 4.04 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) 1.3294 -0.001718 0.0007 1.3300
2. B(C 2,C 1) 1.4968 0.000452 0.0001 1.4969
3. B(C 3,C 2) 1.5212 -0.002967 0.0003 1.5215
4. B(C 4,C 3) 1.5258 0.002071 0.0016 1.5274
5. B(C 5,C 4) 1.5201 0.000659 0.0027 1.5228
6. B(C 6,C 5) 1.4266 0.001908 -0.0089 1.4177
7. B(C 7,C 6) 1.4941 -0.007246 0.0058 1.4999
8. B(C 8,C 7) 1.5325 -0.002817 0.0001 1.5326
9. B(C 9,C 8) 1.5394 0.004105 -0.0012 1.5382
10. B(C 10,C 9) 1.4979 -0.004011 0.0004 1.4983
11. B(C 11,C 10) 1.4085 0.023837 -0.0032 1.4053
12. B(C 12,C 11) 1.5075 0.002663 -0.0005 1.5070
13. B(C 13,C 12) 1.5268 -0.000023 0.0001 1.5270
14. B(C 14,C 13) 1.4979 -0.001289 0.0001 1.4980
15. B(C 15,C 14) 1.3859 0.004719 -0.0008 1.3851
16. B(C 16,C 15) 1.3799 -0.006172 0.0012 1.3811
17. B(C 17,C 16) 1.3849 0.003485 -0.0010 1.3839
18. B(C 18,C 17) 1.5012 -0.000861 0.0001 1.5013
19. B(C 19,C 18) 1.5260 -0.000890 -0.0012 1.5248
20. B(C 20,C 19) 1.5025 -0.000615 -0.0006 1.5019
21. B(C 21,C 20) 1.3638 -0.000598 -0.0005 1.3633
22. B(C 22,C 21) 1.4096 -0.005864 0.0020 1.4115
23. B(C 23,C 22) 1.3883 0.000547 -0.0004 1.3878
24. B(C 24,C 23) 1.3896 -0.004851 0.0010 1.3906
25. B(C 25,C 24) 1.4129 -0.000684 0.0005 1.4134
26. B(C 26,C 25) 1.3605 -0.001208 0.0003 1.3608
27. B(C 27,C 26) 1.4064 -0.000540 0.0005 1.4069
28. B(C 27,C 0) 1.4510 -0.001637 0.0004 1.4513
29. B(C 28,C 27) 1.3949 0.001403 -0.0013 1.3935
30. B(C 29,C 28) 1.3978 -0.006497 0.0020 1.3999
31. B(C 29,C 24) 1.4271 0.000057 -0.0001 1.4270
32. B(C 30,C 29) 1.4287 0.003929 -0.0017 1.4269
33. B(C 31,C 30) 1.4185 -0.006684 0.0038 1.4223
34. B(C 32,C 31) 1.4032 -0.016885 -0.0003 1.4029
35. B(C 32,C 5) 1.3916 -0.007806 0.0027 1.3943
36. B(C 33,C 32) 1.5161 -0.001366 -0.0012 1.5149
37. B(C 33,C 28) 1.5106 -0.003141 -0.0004 1.5102
38. B(C 33,C 2) 1.5202 -0.005417 -0.0000 1.5202
39. B(C 34,C 31) 1.4652 0.029694 -0.0032 1.4620
40. B(C 35,C 34) 1.4217 -0.006437 0.0000 1.4217
41. B(C 35,C 10) 1.3921 -0.014472 0.0030 1.3951
42. B(C 35,C 6) 1.3930 -0.002368 0.0017 1.3947
43. B(C 36,C 34) 1.3958 -0.008768 0.0022 1.3980
44. B(C 37,C 36) 1.4305 0.012388 -0.0025 1.4280
45. B(C 37,C 11) 1.3947 -0.015511 0.0023 1.3969
46. B(C 38,C 37) 1.4514 0.009586 -0.0015 1.4499
47. B(C 38,C 14) 1.3965 -0.005459 0.0012 1.3977
48. B(C 39,C 38) 1.4107 -0.004289 0.0003 1.4111
49. B(C 39,C 17) 1.3985 -0.003683 0.0013 1.3998
50. B(C 40,C 39) 1.4456 0.008650 -0.0015 1.4441
51. B(C 40,C 20) 1.4108 -0.004605 0.0014 1.4123
52. B(C 41,C 40) 1.4006 0.000343 -0.0013 1.3993
53. B(C 41,C 36) 1.4341 0.005924 -0.0008 1.4333
54. B(C 42,C 41) 1.4213 0.002728 0.0006 1.4220
55. B(C 42,C 30) 1.4139 0.001717 -0.0016 1.4124
56. B(C 42,C 22) 1.4254 0.000599 0.0004 1.4258
57. B(H 43,C 0) 1.0809 -0.000058 0.0000 1.0809
58. B(H 44,C 1) 1.0789 -0.000372 0.0001 1.0790
59. B(H 45,C 2) 1.1071 0.000654 0.0001 1.1072
60. B(H 46,C 3) 1.0915 -0.001580 0.0002 1.0917
61. B(H 47,C 3) 1.0947 0.001108 -0.0003 1.0944
62. B(H 48,C 4) 1.0896 0.004847 -0.0012 1.0885
63. B(H 49,C 4) 1.0947 -0.000901 -0.0013 1.0934
64. B(H 50,C 7) 1.0907 -0.001286 0.0001 1.0907
65. B(H 51,C 7) 1.0934 0.004000 -0.0009 1.0926
66. B(H 52,C 8) 1.0922 -0.001694 0.0005 1.0927
67. B(H 53,C 8) 1.0941 0.001027 -0.0004 1.0936
68. B(H 54,C 9) 1.0987 -0.000220 0.0005 1.0991
69. B(H 55,C 9) 1.0895 -0.001152 0.0001 1.0896
70. B(H 56,C 12) 1.0958 -0.000133 -0.0000 1.0957
71. B(H 57,C 12) 1.0911 -0.001162 0.0004 1.0915
72. B(H 58,C 13) 1.0975 0.000330 -0.0001 1.0974
73. B(H 59,C 13) 1.0922 -0.000332 0.0001 1.0923
74. B(H 60,C 15) 1.0806 -0.000249 0.0001 1.0807
75. B(H 61,C 16) 1.0809 -0.000097 0.0000 1.0809
76. B(H 62,C 18) 1.0953 -0.000202 0.0002 1.0955
77. B(H 63,C 18) 1.0938 0.000104 -0.0001 1.0937
78. B(H 64,C 19) 1.0958 -0.000221 0.0004 1.0962
79. B(H 65,C 19) 1.0928 0.000156 -0.0002 1.0926
80. B(H 66,C 21) 1.0811 -0.000279 0.0000 1.0811
81. B(H 67,C 23) 1.0799 -0.000354 0.0001 1.0801
82. B(H 68,C 25) 1.0803 -0.000092 0.0000 1.0803
83. B(H 69,C 26) 1.0812 0.000022 -0.0000 1.0812
84. B(H 70,C 33) 1.1026 0.001376 -0.0004 1.1022
85. A(C 1,C 0,C 27) 120.39 -0.000216 -0.00 120.38
86. A(C 27,C 0,H 43) 117.84 0.000257 0.01 117.85
87. A(C 1,C 0,H 43) 121.71 -0.000143 0.02 121.73
88. A(C 0,C 1,C 2) 118.90 0.000846 0.01 118.91
89. A(C 0,C 1,H 44) 122.53 -0.000103 -0.03 122.49
90. A(C 2,C 1,H 44) 118.57 -0.000722 0.03 118.59
91. A(C 33,C 2,H 45) 101.12 0.000892 -0.16 100.96
92. A(C 3,C 2,C 33) 114.04 -0.000080 -0.07 113.97
93. A(C 1,C 2,H 45) 109.43 0.001049 -0.12 109.31
94. A(C 1,C 2,C 33) 109.35 -0.002605 0.29 109.63
95. A(C 1,C 2,C 3) 115.24 0.004547 0.08 115.32
96. A(C 3,C 2,H 45) 106.60 -0.004271 -0.09 106.51
97. A(C 2,C 3,C 4) 108.63 0.003598 -0.20 108.43
98. A(C 4,C 3,H 46) 114.10 -0.003135 0.15 114.25
99. A(C 2,C 3,H 47) 111.80 -0.001094 0.15 111.95
100. A(C 4,C 3,H 47) 106.30 0.000284 -0.06 106.24
101. A(C 2,C 3,H 46) 107.80 -0.000624 -0.05 107.75
102. A(H 46,C 3,H 47) 108.28 0.000895 0.03 108.31
103. A(C 3,C 4,H 48) 113.69 0.001496 -0.03 113.66
104. A(C 3,C 4,H 49) 110.04 0.002072 -0.10 109.94
105. A(C 5,C 4,H 48) 118.58 0.012980 -0.03 118.56
106. A(C 3,C 4,C 5) 103.27 -0.010690 0.15 103.42
107. A(H 48,C 4,H 49) 110.19 0.001051 -0.30 109.90
108. A(C 5,C 4,H 49) 100.02 -0.008469 0.21 100.23
109. A(C 4,C 5,C 6) 117.20 -0.009513 0.01 117.21
110. A(C 4,C 5,C 32) 126.36 0.002871 -0.16 126.20
111. A(C 6,C 5,C 32) 115.60 0.006315 0.32 115.92
112. A(C 7,C 6,C 35) 117.20 0.000017 -0.05 117.15
113. A(C 5,C 6,C 35) 120.18 0.009824 0.03 120.21
114. A(C 5,C 6,C 7) 122.51 -0.009935 -0.53 121.98
115. A(C 6,C 7,H 51) 116.11 0.010720 -0.11 116.00
116. A(C 8,C 7,H 50) 109.71 0.001399 -0.11 109.60
117. A(C 6,C 7,H 50) 109.64 -0.000715 -0.08 109.55
118. A(C 6,C 7,C 8) 101.31 -0.013512 0.61 101.92
119. A(H 50,C 7,H 51) 108.62 -0.001955 -0.30 108.32
120. A(C 8,C 7,H 51) 111.21 0.003421 -0.01 111.20
121. A(C 7,C 8,C 9) 112.20 0.006641 -0.41 111.79
122. A(C 9,C 8,H 52) 108.30 -0.000966 -0.16 108.14
123. A(C 7,C 8,H 52) 110.95 -0.004957 0.16 111.11
124. A(C 9,C 8,H 53) 109.90 -0.001914 0.29 110.19
125. A(H 52,C 8,H 53) 107.61 0.001193 0.11 107.72
126. A(C 7,C 8,H 53) 107.78 -0.000203 0.04 107.82
127. A(C 8,C 9,H 55) 109.62 0.002697 0.24 109.86
128. A(C 10,C 9,H 55) 112.63 0.001178 0.10 112.73
129. A(C 8,C 9,C 10) 113.18 -0.002616 -0.01 113.17
130. A(C 10,C 9,H 54) 106.72 0.001414 -0.19 106.53
131. A(C 8,C 9,H 54) 107.13 -0.003129 -0.22 106.91
132. A(H 54,C 9,H 55) 107.20 0.000298 0.06 107.26
133. A(C 11,C 10,C 35) 118.42 -0.003302 -0.00 118.41
134. A(C 9,C 10,C 35) 116.33 -0.009993 0.26 116.59
135. A(C 9,C 10,C 11) 125.22 0.013226 -0.15 125.06
136. A(C 10,C 11,C 37) 119.09 -0.004329 0.02 119.11
137. A(C 12,C 11,C 37) 120.76 -0.000749 0.06 120.82
138. A(C 10,C 11,C 12) 116.95 0.003739 -0.27 116.67
139. A(H 56,C 12,H 57) 107.40 0.000992 -0.06 107.34
140. A(C 13,C 12,H 57) 107.83 -0.001596 -0.00 107.82
141. A(C 11,C 12,C 13) 115.67 0.000773 0.12 115.80
142. A(C 11,C 12,H 57) 110.10 0.001201 -0.09 110.01
143. A(C 13,C 12,H 56) 109.29 -0.000491 0.03 109.31
144. A(C 11,C 12,H 56) 106.27 -0.000808 -0.01 106.26
145. A(C 12,C 13,C 14) 115.11 -0.000469 0.10 115.21
146. A(H 58,C 13,H 59) 106.54 -0.000102 -0.00 106.54
147. A(C 12,C 13,H 59) 108.73 -0.000048 -0.05 108.68
148. A(C 14,C 13,H 59) 109.88 0.000554 -0.02 109.86
149. A(C 14,C 13,H 58) 106.44 -0.000301 -0.01 106.44
150. A(C 12,C 13,H 58) 109.79 0.000390 -0.03 109.76
151. A(C 13,C 14,C 15) 118.21 -0.000417 0.00 118.21
152. A(C 15,C 14,C 38) 119.88 0.000820 0.00 119.89
153. A(C 13,C 14,C 38) 121.83 -0.000379 0.01 121.83
154. A(C 14,C 15,C 16) 120.58 -0.001289 0.05 120.63
155. A(C 16,C 15,H 60) 120.13 0.000795 -0.03 120.10
156. A(C 14,C 15,H 60) 119.29 0.000490 -0.02 119.26
157. A(C 15,C 16,H 61) 120.09 0.000919 -0.02 120.07
158. A(C 17,C 16,H 61) 119.23 0.000038 0.05 119.27
159. A(C 15,C 16,C 17) 120.65 -0.000966 -0.02 120.63
160. A(C 18,C 17,C 39) 122.68 0.001660 -0.32 122.36
161. A(C 16,C 17,C 39) 119.56 0.000669 0.00 119.56
162. A(C 16,C 17,C 18) 117.73 -0.002329 0.31 118.04
163. A(C 19,C 18,H 62) 110.39 0.000795 0.02 110.41
164. A(C 19,C 18,H 63) 108.95 -0.000162 0.04 108.99
165. A(H 62,C 18,H 63) 106.38 -0.000245 0.08 106.46
166. A(C 17,C 18,H 63) 108.01 -0.000122 0.21 108.22
167. A(C 17,C 18,H 62) 107.93 -0.000196 0.18 108.10
168. A(C 17,C 18,C 19) 114.83 -0.000102 -0.49 114.35
169. A(C 20,C 19,H 65) 108.78 0.000460 0.22 109.00
170. A(C 20,C 19,H 64) 107.15 -0.000356 0.14 107.29
171. A(C 18,C 19,C 20) 115.02 -0.000466 -0.49 114.53
172. A(C 18,C 19,H 64) 109.29 0.000273 0.04 109.33
173. A(H 64,C 19,H 65) 106.26 -0.000476 0.12 106.38
174. A(C 18,C 19,H 65) 109.95 0.000532 0.01 109.97
175. A(C 19,C 20,C 21) 117.55 -0.004332 0.45 118.00
176. A(C 21,C 20,C 40) 119.78 0.001713 -0.00 119.77
177. A(C 19,C 20,C 40) 122.60 0.002610 -0.47 122.13
178. A(C 20,C 21,C 22) 122.03 -0.000171 -0.07 121.96
179. A(C 22,C 21,H 66) 118.23 0.000350 0.02 118.25
180. A(C 20,C 21,H 66) 119.74 -0.000181 0.06 119.80
181. A(C 21,C 22,C 23) 120.14 -0.004156 0.11 120.25
182. A(C 23,C 22,C 42) 120.78 0.003722 -0.10 120.68
183. A(C 21,C 22,C 42) 119.01 0.000402 0.00 119.02
184. A(C 22,C 23,C 24) 120.58 -0.001190 0.02 120.60
185. A(C 24,C 23,H 67) 119.83 0.000790 -0.08 119.75
186. A(C 22,C 23,H 67) 119.44 0.000302 -0.05 119.40
187. A(C 23,C 24,C 29) 119.57 -0.000145 -0.04 119.53
188. A(C 23,C 24,C 25) 120.79 -0.001000 0.09 120.89
189. A(C 25,C 24,C 29) 119.48 0.001055 -0.04 119.44
190. A(C 24,C 25,C 26) 120.43 -0.000936 0.05 120.48
191. A(C 26,C 25,H 68) 120.96 0.000361 -0.03 120.93
192. A(C 24,C 25,H 68) 118.54 0.000525 -0.02 118.53
193. A(C 25,C 26,C 27) 120.49 -0.000323 0.01 120.50
194. A(C 27,C 26,H 69) 119.23 0.001096 -0.04 119.20
195. A(C 25,C 26,H 69) 120.27 -0.000778 0.03 120.30
196. A(C 26,C 27,C 28) 119.55 -0.000678 -0.00 119.54
197. A(C 0,C 27,C 28) 118.87 -0.003654 0.10 118.98
198. A(C 0,C 27,C 26) 121.58 0.004324 -0.11 121.47
199. A(C 29,C 28,C 33) 121.37 -0.003282 -0.22 121.15
200. A(C 27,C 28,C 33) 117.77 0.001885 0.22 117.99
201. A(C 27,C 28,C 29) 120.69 0.001185 0.05 120.74
202. A(C 28,C 29,C 30) 120.88 -0.001849 0.03 120.90
203. A(C 24,C 29,C 30) 120.29 0.002294 0.00 120.29
204. A(C 24,C 29,C 28) 118.31 -0.000757 -0.01 118.30
205. A(C 31,C 30,C 42) 119.71 -0.001997 0.00 119.71
206. A(C 29,C 30,C 42) 118.59 -0.002479 0.05 118.63
207. A(C 29,C 30,C 31) 120.98 0.004385 -0.06 120.92
208. A(C 32,C 31,C 34) 121.34 0.004190 -0.09 121.25
209. A(C 30,C 31,C 34) 118.04 0.000934 0.02 118.05
210. A(C 30,C 31,C 32) 119.75 -0.005420 0.02 119.77
211. A(C 31,C 32,C 33) 122.83 0.006481 -0.19 122.64
212. A(C 5,C 32,C 33) 119.22 0.003912 0.49 119.71
213. A(C 5,C 32,C 31) 112.32 -0.013630 0.04 112.37
214. A(C 28,C 33,C 32) 112.87 -0.000213 0.10 112.97
215. A(C 2,C 33,C 32) 107.82 -0.003613 -0.28 107.54
216. A(C 2,C 33,C 28) 106.61 -0.001477 0.12 106.73
217. A(C 32,C 33,H 70) 108.75 -0.000907 -0.08 108.67
218. A(C 28,C 33,H 70) 107.75 0.001781 -0.12 107.63
219. A(C 2,C 33,H 70) 113.12 0.004556 0.27 113.39
220. A(C 35,C 34,C 36) 117.18 -0.003727 0.08 117.26
221. A(C 31,C 34,C 36) 121.22 -0.002857 -0.09 121.12
222. A(C 31,C 34,C 35) 121.60 0.006603 -0.02 121.57
223. A(C 10,C 35,C 34) 122.85 0.008315 -0.13 122.72
224. A(C 6,C 35,C 34) 111.07 -0.020578 0.26 111.33
225. A(C 6,C 35,C 10) 124.09 0.011469 0.07 124.17
226. A(C 37,C 36,C 41) 120.31 -0.001899 -0.02 120.29
227. A(C 34,C 36,C 41) 119.44 -0.001162 0.05 119.48
228. A(C 34,C 36,C 37) 120.00 0.002813 -0.08 119.92
229. A(C 36,C 37,C 38) 118.74 -0.001021 0.08 118.82
230. A(C 11,C 37,C 38) 121.15 0.001855 -0.07 121.08
231. A(C 11,C 37,C 36) 120.07 -0.000874 -0.03 120.04
232. A(C 37,C 38,C 39) 120.18 0.000242 -0.06 120.12
233. A(C 14,C 38,C 39) 119.31 0.000565 -0.05 119.27
234. A(C 14,C 38,C 37) 120.48 -0.000829 0.10 120.57
235. A(C 38,C 39,C 40) 120.09 0.000974 -0.04 120.05
236. A(C 17,C 39,C 40) 120.05 -0.001180 -0.00 120.04
237. A(C 17,C 39,C 38) 119.81 0.000189 0.02 119.83
238. A(C 39,C 40,C 41) 119.94 0.001840 0.03 119.97
239. A(C 20,C 40,C 41) 119.91 0.000403 0.04 119.95
240. A(C 20,C 40,C 39) 120.07 -0.002251 -0.07 120.00
241. A(C 40,C 41,C 42) 120.52 -0.002457 -0.02 120.50
242. A(C 36,C 41,C 42) 118.90 0.002515 0.03 118.92
243. A(C 36,C 41,C 40) 120.46 -0.000132 -0.01 120.45
244. A(C 30,C 42,C 41) 121.95 0.002340 -0.05 121.89
245. A(C 22,C 42,C 41) 118.47 0.000009 -0.01 118.46
246. A(C 22,C 42,C 30) 119.55 -0.002367 0.07 119.62
247. D(C 2,C 1,C 0,C 27) -0.97 0.000515 -0.38 -1.34
248. D(H 44,C 1,C 0,C 27) 178.11 0.002006 -0.43 177.67
249. D(H 44,C 1,C 0,H 43) -4.87 -0.000367 -0.12 -4.98
250. D(C 2,C 1,C 0,H 43) 176.06 -0.001858 -0.06 176.00
251. D(C 3,C 2,C 1,H 44) -8.59 0.003357 0.19 -8.40
252. D(C 33,C 2,C 1,C 0) 40.51 0.003394 -0.13 40.38
253. D(C 33,C 2,C 1,H 44) -138.60 0.001957 -0.07 -138.67
254. D(H 45,C 2,C 1,H 44) 111.49 0.001694 0.03 111.53
255. D(H 45,C 2,C 1,C 0) -69.40 0.003131 -0.03 -69.42
256. D(C 3,C 2,C 1,C 0) 170.52 0.004794 0.13 170.65
257. D(H 46,C 3,C 2,C 33) 166.26 -0.003598 -0.77 165.49
258. D(C 4,C 3,C 2,C 33) -69.63 -0.005602 -0.74 -70.37
259. D(C 4,C 3,C 2,C 1) 162.69 -0.005986 -1.19 161.50
260. D(H 47,C 3,C 2,C 33) 47.36 -0.003658 -0.86 46.50
261. D(H 46,C 3,C 2,C 1) 38.57 -0.003982 -1.22 37.36
262. D(H 47,C 3,C 2,H 45) 158.05 -0.005145 -1.14 156.91
263. D(C 4,C 3,C 2,H 45) 41.06 -0.007090 -1.02 40.04
264. D(H 47,C 3,C 2,C 1) -80.33 -0.004042 -1.31 -81.64
265. D(H 46,C 3,C 2,H 45) -83.05 -0.005086 -1.05 -84.10
266. D(H 48,C 4,C 3,C 2) -73.10 -0.004367 -0.12 -73.21
267. D(C 5,C 4,C 3,C 2) 56.72 0.005079 -0.13 56.59
268. D(H 48,C 4,C 3,H 47) 166.44 -0.005165 -0.15 166.29
269. D(H 49,C 4,C 3,C 2) 162.76 -0.008468 0.24 162.99
270. D(H 49,C 4,C 3,H 46) -76.96 -0.008734 0.13 -76.83
271. D(H 49,C 4,C 3,H 47) 42.30 -0.009266 0.20 42.50
272. D(C 5,C 4,C 3,H 46) 177.00 0.004813 -0.24 176.76
273. D(C 5,C 4,C 3,H 47) -63.74 0.004282 -0.16 -63.90
274. D(H 48,C 4,C 3,H 46) 47.19 -0.004633 -0.23 46.96
275. D(C 6,C 5,C 4,H 48) -81.96 -0.000977 -0.77 -82.73
276. D(C 6,C 5,C 4,H 49) 37.74 0.000845 -1.06 36.68
277. D(C 6,C 5,C 4,C 3) 151.27 -0.002928 -0.82 150.46
278. D(C 32,C 5,C 4,H 48) 87.01 -0.002546 1.81 88.82
279. D(C 32,C 5,C 4,H 49) -153.28 -0.000724 1.52 -151.77
280. D(C 32,C 5,C 4,C 3) -39.76 -0.004497 1.76 -37.99
281. D(C 35,C 6,C 5,C 4) 117.28 -0.020637 2.92 120.20
282. D(C 35,C 6,C 5,C 32) -52.89 -0.019083 0.86 -52.03
283. D(C 7,C 6,C 5,C 4) -58.94 -0.018928 4.04 -54.91
284. D(C 7,C 6,C 5,C 32) 130.89 -0.017374 1.98 132.87
285. D(H 51,C 7,C 6,C 35) 68.06 -0.002089 2.14 70.20
286. D(H 50,C 7,C 6,C 5) 7.92 0.001469 0.38 8.30
287. D(C 8,C 7,C 6,C 35) -52.53 -0.002603 1.79 -50.74
288. D(C 8,C 7,C 6,C 5) 123.80 -0.003898 0.59 124.39
289. D(H 51,C 7,C 6,C 5) -115.61 -0.003384 0.95 -114.67
290. D(H 50,C 7,C 6,C 35) -168.41 0.002765 1.58 -166.83
291. D(H 53,C 8,C 7,H 51) -179.51 -0.003466 -0.11 -179.62
292. D(H 53,C 8,C 7,H 50) 60.30 -0.004134 0.35 60.65
293. D(H 52,C 8,C 7,H 51) 62.91 -0.002002 -0.36 62.55
294. D(H 52,C 8,C 7,C 6) -173.11 0.004272 -0.12 -173.22
295. D(H 52,C 8,C 7,H 50) -57.28 -0.002669 0.09 -57.18
296. D(C 9,C 8,C 7,H 51) -58.38 -0.001862 0.03 -58.35
297. D(H 53,C 8,C 7,C 6) -55.53 0.002808 0.13 -55.39
298. D(C 9,C 8,C 7,H 50) -178.57 -0.002530 0.48 -178.08
299. D(C 9,C 8,C 7,C 6) 65.61 0.004412 0.27 65.88
300. D(H 55,C 9,C 8,H 53) -47.09 -0.001524 -2.43 -49.52
301. D(H 55,C 9,C 8,C 7) -167.00 -0.004300 -2.41 -169.41
302. D(H 55,C 9,C 8,H 52) 70.21 -0.001720 -2.23 67.98
303. D(H 54,C 9,C 8,H 52) -45.79 -0.001754 -2.31 -48.10
304. D(H 54,C 9,C 8,H 53) -163.09 -0.001559 -2.50 -165.59
305. D(C 10,C 9,C 8,H 53) 79.56 0.000201 -2.12 77.44
306. D(H 54,C 9,C 8,C 7) 77.01 -0.004335 -2.48 74.52
307. D(C 10,C 9,C 8,H 52) -163.14 0.000005 -1.92 -165.06
308. D(C 10,C 9,C 8,C 7) -40.34 -0.002575 -2.10 -42.44
309. D(C 11,C 10,C 9,C 8) 178.88 -0.004119 2.21 181.09
310. D(C 11,C 10,C 9,H 54) 61.29 0.000281 2.60 63.89
311. D(C 35,C 10,C 9,H 55) 121.71 -0.003857 2.79 124.51
312. D(C 35,C 10,C 9,C 8) -3.33 -0.006358 2.42 -0.91
313. D(C 11,C 10,C 9,H 55) -56.08 -0.001618 2.59 -53.49
314. D(C 35,C 10,C 9,H 54) -120.92 -0.001958 2.81 -118.11
315. D(C 37,C 11,C 10,C 35) -12.58 -0.001935 -0.46 -13.04
316. D(C 37,C 11,C 10,C 9) 165.17 -0.004341 -0.25 164.93
317. D(C 12,C 11,C 10,C 35) -172.54 0.002219 -0.13 -172.68
318. D(C 12,C 11,C 10,C 9) 5.21 -0.000187 0.08 5.29
319. D(H 57,C 12,C 11,C 37) 143.05 0.000254 -0.74 142.30
320. D(H 57,C 12,C 11,C 10) -57.34 -0.004709 -1.08 -58.42
321. D(H 56,C 12,C 11,C 37) -100.95 0.001582 -0.86 -101.81
322. D(H 56,C 12,C 11,C 10) 58.66 -0.003381 -1.20 57.47
323. D(C 13,C 12,C 11,C 37) 20.52 0.000846 -0.75 19.77
324. D(C 13,C 12,C 11,C 10) -179.86 -0.004117 -1.09 -180.95
325. D(H 59,C 13,C 12,H 56) -30.11 -0.000733 1.15 -28.96
326. D(H 58,C 13,C 12,H 57) -29.87 -0.000764 1.14 -28.73
327. D(H 58,C 13,C 12,H 56) -146.31 -0.000800 1.20 -145.11
328. D(H 58,C 13,C 12,C 11) 93.85 0.000097 1.10 94.95
329. D(H 59,C 13,C 12,C 11) -149.95 0.000164 1.06 -148.89
330. D(C 14,C 13,C 12,H 57) -149.93 -0.000343 1.11 -148.82
331. D(C 14,C 13,C 12,H 56) 93.63 -0.000378 1.16 94.80
332. D(H 59,C 13,C 12,H 57) 86.33 -0.000697 1.10 87.43
333. D(C 14,C 13,C 12,C 11) -26.21 0.000519 1.07 -25.14
334. D(C 38,C 14,C 13,H 58) -102.92 -0.001746 -1.01 -103.93
335. D(C 38,C 14,C 13,H 59) 142.09 -0.001739 -0.99 141.10
336. D(C 15,C 14,C 13,H 58) 73.91 -0.001216 -0.88 73.03
337. D(C 15,C 14,C 13,H 59) -41.08 -0.001209 -0.87 -41.95
338. D(C 38,C 14,C 13,C 12) 18.96 -0.001770 -0.99 17.97
339. D(C 15,C 14,C 13,C 12) -164.21 -0.001240 -0.86 -165.08
340. D(H 60,C 15,C 14,C 38) 179.69 0.000160 -0.14 179.55
341. D(H 60,C 15,C 14,C 13) 2.79 -0.000321 -0.26 2.53
342. D(C 16,C 15,C 14,C 38) -1.39 -0.000034 -0.26 -1.65
343. D(C 16,C 15,C 14,C 13) -178.29 -0.000515 -0.38 -178.67
344. D(H 61,C 16,C 15,C 14) -178.75 -0.000201 0.09 -178.65
345. D(C 17,C 16,C 15,H 60) -177.73 -0.000129 -0.09 -177.82
346. D(C 17,C 16,C 15,C 14) 3.36 0.000070 0.04 3.40
347. D(H 61,C 16,C 15,H 60) 0.16 -0.000400 -0.03 0.13
348. D(C 39,C 17,C 16,H 61) -178.99 0.000094 0.18 -178.81
349. D(C 39,C 17,C 16,C 15) -1.08 -0.000156 0.24 -0.84
350. D(C 18,C 17,C 16,H 61) 2.86 0.000037 0.16 3.02
351. D(C 18,C 17,C 16,C 15) -179.23 -0.000213 0.21 -179.01
352. D(H 63,C 18,C 17,C 39) 143.74 -0.000554 1.40 145.13
353. D(H 62,C 18,C 17,C 39) -101.63 -0.001000 1.68 -99.94
354. D(H 62,C 18,C 17,C 16) 76.46 -0.000964 1.69 78.15
355. D(H 63,C 18,C 17,C 16) -38.18 -0.000518 1.41 -36.77
356. D(C 19,C 18,C 17,C 39) 21.96 -0.000185 1.51 23.47
357. D(C 19,C 18,C 17,C 16) -159.96 -0.000149 1.52 -158.44
358. D(H 65,C 19,C 18,H 63) 90.57 0.000599 -1.71 88.87
359. D(H 65,C 19,C 18,C 17) -148.16 0.000250 -1.73 -149.89
360. D(H 64,C 19,C 18,H 63) -25.70 0.000714 -1.87 -27.57
361. D(H 64,C 19,C 18,H 62) -142.17 0.000652 -2.00 -144.17
362. D(H 64,C 19,C 18,C 17) 95.56 0.000364 -1.89 93.67
363. D(C 20,C 19,C 18,H 63) -146.24 0.001288 -1.75 -147.99
364. D(H 65,C 19,C 18,H 62) -25.90 0.000538 -1.84 -27.73
365. D(C 20,C 19,C 18,H 62) 97.29 0.001227 -1.89 95.41
366. D(C 20,C 19,C 18,C 17) -24.97 0.000939 -1.78 -26.75
367. D(C 40,C 20,C 19,H 65) 140.30 0.000336 1.27 141.57
368. D(C 40,C 20,C 19,H 64) -105.22 -0.000176 1.59 -103.63
369. D(C 40,C 20,C 19,C 18) 16.49 -0.000392 1.43 17.92
370. D(C 21,C 20,C 19,H 65) -42.79 0.000185 1.15 -41.64
371. D(C 21,C 20,C 19,H 64) 71.69 -0.000326 1.47 73.16
372. D(C 21,C 20,C 19,C 18) -166.61 -0.000542 1.31 -165.29
373. D(C 22,C 21,C 20,C 19) -179.93 -0.000781 0.16 -179.77
374. D(H 66,C 21,C 20,C 40) 177.69 -0.000668 0.04 177.72
375. D(H 66,C 21,C 20,C 19) 0.69 -0.000558 0.15 0.83
376. D(C 22,C 21,C 20,C 40) -2.93 -0.000891 0.05 -2.88
377. D(C 42,C 22,C 21,H 66) -175.52 0.000558 0.29 -175.23
378. D(C 42,C 22,C 21,C 20) 5.09 0.000781 0.28 5.37
379. D(C 23,C 22,C 21,H 66) 7.38 0.001162 0.14 7.52
380. D(C 23,C 22,C 21,C 20) -172.02 0.001384 0.13 -171.89
381. D(H 67,C 23,C 22,C 42) -179.98 0.000540 -0.71 -180.69
382. D(H 67,C 23,C 22,C 21) -2.93 -0.000177 -0.55 -3.48
383. D(C 24,C 23,C 22,C 42) -4.37 -0.000887 0.07 -4.30
384. D(C 24,C 23,C 22,C 21) 172.68 -0.001604 0.23 172.91
385. D(C 29,C 24,C 23,H 67) -176.87 -0.000248 0.87 -176.00
386. D(C 29,C 24,C 23,C 22) 7.54 0.001207 0.11 7.66
387. D(C 25,C 24,C 23,H 67) 7.71 0.001011 0.67 8.38
388. D(C 25,C 24,C 23,C 22) -167.88 0.002465 -0.09 -167.96
389. D(H 68,C 25,C 24,C 29) 174.90 -0.000777 -0.03 174.87
390. D(H 68,C 25,C 24,C 23) -9.68 -0.002089 0.17 -9.51
391. D(C 26,C 25,C 24,C 29) -7.86 -0.001919 0.11 -7.75
392. D(C 26,C 25,C 24,C 23) 167.56 -0.003230 0.32 167.88
393. D(H 69,C 26,C 25,H 68) 4.09 0.000692 0.13 4.22
394. D(H 69,C 26,C 25,C 24) -173.08 0.001858 -0.02 -173.09
395. D(C 27,C 26,C 25,H 68) -176.46 0.000062 0.28 -176.17
396. D(C 27,C 26,C 25,C 24) 6.37 0.001229 0.14 6.51
397. D(C 28,C 27,C 26,H 69) -178.01 -0.000103 -0.13 -178.14
398. D(C 28,C 27,C 26,C 25) 2.53 0.000530 -0.28 2.25
399. D(C 0,C 27,C 26,H 69) 2.59 0.000846 -0.51 2.08
400. D(C 0,C 27,C 26,C 25) -176.87 0.001478 -0.66 -177.53
401. D(C 28,C 27,C 0,H 43) 164.95 0.000513 0.10 165.05
402. D(C 28,C 27,C 0,C 1) -17.92 -0.001781 0.41 -17.50
403. D(C 26,C 27,C 0,H 43) -15.65 -0.000412 0.47 -15.17
404. D(C 26,C 27,C 0,C 1) 161.49 -0.002706 0.79 162.28
405. D(C 33,C 28,C 27,C 26) 174.70 0.000767 -0.25 174.44
406. D(C 33,C 28,C 27,C 0) -5.89 -0.000109 0.11 -5.78
407. D(C 29,C 28,C 27,C 26) -10.05 -0.002257 0.21 -9.84
408. D(C 29,C 28,C 27,C 0) 169.37 -0.003132 0.57 169.94
409. D(C 30,C 29,C 28,C 33) 11.77 0.001017 0.38 12.15
410. D(C 30,C 29,C 28,C 27) -163.31 0.003894 -0.11 -163.42
411. D(C 24,C 29,C 28,C 33) -176.52 -0.001233 0.52 -176.00
412. D(C 24,C 29,C 28,C 27) 8.40 0.001643 0.03 8.43
413. D(C 30,C 29,C 24,C 25) 172.23 -0.002147 -0.05 172.18
414. D(C 30,C 29,C 24,C 23) -3.25 -0.000811 -0.24 -3.49
415. D(C 28,C 29,C 24,C 25) 0.47 0.000444 -0.18 0.28
416. D(C 28,C 29,C 24,C 23) -175.01 0.001780 -0.37 -175.39
417. D(C 42,C 30,C 29,C 28) 167.40 -0.002762 0.31 167.70
418. D(C 42,C 30,C 29,C 24) -4.15 -0.000207 0.17 -3.98
419. D(C 31,C 30,C 29,C 28) -2.83 -0.001936 0.41 -2.42
420. D(C 31,C 30,C 29,C 24) -174.38 0.000619 0.27 -174.11
421. D(C 34,C 31,C 30,C 42) -3.88 -0.000942 -0.03 -3.91
422. D(C 34,C 31,C 30,C 29) 166.24 -0.001815 -0.12 166.12
423. D(C 32,C 31,C 30,C 42) -173.34 0.000371 0.00 -173.34
424. D(C 32,C 31,C 30,C 29) -3.23 -0.000501 -0.08 -3.31
425. D(C 33,C 32,C 31,C 34) -168.84 0.005009 -1.03 -169.87
426. D(C 33,C 32,C 31,C 30) 0.27 0.003255 -1.06 -0.79
427. D(C 5,C 32,C 31,C 34) -15.59 -0.001664 -0.08 -15.67
428. D(C 5,C 32,C 31,C 30) 153.51 -0.003418 -0.10 153.41
429. D(C 33,C 32,C 5,C 6) -165.26 -0.000008 0.60 -164.65
430. D(C 33,C 32,C 5,C 4) 25.62 0.003059 -2.33 23.29
431. D(C 31,C 32,C 5,C 6) 40.43 0.005398 -0.04 40.39
432. D(C 31,C 32,C 5,C 4) -128.70 0.008465 -2.97 -131.67
433. D(H 70,C 33,C 32,C 5) 96.64 0.006531 1.01 97.65
434. D(C 28,C 33,C 32,C 31) 7.66 -0.003396 1.71 9.36
435. D(C 28,C 33,C 32,C 5) -143.84 0.008017 0.85 -142.99
436. D(C 2,C 33,C 32,C 5) -26.36 0.003753 0.91 -25.44
437. D(H 70,C 33,C 28,C 29) 106.52 0.001531 -1.47 105.05
438. D(H 70,C 33,C 28,C 27) -78.26 -0.001288 -0.97 -79.23
439. D(C 32,C 33,C 28,C 29) -13.58 0.001595 -1.35 -14.92
440. D(C 32,C 33,C 28,C 27) 161.65 -0.001225 -0.84 160.80
441. D(C 2,C 33,C 28,C 29) -131.77 0.007077 -1.15 -132.92
442. D(C 2,C 33,C 28,C 27) 43.45 0.004258 -0.65 42.81
443. D(H 70,C 33,C 2,H 45) 174.81 0.000315 0.63 175.44
444. D(H 70,C 33,C 2,C 3) -71.21 -0.004203 0.40 -70.81
445. D(H 70,C 33,C 2,C 1) 59.45 -0.000297 0.74 60.19
446. D(C 32,C 33,C 2,H 45) -64.90 -0.000453 0.48 -64.42
447. D(C 32,C 33,C 2,C 3) 49.08 -0.004972 0.24 49.33
448. D(C 2,C 33,C 32,C 31) 125.14 -0.007660 1.77 126.91
449. D(C 32,C 33,C 2,C 1) 179.74 -0.001066 0.59 180.32
450. D(C 28,C 33,C 2,H 45) 56.56 -0.003506 0.53 57.09
451. D(C 28,C 33,C 2,C 3) 170.54 -0.008024 0.30 170.84
452. D(H 70,C 33,C 32,C 31) -111.86 -0.004882 1.86 -109.99
453. D(C 28,C 33,C 2,C 1) -58.80 -0.004118 0.64 -58.16
454. D(C 36,C 34,C 31,C 32) 178.74 -0.000828 0.10 178.84
455. D(C 36,C 34,C 31,C 30) 9.45 0.001576 0.12 9.57
456. D(C 35,C 34,C 31,C 32) -1.97 0.001013 0.06 -1.90
457. D(C 35,C 34,C 31,C 30) -171.25 0.003418 0.08 -171.17
458. D(C 10,C 35,C 34,C 31) -170.04 0.000409 0.07 -169.97
459. D(C 6,C 35,C 34,C 36) 173.81 0.000556 0.45 174.26
460. D(C 6,C 35,C 34,C 31) -5.52 -0.001216 0.48 -5.03
461. D(C 34,C 35,C 10,C 11) -1.00 -0.001778 0.24 -0.77
462. D(C 34,C 35,C 10,C 9) -178.95 -0.000097 -0.01 -178.97
463. D(C 6,C 35,C 10,C 11) -163.50 0.005021 -0.33 -163.83
464. D(C 6,C 35,C 10,C 9) 18.55 0.006703 -0.58 17.98
465. D(C 34,C 35,C 6,C 7) -151.61 0.004065 -2.38 -153.98
466. D(C 34,C 35,C 6,C 5) 31.98 0.006082 -0.86 31.12
467. D(C 10,C 35,C 6,C 7) 12.68 0.001740 -1.97 10.71
468. D(C 10,C 35,C 34,C 36) 9.29 0.002182 0.04 9.32
469. D(C 10,C 35,C 6,C 5) -163.74 0.003758 -0.45 -164.19
470. D(C 41,C 36,C 34,C 35) 170.17 -0.002833 -0.12 170.05
471. D(C 41,C 36,C 34,C 31) -10.51 -0.001000 -0.18 -10.69
472. D(C 37,C 36,C 34,C 35) -4.07 0.000100 -0.08 -4.15
473. D(C 37,C 36,C 34,C 31) 175.25 0.001934 -0.14 175.11
474. D(C 38,C 37,C 36,C 34) 173.06 -0.002718 -0.22 172.84
475. D(C 11,C 37,C 36,C 41) 176.57 -0.000888 -0.16 176.41
476. D(C 11,C 37,C 36,C 34) -9.24 -0.003801 -0.18 -9.43
477. D(C 38,C 37,C 11,C 12) -5.44 -0.001231 0.19 -5.24
478. D(C 38,C 37,C 11,C 10) -164.62 0.002208 0.57 -164.05
479. D(C 36,C 37,C 11,C 12) 176.92 -0.000052 0.14 177.06
480. D(C 38,C 37,C 36,C 41) -1.13 0.000195 -0.19 -1.32
481. D(C 36,C 37,C 11,C 10) 17.74 0.003386 0.52 18.25
482. D(C 39,C 38,C 37,C 36) -3.75 -0.000124 0.10 -3.65
483. D(C 39,C 38,C 37,C 11) 178.58 0.001037 0.06 178.64
484. D(C 14,C 38,C 37,C 36) 174.17 -0.000833 0.02 174.19
485. D(C 14,C 38,C 37,C 11) -3.51 0.000328 -0.01 -3.52
486. D(C 39,C 38,C 14,C 15) -2.76 -0.000140 0.23 -2.53
487. D(C 39,C 38,C 14,C 13) 174.02 0.000360 0.36 174.38
488. D(C 37,C 38,C 14,C 15) 179.31 0.000569 0.31 179.62
489. D(C 37,C 38,C 14,C 13) -3.91 0.001069 0.43 -3.48
490. D(C 40,C 39,C 38,C 14) -172.37 0.000557 0.19 -172.19
491. D(C 17,C 39,C 38,C 37) -177.07 -0.000605 -0.02 -177.10
492. D(C 17,C 39,C 38,C 14) 4.99 0.000125 0.05 5.04
493. D(C 40,C 39,C 17,C 18) -7.67 -0.000406 -0.41 -8.09
494. D(C 40,C 39,C 17,C 16) 174.28 -0.000388 -0.43 173.85
495. D(C 38,C 39,C 17,C 18) 174.96 -0.000031 -0.26 174.70
496. D(C 40,C 39,C 38,C 37) 5.56 -0.000173 0.11 5.68
497. D(C 38,C 39,C 17,C 16) -3.09 -0.000013 -0.28 -3.36
498. D(C 41,C 40,C 20,C 21) -2.07 -0.000100 -0.36 -2.43
499. D(C 41,C 40,C 20,C 19) 174.77 -0.000433 -0.51 174.26
500. D(C 39,C 40,C 20,C 21) -178.87 0.000012 -0.24 -179.11
501. D(C 39,C 40,C 20,C 19) -2.03 -0.000320 -0.39 -2.42
502. D(C 41,C 40,C 39,C 38) -2.48 0.000378 -0.24 -2.72
503. D(C 41,C 40,C 39,C 17) -179.83 0.000775 -0.09 -179.92
504. D(C 20,C 40,C 39,C 38) 174.33 0.000219 -0.36 173.97
505. D(C 20,C 40,C 39,C 17) -3.03 0.000616 -0.20 -3.23
506. D(C 42,C 41,C 40,C 39) -178.38 0.000640 0.16 -178.22
507. D(C 42,C 41,C 40,C 20) 4.82 0.000885 0.28 5.10
508. D(C 36,C 41,C 40,C 39) -2.44 -0.000472 0.16 -2.27
509. D(C 36,C 41,C 40,C 20) -179.24 -0.000228 0.28 -178.96
510. D(C 42,C 41,C 36,C 37) -179.77 -0.001341 0.06 -179.71
511. D(C 42,C 41,C 36,C 34) 6.01 0.001325 0.10 6.11
512. D(C 40,C 41,C 36,C 37) 4.23 -0.000048 0.06 4.29
513. D(C 40,C 41,C 36,C 34) -169.99 0.002618 0.10 -169.90
514. D(C 30,C 42,C 41,C 36) -0.60 -0.000415 0.03 -0.58
515. D(C 22,C 42,C 41,C 40) -2.61 -0.000968 0.06 -2.55
516. D(C 22,C 42,C 41,C 36) -178.61 0.000230 0.05 -178.56
517. D(C 41,C 42,C 30,C 31) -0.33 0.000770 -0.06 -0.39
518. D(C 41,C 42,C 30,C 29) -170.68 0.000945 0.04 -170.65
519. D(C 22,C 42,C 30,C 31) 177.65 0.000166 -0.08 177.57
520. D(C 22,C 42,C 30,C 29) 7.30 0.000340 0.02 7.32
521. D(C 41,C 42,C 22,C 23) 174.85 -0.000681 -0.17 174.68
522. D(C 41,C 42,C 22,C 21) -2.23 0.000163 -0.33 -2.57
523. D(C 30,C 42,C 22,C 23) -3.21 -0.000147 -0.15 -3.35
524. D(C 30,C 42,C 41,C 40) 175.40 -0.001613 0.03 175.43
525. D(C 30,C 42,C 22,C 21) 179.71 0.000696 -0.31 179.40
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 39 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.919898 -2.256785 4.565959
C 5.845330 -1.597913 3.413215
C 7.104551 -1.073309 2.797016
C 6.960246 -0.532172 1.382692
C 8.162978 0.359169 1.079715
C 9.353322 -0.559849 1.318276
C 10.525594 -0.317387 0.559273
C 10.508248 -0.253372 -0.938785
C 11.120321 1.127235 -1.202247
C 12.592269 1.192761 -0.761114
C 12.840425 0.528467 0.558726
C 14.085880 0.458915 1.205653
C 15.223834 1.212163 0.566474
C 16.562407 1.140202 1.297668
C 16.473344 0.869662 2.768272
C 17.596662 1.099430 3.544869
C 17.578785 0.841053 4.901232
C 16.462201 0.282589 5.498468
C 16.501005 0.048787 6.980801
C 15.513004 -0.998225 7.484586
C 14.283875 -1.166889 6.637013
C 13.230505 -1.845775 7.173725
C 12.034842 -2.060664 6.455696
C 10.927594 -2.606141 7.089757
C 9.704077 -2.686169 6.434427
C 8.521578 -3.000508 7.141658
C 7.303906 -2.838477 6.556487
C 7.205984 -2.486756 5.197839
C 8.366209 -2.350078 4.437760
C 9.625990 -2.355965 5.048331
C 10.778297 -1.875740 4.356903
C 10.687748 -1.425791 3.010684
C 9.466083 -1.516962 2.325544
C 8.216788 -2.097705 2.956139
C 11.811593 -0.666905 2.462601
C 11.729748 -0.024019 1.197112
C 13.018952 -0.558148 3.158940
C 14.132844 0.099926 2.554879
C 15.319676 0.338975 3.352385
C 15.335032 -0.006106 4.720810
C 14.215809 -0.709170 5.302167
C 13.090307 -0.997759 4.521281
C 11.965212 -1.655277 5.090736
H 5.034758 -2.599716 5.082972
H 4.912034 -1.439613 2.895341
H 7.495073 -0.241097 3.414146
H 5.997170 -0.022127 1.318076
H 6.976707 -1.331897 0.635827
H 8.137041 1.318846 1.592656
H 8.250271 0.515811 0.001119
H 9.477205 -0.270463 -1.294193
H 11.063130 -1.038407 -1.457930
H 11.071090 1.383210 -2.263369
H 10.529131 1.865996 -0.653840
H 13.174585 0.634185 -1.507434
H 12.941156 2.224688 -0.785340
H 14.901601 2.257441 0.501662
H 15.381230 0.856440 -0.453398
H 17.175251 0.336009 0.871013
H 17.106282 2.071441 1.123881
H 18.485689 1.503027 3.081662
H 18.453689 1.044187 5.502560
H 16.326672 1.007820 7.480773
H 17.514875 -0.261491 7.249169
H 16.012242 -1.973070 7.530453
H 15.207257 -0.759458 8.505964
H 13.296527 -2.228297 8.182760
H 11.005575 -2.916672 8.121282
H 8.605632 -3.329717 8.167089
H 6.399249 -2.972442 7.133191
H 7.994621 -3.063462 2.473685
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.186985 -4.264706 8.628412
1 C 6.0000 0 12.011 11.046074 -3.019619 6.450042
2 C 6.0000 0 12.011 13.425655 -2.028260 5.285595
3 C 6.0000 0 12.011 13.152958 -1.005659 2.612910
4 C 6.0000 0 12.011 15.425792 0.678731 2.040365
5 C 6.0000 0 12.011 17.675218 -1.057962 2.491180
6 C 6.0000 0 12.011 19.890490 -0.599774 1.056873
7 C 6.0000 0 12.011 19.857711 -0.478804 -1.774046
8 C 6.0000 0 12.011 21.014361 2.130165 -2.271918
9 C 6.0000 0 12.011 23.795939 2.253992 -1.438298
10 C 6.0000 0 12.011 24.264887 0.998658 1.055840
11 C 6.0000 0 12.011 26.618455 0.867224 2.278353
12 C 6.0000 0 12.011 28.768877 2.290657 1.070480
13 C 6.0000 0 12.011 31.298413 2.154670 2.452237
14 C 6.0000 0 12.011 31.130109 1.643423 5.231276
15 C 6.0000 0 12.011 33.252872 2.077621 6.698831
16 C 6.0000 0 12.011 33.219090 1.589359 9.261986
17 C 6.0000 0 12.011 31.109052 0.534015 10.390598
18 C 6.0000 0 12.011 31.182381 0.092194 13.191801
19 C 6.0000 0 12.011 29.315329 -1.886373 14.143818
20 C 6.0000 0 12.011 26.992612 -2.205100 12.542137
21 C 6.0000 0 12.011 25.002030 -3.488009 13.556375
22 C 6.0000 0 12.011 22.742556 -3.894091 12.199498
23 C 6.0000 0 12.011 20.650161 -4.924892 13.397698
24 C 6.0000 0 12.011 18.338048 -5.076125 12.159305
25 C 6.0000 0 12.011 16.103448 -5.670139 13.495777
26 C 6.0000 0 12.011 13.802383 -5.363943 12.389965
27 C 6.0000 0 12.011 13.617336 -4.699288 9.822493
28 C 6.0000 0 12.011 15.809844 -4.441005 8.386151
29 C 6.0000 0 12.011 18.190485 -4.452128 9.539963
30 C 6.0000 0 12.011 20.368029 -3.544635 8.233354
31 C 6.0000 0 12.011 20.196916 -2.694354 5.689369
32 C 6.0000 0 12.011 17.888304 -2.866643 4.394641
33 C 6.0000 0 12.011 15.527480 -3.964089 5.586293
34 C 6.0000 0 12.011 22.320676 -1.260268 4.653641
35 C 6.0000 0 12.011 22.166011 -0.045389 2.262214
36 C 6.0000 0 12.011 24.602253 -1.054746 5.969532
37 C 6.0000 0 12.011 26.707204 0.188833 4.828022
38 C 6.0000 0 12.011 28.949991 0.640570 6.335089
39 C 6.0000 0 12.011 28.979011 -0.011539 8.921039
40 C 6.0000 0 12.011 26.863986 -1.340137 10.019644
41 C 6.0000 0 12.011 24.737095 -1.885491 8.543983
42 C 6.0000 0 12.011 22.610974 -3.128019 9.620097
43 H 1.0000 0 1.008 9.514314 -4.912751 9.605425
44 H 1.0000 0 1.008 9.282399 -2.720475 5.471402
45 H 1.0000 0 1.008 14.163635 -0.455607 6.451801
46 H 1.0000 0 1.008 11.333009 -0.041814 2.490802
47 H 1.0000 0 1.008 13.184066 -2.516921 1.201538
48 H 1.0000 0 1.008 15.376780 2.492257 3.009683
49 H 1.0000 0 1.008 15.590753 0.974741 0.002114
50 H 1.0000 0 1.008 17.909321 -0.511101 -2.445670
51 H 1.0000 0 1.008 20.906285 -1.962304 -2.755089
52 H 1.0000 0 1.008 20.921328 2.613887 -4.277147
53 H 1.0000 0 1.008 19.897174 3.526221 -1.235579
54 H 1.0000 0 1.008 24.896357 1.198436 -2.848638
55 H 1.0000 0 1.008 24.455240 4.204051 -1.484077
56 H 1.0000 0 1.008 28.159944 4.265946 0.948004
57 H 1.0000 0 1.008 29.066312 1.618438 -0.856798
58 H 1.0000 0 1.008 32.456520 0.634966 1.645976
59 H 1.0000 0 1.008 32.326188 3.914456 2.123828
60 H 1.0000 0 1.008 34.932889 2.840310 5.823497
61 H 1.0000 0 1.008 34.872418 1.973227 10.398332
62 H 1.0000 0 1.008 30.852940 1.904505 14.136612
63 H 1.0000 0 1.008 33.098317 -0.494145 13.698943
64 H 1.0000 0 1.008 30.258751 -3.728561 14.230494
65 H 1.0000 0 1.008 28.737550 -1.435167 16.073942
66 H 1.0000 0 1.008 25.126794 -4.210872 15.463175
67 H 1.0000 0 1.008 20.797523 -5.511711 15.346999
68 H 1.0000 0 1.008 16.262287 -6.292254 15.433562
69 H 1.0000 0 1.008 12.092828 -5.617102 13.479778
70 H 1.0000 0 1.008 15.107643 -5.789104 4.674588
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:41.926
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.88016807700173
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4026852 -0.108403E+03 0.919E-02 1.10 0.0 T
2 -108.4026340 0.511829E-04 0.631E-02 1.09 1.0 T
3 -108.4023420 0.292052E-03 0.691E-02 1.10 1.0 T
4 -108.4027206 -0.378619E-03 0.637E-03 1.09 1.9 T
5 -108.4027233 -0.268690E-05 0.244E-03 1.09 4.9 T
6 -108.4027237 -0.431350E-06 0.841E-04 1.09 14.1 T
7 -108.4027237 -0.117229E-07 0.509E-04 1.09 23.3 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6519937 -17.7417
... ... ... ...
94 2.0000 -0.3826387 -10.4121
95 2.0000 -0.3800451 -10.3416
96 2.0000 -0.3749602 -10.2032
97 2.0000 -0.3662506 -9.9662
98 2.0000 -0.3630199 -9.8783
99 2.0000 -0.3467964 -9.4368
100 2.0000 -0.3240329 -8.8174 (HOMO)
101 -0.2838337 -7.7235 (LUMO)
102 -0.2465279 -6.7084
103 -0.2437192 -6.6319
104 -0.2300187 -6.2591
105 -0.2275405 -6.1917
... ... ...
200 0.7537577 20.5108
-------------------------------------------------------------
HL-Gap 0.0401993 Eh 1.0939 eV
Fermi-level -0.3039333 Eh -8.2704 eV
SCC (total) 0 d, 0 h, 0 min, 0.149 sec
SCC setup ... 0 min, 0.001 sec ( 0.568%)
Dispersion ... 0 min, 0.002 sec ( 1.004%)
classical contributions ... 0 min, 0.000 sec ( 0.244%)
integral evaluation ... 0 min, 0.021 sec ( 13.772%)
iterations ... 0 min, 0.052 sec ( 35.034%)
molecular gradient ... 0 min, 0.073 sec ( 48.812%)
printout ... 0 min, 0.001 sec ( 0.556%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.484838879121 Eh ::
:: gradient norm 0.126009297276 Eh/a0 ::
:: HOMO-LUMO gap 1.093877755588 eV ::
::.................................................::
:: SCC energy -108.402723728670 Eh ::
:: -> isotropic ES 0.005876982371 Eh ::
:: -> anisotropic ES 0.012223338070 Eh ::
:: -> anisotropic XC 0.047779758606 Eh ::
:: -> dispersion -0.113591492940 Eh ::
:: repulsion energy 1.917821051564 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.484838879121 Eh |
| GRADIENT NORM 0.126009297276 Eh/α |
| HOMO-LUMO GAP 1.093877755588 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:42.104
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.179 sec
* cpu-time: 0 d, 0 h, 0 min, 0.178 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.150 sec
* cpu-time: 0 d, 0 h, 0 min, 0.149 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.484838879120
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.484838879 Eh
Current gradient norm .... 0.126009297 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 .... 0.012213973
Lowest eigenvalues of augmented Hessian:
-1.339183345 -0.033033078 0.001842260 0.007149854 0.008647111
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 2.093197175
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0483708477 RMS(Int)= 0.3875589652
Iter 1: RMS(Cart)= 0.0008837461 RMS(Int)= 0.0003261995
Iter 2: RMS(Cart)= 0.0000355697 RMS(Int)= 0.0000116259
Iter 3: RMS(Cart)= 0.0000015775 RMS(Int)= 0.0000005874
Iter 4: RMS(Cart)= 0.0000000716 RMS(Int)= 0.0000000255
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0059068850 0.0000050000 NO
RMS gradient 0.0040556036 0.0001000000 NO
MAX gradient 0.0278924482 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0860973522 0.0040000000 NO
........................................................
Max(Bonds) 0.0132 Max(Angles) 0.84
Max(Dihed) 4.93 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) 1.3298 -0.000947 0.0008 1.3307
2. B(C 2,C 1) 1.4968 0.000745 0.0002 1.4971
3. B(C 3,C 2) 1.5212 -0.002325 -0.0000 1.5212
4. B(C 4,C 3) 1.5274 0.003384 0.0008 1.5282
5. B(C 5,C 4) 1.5226 0.000743 0.0034 1.5260
6. B(C 6,C 5) 1.4174 -0.002414 -0.0132 1.4043
7. B(C 7,C 6) 1.4995 -0.005378 0.0051 1.5047
8. B(C 8,C 7) 1.5330 -0.001271 -0.0000 1.5330
9. B(C 9,C 8) 1.5380 0.004367 -0.0018 1.5363
10. B(C 10,C 9) 1.4983 -0.003120 0.0009 1.4992
11. B(C 11,C 10) 1.4052 0.021691 -0.0058 1.3994
12. B(C 12,C 11) 1.5069 0.001972 -0.0006 1.5063
13. B(C 13,C 12) 1.5270 -0.000106 0.0001 1.5271
14. B(C 14,C 13) 1.4979 -0.001145 0.0001 1.4980
15. B(C 15,C 14) 1.3848 0.004143 -0.0014 1.3835
16. B(C 16,C 15) 1.3809 -0.005530 0.0015 1.3824
17. B(C 17,C 16) 1.3840 0.003219 -0.0012 1.3828
18. B(C 18,C 17) 1.5012 -0.000691 0.0000 1.5012
19. B(C 19,C 18) 1.5252 -0.001176 -0.0004 1.5248
20. B(C 20,C 19) 1.5025 -0.000391 -0.0003 1.5022
21. B(C 21,C 20) 1.3633 -0.000277 -0.0008 1.3625
22. B(C 22,C 21) 1.4112 -0.004734 0.0021 1.4132
23. B(C 23,C 22) 1.3877 0.000649 -0.0005 1.3872
24. B(C 24,C 23) 1.3903 -0.003964 0.0011 1.3913
25. B(C 25,C 24) 1.4133 -0.000250 0.0006 1.4139
26. B(C 26,C 25) 1.3607 -0.000641 0.0003 1.3610
27. B(C 27,C 26) 1.4068 -0.000472 0.0008 1.4077
28. B(C 27,C 0) 1.4513 -0.001354 0.0006 1.4519
29. B(C 28,C 27) 1.3937 0.001147 -0.0023 1.3914
30. B(C 29,C 28) 1.4000 -0.004943 0.0028 1.4028
31. B(C 29,C 24) 1.4270 0.000000 -0.0003 1.4267
32. B(C 30,C 29) 1.4271 0.003236 -0.0022 1.4248
33. B(C 31,C 30) 1.4223 -0.005479 0.0061 1.4284
34. B(C 32,C 31) 1.4036 -0.015781 -0.0006 1.4030
35. B(C 32,C 5) 1.3940 -0.006966 0.0047 1.3988
36. B(C 33,C 32) 1.5151 -0.001886 -0.0031 1.5120
37. B(C 33,C 28) 1.5104 -0.002844 -0.0008 1.5095
38. B(C 33,C 2) 1.5205 -0.004854 0.0006 1.5211
39. B(C 34,C 31) 1.4626 0.027892 -0.0041 1.4586
40. B(C 35,C 34) 1.4218 -0.005863 -0.0012 1.4206
41. B(C 35,C 10) 1.3951 -0.012881 0.0030 1.3981
42. B(C 35,C 6) 1.3939 -0.002773 0.0032 1.3971
43. B(C 36,C 34) 1.3980 -0.008192 0.0033 1.4014
44. B(C 37,C 36) 1.4278 0.011002 -0.0038 1.4240
45. B(C 37,C 11) 1.3970 -0.013774 0.0035 1.4004
46. B(C 38,C 37) 1.4497 0.008682 -0.0026 1.4471
47. B(C 38,C 14) 1.3978 -0.004762 0.0016 1.3994
48. B(C 39,C 38) 1.4113 -0.003748 0.0007 1.4120
49. B(C 39,C 17) 1.3995 -0.003342 0.0015 1.4010
50. B(C 40,C 39) 1.4439 0.007797 -0.0020 1.4419
51. B(C 40,C 20) 1.4128 -0.003811 0.0025 1.4153
52. B(C 41,C 40) 1.3999 0.000046 -0.0012 1.3987
53. B(C 41,C 36) 1.4333 0.005611 -0.0014 1.4319
54. B(C 42,C 41) 1.4221 0.003042 0.0012 1.4234
55. B(C 42,C 30) 1.4128 0.001497 -0.0020 1.4108
56. B(C 42,C 22) 1.4256 0.000601 0.0002 1.4258
57. B(H 43,C 0) 1.0809 0.000005 -0.0001 1.0808
58. B(H 44,C 1) 1.0790 -0.000298 0.0001 1.0792
59. B(H 45,C 2) 1.1072 0.000654 0.0000 1.1072
60. B(H 46,C 3) 1.0917 -0.001321 0.0002 1.0919
61. B(H 47,C 3) 1.0944 0.000970 -0.0004 1.0940
62. B(H 48,C 4) 1.0885 0.004023 -0.0011 1.0874
63. B(H 49,C 4) 1.0934 -0.000859 -0.0015 1.0919
64. B(H 50,C 7) 1.0907 -0.000896 -0.0003 1.0904
65. B(H 51,C 7) 1.0926 0.003356 -0.0008 1.0918
66. B(H 52,C 8) 1.0927 -0.001304 0.0004 1.0931
67. B(H 53,C 8) 1.0936 0.000874 -0.0005 1.0931
68. B(H 54,C 9) 1.0991 -0.000110 0.0005 1.0996
69. B(H 55,C 9) 1.0896 -0.000922 0.0003 1.0898
70. B(H 56,C 12) 1.0957 -0.000072 -0.0000 1.0957
71. B(H 57,C 12) 1.0915 -0.000971 0.0005 1.0921
72. B(H 58,C 13) 1.0974 0.000326 -0.0001 1.0973
73. B(H 59,C 13) 1.0923 -0.000296 0.0002 1.0925
74. B(H 60,C 15) 1.0807 -0.000199 0.0002 1.0808
75. B(H 61,C 16) 1.0809 -0.000085 0.0000 1.0809
76. B(H 62,C 18) 1.0955 -0.000074 0.0002 1.0957
77. B(H 63,C 18) 1.0937 0.000120 -0.0001 1.0936
78. B(H 64,C 19) 1.0962 -0.000019 0.0003 1.0965
79. B(H 65,C 19) 1.0926 0.000075 -0.0002 1.0924
80. B(H 66,C 21) 1.0811 -0.000237 0.0001 1.0812
81. B(H 67,C 23) 1.0801 -0.000314 0.0002 1.0803
82. B(H 68,C 25) 1.0803 -0.000107 0.0000 1.0803
83. B(H 69,C 26) 1.0812 0.000042 -0.0001 1.0811
84. B(H 70,C 33) 1.1022 0.001059 -0.0004 1.1017
85. A(C 1,C 0,C 27) 120.37 -0.000250 -0.07 120.30
86. A(C 27,C 0,H 43) 117.85 0.000287 0.02 117.87
87. A(C 1,C 0,H 43) 121.73 -0.000123 0.07 121.79
88. A(C 0,C 1,C 2) 118.90 0.000825 0.01 118.91
89. A(C 0,C 1,H 44) 122.49 -0.000132 -0.05 122.45
90. A(C 2,C 1,H 44) 118.60 -0.000673 0.03 118.63
91. A(C 33,C 2,H 45) 100.96 0.000815 -0.08 100.88
92. A(C 3,C 2,C 33) 113.98 0.000093 -0.19 113.78
93. A(C 1,C 2,H 45) 109.31 0.001077 -0.15 109.17
94. A(C 1,C 2,C 33) 109.64 -0.002711 0.38 110.03
95. A(C 1,C 2,C 3) 115.32 0.004472 -0.01 115.30
96. A(C 3,C 2,H 45) 106.52 -0.004233 -0.00 106.51
97. A(C 2,C 3,C 4) 108.50 0.003541 -0.09 108.41
98. A(C 4,C 3,H 46) 114.22 -0.002919 0.04 114.26
99. A(C 2,C 3,H 47) 111.91 -0.001101 0.15 112.06
100. A(C 4,C 3,H 47) 106.21 0.000242 -0.07 106.15
101. A(C 2,C 3,H 46) 107.75 -0.000714 -0.05 107.71
102. A(H 46,C 3,H 47) 108.32 0.000878 0.03 108.35
103. A(C 3,C 4,H 48) 113.72 0.001554 0.03 113.75
104. A(C 3,C 4,H 49) 110.01 0.002523 -0.28 109.73
105. A(C 5,C 4,H 48) 118.49 0.012768 -0.33 118.16
106. A(C 3,C 4,C 5) 103.43 -0.010859 0.48 103.92
107. A(H 48,C 4,H 49) 109.91 0.000785 -0.34 109.57
108. A(C 5,C 4,H 49) 100.29 -0.008214 0.44 100.73
109. A(C 4,C 5,C 6) 117.35 -0.010073 0.29 117.64
110. A(C 4,C 5,C 32) 126.22 0.003025 -0.68 125.53
111. A(C 6,C 5,C 32) 115.94 0.006849 0.59 116.53
112. A(C 7,C 6,C 35) 117.27 0.000174 -0.60 116.67
113. A(C 5,C 6,C 35) 120.36 0.010107 0.05 120.41
114. A(C 5,C 6,C 7) 122.19 -0.010438 -0.02 122.17
115. A(C 6,C 7,H 51) 115.99 0.010379 -0.44 115.55
116. A(C 8,C 7,H 50) 109.60 0.001415 0.11 109.72
117. A(C 6,C 7,H 50) 109.62 -0.000789 0.26 109.89
118. A(C 6,C 7,C 8) 101.86 -0.012778 0.56 102.42
119. A(H 50,C 7,H 51) 108.30 -0.001889 -0.32 107.98
120. A(C 8,C 7,H 51) 111.26 0.003123 -0.14 111.12
121. A(C 7,C 8,C 9) 111.79 0.006251 -0.66 111.13
122. A(C 9,C 8,H 52) 108.16 -0.000934 -0.09 108.08
123. A(C 7,C 8,H 52) 111.09 -0.004635 0.29 111.39
124. A(C 9,C 8,H 53) 110.17 -0.001910 0.32 110.49
125. A(H 52,C 8,H 53) 107.72 0.001128 0.10 107.82
126. A(C 7,C 8,H 53) 107.84 -0.000091 0.05 107.89
127. A(C 8,C 9,H 55) 109.90 0.002755 0.21 110.11
128. A(C 10,C 9,H 55) 112.73 0.001030 0.06 112.80
129. A(C 8,C 9,C 10) 113.10 -0.002566 -0.08 113.01
130. A(C 10,C 9,H 54) 106.56 0.001401 -0.09 106.47
131. A(C 8,C 9,H 54) 106.90 -0.003130 -0.09 106.80
132. A(H 54,C 9,H 55) 107.25 0.000338 -0.02 107.23
133. A(C 11,C 10,C 35) 118.38 -0.003999 0.08 118.46
134. A(C 9,C 10,C 35) 116.54 -0.009139 0.34 116.88
135. A(C 9,C 10,C 11) 125.05 0.013076 -0.29 124.76
136. A(C 10,C 11,C 37) 119.16 -0.003752 0.00 119.16
137. A(C 12,C 11,C 37) 120.85 -0.000517 0.09 120.93
138. A(C 10,C 11,C 12) 116.70 0.002818 -0.27 116.43
139. A(H 56,C 12,H 57) 107.34 0.000927 -0.11 107.23
140. A(C 13,C 12,H 57) 107.80 -0.001572 0.01 107.81
141. A(C 11,C 12,C 13) 115.81 0.000604 0.16 115.96
142. A(C 11,C 12,H 57) 110.02 0.001242 -0.14 109.88
143. A(C 13,C 12,H 56) 109.33 -0.000280 0.05 109.38
144. A(C 11,C 12,H 56) 106.25 -0.000841 0.02 106.27
145. A(C 12,C 13,C 14) 115.25 -0.000277 0.11 115.35
146. A(H 58,C 13,H 59) 106.55 -0.000024 -0.01 106.54
147. A(C 12,C 13,H 59) 108.67 -0.000199 -0.04 108.63
148. A(C 14,C 13,H 59) 109.86 0.000571 -0.07 109.79
149. A(C 14,C 13,H 58) 106.41 -0.000330 0.03 106.44
150. A(C 12,C 13,H 58) 109.75 0.000281 -0.02 109.73
151. A(C 13,C 14,C 15) 118.19 -0.000274 -0.02 118.17
152. A(C 15,C 14,C 38) 119.88 0.000694 -0.00 119.88
153. A(C 13,C 14,C 38) 121.86 -0.000395 0.04 121.90
154. A(C 14,C 15,C 16) 120.62 -0.001164 0.05 120.67
155. A(C 16,C 15,H 60) 120.10 0.000776 -0.05 120.05
156. A(C 14,C 15,H 60) 119.27 0.000383 -0.01 119.26
157. A(C 15,C 16,H 61) 120.05 0.000837 -0.06 120.00
158. A(C 17,C 16,H 61) 119.26 -0.000055 0.07 119.33
159. A(C 15,C 16,C 17) 120.65 -0.000790 -0.00 120.65
160. A(C 18,C 17,C 39) 122.51 0.001655 -0.25 122.26
161. A(C 16,C 17,C 39) 119.55 0.000565 -0.00 119.55
162. A(C 16,C 17,C 18) 117.91 -0.002219 0.25 118.16
163. A(C 19,C 18,H 62) 110.31 0.000671 -0.07 110.24
164. A(C 19,C 18,H 63) 108.95 -0.000201 0.03 108.98
165. A(H 62,C 18,H 63) 106.49 -0.000188 0.11 106.60
166. A(C 17,C 18,H 63) 108.09 -0.000100 0.11 108.19
167. A(C 17,C 18,H 62) 108.07 -0.000097 0.17 108.24
168. A(C 17,C 18,C 19) 114.60 -0.000106 -0.32 114.29
169. A(C 20,C 19,H 65) 108.84 0.000496 0.06 108.91
170. A(C 20,C 19,H 64) 107.24 -0.000336 0.13 107.37
171. A(C 18,C 19,C 20) 114.88 -0.000350 -0.25 114.62
172. A(C 18,C 19,H 64) 109.23 0.000159 -0.02 109.21
173. A(H 64,C 19,H 65) 106.42 -0.000344 0.17 106.59
174. A(C 18,C 19,H 65) 109.88 0.000352 -0.07 109.81
175. A(C 19,C 20,C 21) 117.77 -0.003859 0.37 118.13
176. A(C 21,C 20,C 40) 119.74 0.001495 -0.05 119.69
177. A(C 19,C 20,C 40) 122.41 0.002355 -0.32 122.09
178. A(C 20,C 21,C 22) 122.02 -0.000225 -0.03 121.99
179. A(C 22,C 21,H 66) 118.21 0.000418 -0.03 118.18
180. A(C 20,C 21,H 66) 119.77 -0.000195 0.06 119.82
181. A(C 21,C 22,C 23) 120.23 -0.003579 0.16 120.38
182. A(C 23,C 22,C 42) 120.68 0.003243 -0.15 120.53
183. A(C 21,C 22,C 42) 119.03 0.000308 0.01 119.04
184. A(C 22,C 23,C 24) 120.63 -0.000999 0.07 120.70
185. A(C 24,C 23,H 67) 119.81 0.000730 -0.00 119.81
186. A(C 22,C 23,H 67) 119.46 0.000202 0.07 119.52
187. A(C 23,C 24,C 29) 119.52 -0.000301 -0.09 119.43
188. A(C 23,C 24,C 25) 120.88 -0.000530 0.13 121.02
189. A(C 25,C 24,C 29) 119.46 0.000749 -0.02 119.43
190. A(C 24,C 25,C 26) 120.47 -0.000726 0.04 120.51
191. A(C 26,C 25,H 68) 120.94 0.000239 -0.01 120.93
192. A(C 24,C 25,H 68) 118.54 0.000440 -0.01 118.52
193. A(C 25,C 26,C 27) 120.49 -0.000250 -0.02 120.47
194. A(C 27,C 26,H 69) 119.20 0.000982 -0.07 119.13
195. A(C 25,C 26,H 69) 120.31 -0.000736 0.09 120.40
196. A(C 26,C 27,C 28) 119.55 -0.000693 0.02 119.58
197. A(C 0,C 27,C 28) 118.99 -0.003471 0.19 119.19
198. A(C 0,C 27,C 26) 121.45 0.004162 -0.20 121.25
199. A(C 29,C 28,C 33) 121.17 -0.003222 -0.33 120.84
200. A(C 27,C 28,C 33) 117.97 0.001883 0.31 118.28
201. A(C 27,C 28,C 29) 120.72 0.001151 0.06 120.78
202. A(C 28,C 29,C 30) 120.92 -0.001700 0.06 120.98
203. A(C 24,C 29,C 30) 120.28 0.002081 0.00 120.29
204. A(C 24,C 29,C 28) 118.28 -0.000686 -0.04 118.24
205. A(C 31,C 30,C 42) 119.72 -0.001997 0.03 119.75
206. A(C 29,C 30,C 42) 118.64 -0.001965 0.09 118.72
207. A(C 29,C 30,C 31) 120.91 0.003865 -0.14 120.76
208. A(C 32,C 31,C 34) 121.30 0.003717 -0.01 121.29
209. A(C 30,C 31,C 34) 118.03 0.000950 -0.09 117.94
210. A(C 30,C 31,C 32) 119.79 -0.004964 0.06 119.85
211. A(C 31,C 32,C 33) 122.64 0.006257 -0.29 122.35
212. A(C 5,C 32,C 33) 119.81 0.004411 0.84 120.65
213. A(C 5,C 32,C 31) 112.24 -0.013721 0.08 112.32
214. A(C 28,C 33,C 32) 113.00 -0.000089 0.27 113.27
215. A(C 2,C 33,C 32) 107.54 -0.003851 -0.32 107.22
216. A(C 2,C 33,C 28) 106.71 -0.001234 0.13 106.84
217. A(C 32,C 33,H 70) 108.66 -0.000869 -0.11 108.54
218. A(C 28,C 33,H 70) 107.63 0.001624 -0.14 107.49
219. A(C 2,C 33,H 70) 113.40 0.004550 0.19 113.59
220. A(C 35,C 34,C 36) 117.25 -0.003510 0.08 117.33
221. A(C 31,C 34,C 36) 121.15 -0.002780 0.00 121.15
222. A(C 31,C 34,C 35) 121.59 0.006310 -0.06 121.53
223. A(C 10,C 35,C 34) 122.72 0.008355 -0.10 122.62
224. A(C 6,C 35,C 34) 111.21 -0.020100 0.42 111.64
225. A(C 6,C 35,C 10) 124.17 0.010983 -0.03 124.14
226. A(C 37,C 36,C 41) 120.31 -0.001466 -0.02 120.29
227. A(C 34,C 36,C 41) 119.51 -0.000983 0.08 119.59
228. A(C 34,C 36,C 37) 119.93 0.002197 -0.08 119.85
229. A(C 36,C 37,C 38) 118.81 -0.001165 0.15 118.96
230. A(C 11,C 37,C 38) 121.09 0.001610 -0.11 120.99
231. A(C 11,C 37,C 36) 120.05 -0.000484 -0.02 120.04
232. A(C 37,C 38,C 39) 120.13 0.000266 -0.08 120.05
233. A(C 14,C 38,C 39) 119.28 0.000563 -0.04 119.23
234. A(C 14,C 38,C 37) 120.56 -0.000852 0.14 120.69
235. A(C 38,C 39,C 40) 120.07 0.000967 -0.07 120.00
236. A(C 17,C 39,C 40) 120.07 -0.001109 0.07 120.14
237. A(C 17,C 39,C 38) 119.81 0.000123 0.00 119.81
238. A(C 39,C 40,C 41) 119.93 0.001602 0.03 119.96
239. A(C 20,C 40,C 41) 119.93 0.000528 0.01 119.94
240. A(C 20,C 40,C 39) 120.05 -0.002138 -0.04 120.01
241. A(C 40,C 41,C 42) 120.53 -0.002278 0.03 120.56
242. A(C 36,C 41,C 42) 118.88 0.002398 -0.02 118.86
243. A(C 36,C 41,C 40) 120.46 -0.000195 -0.02 120.44
244. A(C 30,C 42,C 41) 121.93 0.002155 -0.01 121.92
245. A(C 22,C 42,C 41) 118.44 0.000060 -0.07 118.37
246. A(C 22,C 42,C 30) 119.60 -0.002233 0.07 119.67
247. D(C 2,C 1,C 0,C 27) -1.34 0.000428 -0.56 -1.90
248. D(H 44,C 1,C 0,C 27) 177.67 0.001792 -0.65 177.02
249. D(H 44,C 1,C 0,H 43) -4.98 -0.000435 -0.13 -5.12
250. D(C 2,C 1,C 0,H 43) 176.01 -0.001799 -0.05 175.96
251. D(C 3,C 2,C 1,H 44) -8.41 0.003375 0.07 -8.34
252. D(C 33,C 2,C 1,C 0) 40.39 0.003176 -0.11 40.28
253. D(C 33,C 2,C 1,H 44) -138.66 0.001861 -0.02 -138.69
254. D(H 45,C 2,C 1,H 44) 111.53 0.001717 -0.05 111.48
255. D(H 45,C 2,C 1,C 0) -69.42 0.003032 -0.13 -69.56
256. D(C 3,C 2,C 1,C 0) 170.64 0.004690 -0.02 170.63
257. D(H 46,C 3,C 2,C 33) 165.47 -0.003757 -0.61 164.86
258. D(C 4,C 3,C 2,C 33) -70.37 -0.005589 -0.65 -71.03
259. D(C 4,C 3,C 2,C 1) 161.50 -0.005937 -1.04 160.46
260. D(H 47,C 3,C 2,C 33) 46.50 -0.003733 -0.71 45.79
261. D(H 46,C 3,C 2,C 1) 37.35 -0.004106 -1.00 36.35
262. D(H 47,C 3,C 2,H 45) 156.91 -0.005190 -0.91 156.00
263. D(C 4,C 3,C 2,H 45) 40.04 -0.007045 -0.86 39.19
264. D(H 47,C 3,C 2,C 1) -81.63 -0.004082 -1.10 -82.73
265. D(H 46,C 3,C 2,H 45) -84.11 -0.005214 -0.81 -84.92
266. D(H 48,C 4,C 3,C 2) -73.27 -0.004368 -0.20 -73.47
267. D(C 5,C 4,C 3,C 2) 56.56 0.004720 -0.26 56.30
268. D(H 48,C 4,C 3,H 47) 166.26 -0.005093 -0.29 165.97
269. D(H 49,C 4,C 3,C 2) 162.97 -0.008485 0.34 163.30
270. D(H 49,C 4,C 3,H 46) -76.83 -0.008756 0.24 -76.59
271. D(H 49,C 4,C 3,H 47) 42.49 -0.009210 0.25 42.75
272. D(C 5,C 4,C 3,H 46) 176.77 0.004449 -0.36 176.41
273. D(C 5,C 4,C 3,H 47) -63.91 0.003994 -0.35 -64.26
274. D(H 48,C 4,C 3,H 46) 46.94 -0.004639 -0.30 46.64
275. D(C 6,C 5,C 4,H 48) -82.80 -0.000895 -0.78 -83.58
276. D(C 6,C 5,C 4,H 49) 36.69 0.000702 -1.08 35.60
277. D(C 6,C 5,C 4,C 3) 150.32 -0.002674 -1.00 149.32
278. D(C 32,C 5,C 4,H 48) 88.78 -0.002118 2.34 91.13
279. D(C 32,C 5,C 4,H 49) -151.73 -0.000521 2.04 -149.69
280. D(C 32,C 5,C 4,C 3) -38.10 -0.003897 2.13 -35.97
281. D(C 35,C 6,C 5,C 4) 120.40 -0.019796 4.01 124.41
282. D(C 35,C 6,C 5,C 32) -52.05 -0.018553 1.46 -50.59
283. D(C 7,C 6,C 5,C 4) -54.54 -0.017662 4.93 -49.61
284. D(C 7,C 6,C 5,C 32) 133.00 -0.016419 2.38 135.39
285. D(H 51,C 7,C 6,C 35) 70.19 -0.001535 0.85 71.03
286. D(H 50,C 7,C 6,C 5) 8.28 0.001425 -0.70 7.58
287. D(C 8,C 7,C 6,C 35) -50.78 -0.002098 0.85 -49.93
288. D(C 8,C 7,C 6,C 5) 124.31 -0.003668 -0.15 124.16
289. D(H 51,C 7,C 6,C 5) -114.72 -0.003105 -0.15 -114.87
290. D(H 50,C 7,C 6,C 35) -166.81 0.002995 0.30 -166.52
291. D(H 53,C 8,C 7,H 51) -179.62 -0.003594 1.07 -178.55
292. D(H 53,C 8,C 7,H 50) 60.63 -0.004139 1.49 62.12
293. D(H 52,C 8,C 7,H 51) 62.55 -0.002276 0.75 63.30
294. D(H 52,C 8,C 7,C 6) -173.24 0.003876 0.51 -172.74
295. D(H 52,C 8,C 7,H 50) -57.20 -0.002821 1.17 -56.03
296. D(C 9,C 8,C 7,H 51) -58.37 -0.002159 1.11 -57.26
297. D(H 53,C 8,C 7,C 6) -55.41 0.002558 0.83 -54.58
298. D(C 9,C 8,C 7,H 50) -178.13 -0.002704 1.53 -176.60
299. D(C 9,C 8,C 7,C 6) 65.83 0.003993 0.87 66.70
300. D(H 55,C 9,C 8,H 53) -49.53 -0.001564 -2.07 -51.59
301. D(H 55,C 9,C 8,C 7) -169.41 -0.004249 -1.93 -171.34
302. D(H 55,C 9,C 8,H 52) 67.97 -0.001824 -1.81 66.16
303. D(H 54,C 9,C 8,H 52) -48.11 -0.001915 -1.84 -49.94
304. D(H 54,C 9,C 8,H 53) -165.61 -0.001656 -2.09 -167.70
305. D(C 10,C 9,C 8,H 53) 77.43 0.000045 -1.87 75.56
306. D(H 54,C 9,C 8,C 7) 74.51 -0.004340 -1.96 72.55
307. D(C 10,C 9,C 8,H 52) -165.07 -0.000214 -1.61 -166.69
308. D(C 10,C 9,C 8,C 7) -42.46 -0.002639 -1.74 -44.19
309. D(C 11,C 10,C 9,C 8) -178.99 -0.003807 1.75 -177.24
310. D(C 11,C 10,C 9,H 54) 63.85 0.000545 1.97 65.82
311. D(C 35,C 10,C 9,H 55) 124.51 -0.003611 1.89 126.40
312. D(C 35,C 10,C 9,C 8) -0.94 -0.006106 1.63 0.69
313. D(C 11,C 10,C 9,H 55) -53.54 -0.001311 2.02 -51.53
314. D(C 35,C 10,C 9,H 54) -118.10 -0.001754 1.85 -116.25
315. D(C 37,C 11,C 10,C 35) -13.03 -0.002081 -0.50 -13.53
316. D(C 37,C 11,C 10,C 9) 164.99 -0.004502 -0.60 164.39
317. D(C 12,C 11,C 10,C 35) -172.71 0.002285 -0.51 -173.22
318. D(C 12,C 11,C 10,C 9) 5.31 -0.000136 -0.61 4.71
319. D(H 57,C 12,C 11,C 37) 142.31 0.000289 -0.90 141.40
320. D(H 57,C 12,C 11,C 10) -58.39 -0.004837 -0.85 -59.24
321. D(H 56,C 12,C 11,C 37) -101.81 0.001541 -1.09 -102.90
322. D(H 56,C 12,C 11,C 10) 57.50 -0.003585 -1.04 56.46
323. D(C 13,C 12,C 11,C 37) 19.79 0.000940 -0.92 18.87
324. D(C 13,C 12,C 11,C 10) 179.10 -0.004186 -0.87 178.23
325. D(H 59,C 13,C 12,H 56) -28.95 -0.000806 1.37 -27.58
326. D(H 58,C 13,C 12,H 57) -28.72 -0.000736 1.32 -27.41
327. D(H 58,C 13,C 12,H 56) -145.10 -0.000820 1.42 -143.69
328. D(H 58,C 13,C 12,C 11) 94.96 0.000077 1.25 96.21
329. D(H 59,C 13,C 12,C 11) -148.89 0.000091 1.21 -147.68
330. D(C 14,C 13,C 12,H 57) -148.80 -0.000327 1.22 -147.58
331. D(C 14,C 13,C 12,H 56) 94.82 -0.000410 1.32 96.13
332. D(H 59,C 13,C 12,H 57) 87.43 -0.000722 1.27 88.70
333. D(C 14,C 13,C 12,C 11) -25.12 0.000486 1.15 -23.97
334. D(C 38,C 14,C 13,H 58) -103.92 -0.001737 -1.02 -104.94
335. D(C 38,C 14,C 13,H 59) 141.11 -0.001814 -0.99 140.12
336. D(C 15,C 14,C 13,H 58) 73.03 -0.001181 -0.86 72.17
337. D(C 15,C 14,C 13,H 59) -41.94 -0.001258 -0.83 -42.77
338. D(C 38,C 14,C 13,C 12) 17.97 -0.001800 -0.95 17.02
339. D(C 15,C 14,C 13,C 12) -165.08 -0.001244 -0.79 -165.87
340. D(H 60,C 15,C 14,C 38) 179.54 0.000151 -0.14 179.40
341. D(H 60,C 15,C 14,C 13) 2.53 -0.000359 -0.30 2.23
342. D(C 16,C 15,C 14,C 38) -1.66 -0.000079 -0.23 -1.89
343. D(C 16,C 15,C 14,C 13) -178.67 -0.000589 -0.39 -179.06
344. D(H 61,C 16,C 15,C 14) -178.65 -0.000182 0.08 -178.58
345. D(C 17,C 16,C 15,H 60) -177.83 -0.000169 -0.14 -177.96
346. D(C 17,C 16,C 15,C 14) 3.39 0.000067 -0.05 3.34
347. D(H 61,C 16,C 15,H 60) 0.13 -0.000419 -0.02 0.12
348. D(C 39,C 17,C 16,H 61) -178.81 0.000115 0.15 -178.66
349. D(C 39,C 17,C 16,C 15) -0.83 -0.000113 0.27 -0.56
350. D(C 18,C 17,C 16,H 61) 3.02 0.000039 0.10 3.12
351. D(C 18,C 17,C 16,C 15) -179.01 -0.000190 0.22 -178.78
352. D(H 63,C 18,C 17,C 39) 145.11 -0.000596 1.09 146.20
353. D(H 62,C 18,C 17,C 39) -100.01 -0.000917 1.36 -98.64
354. D(H 62,C 18,C 17,C 16) 78.11 -0.000862 1.42 79.53
355. D(H 63,C 18,C 17,C 16) -36.77 -0.000541 1.15 -35.63
356. D(C 19,C 18,C 17,C 39) 23.43 -0.000193 1.18 24.61
357. D(C 19,C 18,C 17,C 16) -158.46 -0.000138 1.24 -157.22
358. D(H 65,C 19,C 18,H 63) 88.82 0.000646 -1.36 87.46
359. D(H 65,C 19,C 18,C 17) -149.97 0.000294 -1.41 -151.38
360. D(H 64,C 19,C 18,H 63) -27.57 0.000769 -1.50 -29.08
361. D(H 64,C 19,C 18,H 62) -144.13 0.000732 -1.62 -145.75
362. D(H 64,C 19,C 18,C 17) 93.64 0.000418 -1.55 92.09
363. D(C 20,C 19,C 18,H 63) -148.08 0.001323 -1.50 -149.58
364. D(H 65,C 19,C 18,H 62) -27.74 0.000609 -1.47 -29.21
365. D(C 20,C 19,C 18,H 62) 95.36 0.001286 -1.62 93.75
366. D(C 20,C 19,C 18,C 17) -26.87 0.000972 -1.55 -28.42
367. D(C 40,C 20,C 19,H 65) 141.57 0.000232 0.99 142.56
368. D(C 40,C 20,C 19,H 64) -103.68 -0.000097 1.29 -102.40
369. D(C 40,C 20,C 19,C 18) 17.91 -0.000368 1.20 19.11
370. D(C 21,C 20,C 19,H 65) -41.63 0.000097 0.95 -40.69
371. D(C 21,C 20,C 19,H 64) 73.11 -0.000233 1.24 74.36
372. D(C 21,C 20,C 19,C 18) -165.29 -0.000504 1.16 -164.13
373. D(C 22,C 21,C 20,C 19) -179.76 -0.000783 0.18 -179.58
374. D(H 66,C 21,C 20,C 40) 177.72 -0.000643 0.10 177.82
375. D(H 66,C 21,C 20,C 19) 0.84 -0.000546 0.14 0.98
376. D(C 22,C 21,C 20,C 40) -2.88 -0.000879 0.14 -2.74
377. D(C 42,C 22,C 21,H 66) -175.22 0.000606 0.21 -175.02
378. D(C 42,C 22,C 21,C 20) 5.37 0.000843 0.17 5.53
379. D(C 23,C 22,C 21,H 66) 7.52 0.001170 0.24 7.76
380. D(C 23,C 22,C 21,C 20) -171.89 0.001407 0.20 -171.69
381. D(H 67,C 23,C 22,C 42) 179.32 0.000317 0.71 180.04
382. D(H 67,C 23,C 22,C 21) -3.46 -0.000342 0.69 -2.78
383. D(C 24,C 23,C 22,C 42) -4.31 -0.000884 0.12 -4.19
384. D(C 24,C 23,C 22,C 21) 172.90 -0.001543 0.10 173.00
385. D(C 29,C 24,C 23,H 67) -175.99 0.000027 -0.39 -176.38
386. D(C 29,C 24,C 23,C 22) 7.66 0.001252 0.17 7.82
387. D(C 25,C 24,C 23,H 67) 8.40 0.001245 -0.53 7.87
388. D(C 25,C 24,C 23,C 22) -167.96 0.002470 0.02 -167.93
389. D(H 68,C 25,C 24,C 29) 174.86 -0.000812 0.17 175.03
390. D(H 68,C 25,C 24,C 23) -9.52 -0.002075 0.31 -9.21
391. D(C 26,C 25,C 24,C 29) -7.75 -0.001957 0.47 -7.29
392. D(C 26,C 25,C 24,C 23) 167.86 -0.003220 0.61 168.47
393. D(H 69,C 26,C 25,H 68) 4.22 0.000742 0.04 4.26
394. D(H 69,C 26,C 25,C 24) -173.10 0.001910 -0.26 -173.36
395. D(C 27,C 26,C 25,H 68) -176.19 0.000144 0.26 -175.93
396. D(C 27,C 26,C 25,C 24) 6.50 0.001313 -0.04 6.45
397. D(C 28,C 27,C 26,H 69) -178.15 -0.000074 -0.17 -178.32
398. D(C 28,C 27,C 26,C 25) 2.25 0.000524 -0.39 1.86
399. D(C 0,C 27,C 26,H 69) 2.07 0.000838 -0.81 1.27
400. D(C 0,C 27,C 26,C 25) -177.52 0.001436 -1.03 -178.55
401. D(C 28,C 27,C 0,H 43) 165.05 0.000493 0.03 165.08
402. D(C 28,C 27,C 0,C 1) -17.50 -0.001660 0.53 -16.97
403. D(C 26,C 27,C 0,H 43) -15.17 -0.000407 0.67 -14.50
404. D(C 26,C 27,C 0,C 1) 162.28 -0.002560 1.17 163.45
405. D(C 33,C 28,C 27,C 26) 174.45 0.000706 -0.37 174.08
406. D(C 33,C 28,C 27,C 0) -5.77 -0.000165 0.24 -5.53
407. D(C 29,C 28,C 27,C 26) -9.83 -0.002258 0.40 -9.43
408. D(C 29,C 28,C 27,C 0) 169.95 -0.003129 1.01 170.96
409. D(C 30,C 29,C 28,C 33) 12.14 0.001095 0.57 12.71
410. D(C 30,C 29,C 28,C 27) -163.44 0.003927 -0.26 -163.70
411. D(C 24,C 29,C 28,C 33) -176.01 -0.001167 0.86 -175.15
412. D(C 24,C 29,C 28,C 27) 8.41 0.001665 0.03 8.44
413. D(C 30,C 29,C 24,C 25) 172.20 -0.002111 -0.14 172.06
414. D(C 30,C 29,C 24,C 23) -3.48 -0.000854 -0.34 -3.81
415. D(C 28,C 29,C 24,C 25) 0.30 0.000453 -0.43 -0.13
416. D(C 28,C 29,C 24,C 23) -175.38 0.001710 -0.62 -176.00
417. D(C 42,C 30,C 29,C 28) 167.70 -0.002732 0.50 168.20
418. D(C 42,C 30,C 29,C 24) -3.99 -0.000194 0.21 -3.78
419. D(C 31,C 30,C 29,C 28) -2.44 -0.001875 0.62 -1.81
420. D(C 31,C 30,C 29,C 24) -174.12 0.000664 0.33 -173.79
421. D(C 34,C 31,C 30,C 42) -3.92 -0.001064 0.13 -3.79
422. D(C 34,C 31,C 30,C 29) 166.11 -0.001920 0.01 166.12
423. D(C 32,C 31,C 30,C 42) -173.33 0.000292 -0.25 -173.58
424. D(C 32,C 31,C 30,C 29) -3.31 -0.000564 -0.37 -3.68
425. D(C 33,C 32,C 31,C 34) -169.81 0.004880 -1.42 -171.23
426. D(C 33,C 32,C 31,C 30) -0.75 0.003139 -1.05 -1.80
427. D(C 5,C 32,C 31,C 34) -15.67 -0.001451 0.25 -15.42
428. D(C 5,C 32,C 31,C 30) 153.39 -0.003193 0.62 154.01
429. D(C 33,C 32,C 5,C 6) -164.78 0.000042 0.62 -164.16
430. D(C 33,C 32,C 5,C 4) 23.53 0.002498 -2.45 21.08
431. D(C 31,C 32,C 5,C 6) 40.26 0.005453 -0.60 39.67
432. D(C 31,C 32,C 5,C 4) -131.42 0.007910 -3.67 -135.09
433. D(H 70,C 33,C 32,C 5) 97.69 0.006656 0.67 98.36
434. D(C 28,C 33,C 32,C 31) 9.34 -0.003097 2.10 11.44
435. D(C 28,C 33,C 32,C 5) -142.93 0.008048 0.57 -142.36
436. D(C 2,C 33,C 32,C 5) -25.42 0.004003 0.71 -24.71
437. D(H 70,C 33,C 28,C 29) 105.06 0.001426 -1.92 103.14
438. D(H 70,C 33,C 28,C 27) -79.24 -0.001354 -1.16 -80.40
439. D(C 32,C 33,C 28,C 29) -14.91 0.001471 -1.84 -16.75
440. D(C 32,C 33,C 28,C 27) 160.78 -0.001309 -1.08 159.71
441. D(C 2,C 33,C 28,C 29) -132.90 0.007027 -1.70 -134.60
442. D(C 2,C 33,C 28,C 27) 42.80 0.004247 -0.94 41.86
443. D(H 70,C 33,C 2,H 45) 175.43 0.000420 0.81 176.24
444. D(H 70,C 33,C 2,C 3) -70.80 -0.004020 0.67 -70.13
445. D(H 70,C 33,C 2,C 1) 60.17 -0.000155 0.88 61.05
446. D(C 32,C 33,C 2,H 45) -64.42 -0.000496 0.54 -63.88
447. D(C 32,C 33,C 2,C 3) 49.35 -0.004935 0.40 49.74
448. D(C 2,C 33,C 32,C 31) 126.84 -0.007143 2.25 129.09
449. D(C 32,C 33,C 2,C 1) -179.68 -0.001070 0.60 -179.08
450. D(C 28,C 33,C 2,H 45) 57.10 -0.003388 0.79 57.89
451. D(C 28,C 33,C 2,C 3) 170.87 -0.007828 0.65 171.52
452. D(H 70,C 33,C 32,C 31) -110.05 -0.004489 2.20 -107.84
453. D(C 28,C 33,C 2,C 1) -58.16 -0.003963 0.85 -57.31
454. D(C 36,C 34,C 31,C 32) 178.83 -0.000564 0.17 179.00
455. D(C 36,C 34,C 31,C 30) 9.58 0.001782 -0.23 9.35
456. D(C 35,C 34,C 31,C 32) -1.93 0.001219 0.22 -1.71
457. D(C 35,C 34,C 31,C 30) -171.18 0.003566 -0.18 -171.36
458. D(C 10,C 35,C 34,C 31) -169.87 0.000652 -0.42 -170.29
459. D(C 6,C 35,C 34,C 36) 174.31 0.000697 0.33 174.64
460. D(C 6,C 35,C 34,C 31) -4.95 -0.001022 0.27 -4.68
461. D(C 34,C 35,C 10,C 11) -0.84 -0.001748 0.66 -0.18
462. D(C 34,C 35,C 10,C 9) -179.03 0.000033 0.76 -178.27
463. D(C 6,C 35,C 10,C 11) -163.79 0.004836 -0.27 -164.05
464. D(C 6,C 35,C 10,C 9) 18.02 0.006617 -0.17 17.85
465. D(C 34,C 35,C 6,C 7) -153.78 0.003318 -2.19 -155.97
466. D(C 34,C 35,C 6,C 5) 31.03 0.005910 -0.99 30.05
467. D(C 10,C 35,C 6,C 7) 10.87 0.001040 -1.45 9.42
468. D(C 10,C 35,C 34,C 36) 9.40 0.002371 -0.37 9.03
469. D(C 10,C 35,C 6,C 5) -164.31 0.003632 -0.25 -164.56
470. D(C 41,C 36,C 34,C 35) 170.04 -0.002964 0.08 170.13
471. D(C 41,C 36,C 34,C 31) -10.69 -0.001183 0.13 -10.56
472. D(C 37,C 36,C 34,C 35) -4.15 -0.000045 -0.11 -4.26
473. D(C 37,C 36,C 34,C 31) 175.12 0.001737 -0.06 175.06
474. D(C 38,C 37,C 36,C 34) 172.81 -0.002691 0.00 172.82
475. D(C 11,C 37,C 36,C 41) 176.40 -0.000856 0.08 176.47
476. D(C 11,C 37,C 36,C 34) -9.46 -0.003769 0.28 -9.17
477. D(C 38,C 37,C 11,C 12) -5.26 -0.001331 0.36 -4.89
478. D(C 38,C 37,C 11,C 10) -164.07 0.002570 0.41 -163.66
479. D(C 36,C 37,C 11,C 12) 177.06 -0.000163 0.07 177.13
480. D(C 38,C 37,C 36,C 41) -1.33 0.000222 -0.20 -1.54
481. D(C 36,C 37,C 11,C 10) 18.25 0.003738 0.12 18.37
482. D(C 39,C 38,C 37,C 36) -3.63 -0.000126 0.16 -3.47
483. D(C 39,C 38,C 37,C 11) 178.66 0.001014 -0.12 178.54
484. D(C 14,C 38,C 37,C 36) 174.19 -0.000840 0.22 174.41
485. D(C 14,C 38,C 37,C 11) -3.51 0.000300 -0.07 -3.58
486. D(C 39,C 38,C 14,C 15) -2.52 -0.000061 0.29 -2.23
487. D(C 39,C 38,C 14,C 13) 174.37 0.000475 0.45 174.83
488. D(C 37,C 38,C 14,C 15) 179.63 0.000653 0.23 179.86
489. D(C 37,C 38,C 14,C 13) -3.47 0.001188 0.39 -3.08
490. D(C 40,C 39,C 38,C 14) -172.17 0.000546 0.01 -172.16
491. D(C 17,C 39,C 38,C 37) -177.13 -0.000655 0.00 -177.13
492. D(C 17,C 39,C 38,C 14) 5.02 0.000080 -0.06 4.96
493. D(C 40,C 39,C 17,C 18) -8.08 -0.000427 -0.23 -8.31
494. D(C 40,C 39,C 17,C 16) 173.83 -0.000433 -0.29 173.55
495. D(C 38,C 39,C 17,C 18) 174.72 -0.000020 -0.15 174.57
496. D(C 40,C 39,C 38,C 37) 5.68 -0.000189 0.07 5.75
497. D(C 38,C 39,C 17,C 16) -3.36 -0.000026 -0.22 -3.58
498. D(C 41,C 40,C 20,C 21) -2.41 -0.000171 -0.30 -2.72
499. D(C 41,C 40,C 20,C 19) 174.32 -0.000473 -0.34 173.98
500. D(C 39,C 40,C 20,C 21) -179.12 -0.000060 -0.22 -179.34
501. D(C 39,C 40,C 20,C 19) -2.38 -0.000362 -0.26 -2.64
502. D(C 41,C 40,C 39,C 38) -2.74 0.000399 -0.25 -3.00
503. D(C 41,C 40,C 39,C 17) -179.93 0.000831 -0.19 -180.12
504. D(C 20,C 40,C 39,C 38) 173.96 0.000252 -0.34 173.62
505. D(C 20,C 40,C 39,C 17) -3.23 0.000685 -0.27 -3.50
506. D(C 42,C 41,C 40,C 39) -178.18 0.000710 0.06 -178.11
507. D(C 42,C 41,C 40,C 20) 5.12 0.000945 0.15 5.27
508. D(C 36,C 41,C 40,C 39) -2.25 -0.000455 0.21 -2.04
509. D(C 36,C 41,C 40,C 20) -178.96 -0.000220 0.30 -178.66
510. D(C 42,C 41,C 36,C 37) -179.72 -0.001394 0.16 -179.56
511. D(C 42,C 41,C 36,C 34) 6.11 0.001320 -0.02 6.08
512. D(C 40,C 41,C 36,C 37) 4.28 -0.000061 0.02 4.31
513. D(C 40,C 41,C 36,C 34) -169.88 0.002653 -0.16 -170.05
514. D(C 30,C 42,C 41,C 36) -0.58 -0.000321 -0.04 -0.63
515. D(C 22,C 42,C 41,C 40) -2.57 -0.000951 0.14 -2.42
516. D(C 22,C 42,C 41,C 36) -178.56 0.000297 -0.01 -178.57
517. D(C 41,C 42,C 30,C 31) -0.38 0.000722 -0.02 -0.40
518. D(C 41,C 42,C 30,C 29) -170.63 0.000976 0.11 -170.52
519. D(C 22,C 42,C 30,C 31) 177.57 0.000144 -0.06 177.51
520. D(C 22,C 42,C 30,C 29) 7.32 0.000398 0.08 7.40
521. D(C 41,C 42,C 22,C 23) 174.69 -0.000675 -0.27 174.42
522. D(C 41,C 42,C 22,C 21) -2.56 0.000085 -0.31 -2.87
523. D(C 30,C 42,C 22,C 23) -3.33 -0.000162 -0.24 -3.57
524. D(C 30,C 42,C 41,C 40) 175.41 -0.001569 0.11 175.52
525. D(C 30,C 42,C 22,C 21) 179.42 0.000598 -0.28 179.14
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 40 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.915151 -2.260022 4.567049
C 5.838229 -1.632534 3.395948
C 7.093818 -1.105790 2.773662
C 6.951791 -0.604482 1.344355
C 8.131370 0.317077 1.036973
C 9.356874 -0.547612 1.318434
C 10.516995 -0.300341 0.567223
C 10.498250 -0.187416 -0.933005
C 11.123824 1.192728 -1.166669
C 12.601344 1.209601 -0.746794
C 12.842423 0.531091 0.568055
C 14.083871 0.451142 1.209035
C 15.223188 1.194485 0.562366
C 16.561897 1.133267 1.294421
C 16.477406 0.856254 2.764250
C 17.603500 1.079014 3.536218
C 17.589320 0.822394 4.894363
C 16.472159 0.273544 5.496678
C 16.509104 0.044311 6.979778
C 15.533452 -1.016689 7.477712
C 14.295004 -1.174951 6.641848
C 13.239372 -1.846356 7.181909
C 12.037237 -2.051916 6.468015
C 10.926284 -2.586561 7.104350
C 9.699848 -2.658321 6.450909
C 8.513694 -2.961155 7.158568
C 7.297236 -2.802185 6.568971
C 7.203143 -2.464386 5.205604
C 8.363648 -2.331067 4.449768
C 9.624825 -2.333868 5.063791
C 10.777892 -1.862446 4.372596
C 10.684983 -1.410339 3.021131
C 9.463697 -1.500449 2.336413
C 8.226867 -2.102342 2.964070
C 11.809274 -0.660869 2.471745
C 11.727732 -0.021334 1.205844
C 13.020474 -0.556472 3.168607
C 14.133687 0.091575 2.561768
C 15.322271 0.328885 3.352410
C 15.340523 -0.013505 4.722417
C 14.222334 -0.712128 5.306097
C 13.093295 -0.994511 4.530009
C 11.965552 -1.647587 5.102760
H 5.032552 -2.601844 5.088941
H 4.905791 -1.503210 2.868309
H 7.464596 -0.250815 3.371573
H 5.974162 -0.126357 1.255547
H 7.004132 -1.419199 0.616113
H 8.066533 1.287764 1.522676
H 8.222722 0.453239 -0.042543
H 9.469080 -0.190459 -1.293265
H 11.045404 -0.964502 -1.470318
H 11.066589 1.483098 -2.218925
H 10.553254 1.922702 -0.586598
H 13.153520 0.631978 -1.502157
H 12.987536 2.228349 -0.773907
H 14.901024 2.238501 0.479963
H 15.380319 0.823445 -0.452652
H 17.183495 0.338106 0.863904
H 17.095438 2.071435 1.124858
H 18.493399 1.477472 3.069850
H 18.468166 1.022088 5.491158
H 16.315860 1.000190 7.479208
H 17.525763 -0.251560 7.253280
H 16.039579 -1.989095 7.499782
H 15.239018 -0.794661 8.505959
H 13.306462 -2.231633 8.189926
H 11.000367 -2.887043 8.139364
H 8.594487 -3.283792 8.186379
H 6.390199 -2.930866 7.142968
H 8.036406 -3.080574 2.494352
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.178015 -4.270822 8.630472
1 C 6.0000 0 12.011 11.032655 -3.085043 6.417412
2 C 6.0000 0 12.011 13.405373 -2.089641 5.241462
3 C 6.0000 0 12.011 13.136981 -1.142305 2.540464
4 C 6.0000 0 12.011 15.366062 0.599188 1.959596
5 C 6.0000 0 12.011 17.681929 -1.034838 2.491479
6 C 6.0000 0 12.011 19.874240 -0.567562 1.071897
7 C 6.0000 0 12.011 19.838817 -0.354164 -1.763124
8 C 6.0000 0 12.011 21.020980 2.253930 -2.204685
9 C 6.0000 0 12.011 23.813089 2.285814 -1.411237
10 C 6.0000 0 12.011 24.268661 1.003616 1.073467
11 C 6.0000 0 12.011 26.614659 0.852535 2.284745
12 C 6.0000 0 12.011 28.767656 2.257250 1.062718
13 C 6.0000 0 12.011 31.297449 2.141564 2.446102
14 C 6.0000 0 12.011 31.137785 1.618085 5.223676
15 C 6.0000 0 12.011 33.265794 2.039042 6.682484
16 C 6.0000 0 12.011 33.238998 1.554100 9.249007
17 C 6.0000 0 12.011 31.127870 0.516923 10.387215
18 C 6.0000 0 12.011 31.197685 0.083735 13.189869
19 C 6.0000 0 12.011 29.353970 -1.921264 14.130829
20 C 6.0000 0 12.011 27.013643 -2.220335 12.551274
21 C 6.0000 0 12.011 25.018788 -3.489107 13.571841
22 C 6.0000 0 12.011 22.747081 -3.877559 12.222777
23 C 6.0000 0 12.011 20.647684 -4.887892 13.425275
24 C 6.0000 0 12.011 18.330055 -5.023499 12.190450
25 C 6.0000 0 12.011 16.088550 -5.595771 13.527734
26 C 6.0000 0 12.011 13.789778 -5.295362 12.413556
27 C 6.0000 0 12.011 13.611967 -4.657015 9.837166
28 C 6.0000 0 12.011 15.805005 -4.405078 8.408843
29 C 6.0000 0 12.011 18.188284 -4.410371 9.569178
30 C 6.0000 0 12.011 20.367263 -3.519513 8.263010
31 C 6.0000 0 12.011 20.191692 -2.665155 5.709109
32 C 6.0000 0 12.011 17.883795 -2.835438 4.415180
33 C 6.0000 0 12.011 15.546526 -3.972851 5.601281
34 C 6.0000 0 12.011 22.316293 -1.248862 4.670921
35 C 6.0000 0 12.011 22.162202 -0.040316 2.278715
36 C 6.0000 0 12.011 24.605130 -1.051580 5.987800
37 C 6.0000 0 12.011 26.708797 0.173052 4.841040
38 C 6.0000 0 12.011 28.954895 0.621503 6.335136
39 C 6.0000 0 12.011 28.989388 -0.025521 8.924075
40 C 6.0000 0 12.011 26.876315 -1.345726 10.027070
41 C 6.0000 0 12.011 24.742742 -1.879353 8.560477
42 C 6.0000 0 12.011 22.611617 -3.113487 9.642819
43 H 1.0000 0 1.008 9.510145 -4.916773 9.616704
44 H 1.0000 0 1.008 9.270602 -2.840656 5.420319
45 H 1.0000 0 1.008 14.106042 -0.473971 6.371349
46 H 1.0000 0 1.008 11.289530 -0.238781 2.372640
47 H 1.0000 0 1.008 13.235891 -2.681897 1.164285
48 H 1.0000 0 1.008 15.243539 2.433522 2.877441
49 H 1.0000 0 1.008 15.538693 0.856497 -0.080394
50 H 1.0000 0 1.008 17.893968 -0.359914 -2.443917
51 H 1.0000 0 1.008 20.872790 -1.822644 -2.778498
52 H 1.0000 0 1.008 20.912823 2.802648 -4.193161
53 H 1.0000 0 1.008 19.942761 3.633381 -1.108509
54 H 1.0000 0 1.008 24.856551 1.194266 -2.838666
55 H 1.0000 0 1.008 24.542885 4.210970 -1.462473
56 H 1.0000 0 1.008 28.158854 4.230154 0.906998
57 H 1.0000 0 1.008 29.064592 1.556085 -0.855388
58 H 1.0000 0 1.008 32.472100 0.638927 1.632543
59 H 1.0000 0 1.008 32.305696 3.914445 2.125673
60 H 1.0000 0 1.008 34.947460 2.792017 5.801176
61 H 1.0000 0 1.008 34.899776 1.931467 10.376786
62 H 1.0000 0 1.008 30.832507 1.890085 14.133655
63 H 1.0000 0 1.008 33.118892 -0.475380 13.706712
64 H 1.0000 0 1.008 30.310412 -3.758846 14.172535
65 H 1.0000 0 1.008 28.797570 -1.501692 16.073933
66 H 1.0000 0 1.008 25.145569 -4.217174 15.476717
67 H 1.0000 0 1.008 20.787681 -5.455721 15.381170
68 H 1.0000 0 1.008 16.241227 -6.205468 15.470015
69 H 1.0000 0 1.008 12.075725 -5.538534 13.498253
70 H 1.0000 0 1.008 15.186607 -5.821442 4.713642
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:42.935
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.70977844982652
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4106961 -0.108411E+03 0.112E-01 1.17 0.0 T
2 -108.4106795 0.166443E-04 0.700E-02 1.16 1.0 T
3 -108.4102318 0.447676E-03 0.738E-02 1.17 1.0 T
4 -108.4107230 -0.491232E-03 0.718E-03 1.17 1.7 T
5 -108.4107267 -0.361106E-05 0.243E-03 1.17 4.9 T
6 -108.4107271 -0.407754E-06 0.846E-04 1.17 14.0 T
7 -108.4107271 -0.741679E-08 0.546E-04 1.17 21.7 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6517158 -17.7341
... ... ... ...
94 2.0000 -0.3829668 -10.4211
95 2.0000 -0.3801936 -10.3456
96 2.0000 -0.3752438 -10.2109
97 2.0000 -0.3661722 -9.9641
98 2.0000 -0.3632986 -9.8859
99 2.0000 -0.3480843 -9.4719
100 2.0000 -0.3257927 -8.8653 (HOMO)
101 -0.2829742 -7.7001 (LUMO)
102 -0.2448730 -6.6633
103 -0.2438983 -6.6368
104 -0.2300088 -6.2589
105 -0.2269479 -6.1756
... ... ...
200 0.7515684 20.4512
-------------------------------------------------------------
HL-Gap 0.0428186 Eh 1.1652 eV
Fermi-level -0.3043835 Eh -8.2827 eV
SCC (total) 0 d, 0 h, 0 min, 0.169 sec
SCC setup ... 0 min, 0.001 sec ( 0.368%)
Dispersion ... 0 min, 0.002 sec ( 0.906%)
classical contributions ... 0 min, 0.000 sec ( 0.210%)
integral evaluation ... 0 min, 0.021 sec ( 12.400%)
iterations ... 0 min, 0.069 sec ( 41.020%)
molecular gradient ... 0 min, 0.075 sec ( 44.583%)
printout ... 0 min, 0.001 sec ( 0.506%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.492858528739 Eh ::
:: gradient norm 0.118815415876 Eh/a0 ::
:: HOMO-LUMO gap 1.165152929667 eV ::
::.................................................::
:: SCC energy -108.410727065563 Eh ::
:: -> isotropic ES 0.005863378584 Eh ::
:: -> anisotropic ES 0.012257351197 Eh ::
:: -> anisotropic XC 0.047721657029 Eh ::
:: -> dispersion -0.113566705763 Eh ::
:: repulsion energy 1.917837401558 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.492858528739 Eh |
| GRADIENT NORM 0.118815415876 Eh/α |
| HOMO-LUMO GAP 1.165152929667 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:43.133
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.198 sec
* cpu-time: 0 d, 0 h, 0 min, 0.175 sec
* ratio c/w: 0.882 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.170 sec
* cpu-time: 0 d, 0 h, 0 min, 0.146 sec
* ratio c/w: 0.862 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.492858528740
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.492858529 Eh
Current gradient norm .... 0.118815416 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 .... 0.014419250
Lowest eigenvalues of augmented Hessian:
-1.335773412 -0.029709384 0.000770965 0.007078115 0.008776575
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 2.028219493
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0532985919 RMS(Int)= 0.2739221407
Iter 1: RMS(Cart)= 0.0010658233 RMS(Int)= 0.0003775212
Iter 2: RMS(Cart)= 0.0000457116 RMS(Int)= 0.0000143836
Iter 3: RMS(Cart)= 0.0000023175 RMS(Int)= 0.0000008367
Iter 4: RMS(Cart)= 0.0000001198 RMS(Int)= 0.0000000432
Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000024
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0080196496 0.0000050000 NO
RMS gradient 0.0037908363 0.0001000000 NO
MAX gradient 0.0252114574 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0910327941 0.0040000000 NO
........................................................
Max(Bonds) 0.0128 Max(Angles) 0.89
Max(Dihed) 5.22 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) 1.3308 0.000264 0.0009 1.3317
2. B(C 2,C 1) 1.4971 0.001094 0.0004 1.4975
3. B(C 3,C 2) 1.5213 -0.001505 -0.0001 1.5212
4. B(C 4,C 3) 1.5281 0.004341 0.0004 1.5285
5. B(C 5,C 4) 1.5260 0.001164 0.0029 1.5290
6. B(C 6,C 5) 1.4040 -0.008810 -0.0128 1.3912
7. B(C 7,C 6) 1.5046 -0.003609 0.0053 1.5099
8. B(C 8,C 7) 1.5332 0.000134 0.0002 1.5334
9. B(C 9,C 8) 1.5361 0.004296 -0.0018 1.5343
10. B(C 10,C 9) 1.4991 -0.002247 0.0010 1.5001
11. B(C 11,C 10) 1.3994 0.017567 -0.0060 1.3935
12. B(C 12,C 11) 1.5062 0.001215 -0.0004 1.5058
13. B(C 13,C 12) 1.5270 -0.000186 0.0002 1.5272
14. B(C 14,C 13) 1.4981 -0.000886 0.0001 1.4982
15. B(C 15,C 14) 1.3833 0.003337 -0.0013 1.3821
16. B(C 16,C 15) 1.3822 -0.004553 0.0014 1.3837
17. B(C 17,C 16) 1.3828 0.002914 -0.0011 1.3817
18. B(C 18,C 17) 1.5012 -0.000494 -0.0001 1.5011
19. B(C 19,C 18) 1.5250 -0.001139 0.0000 1.5250
20. B(C 20,C 19) 1.5025 -0.000125 -0.0002 1.5023
21. B(C 21,C 20) 1.3626 0.000161 -0.0007 1.3619
22. B(C 22,C 21) 1.4132 -0.003253 0.0018 1.4150
23. B(C 23,C 22) 1.3874 0.001047 -0.0003 1.3871
24. B(C 24,C 23) 1.3915 -0.002628 0.0009 1.3924
25. B(C 25,C 24) 1.4140 0.000385 0.0007 1.4147
26. B(C 26,C 25) 1.3611 0.000254 0.0003 1.3614
27. B(C 27,C 26) 1.4077 -0.000348 0.0010 1.4088
28. B(C 27,C 0) 1.4520 -0.000902 0.0007 1.4527
29. B(C 28,C 27) 1.3913 0.000403 -0.0027 1.3886
30. B(C 29,C 28) 1.4027 -0.003036 0.0026 1.4053
31. B(C 29,C 24) 1.4265 -0.000238 -0.0005 1.4260
32. B(C 30,C 29) 1.4246 0.002268 -0.0024 1.4222
33. B(C 31,C 30) 1.4281 -0.003512 0.0065 1.4346
34. B(C 32,C 31) 1.4030 -0.014608 -0.0014 1.4016
35. B(C 32,C 5) 1.3984 -0.005482 0.0053 1.4037
36. B(C 33,C 32) 1.5119 -0.003139 -0.0038 1.5082
37. B(C 33,C 28) 1.5094 -0.002572 -0.0013 1.5081
38. B(C 33,C 2) 1.5209 -0.004177 0.0005 1.5214
39. B(C 34,C 31) 1.4586 0.025211 -0.0037 1.4549
40. B(C 35,C 34) 1.4206 -0.005470 -0.0020 1.4187
41. B(C 35,C 10) 1.3980 -0.011591 0.0023 1.4003
42. B(C 35,C 6) 1.3970 -0.002734 0.0042 1.4012
43. B(C 36,C 34) 1.4013 -0.007329 0.0036 1.4048
44. B(C 37,C 36) 1.4239 0.008916 -0.0037 1.4202
45. B(C 37,C 11) 1.4006 -0.011330 0.0034 1.4040
46. B(C 38,C 37) 1.4471 0.007138 -0.0027 1.4444
47. B(C 38,C 14) 1.3994 -0.003771 0.0013 1.4008
48. B(C 39,C 38) 1.4123 -0.003067 0.0006 1.4128
49. B(C 39,C 17) 1.4009 -0.002765 0.0013 1.4022
50. B(C 40,C 39) 1.4419 0.006751 -0.0018 1.4401
51. B(C 40,C 20) 1.4155 -0.002694 0.0026 1.4181
52. B(C 41,C 40) 1.3988 -0.000464 -0.0011 1.3977
53. B(C 41,C 36) 1.4320 0.004907 -0.0014 1.4306
54. B(C 42,C 41) 1.4235 0.003532 0.0014 1.4249
55. B(C 42,C 30) 1.4106 0.001027 -0.0022 1.4084
56. B(C 42,C 22) 1.4257 0.000521 0.0001 1.4258
57. B(H 43,C 0) 1.0808 0.000076 -0.0001 1.0807
58. B(H 44,C 1) 1.0792 -0.000195 0.0001 1.0793
59. B(H 45,C 2) 1.1072 0.000672 -0.0001 1.1071
60. B(H 46,C 3) 1.0919 -0.001042 0.0001 1.0920
61. B(H 47,C 3) 1.0940 0.000812 -0.0003 1.0937
62. B(H 48,C 4) 1.0874 0.003114 -0.0008 1.0866
63. B(H 49,C 4) 1.0919 -0.000981 -0.0011 1.0908
64. B(H 50,C 7) 1.0904 -0.000563 -0.0004 1.0900
65. B(H 51,C 7) 1.0918 0.002609 -0.0004 1.0913
66. B(H 52,C 8) 1.0931 -0.000895 0.0003 1.0934
67. B(H 53,C 8) 1.0931 0.000690 -0.0005 1.0926
68. B(H 54,C 9) 1.0996 0.000084 0.0004 1.1000
69. B(H 55,C 9) 1.0898 -0.000667 0.0003 1.0901
70. B(H 56,C 12) 1.0957 -0.000009 -0.0001 1.0956
71. B(H 57,C 12) 1.0921 -0.000725 0.0005 1.0926
72. B(H 58,C 13) 1.0973 0.000310 -0.0002 1.0971
73. B(H 59,C 13) 1.0925 -0.000228 0.0002 1.0927
74. B(H 60,C 15) 1.0808 -0.000108 0.0002 1.0810
75. B(H 61,C 16) 1.0809 -0.000046 0.0000 1.0810
76. B(H 62,C 18) 1.0957 0.000041 0.0001 1.0957
77. B(H 63,C 18) 1.0936 0.000115 -0.0001 1.0935
78. B(H 64,C 19) 1.0965 0.000150 0.0001 1.0965
79. B(H 65,C 19) 1.0924 -0.000017 -0.0001 1.0923
80. B(H 66,C 21) 1.0812 -0.000177 0.0001 1.0813
81. B(H 67,C 23) 1.0803 -0.000235 0.0002 1.0805
82. B(H 68,C 25) 1.0803 -0.000101 0.0000 1.0803
83. B(H 69,C 26) 1.0811 0.000062 -0.0001 1.0810
84. B(H 70,C 33) 1.1017 0.000619 -0.0002 1.1016
85. A(C 1,C 0,C 27) 120.31 -0.000497 -0.09 120.22
86. A(C 27,C 0,H 43) 117.87 0.000408 0.02 117.89
87. A(C 1,C 0,H 43) 121.79 0.000025 0.08 121.87
88. A(C 0,C 1,C 2) 118.89 0.000715 0.01 118.90
89. A(C 0,C 1,H 44) 122.46 -0.000134 -0.06 122.40
90. A(C 2,C 1,H 44) 118.64 -0.000563 0.02 118.65
91. A(C 33,C 2,H 45) 100.89 0.000635 0.01 100.90
92. A(C 3,C 2,C 33) 113.77 0.000453 -0.31 113.47
93. A(C 1,C 2,H 45) 109.15 0.001154 -0.13 109.02
94. A(C 1,C 2,C 33) 110.01 -0.002710 0.38 110.39
95. A(C 1,C 2,C 3) 115.35 0.004089 -0.00 115.35
96. A(C 3,C 2,H 45) 106.51 -0.004099 0.04 106.55
97. A(C 2,C 3,C 4) 108.40 0.003294 -0.02 108.38
98. A(C 4,C 3,H 46) 114.25 -0.002561 -0.06 114.19
99. A(C 2,C 3,H 47) 112.06 -0.000861 0.12 112.18
100. A(C 4,C 3,H 47) 106.16 0.000121 -0.03 106.13
101. A(C 2,C 3,H 46) 107.72 -0.000865 -0.02 107.70
102. A(H 46,C 3,H 47) 108.35 0.000817 0.03 108.37
103. A(C 3,C 4,H 48) 113.73 0.001544 -0.01 113.73
104. A(C 3,C 4,H 49) 109.79 0.002791 -0.41 109.38
105. A(C 5,C 4,H 48) 118.12 0.012250 -0.45 117.67
106. A(C 3,C 4,C 5) 103.95 -0.010572 0.61 104.56
107. A(H 48,C 4,H 49) 109.59 0.000574 -0.29 109.30
108. A(C 5,C 4,H 49) 100.71 -0.007893 0.48 101.19
109. A(C 4,C 5,C 6) 117.72 -0.010189 0.37 118.09
110. A(C 4,C 5,C 32) 125.57 0.002310 -0.87 124.70
111. A(C 6,C 5,C 32) 116.51 0.007799 0.66 117.17
112. A(C 7,C 6,C 35) 116.85 -0.000095 -0.84 116.01
113. A(C 5,C 6,C 35) 120.44 0.010102 -0.02 120.43
114. A(C 5,C 6,C 7) 122.44 -0.010232 0.24 122.68
115. A(C 6,C 7,H 51) 115.53 0.009813 -0.60 114.93
116. A(C 8,C 7,H 50) 109.71 0.001484 0.18 109.89
117. A(C 6,C 7,H 50) 109.94 -0.000763 0.43 110.37
118. A(C 6,C 7,C 8) 102.38 -0.011798 0.48 102.86
119. A(H 50,C 7,H 51) 107.96 -0.001905 -0.25 107.72
120. A(C 8,C 7,H 51) 111.18 0.002790 -0.22 110.96
121. A(C 7,C 8,C 9) 111.14 0.005678 -0.71 110.44
122. A(C 9,C 8,H 52) 108.09 -0.001063 0.01 108.11
123. A(C 7,C 8,H 52) 111.37 -0.004074 0.31 111.69
124. A(C 9,C 8,H 53) 110.47 -0.001666 0.28 110.75
125. A(H 52,C 8,H 53) 107.83 0.001029 0.08 107.90
126. A(C 7,C 8,H 53) 107.90 -0.000067 0.05 107.94
127. A(C 8,C 9,H 55) 110.14 0.002645 0.18 110.32
128. A(C 10,C 9,H 55) 112.83 0.001061 0.02 112.84
129. A(C 8,C 9,C 10) 112.92 -0.002537 -0.19 112.73
130. A(C 10,C 9,H 54) 106.50 0.001280 0.03 106.53
131. A(C 8,C 9,H 54) 106.83 -0.002910 0.02 106.84
132. A(H 54,C 9,H 55) 107.22 0.000287 -0.08 107.14
133. A(C 11,C 10,C 35) 118.41 -0.004357 0.07 118.48
134. A(C 9,C 10,C 35) 116.79 -0.008131 0.22 117.01
135. A(C 9,C 10,C 11) 124.77 0.012420 -0.34 124.42
136. A(C 10,C 11,C 37) 119.25 -0.003071 -0.08 119.17
137. A(C 12,C 11,C 37) 120.96 -0.000146 0.08 121.04
138. A(C 10,C 11,C 12) 116.50 0.001697 -0.18 116.32
139. A(H 56,C 12,H 57) 107.23 0.000802 -0.13 107.10
140. A(C 13,C 12,H 57) 107.81 -0.001473 0.05 107.85
141. A(C 11,C 12,C 13) 115.95 0.000352 0.15 116.10
142. A(C 11,C 12,H 57) 109.89 0.001290 -0.17 109.72
143. A(C 13,C 12,H 56) 109.39 -0.000015 0.03 109.42
144. A(C 11,C 12,H 56) 106.27 -0.000870 0.05 106.32
145. A(C 12,C 13,C 14) 115.36 -0.000122 0.07 115.43
146. A(H 58,C 13,H 59) 106.54 0.000038 -0.02 106.53
147. A(C 12,C 13,H 59) 108.62 -0.000338 -0.02 108.60
148. A(C 14,C 13,H 59) 109.79 0.000586 -0.11 109.68
149. A(C 14,C 13,H 58) 106.43 -0.000335 0.06 106.50
150. A(C 12,C 13,H 58) 109.73 0.000191 0.01 109.74
151. A(C 13,C 14,C 15) 118.15 -0.000162 -0.02 118.13
152. A(C 15,C 14,C 38) 119.87 0.000543 0.00 119.87
153. A(C 13,C 14,C 38) 121.91 -0.000357 0.04 121.95
154. A(C 14,C 15,C 16) 120.67 -0.000995 0.05 120.71
155. A(C 16,C 15,H 60) 120.06 0.000735 -0.05 120.00
156. A(C 14,C 15,H 60) 119.26 0.000255 0.01 119.27
157. A(C 15,C 16,H 61) 119.99 0.000702 -0.06 119.93
158. A(C 17,C 16,H 61) 119.32 -0.000119 0.07 119.40
159. A(C 15,C 16,C 17) 120.66 -0.000589 -0.01 120.66
160. A(C 18,C 17,C 39) 122.32 0.001530 -0.21 122.11
161. A(C 16,C 17,C 39) 119.55 0.000439 0.00 119.55
162. A(C 16,C 17,C 18) 118.10 -0.001966 0.21 118.31
163. A(C 19,C 18,H 62) 110.20 0.000500 -0.08 110.12
164. A(C 19,C 18,H 63) 108.96 -0.000186 0.03 108.98
165. A(H 62,C 18,H 63) 106.62 -0.000121 0.10 106.72
166. A(C 17,C 18,H 63) 108.14 -0.000114 0.07 108.21
167. A(C 17,C 18,H 62) 108.23 0.000041 0.13 108.35
168. A(C 17,C 18,C 19) 114.40 -0.000132 -0.22 114.18
169. A(C 20,C 19,H 65) 108.84 0.000445 0.01 108.85
170. A(C 20,C 19,H 64) 107.35 -0.000309 0.11 107.46
171. A(C 18,C 19,C 20) 114.77 -0.000153 -0.14 114.63
172. A(C 18,C 19,H 64) 109.16 0.000005 -0.02 109.14
173. A(H 64,C 19,H 65) 106.60 -0.000175 0.14 106.74
174. A(C 18,C 19,H 65) 109.78 0.000172 -0.07 109.71
175. A(C 19,C 20,C 21) 118.03 -0.003125 0.28 118.31
176. A(C 21,C 20,C 40) 119.69 0.001158 -0.04 119.65
177. A(C 19,C 20,C 40) 122.20 0.001959 -0.24 121.96
178. A(C 20,C 21,C 22) 122.04 -0.000222 0.02 122.05
179. A(C 22,C 21,H 66) 118.16 0.000417 -0.06 118.10
180. A(C 20,C 21,H 66) 119.80 -0.000197 0.05 119.85
181. A(C 21,C 22,C 23) 120.37 -0.002785 0.12 120.49
182. A(C 23,C 22,C 42) 120.55 0.002554 -0.13 120.41
183. A(C 21,C 22,C 42) 119.03 0.000204 0.01 119.04
184. A(C 22,C 23,C 24) 120.68 -0.000837 0.03 120.71
185. A(C 24,C 23,H 67) 119.74 0.000628 -0.11 119.63
186. A(C 22,C 23,H 67) 119.45 0.000120 -0.03 119.42
187. A(C 23,C 24,C 29) 119.42 -0.000498 -0.10 119.33
188. A(C 23,C 24,C 25) 121.02 0.000022 0.14 121.16
189. A(C 25,C 24,C 29) 119.42 0.000397 -0.03 119.39
190. A(C 24,C 25,C 26) 120.52 -0.000545 0.05 120.57
191. A(C 26,C 25,H 68) 120.92 0.000157 -0.01 120.91
192. A(C 24,C 25,H 68) 118.51 0.000350 -0.02 118.49
193. A(C 25,C 26,C 27) 120.48 -0.000251 -0.01 120.48
194. A(C 27,C 26,H 69) 119.12 0.000803 -0.09 119.03
195. A(C 25,C 26,H 69) 120.39 -0.000553 0.10 120.49
196. A(C 26,C 27,C 28) 119.56 -0.000617 0.01 119.57
197. A(C 0,C 27,C 28) 119.17 -0.003034 0.18 119.36
198. A(C 0,C 27,C 26) 121.26 0.003655 -0.20 121.06
199. A(C 29,C 28,C 33) 120.84 -0.003263 -0.38 120.46
200. A(C 27,C 28,C 33) 118.27 0.001934 0.35 118.62
201. A(C 27,C 28,C 29) 120.79 0.001181 0.08 120.87
202. A(C 28,C 29,C 30) 120.98 -0.001510 0.04 121.02
203. A(C 24,C 29,C 30) 120.30 0.001824 0.02 120.32
204. A(C 24,C 29,C 28) 118.25 -0.000599 -0.03 118.22
205. A(C 31,C 30,C 42) 119.76 -0.001951 0.06 119.82
206. A(C 29,C 30,C 42) 118.73 -0.001228 0.07 118.80
207. A(C 29,C 30,C 31) 120.75 0.003078 -0.16 120.59
208. A(C 32,C 31,C 34) 121.34 0.003360 0.05 121.39
209. A(C 30,C 31,C 34) 117.97 0.000765 -0.13 117.84
210. A(C 30,C 31,C 32) 119.88 -0.004390 0.06 119.94
211. A(C 31,C 32,C 33) 122.35 0.005929 -0.32 122.03
212. A(C 5,C 32,C 33) 120.73 0.005500 0.89 121.61
213. A(C 5,C 32,C 31) 112.21 -0.014115 0.11 112.32
214. A(C 28,C 33,C 32) 113.25 0.000325 0.29 113.55
215. A(C 2,C 33,C 32) 107.25 -0.004216 -0.25 107.00
216. A(C 2,C 33,C 28) 106.86 -0.000998 0.14 107.00
217. A(C 32,C 33,H 70) 108.54 -0.000857 -0.14 108.40
218. A(C 28,C 33,H 70) 107.50 0.001393 -0.13 107.38
219. A(C 2,C 33,H 70) 113.55 0.004510 0.11 113.67
220. A(C 35,C 34,C 36) 117.34 -0.003352 0.06 117.40
221. A(C 31,C 34,C 36) 121.15 -0.002517 0.04 121.19
222. A(C 31,C 34,C 35) 121.51 0.005887 -0.10 121.41
223. A(C 10,C 35,C 34) 122.59 0.008302 -0.12 122.47
224. A(C 6,C 35,C 34) 111.54 -0.019386 0.51 112.06
225. A(C 6,C 35,C 10) 124.15 0.010385 -0.09 124.06
226. A(C 37,C 36,C 41) 120.31 -0.000915 -0.03 120.28
227. A(C 34,C 36,C 41) 119.60 -0.000692 0.09 119.69
228. A(C 34,C 36,C 37) 119.85 0.001370 -0.05 119.80
229. A(C 36,C 37,C 38) 118.94 -0.001119 0.17 119.11
230. A(C 11,C 37,C 38) 120.98 0.001211 -0.10 120.88
231. A(C 11,C 37,C 36) 120.04 -0.000125 -0.03 120.01
232. A(C 37,C 38,C 39) 120.06 0.000184 -0.08 119.98
233. A(C 14,C 38,C 39) 119.24 0.000584 -0.03 119.20
234. A(C 14,C 38,C 37) 120.67 -0.000790 0.13 120.80
235. A(C 38,C 39,C 40) 120.01 0.000845 -0.07 119.94
236. A(C 17,C 39,C 40) 120.13 -0.000877 0.09 120.22
237. A(C 17,C 39,C 38) 119.80 0.000012 -0.00 119.79
238. A(C 39,C 40,C 41) 119.94 0.001373 0.04 119.98
239. A(C 20,C 40,C 41) 119.93 0.000615 -0.01 119.93
240. A(C 20,C 40,C 39) 120.04 -0.001996 -0.03 120.01
241. A(C 40,C 41,C 42) 120.58 -0.001882 0.05 120.64
242. A(C 36,C 41,C 42) 118.85 0.002163 -0.03 118.82
243. A(C 36,C 41,C 40) 120.45 -0.000354 -0.02 120.42
244. A(C 30,C 42,C 41) 121.91 0.001968 0.01 121.92
245. A(C 22,C 42,C 41) 118.40 0.000015 -0.05 118.35
246. A(C 22,C 42,C 30) 119.66 -0.001999 0.05 119.71
247. D(C 2,C 1,C 0,C 27) -1.91 0.000341 -0.60 -2.51
248. D(H 44,C 1,C 0,C 27) 177.02 0.001515 -0.56 176.46
249. D(H 44,C 1,C 0,H 43) -5.12 -0.000520 -0.06 -5.18
250. D(C 2,C 1,C 0,H 43) 175.95 -0.001693 -0.11 175.84
251. D(C 3,C 2,C 1,H 44) -8.35 0.003443 -0.20 -8.55
252. D(C 33,C 2,C 1,C 0) 40.29 0.002859 -0.07 40.21
253. D(C 33,C 2,C 1,H 44) -138.69 0.001727 -0.12 -138.81
254. D(H 45,C 2,C 1,H 44) 111.48 0.001744 -0.25 111.23
255. D(H 45,C 2,C 1,C 0) -69.55 0.002876 -0.20 -69.75
256. D(C 3,C 2,C 1,C 0) 170.62 0.004575 -0.16 170.47
257. D(H 46,C 3,C 2,C 33) 164.85 -0.003817 -0.46 164.38
258. D(C 4,C 3,C 2,C 33) -71.05 -0.005458 -0.56 -71.61
259. D(C 4,C 3,C 2,C 1) 160.45 -0.005800 -0.82 159.63
260. D(H 47,C 3,C 2,C 33) 45.77 -0.003758 -0.54 45.22
261. D(H 46,C 3,C 2,C 1) 36.35 -0.004158 -0.72 35.63
262. D(H 47,C 3,C 2,H 45) 156.00 -0.005156 -0.67 155.33
263. D(C 4,C 3,C 2,H 45) 39.18 -0.006856 -0.69 38.49
264. D(H 47,C 3,C 2,C 1) -82.73 -0.004100 -0.80 -83.53
265. D(H 46,C 3,C 2,H 45) -84.92 -0.005214 -0.59 -85.51
266. D(H 48,C 4,C 3,C 2) -73.48 -0.004217 -0.26 -73.74
267. D(C 5,C 4,C 3,C 2) 56.29 0.004435 -0.34 55.95
268. D(H 48,C 4,C 3,H 47) 165.96 -0.005023 -0.37 165.59
269. D(H 49,C 4,C 3,C 2) 163.32 -0.008200 0.35 163.68
270. D(H 49,C 4,C 3,H 46) -76.57 -0.008604 0.28 -76.29
271. D(H 49,C 4,C 3,H 47) 42.76 -0.009006 0.25 43.01
272. D(C 5,C 4,C 3,H 46) 176.39 0.004031 -0.41 175.98
273. D(C 5,C 4,C 3,H 47) -64.27 0.003629 -0.45 -64.72
274. D(H 48,C 4,C 3,H 46) 46.62 -0.004622 -0.33 46.29
275. D(C 6,C 5,C 4,H 48) -83.52 -0.000846 -0.62 -84.14
276. D(C 6,C 5,C 4,H 49) 35.69 0.000515 -0.93 34.76
277. D(C 6,C 5,C 4,C 3) 149.40 -0.002611 -0.87 148.53
278. D(C 32,C 5,C 4,H 48) 91.08 -0.001543 2.46 93.53
279. D(C 32,C 5,C 4,H 49) -149.72 -0.000182 2.15 -147.57
280. D(C 32,C 5,C 4,C 3) -36.01 -0.003309 2.20 -33.80
281. D(C 35,C 6,C 5,C 4) 124.43 -0.018795 4.41 128.84
282. D(C 35,C 6,C 5,C 32) -50.66 -0.017970 1.75 -48.91
283. D(C 7,C 6,C 5,C 4) -49.43 -0.016251 5.22 -44.22
284. D(C 7,C 6,C 5,C 32) 135.48 -0.015425 2.55 138.04
285. D(H 51,C 7,C 6,C 35) 71.02 -0.001046 -0.07 70.94
286. D(H 50,C 7,C 6,C 5) 7.55 0.001181 -1.36 6.20
287. D(C 8,C 7,C 6,C 35) -49.96 -0.001687 0.18 -49.78
288. D(C 8,C 7,C 6,C 5) 124.10 -0.003522 -0.67 123.44
289. D(H 51,C 7,C 6,C 5) -114.92 -0.002881 -0.92 -115.84
290. D(H 50,C 7,C 6,C 35) -166.51 0.003016 -0.50 -167.02
291. D(H 53,C 8,C 7,H 51) -178.54 -0.003589 1.70 -176.84
292. D(H 53,C 8,C 7,H 50) 62.11 -0.003934 2.04 64.15
293. D(H 52,C 8,C 7,H 51) 63.30 -0.002457 1.40 64.70
294. D(H 52,C 8,C 7,C 6) -172.76 0.003475 0.87 -171.89
295. D(H 52,C 8,C 7,H 50) -56.05 -0.002801 1.73 -54.31
296. D(C 9,C 8,C 7,H 51) -57.29 -0.002212 1.66 -55.63
297. D(H 53,C 8,C 7,C 6) -54.60 0.002343 1.18 -53.43
298. D(C 9,C 8,C 7,H 50) -176.64 -0.002556 1.99 -174.65
299. D(C 9,C 8,C 7,C 6) 66.65 0.003720 1.13 67.78
300. D(H 55,C 9,C 8,H 53) -51.59 -0.001631 -1.58 -53.17
301. D(H 55,C 9,C 8,C 7) -171.33 -0.004144 -1.37 -172.70
302. D(H 55,C 9,C 8,H 52) 66.16 -0.001961 -1.31 64.85
303. D(H 54,C 9,C 8,H 52) -49.96 -0.002047 -1.31 -51.27
304. D(H 54,C 9,C 8,H 53) -167.71 -0.001716 -1.58 -169.29
305. D(C 10,C 9,C 8,H 53) 75.54 -0.000054 -1.53 74.01
306. D(H 54,C 9,C 8,C 7) 72.55 -0.004230 -1.37 71.18
307. D(C 10,C 9,C 8,H 52) -166.70 -0.000384 -1.27 -167.97
308. D(C 10,C 9,C 8,C 7) -44.19 -0.002568 -1.33 -45.52
309. D(C 11,C 10,C 9,C 8) -177.26 -0.003373 1.24 -176.01
310. D(C 11,C 10,C 9,H 54) 65.81 0.000753 1.28 67.08
311. D(C 35,C 10,C 9,H 55) 126.41 -0.003399 1.13 127.54
312. D(C 35,C 10,C 9,C 8) 0.71 -0.005789 1.01 1.72
313. D(C 11,C 10,C 9,H 55) -51.55 -0.000983 1.36 -50.20
314. D(C 35,C 10,C 9,H 54) -116.22 -0.001662 1.04 -115.18
315. D(C 37,C 11,C 10,C 35) -13.52 -0.002216 -0.38 -13.90
316. D(C 37,C 11,C 10,C 9) 164.42 -0.004730 -0.64 163.78
317. D(C 12,C 11,C 10,C 35) -173.24 0.002288 -0.74 -173.98
318. D(C 12,C 11,C 10,C 9) 4.70 -0.000227 -1.01 3.70
319. D(H 57,C 12,C 11,C 37) 141.41 0.000344 -0.91 140.50
320. D(H 57,C 12,C 11,C 10) -59.24 -0.004865 -0.49 -59.73
321. D(H 56,C 12,C 11,C 37) -102.89 0.001456 -1.12 -104.01
322. D(H 56,C 12,C 11,C 10) 56.46 -0.003752 -0.70 55.76
323. D(C 13,C 12,C 11,C 37) 18.89 0.001009 -0.95 17.94
324. D(C 13,C 12,C 11,C 10) 178.24 -0.004199 -0.53 177.71
325. D(H 59,C 13,C 12,H 56) -27.58 -0.000848 1.38 -26.20
326. D(H 58,C 13,C 12,H 57) -27.40 -0.000676 1.30 -26.11
327. D(H 58,C 13,C 12,H 56) -143.69 -0.000808 1.41 -142.28
328. D(H 58,C 13,C 12,C 11) 96.21 0.000099 1.22 97.43
329. D(H 59,C 13,C 12,C 11) -147.68 0.000059 1.19 -146.49
330. D(C 14,C 13,C 12,H 57) -147.58 -0.000299 1.16 -146.42
331. D(C 14,C 13,C 12,H 56) 96.14 -0.000431 1.27 97.41
332. D(H 59,C 13,C 12,H 57) 88.70 -0.000716 1.27 89.97
333. D(C 14,C 13,C 12,C 11) -23.96 0.000476 1.08 -22.88
334. D(C 38,C 14,C 13,H 58) -104.94 -0.001698 -0.92 -105.85
335. D(C 38,C 14,C 13,H 59) 140.12 -0.001852 -0.88 139.25
336. D(C 15,C 14,C 13,H 58) 72.17 -0.001133 -0.69 71.47
337. D(C 15,C 14,C 13,H 59) -42.77 -0.001287 -0.66 -43.43
338. D(C 38,C 14,C 13,C 12) 17.02 -0.001781 -0.81 16.21
339. D(C 15,C 14,C 13,C 12) -165.87 -0.001216 -0.59 -166.47
340. D(H 60,C 15,C 14,C 38) 179.40 0.000133 -0.10 179.30
341. D(H 60,C 15,C 14,C 13) 2.23 -0.000394 -0.31 1.92
342. D(C 16,C 15,C 14,C 38) -1.89 -0.000122 -0.17 -2.07
343. D(C 16,C 15,C 14,C 13) -179.06 -0.000649 -0.39 -179.45
344. D(H 61,C 16,C 15,C 14) -178.58 -0.000158 0.08 -178.50
345. D(C 17,C 16,C 15,H 60) -177.96 -0.000205 -0.15 -178.11
346. D(C 17,C 16,C 15,C 14) 3.34 0.000058 -0.07 3.27
347. D(H 61,C 16,C 15,H 60) 0.12 -0.000422 0.01 0.13
348. D(C 39,C 17,C 16,H 61) -178.65 0.000140 0.09 -178.57
349. D(C 39,C 17,C 16,C 15) -0.56 -0.000059 0.24 -0.32
350. D(C 18,C 17,C 16,H 61) 3.12 0.000045 0.11 3.22
351. D(C 18,C 17,C 16,C 15) -178.79 -0.000154 0.26 -178.53
352. D(H 63,C 18,C 17,C 39) 146.20 -0.000637 0.98 147.18
353. D(H 62,C 18,C 17,C 39) -98.67 -0.000816 1.20 -97.47
354. D(H 62,C 18,C 17,C 16) 79.51 -0.000742 1.19 80.70
355. D(H 63,C 18,C 17,C 16) -35.62 -0.000562 0.97 -34.65
356. D(C 19,C 18,C 17,C 39) 24.60 -0.000227 1.05 25.64
357. D(C 19,C 18,C 17,C 16) -157.22 -0.000153 1.04 -156.19
358. D(H 65,C 19,C 18,H 63) 87.44 0.000718 -1.37 86.07
359. D(H 65,C 19,C 18,C 17) -151.42 0.000345 -1.41 -152.83
360. D(H 64,C 19,C 18,H 63) -29.08 0.000829 -1.48 -30.56
361. D(H 64,C 19,C 18,H 62) -145.73 0.000799 -1.57 -147.31
362. D(H 64,C 19,C 18,C 17) 92.07 0.000456 -1.52 90.55
363. D(C 20,C 19,C 18,H 63) -149.62 0.001329 -1.51 -151.13
364. D(H 65,C 19,C 18,H 62) -29.22 0.000689 -1.46 -30.68
365. D(C 20,C 19,C 18,H 62) 93.73 0.001299 -1.60 92.13
366. D(C 20,C 19,C 18,C 17) -28.47 0.000956 -1.55 -30.02
367. D(C 40,C 20,C 19,H 65) 142.56 0.000117 1.04 143.60
368. D(C 40,C 20,C 19,H 64) -102.42 -0.000025 1.27 -101.15
369. D(C 40,C 20,C 19,C 18) 19.11 -0.000346 1.22 20.33
370. D(C 21,C 20,C 19,H 65) -40.69 -0.000015 1.04 -39.65
371. D(C 21,C 20,C 19,H 64) 74.33 -0.000157 1.27 75.60
372. D(C 21,C 20,C 19,C 18) -164.14 -0.000477 1.22 -162.91
373. D(C 22,C 21,C 20,C 19) -179.58 -0.000745 0.16 -179.42
374. D(H 66,C 21,C 20,C 40) 177.81 -0.000621 0.16 177.97
375. D(H 66,C 21,C 20,C 19) 0.97 -0.000525 0.17 1.14
376. D(C 22,C 21,C 20,C 40) -2.74 -0.000841 0.16 -2.59
377. D(C 42,C 22,C 21,H 66) -175.01 0.000607 0.25 -174.76
378. D(C 42,C 22,C 21,C 20) 5.53 0.000827 0.26 5.79
379. D(C 23,C 22,C 21,H 66) 7.73 0.001187 0.17 7.91
380. D(C 23,C 22,C 21,C 20) -171.72 0.001406 0.18 -171.54
381. D(H 67,C 23,C 22,C 42) -180.00 0.000486 -0.82 -180.81
382. D(H 67,C 23,C 22,C 21) -2.78 -0.000170 -0.74 -3.52
383. D(C 24,C 23,C 22,C 42) -4.19 -0.000898 0.34 -3.85
384. D(C 24,C 23,C 22,C 21) 173.02 -0.001554 0.42 173.44
385. D(C 29,C 24,C 23,H 67) -176.39 -0.000108 1.14 -175.25
386. D(C 29,C 24,C 23,C 22) 7.82 0.001301 0.01 7.83
387. D(C 25,C 24,C 23,H 67) 7.84 0.001117 0.81 8.65
388. D(C 25,C 24,C 23,C 22) -167.95 0.002526 -0.32 -168.27
389. D(H 68,C 25,C 24,C 29) 175.03 -0.000782 0.19 175.22
390. D(H 68,C 25,C 24,C 23) -9.20 -0.002045 0.52 -8.68
391. D(C 26,C 25,C 24,C 29) -7.29 -0.001862 0.43 -6.86
392. D(C 26,C 25,C 24,C 23) 168.48 -0.003125 0.76 169.24
393. D(H 69,C 26,C 25,H 68) 4.27 0.000774 0.02 4.28
394. D(H 69,C 26,C 25,C 24) -173.36 0.001877 -0.23 -173.59
395. D(C 27,C 26,C 25,H 68) -175.92 0.000231 0.23 -175.69
396. D(C 27,C 26,C 25,C 24) 6.45 0.001334 -0.01 6.44
397. D(C 28,C 27,C 26,H 69) -178.32 -0.000028 -0.21 -178.53
398. D(C 28,C 27,C 26,C 25) 1.87 0.000510 -0.43 1.44
399. D(C 0,C 27,C 26,H 69) 1.27 0.000808 -0.92 0.35
400. D(C 0,C 27,C 26,C 25) -178.54 0.001346 -1.14 -179.68
401. D(C 28,C 27,C 0,H 43) 165.08 0.000460 0.02 165.10
402. D(C 28,C 27,C 0,C 1) -16.97 -0.001503 0.49 -16.48
403. D(C 26,C 27,C 0,H 43) -14.51 -0.000382 0.73 -13.77
404. D(C 26,C 27,C 0,C 1) 163.44 -0.002345 1.21 164.65
405. D(C 33,C 28,C 27,C 26) 174.10 0.000604 -0.34 173.76
406. D(C 33,C 28,C 27,C 0) -5.50 -0.000242 0.37 -5.13
407. D(C 29,C 28,C 27,C 26) -9.44 -0.002224 0.48 -8.96
408. D(C 29,C 28,C 27,C 0) 170.97 -0.003071 1.18 172.15
409. D(C 30,C 29,C 28,C 33) 12.68 0.001207 0.52 13.20
410. D(C 30,C 29,C 28,C 27) -163.70 0.003919 -0.35 -164.04
411. D(C 24,C 29,C 28,C 33) -175.20 -0.000999 0.79 -174.41
412. D(C 24,C 29,C 28,C 27) 8.43 0.001713 -0.08 8.35
413. D(C 30,C 29,C 24,C 25) 172.04 -0.002090 -0.11 171.93
414. D(C 30,C 29,C 24,C 23) -3.80 -0.000869 -0.40 -4.20
415. D(C 28,C 29,C 24,C 25) -0.14 0.000372 -0.38 -0.52
416. D(C 28,C 29,C 24,C 23) -175.98 0.001592 -0.68 -176.65
417. D(C 42,C 30,C 29,C 28) 168.17 -0.002681 0.74 168.91
418. D(C 42,C 30,C 29,C 24) -3.79 -0.000233 0.46 -3.33
419. D(C 31,C 30,C 29,C 28) -1.82 -0.001813 0.78 -1.04
420. D(C 31,C 30,C 29,C 24) -173.79 0.000634 0.51 -173.28
421. D(C 34,C 31,C 30,C 42) -3.78 -0.001145 0.19 -3.59
422. D(C 34,C 31,C 30,C 29) 166.11 -0.001943 0.13 166.25
423. D(C 32,C 31,C 30,C 42) -173.58 0.000137 -0.50 -174.08
424. D(C 32,C 31,C 30,C 29) -3.68 -0.000660 -0.55 -4.24
425. D(C 33,C 32,C 31,C 34) -171.25 0.004637 -1.62 -172.87
426. D(C 33,C 32,C 31,C 30) -1.80 0.003003 -0.96 -2.76
427. D(C 5,C 32,C 31,C 34) -15.49 -0.000980 0.27 -15.22
428. D(C 5,C 32,C 31,C 30) 153.96 -0.002614 0.93 154.89
429. D(C 33,C 32,C 5,C 6) -164.18 0.000356 0.65 -163.53
430. D(C 33,C 32,C 5,C 4) 21.17 0.001911 -2.37 18.81
431. D(C 31,C 32,C 5,C 6) 39.62 0.005643 -0.80 38.82
432. D(C 31,C 32,C 5,C 4) -135.03 0.007198 -3.81 -138.84
433. D(H 70,C 33,C 32,C 5) 98.40 0.006553 0.47 98.87
434. D(C 28,C 33,C 32,C 31) 11.45 -0.002680 2.16 13.61
435. D(C 28,C 33,C 32,C 5) -142.31 0.007923 0.38 -141.93
436. D(C 2,C 33,C 32,C 5) -24.66 0.004149 0.57 -24.09
437. D(H 70,C 33,C 28,C 29) 103.14 0.001291 -2.03 101.10
438. D(H 70,C 33,C 28,C 27) -80.40 -0.001374 -1.20 -81.59
439. D(C 32,C 33,C 28,C 29) -16.75 0.001219 -1.93 -18.69
440. D(C 32,C 33,C 28,C 27) 159.71 -0.001447 -1.10 158.62
441. D(C 2,C 33,C 28,C 29) -134.63 0.006859 -1.89 -136.52
442. D(C 2,C 33,C 28,C 27) 41.84 0.004194 -1.06 40.78
443. D(H 70,C 33,C 2,H 45) 176.24 0.000510 0.88 177.12
444. D(H 70,C 33,C 2,C 3) -70.13 -0.003723 0.78 -69.34
445. D(H 70,C 33,C 2,C 1) 61.05 -0.000069 0.90 61.95
446. D(C 32,C 33,C 2,H 45) -63.86 -0.000688 0.58 -63.28
447. D(C 32,C 33,C 2,C 3) 49.78 -0.004920 0.48 50.26
448. D(C 2,C 33,C 32,C 31) 129.10 -0.006453 2.35 131.45
449. D(C 32,C 33,C 2,C 1) -179.05 -0.001267 0.60 -178.45
450. D(C 28,C 33,C 2,H 45) 57.88 -0.003168 0.88 58.77
451. D(C 28,C 33,C 2,C 3) 171.52 -0.007400 0.78 172.30
452. D(H 70,C 33,C 32,C 31) -107.85 -0.004049 2.25 -105.59
453. D(C 28,C 33,C 2,C 1) -57.31 -0.003747 0.91 -56.40
454. D(C 36,C 34,C 31,C 32) 179.01 -0.000265 0.32 179.33
455. D(C 36,C 34,C 31,C 30) 9.37 0.001873 -0.38 8.99
456. D(C 35,C 34,C 31,C 32) -1.71 0.001431 0.41 -1.30
457. D(C 35,C 34,C 31,C 30) -171.35 0.003569 -0.29 -171.64
458. D(C 10,C 35,C 34,C 31) -170.25 0.000898 -0.75 -170.99
459. D(C 6,C 35,C 34,C 36) 174.69 0.000833 0.18 174.88
460. D(C 6,C 35,C 34,C 31) -4.61 -0.000804 0.10 -4.51
461. D(C 34,C 35,C 10,C 11) -0.20 -0.001643 0.92 0.72
462. D(C 34,C 35,C 10,C 9) -178.30 0.000250 1.17 -177.13
463. D(C 6,C 35,C 10,C 11) -164.01 0.004556 -0.19 -164.20
464. D(C 6,C 35,C 10,C 9) 17.89 0.006448 0.05 17.94
465. D(C 34,C 35,C 6,C 7) -155.84 0.002709 -1.83 -157.67
466. D(C 34,C 35,C 6,C 5) 29.97 0.005771 -1.05 28.92
467. D(C 10,C 35,C 6,C 7) 9.53 0.000520 -0.95 8.58
468. D(C 10,C 35,C 34,C 36) 9.06 0.002535 -0.66 8.40
469. D(C 10,C 35,C 6,C 5) -164.66 0.003582 -0.17 -164.83
470. D(C 41,C 36,C 34,C 35) 170.13 -0.003015 0.25 170.38
471. D(C 41,C 36,C 34,C 31) -10.56 -0.001323 0.34 -10.22
472. D(C 37,C 36,C 34,C 35) -4.25 -0.000212 -0.10 -4.34
473. D(C 37,C 36,C 34,C 31) 175.06 0.001481 -0.01 175.06
474. D(C 38,C 37,C 36,C 34) 172.79 -0.002558 0.21 172.99
475. D(C 11,C 37,C 36,C 41) 176.46 -0.000793 0.29 176.74
476. D(C 11,C 37,C 36,C 34) -9.21 -0.003602 0.64 -8.57
477. D(C 38,C 37,C 11,C 12) -4.91 -0.001404 0.46 -4.45
478. D(C 38,C 37,C 11,C 10) -163.70 0.002963 0.11 -163.59
479. D(C 36,C 37,C 11,C 12) 177.12 -0.000290 0.02 177.14
480. D(C 38,C 37,C 36,C 41) -1.55 0.000251 -0.15 -1.70
481. D(C 36,C 37,C 11,C 10) 18.33 0.004077 -0.33 18.00
482. D(C 39,C 38,C 37,C 36) -3.46 -0.000128 0.17 -3.29
483. D(C 39,C 38,C 37,C 11) 178.55 0.000954 -0.26 178.29
484. D(C 14,C 38,C 37,C 36) 174.41 -0.000810 0.32 174.73
485. D(C 14,C 38,C 37,C 11) -3.57 0.000272 -0.11 -3.69
486. D(C 39,C 38,C 14,C 15) -2.24 0.000026 0.24 -1.99
487. D(C 39,C 38,C 14,C 13) 174.82 0.000580 0.47 175.29
488. D(C 37,C 38,C 14,C 15) 179.87 0.000711 0.09 179.96
489. D(C 37,C 38,C 14,C 13) -3.07 0.001265 0.32 -2.76
490. D(C 40,C 39,C 38,C 14) -172.15 0.000496 -0.16 -172.31
491. D(C 17,C 39,C 38,C 37) -177.14 -0.000676 0.08 -177.06
492. D(C 17,C 39,C 38,C 14) 4.96 0.000026 -0.07 4.89
493. D(C 40,C 39,C 17,C 18) -8.31 -0.000420 -0.09 -8.40
494. D(C 40,C 39,C 17,C 16) 173.53 -0.000454 -0.08 173.45
495. D(C 38,C 39,C 17,C 18) 174.57 -0.000000 -0.18 174.40
496. D(C 40,C 39,C 38,C 37) 5.75 -0.000206 -0.00 5.75
497. D(C 38,C 39,C 17,C 16) -3.58 -0.000034 -0.17 -3.75
498. D(C 41,C 40,C 20,C 21) -2.71 -0.000213 -0.32 -3.03
499. D(C 41,C 40,C 20,C 19) 173.99 -0.000480 -0.32 173.68
500. D(C 39,C 40,C 20,C 21) -179.33 -0.000107 -0.27 -179.60
501. D(C 39,C 40,C 20,C 19) -2.63 -0.000374 -0.27 -2.90
502. D(C 41,C 40,C 39,C 38) -3.01 0.000403 -0.19 -3.21
503. D(C 41,C 40,C 39,C 17) 179.88 0.000848 -0.29 179.59
504. D(C 20,C 40,C 39,C 38) 173.61 0.000271 -0.24 173.37
505. D(C 20,C 40,C 39,C 17) -3.50 0.000716 -0.33 -3.83
506. D(C 42,C 41,C 40,C 39) -178.10 0.000779 0.01 -178.08
507. D(C 42,C 41,C 40,C 20) 5.28 0.001000 0.06 5.34
508. D(C 36,C 41,C 40,C 39) -2.03 -0.000400 0.22 -1.81
509. D(C 36,C 41,C 40,C 20) -178.65 -0.000179 0.27 -178.39
510. D(C 42,C 41,C 36,C 37) -179.55 -0.001404 0.16 -179.40
511. D(C 42,C 41,C 36,C 34) 6.10 0.001281 -0.18 5.91
512. D(C 40,C 41,C 36,C 37) 4.31 -0.000090 -0.04 4.27
513. D(C 40,C 41,C 36,C 34) -170.04 0.002596 -0.38 -170.43
514. D(C 30,C 42,C 41,C 36) -0.64 -0.000289 0.02 -0.61
515. D(C 22,C 42,C 41,C 40) -2.44 -0.000974 0.36 -2.08
516. D(C 22,C 42,C 41,C 36) -178.57 0.000281 0.16 -178.41
517. D(C 41,C 42,C 30,C 31) -0.40 0.000700 -0.03 -0.43
518. D(C 41,C 42,C 30,C 29) -170.50 0.001045 0.03 -170.47
519. D(C 22,C 42,C 30,C 31) 177.51 0.000165 -0.16 177.34
520. D(C 22,C 42,C 30,C 29) 7.41 0.000509 -0.10 7.31
521. D(C 41,C 42,C 22,C 23) 174.40 -0.000645 -0.43 173.97
522. D(C 41,C 42,C 22,C 21) -2.85 0.000086 -0.50 -3.34
523. D(C 30,C 42,C 22,C 23) -3.58 -0.000171 -0.30 -3.88
524. D(C 30,C 42,C 41,C 40) 175.50 -0.001544 0.22 175.72
525. D(C 30,C 42,C 22,C 21) 179.17 0.000560 -0.37 178.80
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 41 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.908811 -2.265327 4.567474
C 5.829961 -1.673323 3.377047
C 7.080987 -1.141190 2.749398
C 6.943904 -0.687616 1.303651
C 8.097393 0.263627 0.986184
C 9.358447 -0.535696 1.315645
C 10.507654 -0.283217 0.573664
C 10.498388 -0.126175 -0.927827
C 11.125492 1.258184 -1.129035
C 12.605690 1.239044 -0.725569
C 12.841537 0.539893 0.580808
C 14.079509 0.451118 1.214665
C 15.220832 1.183597 0.560498
C 16.561192 1.126789 1.290139
C 16.482824 0.840317 2.758723
C 17.612732 1.054430 3.525197
C 17.603832 0.796907 4.884625
C 16.486463 0.257092 5.492161
C 16.522720 0.030389 6.975623
C 15.556303 -1.041670 7.468021
C 14.307259 -1.184944 6.645564
C 13.247541 -1.844451 7.190620
C 12.037432 -2.035904 6.482716
C 10.921413 -2.554612 7.122977
C 9.692450 -2.618989 6.471410
C 8.502625 -2.911297 7.178833
C 7.287784 -2.758707 6.583387
C 7.198209 -2.437732 5.214509
C 8.359248 -2.306337 4.464153
C 9.621248 -2.303659 5.082599
C 10.774984 -1.841650 4.391252
C 10.679066 -1.387347 3.034307
C 9.459716 -1.479282 2.349817
C 8.237345 -2.103744 2.974653
C 11.805295 -0.650267 2.482522
C 11.724205 -0.016477 1.216045
C 13.020693 -0.550430 3.179563
C 14.134239 0.085542 2.569372
C 15.326587 0.316529 3.351441
C 15.349111 -0.025546 4.722255
C 14.230073 -0.716413 5.309231
C 13.095485 -0.988174 4.539579
C 11.964197 -1.634533 5.116609
H 5.029205 -2.607233 5.094054
H 4.899201 -1.576637 2.839350
H 7.426433 -0.260525 3.324616
H 5.952982 -0.243700 1.187263
H 7.033489 -1.519809 0.599685
H 7.990711 1.246173 1.437751
H 8.192029 0.372114 -0.095049
H 9.475439 -0.128762 -1.304098
H 11.054688 -0.890065 -1.473703
H 11.061035 1.583395 -2.170966
H 10.567458 1.972614 -0.519112
H 13.138262 0.657515 -1.492449
H 13.016287 2.248648 -0.745516
H 14.902150 2.227451 0.464640
H 15.373535 0.800232 -0.451166
H 17.188268 0.340218 0.852363
H 17.087159 2.070542 1.126824
H 18.503099 1.448341 3.055499
H 18.487281 0.991995 5.476208
H 16.315039 0.983113 7.475410
H 17.541363 -0.254699 7.252636
H 16.065237 -2.012933 7.465276
H 15.275229 -0.836623 8.503386
H 13.315040 -2.231772 8.197957
H 10.997113 -2.866068 8.154838
H 8.579816 -3.224507 8.209849
H 6.377955 -2.882429 7.153839
H 8.082311 -3.094848 2.519508
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.166035 -4.280849 8.631276
1 C 6.0000 0 12.011 11.017030 -3.162123 6.381694
2 C 6.0000 0 12.011 13.381126 -2.156537 5.195609
3 C 6.0000 0 12.011 13.122077 -1.299405 2.463543
4 C 6.0000 0 12.011 15.301855 0.498182 1.863617
5 C 6.0000 0 12.011 17.684902 -1.012318 2.486209
6 C 6.0000 0 12.011 19.856588 -0.535202 1.084069
7 C 6.0000 0 12.011 19.839078 -0.238436 -1.753339
8 C 6.0000 0 12.011 21.024132 2.377623 -2.133568
9 C 6.0000 0 12.011 23.821302 2.341455 -1.371126
10 C 6.0000 0 12.011 24.266988 1.020250 1.097568
11 C 6.0000 0 12.011 26.606416 0.852490 2.295384
12 C 6.0000 0 12.011 28.763205 2.236675 1.059188
13 C 6.0000 0 12.011 31.296118 2.129323 2.438010
14 C 6.0000 0 12.011 31.148023 1.587970 5.213231
15 C 6.0000 0 12.011 33.283239 1.992584 6.661657
16 C 6.0000 0 12.011 33.266421 1.505937 9.230604
17 C 6.0000 0 12.011 31.154899 0.485834 10.378680
18 C 6.0000 0 12.011 31.223417 0.057427 13.182018
19 C 6.0000 0 12.011 29.397153 -1.968470 14.112514
20 C 6.0000 0 12.011 27.036802 -2.239219 12.558296
21 C 6.0000 0 12.011 25.034224 -3.485507 13.588303
22 C 6.0000 0 12.011 22.747449 -3.847302 12.250558
23 C 6.0000 0 12.011 20.638480 -4.827518 13.460477
24 C 6.0000 0 12.011 18.316076 -4.949172 12.229193
25 C 6.0000 0 12.011 16.067633 -5.501554 13.566028
26 C 6.0000 0 12.011 13.771916 -5.213201 12.440799
27 C 6.0000 0 12.011 13.602644 -4.606646 9.853993
28 C 6.0000 0 12.011 15.796690 -4.358345 8.436026
29 C 6.0000 0 12.011 18.181524 -4.353285 9.604720
30 C 6.0000 0 12.011 20.361768 -3.480215 8.298263
31 C 6.0000 0 12.011 20.180510 -2.621706 5.734009
32 C 6.0000 0 12.011 17.876272 -2.795438 4.440511
33 C 6.0000 0 12.011 15.566327 -3.975500 5.621279
34 C 6.0000 0 12.011 22.308775 -1.228827 4.691287
35 C 6.0000 0 12.011 22.155537 -0.031138 2.297992
36 C 6.0000 0 12.011 24.605544 -1.040161 6.008504
37 C 6.0000 0 12.011 26.709841 0.161650 4.855410
38 C 6.0000 0 12.011 28.963052 0.598153 6.333306
39 C 6.0000 0 12.011 29.005616 -0.048275 8.923770
40 C 6.0000 0 12.011 26.890941 -1.353824 10.032993
41 C 6.0000 0 12.011 24.746880 -1.867378 8.578562
42 C 6.0000 0 12.011 22.609055 -3.088819 9.668989
43 H 1.0000 0 1.008 9.503820 -4.926956 9.626367
44 H 1.0000 0 1.008 9.258149 -2.979412 5.365593
45 H 1.0000 0 1.008 14.033924 -0.492321 6.282614
46 H 1.0000 0 1.008 11.249506 -0.460526 2.243601
47 H 1.0000 0 1.008 13.291368 -2.872023 1.133241
48 H 1.0000 0 1.008 15.100256 2.354926 2.716956
49 H 1.0000 0 1.008 15.480690 0.703194 -0.179617
50 H 1.0000 0 1.008 17.905985 -0.243325 -2.464388
51 H 1.0000 0 1.008 20.890332 -1.681980 -2.784895
52 H 1.0000 0 1.008 20.902326 2.992182 -4.102531
53 H 1.0000 0 1.008 19.969602 3.727701 -0.980980
54 H 1.0000 0 1.008 24.827718 1.242524 -2.820320
55 H 1.0000 0 1.008 24.597217 4.249329 -1.408821
56 H 1.0000 0 1.008 28.160982 4.209273 0.878042
57 H 1.0000 0 1.008 29.051771 1.512219 -0.852581
58 H 1.0000 0 1.008 32.481119 0.642918 1.610732
59 H 1.0000 0 1.008 32.290051 3.912758 2.129389
60 H 1.0000 0 1.008 34.965789 2.736968 5.774056
61 H 1.0000 0 1.008 34.935898 1.874599 10.348534
62 H 1.0000 0 1.008 30.830956 1.857815 14.126478
63 H 1.0000 0 1.008 33.148372 -0.481312 13.705496
64 H 1.0000 0 1.008 30.358899 -3.803891 14.107327
65 H 1.0000 0 1.008 28.866000 -1.580989 16.069070
66 H 1.0000 0 1.008 25.161779 -4.217438 15.491893
67 H 1.0000 0 1.008 20.781532 -5.416083 15.410411
68 H 1.0000 0 1.008 16.213502 -6.093434 15.514366
69 H 1.0000 0 1.008 12.052589 -5.447002 13.518797
70 H 1.0000 0 1.008 15.273354 -5.848415 4.761179
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:43.854
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.87000442953905
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4193753 -0.108419E+03 0.123E-01 1.24 0.0 T
2 -108.4193715 0.381005E-05 0.750E-02 1.23 1.0 T
3 -108.4190240 0.347471E-03 0.625E-02 1.24 1.0 T
4 -108.4193965 -0.372518E-03 0.715E-03 1.24 1.7 T
5 -108.4194000 -0.342235E-05 0.210E-03 1.24 5.6 T
6 -108.4194002 -0.259103E-06 0.843E-04 1.24 14.1 T
7 -108.4194002 -0.279984E-08 0.547E-04 1.24 21.7 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6514405 -17.7266
... ... ... ...
94 2.0000 -0.3833637 -10.4319
95 2.0000 -0.3803390 -10.3495
96 2.0000 -0.3755441 -10.2191
97 2.0000 -0.3660770 -9.9615
98 2.0000 -0.3635998 -9.8941
99 2.0000 -0.3494865 -9.5100
100 2.0000 -0.3275442 -8.9129 (HOMO)
101 -0.2821291 -7.6771 (LUMO)
102 -0.2442083 -6.6452
103 -0.2433218 -6.6211
104 -0.2300670 -6.2604
105 -0.2259251 -6.1477
... ... ...
200 0.7499610 20.4075
-------------------------------------------------------------
HL-Gap 0.0454151 Eh 1.2358 eV
Fermi-level -0.3048366 Eh -8.2950 eV
SCC (total) 0 d, 0 h, 0 min, 0.145 sec
SCC setup ... 0 min, 0.001 sec ( 0.438%)
Dispersion ... 0 min, 0.002 sec ( 1.076%)
classical contributions ... 0 min, 0.000 sec ( 0.244%)
integral evaluation ... 0 min, 0.020 sec ( 13.852%)
iterations ... 0 min, 0.046 sec ( 31.829%)
molecular gradient ... 0 min, 0.075 sec ( 51.934%)
printout ... 0 min, 0.001 sec ( 0.618%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.500941944820 Eh ::
:: gradient norm 0.113437890015 Eh/a0 ::
:: HOMO-LUMO gap 1.235807362987 eV ::
::.................................................::
:: SCC energy -108.419400230645 Eh ::
:: -> isotropic ES 0.005846441003 Eh ::
:: -> anisotropic ES 0.012290038074 Eh ::
:: -> anisotropic XC 0.047662139267 Eh ::
:: -> dispersion -0.113537661415 Eh ::
:: repulsion energy 1.918463474838 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.500941944820 Eh |
| GRADIENT NORM 0.113437890015 Eh/α |
| HOMO-LUMO GAP 1.235807362987 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:44.028
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.174 sec
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.146 sec
* cpu-time: 0 d, 0 h, 0 min, 0.145 sec
* ratio c/w: 0.994 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.500941944820
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.500941945 Eh
Current gradient norm .... 0.113437890 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 .... 0.015795637
Lowest eigenvalues of augmented Hessian:
-1.354023504 -0.026003390 0.000449261 0.007055747 0.008974304
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.944507608
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0557688375 RMS(Int)= 0.3868981685
Iter 1: RMS(Cart)= 0.0011354535 RMS(Int)= 0.0003959474
Iter 2: RMS(Cart)= 0.0000494424 RMS(Int)= 0.0000154795
Iter 3: RMS(Cart)= 0.0000026150 RMS(Int)= 0.0000009326
Iter 4: RMS(Cart)= 0.0000001390 RMS(Int)= 0.0000000508
Iter 5: RMS(Cart)= 0.0000000080 RMS(Int)= 0.0000000029
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0080834161 0.0000050000 NO
RMS gradient 0.0035642468 0.0001000000 NO
MAX gradient 0.0225205043 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0922221792 0.0040000000 NO
........................................................
Max(Bonds) 0.0113 Max(Angles) 0.89
Max(Dihed) 5.28 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3318 0.001384 0.0008 1.3327
2. B(C 2,C 1) 1.4974 0.001478 0.0004 1.4978
3. B(C 3,C 2) 1.5214 -0.000735 -0.0002 1.5212
4. B(C 4,C 3) 1.5285 0.005001 0.0003 1.5288
5. B(C 5,C 4) 1.5290 0.001599 0.0023 1.5312
6. B(C 6,C 5) 1.3910 -0.015008 -0.0113 1.3798
7. B(C 7,C 6) 1.5097 -0.001508 0.0038 1.5135
8. B(C 8,C 7) 1.5330 0.001188 0.0005 1.5335
9. B(C 9,C 8) 1.5343 0.004167 -0.0017 1.5326
10. B(C 10,C 9) 1.5004 -0.001336 0.0009 1.5013
11. B(C 11,C 10) 1.3936 0.013182 -0.0055 1.3882
12. B(C 12,C 11) 1.5057 0.000645 -0.0004 1.5052
13. B(C 13,C 12) 1.5271 -0.000203 0.0002 1.5274
14. B(C 14,C 13) 1.4983 -0.000607 0.0002 1.4985
15. B(C 15,C 14) 1.3820 0.002630 -0.0011 1.3810
16. B(C 16,C 15) 1.3836 -0.003572 0.0013 1.3849
17. B(C 17,C 16) 1.3817 0.002637 -0.0009 1.3807
18. B(C 18,C 17) 1.5011 -0.000340 -0.0001 1.5010
19. B(C 19,C 18) 1.5250 -0.000885 0.0000 1.5250
20. B(C 20,C 19) 1.5024 0.000078 -0.0001 1.5023
21. B(C 21,C 20) 1.3620 0.000523 -0.0007 1.3613
22. B(C 22,C 21) 1.4150 -0.001945 0.0016 1.4166
23. B(C 23,C 22) 1.3873 0.001381 -0.0003 1.3870
24. B(C 24,C 23) 1.3925 -0.001582 0.0009 1.3934
25. B(C 25,C 24) 1.4148 0.000916 0.0007 1.4155
26. B(C 26,C 25) 1.3615 0.001003 0.0002 1.3617
27. B(C 27,C 26) 1.4089 -0.000136 0.0011 1.4099
28. B(C 27,C 0) 1.4529 -0.000478 0.0007 1.4536
29. B(C 28,C 27) 1.3886 -0.000510 -0.0026 1.3861
30. B(C 29,C 28) 1.4054 -0.001282 0.0025 1.4079
31. B(C 29,C 24) 1.4259 -0.000485 -0.0005 1.4255
32. B(C 30,C 29) 1.4222 0.001259 -0.0021 1.4201
33. B(C 31,C 30) 1.4342 -0.001425 0.0062 1.4404
34. B(C 32,C 31) 1.4014 -0.013737 -0.0019 1.3994
35. B(C 32,C 5) 1.4036 -0.003789 0.0054 1.4091
36. B(C 33,C 32) 1.5082 -0.004537 -0.0036 1.5046
37. B(C 33,C 28) 1.5081 -0.002413 -0.0013 1.5069
38. B(C 33,C 2) 1.5213 -0.003617 0.0005 1.5218
39. B(C 34,C 31) 1.4547 0.022521 -0.0033 1.4514
40. B(C 35,C 34) 1.4185 -0.005425 -0.0023 1.4162
41. B(C 35,C 10) 1.4005 -0.010493 0.0019 1.4024
42. B(C 35,C 6) 1.4014 -0.002302 0.0047 1.4060
43. B(C 36,C 34) 1.4046 -0.006323 0.0033 1.4080
44. B(C 37,C 36) 1.4201 0.006940 -0.0033 1.4168
45. B(C 37,C 11) 1.4042 -0.008930 0.0031 1.4073
46. B(C 38,C 37) 1.4445 0.005535 -0.0024 1.4421
47. B(C 38,C 14) 1.4009 -0.002837 0.0011 1.4020
48. B(C 39,C 38) 1.4130 -0.002486 0.0004 1.4135
49. B(C 39,C 17) 1.4022 -0.002179 0.0011 1.4034
50. B(C 40,C 39) 1.4402 0.005846 -0.0015 1.4386
51. B(C 40,C 20) 1.4182 -0.001653 0.0023 1.4205
52. B(C 41,C 40) 1.3977 -0.001023 -0.0010 1.3967
53. B(C 41,C 36) 1.4307 0.004070 -0.0012 1.4295
54. B(C 42,C 41) 1.4250 0.004019 0.0013 1.4263
55. B(C 42,C 30) 1.4083 0.000498 -0.0021 1.4062
56. B(C 42,C 22) 1.4257 0.000377 0.0001 1.4259
57. B(H 43,C 0) 1.0807 0.000121 -0.0001 1.0805
58. B(H 44,C 1) 1.0793 -0.000116 0.0001 1.0793
59. B(H 45,C 2) 1.1071 0.000690 -0.0001 1.1070
60. B(H 46,C 3) 1.0920 -0.000819 0.0001 1.0922
61. B(H 47,C 3) 1.0937 0.000682 -0.0003 1.0934
62. B(H 48,C 4) 1.0866 0.002363 -0.0007 1.0859
63. B(H 49,C 4) 1.0908 -0.001034 -0.0008 1.0900
64. B(H 50,C 7) 1.0900 -0.000267 -0.0005 1.0895
65. B(H 51,C 7) 1.0913 0.002033 -0.0004 1.0910
66. B(H 52,C 8) 1.0934 -0.000518 0.0003 1.0937
67. B(H 53,C 8) 1.0926 0.000513 -0.0004 1.0922
68. B(H 54,C 9) 1.1000 0.000292 0.0003 1.1002
69. B(H 55,C 9) 1.0901 -0.000480 0.0003 1.0904
70. B(H 56,C 12) 1.0956 0.000027 -0.0001 1.0955
71. B(H 57,C 12) 1.0926 -0.000491 0.0005 1.0931
72. B(H 58,C 13) 1.0971 0.000277 -0.0002 1.0968
73. B(H 59,C 13) 1.0927 -0.000151 0.0002 1.0929
74. B(H 60,C 15) 1.0810 -0.000017 0.0001 1.0811
75. B(H 61,C 16) 1.0810 -0.000001 0.0000 1.0810
76. B(H 62,C 18) 1.0957 0.000089 0.0000 1.0957
77. B(H 63,C 18) 1.0935 0.000093 -0.0001 1.0933
78. B(H 64,C 19) 1.0965 0.000204 0.0000 1.0965
79. B(H 65,C 19) 1.0923 -0.000076 -0.0001 1.0922
80. B(H 66,C 21) 1.0813 -0.000107 0.0001 1.0815
81. B(H 67,C 23) 1.0805 -0.000169 0.0002 1.0807
82. B(H 68,C 25) 1.0803 -0.000105 0.0000 1.0803
83. B(H 69,C 26) 1.0810 0.000067 -0.0001 1.0809
84. B(H 70,C 33) 1.1016 0.000288 -0.0001 1.1015
85. A(C 1,C 0,C 27) 120.22 -0.000821 -0.09 120.13
86. A(C 27,C 0,H 43) 117.89 0.000550 0.02 117.91
87. A(C 1,C 0,H 43) 121.87 0.000227 0.08 121.95
88. A(C 0,C 1,C 2) 118.89 0.000600 0.01 118.90
89. A(C 0,C 1,H 44) 122.42 -0.000146 -0.05 122.38
90. A(C 2,C 1,H 44) 118.68 -0.000438 0.01 118.68
91. A(C 33,C 2,H 45) 100.91 0.000452 0.07 100.98
92. A(C 3,C 2,C 33) 113.44 0.000785 -0.39 113.05
93. A(C 1,C 2,H 45) 109.00 0.001235 -0.13 108.87
94. A(C 1,C 2,C 33) 110.37 -0.002658 0.36 110.73
95. A(C 1,C 2,C 3) 115.40 0.003661 0.02 115.43
96. A(C 3,C 2,H 45) 106.54 -0.003935 0.06 106.60
97. A(C 2,C 3,C 4) 108.36 0.003047 0.02 108.38
98. A(C 4,C 3,H 46) 114.18 -0.002197 -0.12 114.06
99. A(C 2,C 3,H 47) 112.17 -0.000548 0.07 112.24
100. A(C 4,C 3,H 47) 106.14 -0.000030 0.01 106.15
101. A(C 2,C 3,H 46) 107.71 -0.001059 0.03 107.74
102. A(H 46,C 3,H 47) 108.36 0.000754 0.01 108.37
103. A(C 3,C 4,H 48) 113.73 0.001518 -0.02 113.71
104. A(C 3,C 4,H 49) 109.47 0.002897 -0.53 108.94
105. A(C 5,C 4,H 48) 117.66 0.011592 -0.48 117.18
106. A(C 3,C 4,C 5) 104.62 -0.010061 0.66 105.28
107. A(H 48,C 4,H 49) 109.30 0.000417 -0.22 109.08
108. A(C 5,C 4,H 49) 101.19 -0.007547 0.47 101.66
109. A(C 4,C 5,C 6) 118.14 -0.009961 0.26 118.40
110. A(C 4,C 5,C 32) 124.73 0.001211 -0.89 123.84
111. A(C 6,C 5,C 32) 117.09 0.008738 0.66 117.76
112. A(C 7,C 6,C 35) 116.20 -0.000613 -0.84 115.35
113. A(C 5,C 6,C 35) 120.48 0.009866 -0.07 120.41
114. A(C 5,C 6,C 7) 122.98 -0.009538 0.36 123.33
115. A(C 6,C 7,H 51) 114.93 0.009156 -0.66 114.28
116. A(C 8,C 7,H 50) 109.92 0.001511 0.18 110.10
117. A(C 6,C 7,H 50) 110.42 -0.000649 0.45 110.87
118. A(C 6,C 7,C 8) 102.82 -0.010763 0.44 103.26
119. A(H 50,C 7,H 51) 107.70 -0.001935 -0.17 107.54
120. A(C 8,C 7,H 51) 110.97 0.002452 -0.24 110.73
121. A(C 7,C 8,C 9) 110.42 0.005011 -0.68 109.74
122. A(C 9,C 8,H 52) 108.13 -0.001174 0.08 108.21
123. A(C 7,C 8,H 52) 111.69 -0.003478 0.30 111.99
124. A(C 9,C 8,H 53) 110.74 -0.001315 0.22 110.96
125. A(H 52,C 8,H 53) 107.90 0.000898 0.05 107.95
126. A(C 7,C 8,H 53) 107.96 -0.000072 0.05 108.00
127. A(C 8,C 9,H 55) 110.30 0.002417 0.16 110.46
128. A(C 10,C 9,H 55) 112.85 0.001107 -0.02 112.83
129. A(C 8,C 9,C 10) 112.73 -0.002377 -0.22 112.51
130. A(C 10,C 9,H 54) 106.53 0.001113 0.09 106.62
131. A(C 8,C 9,H 54) 106.88 -0.002627 0.07 106.95
132. A(H 54,C 9,H 55) 107.13 0.000199 -0.09 107.04
133. A(C 11,C 10,C 35) 118.49 -0.004391 0.09 118.58
134. A(C 9,C 10,C 35) 117.04 -0.007190 0.17 117.21
135. A(C 9,C 10,C 11) 124.43 0.011502 -0.36 124.06
136. A(C 10,C 11,C 37) 119.34 -0.002499 -0.08 119.26
137. A(C 12,C 11,C 37) 121.08 0.000199 0.09 121.17
138. A(C 10,C 11,C 12) 116.41 0.000781 -0.08 116.33
139. A(H 56,C 12,H 57) 107.09 0.000664 -0.13 106.97
140. A(C 13,C 12,H 57) 107.86 -0.001328 0.08 107.94
141. A(C 11,C 12,C 13) 116.08 0.000117 0.15 116.23
142. A(C 11,C 12,H 57) 109.73 0.001308 -0.18 109.54
143. A(C 13,C 12,H 56) 109.42 0.000203 -0.00 109.42
144. A(C 11,C 12,H 56) 106.32 -0.000877 0.06 106.38
145. A(C 12,C 13,C 14) 115.44 -0.000038 0.05 115.48
146. A(H 58,C 13,H 59) 106.53 0.000067 -0.03 106.50
147. A(C 12,C 13,H 59) 108.60 -0.000420 -0.00 108.60
148. A(C 14,C 13,H 59) 109.68 0.000591 -0.14 109.54
149. A(C 14,C 13,H 58) 106.50 -0.000325 0.09 106.59
150. A(C 12,C 13,H 58) 109.74 0.000144 0.03 109.77
151. A(C 13,C 14,C 15) 118.11 -0.000109 -0.03 118.08
152. A(C 15,C 14,C 38) 119.87 0.000414 -0.00 119.87
153. A(C 13,C 14,C 38) 121.96 -0.000283 0.05 122.01
154. A(C 14,C 15,C 16) 120.72 -0.000844 0.04 120.76
155. A(C 16,C 15,H 60) 120.00 0.000681 -0.05 119.95
156. A(C 14,C 15,H 60) 119.27 0.000158 0.01 119.28
157. A(C 15,C 16,H 61) 119.92 0.000570 -0.06 119.86
158. A(C 17,C 16,H 61) 119.39 -0.000135 0.07 119.47
159. A(C 15,C 16,C 17) 120.66 -0.000440 -0.01 120.65
160. A(C 18,C 17,C 39) 122.12 0.001356 -0.19 121.93
161. A(C 16,C 17,C 39) 119.56 0.000347 0.00 119.56
162. A(C 16,C 17,C 18) 118.29 -0.001700 0.19 118.48
163. A(C 19,C 18,H 62) 110.11 0.000376 -0.07 110.04
164. A(C 19,C 18,H 63) 108.98 -0.000148 0.03 109.01
165. A(H 62,C 18,H 63) 106.72 -0.000082 0.09 106.81
166. A(C 17,C 18,H 63) 108.19 -0.000148 0.07 108.27
167. A(C 17,C 18,H 62) 108.35 0.000143 0.09 108.44
168. A(C 17,C 18,C 19) 114.20 -0.000147 -0.20 114.01
169. A(C 20,C 19,H 65) 108.84 0.000365 0.01 108.85
170. A(C 20,C 19,H 64) 107.46 -0.000297 0.08 107.54
171. A(C 18,C 19,C 20) 114.65 0.000024 -0.12 114.53
172. A(C 18,C 19,H 64) 109.13 -0.000098 -0.02 109.11
173. A(H 64,C 19,H 65) 106.74 -0.000057 0.11 106.85
174. A(C 18,C 19,H 65) 109.70 0.000050 -0.05 109.66
175. A(C 19,C 20,C 21) 118.29 -0.002448 0.24 118.54
176. A(C 21,C 20,C 40) 119.65 0.000849 -0.04 119.61
177. A(C 19,C 20,C 40) 121.98 0.001592 -0.20 121.78
178. A(C 20,C 21,C 22) 122.05 -0.000205 0.00 122.06
179. A(C 22,C 21,H 66) 118.10 0.000389 -0.06 118.04
180. A(C 20,C 21,H 66) 119.85 -0.000185 0.05 119.90
181. A(C 21,C 22,C 23) 120.51 -0.002021 0.12 120.63
182. A(C 23,C 22,C 42) 120.41 0.001863 -0.12 120.29
183. A(C 21,C 22,C 42) 119.03 0.000134 -0.00 119.03
184. A(C 22,C 23,C 24) 120.75 -0.000619 0.06 120.82
185. A(C 24,C 23,H 67) 119.69 0.000502 -0.00 119.69
186. A(C 22,C 23,H 67) 119.48 0.000070 0.06 119.55
187. A(C 23,C 24,C 29) 119.31 -0.000711 -0.10 119.21
188. A(C 23,C 24,C 25) 121.19 0.000521 0.14 121.33
189. A(C 25,C 24,C 29) 119.39 0.000123 -0.02 119.36
190. A(C 24,C 25,C 26) 120.57 -0.000433 0.04 120.61
191. A(C 26,C 25,H 68) 120.91 0.000111 -0.00 120.90
192. A(C 24,C 25,H 68) 118.49 0.000289 -0.02 118.47
193. A(C 25,C 26,C 27) 120.48 -0.000264 -0.01 120.47
194. A(C 27,C 26,H 69) 119.03 0.000616 -0.09 118.94
195. A(C 25,C 26,H 69) 120.49 -0.000351 0.10 120.59
196. A(C 26,C 27,C 28) 119.57 -0.000501 0.01 119.58
197. A(C 0,C 27,C 28) 119.35 -0.002555 0.16 119.51
198. A(C 0,C 27,C 26) 121.08 0.003069 -0.19 120.88
199. A(C 29,C 28,C 33) 120.46 -0.003376 -0.39 120.07
200. A(C 27,C 28,C 33) 118.61 0.002070 0.35 118.96
201. A(C 27,C 28,C 29) 120.88 0.001199 0.08 120.95
202. A(C 28,C 29,C 30) 121.01 -0.001325 0.01 121.02
203. A(C 24,C 29,C 30) 120.32 0.001593 0.03 120.35
204. A(C 24,C 29,C 28) 118.23 -0.000533 -0.02 118.21
205. A(C 31,C 30,C 42) 119.82 -0.001866 0.06 119.88
206. A(C 29,C 30,C 42) 118.85 -0.000536 0.08 118.93
207. A(C 29,C 30,C 31) 120.57 0.002305 -0.15 120.42
208. A(C 32,C 31,C 34) 121.44 0.003231 0.08 121.52
209. A(C 30,C 31,C 34) 117.88 0.000432 -0.13 117.75
210. A(C 30,C 31,C 32) 119.97 -0.003873 0.08 120.05
211. A(C 31,C 32,C 33) 122.01 0.005593 -0.37 121.64
212. A(C 5,C 32,C 33) 121.68 0.006734 0.84 122.52
213. A(C 5,C 32,C 31) 112.24 -0.014607 0.13 112.38
214. A(C 28,C 33,C 32) 113.53 0.000846 0.29 113.82
215. A(C 2,C 33,C 32) 107.02 -0.004566 -0.19 106.83
216. A(C 2,C 33,C 28) 107.02 -0.000839 0.13 107.15
217. A(C 32,C 33,H 70) 108.39 -0.000871 -0.16 108.23
218. A(C 28,C 33,H 70) 107.37 0.001158 -0.12 107.25
219. A(C 2,C 33,H 70) 113.65 0.004462 0.07 113.72
220. A(C 35,C 34,C 36) 117.44 -0.003273 0.08 117.51
221. A(C 31,C 34,C 36) 121.18 -0.002147 0.05 121.22
222. A(C 31,C 34,C 35) 121.38 0.005434 -0.13 121.26
223. A(C 10,C 35,C 34) 122.47 0.008180 -0.15 122.32
224. A(C 6,C 35,C 34) 111.95 -0.018586 0.55 112.50
225. A(C 6,C 35,C 10) 124.08 0.009785 -0.10 123.98
226. A(C 37,C 36,C 41) 120.30 -0.000434 -0.04 120.26
227. A(C 34,C 36,C 41) 119.68 -0.000426 0.09 119.77
228. A(C 34,C 36,C 37) 119.81 0.000649 -0.03 119.77
229. A(C 36,C 37,C 38) 119.09 -0.000947 0.17 119.26
230. A(C 11,C 37,C 38) 120.85 0.000802 -0.10 120.75
231. A(C 11,C 37,C 36) 120.04 0.000121 -0.03 120.00
232. A(C 37,C 38,C 39) 119.98 0.000035 -0.07 119.90
233. A(C 14,C 38,C 39) 119.20 0.000609 -0.03 119.17
234. A(C 14,C 38,C 37) 120.80 -0.000663 0.12 120.91
235. A(C 38,C 39,C 40) 119.94 0.000681 -0.07 119.87
236. A(C 17,C 39,C 40) 120.21 -0.000611 0.09 120.30
237. A(C 17,C 39,C 38) 119.79 -0.000088 -0.00 119.79
238. A(C 39,C 40,C 41) 119.97 0.001217 0.04 120.02
239. A(C 20,C 40,C 41) 119.92 0.000642 -0.00 119.92
240. A(C 20,C 40,C 39) 120.02 -0.001866 -0.04 119.98
241. A(C 40,C 41,C 42) 120.64 -0.001438 0.04 120.69
242. A(C 36,C 41,C 42) 118.83 0.001904 -0.03 118.80
243. A(C 36,C 41,C 40) 120.42 -0.000534 -0.02 120.41
244. A(C 30,C 42,C 41) 121.91 0.001845 0.01 121.91
245. A(C 22,C 42,C 41) 118.35 -0.000096 -0.06 118.30
246. A(C 22,C 42,C 30) 119.70 -0.001767 0.04 119.75
247. D(C 2,C 1,C 0,C 27) -2.53 0.000264 -0.60 -3.12
248. D(H 44,C 1,C 0,C 27) 176.46 0.001271 -0.43 176.02
249. D(H 44,C 1,C 0,H 43) -5.18 -0.000592 0.03 -5.15
250. D(C 2,C 1,C 0,H 43) 175.84 -0.001599 -0.13 175.71
251. D(C 3,C 2,C 1,H 44) -8.56 0.003467 -0.42 -8.98
252. D(C 33,C 2,C 1,C 0) 40.21 0.002560 -0.06 40.15
253. D(C 33,C 2,C 1,H 44) -138.81 0.001589 -0.22 -139.03
254. D(H 45,C 2,C 1,H 44) 111.23 0.001746 -0.42 110.81
255. D(H 45,C 2,C 1,C 0) -69.75 0.002716 -0.26 -70.00
256. D(C 3,C 2,C 1,C 0) 170.46 0.004438 -0.26 170.20
257. D(H 46,C 3,C 2,C 33) 164.37 -0.003807 -0.38 164.00
258. D(C 4,C 3,C 2,C 33) -71.63 -0.005277 -0.49 -72.13
259. D(C 4,C 3,C 2,C 1) 159.61 -0.005604 -0.67 158.95
260. D(H 47,C 3,C 2,C 33) 45.21 -0.003727 -0.43 44.78
261. D(H 46,C 3,C 2,C 1) 35.62 -0.004134 -0.55 35.07
262. D(H 47,C 3,C 2,H 45) 155.33 -0.005061 -0.51 154.81
263. D(C 4,C 3,C 2,H 45) 38.48 -0.006611 -0.57 37.91
264. D(H 47,C 3,C 2,C 1) -83.54 -0.004054 -0.61 -84.15
265. D(H 46,C 3,C 2,H 45) -85.51 -0.005141 -0.46 -85.97
266. D(H 48,C 4,C 3,C 2) -73.75 -0.003975 -0.32 -74.07
267. D(C 5,C 4,C 3,C 2) 55.94 0.004231 -0.40 55.54
268. D(H 48,C 4,C 3,H 47) 165.59 -0.004936 -0.40 165.18
269. D(H 49,C 4,C 3,C 2) 163.69 -0.007743 0.29 163.98
270. D(H 49,C 4,C 3,H 46) -76.29 -0.008336 0.27 -76.02
271. D(H 49,C 4,C 3,H 47) 43.02 -0.008704 0.20 43.23
272. D(C 5,C 4,C 3,H 46) 175.96 0.003638 -0.42 175.54
273. D(C 5,C 4,C 3,H 47) -64.73 0.003270 -0.49 -65.21
274. D(H 48,C 4,C 3,H 46) 46.28 -0.004568 -0.34 45.94
275. D(C 6,C 5,C 4,H 48) -84.11 -0.000813 -0.49 -84.60
276. D(C 6,C 5,C 4,H 49) 34.84 0.000340 -0.74 34.11
277. D(C 6,C 5,C 4,C 3) 148.59 -0.002652 -0.75 147.83
278. D(C 32,C 5,C 4,H 48) 93.49 -0.000990 2.46 95.95
279. D(C 32,C 5,C 4,H 49) -147.56 0.000163 2.21 -145.35
280. D(C 32,C 5,C 4,C 3) -33.81 -0.002829 2.20 -31.62
281. D(C 35,C 6,C 5,C 4) 128.79 -0.017671 4.53 133.32
282. D(C 35,C 6,C 5,C 32) -48.99 -0.017367 1.87 -47.13
283. D(C 7,C 6,C 5,C 4) -44.19 -0.014789 5.28 -38.91
284. D(C 7,C 6,C 5,C 32) 138.03 -0.014485 2.62 140.65
285. D(H 51,C 7,C 6,C 35) 70.91 -0.000736 -0.42 70.49
286. D(H 50,C 7,C 6,C 5) 6.23 0.000840 -1.50 4.73
287. D(C 8,C 7,C 6,C 35) -49.79 -0.001425 -0.06 -49.86
288. D(C 8,C 7,C 6,C 5) 123.47 -0.003469 -0.80 122.67
289. D(H 51,C 7,C 6,C 5) -115.83 -0.002780 -1.15 -116.98
290. D(H 50,C 7,C 6,C 35) -167.03 0.002885 -0.77 -167.79
291. D(H 53,C 8,C 7,H 51) -176.83 -0.003512 1.92 -174.91
292. D(H 53,C 8,C 7,H 50) 64.14 -0.003615 2.17 66.31
293. D(H 52,C 8,C 7,H 51) 64.71 -0.002535 1.65 66.36
294. D(H 52,C 8,C 7,C 6) -171.91 0.003119 1.01 -170.89
295. D(H 52,C 8,C 7,H 50) -54.32 -0.002637 1.90 -52.42
296. D(C 9,C 8,C 7,H 51) -55.65 -0.002142 1.82 -53.83
297. D(H 53,C 8,C 7,C 6) -53.45 0.002141 1.28 -52.16
298. D(C 9,C 8,C 7,H 50) -174.68 -0.002245 2.07 -172.61
299. D(C 9,C 8,C 7,C 6) 67.74 0.003512 1.18 68.92
300. D(H 55,C 9,C 8,H 53) -53.16 -0.001720 -1.31 -54.48
301. D(H 55,C 9,C 8,C 7) -172.68 -0.004023 -1.09 -173.76
302. D(H 55,C 9,C 8,H 52) 64.86 -0.002092 -1.08 63.78
303. D(H 54,C 9,C 8,H 52) -51.27 -0.002110 -1.08 -52.35
304. D(H 54,C 9,C 8,H 53) -169.29 -0.001738 -1.31 -170.61
305. D(C 10,C 9,C 8,H 53) 73.99 -0.000150 -1.36 72.63
306. D(H 54,C 9,C 8,C 7) 71.19 -0.004041 -1.09 70.11
307. D(C 10,C 9,C 8,H 52) -167.99 -0.000521 -1.12 -169.11
308. D(C 10,C 9,C 8,C 7) -45.52 -0.002453 -1.13 -46.66
309. D(C 11,C 10,C 9,C 8) -175.97 -0.002942 0.99 -174.98
310. D(C 11,C 10,C 9,H 54) 67.11 0.000853 0.94 68.05
311. D(C 35,C 10,C 9,H 55) 127.55 -0.003213 0.79 128.34
312. D(C 35,C 10,C 9,C 8) 1.76 -0.005457 0.76 2.52
313. D(C 11,C 10,C 9,H 55) -50.18 -0.000698 1.02 -49.15
314. D(C 35,C 10,C 9,H 54) -115.17 -0.001663 0.71 -114.46
315. D(C 37,C 11,C 10,C 35) -13.91 -0.002282 -0.30 -14.21
316. D(C 37,C 11,C 10,C 9) 163.78 -0.004884 -0.58 163.20
317. D(C 12,C 11,C 10,C 35) -174.02 0.002244 -0.87 -174.88
318. D(C 12,C 11,C 10,C 9) 3.68 -0.000357 -1.15 2.53
319. D(H 57,C 12,C 11,C 37) 140.52 0.000397 -0.90 139.62
320. D(H 57,C 12,C 11,C 10) -59.75 -0.004784 -0.28 -60.03
321. D(H 56,C 12,C 11,C 37) -103.99 0.001352 -1.10 -105.09
322. D(H 56,C 12,C 11,C 10) 55.74 -0.003828 -0.49 55.25
323. D(C 13,C 12,C 11,C 37) 17.95 0.001025 -0.96 16.99
324. D(C 13,C 12,C 11,C 10) 177.69 -0.004156 -0.35 177.34
325. D(H 59,C 13,C 12,H 56) -26.20 -0.000844 1.41 -24.79
326. D(H 58,C 13,C 12,H 57) -26.11 -0.000603 1.32 -24.79
327. D(H 58,C 13,C 12,H 56) -142.28 -0.000767 1.43 -140.85
328. D(H 58,C 13,C 12,C 11) 97.43 0.000145 1.24 98.68
329. D(H 59,C 13,C 12,C 11) -146.49 0.000068 1.22 -145.26
330. D(C 14,C 13,C 12,H 57) -146.42 -0.000261 1.14 -145.27
331. D(C 14,C 13,C 12,H 56) 97.41 -0.000425 1.25 98.66
332. D(H 59,C 13,C 12,H 57) 89.97 -0.000681 1.30 91.27
333. D(C 14,C 13,C 12,C 11) -22.88 0.000487 1.07 -21.81
334. D(C 38,C 14,C 13,H 58) -105.85 -0.001649 -0.91 -106.76
335. D(C 38,C 14,C 13,H 59) 139.25 -0.001845 -0.86 138.39
336. D(C 15,C 14,C 13,H 58) 71.47 -0.001085 -0.64 70.83
337. D(C 15,C 14,C 13,H 59) -43.43 -0.001281 -0.59 -44.01
338. D(C 38,C 14,C 13,C 12) 16.21 -0.001732 -0.78 15.43
339. D(C 15,C 14,C 13,C 12) -166.46 -0.001168 -0.50 -166.97
340. D(H 60,C 15,C 14,C 38) 179.30 0.000119 -0.07 179.23
341. D(H 60,C 15,C 14,C 13) 1.92 -0.000414 -0.34 1.58
342. D(C 16,C 15,C 14,C 38) -2.07 -0.000147 -0.15 -2.22
343. D(C 16,C 15,C 14,C 13) -179.45 -0.000680 -0.42 -179.87
344. D(H 61,C 16,C 15,C 14) -178.49 -0.000138 0.10 -178.40
345. D(C 17,C 16,C 15,H 60) -178.11 -0.000227 -0.16 -178.27
346. D(C 17,C 16,C 15,C 14) 3.27 0.000048 -0.08 3.19
347. D(H 61,C 16,C 15,H 60) 0.13 -0.000413 0.01 0.14
348. D(C 39,C 17,C 16,H 61) -178.56 0.000155 0.06 -178.50
349. D(C 39,C 17,C 16,C 15) -0.32 -0.000017 0.23 -0.09
350. D(C 18,C 17,C 16,H 61) 3.22 0.000055 0.12 3.35
351. D(C 18,C 17,C 16,C 15) -178.53 -0.000118 0.30 -178.24
352. D(H 63,C 18,C 17,C 39) 147.18 -0.000652 0.99 148.17
353. D(H 62,C 18,C 17,C 39) -97.47 -0.000751 1.17 -96.30
354. D(H 62,C 18,C 17,C 16) 80.70 -0.000669 1.11 81.81
355. D(H 63,C 18,C 17,C 16) -34.65 -0.000570 0.92 -33.73
356. D(C 19,C 18,C 17,C 39) 25.64 -0.000257 1.02 26.66
357. D(C 19,C 18,C 17,C 16) -156.19 -0.000175 0.96 -155.23
358. D(H 65,C 19,C 18,H 63) 86.06 0.000775 -1.50 84.57
359. D(H 65,C 19,C 18,C 17) -152.83 0.000378 -1.51 -154.34
360. D(H 64,C 19,C 18,H 63) -30.56 0.000872 -1.59 -32.15
361. D(H 64,C 19,C 18,H 62) -147.30 0.000843 -1.67 -148.97
362. D(H 64,C 19,C 18,C 17) 90.54 0.000474 -1.60 88.94
363. D(C 20,C 19,C 18,H 63) -151.14 0.001311 -1.60 -152.74
364. D(H 65,C 19,C 18,H 62) -30.68 0.000747 -1.58 -32.26
365. D(C 20,C 19,C 18,H 62) 92.12 0.001283 -1.68 90.44
366. D(C 20,C 19,C 18,C 17) -30.03 0.000914 -1.61 -31.64
367. D(C 40,C 20,C 19,H 65) 143.60 0.000024 1.18 144.78
368. D(C 40,C 20,C 19,H 64) -101.16 -0.000013 1.36 -99.80
369. D(C 40,C 20,C 19,C 18) 20.33 -0.000340 1.31 21.65
370. D(C 21,C 20,C 19,H 65) -39.65 -0.000093 1.18 -38.47
371. D(C 21,C 20,C 19,H 64) 75.59 -0.000130 1.36 76.95
372. D(C 21,C 20,C 19,C 18) -162.91 -0.000457 1.31 -161.60
373. D(C 22,C 21,C 20,C 19) -179.42 -0.000733 0.31 -179.11
374. D(H 66,C 21,C 20,C 40) 177.98 -0.000591 0.22 178.19
375. D(H 66,C 21,C 20,C 19) 1.14 -0.000505 0.22 1.37
376. D(C 22,C 21,C 20,C 40) -2.58 -0.000819 0.30 -2.28
377. D(C 42,C 22,C 21,H 66) -174.76 0.000631 0.18 -174.58
378. D(C 42,C 22,C 21,C 20) 5.79 0.000858 0.10 5.89
379. D(C 23,C 22,C 21,H 66) 7.91 0.001161 0.19 8.11
380. D(C 23,C 22,C 21,C 20) -171.54 0.001388 0.11 -171.43
381. D(H 67,C 23,C 22,C 42) 179.21 0.000158 0.97 180.18
382. D(H 67,C 23,C 22,C 21) -3.50 -0.000428 0.97 -2.53
383. D(C 24,C 23,C 22,C 42) -3.86 -0.000857 0.32 -3.53
384. D(C 24,C 23,C 22,C 21) 173.43 -0.001443 0.32 173.75
385. D(C 29,C 24,C 23,H 67) -175.24 0.000242 -0.54 -175.78
386. D(C 29,C 24,C 23,C 22) 7.83 0.001272 0.08 7.90
387. D(C 25,C 24,C 23,H 67) 8.67 0.001384 -0.78 7.89
388. D(C 25,C 24,C 23,C 22) -168.26 0.002414 -0.16 -168.42
389. D(H 68,C 25,C 24,C 29) 175.22 -0.000789 0.33 175.55
390. D(H 68,C 25,C 24,C 23) -8.70 -0.001964 0.56 -8.13
391. D(C 26,C 25,C 24,C 29) -6.86 -0.001830 0.64 -6.22
392. D(C 26,C 25,C 24,C 23) 169.23 -0.003005 0.88 170.10
393. D(H 69,C 26,C 25,H 68) 4.27 0.000796 -0.03 4.25
394. D(H 69,C 26,C 25,C 24) -173.60 0.001859 -0.34 -173.94
395. D(C 27,C 26,C 25,H 68) -175.70 0.000302 0.16 -175.54
396. D(C 27,C 26,C 25,C 24) 6.43 0.001365 -0.15 6.27
397. D(C 28,C 27,C 26,H 69) -178.53 0.000010 -0.27 -178.80
398. D(C 28,C 27,C 26,C 25) 1.44 0.000497 -0.45 0.99
399. D(C 0,C 27,C 26,H 69) 0.33 0.000749 -0.94 -0.61
400. D(C 0,C 27,C 26,C 25) -179.69 0.001235 -1.13 -180.82
401. D(C 28,C 27,C 0,H 43) 165.10 0.000429 0.01 165.11
402. D(C 28,C 27,C 0,C 1) -16.48 -0.001365 0.47 -16.01
403. D(C 26,C 27,C 0,H 43) -13.78 -0.000331 0.69 -13.08
404. D(C 26,C 27,C 0,C 1) 164.65 -0.002125 1.15 165.80
405. D(C 33,C 28,C 27,C 26) 173.77 0.000506 -0.28 173.50
406. D(C 33,C 28,C 27,C 0) -5.12 -0.000284 0.40 -4.71
407. D(C 29,C 28,C 27,C 26) -8.95 -0.002166 0.57 -8.38
408. D(C 29,C 28,C 27,C 0) 172.17 -0.002956 1.24 173.41
409. D(C 30,C 29,C 28,C 33) 13.17 0.001262 0.49 13.66
410. D(C 30,C 29,C 28,C 27) -164.06 0.003833 -0.39 -164.45
411. D(C 24,C 29,C 28,C 33) -174.43 -0.000880 0.82 -173.62
412. D(C 24,C 29,C 28,C 27) 8.33 0.001692 -0.06 8.27
413. D(C 30,C 29,C 24,C 25) 171.96 -0.001976 -0.18 171.78
414. D(C 30,C 29,C 24,C 23) -4.20 -0.000871 -0.45 -4.65
415. D(C 28,C 29,C 24,C 25) -0.49 0.000379 -0.50 -0.99
416. D(C 28,C 29,C 24,C 23) -176.65 0.001484 -0.77 -177.42
417. D(C 42,C 30,C 29,C 28) 168.89 -0.002539 0.75 169.64
418. D(C 42,C 30,C 29,C 24) -3.35 -0.000186 0.42 -2.93
419. D(C 31,C 30,C 29,C 28) -1.05 -0.001719 0.80 -0.25
420. D(C 31,C 30,C 29,C 24) -173.29 0.000634 0.47 -172.82
421. D(C 34,C 31,C 30,C 42) -3.60 -0.001156 0.14 -3.46
422. D(C 34,C 31,C 30,C 29) 166.25 -0.001846 0.10 166.35
423. D(C 32,C 31,C 30,C 42) -174.09 -0.000079 -0.58 -174.67
424. D(C 32,C 31,C 30,C 29) -4.24 -0.000769 -0.62 -4.86
425. D(C 33,C 32,C 31,C 34) -172.92 0.004262 -1.54 -174.47
426. D(C 33,C 32,C 31,C 30) -2.78 0.002842 -0.85 -3.63
427. D(C 5,C 32,C 31,C 34) -15.30 -0.000555 0.30 -14.99
428. D(C 5,C 32,C 31,C 30) 154.85 -0.001976 1.00 155.84
429. D(C 33,C 32,C 5,C 6) -163.54 0.000838 0.55 -162.99
430. D(C 33,C 32,C 5,C 4) 18.84 0.001421 -2.30 16.54
431. D(C 31,C 32,C 5,C 6) 38.75 0.005906 -0.92 37.83
432. D(C 31,C 32,C 5,C 4) -138.87 0.006488 -3.76 -142.63
433. D(H 70,C 33,C 32,C 5) 98.88 0.006336 0.39 99.27
434. D(C 28,C 33,C 32,C 31) 13.63 -0.002206 2.07 15.70
435. D(C 28,C 33,C 32,C 5) -141.92 0.007723 0.29 -141.63
436. D(C 2,C 33,C 32,C 5) -24.07 0.004188 0.51 -23.56
437. D(H 70,C 33,C 28,C 29) 101.11 0.001140 -2.01 99.10
438. D(H 70,C 33,C 28,C 27) -81.59 -0.001393 -1.16 -82.75
439. D(C 32,C 33,C 28,C 29) -18.67 0.000924 -1.89 -20.57
440. D(C 32,C 33,C 28,C 27) 158.62 -0.001608 -1.04 157.58
441. D(C 2,C 33,C 28,C 29) -136.53 0.006618 -1.92 -138.45
442. D(C 2,C 33,C 28,C 27) 40.77 0.004085 -1.07 39.70
443. D(H 70,C 33,C 2,H 45) 177.12 0.000593 0.88 178.00
444. D(H 70,C 33,C 2,C 3) -69.33 -0.003409 0.81 -68.52
445. D(H 70,C 33,C 2,C 1) 61.95 -0.000005 0.88 62.83
446. D(C 32,C 33,C 2,H 45) -63.27 -0.000904 0.59 -62.68
447. D(C 32,C 33,C 2,C 3) 50.28 -0.004906 0.52 50.80
448. D(C 2,C 33,C 32,C 31) 131.48 -0.005741 2.29 133.77
449. D(C 32,C 33,C 2,C 1) -178.43 -0.001503 0.58 -177.85
450. D(C 28,C 33,C 2,H 45) 58.77 -0.002890 0.91 59.68
451. D(C 28,C 33,C 2,C 3) 172.32 -0.006893 0.84 173.16
452. D(H 70,C 33,C 32,C 31) -105.58 -0.003593 2.18 -103.40
453. D(C 28,C 33,C 2,C 1) -56.40 -0.003489 0.90 -55.50
454. D(C 36,C 34,C 31,C 32) 179.35 0.000058 0.36 179.71
455. D(C 36,C 34,C 31,C 30) 9.01 0.001869 -0.37 8.64
456. D(C 35,C 34,C 31,C 32) -1.28 0.001636 0.45 -0.83
457. D(C 35,C 34,C 31,C 30) -171.62 0.003447 -0.27 -171.90
458. D(C 10,C 35,C 34,C 31) -171.01 0.001103 -0.90 -171.92
459. D(C 6,C 35,C 34,C 36) 174.90 0.000933 0.13 175.03
460. D(C 6,C 35,C 34,C 31) -4.49 -0.000593 0.04 -4.44
461. D(C 34,C 35,C 10,C 11) 0.74 -0.001516 1.05 1.79
462. D(C 34,C 35,C 10,C 9) -177.12 0.000462 1.32 -175.80
463. D(C 6,C 35,C 10,C 11) -164.13 0.004211 -0.17 -164.30
464. D(C 6,C 35,C 10,C 9) 18.00 0.006188 0.10 18.11
465. D(C 34,C 35,C 6,C 7) -157.66 0.002248 -1.67 -159.33
466. D(C 34,C 35,C 6,C 5) 28.91 0.005618 -1.09 27.82
467. D(C 10,C 35,C 6,C 7) 8.61 0.000174 -0.70 7.92
468. D(C 10,C 35,C 34,C 36) 8.38 0.002628 -0.82 7.55
469. D(C 10,C 35,C 6,C 5) -164.82 0.003544 -0.12 -164.94
470. D(C 41,C 36,C 34,C 35) 170.39 -0.002983 0.32 170.70
471. D(C 41,C 36,C 34,C 31) -10.22 -0.001412 0.41 -9.82
472. D(C 37,C 36,C 34,C 35) -4.34 -0.000353 -0.09 -4.42
473. D(C 37,C 36,C 34,C 31) 175.05 0.001218 0.00 175.06
474. D(C 38,C 37,C 36,C 34) 172.98 -0.002379 0.33 173.31
475. D(C 11,C 37,C 36,C 41) 176.73 -0.000733 0.41 177.13
476. D(C 11,C 37,C 36,C 34) -8.58 -0.003379 0.82 -7.77
477. D(C 38,C 37,C 11,C 12) -4.47 -0.001423 0.50 -3.97
478. D(C 38,C 37,C 11,C 10) -163.62 0.003237 -0.08 -163.70
479. D(C 36,C 37,C 11,C 12) 177.13 -0.000378 -0.00 177.12
480. D(C 38,C 37,C 36,C 41) -1.71 0.000266 -0.08 -1.79
481. D(C 36,C 37,C 11,C 10) 17.97 0.004282 -0.58 17.40
482. D(C 39,C 38,C 37,C 36) -3.29 -0.000131 0.16 -3.12
483. D(C 39,C 38,C 37,C 11) 178.29 0.000889 -0.33 177.96
484. D(C 14,C 38,C 37,C 36) 174.74 -0.000770 0.36 175.10
485. D(C 14,C 38,C 37,C 11) -3.68 0.000250 -0.13 -3.81
486. D(C 39,C 38,C 14,C 15) -2.00 0.000084 0.22 -1.78
487. D(C 39,C 38,C 14,C 13) 175.28 0.000644 0.50 175.78
488. D(C 37,C 38,C 14,C 15) 179.96 0.000729 0.02 179.98
489. D(C 37,C 38,C 14,C 13) -2.76 0.001289 0.30 -2.46
490. D(C 40,C 39,C 38,C 14) -172.31 0.000435 -0.24 -172.55
491. D(C 17,C 39,C 38,C 37) -177.05 -0.000666 0.13 -176.92
492. D(C 17,C 39,C 38,C 14) 4.89 -0.000012 -0.07 4.82
493. D(C 40,C 39,C 17,C 18) -8.41 -0.000402 -0.04 -8.45
494. D(C 40,C 39,C 17,C 16) 173.44 -0.000450 0.02 173.46
495. D(C 38,C 39,C 17,C 18) 174.40 0.000010 -0.22 174.18
496. D(C 40,C 39,C 38,C 37) 5.75 -0.000218 -0.05 5.70
497. D(C 38,C 39,C 17,C 16) -3.75 -0.000037 -0.16 -3.91
498. D(C 41,C 40,C 20,C 21) -3.03 -0.000240 -0.34 -3.37
499. D(C 41,C 40,C 20,C 19) 173.68 -0.000462 -0.34 173.35
500. D(C 39,C 40,C 20,C 21) -179.61 -0.000129 -0.34 -179.95
501. D(C 39,C 40,C 20,C 19) -2.89 -0.000351 -0.33 -3.23
502. D(C 41,C 40,C 39,C 38) -3.21 0.000402 -0.16 -3.37
503. D(C 41,C 40,C 39,C 17) 179.60 0.000837 -0.34 179.26
504. D(C 20,C 40,C 39,C 38) 173.37 0.000271 -0.16 173.21
505. D(C 20,C 40,C 39,C 17) -3.82 0.000705 -0.34 -4.16
506. D(C 42,C 41,C 40,C 39) -178.08 0.000801 -0.00 -178.08
507. D(C 42,C 41,C 40,C 20) 5.34 0.001019 0.00 5.34
508. D(C 36,C 41,C 40,C 39) -1.81 -0.000354 0.23 -1.57
509. D(C 36,C 41,C 40,C 20) -178.39 -0.000137 0.24 -178.15
510. D(C 42,C 41,C 36,C 37) -179.39 -0.001360 0.12 -179.27
511. D(C 42,C 41,C 36,C 34) 5.92 0.001225 -0.28 5.63
512. D(C 40,C 41,C 36,C 37) 4.27 -0.000104 -0.11 4.16
513. D(C 40,C 41,C 36,C 34) -170.42 0.002481 -0.52 -170.94
514. D(C 30,C 42,C 41,C 36) -0.62 -0.000275 0.08 -0.54
515. D(C 22,C 42,C 41,C 40) -2.09 -0.000937 0.38 -1.71
516. D(C 22,C 42,C 41,C 36) -178.42 0.000288 0.15 -178.27
517. D(C 41,C 42,C 30,C 31) -0.43 0.000664 -0.01 -0.44
518. D(C 41,C 42,C 30,C 29) -170.45 0.001050 0.06 -170.39
519. D(C 22,C 42,C 30,C 31) 177.34 0.000130 -0.08 177.26
520. D(C 22,C 42,C 30,C 29) 7.32 0.000517 -0.01 7.31
521. D(C 41,C 42,C 22,C 23) 173.98 -0.000616 -0.42 173.56
522. D(C 41,C 42,C 22,C 21) -3.35 0.000020 -0.44 -3.79
523. D(C 30,C 42,C 22,C 23) -3.87 -0.000147 -0.35 -4.22
524. D(C 30,C 42,C 41,C 40) 175.71 -0.001500 0.31 176.02
525. D(C 30,C 42,C 22,C 21) 178.80 0.000489 -0.37 178.43
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 42 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.902508 -2.270304 4.567976
C 5.822579 -1.715320 3.358858
C 7.068749 -1.177522 2.725723
C 6.939173 -0.775394 1.264129
C 8.066287 0.202538 0.932620
C 9.358829 -0.526057 1.310857
C 10.498108 -0.266946 0.577489
C 10.501841 -0.068083 -0.922695
C 11.125597 1.322081 -1.090252
C 12.607267 1.274166 -0.701465
C 12.838860 0.552112 0.594685
C 14.074043 0.456164 1.221227
C 15.217386 1.178343 0.560406
C 16.560009 1.123057 1.286323
C 16.488208 0.824150 2.753014
C 17.622291 1.028706 3.513973
C 17.619204 0.768169 4.874155
C 16.501790 0.236280 5.486343
C 16.537472 0.010536 6.969878
C 15.579549 -1.072128 7.455533
C 14.319401 -1.197384 6.647463
C 13.254910 -1.842978 7.198368
C 12.037138 -2.020068 6.496488
C 10.916348 -2.522466 7.141303
C 9.684541 -2.577721 6.491893
C 8.490770 -2.856273 7.199842
C 7.277629 -2.711341 6.598153
C 7.192628 -2.409206 5.223509
C 8.354279 -2.279709 4.478655
C 9.616852 -2.271479 5.101504
C 10.771293 -1.819627 4.409340
C 10.672321 -1.363668 3.046972
C 9.455536 -1.458392 2.362801
C 8.247698 -2.103888 2.985947
C 11.800755 -0.638735 2.492549
C 11.719785 -0.011243 1.225497
C 13.020065 -0.543067 3.189763
C 14.134388 0.081063 2.576534
C 15.331279 0.303355 3.349916
C 15.358598 -0.040468 4.720805
C 14.237878 -0.722662 5.311053
C 13.097034 -0.981556 4.548272
C 11.962131 -1.620551 5.129786
H 5.025894 -2.612091 5.099300
H 4.894075 -1.650867 2.812319
H 7.387072 -0.271258 3.276015
H 5.937189 -0.365789 1.118869
H 7.064976 -1.625639 0.588271
H 7.917965 1.195759 1.345825
H 8.164571 0.278282 -0.150253
H 9.486848 -0.074139 -1.318546
H 11.073434 -0.816816 -1.473021
H 11.053660 1.681884 -2.120521
H 10.576607 2.017656 -0.451794
H 13.125832 0.695965 -1.480753
H 13.035459 2.276900 -0.709805
H 14.903413 2.222527 0.454192
H 15.363770 0.785083 -0.448895
H 17.191811 0.346046 0.838967
H 17.079081 2.072303 1.131746
H 18.512816 1.419026 3.041268
H 18.507225 0.958042 5.460628
H 16.316386 0.959815 7.470514
H 17.557797 -0.264591 7.250331
H 16.089368 -2.042484 7.425610
H 15.313232 -0.886459 8.498354
H 13.322611 -2.232101 8.205125
H 10.987435 -2.818969 8.178069
H 8.564295 -3.157792 8.234614
H 6.364972 -2.829386 7.165090
H 8.127889 -3.106908 2.546693
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.154124 -4.290254 8.632224
1 C 6.0000 0 12.011 11.003080 -3.241486 6.347323
2 C 6.0000 0 12.011 13.357999 -2.225194 5.150870
3 C 6.0000 0 12.011 13.113137 -1.465283 2.388857
4 C 6.0000 0 12.011 15.243074 0.382741 1.762397
5 C 6.0000 0 12.011 17.685624 -0.994103 2.477161
6 C 6.0000 0 12.011 19.838549 -0.504454 1.091296
7 C 6.0000 0 12.011 19.845602 -0.128658 -1.743642
8 C 6.0000 0 12.011 21.024332 2.498371 -2.060277
9 C 6.0000 0 12.011 23.824282 2.407825 -1.325576
10 C 6.0000 0 12.011 24.261929 1.043341 1.123791
11 C 6.0000 0 12.011 26.596086 0.862024 2.307784
12 C 6.0000 0 12.011 28.756692 2.226746 1.059013
13 C 6.0000 0 12.011 31.293881 2.122271 2.430798
14 C 6.0000 0 12.011 31.158198 1.557417 5.202443
15 C 6.0000 0 12.011 33.301304 1.943973 6.640448
16 C 6.0000 0 12.011 33.295471 1.451629 9.210819
17 C 6.0000 0 12.011 31.183864 0.446505 10.367686
18 C 6.0000 0 12.011 31.251293 0.019911 13.171160
19 C 6.0000 0 12.011 29.441080 -2.026028 14.088916
20 C 6.0000 0 12.011 27.059746 -2.262728 12.561884
21 C 6.0000 0 12.011 25.048150 -3.482723 13.602944
22 C 6.0000 0 12.011 22.746894 -3.817375 12.276583
23 C 6.0000 0 12.011 20.628909 -4.766771 13.495106
24 C 6.0000 0 12.011 18.301130 -4.871187 12.267901
25 C 6.0000 0 12.011 16.045230 -5.397574 13.605729
26 C 6.0000 0 12.011 13.752725 -5.123693 12.468703
27 C 6.0000 0 12.011 13.592096 -4.552740 9.871001
28 C 6.0000 0 12.011 15.787300 -4.308026 8.463432
29 C 6.0000 0 12.011 18.173216 -4.292473 9.640446
30 C 6.0000 0 12.011 20.354793 -3.438598 8.332444
31 C 6.0000 0 12.011 20.167765 -2.576958 5.757942
32 C 6.0000 0 12.011 17.868374 -2.755961 4.465046
33 C 6.0000 0 12.011 15.585890 -3.975772 5.642621
34 C 6.0000 0 12.011 22.300195 -1.207034 4.710234
35 C 6.0000 0 12.011 22.147184 -0.021246 2.315853
36 C 6.0000 0 12.011 24.604357 -1.026247 6.027778
37 C 6.0000 0 12.011 26.710122 0.153186 4.868943
38 C 6.0000 0 12.011 28.971918 0.573258 6.330424
39 C 6.0000 0 12.011 29.023544 -0.076473 8.921029
40 C 6.0000 0 12.011 26.905690 -1.365634 10.036436
41 C 6.0000 0 12.011 24.749807 -1.854871 8.594989
42 C 6.0000 0 12.011 22.605151 -3.062397 9.693891
43 H 1.0000 0 1.008 9.497564 -4.936136 9.636281
44 H 1.0000 0 1.008 9.248461 -3.119686 5.314513
45 H 1.0000 0 1.008 13.959544 -0.512603 6.190772
46 H 1.0000 0 1.008 11.219660 -0.691240 2.114355
47 H 1.0000 0 1.008 13.350870 -3.072012 1.111671
48 H 1.0000 0 1.008 14.962786 2.259656 2.543241
49 H 1.0000 0 1.008 15.428803 0.525877 -0.283937
50 H 1.0000 0 1.008 17.927545 -0.140103 -2.491691
51 H 1.0000 0 1.008 20.925757 -1.543558 -2.783607
52 H 1.0000 0 1.008 20.888391 3.178301 -4.007203
53 H 1.0000 0 1.008 19.986890 3.812817 -0.853766
54 H 1.0000 0 1.008 24.804228 1.315184 -2.798218
55 H 1.0000 0 1.008 24.633448 4.302718 -1.341337
56 H 1.0000 0 1.008 28.163369 4.199967 0.858298
57 H 1.0000 0 1.008 29.033318 1.483593 -0.848289
58 H 1.0000 0 1.008 32.487814 0.653932 1.585418
59 H 1.0000 0 1.008 32.274786 3.916084 2.138689
60 H 1.0000 0 1.008 34.984152 2.681571 5.747164
61 H 1.0000 0 1.008 34.973587 1.810437 10.319091
62 H 1.0000 0 1.008 30.833502 1.813788 14.117225
63 H 1.0000 0 1.008 33.179428 -0.500004 13.701139
64 H 1.0000 0 1.008 30.404499 -3.859736 14.032369
65 H 1.0000 0 1.008 28.937816 -1.675164 16.059562
66 H 1.0000 0 1.008 25.176087 -4.218059 15.505439
67 H 1.0000 0 1.008 20.763243 -5.327079 15.454311
68 H 1.0000 0 1.008 16.184172 -5.967361 15.561165
69 H 1.0000 0 1.008 12.028054 -5.346765 13.540058
70 H 1.0000 0 1.008 15.359484 -5.871205 4.812552
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:44.749
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.93168845558555
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4276233 -0.108428E+03 0.126E-01 1.30 0.0 T
2 -108.4276254 -0.208353E-05 0.753E-02 1.30 1.0 T
3 -108.4274172 0.208215E-03 0.471E-02 1.30 1.0 T
4 -108.4276389 -0.221686E-03 0.632E-03 1.30 1.9 T
5 -108.4276414 -0.254506E-05 0.181E-03 1.30 6.6 T
6 -108.4276416 -0.162822E-06 0.799E-04 1.30 14.9 T
7 -108.4276416 -0.735852E-09 0.510E-04 1.30 23.2 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6512008 -17.7201
... ... ... ...
94 2.0000 -0.3837050 -10.4411
95 2.0000 -0.3804825 -10.3535
96 2.0000 -0.3758423 -10.2272
97 2.0000 -0.3660157 -9.9598
98 2.0000 -0.3638935 -9.9020
99 2.0000 -0.3510243 -9.5519
100 2.0000 -0.3291306 -8.9561 (HOMO)
101 -0.2814052 -7.6574 (LUMO)
102 -0.2443286 -6.6485
103 -0.2422965 -6.5932
104 -0.2301477 -6.2626
105 -0.2245845 -6.1113
... ... ...
200 0.7492078 20.3870
-------------------------------------------------------------
HL-Gap 0.0477254 Eh 1.2987 eV
Fermi-level -0.3052679 Eh -8.3068 eV
SCC (total) 0 d, 0 h, 0 min, 0.155 sec
SCC setup ... 0 min, 0.001 sec ( 0.405%)
Dispersion ... 0 min, 0.002 sec ( 1.013%)
classical contributions ... 0 min, 0.000 sec ( 0.238%)
integral evaluation ... 0 min, 0.022 sec ( 14.349%)
iterations ... 0 min, 0.049 sec ( 31.842%)
molecular gradient ... 0 min, 0.080 sec ( 51.570%)
printout ... 0 min, 0.001 sec ( 0.573%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.508350000194 Eh ::
:: gradient norm 0.110541047086 Eh/a0 ::
:: HOMO-LUMO gap 1.298673071900 eV ::
::.................................................::
:: SCC energy -108.427641595492 Eh ::
:: -> isotropic ES 0.005831545086 Eh ::
:: -> anisotropic ES 0.012322188960 Eh ::
:: -> anisotropic XC 0.047603106330 Eh ::
:: -> dispersion -0.113509634470 Eh ::
:: repulsion energy 1.919330319248 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.508350000194 Eh |
| GRADIENT NORM 0.110541047086 Eh/α |
| HOMO-LUMO GAP 1.298673071900 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:44.933
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.184 sec
* cpu-time: 0 d, 0 h, 0 min, 0.182 sec
* ratio c/w: 0.988 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.155 sec
* cpu-time: 0 d, 0 h, 0 min, 0.153 sec
* ratio c/w: 0.987 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.508350000190
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.508350000 Eh
Current gradient norm .... 0.110541047 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 .... 0.016865934
Lowest eigenvalues of augmented Hessian:
-1.381520594 -0.023076655 0.000387236 0.007027356 0.009163842
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.871930002
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0570742513 RMS(Int)= 0.5478143684
Iter 1: RMS(Cart)= 0.0012094132 RMS(Int)= 0.0004123530
Iter 2: RMS(Cart)= 0.0000529880 RMS(Int)= 0.0000164889
Iter 3: RMS(Cart)= 0.0000029319 RMS(Int)= 0.0000010354
Iter 4: RMS(Cart)= 0.0000001586 RMS(Int)= 0.0000000588
Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000034
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0074080554 0.0000050000 NO
RMS gradient 0.0033988477 0.0001000000 NO
MAX gradient 0.0207594213 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0915147391 0.0040000000 NO
........................................................
Max(Bonds) 0.0092 Max(Angles) 0.91
Max(Dihed) 5.24 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) 1.3328 0.002410 0.0008 1.3336
2. B(C 2,C 1) 1.4977 0.001819 0.0003 1.4980
3. B(C 3,C 2) 1.5214 -0.000036 -0.0004 1.5211
4. B(C 4,C 3) 1.5286 0.005460 0.0003 1.5289
5. B(C 5,C 4) 1.5312 0.001814 0.0019 1.5331
6. B(C 6,C 5) 1.3795 -0.020759 -0.0092 1.3702
7. B(C 7,C 6) 1.5133 -0.000006 0.0035 1.5169
8. B(C 8,C 7) 1.5329 0.002042 0.0006 1.5334
9. B(C 9,C 8) 1.5326 0.003999 -0.0018 1.5308
10. B(C 10,C 9) 1.5017 -0.000546 0.0008 1.5025
11. B(C 11,C 10) 1.3883 0.008996 -0.0047 1.3836
12. B(C 12,C 11) 1.5051 0.000168 -0.0004 1.5047
13. B(C 13,C 12) 1.5273 -0.000187 0.0002 1.5275
14. B(C 14,C 13) 1.4986 -0.000344 0.0002 1.4988
15. B(C 15,C 14) 1.3810 0.002044 -0.0009 1.3801
16. B(C 16,C 15) 1.3849 -0.002675 0.0012 1.3861
17. B(C 17,C 16) 1.3807 0.002389 -0.0008 1.3798
18. B(C 18,C 17) 1.5010 -0.000229 -0.0001 1.5009
19. B(C 19,C 18) 1.5250 -0.000622 -0.0001 1.5249
20. B(C 20,C 19) 1.5022 0.000253 -0.0001 1.5021
21. B(C 21,C 20) 1.3614 0.000835 -0.0006 1.3608
22. B(C 22,C 21) 1.4167 -0.000742 0.0014 1.4181
23. B(C 23,C 22) 1.3872 0.001682 -0.0001 1.3871
24. B(C 24,C 23) 1.3936 -0.000458 0.0007 1.3943
25. B(C 25,C 24) 1.4156 0.001451 0.0007 1.4162
26. B(C 26,C 25) 1.3619 0.001722 0.0002 1.3621
27. B(C 27,C 26) 1.4100 0.000117 0.0011 1.4111
28. B(C 27,C 0) 1.4538 -0.000068 0.0006 1.4544
29. B(C 28,C 27) 1.3860 -0.001401 -0.0024 1.3836
30. B(C 29,C 28) 1.4079 0.000310 0.0020 1.4099
31. B(C 29,C 24) 1.4253 -0.000696 -0.0005 1.4248
32. B(C 30,C 29) 1.4199 0.000332 -0.0019 1.4179
33. B(C 31,C 30) 1.4400 0.000567 0.0059 1.4459
34. B(C 32,C 31) 1.3992 -0.013151 -0.0021 1.3971
35. B(C 32,C 5) 1.4090 -0.002005 0.0055 1.4144
36. B(C 33,C 32) 1.5046 -0.005879 -0.0031 1.5015
37. B(C 33,C 28) 1.5068 -0.002273 -0.0014 1.5054
38. B(C 33,C 2) 1.5218 -0.003094 0.0003 1.5221
39. B(C 34,C 31) 1.4513 0.020046 -0.0027 1.4486
40. B(C 35,C 34) 1.4162 -0.005480 -0.0023 1.4139
41. B(C 35,C 10) 1.4027 -0.009607 0.0017 1.4045
42. B(C 35,C 6) 1.4063 -0.001648 0.0050 1.4114
43. B(C 36,C 34) 1.4078 -0.005380 0.0032 1.4110
44. B(C 37,C 36) 1.4168 0.005174 -0.0029 1.4139
45. B(C 37,C 11) 1.4076 -0.006744 0.0027 1.4102
46. B(C 38,C 37) 1.4422 0.004062 -0.0021 1.4401
47. B(C 38,C 14) 1.4021 -0.002036 0.0009 1.4030
48. B(C 39,C 38) 1.4136 -0.002007 0.0003 1.4139
49. B(C 39,C 17) 1.4034 -0.001650 0.0010 1.4044
50. B(C 40,C 39) 1.4387 0.005069 -0.0013 1.4374
51. B(C 40,C 20) 1.4206 -0.000759 0.0021 1.4226
52. B(C 41,C 40) 1.3966 -0.001538 -0.0008 1.3957
53. B(C 41,C 36) 1.4296 0.003300 -0.0010 1.4286
54. B(C 42,C 41) 1.4264 0.004476 0.0011 1.4274
55. B(C 42,C 30) 1.4060 -0.000059 -0.0020 1.4040
56. B(C 42,C 22) 1.4259 0.000330 0.0002 1.4260
57. B(H 43,C 0) 1.0805 0.000154 -0.0001 1.0804
58. B(H 44,C 1) 1.0793 -0.000044 0.0001 1.0794
59. B(H 45,C 2) 1.1070 0.000698 -0.0002 1.1068
60. B(H 46,C 3) 1.0922 -0.000613 0.0001 1.0923
61. B(H 47,C 3) 1.0934 0.000572 -0.0002 1.0932
62. B(H 48,C 4) 1.0859 0.001647 -0.0004 1.0855
63. B(H 49,C 4) 1.0900 -0.001010 -0.0006 1.0893
64. B(H 50,C 7) 1.0895 -0.000023 -0.0005 1.0890
65. B(H 51,C 7) 1.0910 0.001488 -0.0002 1.0907
66. B(H 52,C 8) 1.0937 -0.000174 0.0002 1.0938
67. B(H 53,C 8) 1.0922 0.000342 -0.0004 1.0918
68. B(H 54,C 9) 1.1002 0.000485 0.0002 1.1004
69. B(H 55,C 9) 1.0904 -0.000314 0.0003 1.0906
70. B(H 56,C 12) 1.0955 0.000050 -0.0001 1.0954
71. B(H 57,C 12) 1.0931 -0.000284 0.0004 1.0935
72. B(H 58,C 13) 1.0968 0.000233 -0.0003 1.0966
73. B(H 59,C 13) 1.0929 -0.000076 0.0002 1.0931
74. B(H 60,C 15) 1.0811 0.000063 0.0001 1.0812
75. B(H 61,C 16) 1.0810 0.000040 0.0000 1.0810
76. B(H 62,C 18) 1.0957 0.000104 0.0000 1.0958
77. B(H 63,C 18) 1.0933 0.000077 -0.0001 1.0933
78. B(H 64,C 19) 1.0965 0.000213 0.0000 1.0965
79. B(H 65,C 19) 1.0922 -0.000113 -0.0000 1.0921
80. B(H 66,C 21) 1.0815 -0.000031 0.0001 1.0816
81. B(H 67,C 23) 1.0807 -0.000103 0.0001 1.0808
82. B(H 68,C 25) 1.0803 -0.000107 0.0000 1.0803
83. B(H 69,C 26) 1.0809 0.000070 -0.0001 1.0808
84. B(H 70,C 33) 1.1015 0.000015 0.0000 1.1016
85. A(C 1,C 0,C 27) 120.14 -0.001142 -0.08 120.06
86. A(C 27,C 0,H 43) 117.90 0.000676 0.01 117.91
87. A(C 1,C 0,H 43) 121.95 0.000437 0.08 122.02
88. A(C 0,C 1,C 2) 118.89 0.000479 0.02 118.91
89. A(C 0,C 1,H 44) 122.40 -0.000151 -0.04 122.36
90. A(C 2,C 1,H 44) 118.70 -0.000317 -0.01 118.70
91. A(C 33,C 2,H 45) 100.99 0.000291 0.14 101.12
92. A(C 3,C 2,C 33) 113.03 0.001041 -0.47 112.56
93. A(C 1,C 2,H 45) 108.85 0.001295 -0.13 108.72
94. A(C 1,C 2,C 33) 110.72 -0.002567 0.33 111.05
95. A(C 1,C 2,C 3) 115.48 0.003250 0.07 115.54
96. A(C 3,C 2,H 45) 106.60 -0.003747 0.08 106.68
97. A(C 2,C 3,C 4) 108.34 0.002825 0.05 108.39
98. A(C 4,C 3,H 46) 114.06 -0.001877 -0.18 113.88
99. A(C 2,C 3,H 47) 112.24 -0.000252 0.00 112.24
100. A(C 4,C 3,H 47) 106.18 -0.000163 0.05 106.23
101. A(C 2,C 3,H 46) 107.76 -0.001237 0.08 107.84
102. A(H 46,C 3,H 47) 108.36 0.000690 -0.01 108.35
103. A(C 3,C 4,H 48) 113.70 0.001512 -0.06 113.64
104. A(C 3,C 4,H 49) 109.05 0.002873 -0.59 108.46
105. A(C 5,C 4,H 48) 117.16 0.010863 -0.49 116.67
106. A(C 3,C 4,C 5) 105.33 -0.009455 0.70 106.04
107. A(H 48,C 4,H 49) 109.07 0.000317 -0.19 108.88
108. A(C 5,C 4,H 49) 101.68 -0.007201 0.50 102.17
109. A(C 4,C 5,C 6) 118.45 -0.009758 0.20 118.65
110. A(C 4,C 5,C 32) 123.86 0.000086 -0.91 122.95
111. A(C 6,C 5,C 32) 117.68 0.009670 0.60 118.28
112. A(C 7,C 6,C 35) 115.51 -0.001103 -0.80 114.71
113. A(C 5,C 6,C 35) 120.44 0.009400 -0.09 120.34
114. A(C 5,C 6,C 7) 123.62 -0.008634 0.39 124.01
115. A(C 6,C 7,H 51) 114.28 0.008457 -0.66 113.62
116. A(C 8,C 7,H 50) 110.15 0.001529 0.14 110.29
117. A(C 6,C 7,H 50) 110.93 -0.000570 0.45 111.38
118. A(C 6,C 7,C 8) 103.21 -0.009748 0.42 103.63
119. A(H 50,C 7,H 51) 107.52 -0.001926 -0.11 107.41
120. A(C 8,C 7,H 51) 110.74 0.002151 -0.25 110.49
121. A(C 7,C 8,C 9) 109.71 0.004362 -0.63 109.08
122. A(C 9,C 8,H 52) 108.23 -0.001269 0.13 108.36
123. A(C 7,C 8,H 52) 112.00 -0.002895 0.27 112.27
124. A(C 9,C 8,H 53) 110.95 -0.000946 0.16 111.11
125. A(H 52,C 8,H 53) 107.95 0.000754 0.03 107.98
126. A(C 7,C 8,H 53) 108.01 -0.000102 0.05 108.06
127. A(C 8,C 9,H 55) 110.42 0.002141 0.14 110.57
128. A(C 10,C 9,H 55) 112.84 0.001176 -0.05 112.80
129. A(C 8,C 9,C 10) 112.53 -0.002198 -0.25 112.27
130. A(C 10,C 9,H 54) 106.62 0.000923 0.13 106.74
131. A(C 8,C 9,H 54) 107.00 -0.002293 0.11 107.12
132. A(H 54,C 9,H 55) 107.02 0.000097 -0.09 106.93
133. A(C 11,C 10,C 35) 118.63 -0.004205 0.09 118.72
134. A(C 9,C 10,C 35) 117.27 -0.006375 0.14 117.41
135. A(C 9,C 10,C 11) 124.05 0.010488 -0.40 123.65
136. A(C 10,C 11,C 37) 119.41 -0.002052 -0.10 119.32
137. A(C 12,C 11,C 37) 121.20 0.000498 0.10 121.30
138. A(C 10,C 11,C 12) 116.39 0.000077 -0.01 116.38
139. A(H 56,C 12,H 57) 106.96 0.000533 -0.13 106.84
140. A(C 13,C 12,H 57) 107.95 -0.001150 0.11 108.05
141. A(C 11,C 12,C 13) 116.21 -0.000077 0.15 116.36
142. A(C 11,C 12,H 57) 109.54 0.001288 -0.21 109.34
143. A(C 13,C 12,H 56) 109.42 0.000366 -0.03 109.40
144. A(C 11,C 12,H 56) 106.39 -0.000874 0.08 106.47
145. A(C 12,C 13,C 14) 115.49 -0.000007 0.04 115.52
146. A(H 58,C 13,H 59) 106.50 0.000073 -0.03 106.47
147. A(C 12,C 13,H 59) 108.59 -0.000453 0.01 108.60
148. A(C 14,C 13,H 59) 109.54 0.000577 -0.17 109.37
149. A(C 14,C 13,H 58) 106.59 -0.000299 0.11 106.70
150. A(C 12,C 13,H 58) 109.76 0.000127 0.04 109.81
151. A(C 13,C 14,C 15) 118.06 -0.000103 -0.04 118.02
152. A(C 15,C 14,C 38) 119.87 0.000307 -0.00 119.87
153. A(C 13,C 14,C 38) 122.02 -0.000184 0.06 122.08
154. A(C 14,C 15,C 16) 120.76 -0.000716 0.04 120.80
155. A(C 16,C 15,H 60) 119.95 0.000624 -0.05 119.89
156. A(C 14,C 15,H 60) 119.27 0.000086 0.01 119.29
157. A(C 15,C 16,H 61) 119.87 0.000456 -0.05 119.81
158. A(C 17,C 16,H 61) 119.47 -0.000125 0.07 119.54
159. A(C 15,C 16,C 17) 120.65 -0.000335 -0.02 120.63
160. A(C 18,C 17,C 39) 121.93 0.001194 -0.20 121.73
161. A(C 16,C 17,C 39) 119.56 0.000282 0.00 119.57
162. A(C 16,C 17,C 18) 118.48 -0.001474 0.19 118.67
163. A(C 19,C 18,H 62) 110.05 0.000300 -0.05 109.99
164. A(C 19,C 18,H 63) 109.02 -0.000115 0.04 109.06
165. A(H 62,C 18,H 63) 106.80 -0.000065 0.07 106.88
166. A(C 17,C 18,H 63) 108.27 -0.000174 0.09 108.36
167. A(C 17,C 18,H 62) 108.45 0.000204 0.07 108.52
168. A(C 17,C 18,C 19) 113.99 -0.000154 -0.20 113.79
169. A(C 20,C 19,H 65) 108.86 0.000285 0.03 108.89
170. A(C 20,C 19,H 64) 107.55 -0.000291 0.07 107.62
171. A(C 18,C 19,C 20) 114.51 0.000161 -0.14 114.37
172. A(C 18,C 19,H 64) 109.12 -0.000158 -0.01 109.11
173. A(H 64,C 19,H 65) 106.85 0.000014 0.09 106.94
174. A(C 18,C 19,H 65) 109.67 -0.000025 -0.02 109.65
175. A(C 19,C 20,C 21) 118.54 -0.001891 0.22 118.76
176. A(C 21,C 20,C 40) 119.62 0.000586 -0.03 119.60
177. A(C 19,C 20,C 40) 121.76 0.001299 -0.20 121.56
178. A(C 20,C 21,C 22) 122.07 -0.000182 0.02 122.08
179. A(C 22,C 21,H 66) 118.04 0.000351 -0.06 117.98
180. A(C 20,C 21,H 66) 119.89 -0.000171 0.05 119.94
181. A(C 21,C 22,C 23) 120.63 -0.001380 0.09 120.72
182. A(C 23,C 22,C 42) 120.30 0.001289 -0.09 120.21
183. A(C 21,C 22,C 42) 119.02 0.000068 0.00 119.02
184. A(C 22,C 23,C 24) 120.79 -0.000553 0.02 120.81
185. A(C 24,C 23,H 67) 119.63 0.000431 -0.10 119.53
186. A(C 22,C 23,H 67) 119.48 0.000054 -0.04 119.45
187. A(C 23,C 24,C 29) 119.21 -0.000867 -0.09 119.12
188. A(C 23,C 24,C 25) 121.34 0.000929 0.14 121.48
189. A(C 25,C 24,C 29) 119.35 -0.000123 -0.04 119.31
190. A(C 24,C 25,C 26) 120.62 -0.000349 0.05 120.66
191. A(C 26,C 25,H 68) 120.90 0.000098 -0.01 120.89
192. A(C 24,C 25,H 68) 118.46 0.000225 -0.03 118.43
193. A(C 25,C 26,C 27) 120.48 -0.000290 0.00 120.48
194. A(C 27,C 26,H 69) 118.94 0.000434 -0.09 118.85
195. A(C 25,C 26,H 69) 120.58 -0.000143 0.09 120.67
196. A(C 26,C 27,C 28) 119.57 -0.000366 -0.00 119.56
197. A(C 0,C 27,C 28) 119.51 -0.002092 0.13 119.64
198. A(C 0,C 27,C 26) 120.90 0.002477 -0.16 120.74
199. A(C 29,C 28,C 33) 120.07 -0.003507 -0.39 119.67
200. A(C 27,C 28,C 33) 118.95 0.002223 0.35 119.29
201. A(C 27,C 28,C 29) 120.96 0.001215 0.08 121.04
202. A(C 28,C 29,C 30) 121.02 -0.001196 -0.00 121.02
203. A(C 24,C 29,C 30) 120.35 0.001412 0.04 120.39
204. A(C 24,C 29,C 28) 118.22 -0.000456 -0.01 118.21
205. A(C 31,C 30,C 42) 119.88 -0.001748 0.07 119.95
206. A(C 29,C 30,C 42) 118.94 0.000063 0.05 118.99
207. A(C 29,C 30,C 31) 120.40 0.001590 -0.14 120.26
208. A(C 32,C 31,C 34) 121.55 0.003150 0.08 121.62
209. A(C 30,C 31,C 34) 117.78 0.000053 -0.13 117.65
210. A(C 30,C 31,C 32) 120.06 -0.003368 0.06 120.12
211. A(C 31,C 32,C 33) 121.64 0.005249 -0.39 121.25
212. A(C 5,C 32,C 33) 122.55 0.007870 0.74 123.29
213. A(C 5,C 32,C 31) 112.33 -0.015035 0.19 112.52
214. A(C 28,C 33,C 32) 113.80 0.001372 0.26 114.06
215. A(C 2,C 33,C 32) 106.85 -0.004875 -0.11 106.74
216. A(C 2,C 33,C 28) 107.17 -0.000723 0.14 107.31
217. A(C 32,C 33,H 70) 108.23 -0.000878 -0.17 108.06
218. A(C 28,C 33,H 70) 107.25 0.000936 -0.11 107.13
219. A(C 2,C 33,H 70) 113.69 0.004393 0.04 113.73
220. A(C 35,C 34,C 36) 117.55 -0.003209 0.09 117.63
221. A(C 31,C 34,C 36) 121.21 -0.001758 0.03 121.24
222. A(C 31,C 34,C 35) 121.24 0.004979 -0.14 121.10
223. A(C 10,C 35,C 34) 122.32 0.007967 -0.20 122.13
224. A(C 6,C 35,C 34) 112.42 -0.017701 0.57 112.99
225. A(C 6,C 35,C 10) 123.98 0.009199 -0.11 123.87
226. A(C 37,C 36,C 41) 120.27 -0.000032 -0.05 120.22
227. A(C 34,C 36,C 41) 119.76 -0.000186 0.09 119.85
228. A(C 34,C 36,C 37) 119.79 0.000037 -0.01 119.77
229. A(C 36,C 37,C 38) 119.24 -0.000743 0.17 119.41
230. A(C 11,C 37,C 38) 120.72 0.000424 -0.10 120.61
231. A(C 11,C 37,C 36) 120.03 0.000303 -0.04 119.99
232. A(C 37,C 38,C 39) 119.91 -0.000115 -0.07 119.84
233. A(C 14,C 38,C 39) 119.16 0.000628 -0.02 119.14
234. A(C 14,C 38,C 37) 120.91 -0.000529 0.10 121.02
235. A(C 38,C 39,C 40) 119.88 0.000514 -0.07 119.81
236. A(C 17,C 39,C 40) 120.28 -0.000362 0.08 120.36
237. A(C 17,C 39,C 38) 119.79 -0.000168 0.00 119.79
238. A(C 39,C 40,C 41) 120.01 0.001103 0.05 120.06
239. A(C 20,C 40,C 41) 119.92 0.000667 0.00 119.92
240. A(C 20,C 40,C 39) 119.98 -0.001778 -0.04 119.94
241. A(C 40,C 41,C 42) 120.69 -0.001004 0.03 120.72
242. A(C 36,C 41,C 42) 118.82 0.001651 -0.02 118.80
243. A(C 36,C 41,C 40) 120.41 -0.000707 -0.01 120.40
244. A(C 30,C 42,C 41) 121.90 0.001746 0.00 121.90
245. A(C 22,C 42,C 41) 118.32 -0.000240 -0.02 118.30
246. A(C 22,C 42,C 30) 119.74 -0.001523 0.03 119.77
247. D(C 2,C 1,C 0,C 27) -3.14 0.000185 -0.58 -3.72
248. D(H 44,C 1,C 0,C 27) 176.01 0.001053 -0.31 175.70
249. D(H 44,C 1,C 0,H 43) -5.14 -0.000649 0.13 -5.01
250. D(C 2,C 1,C 0,H 43) 175.70 -0.001517 -0.13 175.57
251. D(C 3,C 2,C 1,H 44) -8.99 0.003431 -0.64 -9.63
252. D(C 33,C 2,C 1,C 0) 40.15 0.002291 -0.08 40.07
253. D(C 33,C 2,C 1,H 44) -139.04 0.001455 -0.34 -139.37
254. D(H 45,C 2,C 1,H 44) 110.82 0.001718 -0.59 110.23
255. D(H 45,C 2,C 1,C 0) -70.00 0.002554 -0.33 -70.33
256. D(C 3,C 2,C 1,C 0) 170.20 0.004268 -0.38 169.82
257. D(H 46,C 3,C 2,C 33) 163.99 -0.003757 -0.29 163.70
258. D(C 4,C 3,C 2,C 33) -72.15 -0.005082 -0.42 -72.57
259. D(C 4,C 3,C 2,C 1) 158.93 -0.005389 -0.51 158.42
260. D(H 47,C 3,C 2,C 33) 44.76 -0.003657 -0.32 44.44
261. D(H 46,C 3,C 2,C 1) 35.07 -0.004064 -0.38 34.69
262. D(H 47,C 3,C 2,H 45) 154.81 -0.004923 -0.35 154.45
263. D(C 4,C 3,C 2,H 45) 37.90 -0.006349 -0.45 37.45
264. D(H 47,C 3,C 2,C 1) -84.16 -0.003964 -0.41 -84.57
265. D(H 46,C 3,C 2,H 45) -85.96 -0.005023 -0.32 -86.28
266. D(H 48,C 4,C 3,C 2) -74.07 -0.003695 -0.39 -74.45
267. D(C 5,C 4,C 3,C 2) 55.53 0.004065 -0.47 55.05
268. D(H 48,C 4,C 3,H 47) 165.18 -0.004818 -0.44 164.74
269. D(H 49,C 4,C 3,C 2) 163.99 -0.007237 0.25 164.24
270. D(H 49,C 4,C 3,H 46) -76.02 -0.008012 0.28 -75.73
271. D(H 49,C 4,C 3,H 47) 43.24 -0.008360 0.19 43.43
272. D(C 5,C 4,C 3,H 46) 175.52 0.003290 -0.44 175.08
273. D(C 5,C 4,C 3,H 47) -65.23 0.002943 -0.53 -65.75
274. D(H 48,C 4,C 3,H 46) 45.93 -0.004470 -0.35 45.58
275. D(C 6,C 5,C 4,H 48) -84.56 -0.000804 -0.28 -84.84
276. D(C 6,C 5,C 4,H 49) 34.20 0.000176 -0.49 33.71
277. D(C 6,C 5,C 4,C 3) 147.92 -0.002767 -0.51 147.41
278. D(C 32,C 5,C 4,H 48) 95.91 -0.000504 2.44 98.35
279. D(C 32,C 5,C 4,H 49) -145.33 0.000476 2.23 -143.10
280. D(C 32,C 5,C 4,C 3) -31.61 -0.002467 2.21 -29.40
281. D(C 35,C 6,C 5,C 4) 133.23 -0.016425 4.50 137.73
282. D(C 35,C 6,C 5,C 32) -47.21 -0.016744 1.94 -45.27
283. D(C 7,C 6,C 5,C 4) -38.97 -0.013296 5.24 -33.73
284. D(C 7,C 6,C 5,C 32) 140.59 -0.013616 2.68 143.27
285. D(H 51,C 7,C 6,C 35) 70.47 -0.000520 -0.46 70.01
286. D(H 50,C 7,C 6,C 5) 4.76 0.000472 -1.46 3.30
287. D(C 8,C 7,C 6,C 35) -49.85 -0.001245 -0.07 -49.93
288. D(C 8,C 7,C 6,C 5) 122.70 -0.003441 -0.80 121.90
289. D(H 51,C 7,C 6,C 5) -116.97 -0.002716 -1.18 -118.16
290. D(H 50,C 7,C 6,C 35) -167.79 0.002668 -0.74 -168.53
291. D(H 53,C 8,C 7,H 51) -174.90 -0.003362 1.92 -172.97
292. D(H 53,C 8,C 7,H 50) 66.30 -0.003293 2.13 68.44
293. D(H 52,C 8,C 7,H 51) 66.37 -0.002511 1.69 68.06
294. D(H 52,C 8,C 7,C 6) -170.91 0.002819 1.03 -169.88
295. D(H 52,C 8,C 7,H 50) -52.43 -0.002442 1.90 -50.53
296. D(C 9,C 8,C 7,H 51) -53.84 -0.001981 1.78 -52.06
297. D(H 53,C 8,C 7,C 6) -52.18 0.001968 1.26 -50.92
298. D(C 9,C 8,C 7,H 50) -172.64 -0.001911 1.99 -170.65
299. D(C 9,C 8,C 7,C 6) 68.88 0.003349 1.11 69.99
300. D(H 55,C 9,C 8,H 53) -54.47 -0.001801 -1.19 -55.66
301. D(H 55,C 9,C 8,C 7) -173.73 -0.003873 -0.95 -174.69
302. D(H 55,C 9,C 8,H 52) 63.79 -0.002208 -0.98 62.81
303. D(H 54,C 9,C 8,H 52) -52.35 -0.002148 -0.99 -53.34
304. D(H 54,C 9,C 8,H 53) -170.61 -0.001742 -1.20 -171.81
305. D(C 10,C 9,C 8,H 53) 72.61 -0.000231 -1.31 71.30
306. D(H 54,C 9,C 8,C 7) 70.13 -0.003814 -0.96 69.16
307. D(C 10,C 9,C 8,H 52) -169.13 -0.000638 -1.10 -170.22
308. D(C 10,C 9,C 8,C 7) -46.65 -0.002303 -1.07 -47.72
309. D(C 11,C 10,C 9,C 8) -174.89 -0.002505 0.89 -174.00
310. D(C 11,C 10,C 9,H 54) 68.10 0.000906 0.77 68.87
311. D(C 35,C 10,C 9,H 55) 128.35 -0.003026 0.75 129.10
312. D(C 35,C 10,C 9,C 8) 2.57 -0.005091 0.79 3.35
313. D(C 11,C 10,C 9,H 55) -49.11 -0.000441 0.86 -48.26
314. D(C 35,C 10,C 9,H 54) -114.44 -0.001679 0.67 -113.77
315. D(C 37,C 11,C 10,C 35) -14.24 -0.002324 -0.17 -14.41
316. D(C 37,C 11,C 10,C 9) 163.18 -0.004987 -0.34 162.84
317. D(C 12,C 11,C 10,C 35) -174.92 0.002164 -0.93 -175.86
318. D(C 12,C 11,C 10,C 9) 2.50 -0.000499 -1.11 1.39
319. D(H 57,C 12,C 11,C 37) 139.64 0.000461 -0.91 138.73
320. D(H 57,C 12,C 11,C 10) -60.05 -0.004642 -0.10 -60.15
321. D(H 56,C 12,C 11,C 37) -105.08 0.001255 -1.11 -106.19
322. D(H 56,C 12,C 11,C 10) 55.23 -0.003848 -0.30 54.93
323. D(C 13,C 12,C 11,C 37) 17.01 0.001009 -0.99 16.02
324. D(C 13,C 12,C 11,C 10) 177.32 -0.004095 -0.18 177.14
325. D(H 59,C 13,C 12,H 56) -24.79 -0.000814 1.49 -23.30
326. D(H 58,C 13,C 12,H 57) -24.79 -0.000522 1.40 -23.39
327. D(H 58,C 13,C 12,H 56) -140.85 -0.000716 1.50 -139.35
328. D(H 58,C 13,C 12,C 11) 98.68 0.000203 1.32 99.99
329. D(H 59,C 13,C 12,C 11) -145.26 0.000104 1.30 -143.96
330. D(C 14,C 13,C 12,H 57) -145.27 -0.000223 1.20 -144.07
331. D(C 14,C 13,C 12,H 56) 98.66 -0.000417 1.30 99.97
332. D(H 59,C 13,C 12,H 57) 91.27 -0.000620 1.39 92.66
333. D(C 14,C 13,C 12,C 11) -21.81 0.000502 1.12 -20.69
334. D(C 38,C 14,C 13,H 58) -106.77 -0.001600 -0.98 -107.75
335. D(C 38,C 14,C 13,H 59) 138.39 -0.001812 -0.92 137.47
336. D(C 15,C 14,C 13,H 58) 70.83 -0.001041 -0.67 70.16
337. D(C 15,C 14,C 13,H 59) -44.01 -0.001252 -0.61 -44.62
338. D(C 38,C 14,C 13,C 12) 15.43 -0.001666 -0.82 14.61
339. D(C 15,C 14,C 13,C 12) -166.97 -0.001106 -0.51 -167.48
340. D(H 60,C 15,C 14,C 38) 179.24 0.000109 -0.06 179.18
341. D(H 60,C 15,C 14,C 13) 1.58 -0.000426 -0.36 1.22
342. D(C 16,C 15,C 14,C 38) -2.22 -0.000163 -0.15 -2.37
343. D(C 16,C 15,C 14,C 13) -179.87 -0.000698 -0.45 -180.32
344. D(H 61,C 16,C 15,C 14) -178.40 -0.000119 0.11 -178.28
345. D(C 17,C 16,C 15,H 60) -178.27 -0.000243 -0.16 -178.43
346. D(C 17,C 16,C 15,C 14) 3.19 0.000039 -0.08 3.12
347. D(H 61,C 16,C 15,H 60) 0.14 -0.000401 0.02 0.17
348. D(C 39,C 17,C 16,H 61) -178.50 0.000164 0.04 -178.46
349. D(C 39,C 17,C 16,C 15) -0.09 0.000016 0.23 0.14
350. D(C 18,C 17,C 16,H 61) 3.34 0.000065 0.14 3.48
351. D(C 18,C 17,C 16,C 15) -178.24 -0.000083 0.33 -177.91
352. D(H 63,C 18,C 17,C 39) 148.16 -0.000650 1.02 149.18
353. D(H 62,C 18,C 17,C 39) -96.30 -0.000710 1.19 -95.11
354. D(H 62,C 18,C 17,C 16) 81.81 -0.000628 1.10 82.91
355. D(H 63,C 18,C 17,C 16) -33.73 -0.000568 0.93 -32.80
356. D(C 19,C 18,C 17,C 39) 26.66 -0.000276 1.03 27.69
357. D(C 19,C 18,C 17,C 16) -155.23 -0.000193 0.94 -154.30
358. D(H 65,C 19,C 18,H 63) 84.57 0.000806 -1.63 82.94
359. D(H 65,C 19,C 18,C 17) -154.34 0.000397 -1.61 -155.95
360. D(H 64,C 19,C 18,H 63) -32.15 0.000894 -1.71 -33.86
361. D(H 64,C 19,C 18,H 62) -148.98 0.000868 -1.79 -150.77
362. D(H 64,C 19,C 18,C 17) 88.94 0.000485 -1.70 87.24
363. D(C 20,C 19,C 18,H 63) -152.73 0.001277 -1.70 -154.43
364. D(H 65,C 19,C 18,H 62) -32.26 0.000780 -1.71 -33.96
365. D(C 20,C 19,C 18,H 62) 90.44 0.001251 -1.78 88.66
366. D(C 20,C 19,C 18,C 17) -31.64 0.000867 -1.68 -33.33
367. D(C 40,C 20,C 19,H 65) 144.78 -0.000041 1.31 146.09
368. D(C 40,C 20,C 19,H 64) -99.80 -0.000032 1.47 -98.33
369. D(C 40,C 20,C 19,C 18) 21.64 -0.000341 1.41 23.06
370. D(C 21,C 20,C 19,H 65) -38.47 -0.000149 1.32 -37.15
371. D(C 21,C 20,C 19,H 64) 76.95 -0.000139 1.48 78.43
372. D(C 21,C 20,C 19,C 18) -161.60 -0.000448 1.42 -160.18
373. D(C 22,C 21,C 20,C 19) -179.11 -0.000687 0.29 -178.82
374. D(H 66,C 21,C 20,C 40) 178.18 -0.000565 0.26 178.44
375. D(H 66,C 21,C 20,C 19) 1.36 -0.000486 0.25 1.61
376. D(C 22,C 21,C 20,C 40) -2.29 -0.000766 0.30 -2.00
377. D(C 42,C 22,C 21,H 66) -174.58 0.000601 0.24 -174.33
378. D(C 42,C 22,C 21,C 20) 5.89 0.000801 0.21 6.09
379. D(C 23,C 22,C 21,H 66) 8.09 0.001143 0.10 8.19
380. D(C 23,C 22,C 21,C 20) -171.45 0.001343 0.06 -171.38
381. D(H 67,C 23,C 22,C 42) -179.85 0.000359 -0.72 -180.57
382. D(H 67,C 23,C 22,C 21) -2.55 -0.000224 -0.58 -3.12
383. D(C 24,C 23,C 22,C 42) -3.53 -0.000854 0.47 -3.06
384. D(C 24,C 23,C 22,C 21) 173.77 -0.001437 0.61 174.38
385. D(C 29,C 24,C 23,H 67) -175.80 0.000045 1.08 -174.71
386. D(C 29,C 24,C 23,C 22) 7.89 0.001273 -0.07 7.82
387. D(C 25,C 24,C 23,H 67) 7.87 0.001173 0.69 8.56
388. D(C 25,C 24,C 23,C 22) -168.44 0.002401 -0.47 -168.91
389. D(H 68,C 25,C 24,C 29) 175.55 -0.000738 0.31 175.86
390. D(H 68,C 25,C 24,C 23) -8.12 -0.001894 0.70 -7.42
391. D(C 26,C 25,C 24,C 29) -6.21 -0.001693 0.53 -5.68
392. D(C 26,C 25,C 24,C 23) 170.12 -0.002849 0.92 171.04
393. D(H 69,C 26,C 25,H 68) 4.25 0.000808 -0.03 4.22
394. D(H 69,C 26,C 25,C 24) -173.95 0.001785 -0.26 -174.21
395. D(C 27,C 26,C 25,H 68) -175.53 0.000358 0.14 -175.38
396. D(C 27,C 26,C 25,C 24) 6.27 0.001335 -0.08 6.19
397. D(C 28,C 27,C 26,H 69) -178.80 0.000024 -0.29 -179.09
398. D(C 28,C 27,C 26,C 25) 0.98 0.000466 -0.46 0.52
399. D(C 0,C 27,C 26,H 69) -0.62 0.000683 -0.91 -1.53
400. D(C 0,C 27,C 26,C 25) 179.16 0.001125 -1.08 178.08
401. D(C 28,C 27,C 0,H 43) 165.10 0.000400 0.03 165.14
402. D(C 28,C 27,C 0,C 1) -16.01 -0.001236 0.46 -15.54
403. D(C 26,C 27,C 0,H 43) -13.08 -0.000290 0.66 -12.42
404. D(C 26,C 27,C 0,C 1) 165.81 -0.001926 1.09 166.90
405. D(C 33,C 28,C 27,C 26) 173.51 0.000437 -0.23 173.28
406. D(C 33,C 28,C 27,C 0) -4.70 -0.000297 0.40 -4.29
407. D(C 29,C 28,C 27,C 26) -8.36 -0.002070 0.58 -7.78
408. D(C 29,C 28,C 27,C 0) 173.43 -0.002804 1.22 174.65
409. D(C 30,C 29,C 28,C 33) 13.64 0.001300 0.37 14.01
410. D(C 30,C 29,C 28,C 27) -164.47 0.003728 -0.46 -164.94
411. D(C 24,C 29,C 28,C 33) -173.65 -0.000745 0.69 -172.95
412. D(C 24,C 29,C 28,C 27) 8.25 0.001682 -0.14 8.10
413. D(C 30,C 29,C 24,C 25) 171.76 -0.001923 -0.09 171.67
414. D(C 30,C 29,C 24,C 23) -4.65 -0.000858 -0.45 -5.09
415. D(C 28,C 29,C 24,C 25) -1.00 0.000304 -0.41 -1.41
416. D(C 28,C 29,C 24,C 23) -177.41 0.001369 -0.77 -178.18
417. D(C 42,C 30,C 29,C 28) 169.63 -0.002437 0.90 170.53
418. D(C 42,C 30,C 29,C 24) -2.93 -0.000208 0.57 -2.36
419. D(C 31,C 30,C 29,C 28) -0.26 -0.001646 0.84 0.59
420. D(C 31,C 30,C 29,C 24) -172.82 0.000584 0.52 -172.30
421. D(C 34,C 31,C 30,C 42) -3.45 -0.001155 0.08 -3.37
422. D(C 34,C 31,C 30,C 29) 166.34 -0.001767 0.13 166.47
423. D(C 32,C 31,C 30,C 42) -174.66 -0.000256 -0.70 -175.36
424. D(C 32,C 31,C 30,C 29) -4.87 -0.000869 -0.65 -5.52
425. D(C 33,C 32,C 31,C 34) -174.52 0.003927 -1.52 -176.04
426. D(C 33,C 32,C 31,C 30) -3.65 0.002687 -0.76 -4.41
427. D(C 5,C 32,C 31,C 34) -15.07 -0.000173 0.25 -14.82
428. D(C 5,C 32,C 31,C 30) 155.80 -0.001414 1.01 156.81
429. D(C 33,C 32,C 5,C 6) -162.99 0.001396 0.48 -162.51
430. D(C 33,C 32,C 5,C 4) 16.54 0.001014 -2.25 14.29
431. D(C 31,C 32,C 5,C 6) 37.77 0.006221 -0.98 36.80
432. D(C 31,C 32,C 5,C 4) -142.70 0.005839 -3.71 -146.41
433. D(H 70,C 33,C 32,C 5) 99.28 0.006082 0.31 99.59
434. D(C 28,C 33,C 32,C 31) 15.73 -0.001732 1.95 17.68
435. D(C 28,C 33,C 32,C 5) -141.62 0.007508 0.18 -141.44
436. D(C 2,C 33,C 32,C 5) -23.53 0.004182 0.43 -23.10
437. D(H 70,C 33,C 28,C 29) 99.10 0.000973 -1.93 97.17
438. D(H 70,C 33,C 28,C 27) -82.75 -0.001422 -1.10 -83.86
439. D(C 32,C 33,C 28,C 29) -20.56 0.000596 -1.77 -22.33
440. D(C 32,C 33,C 28,C 27) 157.58 -0.001799 -0.95 156.64
441. D(C 2,C 33,C 28,C 29) -138.46 0.006316 -1.88 -140.34
442. D(C 2,C 33,C 28,C 27) 39.68 0.003921 -1.05 38.63
443. D(H 70,C 33,C 2,H 45) 178.00 0.000658 0.88 178.89
444. D(H 70,C 33,C 2,C 3) -68.50 -0.003104 0.84 -67.66
445. D(H 70,C 33,C 2,C 1) 62.83 0.000042 0.86 63.70
446. D(C 32,C 33,C 2,H 45) -62.66 -0.001108 0.60 -62.07
447. D(C 32,C 33,C 2,C 3) 50.83 -0.004869 0.55 51.38
448. D(C 2,C 33,C 32,C 31) 133.81 -0.005058 2.20 136.02
449. D(C 32,C 33,C 2,C 1) -177.83 -0.001723 0.57 -177.26
450. D(C 28,C 33,C 2,H 45) 59.68 -0.002603 0.92 60.60
451. D(C 28,C 33,C 2,C 3) 173.17 -0.006364 0.88 174.05
452. D(H 70,C 33,C 32,C 31) -103.38 -0.003158 2.08 -101.30
453. D(C 28,C 33,C 2,C 1) -55.49 -0.003218 0.90 -54.59
454. D(C 36,C 34,C 31,C 32) 179.72 0.000312 0.45 180.17
455. D(C 36,C 34,C 31,C 30) 8.65 0.001835 -0.34 8.31
456. D(C 35,C 34,C 31,C 32) -0.82 0.001789 0.50 -0.32
457. D(C 35,C 34,C 31,C 30) -171.89 0.003312 -0.30 -172.19
458. D(C 10,C 35,C 34,C 31) -171.96 0.001239 -0.98 -172.94
459. D(C 6,C 35,C 34,C 36) 175.04 0.001024 0.04 175.07
460. D(C 6,C 35,C 34,C 31) -4.44 -0.000407 0.01 -4.43
461. D(C 34,C 35,C 10,C 11) 1.83 -0.001360 1.09 2.92
462. D(C 34,C 35,C 10,C 9) -175.78 0.000687 1.26 -174.52
463. D(C 6,C 35,C 10,C 11) -164.23 0.003838 -0.16 -164.39
464. D(C 6,C 35,C 10,C 9) 18.17 0.005885 0.01 18.17
465. D(C 34,C 35,C 6,C 7) -159.36 0.001890 -1.59 -160.95
466. D(C 34,C 35,C 6,C 5) 27.83 0.005431 -1.11 26.72
467. D(C 10,C 35,C 6,C 7) 7.92 -0.000050 -0.58 7.34
468. D(C 10,C 35,C 34,C 36) 7.52 0.002670 -0.96 6.56
469. D(C 10,C 35,C 6,C 5) -164.90 0.003490 -0.10 -164.99
470. D(C 41,C 36,C 34,C 35) 170.71 -0.002931 0.43 171.13
471. D(C 41,C 36,C 34,C 31) -9.82 -0.001464 0.47 -9.35
472. D(C 37,C 36,C 34,C 35) -4.42 -0.000489 -0.02 -4.44
473. D(C 37,C 36,C 34,C 31) 175.06 0.000978 0.02 175.08
474. D(C 38,C 37,C 36,C 34) 173.31 -0.002190 0.42 173.72
475. D(C 11,C 37,C 36,C 41) 177.13 -0.000667 0.47 177.59
476. D(C 11,C 37,C 36,C 34) -7.77 -0.003130 0.91 -6.86
477. D(C 38,C 37,C 11,C 12) -3.98 -0.001403 0.50 -3.49
478. D(C 38,C 37,C 11,C 10) -163.71 0.003423 -0.31 -164.02
479. D(C 36,C 37,C 11,C 12) 177.11 -0.000437 -0.00 177.11
480. D(C 38,C 37,C 36,C 41) -1.80 0.000272 -0.03 -1.83
481. D(C 36,C 37,C 11,C 10) 17.38 0.004389 -0.81 16.57
482. D(C 39,C 38,C 37,C 36) -3.12 -0.000134 0.16 -2.96
483. D(C 39,C 38,C 37,C 11) 177.96 0.000813 -0.34 177.63
484. D(C 14,C 38,C 37,C 36) 175.10 -0.000722 0.36 175.46
485. D(C 14,C 38,C 37,C 11) -3.81 0.000225 -0.13 -3.95
486. D(C 39,C 38,C 14,C 15) -1.78 0.000126 0.21 -1.57
487. D(C 39,C 38,C 14,C 13) 175.78 0.000686 0.53 176.31
488. D(C 37,C 38,C 14,C 15) 179.99 0.000723 0.00 179.99
489. D(C 37,C 38,C 14,C 13) -2.46 0.001283 0.32 -2.14
490. D(C 40,C 39,C 38,C 14) -172.56 0.000376 -0.29 -172.85
491. D(C 17,C 39,C 38,C 37) -176.92 -0.000638 0.15 -176.78
492. D(C 17,C 39,C 38,C 14) 4.82 -0.000040 -0.06 4.77
493. D(C 40,C 39,C 17,C 18) -8.45 -0.000384 -0.02 -8.47
494. D(C 40,C 39,C 17,C 16) 173.46 -0.000435 0.07 173.53
495. D(C 38,C 39,C 17,C 18) 174.18 0.000011 -0.25 173.93
496. D(C 40,C 39,C 38,C 37) 5.70 -0.000222 -0.09 5.61
497. D(C 38,C 39,C 17,C 16) -3.91 -0.000040 -0.16 -4.07
498. D(C 41,C 40,C 20,C 21) -3.37 -0.000239 -0.40 -3.77
499. D(C 41,C 40,C 20,C 19) 173.35 -0.000426 -0.38 172.97
500. D(C 39,C 40,C 20,C 21) -179.94 -0.000129 -0.42 -180.36
501. D(C 39,C 40,C 20,C 19) -3.23 -0.000315 -0.40 -3.63
502. D(C 41,C 40,C 39,C 38) -3.37 0.000393 -0.12 -3.49
503. D(C 41,C 40,C 39,C 17) 179.26 0.000806 -0.36 178.91
504. D(C 20,C 40,C 39,C 38) 173.20 0.000267 -0.09 173.11
505. D(C 20,C 40,C 39,C 17) -4.16 0.000680 -0.33 -4.49
506. D(C 42,C 41,C 40,C 39) -178.09 0.000799 0.02 -178.07
507. D(C 42,C 41,C 40,C 20) 5.34 0.001009 -0.00 5.34
508. D(C 36,C 41,C 40,C 39) -1.57 -0.000311 0.24 -1.33
509. D(C 36,C 41,C 40,C 20) -178.14 -0.000101 0.22 -177.93
510. D(C 42,C 41,C 36,C 37) -179.26 -0.001290 0.05 -179.21
511. D(C 42,C 41,C 36,C 34) 5.64 0.001160 -0.40 5.24
512. D(C 40,C 41,C 36,C 37) 4.16 -0.000111 -0.17 4.00
513. D(C 40,C 41,C 36,C 34) -170.94 0.002340 -0.62 -171.56
514. D(C 30,C 42,C 41,C 36) -0.55 -0.000273 0.16 -0.38
515. D(C 22,C 42,C 41,C 40) -1.71 -0.000925 0.50 -1.20
516. D(C 22,C 42,C 41,C 36) -178.27 0.000247 0.29 -177.99
517. D(C 41,C 42,C 30,C 31) -0.45 0.000644 -0.01 -0.46
518. D(C 41,C 42,C 30,C 29) -170.39 0.001088 -0.05 -170.44
519. D(C 22,C 42,C 30,C 31) 177.25 0.000146 -0.13 177.12
520. D(C 22,C 42,C 30,C 29) 7.31 0.000590 -0.17 7.14
521. D(C 41,C 42,C 22,C 23) 173.56 -0.000572 -0.47 173.09
522. D(C 41,C 42,C 22,C 21) -3.78 0.000041 -0.59 -4.37
523. D(C 30,C 42,C 22,C 23) -4.22 -0.000139 -0.36 -4.58
524. D(C 30,C 42,C 41,C 40) 176.02 -0.001445 0.38 176.40
525. D(C 30,C 42,C 22,C 21) 178.44 0.000474 -0.47 177.97
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 43 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.896065 -2.276277 4.568881
C 5.815710 -1.758730 3.342424
C 7.056353 -1.214152 2.703688
C 6.936732 -0.866093 1.227649
C 8.037249 0.135771 0.877827
C 9.357006 -0.517083 1.304512
C 10.488538 -0.250511 0.579561
C 10.506698 -0.012362 -0.918203
C 11.126219 1.382976 -1.053537
C 12.608488 1.309956 -0.677935
C 12.835163 0.567541 0.609054
C 14.068185 0.466561 1.229052
C 15.213750 1.178323 0.562031
C 16.558913 1.122625 1.283584
C 16.493864 0.808496 2.747662
C 17.632684 1.001594 3.502943
C 17.635728 0.736203 4.863358
C 16.518005 0.212284 5.479834
C 16.552974 -0.013802 6.963219
C 15.602619 -1.106445 7.440862
C 14.330980 -1.210421 6.648253
C 13.260811 -1.839374 7.205927
C 12.034916 -1.998636 6.511016
C 10.908954 -2.482010 7.161129
C 9.674997 -2.530011 6.513601
C 8.477761 -2.797556 7.221269
C 7.266455 -2.662593 6.613054
C 7.185999 -2.380210 5.232792
C 8.348463 -2.250916 4.493579
C 9.611001 -2.234941 5.121193
C 10.766052 -1.792985 4.427799
C 10.664311 -1.336624 3.059978
C 9.450624 -1.435988 2.375665
C 8.257313 -2.101730 2.998260
C 11.795389 -0.623958 2.502450
C 11.714586 -0.004086 1.234337
C 13.018455 -0.532627 3.199754
C 14.134143 0.079704 2.583782
C 15.336271 0.290947 3.348479
C 15.368690 -0.056560 4.718742
C 14.245481 -0.729024 5.312239
C 13.097746 -0.972865 4.556619
C 11.958921 -1.602732 5.143177
H 5.022495 -2.618534 5.104611
H 4.889885 -1.725943 2.788406
H 7.345553 -0.282837 3.227197
H 5.925754 -0.491292 1.052762
H 7.097930 -1.734491 0.583531
H 7.847538 1.138186 1.248565
H 8.139291 0.174349 -0.206035
H 9.500558 -0.021807 -1.334678
H 11.095088 -0.746293 -1.470338
H 11.047168 1.774926 -2.071649
H 10.585037 2.059567 -0.389196
H 13.115824 0.736425 -1.468231
H 13.051631 2.306513 -0.674712
H 14.905654 2.223212 0.446983
H 15.352531 0.776275 -0.445341
H 17.195174 0.356323 0.824841
H 17.071352 2.077408 1.140095
H 18.523398 1.388347 3.027411
H 18.528475 0.919563 5.444739
H 16.319251 0.931823 7.465077
H 17.574625 -0.279785 7.247305
H 16.111293 -2.076041 7.381348
H 15.352484 -0.942426 8.491250
H 13.328199 -2.229825 8.212295
H 10.981260 -2.787196 8.195436
H 8.547759 -3.086121 8.259981
H 6.351064 -2.775934 7.176359
H 8.173156 -3.115582 2.575828
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.141948 -4.301539 8.633933
1 C 6.0000 0 12.011 10.990098 -3.323518 6.316267
2 C 6.0000 0 12.011 13.334575 -2.294415 5.109231
3 C 6.0000 0 12.011 13.108523 -1.636679 2.319920
4 C 6.0000 0 12.011 15.188199 0.256571 1.658852
5 C 6.0000 0 12.011 17.682180 -0.977146 2.465170
6 C 6.0000 0 12.011 19.820464 -0.473397 1.095211
7 C 6.0000 0 12.011 19.854782 -0.023361 -1.735151
8 C 6.0000 0 12.011 21.025507 2.613447 -1.990897
9 C 6.0000 0 12.011 23.826589 2.475459 -1.281112
10 C 6.0000 0 12.011 24.254942 1.072497 1.150945
11 C 6.0000 0 12.011 26.585017 0.881672 2.322572
12 C 6.0000 0 12.011 28.749820 2.226707 1.062084
13 C 6.0000 0 12.011 31.291810 2.121454 2.425623
14 C 6.0000 0 12.011 31.168886 1.527837 5.192329
15 C 6.0000 0 12.011 33.320943 1.892739 6.619604
16 C 6.0000 0 12.011 33.326697 1.391222 9.190415
17 C 6.0000 0 12.011 31.214506 0.401158 10.355385
18 C 6.0000 0 12.011 31.280588 -0.026082 13.158576
19 C 6.0000 0 12.011 29.484677 -2.090878 14.061191
20 C 6.0000 0 12.011 27.081627 -2.287364 12.563378
21 C 6.0000 0 12.011 25.059300 -3.475913 13.617228
22 C 6.0000 0 12.011 22.742696 -3.776875 12.304037
23 C 6.0000 0 12.011 20.614936 -4.690319 13.532572
24 C 6.0000 0 12.011 18.283095 -4.781028 12.308922
25 C 6.0000 0 12.011 16.020647 -5.286614 13.646221
26 C 6.0000 0 12.011 13.731609 -5.031571 12.496861
27 C 6.0000 0 12.011 13.579570 -4.497945 9.888545
28 C 6.0000 0 12.011 15.776309 -4.253614 8.491633
29 C 6.0000 0 12.011 18.162159 -4.223427 9.677651
30 C 6.0000 0 12.011 20.344889 -3.388251 8.367327
31 C 6.0000 0 12.011 20.152627 -2.525853 5.782520
32 C 6.0000 0 12.011 17.859092 -2.713624 4.489356
33 C 6.0000 0 12.011 15.604060 -3.971694 5.665891
34 C 6.0000 0 12.011 22.290056 -1.179111 4.728945
35 C 6.0000 0 12.011 22.137359 -0.007721 2.332558
36 C 6.0000 0 12.011 24.601314 -1.006519 6.046658
37 C 6.0000 0 12.011 26.709659 0.150619 4.882640
38 C 6.0000 0 12.011 28.981352 0.549810 6.327707
39 C 6.0000 0 12.011 29.042614 -0.106883 8.917130
40 C 6.0000 0 12.011 26.920058 -1.377655 10.038677
41 C 6.0000 0 12.011 24.751153 -1.838449 8.610763
42 C 6.0000 0 12.011 22.599085 -3.028724 9.719197
43 H 1.0000 0 1.008 9.491141 -4.948311 9.646316
44 H 1.0000 0 1.008 9.240544 -3.261559 5.269324
45 H 1.0000 0 1.008 13.881083 -0.534484 6.098519
46 H 1.0000 0 1.008 11.198053 -0.928408 1.989431
47 H 1.0000 0 1.008 13.413144 -3.277713 1.102713
48 H 1.0000 0 1.008 14.829697 2.150860 2.359447
49 H 1.0000 0 1.008 15.381031 0.329472 -0.389350
50 H 1.0000 0 1.008 17.953453 -0.041210 -2.522175
51 H 1.0000 0 1.008 20.966678 -1.410290 -2.778536
52 H 1.0000 0 1.008 20.876122 3.354124 -3.914849
53 H 1.0000 0 1.008 20.002821 3.892017 -0.735473
54 H 1.0000 0 1.008 24.785316 1.391641 -2.774555
55 H 1.0000 0 1.008 24.664009 4.358679 -1.275020
56 H 1.0000 0 1.008 28.167604 4.201261 0.844676
57 H 1.0000 0 1.008 29.012079 1.466947 -0.841573
58 H 1.0000 0 1.008 32.494170 0.673354 1.558723
59 H 1.0000 0 1.008 32.260180 3.925732 2.154468
60 H 1.0000 0 1.008 35.004150 2.623595 5.720978
61 H 1.0000 0 1.008 35.013743 1.737723 10.289065
62 H 1.0000 0 1.008 30.838915 1.760890 14.106951
63 H 1.0000 0 1.008 33.211227 -0.528717 13.695422
64 H 1.0000 0 1.008 30.445931 -3.923149 13.948727
65 H 1.0000 0 1.008 29.011991 -1.780928 16.046136
66 H 1.0000 0 1.008 25.186646 -4.213758 15.518988
67 H 1.0000 0 1.008 20.751575 -5.267038 15.487130
68 H 1.0000 0 1.008 16.152925 -5.831923 15.609102
69 H 1.0000 0 1.008 12.001771 -5.245756 13.561354
70 H 1.0000 0 1.008 15.445027 -5.887597 4.867610
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:45.693
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.42967436611806
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4351480 -0.108435E+03 0.127E-01 1.36 0.0 T
2 -108.4351509 -0.285652E-05 0.757E-02 1.35 1.0 T
3 -108.4349942 0.156705E-03 0.408E-02 1.36 1.0 T
4 -108.4351614 -0.167217E-03 0.545E-03 1.35 2.2 T
5 -108.4351633 -0.188116E-05 0.160E-03 1.35 7.4 T
6 -108.4351634 -0.106713E-06 0.777E-04 1.35 15.3 T
7 -108.4351634 -0.322920E-08 0.463E-04 1.35 25.6 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6509292 -17.7127
... ... ... ...
94 2.0000 -0.3840390 -10.4502
95 2.0000 -0.3806240 -10.3573
96 2.0000 -0.3761420 -10.2353
97 2.0000 -0.3660140 -9.9597
98 2.0000 -0.3641573 -9.9092
99 2.0000 -0.3526309 -9.5956
100 2.0000 -0.3305617 -8.9950 (HOMO)
101 -0.2807781 -7.6404 (LUMO)
102 -0.2444739 -6.6525
103 -0.2415790 -6.5737
104 -0.2302272 -6.2648
105 -0.2231281 -6.0716
... ... ...
200 0.7496436 20.3988
-------------------------------------------------------------
HL-Gap 0.0497835 Eh 1.3547 eV
Fermi-level -0.3056699 Eh -8.3177 eV
SCC (total) 0 d, 0 h, 0 min, 0.144 sec
SCC setup ... 0 min, 0.001 sec ( 0.438%)
Dispersion ... 0 min, 0.002 sec ( 1.100%)
classical contributions ... 0 min, 0.000 sec ( 0.251%)
integral evaluation ... 0 min, 0.021 sec ( 14.886%)
iterations ... 0 min, 0.047 sec ( 32.390%)
molecular gradient ... 0 min, 0.072 sec ( 50.359%)
printout ... 0 min, 0.001 sec ( 0.566%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.515096469700 Eh ::
:: gradient norm 0.109622564213 Eh/a0 ::
:: HOMO-LUMO gap 1.354678757120 eV ::
::.................................................::
:: SCC energy -108.435163402333 Eh ::
:: -> isotropic ES 0.005812234388 Eh ::
:: -> anisotropic ES 0.012350201473 Eh ::
:: -> anisotropic XC 0.047551113276 Eh ::
:: -> dispersion -0.113473426541 Eh ::
:: repulsion energy 1.920138631858 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.515096469700 Eh |
| GRADIENT NORM 0.109622564213 Eh/α |
| HOMO-LUMO GAP 1.354678757120 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:45.866
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.173 sec
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.144 sec
* cpu-time: 0 d, 0 h, 0 min, 0.143 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.515096469700
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.515096470 Eh
Current gradient norm .... 0.109622564 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 .... 0.017367814
Lowest eigenvalues of augmented Hessian:
-1.420072981 -0.020704940 0.000335600 0.006995667 0.009375981
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.856615800
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0574432017 RMS(Int)= 0.2738023004
Iter 1: RMS(Cart)= 0.0012086530 RMS(Int)= 0.0004086710
Iter 2: RMS(Cart)= 0.0000525347 RMS(Int)= 0.0000163999
Iter 3: RMS(Cart)= 0.0000029347 RMS(Int)= 0.0000010334
Iter 4: RMS(Cart)= 0.0000001573 RMS(Int)= 0.0000000592
Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000034
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0067464695 0.0000050000 NO
RMS gradient 0.0032676150 0.0001000000 NO
MAX gradient 0.0251573636 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0913704985 0.0040000000 NO
........................................................
Max(Bonds) 0.0075 Max(Angles) 0.88
Max(Dihed) 5.24 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) 1.3336 0.003213 0.0007 1.3343
2. B(C 2,C 1) 1.4979 0.002125 0.0002 1.4981
3. B(C 3,C 2) 1.5212 0.000518 -0.0006 1.5207
4. B(C 4,C 3) 1.5288 0.005859 0.0003 1.5291
5. B(C 5,C 4) 1.5330 0.002110 0.0014 1.5343
6. B(C 6,C 5) 1.3700 -0.025157 -0.0075 1.3625
7. B(C 7,C 6) 1.5167 0.001650 0.0020 1.5187
8. B(C 8,C 7) 1.5327 0.002763 0.0006 1.5333
9. B(C 9,C 8) 1.5309 0.003771 -0.0017 1.5291
10. B(C 10,C 9) 1.5030 0.000144 0.0008 1.5037
11. B(C 11,C 10) 1.3838 0.005323 -0.0040 1.3798
12. B(C 12,C 11) 1.5046 -0.000228 -0.0005 1.5042
13. B(C 13,C 12) 1.5275 -0.000169 0.0003 1.5277
14. B(C 14,C 13) 1.4988 -0.000122 0.0002 1.4990
15. B(C 15,C 14) 1.3801 0.001560 -0.0007 1.3794
16. B(C 16,C 15) 1.3861 -0.001890 0.0011 1.3871
17. B(C 17,C 16) 1.3798 0.002164 -0.0008 1.3790
18. B(C 18,C 17) 1.5009 -0.000148 -0.0001 1.5008
19. B(C 19,C 18) 1.5249 -0.000388 -0.0002 1.5246
20. B(C 20,C 19) 1.5020 0.000392 -0.0001 1.5019
21. B(C 21,C 20) 1.3608 0.001041 -0.0006 1.3603
22. B(C 22,C 21) 1.4181 0.000248 0.0013 1.4194
23. B(C 23,C 22) 1.3871 0.001874 -0.0002 1.3869
24. B(C 24,C 23) 1.3944 0.000271 0.0007 1.3951
25. B(C 25,C 24) 1.4162 0.001844 0.0006 1.4168
26. B(C 26,C 25) 1.3621 0.002207 0.0001 1.3623
27. B(C 27,C 26) 1.4111 0.000369 0.0010 1.4121
28. B(C 27,C 0) 1.4545 0.000236 0.0005 1.4550
29. B(C 28,C 27) 1.3836 -0.002196 -0.0021 1.3815
30. B(C 29,C 28) 1.4100 0.001696 0.0017 1.4118
31. B(C 29,C 24) 1.4248 -0.000839 -0.0005 1.4243
32. B(C 30,C 29) 1.4178 -0.000505 -0.0016 1.4163
33. B(C 31,C 30) 1.4455 0.002486 0.0053 1.4508
34. B(C 32,C 31) 1.3969 -0.012600 -0.0020 1.3948
35. B(C 32,C 5) 1.4144 -0.000088 0.0052 1.4196
36. B(C 33,C 32) 1.5016 -0.006931 -0.0026 1.4990
37. B(C 33,C 28) 1.5055 -0.002151 -0.0013 1.5042
38. B(C 33,C 2) 1.5221 -0.002673 0.0003 1.5225
39. B(C 34,C 31) 1.4485 0.017894 -0.0024 1.4460
40. B(C 35,C 34) 1.4138 -0.005643 -0.0022 1.4116
41. B(C 35,C 10) 1.4048 -0.008734 0.0015 1.4063
42. B(C 35,C 6) 1.4116 -0.000734 0.0050 1.4166
43. B(C 36,C 34) 1.4108 -0.004357 0.0028 1.4137
44. B(C 37,C 36) 1.4139 0.003657 -0.0026 1.4113
45. B(C 37,C 11) 1.4104 -0.004845 0.0023 1.4127
46. B(C 38,C 37) 1.4403 0.002774 -0.0018 1.4385
47. B(C 38,C 14) 1.4032 -0.001348 0.0007 1.4039
48. B(C 39,C 38) 1.4140 -0.001637 0.0002 1.4142
49. B(C 39,C 17) 1.4044 -0.001185 0.0009 1.4053
50. B(C 40,C 39) 1.4374 0.004380 -0.0012 1.4362
51. B(C 40,C 20) 1.4227 -0.000001 0.0019 1.4245
52. B(C 41,C 40) 1.3956 -0.001952 -0.0007 1.3949
53. B(C 41,C 36) 1.4287 0.002602 -0.0008 1.4279
54. B(C 42,C 41) 1.4275 0.004805 0.0009 1.4284
55. B(C 42,C 30) 1.4039 -0.000523 -0.0017 1.4022
56. B(C 42,C 22) 1.4260 0.000256 0.0002 1.4262
57. B(H 43,C 0) 1.0804 0.000175 -0.0001 1.0803
58. B(H 44,C 1) 1.0794 0.000010 0.0001 1.0795
59. B(H 45,C 2) 1.1068 0.000687 -0.0002 1.1066
60. B(H 46,C 3) 1.0923 -0.000438 0.0001 1.0924
61. B(H 47,C 3) 1.0932 0.000466 -0.0002 1.0930
62. B(H 48,C 4) 1.0855 0.001056 -0.0004 1.0851
63. B(H 49,C 4) 1.0893 -0.001043 -0.0004 1.0890
64. B(H 50,C 7) 1.0890 0.000155 -0.0004 1.0885
65. B(H 51,C 7) 1.0907 0.001054 -0.0002 1.0905
66. B(H 52,C 8) 1.0938 0.000121 0.0001 1.0939
67. B(H 53,C 8) 1.0918 0.000184 -0.0003 1.0915
68. B(H 54,C 9) 1.1004 0.000649 0.0001 1.1005
69. B(H 55,C 9) 1.0906 -0.000174 0.0003 1.0909
70. B(H 56,C 12) 1.0954 0.000062 -0.0001 1.0953
71. B(H 57,C 12) 1.0935 -0.000100 0.0004 1.0939
72. B(H 58,C 13) 1.0966 0.000188 -0.0003 1.0963
73. B(H 59,C 13) 1.0931 -0.000011 0.0002 1.0932
74. B(H 60,C 15) 1.0812 0.000129 0.0001 1.0813
75. B(H 61,C 16) 1.0810 0.000074 0.0000 1.0810
76. B(H 62,C 18) 1.0958 0.000108 0.0000 1.0958
77. B(H 63,C 18) 1.0933 0.000067 -0.0001 1.0932
78. B(H 64,C 19) 1.0965 0.000201 0.0000 1.0966
79. B(H 65,C 19) 1.0921 -0.000132 -0.0000 1.0921
80. B(H 66,C 21) 1.0816 0.000031 0.0001 1.0816
81. B(H 67,C 23) 1.0808 -0.000057 0.0001 1.0809
82. B(H 68,C 25) 1.0803 -0.000113 0.0000 1.0803
83. B(H 69,C 26) 1.0808 0.000069 -0.0001 1.0807
84. B(H 70,C 33) 1.1016 -0.000194 0.0001 1.1016
85. A(C 1,C 0,C 27) 120.06 -0.001450 -0.07 119.99
86. A(C 27,C 0,H 43) 117.91 0.000789 0.00 117.91
87. A(C 1,C 0,H 43) 122.02 0.000645 0.07 122.09
88. A(C 0,C 1,C 2) 118.90 0.000393 0.03 118.93
89. A(C 0,C 1,H 44) 122.38 -0.000171 -0.03 122.34
90. A(C 2,C 1,H 44) 118.72 -0.000216 -0.02 118.70
91. A(C 33,C 2,H 45) 101.13 0.000157 0.19 101.31
92. A(C 3,C 2,C 33) 112.53 0.001228 -0.53 112.01
93. A(C 1,C 2,H 45) 108.70 0.001324 -0.13 108.57
94. A(C 1,C 2,C 33) 111.04 -0.002442 0.31 111.34
95. A(C 1,C 2,C 3) 115.58 0.002876 0.08 115.66
96. A(C 3,C 2,H 45) 106.68 -0.003557 0.10 106.78
97. A(C 2,C 3,C 4) 108.38 0.002697 0.09 108.48
98. A(C 4,C 3,H 46) 113.88 -0.001614 -0.22 113.65
99. A(C 2,C 3,H 47) 112.23 0.000011 -0.06 112.17
100. A(C 4,C 3,H 47) 106.24 -0.000293 0.08 106.31
101. A(C 2,C 3,H 46) 107.86 -0.001443 0.14 107.99
102. A(H 46,C 3,H 47) 108.34 0.000646 -0.02 108.32
103. A(C 3,C 4,H 48) 113.65 0.001499 -0.06 113.59
104. A(C 3,C 4,H 49) 108.56 0.002729 -0.67 107.89
105. A(C 5,C 4,H 48) 116.66 0.010095 -0.49 116.17
106. A(C 3,C 4,C 5) 106.08 -0.008766 0.74 106.82
107. A(H 48,C 4,H 49) 108.87 0.000232 -0.14 108.74
108. A(C 5,C 4,H 49) 102.20 -0.006795 0.49 102.69
109. A(C 4,C 5,C 6) 118.74 -0.009240 0.05 118.80
110. A(C 4,C 5,C 32) 122.99 -0.001146 -0.88 122.11
111. A(C 6,C 5,C 32) 118.20 0.010339 0.57 118.76
112. A(C 7,C 6,C 35) 114.85 -0.001707 -0.69 114.16
113. A(C 5,C 6,C 35) 120.39 0.008762 -0.11 120.28
114. A(C 5,C 6,C 7) 124.26 -0.007435 0.36 124.63
115. A(C 6,C 7,H 51) 113.62 0.007739 -0.64 112.98
116. A(C 8,C 7,H 50) 110.34 0.001471 0.09 110.43
117. A(C 6,C 7,H 50) 111.42 -0.000500 0.40 111.82
118. A(C 6,C 7,C 8) 103.59 -0.008690 0.42 104.01
119. A(H 50,C 7,H 51) 107.40 -0.001886 -0.05 107.34
120. A(C 8,C 7,H 51) 110.48 0.001850 -0.23 110.25
121. A(C 7,C 8,C 9) 109.04 0.003691 -0.55 108.50
122. A(C 9,C 8,H 52) 108.39 -0.001336 0.17 108.55
123. A(C 7,C 8,H 52) 112.28 -0.002322 0.24 112.52
124. A(C 9,C 8,H 53) 111.11 -0.000561 0.10 111.21
125. A(H 52,C 8,H 53) 107.97 0.000594 0.01 107.98
126. A(C 7,C 8,H 53) 108.06 -0.000130 0.04 108.11
127. A(C 8,C 9,H 55) 110.52 0.001863 0.11 110.63
128. A(C 10,C 9,H 55) 112.80 0.001196 -0.07 112.73
129. A(C 8,C 9,C 10) 112.31 -0.001924 -0.25 112.06
130. A(C 10,C 9,H 54) 106.74 0.000719 0.15 106.89
131. A(C 8,C 9,H 54) 107.16 -0.002003 0.14 107.30
132. A(H 54,C 9,H 55) 106.92 0.000006 -0.08 106.84
133. A(C 11,C 10,C 35) 118.79 -0.003861 0.13 118.92
134. A(C 9,C 10,C 35) 117.51 -0.005563 0.14 117.64
135. A(C 9,C 10,C 11) 123.65 0.009327 -0.40 123.24
136. A(C 10,C 11,C 37) 119.47 -0.001707 -0.08 119.39
137. A(C 12,C 11,C 37) 121.33 0.000773 0.11 121.44
138. A(C 10,C 11,C 12) 116.44 -0.000454 0.05 116.49
139. A(H 56,C 12,H 57) 106.84 0.000410 -0.12 106.72
140. A(C 13,C 12,H 57) 108.06 -0.000959 0.13 108.18
141. A(C 11,C 12,C 13) 116.35 -0.000230 0.15 116.49
142. A(C 11,C 12,H 57) 109.34 0.001233 -0.21 109.12
143. A(C 13,C 12,H 56) 109.40 0.000484 -0.05 109.35
144. A(C 11,C 12,H 56) 106.48 -0.000858 0.09 106.57
145. A(C 12,C 13,C 14) 115.52 -0.000018 0.03 115.55
146. A(H 58,C 13,H 59) 106.47 0.000062 -0.04 106.43
147. A(C 12,C 13,H 59) 108.60 -0.000448 0.02 108.62
148. A(C 14,C 13,H 59) 109.37 0.000561 -0.19 109.18
149. A(C 14,C 13,H 58) 106.70 -0.000266 0.13 106.83
150. A(C 12,C 13,H 58) 109.81 0.000129 0.05 109.86
151. A(C 13,C 14,C 15) 118.00 -0.000133 -0.05 117.94
152. A(C 15,C 14,C 38) 119.87 0.000226 -0.00 119.87
153. A(C 13,C 14,C 38) 122.10 -0.000076 0.07 122.17
154. A(C 14,C 15,C 16) 120.81 -0.000612 0.04 120.85
155. A(C 16,C 15,H 60) 119.89 0.000568 -0.05 119.84
156. A(C 14,C 15,H 60) 119.28 0.000038 0.01 119.29
157. A(C 15,C 16,H 61) 119.81 0.000358 -0.04 119.77
158. A(C 17,C 16,H 61) 119.54 -0.000097 0.07 119.62
159. A(C 15,C 16,C 17) 120.63 -0.000264 -0.02 120.60
160. A(C 18,C 17,C 39) 121.72 0.001045 -0.20 121.52
161. A(C 16,C 17,C 39) 119.57 0.000240 0.00 119.57
162. A(C 16,C 17,C 18) 118.68 -0.001283 0.19 118.87
163. A(C 19,C 18,H 62) 110.00 0.000263 -0.05 109.95
164. A(C 19,C 18,H 63) 109.07 -0.000090 0.05 109.12
165. A(H 62,C 18,H 63) 106.87 -0.000062 0.07 106.95
166. A(C 17,C 18,H 63) 108.38 -0.000190 0.11 108.49
167. A(C 17,C 18,H 62) 108.52 0.000236 0.05 108.57
168. A(C 17,C 18,C 19) 113.77 -0.000159 -0.22 113.55
169. A(C 20,C 19,H 65) 108.91 0.000218 0.06 108.96
170. A(C 20,C 19,H 64) 107.63 -0.000290 0.06 107.69
171. A(C 18,C 19,C 20) 114.33 0.000265 -0.17 114.16
172. A(C 18,C 19,H 64) 109.12 -0.000186 -0.01 109.11
173. A(H 64,C 19,H 65) 106.93 0.000052 0.08 107.01
174. A(C 18,C 19,H 65) 109.66 -0.000074 0.01 109.66
175. A(C 19,C 20,C 21) 118.79 -0.001431 0.23 119.01
176. A(C 21,C 20,C 40) 119.60 0.000352 -0.02 119.58
177. A(C 19,C 20,C 40) 121.53 0.001075 -0.20 121.33
178. A(C 20,C 21,C 22) 122.07 -0.000171 -0.01 122.05
179. A(C 22,C 21,H 66) 117.99 0.000318 -0.05 117.94
180. A(C 20,C 21,H 66) 119.95 -0.000149 0.05 120.00
181. A(C 21,C 22,C 23) 120.74 -0.000844 0.09 120.83
182. A(C 23,C 22,C 42) 120.20 0.000771 -0.08 120.12
183. A(C 21,C 22,C 42) 119.01 0.000054 -0.01 119.00
184. A(C 22,C 23,C 24) 120.84 -0.000414 0.05 120.89
185. A(C 24,C 23,H 67) 119.60 0.000341 0.01 119.61
186. A(C 22,C 23,H 67) 119.51 0.000041 0.06 119.57
187. A(C 23,C 24,C 29) 119.11 -0.001018 -0.09 119.01
188. A(C 23,C 24,C 25) 121.50 0.001256 0.15 121.65
189. A(C 25,C 24,C 29) 119.31 -0.000289 -0.03 119.27
190. A(C 24,C 25,C 26) 120.66 -0.000289 0.03 120.69
191. A(C 26,C 25,H 68) 120.89 0.000089 -0.00 120.89
192. A(C 24,C 25,H 68) 118.43 0.000178 -0.03 118.40
193. A(C 25,C 26,C 27) 120.48 -0.000309 0.00 120.48
194. A(C 27,C 26,H 69) 118.85 0.000271 -0.08 118.77
195. A(C 25,C 26,H 69) 120.67 0.000040 0.08 120.75
196. A(C 26,C 27,C 28) 119.56 -0.000211 -0.00 119.56
197. A(C 0,C 27,C 28) 119.64 -0.001672 0.11 119.75
198. A(C 0,C 27,C 26) 120.75 0.001906 -0.14 120.61
199. A(C 29,C 28,C 33) 119.68 -0.003623 -0.38 119.31
200. A(C 27,C 28,C 33) 119.28 0.002405 0.32 119.60
201. A(C 27,C 28,C 29) 121.03 0.001182 0.07 121.11
202. A(C 28,C 29,C 30) 121.02 -0.001058 -0.03 120.99
203. A(C 24,C 29,C 30) 120.39 0.001260 0.05 120.44
204. A(C 24,C 29,C 28) 118.22 -0.000419 0.00 118.22
205. A(C 31,C 30,C 42) 119.95 -0.001598 0.07 120.02
206. A(C 29,C 30,C 42) 119.03 0.000550 0.05 119.08
207. A(C 29,C 30,C 31) 120.25 0.000963 -0.12 120.13
208. A(C 32,C 31,C 34) 121.66 0.003184 0.08 121.74
209. A(C 30,C 31,C 34) 117.68 -0.000379 -0.12 117.56
210. A(C 30,C 31,C 32) 120.15 -0.002924 0.07 120.22
211. A(C 31,C 32,C 33) 121.26 0.004853 -0.42 120.84
212. A(C 5,C 32,C 33) 123.33 0.008898 0.64 123.97
213. A(C 5,C 32,C 31) 112.48 -0.015343 0.24 112.71
214. A(C 28,C 33,C 32) 114.06 0.001884 0.24 114.29
215. A(C 2,C 33,C 32) 106.75 -0.005095 -0.05 106.70
216. A(C 2,C 33,C 28) 107.32 -0.000689 0.13 107.46
217. A(C 32,C 33,H 70) 108.05 -0.000908 -0.18 107.87
218. A(C 28,C 33,H 70) 107.12 0.000741 -0.12 107.00
219. A(C 2,C 33,H 70) 113.72 0.004323 0.00 113.72
220. A(C 35,C 34,C 36) 117.68 -0.003139 0.11 117.79
221. A(C 31,C 34,C 36) 121.24 -0.001405 0.02 121.26
222. A(C 31,C 34,C 35) 121.09 0.004554 -0.14 120.94
223. A(C 10,C 35,C 34) 122.14 0.007651 -0.23 121.92
224. A(C 6,C 35,C 34) 112.90 -0.016706 0.57 113.47
225. A(C 6,C 35,C 10) 123.88 0.008602 -0.09 123.79
226. A(C 37,C 36,C 41) 120.23 0.000242 -0.07 120.16
227. A(C 34,C 36,C 41) 119.84 0.000046 0.09 119.93
228. A(C 34,C 36,C 37) 119.79 -0.000441 -0.00 119.79
229. A(C 36,C 37,C 38) 119.39 -0.000495 0.16 119.55
230. A(C 11,C 37,C 38) 120.58 0.000059 -0.11 120.48
231. A(C 11,C 37,C 36) 120.02 0.000428 -0.04 119.98
232. A(C 37,C 38,C 39) 119.84 -0.000259 -0.06 119.78
233. A(C 14,C 38,C 39) 119.12 0.000635 -0.02 119.10
234. A(C 14,C 38,C 37) 121.02 -0.000388 0.10 121.11
235. A(C 38,C 39,C 40) 119.81 0.000345 -0.06 119.75
236. A(C 17,C 39,C 40) 120.35 -0.000132 0.07 120.42
237. A(C 17,C 39,C 38) 119.79 -0.000227 0.01 119.80
238. A(C 39,C 40,C 41) 120.05 0.001030 0.04 120.10
239. A(C 20,C 40,C 41) 119.92 0.000686 0.01 119.92
240. A(C 20,C 40,C 39) 119.94 -0.001724 -0.04 119.90
241. A(C 40,C 41,C 42) 120.71 -0.000628 0.01 120.72
242. A(C 36,C 41,C 42) 118.81 0.001420 -0.01 118.80
243. A(C 36,C 41,C 40) 120.40 -0.000844 0.00 120.40
244. A(C 30,C 42,C 41) 121.89 0.001691 -0.01 121.88
245. A(C 22,C 42,C 41) 118.30 -0.000393 -0.02 118.28
246. A(C 22,C 42,C 30) 119.76 -0.001315 0.03 119.79
247. D(C 2,C 1,C 0,C 27) -3.73 0.000116 -0.54 -4.27
248. D(H 44,C 1,C 0,C 27) 175.69 0.000882 -0.21 175.48
249. D(H 44,C 1,C 0,H 43) -5.01 -0.000677 0.21 -4.80
250. D(C 2,C 1,C 0,H 43) 175.57 -0.001444 -0.13 175.44
251. D(C 3,C 2,C 1,H 44) -9.63 0.003367 -0.82 -10.45
252. D(C 33,C 2,C 1,C 0) 40.07 0.002072 -0.10 39.96
253. D(C 33,C 2,C 1,H 44) -139.38 0.001334 -0.43 -139.80
254. D(H 45,C 2,C 1,H 44) 110.23 0.001669 -0.73 109.50
255. D(H 45,C 2,C 1,C 0) -70.33 0.002407 -0.41 -70.73
256. D(C 3,C 2,C 1,C 0) 169.81 0.004105 -0.50 169.31
257. D(H 46,C 3,C 2,C 33) 163.70 -0.003672 -0.20 163.50
258. D(C 4,C 3,C 2,C 33) -72.58 -0.004880 -0.34 -72.92
259. D(C 4,C 3,C 2,C 1) 158.41 -0.005179 -0.35 158.05
260. D(H 47,C 3,C 2,C 33) 44.43 -0.003539 -0.22 44.21
261. D(H 46,C 3,C 2,C 1) 34.68 -0.003970 -0.22 34.46
262. D(H 47,C 3,C 2,H 45) 154.45 -0.004736 -0.20 154.25
263. D(C 4,C 3,C 2,H 45) 37.44 -0.006077 -0.32 37.12
264. D(H 47,C 3,C 2,C 1) -84.58 -0.003838 -0.23 -84.82
265. D(H 46,C 3,C 2,H 45) -86.28 -0.004868 -0.19 -86.47
266. D(H 48,C 4,C 3,C 2) -74.46 -0.003381 -0.49 -74.95
267. D(C 5,C 4,C 3,C 2) 55.04 0.003944 -0.57 54.47
268. D(H 48,C 4,C 3,H 47) 164.74 -0.004679 -0.50 164.24
269. D(H 49,C 4,C 3,C 2) 164.23 -0.006621 0.12 164.35
270. D(H 49,C 4,C 3,H 46) -75.74 -0.007585 0.22 -75.52
271. D(H 49,C 4,C 3,H 47) 43.43 -0.007919 0.10 43.54
272. D(C 5,C 4,C 3,H 46) 175.07 0.002980 -0.47 174.60
273. D(C 5,C 4,C 3,H 47) -65.76 0.002646 -0.58 -66.35
274. D(H 48,C 4,C 3,H 46) 45.57 -0.004345 -0.39 45.18
275. D(C 6,C 5,C 4,H 48) -84.85 -0.000775 -0.09 -84.93
276. D(C 6,C 5,C 4,H 49) 33.77 0.000074 -0.22 33.55
277. D(C 6,C 5,C 4,C 3) 147.42 -0.002877 -0.32 147.10
278. D(C 32,C 5,C 4,H 48) 98.33 -0.000087 2.44 100.77
279. D(C 32,C 5,C 4,H 49) -143.06 0.000763 2.31 -140.75
280. D(C 32,C 5,C 4,C 3) -29.40 -0.002188 2.21 -27.19
281. D(C 35,C 6,C 5,C 4) 137.68 -0.015099 4.45 142.13
282. D(C 35,C 6,C 5,C 32) -45.34 -0.016087 2.00 -43.34
283. D(C 7,C 6,C 5,C 4) -33.80 -0.011786 5.24 -28.56
284. D(C 7,C 6,C 5,C 32) 143.18 -0.012773 2.79 145.97
285. D(H 51,C 7,C 6,C 35) 69.98 -0.000398 -0.32 69.66
286. D(H 50,C 7,C 6,C 5) 3.36 0.000080 -1.29 2.07
287. D(C 8,C 7,C 6,C 35) -49.93 -0.001156 0.04 -49.89
288. D(C 8,C 7,C 6,C 5) 121.98 -0.003459 -0.70 121.28
289. D(H 51,C 7,C 6,C 5) -118.12 -0.002701 -1.06 -119.18
290. D(H 50,C 7,C 6,C 35) -168.55 0.002384 -0.55 -169.10
291. D(H 53,C 8,C 7,H 51) -172.96 -0.003188 1.79 -171.17
292. D(H 53,C 8,C 7,H 50) 68.43 -0.002935 1.95 70.38
293. D(H 52,C 8,C 7,H 51) 68.07 -0.002445 1.61 69.68
294. D(H 52,C 8,C 7,C 6) -169.90 0.002558 0.98 -168.93
295. D(H 52,C 8,C 7,H 50) -50.54 -0.002193 1.77 -48.77
296. D(C 9,C 8,C 7,H 51) -52.07 -0.001779 1.62 -50.45
297. D(H 53,C 8,C 7,C 6) -50.93 0.001815 1.16 -49.78
298. D(C 9,C 8,C 7,H 50) -170.68 -0.001526 1.78 -168.90
299. D(C 9,C 8,C 7,C 6) 69.96 0.003224 0.98 70.94
300. D(H 55,C 9,C 8,H 53) -55.65 -0.001875 -1.08 -56.73
301. D(H 55,C 9,C 8,C 7) -174.66 -0.003709 -0.85 -175.51
302. D(H 55,C 9,C 8,H 52) 62.83 -0.002306 -0.90 61.92
303. D(H 54,C 9,C 8,H 52) -53.33 -0.002158 -0.93 -54.26
304. D(H 54,C 9,C 8,H 53) -171.81 -0.001726 -1.11 -172.92
305. D(C 10,C 9,C 8,H 53) 71.28 -0.000297 -1.25 70.03
306. D(H 54,C 9,C 8,C 7) 69.18 -0.003561 -0.88 68.30
307. D(C 10,C 9,C 8,H 52) -170.24 -0.000728 -1.08 -171.31
308. D(C 10,C 9,C 8,C 7) -47.73 -0.002131 -1.02 -48.75
309. D(C 11,C 10,C 9,C 8) -173.91 -0.002156 0.84 -173.07
310. D(C 11,C 10,C 9,H 54) 68.93 0.000885 0.69 69.61
311. D(C 35,C 10,C 9,H 55) 129.10 -0.002801 0.72 129.82
312. D(C 35,C 10,C 9,C 8) 3.39 -0.004722 0.82 4.21
313. D(C 11,C 10,C 9,H 55) -48.21 -0.000235 0.75 -47.46
314. D(C 35,C 10,C 9,H 54) -113.77 -0.001682 0.66 -113.11
315. D(C 37,C 11,C 10,C 35) -14.45 -0.002300 -0.11 -14.55
316. D(C 37,C 11,C 10,C 9) 162.82 -0.004934 -0.19 162.63
317. D(C 12,C 11,C 10,C 35) -175.90 0.002059 -0.98 -176.88
318. D(C 12,C 11,C 10,C 9) 1.37 -0.000575 -1.06 0.30
319. D(H 57,C 12,C 11,C 37) 138.74 0.000521 -0.90 137.84
320. D(H 57,C 12,C 11,C 10) -60.17 -0.004423 0.00 -60.17
321. D(H 56,C 12,C 11,C 37) -106.17 0.001154 -1.10 -107.27
322. D(H 56,C 12,C 11,C 10) 54.91 -0.003790 -0.19 54.72
323. D(C 13,C 12,C 11,C 37) 16.03 0.000968 -1.00 15.03
324. D(C 13,C 12,C 11,C 10) 177.12 -0.003976 -0.10 177.02
325. D(H 59,C 13,C 12,H 56) -23.30 -0.000760 1.53 -21.77
326. D(H 58,C 13,C 12,H 57) -23.39 -0.000434 1.45 -21.94
327. D(H 58,C 13,C 12,H 56) -139.35 -0.000652 1.54 -137.81
328. D(H 58,C 13,C 12,C 11) 99.99 0.000262 1.37 101.36
329. D(H 59,C 13,C 12,C 11) -143.96 0.000154 1.36 -142.60
330. D(C 14,C 13,C 12,H 57) -144.08 -0.000171 1.22 -142.85
331. D(C 14,C 13,C 12,H 56) 99.96 -0.000389 1.32 101.28
332. D(H 59,C 13,C 12,H 57) 92.66 -0.000542 1.44 94.10
333. D(C 14,C 13,C 12,C 11) -20.70 0.000525 1.14 -19.56
334. D(C 38,C 14,C 13,H 58) -107.75 -0.001545 -1.02 -108.77
335. D(C 38,C 14,C 13,H 59) 137.47 -0.001754 -0.95 136.52
336. D(C 15,C 14,C 13,H 58) 70.16 -0.001001 -0.68 69.48
337. D(C 15,C 14,C 13,H 59) -44.62 -0.001210 -0.61 -45.23
338. D(C 38,C 14,C 13,C 12) 14.61 -0.001593 -0.84 13.77
339. D(C 15,C 14,C 13,C 12) -167.47 -0.001049 -0.50 -167.98
340. D(H 60,C 15,C 14,C 38) 179.18 0.000102 -0.06 179.12
341. D(H 60,C 15,C 14,C 13) 1.22 -0.000424 -0.38 0.83
342. D(C 16,C 15,C 14,C 38) -2.37 -0.000165 -0.15 -2.52
343. D(C 16,C 15,C 14,C 13) 179.67 -0.000691 -0.48 179.19
344. D(H 61,C 16,C 15,C 14) -178.28 -0.000107 0.13 -178.15
345. D(C 17,C 16,C 15,H 60) -178.43 -0.000244 -0.17 -178.60
346. D(C 17,C 16,C 15,C 14) 3.12 0.000033 -0.07 3.05
347. D(H 61,C 16,C 15,H 60) 0.17 -0.000384 0.03 0.20
348. D(C 39,C 17,C 16,H 61) -178.46 0.000167 0.03 -178.42
349. D(C 39,C 17,C 16,C 15) 0.15 0.000034 0.23 0.38
350. D(C 18,C 17,C 16,H 61) 3.48 0.000069 0.16 3.64
351. D(C 18,C 17,C 16,C 15) -177.91 -0.000064 0.36 -177.55
352. D(H 63,C 18,C 17,C 39) 149.18 -0.000634 1.12 150.30
353. D(H 62,C 18,C 17,C 39) -95.11 -0.000683 1.28 -93.82
354. D(H 62,C 18,C 17,C 16) 82.91 -0.000600 1.16 84.07
355. D(H 63,C 18,C 17,C 16) -32.81 -0.000551 1.00 -31.81
356. D(C 19,C 18,C 17,C 39) 27.69 -0.000277 1.11 28.79
357. D(C 19,C 18,C 17,C 16) -154.30 -0.000195 0.99 -153.31
358. D(H 65,C 19,C 18,H 63) 82.95 0.000814 -1.84 81.11
359. D(H 65,C 19,C 18,C 17) -155.94 0.000399 -1.80 -157.75
360. D(H 64,C 19,C 18,H 63) -33.87 0.000899 -1.94 -35.80
361. D(H 64,C 19,C 18,H 62) -150.78 0.000877 -2.02 -152.80
362. D(H 64,C 19,C 18,C 17) 87.24 0.000485 -1.90 85.35
363. D(C 20,C 19,C 18,H 63) -154.43 0.001231 -1.89 -156.32
364. D(H 65,C 19,C 18,H 62) -33.96 0.000791 -1.93 -35.89
365. D(C 20,C 19,C 18,H 62) 88.66 0.001208 -1.98 86.68
366. D(C 20,C 19,C 18,C 17) -33.32 0.000816 -1.85 -35.17
367. D(C 40,C 20,C 19,H 65) 146.08 -0.000092 1.52 147.60
368. D(C 40,C 20,C 19,H 64) -98.33 -0.000073 1.67 -96.66
369. D(C 40,C 20,C 19,C 18) 23.05 -0.000348 1.59 24.64
370. D(C 21,C 20,C 19,H 65) -37.15 -0.000185 1.51 -35.64
371. D(C 21,C 20,C 19,H 64) 78.43 -0.000166 1.67 80.10
372. D(C 21,C 20,C 19,C 18) -160.18 -0.000441 1.58 -158.60
373. D(C 22,C 21,C 20,C 19) -178.82 -0.000672 0.42 -178.40
374. D(H 66,C 21,C 20,C 40) 178.44 -0.000535 0.29 178.74
375. D(H 66,C 21,C 20,C 19) 1.62 -0.000469 0.31 1.92
376. D(C 22,C 21,C 20,C 40) -1.99 -0.000738 0.41 -1.58
377. D(C 42,C 22,C 21,H 66) -174.34 0.000601 0.19 -174.15
378. D(C 42,C 22,C 21,C 20) 6.09 0.000802 0.07 6.17
379. D(C 23,C 22,C 21,H 66) 8.20 0.001082 0.13 8.33
380. D(C 23,C 22,C 21,C 20) -171.37 0.001283 0.01 -171.35
381. D(H 67,C 23,C 22,C 42) 179.46 0.000025 0.98 180.44
382. D(H 67,C 23,C 22,C 21) -3.11 -0.000481 1.05 -2.07
383. D(C 24,C 23,C 22,C 42) -3.07 -0.000810 0.41 -2.65
384. D(C 24,C 23,C 22,C 21) 174.36 -0.001316 0.48 174.84
385. D(C 29,C 24,C 23,H 67) -174.70 0.000361 -0.54 -175.24
386. D(C 29,C 24,C 23,C 22) 7.82 0.001204 -0.00 7.82
387. D(C 25,C 24,C 23,H 67) 8.58 0.001390 -0.82 7.76
388. D(C 25,C 24,C 23,C 22) -168.89 0.002234 -0.28 -169.18
389. D(H 68,C 25,C 24,C 29) 175.85 -0.000729 0.41 176.26
390. D(H 68,C 25,C 24,C 23) -7.43 -0.001783 0.69 -6.75
391. D(C 26,C 25,C 24,C 29) -5.68 -0.001638 0.69 -4.99
392. D(C 26,C 25,C 24,C 23) 171.03 -0.002692 0.97 172.00
393. D(H 69,C 26,C 25,H 68) 4.21 0.000814 -0.07 4.13
394. D(H 69,C 26,C 25,C 24) -174.22 0.001745 -0.36 -174.58
395. D(C 27,C 26,C 25,H 68) -175.39 0.000396 0.08 -175.31
396. D(C 27,C 26,C 25,C 24) 6.18 0.001326 -0.20 5.98
397. D(C 28,C 27,C 26,H 69) -179.09 0.000029 -0.31 -179.40
398. D(C 28,C 27,C 26,C 25) 0.52 0.000439 -0.46 0.06
399. D(C 0,C 27,C 26,H 69) -1.55 0.000612 -0.86 -2.40
400. D(C 0,C 27,C 26,C 25) 178.06 0.001022 -1.01 177.05
401. D(C 28,C 27,C 0,H 43) 165.13 0.000371 0.06 165.19
402. D(C 28,C 27,C 0,C 1) -15.54 -0.001125 0.46 -15.08
403. D(C 26,C 27,C 0,H 43) -12.41 -0.000249 0.61 -11.80
404. D(C 26,C 27,C 0,C 1) 166.92 -0.001745 1.01 167.92
405. D(C 33,C 28,C 27,C 26) 173.28 0.000382 -0.19 173.09
406. D(C 33,C 28,C 27,C 0) -4.29 -0.000284 0.37 -3.92
407. D(C 29,C 28,C 27,C 26) -7.77 -0.001962 0.62 -7.15
408. D(C 29,C 28,C 27,C 0) 174.66 -0.002628 1.18 175.84
409. D(C 30,C 29,C 28,C 33) 13.99 0.001261 0.33 14.32
410. D(C 30,C 29,C 28,C 27) -164.96 0.003551 -0.49 -165.45
411. D(C 24,C 29,C 28,C 33) -172.97 -0.000684 0.71 -172.26
412. D(C 24,C 29,C 28,C 27) 8.09 0.001607 -0.11 7.97
413. D(C 30,C 29,C 24,C 25) 171.69 -0.001780 -0.13 171.56
414. D(C 30,C 29,C 24,C 23) -5.10 -0.000826 -0.45 -5.54
415. D(C 28,C 29,C 24,C 25) -1.39 0.000319 -0.50 -1.89
416. D(C 28,C 29,C 24,C 23) -178.18 0.001273 -0.81 -179.00
417. D(C 42,C 30,C 29,C 28) 170.52 -0.002266 0.85 171.37
418. D(C 42,C 30,C 29,C 24) -2.37 -0.000159 0.47 -1.90
419. D(C 31,C 30,C 29,C 28) 0.58 -0.001547 0.80 1.38
420. D(C 31,C 30,C 29,C 24) -172.31 0.000560 0.42 -171.90
421. D(C 34,C 31,C 30,C 42) -3.38 -0.001105 -0.01 -3.40
422. D(C 34,C 31,C 30,C 29) 166.47 -0.001612 0.05 166.52
423. D(C 32,C 31,C 30,C 42) -175.37 -0.000432 -0.71 -176.08
424. D(C 32,C 31,C 30,C 29) -5.52 -0.000938 -0.65 -6.17
425. D(C 33,C 32,C 31,C 34) -176.09 0.003514 -1.32 -177.41
426. D(C 33,C 32,C 31,C 30) -4.42 0.002496 -0.64 -5.06
427. D(C 5,C 32,C 31,C 34) -14.87 0.000053 0.31 -14.56
428. D(C 5,C 32,C 31,C 30) 156.79 -0.000965 1.00 157.79
429. D(C 33,C 32,C 5,C 6) -162.53 0.001974 0.30 -162.22
430. D(C 33,C 32,C 5,C 4) 14.31 0.000704 -2.20 12.11
431. D(C 31,C 32,C 5,C 6) 36.71 0.006539 -1.10 35.62
432. D(C 31,C 32,C 5,C 4) -146.45 0.005268 -3.60 -150.05
433. D(H 70,C 33,C 32,C 5) 99.58 0.005802 0.24 99.82
434. D(C 28,C 33,C 32,C 31) 17.69 -0.001252 1.78 19.47
435. D(C 28,C 33,C 32,C 5) -141.44 0.007275 0.09 -141.35
436. D(C 2,C 33,C 32,C 5) -23.09 0.004107 0.37 -22.72
437. D(H 70,C 33,C 28,C 29) 97.18 0.000799 -1.82 95.36
438. D(H 70,C 33,C 28,C 27) -83.85 -0.001463 -1.01 -84.87
439. D(C 32,C 33,C 28,C 29) -22.32 0.000283 -1.65 -23.96
440. D(C 32,C 33,C 28,C 27) 156.65 -0.001979 -0.83 155.81
441. D(C 2,C 33,C 28,C 29) -140.35 0.005972 -1.82 -142.16
442. D(C 2,C 33,C 28,C 27) 38.62 0.003710 -1.01 37.61
443. D(H 70,C 33,C 2,H 45) 178.89 0.000709 0.86 179.75
444. D(H 70,C 33,C 2,C 3) -67.64 -0.002821 0.85 -66.79
445. D(H 70,C 33,C 2,C 1) 63.69 0.000087 0.82 64.51
446. D(C 32,C 33,C 2,H 45) -62.06 -0.001285 0.59 -61.48
447. D(C 32,C 33,C 2,C 3) 51.41 -0.004815 0.57 51.98
448. D(C 2,C 33,C 32,C 31) 136.05 -0.004420 2.06 138.11
449. D(C 32,C 33,C 2,C 1) -177.26 -0.001907 0.54 -176.72
450. D(C 28,C 33,C 2,H 45) 60.61 -0.002304 0.93 61.54
451. D(C 28,C 33,C 2,C 3) 174.08 -0.005834 0.92 174.99
452. D(H 70,C 33,C 32,C 31) -101.28 -0.002725 1.93 -99.35
453. D(C 28,C 33,C 2,C 1) -54.59 -0.002927 0.88 -53.70
454. D(C 36,C 34,C 31,C 32) -179.81 0.000547 0.43 -179.38
455. D(C 36,C 34,C 31,C 30) 8.33 0.001756 -0.28 8.06
456. D(C 35,C 34,C 31,C 32) -0.31 0.001884 0.46 0.15
457. D(C 35,C 34,C 31,C 30) -172.17 0.003092 -0.24 -172.41
458. D(C 10,C 35,C 34,C 31) -173.00 0.001347 -1.06 -174.06
459. D(C 6,C 35,C 34,C 36) 175.06 0.001064 0.00 175.07
460. D(C 6,C 35,C 34,C 31) -4.45 -0.000233 -0.01 -4.46
461. D(C 34,C 35,C 10,C 11) 2.96 -0.001214 1.13 4.09
462. D(C 34,C 35,C 10,C 9) -174.48 0.000851 1.23 -173.25
463. D(C 6,C 35,C 10,C 11) -164.32 0.003446 -0.15 -164.47
464. D(C 6,C 35,C 10,C 9) 18.24 0.005510 -0.05 18.19
465. D(C 34,C 35,C 6,C 7) -161.01 0.001640 -1.61 -162.62
466. D(C 34,C 35,C 6,C 5) 26.75 0.005235 -1.11 25.64
467. D(C 10,C 35,C 6,C 7) 7.31 -0.000173 -0.56 6.75
468. D(C 10,C 35,C 34,C 36) 6.52 0.002644 -1.04 5.47
469. D(C 10,C 35,C 6,C 5) -164.93 0.003422 -0.06 -165.00
470. D(C 41,C 36,C 34,C 35) 171.14 -0.002819 0.47 171.60
471. D(C 41,C 36,C 34,C 31) -9.35 -0.001489 0.49 -8.85
472. D(C 37,C 36,C 34,C 35) -4.44 -0.000572 0.01 -4.43
473. D(C 37,C 36,C 34,C 31) 175.08 0.000757 0.04 175.12
474. D(C 38,C 37,C 36,C 34) 173.73 -0.002015 0.47 174.20
475. D(C 11,C 37,C 36,C 41) 177.59 -0.000635 0.51 178.10
476. D(C 11,C 37,C 36,C 34) -6.85 -0.002900 0.97 -5.89
477. D(C 38,C 37,C 11,C 12) -3.50 -0.001360 0.49 -3.00
478. D(C 38,C 37,C 11,C 10) -164.02 0.003481 -0.43 -164.45
479. D(C 36,C 37,C 11,C 12) 177.09 -0.000461 -0.00 177.09
480. D(C 38,C 37,C 36,C 41) -1.83 0.000249 0.02 -1.81
481. D(C 36,C 37,C 11,C 10) 16.57 0.004380 -0.92 15.64
482. D(C 39,C 38,C 37,C 36) -2.96 -0.000129 0.15 -2.82
483. D(C 39,C 38,C 37,C 11) 177.62 0.000759 -0.34 177.28
484. D(C 14,C 38,C 37,C 36) 175.47 -0.000675 0.37 175.84
485. D(C 14,C 38,C 37,C 11) -3.95 0.000212 -0.12 -4.06
486. D(C 39,C 38,C 14,C 15) -1.57 0.000146 0.21 -1.36
487. D(C 39,C 38,C 14,C 13) 176.31 0.000693 0.55 176.86
488. D(C 37,C 38,C 14,C 15) 179.99 0.000702 -0.02 179.97
489. D(C 37,C 38,C 14,C 13) -2.13 0.001249 0.32 -1.82
490. D(C 40,C 39,C 38,C 14) -172.85 0.000337 -0.33 -173.18
491. D(C 17,C 39,C 38,C 37) -176.77 -0.000608 0.18 -176.59
492. D(C 17,C 39,C 38,C 14) 4.77 -0.000056 -0.04 4.72
493. D(C 40,C 39,C 17,C 18) -8.47 -0.000367 -0.01 -8.48
494. D(C 40,C 39,C 17,C 16) 173.53 -0.000421 0.11 173.64
495. D(C 38,C 39,C 17,C 18) 173.93 0.000017 -0.29 173.63
496. D(C 40,C 39,C 38,C 37) 5.61 -0.000215 -0.10 5.51
497. D(C 38,C 39,C 17,C 16) -4.07 -0.000037 -0.18 -4.25
498. D(C 41,C 40,C 20,C 21) -3.77 -0.000232 -0.44 -4.21
499. D(C 41,C 40,C 20,C 19) 172.97 -0.000382 -0.44 172.53
500. D(C 39,C 40,C 20,C 21) 179.63 -0.000113 -0.50 179.13
501. D(C 39,C 40,C 20,C 19) -3.63 -0.000263 -0.50 -4.13
502. D(C 41,C 40,C 39,C 38) -3.48 0.000372 -0.11 -3.60
503. D(C 41,C 40,C 39,C 17) 178.91 0.000770 -0.40 178.51
504. D(C 20,C 40,C 39,C 38) 173.11 0.000241 -0.04 173.07
505. D(C 20,C 40,C 39,C 17) -4.49 0.000639 -0.33 -4.83
506. D(C 42,C 41,C 40,C 39) -178.07 0.000762 0.05 -178.01
507. D(C 42,C 41,C 40,C 20) 5.34 0.000976 -0.01 5.33
508. D(C 36,C 41,C 40,C 39) -1.33 -0.000282 0.27 -1.06
509. D(C 36,C 41,C 40,C 20) -177.93 -0.000069 0.21 -177.72
510. D(C 42,C 41,C 36,C 37) -179.20 -0.001181 -0.02 -179.22
511. D(C 42,C 41,C 36,C 34) 5.24 0.001106 -0.47 4.76
512. D(C 40,C 41,C 36,C 37) 4.00 -0.000092 -0.23 3.77
513. D(C 40,C 41,C 36,C 34) -171.56 0.002196 -0.69 -172.25
514. D(C 30,C 42,C 41,C 36) -0.38 -0.000270 0.21 -0.17
515. D(C 22,C 42,C 41,C 40) -1.21 -0.000860 0.47 -0.73
516. D(C 22,C 42,C 41,C 36) -177.99 0.000240 0.25 -177.74
517. D(C 41,C 42,C 30,C 31) -0.46 0.000602 0.03 -0.42
518. D(C 41,C 42,C 30,C 29) -170.43 0.001057 -0.00 -170.43
519. D(C 22,C 42,C 30,C 31) 177.12 0.000108 -0.02 177.10
520. D(C 22,C 42,C 30,C 29) 7.15 0.000563 -0.05 7.10
521. D(C 41,C 42,C 22,C 23) 173.09 -0.000524 -0.43 172.67
522. D(C 41,C 42,C 22,C 21) -4.38 -0.000004 -0.51 -4.89
523. D(C 30,C 42,C 22,C 23) -4.57 -0.000100 -0.38 -4.95
524. D(C 30,C 42,C 41,C 40) 176.40 -0.001370 0.42 176.83
525. D(C 30,C 42,C 22,C 21) 177.96 0.000421 -0.47 177.49
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 44 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.890338 -2.280082 4.570563
C 5.810379 -1.799667 3.328295
C 7.045505 -1.249581 2.683274
C 6.937827 -0.957208 1.194571
C 8.013573 0.063608 0.822894
C 9.354805 -0.511416 1.296399
C 10.479539 -0.235982 0.578996
C 10.510523 0.041349 -0.913714
C 11.126312 1.440872 -1.017176
C 12.608815 1.345763 -0.654710
C 12.830806 0.584162 0.623226
C 14.062183 0.479930 1.237307
C 15.209699 1.182505 0.565098
C 16.557333 1.126056 1.282380
C 16.498807 0.794414 2.743113
C 17.642201 0.975711 3.493116
C 17.651257 0.703931 4.853307
C 16.533322 0.186709 5.473226
C 16.566734 -0.040888 6.956284
C 15.625202 -1.145286 7.423303
C 14.341939 -1.225939 6.647270
C 13.266066 -1.837401 7.212080
C 12.032738 -1.979114 6.523857
C 10.902167 -2.444044 7.179344
C 9.665823 -2.483203 6.533938
C 8.465093 -2.737173 7.241959
C 7.255560 -2.612330 6.627515
C 7.179425 -2.350304 5.241935
C 8.342706 -2.221470 4.507883
C 9.604974 -2.198412 5.139802
C 10.760803 -1.767007 4.444630
C 10.656733 -1.311256 3.071528
C 9.446157 -1.415343 2.387047
C 8.266300 -2.098394 3.010618
C 11.790145 -0.609792 2.510893
C 11.709175 0.002397 1.241467
C 13.016444 -0.522226 3.208464
C 14.133544 0.079540 2.590424
C 15.340888 0.278934 3.347005
C 15.378406 -0.073900 4.716047
C 14.252664 -0.737179 5.312234
C 13.098099 -0.965000 4.563637
C 11.955612 -1.585497 5.155229
H 5.019551 -2.621949 5.110789
H 4.887409 -1.796250 2.768426
H 7.305824 -0.294754 3.178374
H 5.920447 -0.615761 0.990128
H 7.131568 -1.843557 0.585153
H 7.784758 1.073417 1.147581
H 8.120465 0.060430 -0.260814
H 9.512776 0.031313 -1.348779
H 11.113929 -0.678250 -1.468114
H 11.039757 1.863715 -2.022311
H 10.592716 2.098085 -0.328217
H 13.106801 0.778383 -1.455458
H 13.064423 2.336882 -0.639664
H 14.907331 2.228131 0.442751
H 15.340788 0.773071 -0.440730
H 17.198712 0.372080 0.811143
H 17.062533 2.086788 1.152189
H 18.532918 1.359904 3.015308
H 18.548323 0.880687 5.430070
H 16.318207 0.900174 7.459680
H 17.589698 -0.296130 7.245156
H 16.132526 -2.112973 7.330289
H 15.392408 -1.007152 8.481336
H 13.333098 -2.229286 8.217993
H 10.970397 -2.733343 8.218609
H 8.531698 -3.011739 8.284693
H 6.337605 -2.720565 7.187496
H 8.215401 -3.121651 2.605761
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.131125 -4.308731 8.637113
1 C 6.0000 0 12.011 10.980025 -3.400878 6.289567
2 C 6.0000 0 12.011 13.314074 -2.361365 5.070654
3 C 6.0000 0 12.011 13.110592 -1.808861 2.257413
4 C 6.0000 0 12.011 15.143459 0.120202 1.555044
5 C 6.0000 0 12.011 17.678019 -0.966436 2.449838
6 C 6.0000 0 12.011 19.803459 -0.445941 1.094144
7 C 6.0000 0 12.011 19.862010 0.078138 -1.726669
8 C 6.0000 0 12.011 21.025683 2.722853 -1.922185
9 C 6.0000 0 12.011 23.827207 2.543123 -1.237222
10 C 6.0000 0 12.011 24.246709 1.103906 1.177727
11 C 6.0000 0 12.011 26.573675 0.906936 2.338172
12 C 6.0000 0 12.011 28.742167 2.234612 1.067881
13 C 6.0000 0 12.011 31.288826 2.127938 2.423347
14 C 6.0000 0 12.011 31.178227 1.501225 5.183732
15 C 6.0000 0 12.011 33.338929 1.843827 6.601033
16 C 6.0000 0 12.011 33.356041 1.330237 9.171422
17 C 6.0000 0 12.011 31.243451 0.352829 10.342899
18 C 6.0000 0 12.011 31.306591 -0.077266 13.145472
19 C 6.0000 0 12.011 29.527353 -2.164277 14.028010
20 C 6.0000 0 12.011 27.102337 -2.316690 12.561520
21 C 6.0000 0 12.011 25.069231 -3.472185 13.628856
22 C 6.0000 0 12.011 22.738580 -3.739983 12.328303
23 C 6.0000 0 12.011 20.602111 -4.618573 13.566995
24 C 6.0000 0 12.011 18.265758 -4.692573 12.347353
25 C 6.0000 0 12.011 15.996707 -5.172507 13.685320
26 C 6.0000 0 12.011 13.711021 -4.936588 12.524189
27 C 6.0000 0 12.011 13.567147 -4.441430 9.905821
28 C 6.0000 0 12.011 15.765430 -4.197970 8.518664
29 C 6.0000 0 12.011 18.150770 -4.154396 9.712819
30 C 6.0000 0 12.011 20.334971 -3.339159 8.399134
31 C 6.0000 0 12.011 20.138307 -2.477915 5.804346
32 C 6.0000 0 12.011 17.850649 -2.674611 4.510865
33 C 6.0000 0 12.011 15.621042 -3.965390 5.689243
34 C 6.0000 0 12.011 22.280146 -1.152340 4.744900
35 C 6.0000 0 12.011 22.127134 0.004529 2.346033
36 C 6.0000 0 12.011 24.597514 -0.986864 6.063119
37 C 6.0000 0 12.011 26.708528 0.150308 4.895192
38 C 6.0000 0 12.011 28.990077 0.527109 6.324922
39 C 6.0000 0 12.011 29.060976 -0.139650 8.912037
40 C 6.0000 0 12.011 26.933633 -1.393066 10.038667
41 C 6.0000 0 12.011 24.751821 -1.823586 8.624024
42 C 6.0000 0 12.011 22.592832 -2.996156 9.741972
43 H 1.0000 0 1.008 9.485577 -4.954765 9.657992
44 H 1.0000 0 1.008 9.235864 -3.394421 5.231567
45 H 1.0000 0 1.008 13.806007 -0.557005 6.006255
46 H 1.0000 0 1.008 11.188023 -1.163620 1.871071
47 H 1.0000 0 1.008 13.476710 -3.483817 1.105778
48 H 1.0000 0 1.008 14.711061 2.028465 2.168613
49 H 1.0000 0 1.008 15.345455 0.114197 -0.492866
50 H 1.0000 0 1.008 17.976541 0.059174 -2.548822
51 H 1.0000 0 1.008 21.002281 -1.281707 -2.774334
52 H 1.0000 0 1.008 20.862116 3.521911 -3.821613
53 H 1.0000 0 1.008 20.017332 3.964806 -0.620241
54 H 1.0000 0 1.008 24.768264 1.470930 -2.750416
55 H 1.0000 0 1.008 24.688181 4.416066 -1.208789
56 H 1.0000 0 1.008 28.170774 4.210558 0.836678
57 H 1.0000 0 1.008 28.989888 1.460892 -0.832858
58 H 1.0000 0 1.008 32.500855 0.703129 1.532839
59 H 1.0000 0 1.008 32.243514 3.943458 2.177321
60 H 1.0000 0 1.008 35.022139 2.569847 5.698106
61 H 1.0000 0 1.008 35.051251 1.664257 10.261346
62 H 1.0000 0 1.008 30.836943 1.701083 14.096752
63 H 1.0000 0 1.008 33.239713 -0.559605 13.691361
64 H 1.0000 0 1.008 30.486056 -3.992941 13.852239
65 H 1.0000 0 1.008 29.087436 -1.903241 16.027402
66 H 1.0000 0 1.008 25.195904 -4.212739 15.529757
67 H 1.0000 0 1.008 20.731046 -5.165270 15.530919
68 H 1.0000 0 1.008 16.122572 -5.691361 15.655801
69 H 1.0000 0 1.008 11.976338 -5.141122 13.582399
70 H 1.0000 0 1.008 15.524858 -5.899066 4.924175
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:46.565
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.34529809332071
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4420681 -0.108442E+03 0.124E-01 1.40 0.0 T
2 -108.4420713 -0.322442E-05 0.739E-02 1.40 1.0 T
3 -108.4419712 0.100101E-03 0.323E-02 1.40 1.0 T
4 -108.4420782 -0.107011E-03 0.453E-03 1.40 2.6 T
5 -108.4420795 -0.125130E-05 0.142E-03 1.40 8.3 T
6 -108.4420795 -0.709546E-07 0.730E-04 1.40 16.3 T
7 -108.4420795 -0.522822E-08 0.405E-04 1.40 29.3 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6506924 -17.7062
... ... ... ...
94 2.0000 -0.3842998 -10.4573
95 2.0000 -0.3807722 -10.3613
96 2.0000 -0.3764516 -10.2438
97 2.0000 -0.3661171 -9.9626
98 2.0000 -0.3643829 -9.9154
99 2.0000 -0.3543033 -9.6411
100 2.0000 -0.3317898 -9.0285 (HOMO)
101 -0.2802702 -7.6265 (LUMO)
102 -0.2446195 -6.6564
103 -0.2410897 -6.5604
104 -0.2302877 -6.2664
105 -0.2217339 -6.0337
... ... ...
200 0.7509534 20.4345
-------------------------------------------------------------
HL-Gap 0.0515196 Eh 1.4019 eV
Fermi-level -0.3060300 Eh -8.3275 eV
SCC (total) 0 d, 0 h, 0 min, 0.141 sec
SCC setup ... 0 min, 0.001 sec ( 0.446%)
Dispersion ... 0 min, 0.002 sec ( 1.165%)
classical contributions ... 0 min, 0.000 sec ( 0.247%)
integral evaluation ... 0 min, 0.020 sec ( 14.334%)
iterations ... 0 min, 0.044 sec ( 31.062%)
molecular gradient ... 0 min, 0.073 sec ( 52.079%)
printout ... 0 min, 0.001 sec ( 0.657%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.521192961930 Eh ::
:: gradient norm 0.109914112459 Eh/a0 ::
:: HOMO-LUMO gap 1.401919954194 eV ::
::.................................................::
:: SCC energy -108.442079547099 Eh ::
:: -> isotropic ES 0.005793522159 Eh ::
:: -> anisotropic ES 0.012370346017 Eh ::
:: -> anisotropic XC 0.047502837004 Eh ::
:: -> dispersion -0.113439481407 Eh ::
:: repulsion energy 1.920986357924 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.521192961930 Eh |
| GRADIENT NORM 0.109914112459 Eh/α |
| HOMO-LUMO GAP 1.401919954194 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:46.736
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.170 sec
* cpu-time: 0 d, 0 h, 0 min, 0.170 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.141 sec
* cpu-time: 0 d, 0 h, 0 min, 0.141 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.521192961930
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.521192962 Eh
Current gradient norm .... 0.109914112 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 .... 0.017786271
Lowest eigenvalues of augmented Hessian:
-1.455502359 -0.018885595 0.000316265 0.006945051 0.009569210
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.856109517
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0572153266 RMS(Int)= 0.3873069961
Iter 1: RMS(Cart)= 0.0012316488 RMS(Int)= 0.0004115870
Iter 2: RMS(Cart)= 0.0000532565 RMS(Int)= 0.0000167416
Iter 3: RMS(Cart)= 0.0000030395 RMS(Int)= 0.0000010756
Iter 4: RMS(Cart)= 0.0000001622 RMS(Int)= 0.0000000623
Iter 5: RMS(Cart)= 0.0000000100 RMS(Int)= 0.0000000036
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0060964922 0.0000050000 NO
RMS gradient 0.0031701067 0.0001000000 NO
MAX gradient 0.0288161004 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0900749752 0.0040000000 NO
........................................................
Max(Bonds) 0.0057 Max(Angles) 0.86
Max(Dihed) 5.16 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) 1.3343 0.003891 0.0006 1.3349
2. B(C 2,C 1) 1.4981 0.002350 0.0002 1.4983
3. B(C 3,C 2) 1.5210 0.000992 -0.0007 1.5203
4. B(C 4,C 3) 1.5289 0.006079 0.0002 1.5291
5. B(C 5,C 4) 1.5342 0.002226 0.0010 1.5352
6. B(C 6,C 5) 1.3622 -0.028816 -0.0057 1.3565
7. B(C 7,C 6) 1.5186 0.002683 0.0017 1.5202
8. B(C 8,C 7) 1.5325 0.003353 0.0005 1.5330
9. B(C 9,C 8) 1.5291 0.003492 -0.0018 1.5274
10. B(C 10,C 9) 1.5041 0.000671 0.0007 1.5048
11. B(C 11,C 10) 1.3799 0.002080 -0.0033 1.3767
12. B(C 12,C 11) 1.5041 -0.000568 -0.0004 1.5037
13. B(C 13,C 12) 1.5277 -0.000154 0.0003 1.5280
14. B(C 14,C 13) 1.4991 0.000062 0.0002 1.4993
15. B(C 15,C 14) 1.3794 0.001159 -0.0006 1.3788
16. B(C 16,C 15) 1.3871 -0.001206 0.0009 1.3880
17. B(C 17,C 16) 1.3790 0.001955 -0.0007 1.3783
18. B(C 18,C 17) 1.5008 -0.000094 -0.0002 1.5006
19. B(C 19,C 18) 1.5246 -0.000207 -0.0003 1.5242
20. B(C 20,C 19) 1.5018 0.000505 -0.0002 1.5017
21. B(C 21,C 20) 1.3603 0.001200 -0.0005 1.3598
22. B(C 22,C 21) 1.4194 0.001101 0.0011 1.4205
23. B(C 23,C 22) 1.3871 0.002013 -0.0001 1.3870
24. B(C 24,C 23) 1.3952 0.001067 0.0005 1.3957
25. B(C 25,C 24) 1.4169 0.002201 0.0005 1.4174
26. B(C 26,C 25) 1.3624 0.002636 0.0001 1.3625
27. B(C 27,C 26) 1.4122 0.000599 0.0009 1.4131
28. B(C 27,C 0) 1.4551 0.000507 0.0004 1.4556
29. B(C 28,C 27) 1.3815 -0.002886 -0.0019 1.3797
30. B(C 29,C 28) 1.4118 0.002856 0.0012 1.4130
31. B(C 29,C 24) 1.4242 -0.000958 -0.0005 1.4238
32. B(C 30,C 29) 1.4161 -0.001193 -0.0014 1.4147
33. B(C 31,C 30) 1.4505 0.004211 0.0047 1.4552
34. B(C 32,C 31) 1.3946 -0.012156 -0.0018 1.3927
35. B(C 32,C 5) 1.4195 0.001803 0.0048 1.4243
36. B(C 33,C 32) 1.4992 -0.007776 -0.0021 1.4971
37. B(C 33,C 28) 1.5043 -0.002004 -0.0013 1.5029
38. B(C 33,C 2) 1.5225 -0.002283 0.0001 1.5226
39. B(C 34,C 31) 1.4460 0.015952 -0.0021 1.4439
40. B(C 35,C 34) 1.4117 -0.005749 -0.0020 1.4097
41. B(C 35,C 10) 1.4067 -0.008000 0.0015 1.4082
42. B(C 35,C 6) 1.4169 0.000298 0.0049 1.4218
43. B(C 36,C 34) 1.4135 -0.003438 0.0026 1.4161
44. B(C 37,C 36) 1.4114 0.002317 -0.0022 1.4092
45. B(C 37,C 11) 1.4129 -0.003197 0.0019 1.4148
46. B(C 38,C 37) 1.4387 0.001673 -0.0015 1.4372
47. B(C 38,C 14) 1.4040 -0.000771 0.0005 1.4045
48. B(C 39,C 38) 1.4143 -0.001337 0.0001 1.4144
49. B(C 39,C 17) 1.4054 -0.000783 0.0008 1.4061
50. B(C 40,C 39) 1.4362 0.003760 -0.0010 1.4352
51. B(C 40,C 20) 1.4245 0.000618 0.0016 1.4261
52. B(C 41,C 40) 1.3947 -0.002294 -0.0006 1.3942
53. B(C 41,C 36) 1.4280 0.002012 -0.0006 1.4274
54. B(C 42,C 41) 1.4284 0.005048 0.0006 1.4290
55. B(C 42,C 30) 1.4020 -0.000960 -0.0016 1.4004
56. B(C 42,C 22) 1.4262 0.000255 0.0002 1.4264
57. B(H 43,C 0) 1.0803 0.000188 -0.0001 1.0802
58. B(H 44,C 1) 1.0795 0.000058 0.0001 1.0796
59. B(H 45,C 2) 1.1066 0.000673 -0.0002 1.1064
60. B(H 46,C 3) 1.0924 -0.000278 0.0001 1.0926
61. B(H 47,C 3) 1.0930 0.000374 -0.0002 1.0928
62. B(H 48,C 4) 1.0851 0.000509 -0.0001 1.0850
63. B(H 49,C 4) 1.0890 -0.001054 -0.0001 1.0888
64. B(H 50,C 7) 1.0885 0.000296 -0.0004 1.0881
65. B(H 51,C 7) 1.0905 0.000636 -0.0001 1.0905
66. B(H 52,C 8) 1.0939 0.000361 -0.0000 1.0939
67. B(H 53,C 8) 1.0915 0.000036 -0.0002 1.0913
68. B(H 54,C 9) 1.1005 0.000785 0.0000 1.1005
69. B(H 55,C 9) 1.0909 -0.000045 0.0003 1.0912
70. B(H 56,C 12) 1.0953 0.000072 -0.0001 1.0952
71. B(H 57,C 12) 1.0939 0.000056 0.0003 1.0942
72. B(H 58,C 13) 1.0963 0.000141 -0.0003 1.0960
73. B(H 59,C 13) 1.0932 0.000048 0.0002 1.0934
74. B(H 60,C 15) 1.0813 0.000181 0.0001 1.0814
75. B(H 61,C 16) 1.0810 0.000099 -0.0000 1.0810
76. B(H 62,C 18) 1.0958 0.000108 0.0000 1.0958
77. B(H 63,C 18) 1.0932 0.000061 -0.0001 1.0931
78. B(H 64,C 19) 1.0966 0.000189 0.0000 1.0966
79. B(H 65,C 19) 1.0921 -0.000145 -0.0000 1.0921
80. B(H 66,C 21) 1.0816 0.000087 0.0000 1.0817
81. B(H 67,C 23) 1.0809 -0.000011 0.0001 1.0810
82. B(H 68,C 25) 1.0803 -0.000115 0.0000 1.0803
83. B(H 69,C 26) 1.0807 0.000069 -0.0001 1.0806
84. B(H 70,C 33) 1.1016 -0.000381 0.0001 1.1017
85. A(C 1,C 0,C 27) 120.00 -0.001724 -0.05 119.95
86. A(C 27,C 0,H 43) 117.91 0.000880 -0.01 117.90
87. A(C 1,C 0,H 43) 122.09 0.000838 0.06 122.14
88. A(C 0,C 1,C 2) 118.93 0.000312 0.04 118.97
89. A(C 0,C 1,H 44) 122.36 -0.000181 -0.03 122.33
90. A(C 2,C 1,H 44) 118.72 -0.000129 -0.03 118.68
91. A(C 33,C 2,H 45) 101.32 0.000046 0.25 101.56
92. A(C 3,C 2,C 33) 111.99 0.001337 -0.58 111.40
93. A(C 1,C 2,H 45) 108.55 0.001320 -0.13 108.42
94. A(C 1,C 2,C 33) 111.33 -0.002280 0.27 111.60
95. A(C 1,C 2,C 3) 115.70 0.002532 0.11 115.81
96. A(C 3,C 2,H 45) 106.78 -0.003348 0.12 106.90
97. A(C 2,C 3,C 4) 108.45 0.002596 0.13 108.58
98. A(C 4,C 3,H 46) 113.65 -0.001409 -0.27 113.38
99. A(C 2,C 3,H 47) 112.17 0.000237 -0.12 112.05
100. A(C 4,C 3,H 47) 106.33 -0.000400 0.11 106.44
101. A(C 2,C 3,H 46) 108.01 -0.001611 0.19 108.20
102. A(H 46,C 3,H 47) 108.31 0.000603 -0.03 108.28
103. A(C 3,C 4,H 48) 113.59 0.001499 -0.09 113.50
104. A(C 3,C 4,H 49) 108.00 0.002454 -0.70 107.30
105. A(C 5,C 4,H 48) 116.15 0.009290 -0.49 115.66
106. A(C 3,C 4,C 5) 106.85 -0.008011 0.77 107.62
107. A(H 48,C 4,H 49) 108.73 0.000196 -0.10 108.63
108. A(C 5,C 4,H 49) 102.72 -0.006372 0.49 103.21
109. A(C 4,C 5,C 6) 118.91 -0.008762 -0.02 118.90
110. A(C 4,C 5,C 32) 122.15 -0.002302 -0.86 121.29
111. A(C 6,C 5,C 32) 118.70 0.010928 0.51 119.21
112. A(C 7,C 6,C 35) 114.28 -0.002222 -0.58 113.70
113. A(C 5,C 6,C 35) 120.29 0.007935 -0.11 120.18
114. A(C 5,C 6,C 7) 124.85 -0.006133 0.29 125.14
115. A(C 6,C 7,H 51) 112.99 0.007012 -0.59 112.39
116. A(C 8,C 7,H 50) 110.47 0.001390 0.01 110.48
117. A(C 6,C 7,H 50) 111.87 -0.000481 0.35 112.22
118. A(C 6,C 7,C 8) 103.97 -0.007664 0.42 104.38
119. A(H 50,C 7,H 51) 107.33 -0.001807 -0.01 107.32
120. A(C 8,C 7,H 51) 110.24 0.001596 -0.20 110.04
121. A(C 7,C 8,C 9) 108.47 0.003099 -0.45 108.02
122. A(C 9,C 8,H 52) 108.58 -0.001401 0.20 108.78
123. A(C 7,C 8,H 52) 112.54 -0.001785 0.18 112.72
124. A(C 9,C 8,H 53) 111.21 -0.000205 0.03 111.24
125. A(H 52,C 8,H 53) 107.97 0.000441 -0.00 107.97
126. A(C 7,C 8,H 53) 108.11 -0.000183 0.04 108.15
127. A(C 8,C 9,H 55) 110.59 0.001591 0.09 110.68
128. A(C 10,C 9,H 55) 112.75 0.001225 -0.09 112.66
129. A(C 8,C 9,C 10) 112.08 -0.001668 -0.27 111.81
130. A(C 10,C 9,H 54) 106.88 0.000508 0.17 107.05
131. A(C 8,C 9,H 54) 107.36 -0.001706 0.17 107.53
132. A(H 54,C 9,H 55) 106.82 -0.000082 -0.07 106.75
133. A(C 11,C 10,C 35) 118.99 -0.003398 0.14 119.13
134. A(C 9,C 10,C 35) 117.72 -0.004839 0.12 117.83
135. A(C 9,C 10,C 11) 123.23 0.008139 -0.42 122.82
136. A(C 10,C 11,C 37) 119.51 -0.001458 -0.10 119.41
137. A(C 12,C 11,C 37) 121.46 0.001018 0.11 121.56
138. A(C 10,C 11,C 12) 116.53 -0.000837 0.09 116.62
139. A(H 56,C 12,H 57) 106.72 0.000302 -0.11 106.61
140. A(C 13,C 12,H 57) 108.19 -0.000761 0.14 108.33
141. A(C 11,C 12,C 13) 116.48 -0.000344 0.14 116.62
142. A(C 11,C 12,H 57) 109.12 0.001152 -0.22 108.90
143. A(C 13,C 12,H 56) 109.34 0.000562 -0.07 109.28
144. A(C 11,C 12,H 56) 106.57 -0.000838 0.10 106.67
145. A(C 12,C 13,C 14) 115.55 -0.000062 0.02 115.57
146. A(H 58,C 13,H 59) 106.43 0.000039 -0.04 106.39
147. A(C 12,C 13,H 59) 108.62 -0.000414 0.02 108.64
148. A(C 14,C 13,H 59) 109.18 0.000533 -0.20 108.98
149. A(C 14,C 13,H 58) 106.83 -0.000222 0.13 106.96
150. A(C 12,C 13,H 58) 109.86 0.000146 0.05 109.91
151. A(C 13,C 14,C 15) 117.93 -0.000192 -0.06 117.87
152. A(C 15,C 14,C 38) 119.87 0.000163 -0.00 119.86
153. A(C 13,C 14,C 38) 122.18 0.000043 0.07 122.25
154. A(C 14,C 15,C 16) 120.85 -0.000522 0.04 120.89
155. A(C 16,C 15,H 60) 119.84 0.000514 -0.05 119.79
156. A(C 14,C 15,H 60) 119.29 0.000002 0.01 119.30
157. A(C 15,C 16,H 61) 119.77 0.000277 -0.04 119.74
158. A(C 17,C 16,H 61) 119.62 -0.000063 0.07 119.69
159. A(C 15,C 16,C 17) 120.60 -0.000217 -0.03 120.57
160. A(C 18,C 17,C 39) 121.51 0.000919 -0.22 121.29
161. A(C 16,C 17,C 39) 119.58 0.000211 0.00 119.58
162. A(C 16,C 17,C 18) 118.89 -0.001128 0.21 119.10
163. A(C 19,C 18,H 62) 109.96 0.000257 -0.05 109.91
164. A(C 19,C 18,H 63) 109.14 -0.000073 0.07 109.21
165. A(H 62,C 18,H 63) 106.94 -0.000072 0.07 107.01
166. A(C 17,C 18,H 63) 108.50 -0.000191 0.14 108.64
167. A(C 17,C 18,H 62) 108.58 0.000247 0.04 108.62
168. A(C 17,C 18,C 19) 113.50 -0.000169 -0.26 113.25
169. A(C 20,C 19,H 65) 108.98 0.000159 0.08 109.06
170. A(C 20,C 19,H 64) 107.70 -0.000292 0.05 107.76
171. A(C 18,C 19,C 20) 114.10 0.000339 -0.22 113.88
172. A(C 18,C 19,H 64) 109.12 -0.000187 -0.01 109.11
173. A(H 64,C 19,H 65) 107.00 0.000064 0.07 107.08
174. A(C 18,C 19,H 65) 109.68 -0.000100 0.03 109.72
175. A(C 19,C 20,C 21) 119.04 -0.001069 0.24 119.27
176. A(C 21,C 20,C 40) 119.59 0.000152 -0.01 119.58
177. A(C 19,C 20,C 40) 121.29 0.000913 -0.23 121.06
178. A(C 20,C 21,C 22) 122.06 -0.000159 -0.01 122.05
179. A(C 22,C 21,H 66) 117.94 0.000283 -0.04 117.90
180. A(C 20,C 21,H 66) 120.00 -0.000125 0.05 120.05
181. A(C 21,C 22,C 23) 120.83 -0.000432 0.07 120.90
182. A(C 23,C 22,C 42) 120.13 0.000371 -0.06 120.07
183. A(C 21,C 22,C 42) 118.99 0.000043 -0.01 118.99
184. A(C 22,C 23,C 24) 120.87 -0.000392 0.01 120.88
185. A(C 24,C 23,H 67) 119.55 0.000298 -0.07 119.48
186. A(C 22,C 23,H 67) 119.51 0.000047 -0.03 119.48
187. A(C 23,C 24,C 29) 119.02 -0.001115 -0.08 118.93
188. A(C 23,C 24,C 25) 121.66 0.001494 0.14 121.80
189. A(C 25,C 24,C 29) 119.26 -0.000423 -0.05 119.21
190. A(C 24,C 25,C 26) 120.70 -0.000242 0.04 120.74
191. A(C 26,C 25,H 68) 120.89 0.000100 -0.01 120.88
192. A(C 24,C 25,H 68) 118.40 0.000125 -0.03 118.37
193. A(C 25,C 26,C 27) 120.49 -0.000343 0.01 120.50
194. A(C 27,C 26,H 69) 118.76 0.000126 -0.08 118.69
195. A(C 25,C 26,H 69) 120.75 0.000220 0.07 120.81
196. A(C 26,C 27,C 28) 119.55 -0.000049 -0.02 119.53
197. A(C 0,C 27,C 28) 119.75 -0.001283 0.08 119.83
198. A(C 0,C 27,C 26) 120.62 0.001359 -0.10 120.52
199. A(C 29,C 28,C 33) 119.31 -0.003714 -0.36 118.96
200. A(C 27,C 28,C 33) 119.59 0.002565 0.30 119.88
201. A(C 27,C 28,C 29) 121.10 0.001142 0.07 121.17
202. A(C 28,C 29,C 30) 121.00 -0.000955 -0.03 120.96
203. A(C 24,C 29,C 30) 120.44 0.001140 0.05 120.49
204. A(C 24,C 29,C 28) 118.23 -0.000377 0.01 118.25
205. A(C 31,C 30,C 42) 120.02 -0.001429 0.08 120.10
206. A(C 29,C 30,C 42) 119.09 0.000940 0.02 119.11
207. A(C 29,C 30,C 31) 120.12 0.000407 -0.10 120.03
208. A(C 32,C 31,C 34) 121.76 0.003185 0.06 121.82
209. A(C 30,C 31,C 34) 117.59 -0.000789 -0.11 117.49
210. A(C 30,C 31,C 32) 120.23 -0.002483 0.05 120.27
211. A(C 31,C 32,C 33) 120.87 0.004421 -0.42 120.44
212. A(C 5,C 32,C 33) 123.99 0.009738 0.52 124.51
213. A(C 5,C 32,C 31) 112.67 -0.015482 0.30 112.97
214. A(C 28,C 33,C 32) 114.29 0.002358 0.20 114.49
215. A(C 2,C 33,C 32) 106.72 -0.005252 0.02 106.74
216. A(C 2,C 33,C 28) 107.48 -0.000691 0.15 107.63
217. A(C 32,C 33,H 70) 107.86 -0.000931 -0.18 107.68
218. A(C 28,C 33,H 70) 106.99 0.000570 -0.12 106.87
219. A(C 2,C 33,H 70) 113.69 0.004235 -0.05 113.64
220. A(C 35,C 34,C 36) 117.82 -0.003034 0.12 117.94
221. A(C 31,C 34,C 36) 121.25 -0.001096 0.00 121.25
222. A(C 31,C 34,C 35) 120.93 0.004138 -0.14 120.80
223. A(C 10,C 35,C 34) 121.93 0.007229 -0.28 121.65
224. A(C 6,C 35,C 34) 113.41 -0.015613 0.57 113.97
225. A(C 6,C 35,C 10) 123.78 0.008012 -0.08 123.70
226. A(C 37,C 36,C 41) 120.17 0.000435 -0.08 120.09
227. A(C 34,C 36,C 41) 119.92 0.000273 0.09 120.00
228. A(C 34,C 36,C 37) 119.80 -0.000833 0.01 119.81
229. A(C 36,C 37,C 38) 119.54 -0.000248 0.16 119.69
230. A(C 11,C 37,C 38) 120.45 -0.000282 -0.10 120.35
231. A(C 11,C 37,C 36) 120.01 0.000529 -0.05 119.97
232. A(C 37,C 38,C 39) 119.78 -0.000381 -0.05 119.74
233. A(C 14,C 38,C 39) 119.08 0.000630 -0.03 119.06
234. A(C 14,C 38,C 37) 121.12 -0.000259 0.09 121.20
235. A(C 38,C 39,C 40) 119.75 0.000182 -0.06 119.69
236. A(C 17,C 39,C 40) 120.41 0.000073 0.06 120.47
237. A(C 17,C 39,C 38) 119.81 -0.000267 0.01 119.82
238. A(C 39,C 40,C 41) 120.10 0.000974 0.04 120.14
239. A(C 20,C 40,C 41) 119.92 0.000719 0.01 119.93
240. A(C 20,C 40,C 39) 119.89 -0.001701 -0.04 119.85
241. A(C 40,C 41,C 42) 120.72 -0.000300 -0.01 120.71
242. A(C 36,C 41,C 42) 118.82 0.001199 0.00 118.82
243. A(C 36,C 41,C 40) 120.40 -0.000945 0.01 120.41
244. A(C 30,C 42,C 41) 121.87 0.001634 -0.02 121.85
245. A(C 22,C 42,C 41) 118.30 -0.000542 0.01 118.31
246. A(C 22,C 42,C 30) 119.79 -0.001108 0.02 119.80
247. D(C 2,C 1,C 0,C 27) -4.29 0.000048 -0.49 -4.78
248. D(H 44,C 1,C 0,C 27) 175.47 0.000735 -0.10 175.37
249. D(H 44,C 1,C 0,H 43) -4.80 -0.000691 0.27 -4.53
250. D(C 2,C 1,C 0,H 43) 175.44 -0.001378 -0.12 175.32
251. D(C 3,C 2,C 1,H 44) -10.46 0.003264 -1.02 -11.48
252. D(C 33,C 2,C 1,C 0) 39.96 0.001885 -0.15 39.81
253. D(C 33,C 2,C 1,H 44) -139.81 0.001224 -0.53 -140.34
254. D(H 45,C 2,C 1,H 44) 109.50 0.001605 -0.89 108.61
255. D(H 45,C 2,C 1,C 0) -70.73 0.002266 -0.51 -71.24
256. D(C 3,C 2,C 1,C 0) 169.31 0.003925 -0.64 168.67
257. D(H 46,C 3,C 2,C 33) 163.49 -0.003551 -0.10 163.39
258. D(C 4,C 3,C 2,C 33) -72.93 -0.004673 -0.23 -73.17
259. D(C 4,C 3,C 2,C 1) 158.04 -0.004972 -0.16 157.87
260. D(H 47,C 3,C 2,C 33) 44.20 -0.003393 -0.09 44.11
261. D(H 46,C 3,C 2,C 1) 34.46 -0.003850 -0.03 34.43
262. D(H 47,C 3,C 2,H 45) 154.25 -0.004520 -0.02 154.22
263. D(C 4,C 3,C 2,H 45) 37.11 -0.005800 -0.17 36.95
264. D(H 47,C 3,C 2,C 1) -84.83 -0.003692 -0.02 -84.85
265. D(H 46,C 3,C 2,H 45) -86.46 -0.004678 -0.03 -86.49
266. D(H 48,C 4,C 3,C 2) -74.95 -0.003063 -0.61 -75.56
267. D(C 5,C 4,C 3,C 2) 54.46 0.003846 -0.68 53.78
268. D(H 48,C 4,C 3,H 47) 164.24 -0.004521 -0.59 163.65
269. D(H 49,C 4,C 3,C 2) 164.36 -0.005984 0.00 164.36
270. D(H 49,C 4,C 3,H 46) -75.52 -0.007108 0.16 -75.36
271. D(H 49,C 4,C 3,H 47) 43.54 -0.007443 0.02 43.56
272. D(C 5,C 4,C 3,H 46) 174.58 0.002723 -0.52 174.06
273. D(C 5,C 4,C 3,H 47) -66.36 0.002388 -0.66 -67.02
274. D(H 48,C 4,C 3,H 46) 45.18 -0.004186 -0.45 44.73
275. D(C 6,C 5,C 4,H 48) -84.92 -0.000762 0.21 -84.71
276. D(C 6,C 5,C 4,H 49) 33.62 0.000003 0.11 33.73
277. D(C 6,C 5,C 4,C 3) 147.16 -0.003032 -0.00 147.16
278. D(C 32,C 5,C 4,H 48) 100.75 0.000255 2.44 103.19
279. D(C 32,C 5,C 4,H 49) -140.72 0.001019 2.35 -138.37
280. D(C 32,C 5,C 4,C 3) -27.17 -0.002016 2.23 -24.94
281. D(C 35,C 6,C 5,C 4) 142.05 -0.013716 4.29 146.34
282. D(C 35,C 6,C 5,C 32) -43.42 -0.015408 2.04 -41.37
283. D(C 7,C 6,C 5,C 4) -28.67 -0.010272 5.16 -23.50
284. D(C 7,C 6,C 5,C 32) 145.86 -0.011965 2.92 148.78
285. D(H 51,C 7,C 6,C 35) 69.64 -0.000304 -0.06 69.58
286. D(H 50,C 7,C 6,C 5) 2.11 -0.000311 -1.08 1.03
287. D(C 8,C 7,C 6,C 35) -49.88 -0.001104 0.24 -49.64
288. D(C 8,C 7,C 6,C 5) 121.33 -0.003490 -0.60 120.73
289. D(H 51,C 7,C 6,C 5) -119.15 -0.002691 -0.90 -120.05
290. D(H 50,C 7,C 6,C 35) -169.10 0.002075 -0.24 -169.35
291. D(H 53,C 8,C 7,H 51) -171.16 -0.002972 1.56 -169.60
292. D(H 53,C 8,C 7,H 50) 70.38 -0.002601 1.69 72.08
293. D(H 52,C 8,C 7,H 51) 69.69 -0.002317 1.42 71.11
294. D(H 52,C 8,C 7,C 6) -168.94 0.002338 0.86 -168.09
295. D(H 52,C 8,C 7,H 50) -48.77 -0.001945 1.56 -47.21
296. D(C 9,C 8,C 7,H 51) -50.46 -0.001532 1.36 -49.10
297. D(H 53,C 8,C 7,C 6) -49.79 0.001683 0.99 -48.80
298. D(C 9,C 8,C 7,H 50) -168.92 -0.001161 1.50 -167.42
299. D(C 9,C 8,C 7,C 6) 70.91 0.003123 0.80 71.71
300. D(H 55,C 9,C 8,H 53) -56.73 -0.001928 -1.00 -57.72
301. D(H 55,C 9,C 8,C 7) -175.48 -0.003521 -0.79 -176.27
302. D(H 55,C 9,C 8,H 52) 61.93 -0.002386 -0.85 61.08
303. D(H 54,C 9,C 8,H 52) -54.26 -0.002160 -0.90 -55.15
304. D(H 54,C 9,C 8,H 53) -172.92 -0.001702 -1.04 -173.96
305. D(C 10,C 9,C 8,H 53) 70.01 -0.000337 -1.23 68.78
306. D(H 54,C 9,C 8,C 7) 68.33 -0.003295 -0.83 67.49
307. D(C 10,C 9,C 8,H 52) -171.33 -0.000796 -1.09 -172.41
308. D(C 10,C 9,C 8,C 7) -48.75 -0.001931 -1.02 -49.77
309. D(C 11,C 10,C 9,C 8) -172.97 -0.001845 0.84 -172.13
310. D(C 11,C 10,C 9,H 54) 69.67 0.000831 0.64 70.31
311. D(C 35,C 10,C 9,H 55) 129.82 -0.002560 0.80 130.62
312. D(C 35,C 10,C 9,C 8) 4.26 -0.004338 0.95 5.21
313. D(C 11,C 10,C 9,H 55) -47.41 -0.000067 0.69 -46.72
314. D(C 35,C 10,C 9,H 54) -113.10 -0.001662 0.75 -112.35
315. D(C 37,C 11,C 10,C 35) -14.59 -0.002258 0.01 -14.59
316. D(C 37,C 11,C 10,C 9) 162.60 -0.004813 0.05 162.65
317. D(C 12,C 11,C 10,C 35) -176.92 0.001928 -0.99 -177.92
318. D(C 12,C 11,C 10,C 9) 0.27 -0.000627 -0.95 -0.68
319. D(H 57,C 12,C 11,C 37) 137.85 0.000585 -0.91 136.94
320. D(H 57,C 12,C 11,C 10) -60.19 -0.004166 0.12 -60.07
321. D(H 56,C 12,C 11,C 37) -107.26 0.001064 -1.10 -108.36
322. D(H 56,C 12,C 11,C 10) 54.70 -0.003687 -0.06 54.64
323. D(C 13,C 12,C 11,C 37) 15.04 0.000914 -1.01 14.03
324. D(C 13,C 12,C 11,C 10) 177.00 -0.003837 0.02 177.02
325. D(H 59,C 13,C 12,H 56) -21.77 -0.000692 1.58 -20.19
326. D(H 58,C 13,C 12,H 57) -21.94 -0.000345 1.50 -20.44
327. D(H 58,C 13,C 12,H 56) -137.81 -0.000585 1.59 -136.22
328. D(H 58,C 13,C 12,C 11) 101.35 0.000322 1.41 102.76
329. D(H 59,C 13,C 12,C 11) -142.61 0.000215 1.41 -141.20
330. D(C 14,C 13,C 12,H 57) -142.86 -0.000121 1.26 -141.59
331. D(C 14,C 13,C 12,H 56) 101.27 -0.000362 1.35 102.63
332. D(H 59,C 13,C 12,H 57) 94.10 -0.000452 1.49 95.59
333. D(C 14,C 13,C 12,C 11) -19.57 0.000545 1.18 -18.39
334. D(C 38,C 14,C 13,H 58) -108.77 -0.001490 -1.05 -109.82
335. D(C 38,C 14,C 13,H 59) 136.52 -0.001683 -0.98 135.54
336. D(C 15,C 14,C 13,H 58) 69.48 -0.000965 -0.71 68.77
337. D(C 15,C 14,C 13,H 59) -45.23 -0.001158 -0.64 -45.87
338. D(C 38,C 14,C 13,C 12) 13.77 -0.001512 -0.87 12.91
339. D(C 15,C 14,C 13,C 12) -167.98 -0.000987 -0.52 -168.50
340. D(H 60,C 15,C 14,C 38) 179.12 0.000095 -0.06 179.07
341. D(H 60,C 15,C 14,C 13) 0.83 -0.000415 -0.39 0.44
342. D(C 16,C 15,C 14,C 38) -2.52 -0.000163 -0.16 -2.68
343. D(C 16,C 15,C 14,C 13) 179.19 -0.000673 -0.50 178.69
344. D(H 61,C 16,C 15,C 14) -178.15 -0.000097 0.15 -178.00
345. D(C 17,C 16,C 15,H 60) -178.60 -0.000240 -0.16 -178.77
346. D(C 17,C 16,C 15,C 14) 3.05 0.000027 -0.06 2.99
347. D(H 61,C 16,C 15,H 60) 0.20 -0.000365 0.05 0.25
348. D(C 39,C 17,C 16,H 61) -178.42 0.000167 0.03 -178.40
349. D(C 39,C 17,C 16,C 15) 0.38 0.000047 0.24 0.62
350. D(C 18,C 17,C 16,H 61) 3.64 0.000074 0.16 3.80
351. D(C 18,C 17,C 16,C 15) -177.55 -0.000046 0.37 -177.18
352. D(H 63,C 18,C 17,C 39) 150.29 -0.000605 1.21 151.50
353. D(H 62,C 18,C 17,C 39) -93.82 -0.000661 1.39 -92.43
354. D(H 62,C 18,C 17,C 16) 84.08 -0.000582 1.25 85.33
355. D(H 63,C 18,C 17,C 16) -31.82 -0.000526 1.08 -30.74
356. D(C 19,C 18,C 17,C 39) 28.79 -0.000264 1.19 29.97
357. D(C 19,C 18,C 17,C 16) -153.32 -0.000186 1.05 -152.27
358. D(H 65,C 19,C 18,H 63) 81.11 0.000799 -2.05 79.06
359. D(H 65,C 19,C 18,C 17) -157.74 0.000390 -1.99 -159.73
360. D(H 64,C 19,C 18,H 63) -35.80 0.000887 -2.15 -37.96
361. D(H 64,C 19,C 18,H 62) -152.81 0.000869 -2.26 -155.07
362. D(H 64,C 19,C 18,C 17) 85.34 0.000477 -2.09 83.25
363. D(C 20,C 19,C 18,H 63) -156.31 0.001171 -2.07 -158.38
364. D(H 65,C 19,C 18,H 62) -35.89 0.000782 -2.15 -38.04
365. D(C 20,C 19,C 18,H 62) 86.68 0.001154 -2.17 84.51
366. D(C 20,C 19,C 18,C 17) -35.16 0.000762 -2.01 -37.17
367. D(C 40,C 20,C 19,H 65) 147.60 -0.000121 1.72 149.31
368. D(C 40,C 20,C 19,H 64) -96.65 -0.000119 1.88 -94.78
369. D(C 40,C 20,C 19,C 18) 24.64 -0.000348 1.76 26.40
370. D(C 21,C 20,C 19,H 65) -35.64 -0.000208 1.72 -33.93
371. D(C 21,C 20,C 19,H 64) 80.10 -0.000206 1.87 81.98
372. D(C 21,C 20,C 19,C 18) -158.60 -0.000435 1.76 -156.84
373. D(C 22,C 21,C 20,C 19) -178.40 -0.000626 0.41 -177.99
374. D(H 66,C 21,C 20,C 40) 178.73 -0.000510 0.32 179.05
375. D(H 66,C 21,C 20,C 19) 1.92 -0.000450 0.33 2.24
376. D(C 22,C 21,C 20,C 40) -1.59 -0.000686 0.40 -1.18
377. D(C 42,C 22,C 21,H 66) -174.15 0.000552 0.26 -173.89
378. D(C 42,C 22,C 21,C 20) 6.16 0.000726 0.17 6.34
379. D(C 23,C 22,C 21,H 66) 8.32 0.001035 0.05 8.37
380. D(C 23,C 22,C 21,C 20) -171.37 0.001209 -0.03 -171.40
381. D(H 67,C 23,C 22,C 42) -179.58 0.000207 -0.50 -180.09
382. D(H 67,C 23,C 22,C 21) -2.08 -0.000290 -0.30 -2.38
383. D(C 24,C 23,C 22,C 42) -2.65 -0.000807 0.51 -2.14
384. D(C 24,C 23,C 22,C 21) 174.85 -0.001304 0.72 175.57
385. D(C 29,C 24,C 23,H 67) -175.26 0.000149 0.86 -174.39
386. D(C 29,C 24,C 23,C 22) 7.81 0.001171 -0.13 7.69
387. D(C 25,C 24,C 23,H 67) 7.74 0.001153 0.45 8.18
388. D(C 25,C 24,C 23,C 22) -169.19 0.002175 -0.54 -169.74
389. D(H 68,C 25,C 24,C 29) 176.27 -0.000669 0.37 176.64
390. D(H 68,C 25,C 24,C 23) -6.73 -0.001695 0.79 -5.95
391. D(C 26,C 25,C 24,C 29) -4.98 -0.001491 0.56 -4.42
392. D(C 26,C 25,C 24,C 23) 172.02 -0.002518 0.98 172.99
393. D(H 69,C 26,C 25,H 68) 4.14 0.000810 -0.09 4.05
394. D(H 69,C 26,C 25,C 24) -174.58 0.001653 -0.29 -174.87
395. D(C 27,C 26,C 25,H 68) -175.30 0.000420 0.06 -175.24
396. D(C 27,C 26,C 25,C 24) 5.98 0.001263 -0.14 5.85
397. D(C 28,C 27,C 26,H 69) -179.39 0.000014 -0.30 -179.69
398. D(C 28,C 27,C 26,C 25) 0.05 0.000397 -0.45 -0.39
399. D(C 0,C 27,C 26,H 69) -2.41 0.000547 -0.78 -3.19
400. D(C 0,C 27,C 26,C 25) 177.03 0.000930 -0.92 176.11
401. D(C 28,C 27,C 0,H 43) 165.18 0.000348 0.10 165.27
402. D(C 28,C 27,C 0,C 1) -15.08 -0.001018 0.46 -14.63
403. D(C 26,C 27,C 0,H 43) -11.80 -0.000224 0.58 -11.22
404. D(C 26,C 27,C 0,C 1) 167.94 -0.001590 0.94 168.88
405. D(C 33,C 28,C 27,C 26) 173.10 0.000354 -0.17 172.93
406. D(C 33,C 28,C 27,C 0) -3.91 -0.000255 0.33 -3.58
407. D(C 29,C 28,C 27,C 26) -7.13 -0.001828 0.60 -6.53
408. D(C 29,C 28,C 27,C 0) 175.86 -0.002437 1.10 176.96
409. D(C 30,C 29,C 28,C 33) 14.31 0.001206 0.22 14.52
410. D(C 30,C 29,C 28,C 27) -165.46 0.003368 -0.55 -166.02
411. D(C 24,C 29,C 28,C 33) -172.28 -0.000612 0.59 -171.69
412. D(C 24,C 29,C 28,C 27) 7.95 0.001550 -0.18 7.77
413. D(C 30,C 29,C 24,C 25) 171.54 -0.001696 -0.04 171.51
414. D(C 30,C 29,C 24,C 23) -5.54 -0.000776 -0.42 -5.95
415. D(C 28,C 29,C 24,C 25) -1.91 0.000254 -0.40 -2.31
416. D(C 28,C 29,C 24,C 23) -178.99 0.001174 -0.78 -179.78
417. D(C 42,C 30,C 29,C 28) 171.37 -0.002147 0.95 172.32
418. D(C 42,C 30,C 29,C 24) -1.90 -0.000186 0.57 -1.33
419. D(C 31,C 30,C 29,C 28) 1.38 -0.001474 0.79 2.17
420. D(C 31,C 30,C 29,C 24) -171.89 0.000487 0.41 -171.48
421. D(C 34,C 31,C 30,C 42) -3.39 -0.001057 -0.09 -3.48
422. D(C 34,C 31,C 30,C 29) 166.51 -0.001496 0.06 166.57
423. D(C 32,C 31,C 30,C 42) -176.08 -0.000539 -0.78 -176.86
424. D(C 32,C 31,C 30,C 29) -6.18 -0.000978 -0.64 -6.82
425. D(C 33,C 32,C 31,C 34) -177.46 0.003168 -1.22 -178.68
426. D(C 33,C 32,C 31,C 30) -5.08 0.002309 -0.53 -5.62
427. D(C 5,C 32,C 31,C 34) -14.61 0.000228 0.31 -14.30
428. D(C 5,C 32,C 31,C 30) 157.77 -0.000631 0.99 158.76
429. D(C 33,C 32,C 5,C 6) -162.22 0.002550 0.17 -162.05
430. D(C 33,C 32,C 5,C 4) 12.12 0.000463 -2.14 9.98
431. D(C 31,C 32,C 5,C 6) 35.55 0.006862 -1.18 34.37
432. D(C 31,C 32,C 5,C 4) -150.10 0.004776 -3.50 -153.60
433. D(H 70,C 33,C 32,C 5) 99.83 0.005509 0.13 99.96
434. D(C 28,C 33,C 32,C 31) 19.50 -0.000804 1.58 21.08
435. D(C 28,C 33,C 32,C 5) -141.35 0.007034 -0.04 -141.39
436. D(C 2,C 33,C 32,C 5) -22.69 0.004000 0.28 -22.41
437. D(H 70,C 33,C 28,C 29) 95.36 0.000617 -1.67 93.70
438. D(H 70,C 33,C 28,C 27) -84.86 -0.001514 -0.89 -85.76
439. D(C 32,C 33,C 28,C 29) -23.96 -0.000033 -1.46 -25.42
440. D(C 32,C 33,C 28,C 27) 155.82 -0.002165 -0.69 155.13
441. D(C 2,C 33,C 28,C 29) -142.18 0.005590 -1.72 -143.90
442. D(C 2,C 33,C 28,C 27) 37.60 0.003459 -0.94 36.65
443. D(H 70,C 33,C 2,H 45) 179.75 0.000734 0.85 180.60
444. D(H 70,C 33,C 2,C 3) -66.77 -0.002559 0.87 -65.91
445. D(H 70,C 33,C 2,C 1) 64.51 0.000119 0.79 65.29
446. D(C 32,C 33,C 2,H 45) -61.47 -0.001444 0.59 -60.88
447. D(C 32,C 33,C 2,C 3) 52.01 -0.004736 0.61 52.61
448. D(C 2,C 33,C 32,C 31) 138.15 -0.003838 1.91 140.06
449. D(C 32,C 33,C 2,C 1) -176.71 -0.002059 0.53 -176.19
450. D(C 28,C 33,C 2,H 45) 61.55 -0.002023 0.94 62.48
451. D(C 28,C 33,C 2,C 3) 175.02 -0.005316 0.95 175.97
452. D(H 70,C 33,C 32,C 31) -99.33 -0.002329 1.76 -97.57
453. D(C 28,C 33,C 2,C 1) -53.70 -0.002638 0.87 -52.83
454. D(C 36,C 34,C 31,C 32) -179.37 0.000692 0.48 -178.89
455. D(C 36,C 34,C 31,C 30) 8.07 0.001664 -0.23 7.83
456. D(C 35,C 34,C 31,C 32) 0.16 0.001902 0.47 0.63
457. D(C 35,C 34,C 31,C 30) -172.41 0.002874 -0.24 -172.65
458. D(C 10,C 35,C 34,C 31) -174.11 0.001396 -1.09 -175.20
459. D(C 6,C 35,C 34,C 36) 175.05 0.001092 -0.07 174.99
460. D(C 6,C 35,C 34,C 31) -4.49 -0.000085 -0.04 -4.53
461. D(C 34,C 35,C 10,C 11) 4.13 -0.001048 1.12 5.24
462. D(C 34,C 35,C 10,C 9) -173.22 0.001002 1.10 -172.13
463. D(C 6,C 35,C 10,C 11) -164.40 0.003054 -0.15 -164.55
464. D(C 6,C 35,C 10,C 9) 18.25 0.005104 -0.17 18.08
465. D(C 34,C 35,C 6,C 7) -162.68 0.001454 -1.64 -164.32
466. D(C 34,C 35,C 6,C 5) 25.67 0.005026 -1.10 24.57
467. D(C 10,C 35,C 6,C 7) 6.72 -0.000220 -0.59 6.13
468. D(C 10,C 35,C 34,C 36) 5.43 0.002574 -1.12 4.31
469. D(C 10,C 35,C 6,C 5) -164.93 0.003352 -0.05 -164.99
470. D(C 41,C 36,C 34,C 35) 171.61 -0.002694 0.55 172.16
471. D(C 41,C 36,C 34,C 31) -8.85 -0.001488 0.54 -8.31
472. D(C 37,C 36,C 34,C 35) -4.43 -0.000636 0.08 -4.35
473. D(C 37,C 36,C 34,C 31) 175.11 0.000570 0.07 175.19
474. D(C 38,C 37,C 36,C 34) 174.21 -0.001851 0.52 174.73
475. D(C 11,C 37,C 36,C 41) 178.10 -0.000605 0.53 178.63
476. D(C 11,C 37,C 36,C 34) -5.88 -0.002676 0.99 -4.88
477. D(C 38,C 37,C 11,C 12) -3.01 -0.001299 0.47 -2.54
478. D(C 38,C 37,C 11,C 10) -164.45 0.003464 -0.59 -165.03
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000466 0.00 177.08
480. D(C 38,C 37,C 36,C 41) -1.82 0.000219 0.06 -1.76
481. D(C 36,C 37,C 11,C 10) 15.64 0.004297 -1.06 14.58
482. D(C 39,C 38,C 37,C 36) -2.82 -0.000121 0.14 -2.67
483. D(C 39,C 38,C 37,C 11) 177.27 0.000707 -0.32 176.95
484. D(C 14,C 38,C 37,C 36) 175.85 -0.000625 0.37 176.22
485. D(C 14,C 38,C 37,C 11) -4.07 0.000203 -0.09 -4.16
486. D(C 39,C 38,C 14,C 15) -1.36 0.000156 0.20 -1.16
487. D(C 39,C 38,C 14,C 13) 176.86 0.000685 0.55 177.41
488. D(C 37,C 38,C 14,C 15) 179.97 0.000670 -0.03 179.94
489. D(C 37,C 38,C 14,C 13) -1.81 0.001198 0.32 -1.49
490. D(C 40,C 39,C 38,C 14) -173.18 0.000305 -0.35 -173.53
491. D(C 17,C 39,C 38,C 37) -176.59 -0.000571 0.20 -176.39
492. D(C 17,C 39,C 38,C 14) 4.72 -0.000066 -0.03 4.69
493. D(C 40,C 39,C 17,C 18) -8.48 -0.000353 0.00 -8.47
494. D(C 40,C 39,C 17,C 16) 173.64 -0.000405 0.13 173.78
495. D(C 38,C 39,C 17,C 18) 173.64 0.000018 -0.32 173.31
496. D(C 40,C 39,C 38,C 37) 5.51 -0.000200 -0.12 5.38
497. D(C 38,C 39,C 17,C 16) -4.24 -0.000034 -0.19 -4.44
498. D(C 41,C 40,C 20,C 21) -4.21 -0.000203 -0.50 -4.71
499. D(C 41,C 40,C 20,C 19) 172.53 -0.000330 -0.50 172.04
500. D(C 39,C 40,C 20,C 21) 179.13 -0.000083 -0.59 178.54
501. D(C 39,C 40,C 20,C 19) -4.13 -0.000210 -0.58 -4.71
502. D(C 41,C 40,C 39,C 38) -3.59 0.000342 -0.10 -3.70
503. D(C 41,C 40,C 39,C 17) 178.52 0.000722 -0.43 178.08
504. D(C 20,C 40,C 39,C 38) 173.06 0.000212 -0.01 173.05
505. D(C 20,C 40,C 39,C 17) -4.83 0.000592 -0.34 -5.17
506. D(C 42,C 41,C 40,C 39) -178.01 0.000715 0.11 -177.90
507. D(C 42,C 41,C 40,C 20) 5.33 0.000926 0.03 5.36
508. D(C 36,C 41,C 40,C 39) -1.06 -0.000254 0.30 -0.76
509. D(C 36,C 41,C 40,C 20) -177.71 -0.000043 0.21 -177.50
510. D(C 42,C 41,C 36,C 37) -179.21 -0.001064 -0.09 -179.31
511. D(C 42,C 41,C 36,C 34) 4.77 0.001053 -0.57 4.20
512. D(C 40,C 41,C 36,C 37) 3.77 -0.000069 -0.28 3.49
513. D(C 40,C 41,C 36,C 34) -172.25 0.002048 -0.75 -173.00
514. D(C 30,C 42,C 41,C 36) -0.17 -0.000278 0.27 0.10
515. D(C 22,C 42,C 41,C 40) -0.73 -0.000831 0.55 -0.18
516. D(C 22,C 42,C 41,C 36) -177.74 0.000187 0.37 -177.37
517. D(C 41,C 42,C 30,C 31) -0.43 0.000578 0.05 -0.37
518. D(C 41,C 42,C 30,C 29) -170.43 0.001063 -0.08 -170.51
519. D(C 22,C 42,C 30,C 31) 177.10 0.000122 -0.04 177.06
520. D(C 22,C 42,C 30,C 29) 7.10 0.000607 -0.17 6.92
521. D(C 41,C 42,C 22,C 23) 172.66 -0.000465 -0.46 172.20
522. D(C 41,C 42,C 22,C 21) -4.89 0.000035 -0.63 -5.52
523. D(C 30,C 42,C 22,C 23) -4.95 -0.000080 -0.37 -5.33
524. D(C 30,C 42,C 41,C 40) 176.83 -0.001295 0.46 177.29
525. D(C 30,C 42,C 22,C 21) 177.50 0.000420 -0.55 176.95
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 45 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.885021 -2.283152 4.573065
C 5.805996 -1.838695 3.316852
C 7.035276 -1.283259 2.665048
C 6.941321 -1.047823 1.165820
C 7.994252 -0.012875 0.768322
C 9.351625 -0.507928 1.286735
C 10.471401 -0.222814 0.576680
C 10.513154 0.092838 -0.909738
C 11.126992 1.494765 -0.983475
C 12.609348 1.379347 -0.633615
C 12.826204 0.602168 0.637059
C 14.056426 0.496795 1.246351
C 15.205936 1.190667 0.569603
C 16.555911 1.132900 1.282833
C 16.503601 0.781994 2.739527
C 17.651560 0.950589 3.484513
C 17.666404 0.671152 4.844055
C 16.548098 0.160112 5.466749
C 16.578976 -0.070045 6.949329
C 15.647046 -1.187434 7.403202
C 14.352059 -1.242389 6.645096
C 13.270121 -1.834468 7.217662
C 12.029311 -1.955850 6.536797
C 10.894017 -2.400535 7.197976
C 9.655906 -2.432476 6.554427
C 8.452206 -2.675692 7.262108
C 7.244488 -2.562298 6.641623
C 7.172470 -2.320362 5.251230
C 8.336667 -2.190695 4.522109
C 9.598144 -2.159262 5.158304
C 10.754758 -1.738230 4.461042
C 10.648953 -1.284557 3.082790
C 9.441635 -1.394497 2.397675
C 8.274259 -2.092752 3.023469
C 11.784762 -0.594112 2.518704
C 11.703675 0.009503 1.247384
C 13.013928 -0.510129 3.216576
C 14.132751 0.081751 2.596928
C 15.345402 0.268178 3.345824
C 15.387907 -0.091481 4.713069
C 14.259394 -0.745622 5.311569
C 13.097921 -0.956168 4.569955
C 11.951744 -1.565999 5.166957
H 5.016855 -2.624649 5.117488
H 4.885898 -1.862587 2.752624
H 7.266364 -0.306409 3.130265
H 5.919833 -0.738530 0.932150
H 7.164801 -1.951910 0.594099
H 7.728573 1.002618 1.042908
H 8.107000 -0.062373 -0.313532
H 9.522801 0.085742 -1.360458
H 11.128577 -0.613862 -1.467382
H 11.033107 1.945686 -1.975648
H 10.601359 2.133969 -0.272165
H 13.099009 0.817243 -1.443170
H 13.076338 2.365229 -0.608342
H 14.909598 2.237123 0.440753
H 15.329259 0.774556 -0.434817
H 17.202627 0.392349 0.798408
H 17.053704 2.099586 1.167659
H 18.542315 1.332582 3.004857
H 18.567536 0.840833 5.416573
H 16.313773 0.865559 7.454481
H 17.603052 -0.313371 7.244190
H 16.152353 -2.151907 7.272987
H 15.432848 -1.079050 8.468576
H 13.336471 -2.227637 8.223169
H 10.962803 -2.694913 8.235873
H 8.515632 -2.935874 8.308738
H 6.324188 -2.666536 7.198377
H 8.254991 -3.124139 2.636550
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.121078 -4.314532 8.641841
1 C 6.0000 0 12.011 10.971742 -3.474631 6.267941
2 C 6.0000 0 12.011 13.294746 -2.425008 5.036210
3 C 6.0000 0 12.011 13.117196 -1.980099 2.203081
4 C 6.0000 0 12.011 15.106947 -0.024329 1.451918
5 C 6.0000 0 12.011 17.672009 -0.959845 2.431576
6 C 6.0000 0 12.011 19.788081 -0.421057 1.089768
7 C 6.0000 0 12.011 19.866982 0.175437 -1.719156
8 C 6.0000 0 12.011 21.026968 2.824696 -1.858499
9 C 6.0000 0 12.011 23.828214 2.606589 -1.197359
10 C 6.0000 0 12.011 24.238014 1.137933 1.203866
11 C 6.0000 0 12.011 26.562795 0.938806 2.355263
12 C 6.0000 0 12.011 28.735055 2.250034 1.076394
13 C 6.0000 0 12.011 31.286137 2.140870 2.424203
14 C 6.0000 0 12.011 31.187287 1.477754 5.176955
15 C 6.0000 0 12.011 33.356613 1.796353 6.584775
16 C 6.0000 0 12.011 33.384665 1.268294 9.153937
17 C 6.0000 0 12.011 31.271373 0.302568 10.330659
18 C 6.0000 0 12.011 31.329724 -0.132366 13.132329
19 C 6.0000 0 12.011 29.568633 -2.243925 13.990025
20 C 6.0000 0 12.011 27.121461 -2.347775 12.557412
21 C 6.0000 0 12.011 25.076895 -3.466643 13.639404
22 C 6.0000 0 12.011 22.732103 -3.696021 12.352755
23 C 6.0000 0 12.011 20.586709 -4.536354 13.602203
24 C 6.0000 0 12.011 18.247018 -4.596713 12.386072
25 C 6.0000 0 12.011 15.972354 -5.056325 13.723396
26 C 6.0000 0 12.011 13.690098 -4.842041 12.550848
27 C 6.0000 0 12.011 13.554005 -4.384849 9.923387
28 C 6.0000 0 12.011 15.754018 -4.139813 8.545548
29 C 6.0000 0 12.011 18.137864 -4.080414 9.747782
30 C 6.0000 0 12.011 20.323548 -3.284779 8.430147
31 C 6.0000 0 12.011 20.123604 -2.427460 5.825630
32 C 6.0000 0 12.011 17.842104 -2.635217 4.530950
33 C 6.0000 0 12.011 15.636083 -3.954728 5.713529
34 C 6.0000 0 12.011 22.269973 -1.122709 4.759660
35 C 6.0000 0 12.011 22.116740 0.017958 2.357214
36 C 6.0000 0 12.011 24.592760 -0.964003 6.078448
37 C 6.0000 0 12.011 26.707028 0.154487 4.907483
38 C 6.0000 0 12.011 28.998607 0.506783 6.322691
39 C 6.0000 0 12.011 29.078930 -0.172875 8.906410
40 C 6.0000 0 12.011 26.946349 -1.409021 10.037410
41 C 6.0000 0 12.011 24.751483 -1.806896 8.635964
42 C 6.0000 0 12.011 22.585523 -2.959310 9.764133
43 H 1.0000 0 1.008 9.480481 -4.959868 9.670652
44 H 1.0000 0 1.008 9.233009 -3.519779 5.201705
45 H 1.0000 0 1.008 13.731439 -0.579029 5.915344
46 H 1.0000 0 1.008 11.186862 -1.395620 1.761508
47 H 1.0000 0 1.008 13.539511 -3.688575 1.122684
48 H 1.0000 0 1.008 14.604887 1.894674 1.970811
49 H 1.0000 0 1.008 15.320009 -0.117868 -0.592490
50 H 1.0000 0 1.008 17.995486 0.162029 -2.570893
51 H 1.0000 0 1.008 21.029963 -1.160030 -2.772950
52 H 1.0000 0 1.008 20.849550 3.676813 -3.733433
53 H 1.0000 0 1.008 20.033665 4.032617 -0.514318
54 H 1.0000 0 1.008 24.753540 1.544366 -2.727196
55 H 1.0000 0 1.008 24.710697 4.469635 -1.149600
56 H 1.0000 0 1.008 28.175057 4.227550 0.832903
57 H 1.0000 0 1.008 28.968100 1.463700 -0.821684
58 H 1.0000 0 1.008 32.508253 0.741432 1.508772
59 H 1.0000 0 1.008 32.226830 3.967642 2.206555
60 H 1.0000 0 1.008 35.039898 2.518215 5.678357
61 H 1.0000 0 1.008 35.087558 1.588945 10.235839
62 H 1.0000 0 1.008 30.828563 1.635670 14.086927
63 H 1.0000 0 1.008 33.264948 -0.592185 13.689536
64 H 1.0000 0 1.008 30.523523 -4.066516 13.743954
65 H 1.0000 0 1.008 29.163856 -2.039109 16.003289
66 H 1.0000 0 1.008 25.202278 -4.209624 15.539538
67 H 1.0000 0 1.008 20.716695 -5.092647 15.563545
68 H 1.0000 0 1.008 16.092213 -5.547997 15.701239
69 H 1.0000 0 1.008 11.950983 -5.039023 13.602960
70 H 1.0000 0 1.008 15.599673 -5.903767 4.982357
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:47.458
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.11385805407810
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4483499 -0.108448E+03 0.122E-01 1.44 0.0 T
2 -108.4483526 -0.271214E-05 0.723E-02 1.44 1.0 T
3 -108.4482708 0.818656E-04 0.295E-02 1.44 1.0 T
4 -108.4483585 -0.877708E-04 0.385E-03 1.44 3.1 T
5 -108.4483594 -0.908547E-06 0.130E-03 1.44 9.2 T
6 -108.4483595 -0.509614E-07 0.703E-04 1.44 16.9 T
7 -108.4483595 -0.969102E-08 0.341E-04 1.44 34.8 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6504529 -17.6997
... ... ... ...
94 2.0000 -0.3845394 -10.4639
95 2.0000 -0.3809250 -10.3655
96 2.0000 -0.3767812 -10.2527
97 2.0000 -0.3663566 -9.9691
98 2.0000 -0.3645507 -9.9199
99 2.0000 -0.3559380 -9.6856
100 2.0000 -0.3328460 -9.0572 (HOMO)
101 -0.2798440 -7.6149 (LUMO)
102 -0.2447674 -6.6605
103 -0.2407733 -6.5518
104 -0.2303337 -6.2677
105 -0.2206200 -6.0034
... ... ...
200 0.7526431 20.4805
-------------------------------------------------------------
HL-Gap 0.0530021 Eh 1.4423 eV
Fermi-level -0.3063450 Eh -8.3361 eV
SCC (total) 0 d, 0 h, 0 min, 0.160 sec
SCC setup ... 0 min, 0.001 sec ( 0.395%)
Dispersion ... 0 min, 0.002 sec ( 1.043%)
classical contributions ... 0 min, 0.000 sec ( 0.221%)
integral evaluation ... 0 min, 0.025 sec ( 15.299%)
iterations ... 0 min, 0.053 sec ( 33.188%)
molecular gradient ... 0 min, 0.079 sec ( 49.304%)
printout ... 0 min, 0.001 sec ( 0.540%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.526774371787 Eh ::
:: gradient norm 0.110593621944 Eh/a0 ::
:: HOMO-LUMO gap 1.442259493775 eV ::
::.................................................::
:: SCC energy -108.448359496870 Eh ::
:: -> isotropic ES 0.005770496078 Eh ::
:: -> anisotropic ES 0.012376325379 Eh ::
:: -> anisotropic XC 0.047463995725 Eh ::
:: -> dispersion -0.113401543262 Eh ::
:: repulsion energy 1.921710457650 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.526774371787 Eh |
| GRADIENT NORM 0.110593621944 Eh/α |
| HOMO-LUMO GAP 1.442259493775 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:47.651
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.193 sec
* cpu-time: 0 d, 0 h, 0 min, 0.191 sec
* ratio c/w: 0.991 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.161 sec
* cpu-time: 0 d, 0 h, 0 min, 0.159 sec
* ratio c/w: 0.989 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.526774371790
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.526774372 Eh
Current gradient norm .... 0.110593622 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 .... 0.017778969
Lowest eigenvalues of augmented Hessian:
-1.496920734 -0.017359425 0.000250758 0.006878422 0.009731238
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.913076157
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0561140433 RMS(Int)= 0.3871825863
Iter 1: RMS(Cart)= 0.0011871532 RMS(Int)= 0.0003985861
Iter 2: RMS(Cart)= 0.0000503351 RMS(Int)= 0.0000162263
Iter 3: RMS(Cart)= 0.0000028461 RMS(Int)= 0.0000010248
Iter 4: RMS(Cart)= 0.0000001479 RMS(Int)= 0.0000000583
Iter 5: RMS(Cart)= 0.0000000091 RMS(Int)= 0.0000000033
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0055814099 0.0000050000 NO
RMS gradient 0.0030748058 0.0001000000 NO
MAX gradient 0.0310796826 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0885124535 0.0040000000 NO
........................................................
Max(Bonds) 0.0045 Max(Angles) 0.79
Max(Dihed) 5.07 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) 1.3349 0.004335 0.0004 1.3353
2. B(C 2,C 1) 1.4982 0.002524 0.0001 1.4983
3. B(C 3,C 2) 1.5205 0.001293 -0.0007 1.5198
4. B(C 4,C 3) 1.5290 0.006221 0.0002 1.5292
5. B(C 5,C 4) 1.5350 0.002413 0.0006 1.5356
6. B(C 6,C 5) 1.3562 -0.031080 -0.0044 1.3519
7. B(C 7,C 6) 1.5201 0.003772 0.0004 1.5205
8. B(C 8,C 7) 1.5322 0.003793 0.0004 1.5326
9. B(C 9,C 8) 1.5274 0.003148 -0.0016 1.5258
10. B(C 10,C 9) 1.5052 0.001079 0.0006 1.5058
11. B(C 11,C 10) 1.3769 -0.000559 -0.0026 1.3742
12. B(C 12,C 11) 1.5036 -0.000830 -0.0004 1.5032
13. B(C 13,C 12) 1.5279 -0.000151 0.0003 1.5282
14. B(C 14,C 13) 1.4993 0.000196 0.0002 1.4995
15. B(C 15,C 14) 1.3789 0.000834 -0.0005 1.3784
16. B(C 16,C 15) 1.3880 -0.000638 0.0009 1.3889
17. B(C 17,C 16) 1.3782 0.001757 -0.0007 1.3776
18. B(C 18,C 17) 1.5007 -0.000061 -0.0001 1.5005
19. B(C 19,C 18) 1.5242 -0.000078 -0.0004 1.5238
20. B(C 20,C 19) 1.5016 0.000577 -0.0002 1.5014
21. B(C 21,C 20) 1.3598 0.001266 -0.0005 1.3593
22. B(C 22,C 21) 1.4205 0.001731 0.0009 1.4215
23. B(C 23,C 22) 1.3870 0.002054 -0.0001 1.3869
24. B(C 24,C 23) 1.3957 0.001474 0.0005 1.3962
25. B(C 25,C 24) 1.4173 0.002416 0.0004 1.4177
26. B(C 26,C 25) 1.3625 0.002846 0.0001 1.3626
27. B(C 27,C 26) 1.4131 0.000791 0.0008 1.4139
28. B(C 27,C 0) 1.4556 0.000666 0.0003 1.4559
29. B(C 28,C 27) 1.3798 -0.003435 -0.0015 1.3782
30. B(C 29,C 28) 1.4132 0.003778 0.0009 1.4140
31. B(C 29,C 24) 1.4238 -0.001006 -0.0004 1.4234
32. B(C 30,C 29) 1.4146 -0.001774 -0.0011 1.4136
33. B(C 31,C 30) 1.4549 0.005780 0.0039 1.4588
34. B(C 32,C 31) 1.3925 -0.011656 -0.0016 1.3909
35. B(C 32,C 5) 1.4242 0.003690 0.0042 1.4284
36. B(C 33,C 32) 1.4973 -0.008272 -0.0016 1.4957
37. B(C 33,C 28) 1.5031 -0.001858 -0.0012 1.5020
38. B(C 33,C 2) 1.5228 -0.001991 0.0002 1.5229
39. B(C 34,C 31) 1.4439 0.014282 -0.0020 1.4420
40. B(C 35,C 34) 1.4097 -0.005854 -0.0017 1.4080
41. B(C 35,C 10) 1.4085 -0.007259 0.0013 1.4098
42. B(C 35,C 6) 1.4221 0.001488 0.0045 1.4265
43. B(C 36,C 34) 1.4160 -0.002493 0.0022 1.4181
44. B(C 37,C 36) 1.4093 0.001207 -0.0018 1.4074
45. B(C 37,C 11) 1.4150 -0.001846 0.0015 1.4165
46. B(C 38,C 37) 1.4374 0.000776 -0.0012 1.4362
47. B(C 38,C 14) 1.4046 -0.000293 0.0004 1.4051
48. B(C 39,C 38) 1.4144 -0.001126 -0.0000 1.4144
49. B(C 39,C 17) 1.4062 -0.000443 0.0007 1.4069
50. B(C 40,C 39) 1.4351 0.003202 -0.0009 1.4342
51. B(C 40,C 20) 1.4261 0.001105 0.0014 1.4274
52. B(C 41,C 40) 1.3940 -0.002524 -0.0005 1.3936
53. B(C 41,C 36) 1.4275 0.001504 -0.0005 1.4270
54. B(C 42,C 41) 1.4290 0.005142 0.0004 1.4294
55. B(C 42,C 30) 1.4003 -0.001287 -0.0013 1.3989
56. B(C 42,C 22) 1.4263 0.000214 0.0002 1.4265
57. B(H 43,C 0) 1.0802 0.000189 -0.0001 1.0800
58. B(H 44,C 1) 1.0796 0.000089 0.0001 1.0797
59. B(H 45,C 2) 1.1064 0.000648 -0.0002 1.1061
60. B(H 46,C 3) 1.0926 -0.000154 0.0001 1.0927
61. B(H 47,C 3) 1.0928 0.000289 -0.0001 1.0927
62. B(H 48,C 4) 1.0850 0.000093 -0.0000 1.0849
63. B(H 49,C 4) 1.0888 -0.001125 0.0002 1.0890
64. B(H 50,C 7) 1.0881 0.000369 -0.0003 1.0878
65. B(H 51,C 7) 1.0905 0.000322 -0.0000 1.0904
66. B(H 52,C 8) 1.0939 0.000545 -0.0001 1.0938
67. B(H 53,C 8) 1.0913 -0.000090 -0.0001 1.0911
68. B(H 54,C 9) 1.1005 0.000888 -0.0001 1.1004
69. B(H 55,C 9) 1.0912 0.000058 0.0002 1.0914
70. B(H 56,C 12) 1.0952 0.000074 -0.0001 1.0951
71. B(H 57,C 12) 1.0942 0.000186 0.0003 1.0944
72. B(H 58,C 13) 1.0960 0.000098 -0.0003 1.0958
73. B(H 59,C 13) 1.0934 0.000096 0.0002 1.0936
74. B(H 60,C 15) 1.0814 0.000220 0.0001 1.0815
75. B(H 61,C 16) 1.0810 0.000117 -0.0000 1.0810
76. B(H 62,C 18) 1.0958 0.000106 0.0000 1.0959
77. B(H 63,C 18) 1.0931 0.000058 -0.0001 1.0930
78. B(H 64,C 19) 1.0966 0.000172 0.0000 1.0966
79. B(H 65,C 19) 1.0921 -0.000148 -0.0000 1.0921
80. B(H 66,C 21) 1.0817 0.000125 0.0000 1.0817
81. B(H 67,C 23) 1.0810 0.000016 0.0001 1.0811
82. B(H 68,C 25) 1.0803 -0.000118 0.0000 1.0804
83. B(H 69,C 26) 1.0806 0.000064 -0.0001 1.0806
84. B(H 70,C 33) 1.1017 -0.000517 0.0002 1.1019
85. A(C 1,C 0,C 27) 119.95 -0.001971 -0.04 119.92
86. A(C 27,C 0,H 43) 117.90 0.000957 -0.01 117.89
87. A(C 1,C 0,H 43) 122.14 0.001016 0.04 122.18
88. A(C 0,C 1,C 2) 118.97 0.000263 0.06 119.03
89. A(C 0,C 1,H 44) 122.34 -0.000203 -0.03 122.31
90. A(C 2,C 1,H 44) 118.69 -0.000062 -0.05 118.64
91. A(C 33,C 2,H 45) 101.56 -0.000040 0.29 101.86
92. A(C 3,C 2,C 33) 111.39 0.001372 -0.61 110.78
93. A(C 1,C 2,H 45) 108.41 0.001282 -0.12 108.29
94. A(C 1,C 2,C 33) 111.60 -0.002078 0.23 111.83
95. A(C 1,C 2,C 3) 115.83 0.002231 0.10 115.93
96. A(C 3,C 2,H 45) 106.91 -0.003136 0.14 107.05
97. A(C 2,C 3,C 4) 108.58 0.002583 0.17 108.74
98. A(C 4,C 3,H 46) 113.37 -0.001265 -0.31 113.06
99. A(C 2,C 3,H 47) 112.03 0.000417 -0.18 111.86
100. A(C 4,C 3,H 47) 106.45 -0.000502 0.13 106.58
101. A(C 2,C 3,H 46) 108.21 -0.001788 0.22 108.43
102. A(H 46,C 3,H 47) 108.27 0.000580 -0.05 108.22
103. A(C 3,C 4,H 48) 113.52 0.001495 -0.09 113.43
104. A(C 3,C 4,H 49) 107.39 0.002026 -0.73 106.66
105. A(C 5,C 4,H 48) 115.65 0.008465 -0.49 115.17
106. A(C 3,C 4,C 5) 107.63 -0.007185 0.79 108.42
107. A(H 48,C 4,H 49) 108.62 0.000184 -0.05 108.57
108. A(C 5,C 4,H 49) 103.26 -0.005881 0.46 103.71
109. A(C 4,C 5,C 6) 119.04 -0.008001 -0.14 118.91
110. A(C 4,C 5,C 32) 121.34 -0.003500 -0.79 120.55
111. A(C 6,C 5,C 32) 119.15 0.011245 0.47 119.62
112. A(C 7,C 6,C 35) 113.79 -0.002808 -0.43 113.36
113. A(C 5,C 6,C 35) 120.19 0.006985 -0.10 120.09
114. A(C 5,C 6,C 7) 125.33 -0.004637 0.17 125.50
115. A(C 6,C 7,H 51) 112.39 0.006287 -0.53 111.86
116. A(C 8,C 7,H 50) 110.53 0.001202 -0.06 110.47
117. A(C 6,C 7,H 50) 112.25 -0.000462 0.26 112.52
118. A(C 6,C 7,C 8) 104.36 -0.006606 0.42 104.79
119. A(H 50,C 7,H 51) 107.31 -0.001700 0.04 107.35
120. A(C 8,C 7,H 51) 110.01 0.001360 -0.17 109.84
121. A(C 7,C 8,C 9) 107.98 0.002533 -0.33 107.65
122. A(C 9,C 8,H 52) 108.80 -0.001447 0.21 109.01
123. A(C 7,C 8,H 52) 112.73 -0.001282 0.13 112.86
124. A(C 9,C 8,H 53) 111.25 0.000137 -0.03 111.22
125. A(H 52,C 8,H 53) 107.96 0.000288 -0.01 107.95
126. A(C 7,C 8,H 53) 108.16 -0.000237 0.03 108.19
127. A(C 8,C 9,H 55) 110.63 0.001338 0.05 110.68
128. A(C 10,C 9,H 55) 112.66 0.001215 -0.11 112.55
129. A(C 8,C 9,C 10) 111.85 -0.001356 -0.26 111.59
130. A(C 10,C 9,H 54) 107.05 0.000292 0.19 107.24
131. A(C 8,C 9,H 54) 107.57 -0.001461 0.19 107.77
132. A(H 54,C 9,H 55) 106.74 -0.000152 -0.05 106.69
133. A(C 11,C 10,C 35) 119.22 -0.002833 0.17 119.39
134. A(C 9,C 10,C 35) 117.92 -0.004124 0.11 118.03
135. A(C 9,C 10,C 11) 122.81 0.006867 -0.39 122.42
136. A(C 10,C 11,C 37) 119.54 -0.001297 -0.09 119.45
137. A(C 12,C 11,C 37) 121.58 0.001245 0.10 121.68
138. A(C 10,C 11,C 12) 116.65 -0.001089 0.13 116.78
139. A(H 56,C 12,H 57) 106.61 0.000205 -0.10 106.51
140. A(C 13,C 12,H 57) 108.33 -0.000569 0.14 108.47
141. A(C 11,C 12,C 13) 116.61 -0.000419 0.13 116.74
142. A(C 11,C 12,H 57) 108.89 0.001049 -0.22 108.68
143. A(C 13,C 12,H 56) 109.28 0.000603 -0.08 109.20
144. A(C 11,C 12,H 56) 106.68 -0.000808 0.10 106.78
145. A(C 12,C 13,C 14) 115.57 -0.000136 0.02 115.59
146. A(H 58,C 13,H 59) 106.39 0.000008 -0.04 106.35
147. A(C 12,C 13,H 59) 108.64 -0.000355 0.03 108.67
148. A(C 14,C 13,H 59) 108.97 0.000505 -0.21 108.77
149. A(C 14,C 13,H 58) 106.97 -0.000174 0.14 107.11
150. A(C 12,C 13,H 58) 109.91 0.000173 0.05 109.96
151. A(C 13,C 14,C 15) 117.86 -0.000276 -0.05 117.80
152. A(C 15,C 14,C 38) 119.87 0.000123 -0.01 119.86
153. A(C 13,C 14,C 38) 122.26 0.000164 0.07 122.33
154. A(C 14,C 15,C 16) 120.90 -0.000450 0.04 120.94
155. A(C 16,C 15,H 60) 119.78 0.000463 -0.05 119.74
156. A(C 14,C 15,H 60) 119.30 -0.000020 0.00 119.30
157. A(C 15,C 16,H 61) 119.74 0.000213 -0.03 119.71
158. A(C 17,C 16,H 61) 119.69 -0.000021 0.07 119.76
159. A(C 15,C 16,C 17) 120.56 -0.000193 -0.03 120.53
160. A(C 18,C 17,C 39) 121.27 0.000805 -0.24 121.03
161. A(C 16,C 17,C 39) 119.58 0.000198 -0.00 119.58
162. A(C 16,C 17,C 18) 119.11 -0.001001 0.23 119.35
163. A(C 19,C 18,H 62) 109.92 0.000272 -0.05 109.87
164. A(C 19,C 18,H 63) 109.23 -0.000063 0.09 109.32
165. A(H 62,C 18,H 63) 107.00 -0.000091 0.08 107.08
166. A(C 17,C 18,H 63) 108.66 -0.000182 0.16 108.82
167. A(C 17,C 18,H 62) 108.63 0.000247 0.03 108.67
168. A(C 17,C 18,C 19) 113.21 -0.000184 -0.29 112.91
169. A(C 20,C 19,H 65) 109.09 0.000114 0.11 109.20
170. A(C 20,C 19,H 64) 107.77 -0.000297 0.05 107.82
171. A(C 18,C 19,C 20) 113.82 0.000387 -0.28 113.54
172. A(C 18,C 19,H 64) 109.13 -0.000166 -0.01 109.12
173. A(H 64,C 19,H 65) 107.07 0.000058 0.08 107.14
174. A(C 18,C 19,H 65) 109.74 -0.000116 0.07 109.80
175. A(C 19,C 20,C 21) 119.31 -0.000784 0.26 119.58
176. A(C 21,C 20,C 40) 119.59 -0.000026 -0.01 119.58
177. A(C 19,C 20,C 40) 121.02 0.000807 -0.26 120.77
178. A(C 20,C 21,C 22) 122.03 -0.000159 -0.03 122.00
179. A(C 22,C 21,H 66) 117.91 0.000252 -0.03 117.88
180. A(C 20,C 21,H 66) 120.06 -0.000094 0.06 120.12
181. A(C 21,C 22,C 23) 120.92 -0.000128 0.08 121.00
182. A(C 23,C 22,C 42) 120.06 0.000035 -0.05 120.01
183. A(C 21,C 22,C 42) 118.98 0.000079 -0.02 118.96
184. A(C 22,C 23,C 24) 120.91 -0.000304 0.04 120.94
185. A(C 24,C 23,H 67) 119.53 0.000239 0.01 119.54
186. A(C 22,C 23,H 67) 119.53 0.000043 0.04 119.57
187. A(C 23,C 24,C 29) 118.93 -0.001199 -0.08 118.85
188. A(C 23,C 24,C 25) 121.81 0.001651 0.14 121.95
189. A(C 25,C 24,C 29) 119.21 -0.000487 -0.05 119.17
190. A(C 24,C 25,C 26) 120.74 -0.000209 0.03 120.77
191. A(C 26,C 25,H 68) 120.88 0.000110 -0.00 120.88
192. A(C 24,C 25,H 68) 118.37 0.000086 -0.03 118.35
193. A(C 25,C 26,C 27) 120.50 -0.000371 0.01 120.50
194. A(C 27,C 26,H 69) 118.69 0.000004 -0.06 118.62
195. A(C 25,C 26,H 69) 120.81 0.000370 0.06 120.87
196. A(C 26,C 27,C 28) 119.54 0.000124 -0.02 119.52
197. A(C 0,C 27,C 28) 119.85 -0.000940 0.06 119.91
198. A(C 0,C 27,C 26) 120.52 0.000844 -0.08 120.44
199. A(C 29,C 28,C 33) 118.98 -0.003770 -0.32 118.66
200. A(C 27,C 28,C 33) 119.86 0.002727 0.26 120.12
201. A(C 27,C 28,C 29) 121.16 0.001059 0.06 121.22
202. A(C 28,C 29,C 30) 120.97 -0.000842 -0.05 120.92
203. A(C 24,C 29,C 30) 120.48 0.001046 0.05 120.53
204. A(C 24,C 29,C 28) 118.25 -0.000373 0.03 118.28
205. A(C 31,C 30,C 42) 120.09 -0.001238 0.08 120.17
206. A(C 29,C 30,C 42) 119.15 0.001212 0.03 119.17
207. A(C 29,C 30,C 31) 120.02 -0.000046 -0.08 119.94
208. A(C 32,C 31,C 34) 121.84 0.003239 0.05 121.89
209. A(C 30,C 31,C 34) 117.52 -0.001202 -0.08 117.43
210. A(C 30,C 31,C 32) 120.30 -0.002098 0.05 120.35
211. A(C 31,C 32,C 33) 120.47 0.003927 -0.42 120.06
212. A(C 5,C 32,C 33) 124.54 0.010425 0.41 124.96
213. A(C 5,C 32,C 31) 112.92 -0.015444 0.34 113.26
214. A(C 28,C 33,C 32) 114.50 0.002796 0.18 114.68
215. A(C 2,C 33,C 32) 106.74 -0.005307 0.08 106.82
216. A(C 2,C 33,C 28) 107.64 -0.000771 0.16 107.80
217. A(C 32,C 33,H 70) 107.66 -0.000979 -0.18 107.49
218. A(C 28,C 33,H 70) 106.85 0.000432 -0.12 106.73
219. A(C 2,C 33,H 70) 113.63 0.004147 -0.10 113.52
220. A(C 35,C 34,C 36) 117.97 -0.002903 0.14 118.11
221. A(C 31,C 34,C 36) 121.24 -0.000849 -0.01 121.24
222. A(C 31,C 34,C 35) 120.78 0.003760 -0.14 120.65
223. A(C 10,C 35,C 34) 121.68 0.006702 -0.30 121.38
224. A(C 6,C 35,C 34) 113.91 -0.014424 0.54 114.45
225. A(C 6,C 35,C 10) 123.71 0.007421 -0.05 123.66
226. A(C 37,C 36,C 41) 120.09 0.000502 -0.08 120.01
227. A(C 34,C 36,C 41) 119.99 0.000502 0.08 120.07
228. A(C 34,C 36,C 37) 119.83 -0.001104 0.02 119.85
229. A(C 36,C 37,C 38) 119.68 0.000028 0.14 119.82
230. A(C 11,C 37,C 38) 120.32 -0.000617 -0.09 120.22
231. A(C 11,C 37,C 36) 120.00 0.000594 -0.04 119.96
232. A(C 37,C 38,C 39) 119.74 -0.000488 -0.04 119.70
233. A(C 14,C 38,C 39) 119.04 0.000607 -0.03 119.02
234. A(C 14,C 38,C 37) 121.21 -0.000127 0.08 121.29
235. A(C 38,C 39,C 40) 119.70 0.000021 -0.05 119.64
236. A(C 17,C 39,C 40) 120.45 0.000256 0.05 120.50
237. A(C 17,C 39,C 38) 119.83 -0.000287 0.02 119.85
238. A(C 39,C 40,C 41) 120.14 0.000946 0.04 120.18
239. A(C 20,C 40,C 41) 119.93 0.000750 0.01 119.94
240. A(C 20,C 40,C 39) 119.84 -0.001704 -0.04 119.81
241. A(C 40,C 41,C 42) 120.70 -0.000043 -0.03 120.66
242. A(C 36,C 41,C 42) 118.83 0.001000 0.01 118.84
243. A(C 36,C 41,C 40) 120.41 -0.000995 0.02 120.43
244. A(C 30,C 42,C 41) 121.84 0.001600 -0.04 121.80
245. A(C 22,C 42,C 41) 118.31 -0.000680 0.01 118.32
246. A(C 22,C 42,C 30) 119.80 -0.000937 0.02 119.82
247. D(C 2,C 1,C 0,C 27) -4.79 -0.000005 -0.43 -5.22
248. D(H 44,C 1,C 0,C 27) 175.36 0.000629 -0.01 175.35
249. D(H 44,C 1,C 0,H 43) -4.53 -0.000681 0.32 -4.21
250. D(C 2,C 1,C 0,H 43) 175.32 -0.001315 -0.10 175.21
251. D(C 3,C 2,C 1,H 44) -11.49 0.003141 -1.17 -12.66
252. D(C 33,C 2,C 1,C 0) 39.80 0.001743 -0.20 39.60
253. D(C 33,C 2,C 1,H 44) -140.35 0.001132 -0.61 -140.96
254. D(H 45,C 2,C 1,H 44) 108.62 0.001529 -1.01 107.60
255. D(H 45,C 2,C 1,C 0) -71.24 0.002141 -0.61 -71.84
256. D(C 3,C 2,C 1,C 0) 168.66 0.003752 -0.77 167.89
257. D(H 46,C 3,C 2,C 33) 163.39 -0.003393 0.01 163.40
258. D(C 4,C 3,C 2,C 33) -73.18 -0.004455 -0.12 -73.30
259. D(C 4,C 3,C 2,C 1) 157.86 -0.004775 0.02 157.89
260. D(H 47,C 3,C 2,C 33) 44.10 -0.003203 0.04 44.14
261. D(H 46,C 3,C 2,C 1) 34.42 -0.003713 0.16 34.58
262. D(H 47,C 3,C 2,H 45) 154.22 -0.004267 0.16 154.38
263. D(C 4,C 3,C 2,H 45) 36.95 -0.005519 -0.00 36.94
264. D(H 47,C 3,C 2,C 1) -84.86 -0.003523 0.19 -84.67
265. D(H 46,C 3,C 2,H 45) -86.49 -0.004457 0.13 -86.36
266. D(H 48,C 4,C 3,C 2) -75.57 -0.002738 -0.74 -76.31
267. D(C 5,C 4,C 3,C 2) 53.76 0.003785 -0.81 52.95
268. D(H 48,C 4,C 3,H 47) 163.65 -0.004353 -0.69 162.95
269. D(H 49,C 4,C 3,C 2) 164.35 -0.005273 -0.18 164.17
270. D(H 49,C 4,C 3,H 46) -75.36 -0.006545 0.03 -75.33
271. D(H 49,C 4,C 3,H 47) 43.56 -0.006888 -0.13 43.43
272. D(C 5,C 4,C 3,H 46) 174.05 0.002513 -0.60 173.44
273. D(C 5,C 4,C 3,H 47) -67.03 0.002170 -0.76 -67.79
274. D(H 48,C 4,C 3,H 46) 44.72 -0.004010 -0.54 44.18
275. D(C 6,C 5,C 4,H 48) -84.74 -0.000730 0.46 -84.28
276. D(C 6,C 5,C 4,H 49) 33.76 0.000007 0.41 34.17
277. D(C 6,C 5,C 4,C 3) 147.15 -0.003189 0.25 147.40
278. D(C 32,C 5,C 4,H 48) 103.18 0.000541 2.44 105.62
279. D(C 32,C 5,C 4,H 49) -138.32 0.001278 2.39 -135.93
280. D(C 32,C 5,C 4,C 3) -24.93 -0.001918 2.23 -22.70
281. D(C 35,C 6,C 5,C 4) 146.30 -0.012314 4.10 150.41
282. D(C 35,C 6,C 5,C 32) -41.44 -0.014698 2.07 -39.37
283. D(C 7,C 6,C 5,C 4) -23.59 -0.008754 5.07 -18.52
284. D(C 7,C 6,C 5,C 32) 148.67 -0.011139 3.03 151.70
285. D(H 51,C 7,C 6,C 35) 69.54 -0.000250 0.24 69.78
286. D(H 50,C 7,C 6,C 5) 1.09 -0.000700 -0.81 0.28
287. D(C 8,C 7,C 6,C 35) -49.64 -0.001112 0.46 -49.18
288. D(C 8,C 7,C 6,C 5) 120.82 -0.003577 -0.44 120.37
289. D(H 51,C 7,C 6,C 5) -120.00 -0.002715 -0.67 -120.67
290. D(H 50,C 7,C 6,C 35) -169.37 0.001765 0.10 -169.27
291. D(H 53,C 8,C 7,H 51) -169.59 -0.002753 1.25 -168.34
292. D(H 53,C 8,C 7,H 50) 72.08 -0.002243 1.35 73.43
293. D(H 52,C 8,C 7,H 51) 71.11 -0.002171 1.17 72.29
294. D(H 52,C 8,C 7,C 6) -168.10 0.002155 0.70 -167.40
295. D(H 52,C 8,C 7,H 50) -47.22 -0.001660 1.27 -45.95
296. D(C 9,C 8,C 7,H 51) -49.10 -0.001277 1.05 -48.05
297. D(H 53,C 8,C 7,C 6) -48.81 0.001572 0.78 -48.03
298. D(C 9,C 8,C 7,H 50) -167.43 -0.000766 1.15 -166.28
299. D(C 9,C 8,C 7,C 6) 71.68 0.003049 0.58 72.26
300. D(H 55,C 9,C 8,H 53) -57.72 -0.001962 -0.87 -58.59
301. D(H 55,C 9,C 8,C 7) -176.25 -0.003320 -0.69 -176.94
302. D(H 55,C 9,C 8,H 52) 61.09 -0.002439 -0.77 60.33
303. D(H 54,C 9,C 8,H 52) -55.15 -0.002136 -0.83 -55.98
304. D(H 54,C 9,C 8,H 53) -173.96 -0.001659 -0.93 -174.89
305. D(C 10,C 9,C 8,H 53) 68.77 -0.000353 -1.15 67.61
306. D(H 54,C 9,C 8,C 7) 67.51 -0.003018 -0.76 66.75
307. D(C 10,C 9,C 8,H 52) -172.42 -0.000830 -1.05 -173.47
308. D(C 10,C 9,C 8,C 7) -49.77 -0.001712 -0.98 -50.75
309. D(C 11,C 10,C 9,C 8) -172.04 -0.001628 0.84 -171.20
310. D(C 11,C 10,C 9,H 54) 70.37 0.000717 0.60 70.97
311. D(C 35,C 10,C 9,H 55) 130.62 -0.002288 0.79 131.41
312. D(C 35,C 10,C 9,C 8) 5.25 -0.003958 1.01 6.26
313. D(C 11,C 10,C 9,H 55) -46.67 0.000042 0.62 -46.05
314. D(C 35,C 10,C 9,H 54) -112.35 -0.001613 0.77 -111.57
315. D(C 37,C 11,C 10,C 35) -14.63 -0.002169 0.06 -14.57
316. D(C 37,C 11,C 10,C 9) 162.62 -0.004557 0.18 162.80
317. D(C 12,C 11,C 10,C 35) -177.96 0.001775 -0.99 -178.95
318. D(C 12,C 11,C 10,C 9) -0.71 -0.000613 -0.87 -1.58
319. D(H 57,C 12,C 11,C 37) 136.95 0.000640 -0.89 136.06
320. D(H 57,C 12,C 11,C 10) -60.09 -0.003856 0.18 -59.91
321. D(H 56,C 12,C 11,C 37) -108.34 0.000974 -1.05 -109.40
322. D(H 56,C 12,C 11,C 10) 54.62 -0.003522 0.02 54.64
323. D(C 13,C 12,C 11,C 37) 14.04 0.000847 -0.99 13.04
324. D(C 13,C 12,C 11,C 10) 177.00 -0.003649 0.08 177.08
325. D(H 59,C 13,C 12,H 56) -20.19 -0.000608 1.55 -18.64
326. D(H 58,C 13,C 12,H 57) -20.44 -0.000256 1.47 -18.97
327. D(H 58,C 13,C 12,H 56) -136.22 -0.000511 1.55 -134.67
328. D(H 58,C 13,C 12,C 11) 102.76 0.000376 1.39 104.15
329. D(H 59,C 13,C 12,C 11) -141.20 0.000279 1.38 -139.82
330. D(C 14,C 13,C 12,H 57) -141.60 -0.000064 1.23 -140.37
331. D(C 14,C 13,C 12,H 56) 102.62 -0.000320 1.31 103.93
332. D(H 59,C 13,C 12,H 57) 95.59 -0.000353 1.47 97.06
333. D(C 14,C 13,C 12,C 11) -18.40 0.000567 1.15 -17.25
334. D(C 38,C 14,C 13,H 58) -109.83 -0.001428 -1.02 -110.85
335. D(C 38,C 14,C 13,H 59) 135.53 -0.001596 -0.95 134.59
336. D(C 15,C 14,C 13,H 58) 68.77 -0.000932 -0.68 68.09
337. D(C 15,C 14,C 13,H 59) -45.87 -0.001100 -0.61 -46.47
338. D(C 38,C 14,C 13,C 12) 12.90 -0.001428 -0.83 12.07
339. D(C 15,C 14,C 13,C 12) -168.50 -0.000933 -0.49 -168.99
340. D(H 60,C 15,C 14,C 38) 179.07 0.000089 -0.05 179.01
341. D(H 60,C 15,C 14,C 13) 0.43 -0.000395 -0.39 0.05
342. D(C 16,C 15,C 14,C 38) -2.68 -0.000150 -0.16 -2.84
343. D(C 16,C 15,C 14,C 13) 178.68 -0.000634 -0.49 178.19
344. D(H 61,C 16,C 15,C 14) -178.00 -0.000093 0.16 -177.83
345. D(C 17,C 16,C 15,H 60) -178.77 -0.000225 -0.16 -178.93
346. D(C 17,C 16,C 15,C 14) 2.98 0.000025 -0.05 2.93
347. D(H 61,C 16,C 15,H 60) 0.25 -0.000343 0.06 0.30
348. D(C 39,C 17,C 16,H 61) -178.40 0.000163 0.02 -178.38
349. D(C 39,C 17,C 16,C 15) 0.62 0.000047 0.23 0.85
350. D(C 18,C 17,C 16,H 61) 3.81 0.000074 0.16 3.97
351. D(C 18,C 17,C 16,C 15) -177.18 -0.000042 0.38 -176.80
352. D(H 63,C 18,C 17,C 39) 151.50 -0.000564 1.32 152.82
353. D(H 62,C 18,C 17,C 39) -92.43 -0.000637 1.51 -90.91
354. D(H 62,C 18,C 17,C 16) 85.33 -0.000561 1.37 86.70
355. D(H 63,C 18,C 17,C 16) -30.75 -0.000489 1.18 -29.57
356. D(C 19,C 18,C 17,C 39) 29.97 -0.000234 1.28 31.24
357. D(C 19,C 18,C 17,C 16) -152.28 -0.000159 1.13 -151.14
358. D(H 65,C 19,C 18,H 63) 79.07 0.000764 -2.28 76.79
359. D(H 65,C 19,C 18,C 17) -159.72 0.000364 -2.20 -161.92
360. D(H 64,C 19,C 18,H 63) -37.96 0.000856 -2.40 -40.36
361. D(H 64,C 19,C 18,H 62) -155.08 0.000846 -2.52 -157.60
362. D(H 64,C 19,C 18,C 17) 83.25 0.000456 -2.33 80.92
363. D(C 20,C 19,C 18,H 63) -158.38 0.001098 -2.28 -160.65
364. D(H 65,C 19,C 18,H 62) -38.04 0.000753 -2.40 -40.44
365. D(C 20,C 19,C 18,H 62) 84.51 0.001088 -2.39 82.12
366. D(C 20,C 19,C 18,C 17) -37.17 0.000698 -2.20 -39.36
367. D(C 40,C 20,C 19,H 65) 149.31 -0.000135 1.93 151.24
368. D(C 40,C 20,C 19,H 64) -94.78 -0.000166 2.11 -92.67
369. D(C 40,C 20,C 19,C 18) 26.40 -0.000340 1.95 28.35
370. D(C 21,C 20,C 19,H 65) -33.93 -0.000215 1.92 -32.01
371. D(C 21,C 20,C 19,H 64) 81.99 -0.000247 2.10 84.09
372. D(C 21,C 20,C 19,C 18) -156.84 -0.000420 1.94 -154.90
373. D(C 22,C 21,C 20,C 19) -177.99 -0.000608 0.51 -177.49
374. D(H 66,C 21,C 20,C 40) 179.05 -0.000482 0.34 179.40
375. D(H 66,C 21,C 20,C 19) 2.25 -0.000431 0.36 2.60
376. D(C 22,C 21,C 20,C 40) -1.18 -0.000660 0.49 -0.69
377. D(C 42,C 22,C 21,H 66) -173.89 0.000532 0.23 -173.67
378. D(C 42,C 22,C 21,C 20) 6.34 0.000706 0.08 6.42
379. D(C 23,C 22,C 21,H 66) 8.39 0.000954 0.08 8.46
380. D(C 23,C 22,C 21,C 20) -171.38 0.001128 -0.07 -171.45
381. D(H 67,C 23,C 22,C 42) 179.93 -0.000075 0.81 180.74
382. D(H 67,C 23,C 22,C 21) -2.37 -0.000501 0.96 -1.41
383. D(C 24,C 23,C 22,C 42) -2.14 -0.000772 0.45 -1.69
384. D(C 24,C 23,C 22,C 21) 175.55 -0.001198 0.61 176.16
385. D(C 29,C 24,C 23,H 67) -174.39 0.000382 -0.40 -174.79
386. D(C 29,C 24,C 23,C 22) 7.69 0.001083 -0.08 7.61
387. D(C 25,C 24,C 23,H 67) 8.20 0.001290 -0.72 7.48
388. D(C 25,C 24,C 23,C 22) -169.72 0.001991 -0.39 -170.11
389. D(H 68,C 25,C 24,C 29) 176.64 -0.000647 0.42 177.06
390. D(H 68,C 25,C 24,C 23) -5.96 -0.001575 0.74 -5.22
391. D(C 26,C 25,C 24,C 29) -4.42 -0.001420 0.66 -3.76
392. D(C 26,C 25,C 24,C 23) 172.98 -0.002348 0.98 173.96
393. D(H 69,C 26,C 25,H 68) 4.04 0.000799 -0.12 3.92
394. D(H 69,C 26,C 25,C 24) -174.87 0.001592 -0.35 -175.23
395. D(C 27,C 26,C 25,H 68) -175.24 0.000428 0.01 -175.23
396. D(C 27,C 26,C 25,C 24) 5.84 0.001221 -0.22 5.62
397. D(C 28,C 27,C 26,H 69) -179.69 -0.000005 -0.29 -179.99
398. D(C 28,C 27,C 26,C 25) -0.39 0.000360 -0.42 -0.81
399. D(C 0,C 27,C 26,H 69) -3.20 0.000482 -0.68 -3.88
400. D(C 0,C 27,C 26,C 25) 176.10 0.000847 -0.81 175.29
401. D(C 28,C 27,C 0,H 43) 165.27 0.000330 0.13 165.40
402. D(C 28,C 27,C 0,C 1) -14.63 -0.000925 0.45 -14.18
403. D(C 26,C 27,C 0,H 43) -11.22 -0.000197 0.52 -10.69
404. D(C 26,C 27,C 0,C 1) 168.89 -0.001452 0.84 169.73
405. D(C 33,C 28,C 27,C 26) 172.93 0.000332 -0.14 172.79
406. D(C 33,C 28,C 27,C 0) -3.59 -0.000215 0.27 -3.32
407. D(C 29,C 28,C 27,C 26) -6.51 -0.001692 0.61 -5.90
408. D(C 29,C 28,C 27,C 0) 176.97 -0.002239 1.02 177.99
409. D(C 30,C 29,C 28,C 33) 14.52 0.001090 0.18 14.70
410. D(C 30,C 29,C 28,C 27) -166.03 0.003132 -0.57 -166.60
411. D(C 24,C 29,C 28,C 33) -171.69 -0.000601 0.58 -171.11
412. D(C 24,C 29,C 28,C 27) 7.76 0.001440 -0.16 7.60
413. D(C 30,C 29,C 24,C 25) 171.52 -0.001539 -0.05 171.47
414. D(C 30,C 29,C 24,C 23) -5.96 -0.000711 -0.39 -6.35
415. D(C 28,C 29,C 24,C 25) -2.30 0.000266 -0.44 -2.74
416. D(C 28,C 29,C 24,C 23) -179.77 0.001093 -0.79 -180.56
417. D(C 42,C 30,C 29,C 28) 172.31 -0.001976 0.87 173.18
418. D(C 42,C 30,C 29,C 24) -1.34 -0.000156 0.46 -0.88
419. D(C 31,C 30,C 29,C 28) 2.17 -0.001379 0.72 2.88
420. D(C 31,C 30,C 29,C 24) -171.48 0.000442 0.30 -171.18
421. D(C 34,C 31,C 30,C 42) -3.49 -0.000972 -0.17 -3.67
422. D(C 34,C 31,C 30,C 29) 166.55 -0.001331 -0.01 166.54
423. D(C 32,C 31,C 30,C 42) -176.87 -0.000623 -0.76 -177.64
424. D(C 32,C 31,C 30,C 29) -6.83 -0.000982 -0.60 -7.43
425. D(C 33,C 32,C 31,C 34) -178.72 0.002782 -0.99 -179.71
426. D(C 33,C 32,C 31,C 30) -5.63 0.002097 -0.41 -6.04
427. D(C 5,C 32,C 31,C 34) -14.33 0.000278 0.40 -13.93
428. D(C 5,C 32,C 31,C 30) 158.76 -0.000406 0.99 159.75
429. D(C 33,C 32,C 5,C 6) -162.05 0.003085 -0.03 -162.08
430. D(C 33,C 32,C 5,C 4) 10.02 0.000321 -2.05 7.97
431. D(C 31,C 32,C 5,C 6) 34.30 0.007142 -1.31 32.99
432. D(C 31,C 32,C 5,C 4) -153.63 0.004378 -3.34 -156.97
433. D(H 70,C 33,C 32,C 5) 99.95 0.005192 0.02 99.97
434. D(C 28,C 33,C 32,C 31) 21.09 -0.000383 1.35 22.45
435. D(C 28,C 33,C 32,C 5) -141.40 0.006768 -0.17 -141.57
436. D(C 2,C 33,C 32,C 5) -22.39 0.003821 0.19 -22.20
437. D(H 70,C 33,C 28,C 29) 93.71 0.000436 -1.49 92.22
438. D(H 70,C 33,C 28,C 27) -85.75 -0.001570 -0.75 -86.50
439. D(C 32,C 33,C 28,C 29) -25.40 -0.000315 -1.28 -26.68
440. D(C 32,C 33,C 28,C 27) 155.14 -0.002321 -0.54 154.61
441. D(C 2,C 33,C 28,C 29) -143.90 0.005183 -1.60 -145.50
442. D(C 2,C 33,C 28,C 27) 36.64 0.003178 -0.85 35.79
443. D(H 70,C 33,C 2,H 45) -179.39 0.000740 0.82 -178.58
444. D(H 70,C 33,C 2,C 3) -65.89 -0.002328 0.87 -65.01
445. D(H 70,C 33,C 2,C 1) 65.29 0.000144 0.73 66.01
446. D(C 32,C 33,C 2,H 45) -60.88 -0.001574 0.57 -60.31
447. D(C 32,C 33,C 2,C 3) 52.63 -0.004642 0.62 53.26
448. D(C 2,C 33,C 32,C 31) 140.10 -0.003330 1.72 141.82
449. D(C 32,C 33,C 2,C 1) -176.20 -0.002170 0.48 -175.72
450. D(C 28,C 33,C 2,H 45) 62.50 -0.001748 0.93 63.43
451. D(C 28,C 33,C 2,C 3) 176.01 -0.004816 0.99 177.00
452. D(H 70,C 33,C 32,C 31) -97.56 -0.001959 1.54 -96.01
453. D(C 28,C 33,C 2,C 1) -52.82 -0.002344 0.84 -51.98
454. D(C 36,C 34,C 31,C 32) -178.88 0.000803 0.42 -178.45
455. D(C 36,C 34,C 31,C 30) 7.85 0.001539 -0.18 7.67
456. D(C 35,C 34,C 31,C 32) 0.64 0.001855 0.42 1.06
457. D(C 35,C 34,C 31,C 30) -172.63 0.002592 -0.18 -172.81
458. D(C 10,C 35,C 34,C 31) -175.27 0.001417 -1.12 -176.39
459. D(C 6,C 35,C 34,C 36) 174.96 0.001069 -0.09 174.86
460. D(C 6,C 35,C 34,C 31) -4.58 0.000041 -0.07 -4.65
461. D(C 34,C 35,C 10,C 11) 5.29 -0.000887 1.10 6.39
462. D(C 34,C 35,C 10,C 9) -172.10 0.001082 1.02 -171.07
463. D(C 6,C 35,C 10,C 11) -164.47 0.002678 -0.14 -164.61
464. D(C 6,C 35,C 10,C 9) 18.14 0.004647 -0.22 17.92
465. D(C 34,C 35,C 6,C 7) -164.40 0.001340 -1.70 -166.10
466. D(C 34,C 35,C 6,C 5) 24.60 0.004828 -1.07 23.53
467. D(C 10,C 35,C 6,C 7) 6.08 -0.000205 -0.66 5.42
468. D(C 10,C 35,C 34,C 36) 4.26 0.002445 -1.15 3.12
469. D(C 10,C 35,C 6,C 5) -164.92 0.003283 -0.03 -164.95
470. D(C 41,C 36,C 34,C 35) 172.16 -0.002521 0.57 172.73
471. D(C 41,C 36,C 34,C 31) -8.31 -0.001466 0.56 -7.75
472. D(C 37,C 36,C 34,C 35) -4.35 -0.000649 0.11 -4.24
473. D(C 37,C 36,C 34,C 31) 175.19 0.000406 0.10 175.29
474. D(C 38,C 37,C 36,C 34) 174.74 -0.001704 0.55 175.29
475. D(C 11,C 37,C 36,C 41) 178.63 -0.000603 0.54 179.17
476. D(C 11,C 37,C 36,C 34) -4.87 -0.002477 1.00 -3.87
477. D(C 38,C 37,C 11,C 12) -2.54 -0.001227 0.45 -2.09
478. D(C 38,C 37,C 11,C 10) -165.03 0.003344 -0.66 -165.69
479. D(C 36,C 37,C 11,C 12) 177.07 -0.000447 0.00 177.07
480. D(C 38,C 37,C 36,C 41) -1.76 0.000170 0.09 -1.67
481. D(C 36,C 37,C 11,C 10) 14.58 0.004124 -1.11 13.47
482. D(C 39,C 38,C 37,C 36) -2.67 -0.000105 0.14 -2.54
483. D(C 39,C 38,C 37,C 11) 176.94 0.000675 -0.31 176.63
484. D(C 14,C 38,C 37,C 36) 176.22 -0.000576 0.38 176.60
485. D(C 14,C 38,C 37,C 11) -4.17 0.000204 -0.07 -4.23
486. D(C 39,C 38,C 14,C 15) -1.15 0.000150 0.19 -0.97
487. D(C 39,C 38,C 14,C 13) 177.42 0.000650 0.53 177.95
488. D(C 37,C 38,C 14,C 15) 179.94 0.000630 -0.06 179.88
489. D(C 37,C 38,C 14,C 13) -1.49 0.001130 0.29 -1.20
490. D(C 40,C 39,C 38,C 14) -173.54 0.000289 -0.36 -173.90
491. D(C 17,C 39,C 38,C 37) -176.39 -0.000536 0.24 -176.15
492. D(C 17,C 39,C 38,C 14) 4.69 -0.000067 -0.00 4.69
493. D(C 40,C 39,C 17,C 18) -8.47 -0.000341 0.02 -8.46
494. D(C 40,C 39,C 17,C 16) 173.78 -0.000391 0.16 173.93
495. D(C 38,C 39,C 17,C 18) 173.31 0.000022 -0.34 172.97
496. D(C 40,C 39,C 38,C 37) 5.38 -0.000179 -0.12 5.26
497. D(C 38,C 39,C 17,C 16) -4.44 -0.000027 -0.20 -4.64
498. D(C 41,C 40,C 20,C 21) -4.72 -0.000174 -0.55 -5.27
499. D(C 41,C 40,C 20,C 19) 172.04 -0.000279 -0.55 171.48
500. D(C 39,C 40,C 20,C 21) 178.53 -0.000045 -0.68 177.85
501. D(C 39,C 40,C 20,C 19) -4.72 -0.000150 -0.68 -5.40
502. D(C 41,C 40,C 39,C 38) -3.69 0.000303 -0.13 -3.82
503. D(C 41,C 40,C 39,C 17) 178.09 0.000672 -0.49 177.60
504. D(C 20,C 40,C 39,C 38) 173.05 0.000167 0.00 173.06
505. D(C 20,C 40,C 39,C 17) -5.16 0.000535 -0.36 -5.52
506. D(C 42,C 41,C 40,C 39) -177.90 0.000647 0.17 -177.73
507. D(C 42,C 41,C 40,C 20) 5.35 0.000864 0.05 5.40
508. D(C 36,C 41,C 40,C 39) -0.75 -0.000236 0.35 -0.41
509. D(C 36,C 41,C 40,C 20) -177.50 -0.000019 0.22 -177.28
510. D(C 42,C 41,C 36,C 37) -179.31 -0.000924 -0.16 -179.47
511. D(C 42,C 41,C 36,C 34) 4.19 0.001010 -0.63 3.56
512. D(C 40,C 41,C 36,C 37) 3.49 -0.000029 -0.33 3.16
513. D(C 40,C 41,C 36,C 34) -173.01 0.001905 -0.79 -173.80
514. D(C 30,C 42,C 41,C 36) 0.10 -0.000286 0.30 0.40
515. D(C 22,C 42,C 41,C 40) -0.18 -0.000761 0.50 0.32
516. D(C 22,C 42,C 41,C 36) -177.37 0.000164 0.33 -177.04
517. D(C 41,C 42,C 30,C 31) -0.37 0.000537 0.10 -0.27
518. D(C 41,C 42,C 30,C 29) -170.50 0.001015 -0.04 -170.54
519. D(C 22,C 42,C 30,C 31) 177.07 0.000088 0.07 177.14
520. D(C 22,C 42,C 30,C 29) 6.94 0.000565 -0.07 6.86
521. D(C 41,C 42,C 22,C 23) 172.21 -0.000408 -0.41 171.80
522. D(C 41,C 42,C 22,C 21) -5.54 0.000014 -0.58 -6.11
523. D(C 30,C 42,C 22,C 23) -5.32 -0.000034 -0.38 -5.70
524. D(C 30,C 42,C 41,C 40) 177.29 -0.001211 0.47 177.76
525. D(C 30,C 42,C 22,C 21) 176.94 0.000388 -0.54 176.39
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 46 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.880611 -2.283266 4.576216
C 5.803015 -1.872784 3.307947
C 7.026754 -1.313795 2.648710
C 6.947549 -1.135324 1.141223
C 7.981463 -0.092500 0.715294
C 9.349081 -0.508438 1.275650
C 10.464625 -0.212635 0.572280
C 10.513248 0.141511 -0.905561
C 11.127067 1.544247 -0.950952
C 12.609233 1.410797 -0.613882
C 12.821596 0.619832 0.650113
C 14.051032 0.515025 1.255459
C 15.202250 1.201701 0.575233
C 16.554280 1.142778 1.284976
C 16.507652 0.771838 2.737111
C 17.659584 0.928407 3.477819
C 17.679672 0.640484 4.836393
C 16.561161 0.133930 5.460835
C 16.588121 -0.099807 6.942802
C 15.668011 -1.232777 7.380212
C 14.361456 -1.261067 6.641303
C 13.273809 -1.833537 7.221804
C 12.026270 -1.935078 6.547980
C 10.886824 -2.360477 7.214601
C 9.646831 -2.384108 6.573004
C 8.440286 -2.615078 7.280735
C 7.234257 -2.512718 6.654763
C 7.166000 -2.290291 5.260111
C 8.331077 -2.160022 4.535310
C 9.591576 -2.121299 5.175204
C 10.749186 -1.711054 4.475565
C 10.642300 -1.260496 3.092531
C 9.438033 -1.375915 2.406687
C 8.281286 -2.085792 3.035852
C 11.780050 -0.580082 2.525018
C 11.698609 0.015101 1.251500
C 13.011474 -0.498875 3.223363
C 14.131926 0.084592 2.602732
C 15.349462 0.258225 3.344765
C 15.396619 -0.109332 4.709777
C 14.265647 -0.755622 5.309858
C 13.097681 -0.948688 4.574916
C 11.948192 -1.547884 5.177230
H 5.014642 -2.623437 5.124749
H 4.885512 -1.920578 2.740877
H 7.230093 -0.317074 3.083131
H 5.924337 -0.855172 0.879460
H 7.196164 -2.056700 0.609086
H 7.682868 0.926750 0.936823
H 8.101917 -0.191939 -0.362455
H 9.528213 0.141419 -1.367115
H 11.136444 -0.553378 -1.469301
H 11.025529 2.021242 -1.930008
H 10.609918 2.166261 -0.218696
H 13.091700 0.854424 -1.431570
H 13.085675 2.392104 -0.578847
H 14.911395 2.248922 0.441071
H 15.318453 0.780114 -0.428037
H 17.206706 0.416483 0.787398
H 17.044366 2.115344 1.185886
H 18.550225 1.309389 2.997028
H 18.584179 0.803773 5.405401
H 16.302704 0.828858 7.449847
H 17.613194 -0.328639 7.245400
H 16.171881 -2.191564 7.208690
H 15.473309 -1.158855 8.452222
H 13.339560 -2.228245 8.226774
H 10.952531 -2.640957 8.256619
H 8.500741 -2.860807 8.331048
H 6.311864 -2.612973 7.208676
H 8.289713 -3.123996 2.666755
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.112745 -4.314747 8.647795
1 C 6.0000 0 12.011 10.966110 -3.539048 6.251114
2 C 6.0000 0 12.011 13.278640 -2.482713 5.005336
3 C 6.0000 0 12.011 13.128966 -2.145452 2.156599
4 C 6.0000 0 12.011 15.082779 -0.174801 1.351711
5 C 6.0000 0 12.011 17.667202 -0.960809 2.410628
6 C 6.0000 0 12.011 19.775276 -0.401821 1.081453
7 C 6.0000 0 12.011 19.867160 0.267417 -1.711261
8 C 6.0000 0 12.011 21.027110 2.918204 -1.797039
9 C 6.0000 0 12.011 23.827997 2.666020 -1.160070
10 C 6.0000 0 12.011 24.229305 1.171313 1.228536
11 C 6.0000 0 12.011 26.552602 0.973255 2.372474
12 C 6.0000 0 12.011 28.728089 2.270886 1.087032
13 C 6.0000 0 12.011 31.283056 2.159538 2.428253
14 C 6.0000 0 12.011 31.194941 1.458563 5.172390
15 C 6.0000 0 12.011 33.371778 1.754435 6.572125
16 C 6.0000 0 12.011 33.409738 1.210339 9.139458
17 C 6.0000 0 12.011 31.296059 0.253091 10.319482
18 C 6.0000 0 12.011 31.347005 -0.188608 13.119995
19 C 6.0000 0 12.011 29.608251 -2.329612 13.946580
20 C 6.0000 0 12.011 27.139220 -2.383072 12.550244
21 C 6.0000 0 12.011 25.083864 -3.464883 13.647231
22 C 6.0000 0 12.011 22.726357 -3.656768 12.373888
23 C 6.0000 0 12.011 20.573116 -4.460656 13.633620
24 C 6.0000 0 12.011 18.229869 -4.505312 12.421178
25 C 6.0000 0 12.011 15.949829 -4.941782 13.758596
26 C 6.0000 0 12.011 13.670764 -4.748349 12.575680
27 C 6.0000 0 12.011 13.541777 -4.328023 9.940170
28 C 6.0000 0 12.011 15.743454 -4.081849 8.570494
29 C 6.0000 0 12.011 18.125451 -4.008674 9.779719
30 C 6.0000 0 12.011 20.313019 -3.233423 8.457592
31 C 6.0000 0 12.011 20.111032 -2.381993 5.844036
32 C 6.0000 0 12.011 17.835297 -2.600103 4.547978
33 C 6.0000 0 12.011 15.649363 -3.941576 5.736929
34 C 6.0000 0 12.011 22.261069 -1.096196 4.771593
35 C 6.0000 0 12.011 22.107168 0.028536 2.364992
36 C 6.0000 0 12.011 24.588122 -0.942738 6.091274
37 C 6.0000 0 12.011 26.705470 0.159855 4.918451
38 C 6.0000 0 12.011 29.006280 0.487974 6.320690
39 C 6.0000 0 12.011 29.095394 -0.206608 8.900189
40 C 6.0000 0 12.011 26.958165 -1.427919 10.034177
41 C 6.0000 0 12.011 24.751029 -1.792761 8.645338
42 C 6.0000 0 12.011 22.578812 -2.925077 9.783547
43 H 1.0000 0 1.008 9.476300 -4.957578 9.684372
44 H 1.0000 0 1.008 9.232279 -3.629367 5.179506
45 H 1.0000 0 1.008 13.662895 -0.599184 5.826273
46 H 1.0000 0 1.008 11.195375 -1.616041 1.661938
47 H 1.0000 0 1.008 13.598779 -3.886599 1.151005
48 H 1.0000 0 1.008 14.518517 1.751303 1.770339
49 H 1.0000 0 1.008 15.310404 -0.362713 -0.684941
50 H 1.0000 0 1.008 18.005713 0.267242 -2.583473
51 H 1.0000 0 1.008 21.044828 -1.045733 -2.776576
52 H 1.0000 0 1.008 20.835230 3.819594 -3.647186
53 H 1.0000 0 1.008 20.049839 4.093641 -0.413276
54 H 1.0000 0 1.008 24.739727 1.614628 -2.705276
55 H 1.0000 0 1.008 24.728342 4.520421 -1.093863
56 H 1.0000 0 1.008 28.178453 4.249847 0.833502
57 H 1.0000 0 1.008 28.947682 1.474201 -0.808873
58 H 1.0000 0 1.008 32.515962 0.787039 1.487966
59 H 1.0000 0 1.008 32.209184 3.997421 2.241000
60 H 1.0000 0 1.008 35.054845 2.474386 5.663563
61 H 1.0000 0 1.008 35.119008 1.518911 10.214727
62 H 1.0000 0 1.008 30.807646 1.566315 14.078170
63 H 1.0000 0 1.008 33.284113 -0.621038 13.691821
64 H 1.0000 0 1.008 30.560425 -4.141456 13.622451
65 H 1.0000 0 1.008 29.240317 -2.189919 15.972385
66 H 1.0000 0 1.008 25.208115 -4.210773 15.546351
67 H 1.0000 0 1.008 20.697284 -4.990685 15.602748
68 H 1.0000 0 1.008 16.064073 -5.406142 15.743399
69 H 1.0000 0 1.008 11.927694 -4.937804 13.622424
70 H 1.0000 0 1.008 15.665287 -5.903497 5.039436
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:48.377
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.42877393499640
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4541592 -0.108454E+03 0.117E-01 1.48 0.0 T
2 -108.4541615 -0.228745E-05 0.691E-02 1.47 1.0 T
3 -108.4541058 0.557266E-04 0.243E-02 1.48 1.0 T
4 -108.4541657 -0.599562E-04 0.315E-03 1.48 3.8 T
5 -108.4541663 -0.577328E-06 0.118E-03 1.47 10.1 T
6 -108.4541663 -0.354886E-07 0.656E-04 1.47 18.1 T
7 -108.4541663 -0.113878E-07 0.283E-04 1.47 42.0 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6502619 -17.6945
... ... ... ...
94 2.0000 -0.3847145 -10.4686
95 2.0000 -0.3810883 -10.3699
96 2.0000 -0.3771311 -10.2623
97 2.0000 -0.3667508 -9.9798
98 2.0000 -0.3646745 -9.9233
99 2.0000 -0.3574787 -9.7275
100 2.0000 -0.3337110 -9.0807 (HOMO)
101 -0.2795083 -7.6058 (LUMO)
102 -0.2449134 -6.6644
103 -0.2405606 -6.5460
104 -0.2303531 -6.2682
105 -0.2199089 -5.9840
... ... ...
200 0.7543826 20.5278
-------------------------------------------------------------
HL-Gap 0.0542027 Eh 1.4749 eV
Fermi-level -0.3066097 Eh -8.3433 eV
SCC (total) 0 d, 0 h, 0 min, 0.149 sec
SCC setup ... 0 min, 0.001 sec ( 0.427%)
Dispersion ... 0 min, 0.002 sec ( 1.044%)
classical contributions ... 0 min, 0.000 sec ( 0.243%)
integral evaluation ... 0 min, 0.021 sec ( 14.032%)
iterations ... 0 min, 0.047 sec ( 31.337%)
molecular gradient ... 0 min, 0.078 sec ( 52.324%)
printout ... 0 min, 0.001 sec ( 0.583%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.531869748901 Eh ::
:: gradient norm 0.111265936334 Eh/a0 ::
:: HOMO-LUMO gap 1.474931559472 eV ::
::.................................................::
:: SCC energy -108.454166342023 Eh ::
:: -> isotropic ES 0.005747501340 Eh ::
:: -> anisotropic ES 0.012364441634 Eh ::
:: -> anisotropic XC 0.047431474065 Eh ::
:: -> dispersion -0.113368575125 Eh ::
:: repulsion energy 1.922441799156 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.531869748901 Eh |
| GRADIENT NORM 0.111265936334 Eh/α |
| HOMO-LUMO GAP 1.474931559472 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:48.554
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.177 sec
* cpu-time: 0 d, 0 h, 0 min, 0.177 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.149 sec
* cpu-time: 0 d, 0 h, 0 min, 0.148 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.531869748900
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.531869749 Eh
Current gradient norm .... 0.111265936 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 .... 0.017754327
Lowest eigenvalues of augmented Hessian:
-1.532600403 -0.016095182 0.000190750 0.006791356 0.009866248
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.948443899
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0546682154 RMS(Int)= 0.3874010621
Iter 1: RMS(Cart)= 0.0011669158 RMS(Int)= 0.0003939225
Iter 2: RMS(Cart)= 0.0000490515 RMS(Int)= 0.0000163311
Iter 3: RMS(Cart)= 0.0000027742 RMS(Int)= 0.0000010234
Iter 4: RMS(Cart)= 0.0000001421 RMS(Int)= 0.0000000577
Iter 5: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000033
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0050953771 0.0000050000 NO
RMS gradient 0.0029881918 0.0001000000 NO
MAX gradient 0.0326654488 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0859556516 0.0040000000 NO
........................................................
Max(Bonds) 0.0040 Max(Angles) 0.80
Max(Dihed) 4.92 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) 1.3353 0.004646 0.0003 1.3356
2. B(C 2,C 1) 1.4982 0.002618 0.0001 1.4983
3. B(C 3,C 2) 1.5201 0.001507 -0.0007 1.5194
4. B(C 4,C 3) 1.5290 0.006192 0.0003 1.5293
5. B(C 5,C 4) 1.5354 0.002471 0.0003 1.5357
6. B(C 6,C 5) 1.3515 -0.032665 -0.0030 1.3485
7. B(C 7,C 6) 1.5205 0.004332 0.0000 1.5205
8. B(C 8,C 7) 1.5318 0.004096 0.0002 1.5320
9. B(C 9,C 8) 1.5259 0.002775 -0.0015 1.5243
10. B(C 10,C 9) 1.5061 0.001344 0.0005 1.5066
11. B(C 11,C 10) 1.3744 -0.002739 -0.0020 1.3724
12. B(C 12,C 11) 1.5032 -0.001036 -0.0003 1.5028
13. B(C 13,C 12) 1.5281 -0.000154 0.0003 1.5284
14. B(C 14,C 13) 1.4995 0.000291 0.0002 1.4997
15. B(C 15,C 14) 1.3784 0.000574 -0.0003 1.3781
16. B(C 16,C 15) 1.3889 -0.000169 0.0008 1.3897
17. B(C 17,C 16) 1.3775 0.001571 -0.0006 1.3769
18. B(C 18,C 17) 1.5005 -0.000048 -0.0001 1.5004
19. B(C 19,C 18) 1.5237 -0.000012 -0.0004 1.5232
20. B(C 20,C 19) 1.5013 0.000621 -0.0002 1.5010
21. B(C 21,C 20) 1.3593 0.001291 -0.0005 1.3588
22. B(C 22,C 21) 1.4215 0.002223 0.0008 1.4223
23. B(C 23,C 22) 1.3870 0.002039 -0.0000 1.3870
24. B(C 24,C 23) 1.3963 0.001925 0.0004 1.3967
25. B(C 25,C 24) 1.4177 0.002575 0.0003 1.4180
26. B(C 26,C 25) 1.3627 0.002995 0.0001 1.3628
27. B(C 27,C 26) 1.4139 0.000946 0.0007 1.4146
28. B(C 27,C 0) 1.4560 0.000787 0.0002 1.4563
29. B(C 28,C 27) 1.3783 -0.003856 -0.0013 1.3770
30. B(C 29,C 28) 1.4142 0.004458 0.0004 1.4146
31. B(C 29,C 24) 1.4234 -0.001036 -0.0004 1.4230
32. B(C 30,C 29) 1.4135 -0.002196 -0.0009 1.4126
33. B(C 31,C 30) 1.4585 0.007095 0.0032 1.4617
34. B(C 32,C 31) 1.3907 -0.011187 -0.0014 1.3893
35. B(C 32,C 5) 1.4282 0.005449 0.0035 1.4316
36. B(C 33,C 32) 1.4959 -0.008535 -0.0012 1.4947
37. B(C 33,C 28) 1.5021 -0.001684 -0.0011 1.5010
38. B(C 33,C 2) 1.5231 -0.001736 0.0001 1.5231
39. B(C 34,C 31) 1.4421 0.012760 -0.0018 1.4402
40. B(C 35,C 34) 1.4081 -0.005854 -0.0013 1.4068
41. B(C 35,C 10) 1.4101 -0.006609 0.0012 1.4114
42. B(C 35,C 6) 1.4269 0.002712 0.0040 1.4309
43. B(C 36,C 34) 1.4180 -0.001668 0.0018 1.4198
44. B(C 37,C 36) 1.4075 0.000266 -0.0015 1.4060
45. B(C 37,C 11) 1.4167 -0.000745 0.0012 1.4179
46. B(C 38,C 37) 1.4364 0.000060 -0.0010 1.4354
47. B(C 38,C 14) 1.4051 0.000085 0.0003 1.4054
48. B(C 39,C 38) 1.4144 -0.000969 -0.0001 1.4143
49. B(C 39,C 17) 1.4069 -0.000162 0.0006 1.4075
50. B(C 40,C 39) 1.4342 0.002697 -0.0008 1.4333
51. B(C 40,C 20) 1.4274 0.001463 0.0011 1.4285
52. B(C 41,C 40) 1.3934 -0.002681 -0.0004 1.3930
53. B(C 41,C 36) 1.4270 0.001087 -0.0004 1.4267
54. B(C 42,C 41) 1.4294 0.005149 0.0001 1.4295
55. B(C 42,C 30) 1.3988 -0.001566 -0.0012 1.3976
56. B(C 42,C 22) 1.4265 0.000222 0.0002 1.4267
57. B(H 43,C 0) 1.0800 0.000184 -0.0001 1.0800
58. B(H 44,C 1) 1.0797 0.000114 0.0001 1.0797
59. B(H 45,C 2) 1.1061 0.000623 -0.0003 1.1059
60. B(H 46,C 3) 1.0927 -0.000046 0.0001 1.0928
61. B(H 47,C 3) 1.0927 0.000221 -0.0001 1.0926
62. B(H 48,C 4) 1.0849 -0.000274 0.0001 1.0851
63. B(H 49,C 4) 1.0890 -0.001174 0.0005 1.0895
64. B(H 50,C 7) 1.0878 0.000409 -0.0002 1.0876
65. B(H 51,C 7) 1.0904 0.000033 0.0001 1.0905
66. B(H 52,C 8) 1.0938 0.000675 -0.0001 1.0937
67. B(H 53,C 8) 1.0911 -0.000196 -0.0000 1.0911
68. B(H 54,C 9) 1.1004 0.000961 -0.0002 1.1003
69. B(H 55,C 9) 1.0914 0.000146 0.0002 1.0916
70. B(H 56,C 12) 1.0951 0.000073 -0.0001 1.0950
71. B(H 57,C 12) 1.0944 0.000288 0.0002 1.0946
72. B(H 58,C 13) 1.0958 0.000055 -0.0003 1.0955
73. B(H 59,C 13) 1.0936 0.000135 0.0001 1.0937
74. B(H 60,C 15) 1.0815 0.000246 0.0000 1.0815
75. B(H 61,C 16) 1.0810 0.000128 -0.0000 1.0810
76. B(H 62,C 18) 1.0959 0.000106 0.0000 1.0959
77. B(H 63,C 18) 1.0930 0.000058 -0.0001 1.0929
78. B(H 64,C 19) 1.0966 0.000163 0.0000 1.0966
79. B(H 65,C 19) 1.0921 -0.000146 -0.0000 1.0920
80. B(H 66,C 21) 1.0817 0.000157 0.0000 1.0817
81. B(H 67,C 23) 1.0811 0.000044 0.0001 1.0812
82. B(H 68,C 25) 1.0804 -0.000117 0.0000 1.0804
83. B(H 69,C 26) 1.0806 0.000059 -0.0000 1.0806
84. B(H 70,C 33) 1.1019 -0.000632 0.0002 1.1021
85. A(C 1,C 0,C 27) 119.93 -0.002180 -0.01 119.91
86. A(C 27,C 0,H 43) 117.89 0.001015 -0.02 117.87
87. A(C 1,C 0,H 43) 122.18 0.001173 0.03 122.21
88. A(C 0,C 1,C 2) 119.02 0.000219 0.08 119.10
89. A(C 0,C 1,H 44) 122.32 -0.000214 -0.03 122.28
90. A(C 2,C 1,H 44) 118.65 -0.000010 -0.07 118.59
91. A(C 33,C 2,H 45) 101.86 -0.000108 0.35 102.21
92. A(C 3,C 2,C 33) 110.76 0.001332 -0.63 110.13
93. A(C 1,C 2,H 45) 108.27 0.001213 -0.11 108.17
94. A(C 1,C 2,C 33) 111.83 -0.001838 0.18 112.01
95. A(C 1,C 2,C 3) 115.95 0.001961 0.11 116.06
96. A(C 3,C 2,H 45) 107.05 -0.002906 0.15 107.21
97. A(C 2,C 3,C 4) 108.73 0.002589 0.19 108.92
98. A(C 4,C 3,H 46) 113.05 -0.001176 -0.34 112.71
99. A(C 2,C 3,H 47) 111.85 0.000557 -0.22 111.62
100. A(C 4,C 3,H 47) 106.59 -0.000580 0.16 106.76
101. A(C 2,C 3,H 46) 108.45 -0.001918 0.25 108.70
102. A(H 46,C 3,H 47) 108.22 0.000557 -0.06 108.16
103. A(C 3,C 4,H 48) 113.44 0.001498 -0.12 113.32
104. A(C 3,C 4,H 49) 106.75 0.001456 -0.70 106.05
105. A(C 5,C 4,H 48) 115.16 0.007626 -0.49 114.67
106. A(C 3,C 4,C 5) 108.41 -0.006302 0.80 109.21
107. A(H 48,C 4,H 49) 108.56 0.000219 -0.03 108.53
108. A(C 5,C 4,H 49) 103.76 -0.005357 0.43 104.20
109. A(C 4,C 5,C 6) 119.08 -0.007256 -0.19 118.89
110. A(C 4,C 5,C 32) 120.60 -0.004608 -0.73 119.87
111. A(C 6,C 5,C 32) 119.58 0.011470 0.43 120.01
112. A(C 7,C 6,C 35) 113.44 -0.003306 -0.30 113.14
113. A(C 5,C 6,C 35) 120.07 0.005926 -0.09 119.97
114. A(C 5,C 6,C 7) 125.68 -0.003125 0.03 125.70
115. A(C 6,C 7,H 51) 111.86 0.005571 -0.46 111.40
116. A(C 8,C 7,H 50) 110.51 0.000961 -0.12 110.39
117. A(C 6,C 7,H 50) 112.55 -0.000460 0.18 112.72
118. A(C 6,C 7,C 8) 104.77 -0.005591 0.43 105.20
119. A(H 50,C 7,H 51) 107.34 -0.001565 0.08 107.42
120. A(C 8,C 7,H 51) 109.83 0.001179 -0.14 109.69
121. A(C 7,C 8,C 9) 107.61 0.002080 -0.22 107.40
122. A(C 9,C 8,H 52) 109.03 -0.001493 0.23 109.26
123. A(C 7,C 8,H 52) 112.87 -0.000839 0.06 112.93
124. A(C 9,C 8,H 53) 111.22 0.000424 -0.09 111.14
125. A(H 52,C 8,H 53) 107.95 0.000155 -0.02 107.93
126. A(C 7,C 8,H 53) 108.19 -0.000313 0.03 108.23
127. A(C 8,C 9,H 55) 110.64 0.001102 0.02 110.65
128. A(C 10,C 9,H 55) 112.56 0.001217 -0.13 112.43
129. A(C 8,C 9,C 10) 111.61 -0.001080 -0.26 111.35
130. A(C 10,C 9,H 54) 107.23 0.000080 0.21 107.45
131. A(C 8,C 9,H 54) 107.82 -0.001219 0.22 108.04
132. A(H 54,C 9,H 55) 106.68 -0.000215 -0.04 106.64
133. A(C 11,C 10,C 35) 119.46 -0.002195 0.18 119.64
134. A(C 9,C 10,C 35) 118.09 -0.003501 0.09 118.17
135. A(C 9,C 10,C 11) 122.40 0.005616 -0.37 122.03
136. A(C 10,C 11,C 37) 119.55 -0.001214 -0.10 119.44
137. A(C 12,C 11,C 37) 121.70 0.001443 0.09 121.79
138. A(C 10,C 11,C 12) 116.80 -0.001230 0.16 116.96
139. A(H 56,C 12,H 57) 106.51 0.000125 -0.08 106.43
140. A(C 13,C 12,H 57) 108.48 -0.000384 0.14 108.62
141. A(C 11,C 12,C 13) 116.73 -0.000462 0.11 116.84
142. A(C 11,C 12,H 57) 108.67 0.000933 -0.21 108.46
143. A(C 13,C 12,H 56) 109.19 0.000613 -0.09 109.11
144. A(C 11,C 12,H 56) 106.79 -0.000772 0.11 106.90
145. A(C 12,C 13,C 14) 115.58 -0.000230 0.02 115.60
146. A(H 58,C 13,H 59) 106.35 -0.000030 -0.04 106.31
147. A(C 12,C 13,H 59) 108.67 -0.000277 0.03 108.70
148. A(C 14,C 13,H 59) 108.77 0.000470 -0.20 108.56
149. A(C 14,C 13,H 58) 107.12 -0.000118 0.14 107.25
150. A(C 12,C 13,H 58) 109.96 0.000208 0.05 110.01
151. A(C 13,C 14,C 15) 117.79 -0.000376 -0.04 117.75
152. A(C 15,C 14,C 38) 119.86 0.000098 -0.01 119.86
153. A(C 13,C 14,C 38) 122.33 0.000286 0.05 122.39
154. A(C 14,C 15,C 16) 120.94 -0.000388 0.04 120.98
155. A(C 16,C 15,H 60) 119.74 0.000417 -0.05 119.69
156. A(C 14,C 15,H 60) 119.30 -0.000035 0.00 119.30
157. A(C 15,C 16,H 61) 119.71 0.000165 -0.02 119.69
158. A(C 17,C 16,H 61) 119.76 0.000020 0.06 119.82
159. A(C 15,C 16,C 17) 120.52 -0.000186 -0.04 120.49
160. A(C 18,C 17,C 39) 121.01 0.000708 -0.27 120.74
161. A(C 16,C 17,C 39) 119.58 0.000192 -0.00 119.58
162. A(C 16,C 17,C 18) 119.37 -0.000897 0.26 119.63
163. A(C 19,C 18,H 62) 109.88 0.000301 -0.05 109.82
164. A(C 19,C 18,H 63) 109.34 -0.000061 0.12 109.46
165. A(H 62,C 18,H 63) 107.07 -0.000115 0.08 107.15
166. A(C 17,C 18,H 63) 108.84 -0.000160 0.19 109.02
167. A(C 17,C 18,H 62) 108.68 0.000242 0.03 108.71
168. A(C 17,C 18,C 19) 112.86 -0.000207 -0.34 112.52
169. A(C 20,C 19,H 65) 109.22 0.000078 0.15 109.37
170. A(C 20,C 19,H 64) 107.84 -0.000298 0.05 107.90
171. A(C 18,C 19,C 20) 113.47 0.000413 -0.34 113.13
172. A(C 18,C 19,H 64) 109.13 -0.000130 -0.02 109.12
173. A(H 64,C 19,H 65) 107.14 0.000040 0.08 107.22
174. A(C 18,C 19,H 65) 109.82 -0.000125 0.10 109.93
175. A(C 19,C 20,C 21) 119.61 -0.000579 0.30 119.91
176. A(C 21,C 20,C 40) 119.59 -0.000172 0.01 119.60
177. A(C 19,C 20,C 40) 120.72 0.000747 -0.31 120.41
178. A(C 20,C 21,C 22) 122.00 -0.000158 -0.03 121.97
179. A(C 22,C 21,H 66) 117.88 0.000220 -0.02 117.86
180. A(C 20,C 21,H 66) 120.12 -0.000062 0.06 120.18
181. A(C 21,C 22,C 23) 121.00 0.000071 0.07 121.07
182. A(C 23,C 22,C 42) 120.01 -0.000199 -0.04 119.97
183. A(C 21,C 22,C 42) 118.96 0.000114 -0.02 118.93
184. A(C 22,C 23,C 24) 120.92 -0.000299 0.01 120.93
185. A(C 24,C 23,H 67) 119.50 0.000216 -0.05 119.45
186. A(C 22,C 23,H 67) 119.53 0.000053 -0.02 119.51
187. A(C 23,C 24,C 29) 118.85 -0.001240 -0.07 118.79
188. A(C 23,C 24,C 25) 121.95 0.001730 0.14 122.09
189. A(C 25,C 24,C 29) 119.16 -0.000519 -0.06 119.10
190. A(C 24,C 25,C 26) 120.77 -0.000188 0.03 120.81
191. A(C 26,C 25,H 68) 120.88 0.000134 -0.01 120.87
192. A(C 24,C 25,H 68) 118.34 0.000046 -0.03 118.32
193. A(C 25,C 26,C 27) 120.51 -0.000410 0.01 120.52
194. A(C 27,C 26,H 69) 118.62 -0.000096 -0.06 118.56
195. A(C 25,C 26,H 69) 120.87 0.000510 0.04 120.91
196. A(C 26,C 27,C 28) 119.52 0.000293 -0.03 119.49
197. A(C 0,C 27,C 28) 119.92 -0.000630 0.03 119.95
198. A(C 0,C 27,C 26) 120.44 0.000366 -0.04 120.40
199. A(C 29,C 28,C 33) 118.68 -0.003789 -0.28 118.40
200. A(C 27,C 28,C 33) 120.10 0.002854 0.22 120.32
201. A(C 27,C 28,C 29) 121.20 0.000972 0.06 121.26
202. A(C 28,C 29,C 30) 120.93 -0.000754 -0.05 120.87
203. A(C 24,C 29,C 30) 120.52 0.000976 0.05 120.57
204. A(C 24,C 29,C 28) 118.29 -0.000365 0.04 118.33
205. A(C 31,C 30,C 42) 120.16 -0.001042 0.07 120.23
206. A(C 29,C 30,C 42) 119.18 0.001395 0.01 119.19
207. A(C 29,C 30,C 31) 119.93 -0.000419 -0.06 119.88
208. A(C 32,C 31,C 34) 121.89 0.003235 0.02 121.91
209. A(C 30,C 31,C 34) 117.46 -0.001559 -0.06 117.40
210. A(C 30,C 31,C 32) 120.36 -0.001719 0.03 120.40
211. A(C 31,C 32,C 33) 120.10 0.003402 -0.39 119.72
212. A(C 5,C 32,C 33) 124.97 0.010916 0.29 125.26
213. A(C 5,C 32,C 31) 113.21 -0.015221 0.38 113.59
214. A(C 28,C 33,C 32) 114.69 0.003179 0.14 114.83
215. A(C 2,C 33,C 32) 106.83 -0.005289 0.14 106.96
216. A(C 2,C 33,C 28) 107.82 -0.000885 0.19 108.01
217. A(C 32,C 33,H 70) 107.48 -0.001025 -0.17 107.31
218. A(C 28,C 33,H 70) 106.71 0.000321 -0.12 106.59
219. A(C 2,C 33,H 70) 113.50 0.004041 -0.17 113.33
220. A(C 35,C 34,C 36) 118.13 -0.002733 0.14 118.27
221. A(C 31,C 34,C 36) 121.22 -0.000651 -0.02 121.20
222. A(C 31,C 34,C 35) 120.65 0.003391 -0.12 120.52
223. A(C 10,C 35,C 34) 121.39 0.006077 -0.34 121.06
224. A(C 6,C 35,C 34) 114.40 -0.013172 0.52 114.92
225. A(C 6,C 35,C 10) 123.65 0.006860 -0.04 123.61
226. A(C 37,C 36,C 41) 120.01 0.000495 -0.09 119.93
227. A(C 34,C 36,C 41) 120.06 0.000722 0.07 120.13
228. A(C 34,C 36,C 37) 119.86 -0.001295 0.03 119.89
229. A(C 36,C 37,C 38) 119.81 0.000293 0.13 119.94
230. A(C 11,C 37,C 38) 120.20 -0.000926 -0.08 120.12
231. A(C 11,C 37,C 36) 119.99 0.000642 -0.05 119.94
232. A(C 37,C 38,C 39) 119.70 -0.000571 -0.03 119.66
233. A(C 14,C 38,C 39) 119.00 0.000570 -0.03 118.97
234. A(C 14,C 38,C 37) 121.30 -0.000004 0.07 121.37
235. A(C 38,C 39,C 40) 119.64 -0.000132 -0.05 119.60
236. A(C 17,C 39,C 40) 120.48 0.000412 0.03 120.51
237. A(C 17,C 39,C 38) 119.86 -0.000288 0.03 119.89
238. A(C 39,C 40,C 41) 120.18 0.000928 0.04 120.22
239. A(C 20,C 40,C 41) 119.95 0.000789 0.01 119.96
240. A(C 20,C 40,C 39) 119.80 -0.001725 -0.03 119.76
241. A(C 40,C 41,C 42) 120.66 0.000161 -0.05 120.61
242. A(C 36,C 41,C 42) 118.86 0.000809 0.03 118.88
243. A(C 36,C 41,C 40) 120.43 -0.001002 0.02 120.46
244. A(C 30,C 42,C 41) 121.79 0.001554 -0.05 121.74
245. A(C 22,C 42,C 41) 118.34 -0.000799 0.04 118.38
246. A(C 22,C 42,C 30) 119.82 -0.000770 0.01 119.83
247. D(C 2,C 1,C 0,C 27) -5.24 -0.000052 -0.36 -5.60
248. D(H 44,C 1,C 0,C 27) 175.34 0.000545 0.09 175.43
249. D(H 44,C 1,C 0,H 43) -4.21 -0.000660 0.36 -3.85
250. D(C 2,C 1,C 0,H 43) 175.21 -0.001258 -0.09 175.12
251. D(C 3,C 2,C 1,H 44) -12.67 0.002990 -1.34 -14.01
252. D(C 33,C 2,C 1,C 0) 39.59 0.001632 -0.27 39.32
253. D(C 33,C 2,C 1,H 44) -140.96 0.001055 -0.70 -141.67
254. D(H 45,C 2,C 1,H 44) 107.61 0.001446 -1.15 106.45
255. D(H 45,C 2,C 1,C 0) -71.84 0.002023 -0.72 -72.56
256. D(C 3,C 2,C 1,C 0) 167.89 0.003567 -0.91 166.98
257. D(H 46,C 3,C 2,C 33) 163.39 -0.003201 0.14 163.52
258. D(C 4,C 3,C 2,C 33) -73.31 -0.004230 -0.00 -73.31
259. D(C 4,C 3,C 2,C 1) 157.88 -0.004586 0.23 158.11
260. D(H 47,C 3,C 2,C 33) 44.13 -0.002988 0.19 44.32
261. D(H 46,C 3,C 2,C 1) 34.58 -0.003557 0.37 34.94
262. D(H 47,C 3,C 2,H 45) 154.38 -0.003996 0.37 154.76
263. D(C 4,C 3,C 2,H 45) 36.94 -0.005238 0.18 37.13
264. D(H 47,C 3,C 2,C 1) -84.68 -0.003345 0.42 -84.26
265. D(H 46,C 3,C 2,H 45) -86.36 -0.004209 0.32 -86.04
266. D(H 48,C 4,C 3,C 2) -76.32 -0.002430 -0.89 -77.20
267. D(C 5,C 4,C 3,C 2) 52.93 0.003742 -0.96 51.97
268. D(H 48,C 4,C 3,H 47) 162.95 -0.004180 -0.82 162.14
269. D(H 49,C 4,C 3,C 2) 164.16 -0.004561 -0.34 163.82
270. D(H 49,C 4,C 3,H 46) -75.34 -0.005945 -0.10 -75.44
271. D(H 49,C 4,C 3,H 47) 43.43 -0.006311 -0.27 43.16
272. D(C 5,C 4,C 3,H 46) 173.43 0.002358 -0.72 172.71
273. D(C 5,C 4,C 3,H 47) -67.80 0.001992 -0.89 -68.69
274. D(H 48,C 4,C 3,H 46) 44.18 -0.003814 -0.64 43.54
275. D(C 6,C 5,C 4,H 48) -84.28 -0.000701 0.75 -83.53
276. D(C 6,C 5,C 4,H 49) 34.21 0.000063 0.71 34.93
277. D(C 6,C 5,C 4,C 3) 147.43 -0.003374 0.58 148.01
278. D(C 32,C 5,C 4,H 48) 105.61 0.000770 2.43 108.04
279. D(C 32,C 5,C 4,H 49) -135.89 0.001535 2.39 -133.50
280. D(C 32,C 5,C 4,C 3) -22.67 -0.001903 2.26 -20.41
281. D(C 35,C 6,C 5,C 4) 150.35 -0.010931 3.88 154.23
282. D(C 35,C 6,C 5,C 32) -39.44 -0.013981 2.08 -37.36
283. D(C 7,C 6,C 5,C 4) -18.62 -0.007253 4.92 -13.70
284. D(C 7,C 6,C 5,C 32) 151.58 -0.010304 3.13 154.72
285. D(H 51,C 7,C 6,C 35) 69.76 -0.000178 0.55 70.31
286. D(H 50,C 7,C 6,C 5) 0.32 -0.001072 -0.56 -0.24
287. D(C 8,C 7,C 6,C 35) -49.17 -0.001127 0.70 -48.47
288. D(C 8,C 7,C 6,C 5) 120.44 -0.003696 -0.31 120.13
289. D(H 51,C 7,C 6,C 5) -120.63 -0.002748 -0.45 -121.09
290. D(H 50,C 7,C 6,C 35) -169.29 0.001497 0.44 -168.84
291. D(H 53,C 8,C 7,H 51) -168.33 -0.002517 0.91 -167.41
292. D(H 53,C 8,C 7,H 50) 73.43 -0.001908 0.98 74.41
293. D(H 52,C 8,C 7,H 51) 72.29 -0.001985 0.88 73.17
294. D(H 52,C 8,C 7,C 6) -167.42 0.002010 0.51 -166.90
295. D(H 52,C 8,C 7,H 50) -45.95 -0.001377 0.95 -45.00
296. D(C 9,C 8,C 7,H 51) -48.05 -0.001010 0.71 -47.34
297. D(H 53,C 8,C 7,C 6) -48.04 0.001478 0.55 -47.49
298. D(C 9,C 8,C 7,H 50) -166.30 -0.000402 0.78 -165.52
299. D(C 9,C 8,C 7,C 6) 72.24 0.002985 0.34 72.58
300. D(H 55,C 9,C 8,H 53) -58.58 -0.001966 -0.74 -59.31
301. D(H 55,C 9,C 8,C 7) -176.92 -0.003101 -0.60 -177.51
302. D(H 55,C 9,C 8,H 52) 60.34 -0.002463 -0.66 59.68
303. D(H 54,C 9,C 8,H 52) -55.97 -0.002100 -0.75 -56.71
304. D(H 54,C 9,C 8,H 53) -174.89 -0.001603 -0.82 -175.70
305. D(C 10,C 9,C 8,H 53) 67.60 -0.000338 -1.08 66.52
306. D(H 54,C 9,C 8,C 7) 66.77 -0.002738 -0.68 66.10
307. D(C 10,C 9,C 8,H 52) -173.49 -0.000835 -1.01 -174.49
308. D(C 10,C 9,C 8,C 7) -50.74 -0.001473 -0.94 -51.68
309. D(C 11,C 10,C 9,C 8) -171.11 -0.001458 0.84 -170.27
310. D(C 11,C 10,C 9,H 54) 71.02 0.000576 0.56 71.58
311. D(C 35,C 10,C 9,H 55) 131.41 -0.002016 0.82 132.23
312. D(C 35,C 10,C 9,C 8) 6.30 -0.003581 1.10 7.40
313. D(C 11,C 10,C 9,H 55) -46.00 0.000106 0.56 -45.44
314. D(C 35,C 10,C 9,H 54) -111.57 -0.001547 0.82 -110.75
315. D(C 37,C 11,C 10,C 35) -14.62 -0.002078 0.15 -14.47
316. D(C 37,C 11,C 10,C 9) 162.76 -0.004258 0.36 163.11
317. D(C 12,C 11,C 10,C 35) -178.99 0.001598 -0.97 -179.96
318. D(C 12,C 11,C 10,C 9) -1.62 -0.000581 -0.77 -2.38
319. D(H 57,C 12,C 11,C 37) 136.07 0.000690 -0.86 135.20
320. D(H 57,C 12,C 11,C 10) -59.92 -0.003528 0.28 -59.64
321. D(H 56,C 12,C 11,C 37) -109.39 0.000895 -1.01 -110.40
322. D(H 56,C 12,C 11,C 10) 54.62 -0.003323 0.13 54.76
323. D(C 13,C 12,C 11,C 37) 13.05 0.000775 -0.96 12.09
324. D(C 13,C 12,C 11,C 10) 177.07 -0.003443 0.18 177.25
325. D(H 59,C 13,C 12,H 56) -18.64 -0.000517 1.48 -17.16
326. D(H 58,C 13,C 12,H 57) -18.97 -0.000170 1.41 -17.56
327. D(H 58,C 13,C 12,H 56) -134.67 -0.000438 1.48 -133.19
328. D(H 58,C 13,C 12,C 11) 104.14 0.000425 1.32 105.47
329. D(H 59,C 13,C 12,C 11) -139.82 0.000347 1.32 -138.50
330. D(C 14,C 13,C 12,H 57) -140.37 -0.000011 1.18 -139.19
331. D(C 14,C 13,C 12,H 56) 103.92 -0.000279 1.25 105.18
332. D(H 59,C 13,C 12,H 57) 97.06 -0.000248 1.41 98.47
333. D(C 14,C 13,C 12,C 11) -17.26 0.000584 1.09 -16.17
334. D(C 38,C 14,C 13,H 58) -110.85 -0.001365 -0.95 -111.80
335. D(C 38,C 14,C 13,H 59) 134.58 -0.001501 -0.88 133.71
336. D(C 15,C 14,C 13,H 58) 68.09 -0.000901 -0.63 67.46
337. D(C 15,C 14,C 13,H 59) -46.47 -0.001038 -0.56 -47.03
338. D(C 38,C 14,C 13,C 12) 12.07 -0.001342 -0.77 11.30
339. D(C 15,C 14,C 13,C 12) -168.99 -0.000878 -0.45 -169.44
340. D(H 60,C 15,C 14,C 38) 179.01 0.000083 -0.05 178.96
341. D(H 60,C 15,C 14,C 13) 0.04 -0.000371 -0.36 -0.32
342. D(C 16,C 15,C 14,C 38) -2.85 -0.000136 -0.16 -3.00
343. D(C 16,C 15,C 14,C 13) 178.19 -0.000590 -0.47 177.72
344. D(H 61,C 16,C 15,C 14) -177.83 -0.000090 0.18 -177.66
345. D(C 17,C 16,C 15,H 60) -178.93 -0.000206 -0.14 -179.07
346. D(C 17,C 16,C 15,C 14) 2.93 0.000022 -0.04 2.90
347. D(H 61,C 16,C 15,H 60) 0.30 -0.000319 0.07 0.37
348. D(C 39,C 17,C 16,H 61) -178.38 0.000156 0.01 -178.37
349. D(C 39,C 17,C 16,C 15) 0.86 0.000044 0.22 1.08
350. D(C 18,C 17,C 16,H 61) 3.97 0.000076 0.15 4.12
351. D(C 18,C 17,C 16,C 15) -176.79 -0.000036 0.36 -176.43
352. D(H 63,C 18,C 17,C 39) 152.81 -0.000513 1.40 154.20
353. D(H 62,C 18,C 17,C 39) -90.91 -0.000604 1.61 -89.30
354. D(H 62,C 18,C 17,C 16) 86.70 -0.000537 1.47 88.18
355. D(H 63,C 18,C 17,C 16) -29.58 -0.000445 1.26 -28.32
356. D(C 19,C 18,C 17,C 39) 31.23 -0.000186 1.34 32.57
357. D(C 19,C 18,C 17,C 16) -151.15 -0.000119 1.20 -149.95
358. D(H 65,C 19,C 18,H 63) 76.80 0.000706 -2.46 74.34
359. D(H 65,C 19,C 18,C 17) -161.91 0.000322 -2.36 -164.28
360. D(H 64,C 19,C 18,H 63) -40.37 0.000806 -2.61 -42.98
361. D(H 64,C 19,C 18,H 62) -157.61 0.000807 -2.75 -160.36
362. D(H 64,C 19,C 18,C 17) 80.92 0.000422 -2.51 78.41
363. D(C 20,C 19,C 18,H 63) -160.65 0.001006 -2.44 -163.08
364. D(H 65,C 19,C 18,H 62) -40.44 0.000707 -2.60 -43.04
365. D(C 20,C 19,C 18,H 62) 82.11 0.001006 -2.57 79.54
366. D(C 20,C 19,C 18,C 17) -39.36 0.000621 -2.34 -41.70
367. D(C 40,C 20,C 19,H 65) 151.23 -0.000125 2.10 153.33
368. D(C 40,C 20,C 19,H 64) -92.66 -0.000199 2.31 -90.35
369. D(C 40,C 20,C 19,C 18) 28.34 -0.000309 2.10 30.45
370. D(C 21,C 20,C 19,H 65) -32.02 -0.000207 2.11 -29.90
371. D(C 21,C 20,C 19,H 64) 84.09 -0.000282 2.32 86.41
372. D(C 21,C 20,C 19,C 18) -154.90 -0.000391 2.11 -152.79
373. D(C 22,C 21,C 20,C 19) -177.49 -0.000567 0.49 -177.00
374. D(H 66,C 21,C 20,C 40) 179.39 -0.000458 0.35 179.74
375. D(H 66,C 21,C 20,C 19) 2.60 -0.000407 0.36 2.95
376. D(C 22,C 21,C 20,C 40) -0.70 -0.000617 0.49 -0.21
377. D(C 42,C 22,C 21,H 66) -173.67 0.000475 0.28 -173.39
378. D(C 42,C 22,C 21,C 20) 6.42 0.000632 0.15 6.57
379. D(C 23,C 22,C 21,H 66) 8.45 0.000887 0.02 8.47
380. D(C 23,C 22,C 21,C 20) -171.46 0.001044 -0.11 -171.57
381. D(H 67,C 23,C 22,C 42) -179.28 0.000049 -0.25 -179.53
382. D(H 67,C 23,C 22,C 21) -1.42 -0.000361 0.02 -1.40
383. D(C 24,C 23,C 22,C 42) -1.69 -0.000768 0.50 -1.19
384. D(C 24,C 23,C 22,C 21) 176.17 -0.001177 0.77 176.94
385. D(C 29,C 24,C 23,H 67) -174.80 0.000205 0.57 -174.23
386. D(C 29,C 24,C 23,C 22) 7.61 0.001025 -0.16 7.45
387. D(C 25,C 24,C 23,H 67) 7.47 0.001076 0.16 7.62
388. D(C 25,C 24,C 23,C 22) -170.12 0.001896 -0.58 -170.70
389. D(H 68,C 25,C 24,C 29) 177.06 -0.000588 0.38 177.44
390. D(H 68,C 25,C 24,C 23) -5.21 -0.001477 0.79 -4.42
391. D(C 26,C 25,C 24,C 29) -3.76 -0.001281 0.54 -3.22
392. D(C 26,C 25,C 24,C 23) 173.97 -0.002170 0.95 174.93
393. D(H 69,C 26,C 25,H 68) 3.93 0.000779 -0.13 3.80
394. D(H 69,C 26,C 25,C 24) -175.23 0.001491 -0.30 -175.53
395. D(C 27,C 26,C 25,H 68) -175.22 0.000428 -0.01 -175.23
396. D(C 27,C 26,C 25,C 24) 5.62 0.001139 -0.18 5.44
397. D(C 28,C 27,C 26,H 69) -179.98 -0.000036 -0.27 -180.25
398. D(C 28,C 27,C 26,C 25) -0.81 0.000313 -0.38 -1.20
399. D(C 0,C 27,C 26,H 69) -3.89 0.000425 -0.58 -4.47
400. D(C 0,C 27,C 26,C 25) 175.27 0.000774 -0.69 174.58
401. D(C 28,C 27,C 0,H 43) 165.39 0.000318 0.17 165.56
402. D(C 28,C 27,C 0,C 1) -14.19 -0.000837 0.44 -13.75
403. D(C 26,C 27,C 0,H 43) -10.68 -0.000180 0.49 -10.20
404. D(C 26,C 27,C 0,C 1) 169.74 -0.001336 0.75 170.49
405. D(C 33,C 28,C 27,C 26) 172.79 0.000330 -0.13 172.66
406. D(C 33,C 28,C 27,C 0) -3.32 -0.000167 0.21 -3.11
407. D(C 29,C 28,C 27,C 26) -5.89 -0.001540 0.58 -5.31
408. D(C 29,C 28,C 27,C 0) 178.00 -0.002038 0.91 178.91
409. D(C 30,C 29,C 28,C 33) 14.70 0.000968 0.08 14.78
410. D(C 30,C 29,C 28,C 27) -166.60 0.002897 -0.60 -167.20
411. D(C 24,C 29,C 28,C 33) -171.12 -0.000581 0.47 -170.65
412. D(C 24,C 29,C 28,C 27) 7.58 0.001348 -0.21 7.37
413. D(C 30,C 29,C 24,C 25) 171.46 -0.001430 0.04 171.49
414. D(C 30,C 29,C 24,C 23) -6.34 -0.000637 -0.35 -6.69
415. D(C 28,C 29,C 24,C 25) -2.75 0.000216 -0.35 -3.10
416. D(C 28,C 29,C 24,C 23) 179.45 0.001010 -0.73 178.71
417. D(C 42,C 30,C 29,C 28) 173.17 -0.001849 0.90 174.07
418. D(C 42,C 30,C 29,C 24) -0.88 -0.000185 0.50 -0.38
419. D(C 31,C 30,C 29,C 28) 2.88 -0.001303 0.67 3.55
420. D(C 31,C 30,C 29,C 24) -171.18 0.000361 0.27 -170.90
421. D(C 34,C 31,C 30,C 42) -3.67 -0.000891 -0.23 -3.90
422. D(C 34,C 31,C 30,C 29) 166.53 -0.001203 -0.01 166.52
423. D(C 32,C 31,C 30,C 42) -177.64 -0.000641 -0.79 -178.42
424. D(C 32,C 31,C 30,C 29) -7.44 -0.000953 -0.57 -8.00
425. D(C 33,C 32,C 31,C 34) -179.76 0.002466 -0.85 -180.61
426. D(C 33,C 32,C 31,C 30) -6.06 0.001893 -0.30 -6.36
427. D(C 5,C 32,C 31,C 34) -13.95 0.000302 0.43 -13.52
428. D(C 5,C 32,C 31,C 30) 159.74 -0.000271 0.99 160.73
429. D(C 33,C 32,C 5,C 6) -162.07 0.003571 -0.17 -162.25
430. D(C 33,C 32,C 5,C 4) 7.99 0.000243 -1.96 6.03
431. D(C 31,C 32,C 5,C 6) 32.94 0.007383 -1.41 31.53
432. D(C 31,C 32,C 5,C 4) -157.01 0.004054 -3.19 -160.20
433. D(H 70,C 33,C 32,C 5) 99.97 0.004860 -0.12 99.86
434. D(C 28,C 33,C 32,C 31) 22.47 -0.000016 1.12 23.59
435. D(C 28,C 33,C 32,C 5) -141.57 0.006483 -0.33 -141.89
436. D(C 2,C 33,C 32,C 5) -22.16 0.003607 0.10 -22.07
437. D(H 70,C 33,C 28,C 29) 92.22 0.000260 -1.29 90.93
438. D(H 70,C 33,C 28,C 27) -86.49 -0.001623 -0.59 -87.08
439. D(C 32,C 33,C 28,C 29) -26.67 -0.000575 -1.06 -27.73
440. D(C 32,C 33,C 28,C 27) 154.62 -0.002459 -0.36 154.25
441. D(C 2,C 33,C 28,C 29) -145.51 0.004756 -1.46 -146.97
442. D(C 2,C 33,C 28,C 27) 35.77 0.002872 -0.76 35.01
443. D(H 70,C 33,C 2,H 45) -178.57 0.000719 0.80 -177.78
444. D(H 70,C 33,C 2,C 3) -64.99 -0.002123 0.89 -64.10
445. D(H 70,C 33,C 2,C 1) 66.01 0.000152 0.68 66.69
446. D(C 32,C 33,C 2,H 45) -60.30 -0.001684 0.56 -59.74
447. D(C 32,C 33,C 2,C 3) 53.28 -0.004526 0.65 53.93
448. D(C 2,C 33,C 32,C 31) 141.87 -0.002893 1.55 143.42
449. D(C 32,C 33,C 2,C 1) -175.72 -0.002251 0.45 -175.28
450. D(C 28,C 33,C 2,H 45) 63.45 -0.001498 0.93 64.38
451. D(C 28,C 33,C 2,C 3) 177.03 -0.004340 1.03 178.05
452. D(H 70,C 33,C 32,C 31) -95.99 -0.001640 1.33 -94.66
453. D(C 28,C 33,C 2,C 1) -51.97 -0.002065 0.82 -51.15
454. D(C 36,C 34,C 31,C 32) -178.45 0.000828 0.42 -178.02
455. D(C 36,C 34,C 31,C 30) 7.68 0.001406 -0.14 7.54
456. D(C 35,C 34,C 31,C 32) 1.06 0.001739 0.40 1.46
457. D(C 35,C 34,C 31,C 30) -172.81 0.002317 -0.17 -172.98
458. D(C 10,C 35,C 34,C 31) -176.45 0.001389 -1.13 -177.58
459. D(C 6,C 35,C 34,C 36) 174.83 0.001034 -0.15 174.69
460. D(C 6,C 35,C 34,C 31) -4.69 0.000142 -0.11 -4.80
461. D(C 34,C 35,C 10,C 11) 6.44 -0.000709 1.05 7.49
462. D(C 34,C 35,C 10,C 9) -171.05 0.001138 0.89 -170.16
463. D(C 6,C 35,C 10,C 11) -164.54 0.002331 -0.13 -164.67
464. D(C 6,C 35,C 10,C 9) 17.97 0.004178 -0.29 17.68
465. D(C 34,C 35,C 6,C 7) -166.18 0.001258 -1.73 -167.92
466. D(C 34,C 35,C 6,C 5) 23.57 0.004640 -1.04 22.53
467. D(C 10,C 35,C 6,C 7) 5.37 -0.000148 -0.73 4.63
468. D(C 10,C 35,C 34,C 36) 3.07 0.002281 -1.16 1.91
469. D(C 10,C 35,C 6,C 5) -164.88 0.003233 -0.03 -164.92
470. D(C 41,C 36,C 34,C 35) 172.74 -0.002336 0.62 173.35
471. D(C 41,C 36,C 34,C 31) -7.74 -0.001419 0.59 -7.15
472. D(C 37,C 36,C 34,C 35) -4.24 -0.000640 0.16 -4.08
473. D(C 37,C 36,C 34,C 31) 175.29 0.000277 0.13 175.42
474. D(C 38,C 37,C 36,C 34) 175.30 -0.001568 0.56 175.86
475. D(C 11,C 37,C 36,C 41) 179.18 -0.000598 0.54 179.71
476. D(C 11,C 37,C 36,C 34) -3.85 -0.002286 1.00 -2.86
477. D(C 38,C 37,C 11,C 12) -2.09 -0.001149 0.43 -1.66
478. D(C 38,C 37,C 11,C 10) -165.68 0.003169 -0.76 -166.44
479. D(C 36,C 37,C 11,C 12) 177.06 -0.000417 0.00 177.06
480. D(C 38,C 37,C 36,C 41) -1.67 0.000120 0.10 -1.57
481. D(C 36,C 37,C 11,C 10) 13.47 0.003900 -1.19 12.28
482. D(C 39,C 38,C 37,C 36) -2.53 -0.000087 0.14 -2.40
483. D(C 39,C 38,C 37,C 11) 176.62 0.000646 -0.29 176.33
484. D(C 14,C 38,C 37,C 36) 176.61 -0.000525 0.38 176.99
485. D(C 14,C 38,C 37,C 11) -4.24 0.000208 -0.04 -4.28
486. D(C 39,C 38,C 14,C 15) -0.96 0.000140 0.16 -0.80
487. D(C 39,C 38,C 14,C 13) 177.96 0.000608 0.49 178.44
488. D(C 37,C 38,C 14,C 15) 179.89 0.000584 -0.09 179.80
489. D(C 37,C 38,C 14,C 13) -1.19 0.001052 0.24 -0.95
490. D(C 40,C 39,C 38,C 14) -173.91 0.000276 -0.36 -174.27
491. D(C 17,C 39,C 38,C 37) -176.15 -0.000497 0.26 -175.89
492. D(C 17,C 39,C 38,C 14) 4.68 -0.000065 0.02 4.70
493. D(C 40,C 39,C 17,C 18) -8.45 -0.000331 0.04 -8.42
494. D(C 40,C 39,C 17,C 16) 173.93 -0.000373 0.17 174.11
495. D(C 38,C 39,C 17,C 18) 172.97 0.000021 -0.35 172.62
496. D(C 40,C 39,C 38,C 37) 5.26 -0.000156 -0.12 5.14
497. D(C 38,C 39,C 17,C 16) -4.64 -0.000021 -0.21 -4.85
498. D(C 41,C 40,C 20,C 21) -5.27 -0.000134 -0.61 -5.88
499. D(C 41,C 40,C 20,C 19) 171.49 -0.000229 -0.60 170.89
500. D(C 39,C 40,C 20,C 21) 177.85 -0.000002 -0.76 177.09
501. D(C 39,C 40,C 20,C 19) -5.40 -0.000097 -0.75 -6.15
502. D(C 41,C 40,C 39,C 38) -3.82 0.000258 -0.15 -3.96
503. D(C 41,C 40,C 39,C 17) 177.60 0.000612 -0.54 177.07
504. D(C 20,C 40,C 39,C 38) 173.06 0.000121 0.01 173.07
505. D(C 20,C 40,C 39,C 17) -5.52 0.000475 -0.38 -5.90
506. D(C 42,C 41,C 40,C 39) -177.73 0.000580 0.24 -177.48
507. D(C 42,C 41,C 40,C 20) 5.40 0.000795 0.09 5.50
508. D(C 36,C 41,C 40,C 39) -0.40 -0.000215 0.39 -0.02
509. D(C 36,C 41,C 40,C 20) -177.27 0.000001 0.23 -177.04
510. D(C 42,C 41,C 36,C 37) -179.47 -0.000789 -0.23 -179.70
511. D(C 42,C 41,C 36,C 34) 3.56 0.000964 -0.69 2.86
512. D(C 40,C 41,C 36,C 37) 3.16 0.000007 -0.37 2.79
513. D(C 40,C 41,C 36,C 34) -173.81 0.001760 -0.83 -174.64
514. D(C 30,C 42,C 41,C 36) 0.40 -0.000303 0.34 0.74
515. D(C 22,C 42,C 41,C 40) 0.32 -0.000722 0.54 0.87
516. D(C 22,C 42,C 41,C 36) -177.04 0.000107 0.40 -176.64
517. D(C 41,C 42,C 30,C 31) -0.27 0.000511 0.13 -0.14
518. D(C 41,C 42,C 30,C 29) -170.54 0.000996 -0.09 -170.63
519. D(C 22,C 42,C 30,C 31) 177.14 0.000095 0.06 177.20
520. D(C 22,C 42,C 30,C 29) 6.86 0.000580 -0.15 6.71
521. D(C 41,C 42,C 22,C 23) 171.79 -0.000347 -0.41 171.38
522. D(C 41,C 42,C 22,C 21) -6.11 0.000055 -0.66 -6.76
523. D(C 30,C 42,C 22,C 23) -5.70 -0.000007 -0.36 -6.06
524. D(C 30,C 42,C 41,C 40) 177.76 -0.001133 0.48 178.24
525. D(C 30,C 42,C 22,C 21) 176.40 0.000395 -0.60 175.80
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 47 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.876880 -2.281793 4.579865
C 5.800925 -1.902695 3.301478
C 7.019137 -1.340913 2.634380
C 6.955430 -1.219156 1.120967
C 7.974152 -0.174307 0.664184
C 9.346790 -0.511854 1.263584
C 10.459343 -0.204743 0.566674
C 10.511187 0.187024 -0.901498
C 11.127142 1.588816 -0.921333
C 12.609021 1.439056 -0.596555
C 12.817160 0.637460 0.662412
C 14.046142 0.535089 1.264904
C 15.199027 1.215436 0.581957
C 16.552909 1.154779 1.288600
C 16.511445 0.763760 2.735827
C 17.666905 0.908627 3.472860
C 17.691676 0.611648 4.830200
C 16.572962 0.108468 5.455558
C 16.594727 -0.129880 6.936776
C 15.687905 -1.280069 7.354792
C 14.370017 -1.280687 6.636413
C 13.276758 -1.832511 7.225239
C 12.022740 -1.912493 6.558843
C 10.879225 -2.317867 7.230828
C 9.637824 -2.334475 6.590910
C 8.428882 -2.555738 7.298150
C 7.224517 -2.464944 6.667083
C 7.159710 -2.260822 5.268799
C 8.325691 -2.128955 4.547952
C 9.584850 -2.082530 5.191345
C 10.743527 -1.682834 4.489268
C 10.636241 -1.236629 3.101803
C 9.434987 -1.357960 2.414859
C 8.287200 -2.076733 3.048098
C 11.775787 -0.565978 2.530630
C 11.694020 0.020307 1.254446
C 13.009017 -0.487069 3.229454
C 14.131196 0.088901 2.608211
C 15.353336 0.249585 3.344015
C 15.404767 -0.126757 4.706406
C 14.271460 -0.766002 5.307540
C 13.097262 -0.941126 4.579098
C 11.944630 -1.528967 5.186920
H 5.012801 -2.620524 5.132090
H 4.885629 -1.971347 2.732848
H 7.195561 -0.326274 3.037249
H 5.932469 -0.965331 0.832321
H 7.224706 -2.157398 0.630146
H 7.646339 0.846761 0.829634
H 8.104171 -0.326607 -0.406722
H 9.529204 0.197221 -1.368906
H 11.138049 -0.497449 -1.473977
H 11.018120 2.088717 -1.887929
H 10.619024 2.195674 -0.170336
H 13.085234 0.887732 -1.421073
H 13.093587 2.416265 -0.553045
H 14.913679 2.263510 0.443488
H 15.308451 0.789317 -0.420392
H 17.210615 0.442664 0.778196
H 17.035819 2.132612 1.205941
H 18.557442 1.289252 2.991516
H 18.599026 0.768961 5.396308
H 16.286431 0.790437 7.445746
H 17.620416 -0.342489 7.248649
H 16.190317 -2.230604 7.138681
H 15.513530 -1.244404 8.432206
H 13.341776 -2.228781 8.229646
H 10.944757 -2.599479 8.272611
H 8.486567 -2.787361 8.351846
H 6.300297 -2.562374 7.218367
H 8.320162 -3.120682 2.696349
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.105693 -4.311964 8.654691
1 C 6.0000 0 12.011 10.962160 -3.595573 6.238890
2 C 6.0000 0 12.011 13.264247 -2.533959 4.978256
3 C 6.0000 0 12.011 13.143858 -2.303871 2.118320
4 C 6.0000 0 12.011 15.068963 -0.329393 1.255125
5 C 6.0000 0 12.011 17.662874 -0.967264 2.387828
6 C 6.0000 0 12.011 19.765294 -0.386908 1.070859
7 C 6.0000 0 12.011 19.863265 0.353425 -1.703584
8 C 6.0000 0 12.011 21.027252 3.002427 -1.741067
9 C 6.0000 0 12.011 23.827596 2.719422 -1.127326
10 C 6.0000 0 12.011 24.220923 1.204624 1.251777
11 C 6.0000 0 12.011 26.543361 1.011172 2.390322
12 C 6.0000 0 12.011 28.721999 2.296842 1.099739
13 C 6.0000 0 12.011 31.280464 2.182215 2.435101
14 C 6.0000 0 12.011 31.202109 1.443296 5.169964
15 C 6.0000 0 12.011 33.385613 1.717057 6.562754
16 C 6.0000 0 12.011 33.432423 1.155848 9.127755
17 C 6.0000 0 12.011 31.318359 0.204975 10.309510
18 C 6.0000 0 12.011 31.359490 -0.245439 13.108608
19 C 6.0000 0 12.011 29.645845 -2.418979 13.898543
20 C 6.0000 0 12.011 27.155396 -2.420147 12.541004
21 C 6.0000 0 12.011 25.089436 -3.462944 13.653723
22 C 6.0000 0 12.011 22.719687 -3.614088 12.394418
23 C 6.0000 0 12.011 20.558756 -4.380135 13.664284
24 C 6.0000 0 12.011 18.212849 -4.411519 12.455016
25 C 6.0000 0 12.011 15.928279 -4.829645 13.791504
26 C 6.0000 0 12.011 13.652359 -4.658069 12.598960
27 C 6.0000 0 12.011 13.529892 -4.272335 9.956586
28 C 6.0000 0 12.011 15.733275 -4.023142 8.594383
29 C 6.0000 0 12.011 18.112742 -3.935412 9.810220
30 C 6.0000 0 12.011 20.302324 -3.180096 8.483486
31 C 6.0000 0 12.011 20.099582 -2.336891 5.861559
32 C 6.0000 0 12.011 17.829542 -2.566172 4.563422
33 C 6.0000 0 12.011 15.660539 -3.924456 5.760070
34 C 6.0000 0 12.011 22.253013 -1.069543 4.782198
35 C 6.0000 0 12.011 22.098495 0.038375 2.370559
36 C 6.0000 0 12.011 24.583479 -0.920427 6.102784
37 C 6.0000 0 12.011 26.704091 0.167999 4.928804
38 C 6.0000 0 12.011 29.013600 0.471647 6.319273
39 C 6.0000 0 12.011 29.110790 -0.239535 8.893819
40 C 6.0000 0 12.011 26.969151 -1.447534 10.029797
41 C 6.0000 0 12.011 24.750239 -1.778471 8.653240
42 C 6.0000 0 12.011 22.572079 -2.889329 9.801858
43 H 1.0000 0 1.008 9.472821 -4.952072 9.698245
44 H 1.0000 0 1.008 9.232500 -3.725307 5.164335
45 H 1.0000 0 1.008 13.597640 -0.616568 5.739569
46 H 1.0000 0 1.008 11.210742 -1.824212 1.572859
47 H 1.0000 0 1.008 13.652715 -4.076891 1.190803
48 H 1.0000 0 1.008 14.449486 1.600146 1.567780
49 H 1.0000 0 1.008 15.314664 -0.617197 -0.768593
50 H 1.0000 0 1.008 18.007587 0.372693 -2.586857
51 H 1.0000 0 1.008 21.047862 -0.940042 -2.785413
52 H 1.0000 0 1.008 20.821230 3.947103 -3.567668
53 H 1.0000 0 1.008 20.067047 4.149222 -0.321888
54 H 1.0000 0 1.008 24.727509 1.677570 -2.685440
55 H 1.0000 0 1.008 24.743293 4.566080 -1.045103
56 H 1.0000 0 1.008 28.182769 4.277414 0.838071
57 H 1.0000 0 1.008 28.928780 1.491593 -0.794425
58 H 1.0000 0 1.008 32.523350 0.836514 1.470577
59 H 1.0000 0 1.008 32.193033 4.030053 2.278899
60 H 1.0000 0 1.008 35.068483 2.436334 5.653146
61 H 1.0000 0 1.008 35.147066 1.453125 10.197544
62 H 1.0000 0 1.008 30.776894 1.493710 14.070421
63 H 1.0000 0 1.008 33.297761 -0.647210 13.697962
64 H 1.0000 0 1.008 30.595265 -4.215230 13.490153
65 H 1.0000 0 1.008 29.316323 -2.351582 15.934560
66 H 1.0000 0 1.008 25.212302 -4.211786 15.551776
67 H 1.0000 0 1.008 20.682594 -4.912303 15.632969
68 H 1.0000 0 1.008 16.037288 -5.267349 15.782701
69 H 1.0000 0 1.008 11.905836 -4.842185 13.640737
70 H 1.0000 0 1.008 15.722827 -5.897234 5.095360
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:49.274
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.50920046866027
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4595000 -0.108459E+03 0.112E-01 1.50 0.0 T
2 -108.4595019 -0.192014E-05 0.662E-02 1.50 1.0 T
3 -108.4594567 0.451921E-04 0.221E-02 1.50 1.0 T
4 -108.4595055 -0.487705E-04 0.272E-03 1.50 4.4 T
5 -108.4595059 -0.413570E-06 0.110E-03 1.50 10.8 T
6 -108.4595059 -0.286871E-07 0.626E-04 1.50 19.0 T
7 -108.4595059 -0.132387E-07 0.234E-04 1.50 50.7 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6500945 -17.6900
... ... ... ...
94 2.0000 -0.3848633 -10.4727
95 2.0000 -0.3812570 -10.3745
96 2.0000 -0.3775116 -10.2726
97 2.0000 -0.3672934 -9.9946
98 2.0000 -0.3647670 -9.9258
99 2.0000 -0.3588320 -9.7643
100 2.0000 -0.3344226 -9.1001 (HOMO)
101 -0.2792321 -7.5983 (LUMO)
102 -0.2450586 -6.6684
103 -0.2404218 -6.5422
104 -0.2303577 -6.2684
105 -0.2195713 -5.9748
... ... ...
200 0.7560521 20.5732
-------------------------------------------------------------
HL-Gap 0.0551905 Eh 1.5018 eV
Fermi-level -0.3068274 Eh -8.3492 eV
SCC (total) 0 d, 0 h, 0 min, 0.147 sec
SCC setup ... 0 min, 0.001 sec ( 0.422%)
Dispersion ... 0 min, 0.002 sec ( 1.061%)
classical contributions ... 0 min, 0.000 sec ( 0.246%)
integral evaluation ... 0 min, 0.024 sec ( 16.494%)
iterations ... 0 min, 0.046 sec ( 31.512%)
molecular gradient ... 0 min, 0.073 sec ( 49.601%)
printout ... 0 min, 0.001 sec ( 0.653%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.536595163643 Eh ::
:: gradient norm 0.111442966124 Eh/a0 ::
:: HOMO-LUMO gap 1.501810528656 eV ::
::.................................................::
:: SCC energy -108.459505942811 Eh ::
:: -> isotropic ES 0.005721670806 Eh ::
:: -> anisotropic ES 0.012333016171 Eh ::
:: -> anisotropic XC 0.047405931561 Eh ::
:: -> dispersion -0.113336459579 Eh ::
:: repulsion energy 1.923072191389 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.536595163643 Eh |
| GRADIENT NORM 0.111442966124 Eh/α |
| HOMO-LUMO GAP 1.501810528656 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:49.451
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.176 sec
* cpu-time: 0 d, 0 h, 0 min, 0.176 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.148 sec
* cpu-time: 0 d, 0 h, 0 min, 0.147 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.536595163640
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.536595164 Eh
Current gradient norm .... 0.111442966 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 .... 0.017401655
Lowest eigenvalues of augmented Hessian:
-1.573421533 -0.014920902 0.000115930 0.006696314 0.009945491
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.942287063
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0528554192 RMS(Int)= 0.4743213159
Iter 1: RMS(Cart)= 0.0011171004 RMS(Int)= 0.0003832684
Iter 2: RMS(Cart)= 0.0000464217 RMS(Int)= 0.0000161750
Iter 3: RMS(Cart)= 0.0000025880 RMS(Int)= 0.0000009832
Iter 4: RMS(Cart)= 0.0000001295 RMS(Int)= 0.0000000544
Iter 5: RMS(Cart)= 0.0000000078 RMS(Int)= 0.0000000030
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0047254147 0.0000050000 NO
RMS gradient 0.0028901932 0.0001000000 NO
MAX gradient 0.0331864015 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0829343319 0.0040000000 NO
........................................................
Max(Bonds) 0.0035 Max(Angles) 0.80
Max(Dihed) 4.75 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) 1.3356 0.004757 0.0002 1.3358
2. B(C 2,C 1) 1.4982 0.002660 0.0001 1.4983
3. B(C 3,C 2) 1.5196 0.001578 -0.0006 1.5191
4. B(C 4,C 3) 1.5291 0.006071 0.0004 1.5295
5. B(C 5,C 4) 1.5354 0.002563 -0.0001 1.5353
6. B(C 6,C 5) 1.3482 -0.033186 -0.0021 1.3462
7. B(C 7,C 6) 1.5204 0.004860 -0.0008 1.5196
8. B(C 8,C 7) 1.5313 0.004239 0.0001 1.5313
9. B(C 9,C 8) 1.5244 0.002372 -0.0013 1.5231
10. B(C 10,C 9) 1.5069 0.001519 0.0004 1.5074
11. B(C 11,C 10) 1.3725 -0.004382 -0.0016 1.3710
12. B(C 12,C 11) 1.5028 -0.001172 -0.0003 1.5025
13. B(C 13,C 12) 1.5284 -0.000166 0.0003 1.5287
14. B(C 14,C 13) 1.4997 0.000345 0.0002 1.4999
15. B(C 15,C 14) 1.3781 0.000370 -0.0003 1.3779
16. B(C 16,C 15) 1.3897 0.000195 0.0007 1.3904
17. B(C 17,C 16) 1.3769 0.001391 -0.0006 1.3763
18. B(C 18,C 17) 1.5004 -0.000048 -0.0001 1.5004
19. B(C 19,C 18) 1.5232 -0.000000 -0.0004 1.5228
20. B(C 20,C 19) 1.5010 0.000630 -0.0003 1.5007
21. B(C 21,C 20) 1.3588 0.001252 -0.0004 1.3584
22. B(C 22,C 21) 1.4223 0.002529 0.0007 1.4231
23. B(C 23,C 22) 1.3869 0.001962 -0.0000 1.3869
24. B(C 24,C 23) 1.3967 0.002071 0.0004 1.3972
25. B(C 25,C 24) 1.4180 0.002622 0.0002 1.4182
26. B(C 26,C 25) 1.3627 0.002980 0.0001 1.3628
27. B(C 27,C 26) 1.4146 0.001056 0.0006 1.4151
28. B(C 27,C 0) 1.4563 0.000822 0.0002 1.4564
29. B(C 28,C 27) 1.3771 -0.004136 -0.0010 1.3761
30. B(C 29,C 28) 1.4148 0.004927 0.0002 1.4149
31. B(C 29,C 24) 1.4230 -0.001007 -0.0003 1.4227
32. B(C 30,C 29) 1.4125 -0.002522 -0.0007 1.4118
33. B(C 31,C 30) 1.4614 0.008203 0.0024 1.4638
34. B(C 32,C 31) 1.3891 -0.010652 -0.0011 1.3880
35. B(C 32,C 5) 1.4315 0.007117 0.0027 1.4342
36. B(C 33,C 32) 1.4950 -0.008496 -0.0010 1.4940
37. B(C 33,C 28) 1.5013 -0.001508 -0.0010 1.5003
38. B(C 33,C 2) 1.5233 -0.001547 0.0002 1.5235
39. B(C 34,C 31) 1.4403 0.011435 -0.0019 1.4385
40. B(C 35,C 34) 1.4068 -0.005801 -0.0010 1.4057
41. B(C 35,C 10) 1.4117 -0.005949 0.0011 1.4128
42. B(C 35,C 6) 1.4311 0.003991 0.0035 1.4346
43. B(C 36,C 34) 1.4197 -0.000871 0.0014 1.4211
44. B(C 37,C 36) 1.4060 -0.000475 -0.0013 1.4048
45. B(C 37,C 11) 1.4180 0.000101 0.0010 1.4190
46. B(C 38,C 37) 1.4356 -0.000481 -0.0008 1.4348
47. B(C 38,C 14) 1.4055 0.000379 0.0002 1.4057
48. B(C 39,C 38) 1.4144 -0.000872 -0.0001 1.4142
49. B(C 39,C 17) 1.4076 0.000067 0.0006 1.4081
50. B(C 40,C 39) 1.4333 0.002241 -0.0008 1.4325
51. B(C 40,C 20) 1.4285 0.001708 0.0010 1.4294
52. B(C 41,C 40) 1.3929 -0.002742 -0.0004 1.3925
53. B(C 41,C 36) 1.4267 0.000740 -0.0003 1.4264
54. B(C 42,C 41) 1.4295 0.005033 -0.0000 1.4295
55. B(C 42,C 30) 1.3975 -0.001748 -0.0010 1.3965
56. B(C 42,C 22) 1.4267 0.000193 0.0001 1.4268
57. B(H 43,C 0) 1.0800 0.000170 -0.0001 1.0799
58. B(H 44,C 1) 1.0797 0.000125 0.0001 1.0798
59. B(H 45,C 2) 1.1059 0.000592 -0.0003 1.1056
60. B(H 46,C 3) 1.0928 0.000031 0.0001 1.0929
61. B(H 47,C 3) 1.0926 0.000163 -0.0001 1.0925
62. B(H 48,C 4) 1.0851 -0.000534 0.0002 1.0853
63. B(H 49,C 4) 1.0895 -0.001228 0.0008 1.0902
64. B(H 50,C 7) 1.0876 0.000394 -0.0001 1.0875
65. B(H 51,C 7) 1.0905 -0.000170 0.0001 1.0906
66. B(H 52,C 8) 1.0937 0.000756 -0.0002 1.0935
67. B(H 53,C 8) 1.0911 -0.000275 0.0000 1.0911
68. B(H 54,C 9) 1.1003 0.001003 -0.0002 1.1000
69. B(H 55,C 9) 1.0916 0.000209 0.0002 1.0918
70. B(H 56,C 12) 1.0950 0.000063 -0.0001 1.0949
71. B(H 57,C 12) 1.0946 0.000366 0.0002 1.0948
72. B(H 58,C 13) 1.0955 0.000015 -0.0002 1.0953
73. B(H 59,C 13) 1.0937 0.000166 0.0001 1.0938
74. B(H 60,C 15) 1.0815 0.000261 0.0000 1.0815
75. B(H 61,C 16) 1.0810 0.000132 -0.0000 1.0809
76. B(H 62,C 18) 1.0959 0.000106 0.0000 1.0960
77. B(H 63,C 18) 1.0929 0.000061 -0.0001 1.0928
78. B(H 64,C 19) 1.0966 0.000155 0.0000 1.0967
79. B(H 65,C 19) 1.0920 -0.000136 -0.0001 1.0920
80. B(H 66,C 21) 1.0817 0.000173 -0.0000 1.0817
81. B(H 67,C 23) 1.0812 0.000057 0.0000 1.0812
82. B(H 68,C 25) 1.0804 -0.000115 0.0000 1.0804
83. B(H 69,C 26) 1.0806 0.000050 -0.0000 1.0805
84. B(H 70,C 33) 1.1021 -0.000705 0.0002 1.1024
85. A(C 1,C 0,C 27) 119.92 -0.002354 0.01 119.93
86. A(C 27,C 0,H 43) 117.87 0.001058 -0.03 117.84
87. A(C 1,C 0,H 43) 122.21 0.001308 0.01 122.22
88. A(C 0,C 1,C 2) 119.10 0.000195 0.10 119.21
89. A(C 0,C 1,H 44) 122.29 -0.000231 -0.04 122.25
90. A(C 2,C 1,H 44) 118.60 0.000027 -0.09 118.51
91. A(C 33,C 2,H 45) 102.21 -0.000152 0.40 102.61
92. A(C 3,C 2,C 33) 110.13 0.001214 -0.63 109.50
93. A(C 1,C 2,H 45) 108.15 0.001112 -0.09 108.06
94. A(C 1,C 2,C 33) 112.01 -0.001563 0.13 112.15
95. A(C 1,C 2,C 3) 116.07 0.001737 0.09 116.15
96. A(C 3,C 2,H 45) 107.22 -0.002670 0.16 107.38
97. A(C 2,C 3,C 4) 108.92 0.002658 0.22 109.15
98. A(C 4,C 3,H 46) 112.71 -0.001143 -0.37 112.34
99. A(C 2,C 3,H 47) 111.61 0.000644 -0.26 111.35
100. A(C 4,C 3,H 47) 106.76 -0.000647 0.19 106.95
101. A(C 2,C 3,H 46) 108.72 -0.002030 0.27 108.99
102. A(H 46,C 3,H 47) 108.15 0.000547 -0.07 108.08
103. A(C 3,C 4,H 48) 113.34 0.001494 -0.13 113.21
104. A(C 3,C 4,H 49) 106.12 0.000735 -0.66 105.46
105. A(C 5,C 4,H 48) 114.67 0.006783 -0.49 114.18
106. A(C 3,C 4,C 5) 109.19 -0.005362 0.80 109.99
107. A(H 48,C 4,H 49) 108.51 0.000285 -0.02 108.49
108. A(C 5,C 4,H 49) 104.26 -0.004765 0.40 104.66
109. A(C 4,C 5,C 6) 119.07 -0.006314 -0.26 118.81
110. A(C 4,C 5,C 32) 119.93 -0.005707 -0.64 119.29
111. A(C 6,C 5,C 32) 119.97 0.011487 0.40 120.37
112. A(C 7,C 6,C 35) 113.21 -0.003827 -0.17 113.04
113. A(C 5,C 6,C 35) 119.96 0.004820 -0.09 119.86
114. A(C 5,C 6,C 7) 125.87 -0.001549 -0.12 125.75
115. A(C 6,C 7,H 51) 111.40 0.004872 -0.40 110.99
116. A(C 8,C 7,H 50) 110.43 0.000605 -0.15 110.28
117. A(C 6,C 7,H 50) 112.74 -0.000439 0.07 112.81
118. A(C 6,C 7,C 8) 105.19 -0.004569 0.44 105.64
119. A(H 50,C 7,H 51) 107.41 -0.001398 0.12 107.53
120. A(C 8,C 7,H 51) 109.67 0.001024 -0.11 109.56
121. A(C 7,C 8,C 9) 107.36 0.001689 -0.11 107.25
122. A(C 9,C 8,H 52) 109.28 -0.001517 0.23 109.50
123. A(C 7,C 8,H 52) 112.94 -0.000457 -0.01 112.93
124. A(C 9,C 8,H 53) 111.14 0.000667 -0.13 111.01
125. A(H 52,C 8,H 53) 107.92 0.000036 -0.03 107.89
126. A(C 7,C 8,H 53) 108.24 -0.000388 0.04 108.27
127. A(C 8,C 9,H 55) 110.61 0.000883 -0.03 110.58
128. A(C 10,C 9,H 55) 112.43 0.001197 -0.16 112.27
129. A(C 8,C 9,C 10) 111.38 -0.000792 -0.23 111.14
130. A(C 10,C 9,H 54) 107.44 -0.000122 0.23 107.67
131. A(C 8,C 9,H 54) 108.08 -0.001009 0.24 108.32
132. A(H 54,C 9,H 55) 106.64 -0.000263 -0.02 106.62
133. A(C 11,C 10,C 35) 119.72 -0.001499 0.19 119.91
134. A(C 9,C 10,C 35) 118.23 -0.002916 0.07 118.31
135. A(C 9,C 10,C 11) 122.01 0.004351 -0.33 121.68
136. A(C 10,C 11,C 37) 119.54 -0.001202 -0.09 119.45
137. A(C 12,C 11,C 37) 121.80 0.001621 0.08 121.88
138. A(C 10,C 11,C 12) 116.98 -0.001274 0.19 117.17
139. A(H 56,C 12,H 57) 106.43 0.000058 -0.07 106.36
140. A(C 13,C 12,H 57) 108.62 -0.000211 0.14 108.76
141. A(C 11,C 12,C 13) 116.84 -0.000477 0.09 116.93
142. A(C 11,C 12,H 57) 108.46 0.000804 -0.20 108.25
143. A(C 13,C 12,H 56) 109.10 0.000594 -0.09 109.02
144. A(C 11,C 12,H 56) 106.91 -0.000726 0.12 107.03
145. A(C 12,C 13,C 14) 115.60 -0.000341 0.02 115.61
146. A(H 58,C 13,H 59) 106.31 -0.000071 -0.03 106.28
147. A(C 12,C 13,H 59) 108.70 -0.000184 0.04 108.74
148. A(C 14,C 13,H 59) 108.56 0.000433 -0.20 108.36
149. A(C 14,C 13,H 58) 107.26 -0.000059 0.14 107.40
150. A(C 12,C 13,H 58) 110.01 0.000246 0.04 110.05
151. A(C 13,C 14,C 15) 117.74 -0.000489 -0.03 117.72
152. A(C 15,C 14,C 38) 119.86 0.000092 -0.01 119.85
153. A(C 13,C 14,C 38) 122.39 0.000403 0.04 122.43
154. A(C 14,C 15,C 16) 120.99 -0.000337 0.04 121.03
155. A(C 16,C 15,H 60) 119.69 0.000374 -0.05 119.64
156. A(C 14,C 15,H 60) 119.30 -0.000043 -0.00 119.30
157. A(C 15,C 16,H 61) 119.69 0.000129 -0.02 119.68
158. A(C 17,C 16,H 61) 119.82 0.000063 0.06 119.88
159. A(C 15,C 16,C 17) 120.48 -0.000194 -0.04 120.44
160. A(C 18,C 17,C 39) 120.72 0.000619 -0.29 120.43
161. A(C 16,C 17,C 39) 119.58 0.000193 -0.01 119.57
162. A(C 16,C 17,C 18) 119.65 -0.000811 0.29 119.94
163. A(C 19,C 18,H 62) 109.83 0.000333 -0.07 109.76
164. A(C 19,C 18,H 63) 109.48 -0.000064 0.15 109.63
165. A(H 62,C 18,H 63) 107.15 -0.000140 0.09 107.24
166. A(C 17,C 18,H 63) 109.04 -0.000131 0.21 109.25
167. A(C 17,C 18,H 62) 108.72 0.000239 0.03 108.75
168. A(C 17,C 18,C 19) 112.47 -0.000235 -0.39 112.08
169. A(C 20,C 19,H 65) 109.39 0.000055 0.18 109.57
170. A(C 20,C 19,H 64) 107.91 -0.000294 0.05 107.97
171. A(C 18,C 19,C 20) 113.06 0.000418 -0.41 112.65
172. A(C 18,C 19,H 64) 109.13 -0.000083 -0.03 109.10
173. A(H 64,C 19,H 65) 107.21 0.000014 0.10 107.31
174. A(C 18,C 19,H 65) 109.95 -0.000134 0.14 110.09
175. A(C 19,C 20,C 21) 119.95 -0.000428 0.35 120.29
176. A(C 21,C 20,C 40) 119.60 -0.000299 0.01 119.61
177. A(C 19,C 20,C 40) 120.38 0.000723 -0.36 120.02
178. A(C 20,C 21,C 22) 121.95 -0.000165 -0.05 121.90
179. A(C 22,C 21,H 66) 117.87 0.000189 -0.01 117.86
180. A(C 20,C 21,H 66) 120.18 -0.000024 0.06 120.24
181. A(C 21,C 22,C 23) 121.09 0.000184 0.09 121.18
182. A(C 23,C 22,C 42) 119.96 -0.000373 -0.05 119.91
183. A(C 21,C 22,C 42) 118.93 0.000180 -0.04 118.89
184. A(C 22,C 23,C 24) 120.95 -0.000254 0.03 120.98
185. A(C 24,C 23,H 67) 119.49 0.000187 0.00 119.49
186. A(C 22,C 23,H 67) 119.54 0.000053 0.02 119.56
187. A(C 23,C 24,C 29) 118.79 -0.001265 -0.06 118.73
188. A(C 23,C 24,C 25) 122.08 0.001746 0.14 122.22
189. A(C 25,C 24,C 29) 119.11 -0.000502 -0.07 119.04
190. A(C 24,C 25,C 26) 120.81 -0.000174 0.03 120.83
191. A(C 26,C 25,H 68) 120.87 0.000154 -0.01 120.87
192. A(C 24,C 25,H 68) 118.32 0.000013 -0.02 118.30
193. A(C 25,C 26,C 27) 120.52 -0.000441 0.01 120.54
194. A(C 27,C 26,H 69) 118.56 -0.000176 -0.05 118.52
195. A(C 25,C 26,H 69) 120.91 0.000622 0.03 120.94
196. A(C 26,C 27,C 28) 119.50 0.000458 -0.04 119.47
197. A(C 0,C 27,C 28) 119.97 -0.000358 0.02 119.99
198. A(C 0,C 27,C 26) 120.39 -0.000071 -0.01 120.38
199. A(C 29,C 28,C 33) 118.43 -0.003768 -0.23 118.19
200. A(C 27,C 28,C 33) 120.30 0.002962 0.17 120.47
201. A(C 27,C 28,C 29) 121.24 0.000859 0.05 121.29
202. A(C 28,C 29,C 30) 120.88 -0.000662 -0.06 120.82
203. A(C 24,C 29,C 30) 120.56 0.000926 0.04 120.59
204. A(C 24,C 29,C 28) 118.33 -0.000385 0.06 118.39
205. A(C 31,C 30,C 42) 120.23 -0.000840 0.06 120.29
206. A(C 29,C 30,C 42) 119.21 0.001480 0.02 119.23
207. A(C 29,C 30,C 31) 119.87 -0.000698 -0.05 119.83
208. A(C 32,C 31,C 34) 121.92 0.003240 -0.00 121.92
209. A(C 30,C 31,C 34) 117.42 -0.001886 -0.03 117.39
210. A(C 30,C 31,C 32) 120.42 -0.001383 0.04 120.45
211. A(C 31,C 32,C 33) 119.77 0.002841 -0.35 119.41
212. A(C 5,C 32,C 33) 125.28 0.011248 0.18 125.46
213. A(C 5,C 32,C 31) 113.54 -0.014831 0.42 113.96
214. A(C 28,C 33,C 32) 114.85 0.003508 0.12 114.97
215. A(C 2,C 33,C 32) 106.97 -0.005172 0.18 107.15
216. A(C 2,C 33,C 28) 108.03 -0.001054 0.22 108.25
217. A(C 32,C 33,H 70) 107.29 -0.001086 -0.15 107.14
218. A(C 28,C 33,H 70) 106.57 0.000241 -0.13 106.44
219. A(C 2,C 33,H 70) 113.31 0.003924 -0.24 113.07
220. A(C 35,C 34,C 36) 118.29 -0.002540 0.14 118.43
221. A(C 31,C 34,C 36) 121.19 -0.000507 -0.03 121.17
222. A(C 31,C 34,C 35) 120.52 0.003053 -0.12 120.40
223. A(C 10,C 35,C 34) 121.09 0.005370 -0.36 120.74
224. A(C 6,C 35,C 34) 114.87 -0.011869 0.50 115.37
225. A(C 6,C 35,C 10) 123.61 0.006320 -0.02 123.59
226. A(C 37,C 36,C 41) 119.93 0.000393 -0.08 119.85
227. A(C 34,C 36,C 41) 120.11 0.000934 0.05 120.17
228. A(C 34,C 36,C 37) 119.91 -0.001387 0.04 119.94
229. A(C 36,C 37,C 38) 119.92 0.000568 0.11 120.03
230. A(C 11,C 37,C 38) 120.09 -0.001221 -0.07 120.03
231. A(C 11,C 37,C 36) 119.97 0.000666 -0.05 119.92
232. A(C 37,C 38,C 39) 119.66 -0.000638 -0.03 119.64
233. A(C 14,C 38,C 39) 118.96 0.000516 -0.03 118.93
234. A(C 14,C 38,C 37) 121.37 0.000119 0.06 121.44
235. A(C 38,C 39,C 40) 119.60 -0.000278 -0.04 119.56
236. A(C 17,C 39,C 40) 120.50 0.000545 0.02 120.52
237. A(C 17,C 39,C 38) 119.89 -0.000272 0.03 119.93
238. A(C 39,C 40,C 41) 120.22 0.000927 0.03 120.25
239. A(C 20,C 40,C 41) 119.96 0.000824 0.01 119.97
240. A(C 20,C 40,C 39) 119.76 -0.001759 -0.03 119.73
241. A(C 40,C 41,C 42) 120.60 0.000301 -0.06 120.54
242. A(C 36,C 41,C 42) 118.90 0.000637 0.04 118.93
243. A(C 36,C 41,C 40) 120.46 -0.000965 0.03 120.48
244. A(C 30,C 42,C 41) 121.74 0.001516 -0.07 121.67
245. A(C 22,C 42,C 41) 118.38 -0.000898 0.05 118.43
246. A(C 22,C 42,C 30) 119.84 -0.000633 0.02 119.85
247. D(C 2,C 1,C 0,C 27) -5.61 -0.000089 -0.29 -5.89
248. D(H 44,C 1,C 0,C 27) 175.42 0.000487 0.17 175.59
249. D(H 44,C 1,C 0,H 43) -3.85 -0.000624 0.39 -3.46
250. D(C 2,C 1,C 0,H 43) 175.12 -0.001201 -0.07 175.05
251. D(C 3,C 2,C 1,H 44) -14.02 0.002816 -1.47 -15.49
252. D(C 33,C 2,C 1,C 0) 39.32 0.001556 -0.34 38.97
253. D(C 33,C 2,C 1,H 44) -141.67 0.000998 -0.78 -142.46
254. D(H 45,C 2,C 1,H 44) 106.45 0.001356 -1.28 105.18
255. D(H 45,C 2,C 1,C 0) -72.56 0.001914 -0.84 -73.39
256. D(C 3,C 2,C 1,C 0) 166.97 0.003374 -1.03 165.94
257. D(H 46,C 3,C 2,C 33) 163.52 -0.002977 0.27 163.79
258. D(C 4,C 3,C 2,C 33) -73.32 -0.003992 0.13 -73.18
259. D(C 4,C 3,C 2,C 1) 158.10 -0.004401 0.44 158.55
260. D(H 47,C 3,C 2,C 33) 44.31 -0.002740 0.35 44.66
261. D(H 46,C 3,C 2,C 1) 34.94 -0.003386 0.58 35.52
262. D(H 47,C 3,C 2,H 45) 154.76 -0.003702 0.60 155.35
263. D(C 4,C 3,C 2,H 45) 37.13 -0.004955 0.38 37.51
264. D(H 47,C 3,C 2,C 1) -84.27 -0.003148 0.66 -83.61
265. D(H 46,C 3,C 2,H 45) -86.04 -0.003939 0.52 -85.51
266. D(H 48,C 4,C 3,C 2) -77.21 -0.002144 -1.03 -78.24
267. D(C 5,C 4,C 3,C 2) 51.96 0.003716 -1.13 50.83
268. D(H 48,C 4,C 3,H 47) 162.14 -0.004009 -0.95 161.19
269. D(H 49,C 4,C 3,C 2) 163.80 -0.003825 -0.51 163.29
270. D(H 49,C 4,C 3,H 46) -75.45 -0.005293 -0.25 -75.70
271. D(H 49,C 4,C 3,H 47) 43.15 -0.005691 -0.43 42.72
272. D(C 5,C 4,C 3,H 46) 172.70 0.002248 -0.86 171.84
273. D(C 5,C 4,C 3,H 47) -68.69 0.001850 -1.04 -69.74
274. D(H 48,C 4,C 3,H 46) 43.54 -0.003612 -0.76 42.77
275. D(C 6,C 5,C 4,H 48) -83.56 -0.000653 0.99 -82.57
276. D(C 6,C 5,C 4,H 49) 34.94 0.000202 0.95 35.89
277. D(C 6,C 5,C 4,C 3) 148.01 -0.003555 0.85 148.86
278. D(C 32,C 5,C 4,H 48) 108.04 0.000974 2.42 110.46
279. D(C 32,C 5,C 4,H 49) -133.45 0.001829 2.38 -131.08
280. D(C 32,C 5,C 4,C 3) -20.39 -0.001928 2.28 -18.11
281. D(C 35,C 6,C 5,C 4) 154.19 -0.009565 3.67 157.86
282. D(C 35,C 6,C 5,C 32) -37.42 -0.013228 2.11 -35.31
283. D(C 7,C 6,C 5,C 4) -13.80 -0.005737 4.75 -9.04
284. D(C 7,C 6,C 5,C 32) 154.60 -0.009401 3.19 157.79
285. D(H 51,C 7,C 6,C 35) 70.28 -0.000101 0.82 71.10
286. D(H 50,C 7,C 6,C 5) -0.18 -0.001417 -0.32 -0.50
287. D(C 8,C 7,C 6,C 35) -48.47 -0.001158 0.89 -47.57
288. D(C 8,C 7,C 6,C 5) 120.22 -0.003873 -0.15 120.07
289. D(H 51,C 7,C 6,C 5) -121.03 -0.002816 -0.22 -121.26
290. D(H 50,C 7,C 6,C 35) -168.87 0.001298 0.72 -168.14
291. D(H 53,C 8,C 7,H 51) -167.40 -0.002289 0.58 -166.83
292. D(H 53,C 8,C 7,H 50) 74.42 -0.001568 0.60 75.02
293. D(H 52,C 8,C 7,H 51) 73.18 -0.001791 0.59 73.77
294. D(H 52,C 8,C 7,C 6) -166.92 0.001901 0.31 -166.61
295. D(H 52,C 8,C 7,H 50) -45.00 -0.001071 0.61 -44.39
296. D(C 9,C 8,C 7,H 51) -47.34 -0.000761 0.38 -46.96
297. D(H 53,C 8,C 7,C 6) -47.50 0.001403 0.30 -47.20
298. D(C 9,C 8,C 7,H 50) -165.53 -0.000041 0.40 -165.12
299. D(C 9,C 8,C 7,C 6) 72.56 0.002931 0.10 72.66
300. D(H 55,C 9,C 8,H 53) -59.31 -0.001941 -0.55 -59.86
301. D(H 55,C 9,C 8,C 7) -177.50 -0.002871 -0.46 -177.96
302. D(H 55,C 9,C 8,H 52) 59.69 -0.002452 -0.52 59.17
303. D(H 54,C 9,C 8,H 52) -56.71 -0.002035 -0.61 -57.32
304. D(H 54,C 9,C 8,H 53) -175.70 -0.001525 -0.65 -176.35
305. D(C 10,C 9,C 8,H 53) 66.50 -0.000301 -0.95 65.55
306. D(H 54,C 9,C 8,C 7) 66.11 -0.002454 -0.55 65.56
307. D(C 10,C 9,C 8,H 52) -174.51 -0.000811 -0.91 -175.42
308. D(C 10,C 9,C 8,C 7) -51.69 -0.001231 -0.86 -52.55
309. D(C 11,C 10,C 9,C 8) -170.18 -0.001356 0.81 -169.37
310. D(C 11,C 10,C 9,H 54) 71.64 0.000392 0.49 72.13
311. D(C 35,C 10,C 9,H 55) 132.23 -0.001741 0.77 133.00
312. D(C 35,C 10,C 9,C 8) 7.43 -0.003211 1.11 8.54
313. D(C 11,C 10,C 9,H 55) -45.39 0.000115 0.47 -44.91
314. D(C 35,C 10,C 9,H 54) -110.75 -0.001464 0.79 -109.96
315. D(C 37,C 11,C 10,C 35) -14.51 -0.001969 0.22 -14.30
316. D(C 37,C 11,C 10,C 9) 163.07 -0.003881 0.46 163.53
317. D(C 12,C 11,C 10,C 35) -180.00 0.001396 -0.94 -180.94
318. D(C 12,C 11,C 10,C 9) -2.42 -0.000516 -0.69 -3.11
319. D(H 57,C 12,C 11,C 37) 135.21 0.000727 -0.80 134.41
320. D(H 57,C 12,C 11,C 10) -59.66 -0.003171 0.36 -59.29
321. D(H 56,C 12,C 11,C 37) -110.39 0.000818 -0.92 -111.31
322. D(H 56,C 12,C 11,C 10) 54.74 -0.003080 0.24 54.99
323. D(C 13,C 12,C 11,C 37) 12.10 0.000695 -0.89 11.22
324. D(C 13,C 12,C 11,C 10) 177.24 -0.003203 0.28 177.52
325. D(H 59,C 13,C 12,H 56) -17.16 -0.000415 1.34 -15.82
326. D(H 58,C 13,C 12,H 57) -17.56 -0.000086 1.28 -16.27
327. D(H 58,C 13,C 12,H 56) -133.19 -0.000361 1.34 -131.85
328. D(H 58,C 13,C 12,C 11) 105.46 0.000468 1.19 106.65
329. D(H 59,C 13,C 12,C 11) -138.51 0.000414 1.19 -137.31
330. D(C 14,C 13,C 12,H 57) -139.20 0.000045 1.06 -138.14
331. D(C 14,C 13,C 12,H 56) 105.17 -0.000230 1.12 106.29
332. D(H 59,C 13,C 12,H 57) 98.47 -0.000140 1.28 99.76
333. D(C 14,C 13,C 12,C 11) -16.18 0.000599 0.97 -15.21
334. D(C 38,C 14,C 13,H 58) -111.80 -0.001296 -0.81 -112.61
335. D(C 38,C 14,C 13,H 59) 133.70 -0.001397 -0.74 132.96
336. D(C 15,C 14,C 13,H 58) 67.46 -0.000869 -0.52 66.94
337. D(C 15,C 14,C 13,H 59) -47.03 -0.000970 -0.45 -47.48
338. D(C 38,C 14,C 13,C 12) 11.30 -0.001254 -0.64 10.66
339. D(C 15,C 14,C 13,C 12) -169.44 -0.000827 -0.36 -169.79
340. D(H 60,C 15,C 14,C 38) 178.96 0.000077 -0.05 178.91
341. D(H 60,C 15,C 14,C 13) -0.33 -0.000341 -0.32 -0.65
342. D(C 16,C 15,C 14,C 38) -3.01 -0.000117 -0.14 -3.15
343. D(C 16,C 15,C 14,C 13) 177.71 -0.000536 -0.42 177.29
344. D(H 61,C 16,C 15,C 14) -177.65 -0.000090 0.18 -177.47
345. D(C 17,C 16,C 15,H 60) -179.08 -0.000182 -0.12 -179.20
346. D(C 17,C 16,C 15,C 14) 2.89 0.000022 -0.03 2.87
347. D(H 61,C 16,C 15,H 60) 0.37 -0.000293 0.09 0.46
348. D(C 39,C 17,C 16,H 61) -178.37 0.000145 -0.01 -178.38
349. D(C 39,C 17,C 16,C 15) 1.08 0.000034 0.20 1.28
350. D(C 18,C 17,C 16,H 61) 4.12 0.000076 0.12 4.25
351. D(C 18,C 17,C 16,C 15) -176.42 -0.000035 0.33 -176.09
352. D(H 63,C 18,C 17,C 39) 154.20 -0.000450 1.44 155.64
353. D(H 62,C 18,C 17,C 39) -89.30 -0.000556 1.68 -87.62
354. D(H 62,C 18,C 17,C 16) 88.18 -0.000498 1.56 89.73
355. D(H 63,C 18,C 17,C 16) -28.33 -0.000392 1.32 -27.01
356. D(C 19,C 18,C 17,C 39) 32.56 -0.000122 1.36 33.92
357. D(C 19,C 18,C 17,C 16) -149.97 -0.000064 1.23 -148.73
358. D(H 65,C 19,C 18,H 63) 74.35 0.000628 -2.59 71.75
359. D(H 65,C 19,C 18,C 17) -164.27 0.000260 -2.48 -166.74
360. D(H 64,C 19,C 18,H 63) -42.98 0.000737 -2.77 -45.75
361. D(H 64,C 19,C 18,H 62) -160.37 0.000749 -2.93 -163.30
362. D(H 64,C 19,C 18,C 17) 78.41 0.000369 -2.66 75.75
363. D(C 20,C 19,C 18,H 63) -163.08 0.000895 -2.55 -165.63
364. D(H 65,C 19,C 18,H 62) -43.04 0.000641 -2.75 -45.79
365. D(C 20,C 19,C 18,H 62) 79.53 0.000907 -2.71 76.82
366. D(C 20,C 19,C 18,C 17) -41.69 0.000527 -2.43 -44.12
367. D(C 40,C 20,C 19,H 65) 153.32 -0.000097 2.23 155.56
368. D(C 40,C 20,C 19,H 64) -90.35 -0.000213 2.47 -87.88
369. D(C 40,C 20,C 19,C 18) 30.44 -0.000255 2.21 32.65
370. D(C 21,C 20,C 19,H 65) -29.91 -0.000181 2.26 -27.65
371. D(C 21,C 20,C 19,H 64) 86.42 -0.000297 2.50 88.91
372. D(C 21,C 20,C 19,C 18) -152.79 -0.000339 2.23 -150.56
373. D(C 22,C 21,C 20,C 19) -177.00 -0.000542 0.53 -176.48
374. D(H 66,C 21,C 20,C 40) 179.75 -0.000428 0.36 180.11
375. D(H 66,C 21,C 20,C 19) 2.96 -0.000379 0.35 3.31
376. D(C 22,C 21,C 20,C 40) -0.21 -0.000592 0.54 0.33
377. D(C 42,C 22,C 21,H 66) -173.39 0.000444 0.26 -173.13
378. D(C 42,C 22,C 21,C 20) 6.57 0.000604 0.08 6.66
379. D(C 23,C 22,C 21,H 66) 8.48 0.000799 0.02 8.51
380. D(C 23,C 22,C 21,C 20) -171.56 0.000959 -0.15 -171.71
381. D(H 67,C 23,C 22,C 42) -179.51 -0.000150 0.59 -178.92
382. D(H 67,C 23,C 22,C 21) -1.40 -0.000499 0.83 -0.57
383. D(C 24,C 23,C 22,C 42) -1.19 -0.000739 0.45 -0.74
384. D(C 24,C 23,C 22,C 21) 176.92 -0.001088 0.69 177.61
385. D(C 29,C 24,C 23,H 67) -174.22 0.000342 -0.26 -174.48
386. D(C 29,C 24,C 23,C 22) 7.46 0.000933 -0.13 7.33
387. D(C 25,C 24,C 23,H 67) 7.64 0.001125 -0.61 7.03
388. D(C 25,C 24,C 23,C 22) -170.68 0.001716 -0.47 -171.16
389. D(H 68,C 25,C 24,C 29) 177.44 -0.000556 0.39 177.84
390. D(H 68,C 25,C 24,C 23) -4.42 -0.001355 0.74 -3.68
391. D(C 26,C 25,C 24,C 29) -3.22 -0.001197 0.58 -2.63
392. D(C 26,C 25,C 24,C 23) 174.92 -0.001996 0.93 175.85
393. D(H 69,C 26,C 25,H 68) 3.79 0.000754 -0.15 3.64
394. D(H 69,C 26,C 25,C 24) -175.53 0.001412 -0.34 -175.87
395. D(C 27,C 26,C 25,H 68) -175.24 0.000418 -0.05 -175.29
396. D(C 27,C 26,C 25,C 24) 5.44 0.001076 -0.24 5.20
397. D(C 28,C 27,C 26,H 69) 179.75 -0.000065 -0.25 179.51
398. D(C 28,C 27,C 26,C 25) -1.20 0.000270 -0.35 -1.54
399. D(C 0,C 27,C 26,H 69) -4.48 0.000368 -0.47 -4.95
400. D(C 0,C 27,C 26,C 25) 174.57 0.000704 -0.57 174.00
401. D(C 28,C 27,C 0,H 43) 165.55 0.000309 0.21 165.76
402. D(C 28,C 27,C 0,C 1) -13.75 -0.000758 0.42 -13.33
403. D(C 26,C 27,C 0,H 43) -10.19 -0.000161 0.43 -9.76
404. D(C 26,C 27,C 0,C 1) 170.50 -0.001228 0.65 171.14
405. D(C 33,C 28,C 27,C 26) 172.66 0.000328 -0.11 172.55
406. D(C 33,C 28,C 27,C 0) -3.12 -0.000115 0.13 -2.99
407. D(C 29,C 28,C 27,C 26) -5.30 -0.001393 0.57 -4.74
408. D(C 29,C 28,C 27,C 0) 178.91 -0.001837 0.81 179.72
409. D(C 30,C 29,C 28,C 33) 14.79 0.000812 0.04 14.83
410. D(C 30,C 29,C 28,C 27) -167.21 0.002634 -0.61 -167.82
411. D(C 24,C 29,C 28,C 33) -170.64 -0.000597 0.44 -170.20
412. D(C 24,C 29,C 28,C 27) 7.36 0.001225 -0.21 7.15
413. D(C 30,C 29,C 24,C 25) 171.50 -0.001276 0.05 171.55
414. D(C 30,C 29,C 24,C 23) -6.69 -0.000559 -0.31 -7.00
415. D(C 28,C 29,C 24,C 25) -3.09 0.000218 -0.35 -3.43
416. D(C 28,C 29,C 24,C 23) 178.72 0.000934 -0.71 178.01
417. D(C 42,C 30,C 29,C 28) 174.07 -0.001687 0.82 174.89
418. D(C 42,C 30,C 29,C 24) -0.39 -0.000173 0.41 0.02
419. D(C 31,C 30,C 29,C 28) 3.55 -0.001209 0.59 4.14
420. D(C 31,C 30,C 29,C 24) -170.90 0.000304 0.18 -170.73
421. D(C 34,C 31,C 30,C 42) -3.91 -0.000793 -0.29 -4.20
422. D(C 34,C 31,C 30,C 29) 166.51 -0.001053 -0.05 166.46
423. D(C 32,C 31,C 30,C 42) -178.43 -0.000639 -0.75 -179.19
424. D(C 32,C 31,C 30,C 29) -8.01 -0.000899 -0.51 -8.53
425. D(C 33,C 32,C 31,C 34) 179.35 0.002144 -0.66 178.70
426. D(C 33,C 32,C 31,C 30) -6.38 0.001682 -0.19 -6.57
427. D(C 5,C 32,C 31,C 34) -13.53 0.000256 0.54 -12.99
428. D(C 5,C 32,C 31,C 30) 160.74 -0.000206 1.01 161.75
429. D(C 33,C 32,C 5,C 6) -162.24 0.003979 -0.35 -162.58
430. D(C 33,C 32,C 5,C 4) 6.06 0.000236 -1.85 4.21
431. D(C 31,C 32,C 5,C 6) 31.47 0.007538 -1.54 29.94
432. D(C 31,C 32,C 5,C 4) -160.23 0.003796 -3.04 -163.27
433. D(H 70,C 33,C 32,C 5) 99.85 0.004502 -0.27 99.58
434. D(C 28,C 33,C 32,C 31) 23.60 0.000302 0.89 24.49
435. D(C 28,C 33,C 32,C 5) -141.90 0.006165 -0.49 -142.39
436. D(C 2,C 33,C 32,C 5) -22.04 0.003333 -0.01 -22.05
437. D(H 70,C 33,C 28,C 29) 90.94 0.000094 -1.08 89.86
438. D(H 70,C 33,C 28,C 27) -87.08 -0.001668 -0.42 -87.49
439. D(C 32,C 33,C 28,C 29) -27.71 -0.000791 -0.86 -28.57
440. D(C 32,C 33,C 28,C 27) 154.27 -0.002553 -0.20 154.07
441. D(C 2,C 33,C 28,C 29) -146.98 0.004313 -1.32 -148.31
442. D(C 2,C 33,C 28,C 27) 35.00 0.002551 -0.66 34.34
443. D(H 70,C 33,C 2,H 45) -177.77 0.000681 0.77 -177.01
444. D(H 70,C 33,C 2,C 3) -64.08 -0.001947 0.90 -63.19
445. D(H 70,C 33,C 2,C 1) 66.68 0.000149 0.62 67.30
446. D(C 32,C 33,C 2,H 45) -59.75 -0.001765 0.54 -59.21
447. D(C 32,C 33,C 2,C 3) 53.94 -0.004393 0.67 54.61
448. D(C 2,C 33,C 32,C 31) 143.46 -0.002530 1.37 144.83
449. D(C 32,C 33,C 2,C 1) -175.29 -0.002296 0.40 -174.90
450. D(C 28,C 33,C 2,H 45) 64.40 -0.001261 0.94 65.34
451. D(C 28,C 33,C 2,C 3) 178.09 -0.003889 1.07 179.16
452. D(H 70,C 33,C 32,C 31) -94.65 -0.001361 1.11 -93.54
453. D(C 28,C 33,C 2,C 1) -51.15 -0.001792 0.79 -50.36
454. D(C 36,C 34,C 31,C 32) -178.02 0.000823 0.36 -177.66
455. D(C 36,C 34,C 31,C 30) 7.55 0.001255 -0.11 7.44
456. D(C 35,C 34,C 31,C 32) 1.47 0.001580 0.34 1.81
457. D(C 35,C 34,C 31,C 30) -172.96 0.002012 -0.13 -173.09
458. D(C 10,C 35,C 34,C 31) -177.64 0.001332 -1.12 -178.77
459. D(C 6,C 35,C 34,C 36) 174.65 0.000963 -0.17 174.48
460. D(C 6,C 35,C 34,C 31) -4.85 0.000219 -0.14 -4.99
461. D(C 34,C 35,C 10,C 11) 7.54 -0.000528 1.00 8.54
462. D(C 34,C 35,C 10,C 9) -170.13 0.001138 0.80 -169.33
463. D(C 6,C 35,C 10,C 11) -164.60 0.002026 -0.13 -164.74
464. D(C 6,C 35,C 10,C 9) 17.73 0.003692 -0.33 17.39
465. D(C 34,C 35,C 6,C 7) -168.01 0.001200 -1.76 -169.77
466. D(C 34,C 35,C 6,C 5) 22.57 0.004461 -1.01 21.56
467. D(C 10,C 35,C 6,C 7) 4.58 -0.000070 -0.79 3.79
468. D(C 10,C 35,C 34,C 36) 1.86 0.002076 -1.16 0.71
469. D(C 10,C 35,C 6,C 5) -164.85 0.003191 -0.03 -164.89
470. D(C 41,C 36,C 34,C 35) 173.36 -0.002120 0.64 174.00
471. D(C 41,C 36,C 34,C 31) -7.14 -0.001352 0.61 -6.52
472. D(C 37,C 36,C 34,C 35) -4.08 -0.000596 0.18 -3.90
473. D(C 37,C 36,C 34,C 31) 175.42 0.000172 0.16 175.58
474. D(C 38,C 37,C 36,C 34) 175.88 -0.001441 0.56 176.44
475. D(C 11,C 37,C 36,C 41) 179.72 -0.000599 0.53 180.25
476. D(C 11,C 37,C 36,C 34) -2.83 -0.002107 0.99 -1.84
477. D(C 38,C 37,C 11,C 12) -1.66 -0.001064 0.41 -1.26
478. D(C 38,C 37,C 11,C 10) -166.43 0.002927 -0.81 -167.24
479. D(C 36,C 37,C 11,C 12) 177.05 -0.000373 -0.01 177.04
480. D(C 38,C 37,C 36,C 41) -1.57 0.000066 0.11 -1.46
481. D(C 36,C 37,C 11,C 10) 12.28 0.003617 -1.23 11.05
482. D(C 39,C 38,C 37,C 36) -2.40 -0.000066 0.14 -2.26
483. D(C 39,C 38,C 37,C 11) 176.31 0.000625 -0.28 176.03
484. D(C 14,C 38,C 37,C 36) 177.00 -0.000475 0.39 177.39
485. D(C 14,C 38,C 37,C 11) -4.29 0.000217 -0.02 -4.32
486. D(C 39,C 38,C 14,C 15) -0.80 0.000122 0.13 -0.67
487. D(C 39,C 38,C 14,C 13) 178.45 0.000553 0.42 178.88
488. D(C 37,C 38,C 14,C 15) 179.80 0.000534 -0.13 179.68
489. D(C 37,C 38,C 14,C 13) -0.95 0.000966 0.16 -0.78
490. D(C 40,C 39,C 38,C 14) -174.28 0.000269 -0.35 -174.63
491. D(C 17,C 39,C 38,C 37) -175.89 -0.000460 0.30 -175.59
492. D(C 17,C 39,C 38,C 14) 4.70 -0.000059 0.05 4.74
493. D(C 40,C 39,C 17,C 18) -8.41 -0.000319 0.07 -8.34
494. D(C 40,C 39,C 17,C 16) 174.11 -0.000352 0.19 174.30
495. D(C 38,C 39,C 17,C 18) 172.62 0.000021 -0.33 172.29
496. D(C 40,C 39,C 38,C 37) 5.13 -0.000132 -0.10 5.03
497. D(C 38,C 39,C 17,C 16) -4.86 -0.000013 -0.21 -5.07
498. D(C 41,C 40,C 20,C 21) -5.89 -0.000100 -0.65 -6.53
499. D(C 41,C 40,C 20,C 19) 170.89 -0.000188 -0.61 170.28
500. D(C 39,C 40,C 20,C 21) 177.07 0.000037 -0.84 176.23
501. D(C 39,C 40,C 20,C 19) -6.15 -0.000051 -0.81 -6.95
502. D(C 41,C 40,C 39,C 38) -3.96 0.000211 -0.19 -4.15
503. D(C 41,C 40,C 39,C 17) 177.07 0.000549 -0.59 176.48
504. D(C 20,C 40,C 39,C 38) 173.07 0.000070 0.01 173.08
505. D(C 20,C 40,C 39,C 17) -5.90 0.000409 -0.40 -6.29
506. D(C 42,C 41,C 40,C 39) -177.48 0.000507 0.31 -177.17
507. D(C 42,C 41,C 40,C 20) 5.50 0.000725 0.12 5.61
508. D(C 36,C 41,C 40,C 39) -0.01 -0.000197 0.43 0.42
509. D(C 36,C 41,C 40,C 20) -177.04 0.000021 0.24 -176.80
510. D(C 42,C 41,C 36,C 37) -179.71 -0.000653 -0.28 -179.98
511. D(C 42,C 41,C 36,C 34) 2.85 0.000917 -0.74 2.11
512. D(C 40,C 41,C 36,C 37) 2.79 0.000046 -0.39 2.39
513. D(C 40,C 41,C 36,C 34) -174.65 0.001616 -0.86 -175.51
514. D(C 30,C 42,C 41,C 36) 0.74 -0.000318 0.36 1.10
515. D(C 22,C 42,C 41,C 40) 0.87 -0.000656 0.50 1.36
516. D(C 22,C 42,C 41,C 36) -176.63 0.000077 0.38 -176.26
517. D(C 41,C 42,C 30,C 31) -0.13 0.000478 0.16 0.03
518. D(C 41,C 42,C 30,C 29) -170.62 0.000942 -0.06 -170.68
519. D(C 22,C 42,C 30,C 31) 177.21 0.000071 0.14 177.35
520. D(C 22,C 42,C 30,C 29) 6.72 0.000536 -0.08 6.64
521. D(C 41,C 42,C 22,C 23) 171.38 -0.000295 -0.36 171.01
522. D(C 41,C 42,C 22,C 21) -6.78 0.000045 -0.61 -7.38
523. D(C 30,C 42,C 22,C 23) -6.05 0.000034 -0.34 -6.39
524. D(C 30,C 42,C 41,C 40) 178.24 -0.001051 0.48 178.72
525. D(C 30,C 42,C 22,C 21) 175.80 0.000374 -0.59 175.21
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 48 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.873994 -2.277631 4.583702
C 5.799741 -1.926892 3.296959
C 7.012783 -1.363829 2.621563
C 6.964600 -1.297871 1.104402
C 7.973004 -0.257352 0.615617
C 9.345681 -0.518811 1.250781
C 10.455690 -0.199687 0.559907
C 10.506715 0.228727 -0.897058
C 11.126515 1.628256 -0.893987
C 12.608153 1.464520 -0.580877
C 12.812902 0.654150 0.673914
C 14.041600 0.555872 1.274391
C 15.195876 1.231335 0.589656
C 16.551439 1.168359 1.293500
C 16.514629 0.758032 2.735714
C 17.672899 0.892469 3.469880
C 17.701748 0.586098 4.825798
C 16.583083 0.084482 5.451133
C 16.598515 -0.159737 6.931423
C 15.706808 -1.328884 7.327061
C 14.378006 -1.302008 6.630308
C 13.279683 -1.833328 7.227540
C 12.019831 -1.892281 6.568346
C 10.872722 -2.278836 7.245191
C 9.629861 -2.287804 6.606949
C 8.418700 -2.499030 7.313813
C 7.215860 -2.419229 6.678213
C 7.154095 -2.231985 5.276888
C 8.320913 -2.098348 4.559477
C 9.578631 -2.045385 5.205916
C 10.738572 -1.656274 4.501468
C 10.631493 -1.215107 3.110088
C 9.432996 -1.341722 2.421895
C 8.292104 -2.066105 3.059579
C 11.772364 -0.553468 2.535320
C 11.690106 0.023995 1.256191
C 13.006880 -0.476046 3.234676
C 14.130600 0.093691 2.613205
C 15.356827 0.241984 3.343522
C 15.412136 -0.143757 4.703014
C 14.276964 -0.777480 5.304502
C 13.096992 -0.934779 4.582311
C 11.941618 -1.511500 5.195518
H 5.011378 -2.614360 5.139300
H 4.886040 -2.012713 2.727950
H 7.163988 -0.333397 2.992524
H 5.943683 -1.066387 0.790437
H 7.248969 -2.252552 0.655764
H 7.620537 0.763495 0.723082
H 8.114633 -0.463948 -0.445436
H 9.525246 0.251477 -1.364932
H 11.133311 -0.446322 -1.481078
H 11.010088 2.148149 -1.848920
H 10.627651 2.221757 -0.126245
H 13.079614 0.918691 -1.411431
H 13.098748 2.438527 -0.529107
H 14.915699 2.280358 0.448436
H 15.298984 0.802142 -0.412225
H 17.213709 0.469778 0.770946
H 17.028017 2.150660 1.226937
H 18.563214 1.273847 2.988671
H 18.611252 0.738491 5.389732
H 16.264567 0.750532 7.442369
H 17.624355 -0.354294 7.254016
H 16.208215 -2.267999 7.063745
H 15.553182 -1.334845 8.408148
H 13.344136 -2.231495 8.231222
H 10.936012 -2.549461 8.290071
H 8.473806 -2.717229 8.370540
H 6.290075 -2.514344 7.227217
H 8.345252 -3.114874 2.724260
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.100240 -4.304099 8.661942
1 C 6.0000 0 12.011 10.959921 -3.641298 6.230350
2 C 6.0000 0 12.011 13.252239 -2.577263 4.954035
3 C 6.0000 0 12.011 13.161186 -2.452621 2.087017
4 C 6.0000 0 12.011 15.066794 -0.486325 1.163348
5 C 6.0000 0 12.011 17.660777 -0.980411 2.363633
6 C 6.0000 0 12.011 19.758391 -0.377354 1.058072
7 C 6.0000 0 12.011 19.854814 0.432231 -1.695194
8 C 6.0000 0 12.011 21.026067 3.076958 -1.689391
9 C 6.0000 0 12.011 23.825957 2.767542 -1.097699
10 C 6.0000 0 12.011 24.212876 1.236165 1.273512
11 C 6.0000 0 12.011 26.534779 1.050446 2.408250
12 C 6.0000 0 12.011 28.716045 2.326887 1.114289
13 C 6.0000 0 12.011 31.277687 2.207878 2.444360
14 C 6.0000 0 12.011 31.208126 1.432474 5.169751
15 C 6.0000 0 12.011 33.396940 1.686522 6.557124
16 C 6.0000 0 12.011 33.451457 1.107565 9.119436
17 C 6.0000 0 12.011 31.337486 0.159649 10.301148
18 C 6.0000 0 12.011 31.366647 -0.301859 13.098492
19 C 6.0000 0 12.011 29.681566 -2.511226 13.846138
20 C 6.0000 0 12.011 27.170494 -2.460438 12.529467
21 C 6.0000 0 12.011 25.094964 -3.464489 13.658071
22 C 6.0000 0 12.011 22.714188 -3.575893 12.412375
23 C 6.0000 0 12.011 20.546468 -4.306376 13.691427
24 C 6.0000 0 12.011 18.197800 -4.323324 12.485324
25 C 6.0000 0 12.011 15.909037 -4.722482 13.821103
26 C 6.0000 0 12.011 13.635998 -4.571679 12.619994
27 C 6.0000 0 12.011 13.519281 -4.217840 9.971872
28 C 6.0000 0 12.011 15.724247 -3.965303 8.616164
29 C 6.0000 0 12.011 18.100989 -3.865218 9.837756
30 C 6.0000 0 12.011 20.292960 -3.129904 8.506542
31 C 6.0000 0 12.011 20.090610 -2.296219 5.877215
32 C 6.0000 0 12.011 17.825779 -2.535488 4.576717
33 C 6.0000 0 12.011 15.669805 -3.904373 5.781766
34 C 6.0000 0 12.011 22.246543 -1.045903 4.791061
35 C 6.0000 0 12.011 22.091099 0.045344 2.373858
36 C 6.0000 0 12.011 24.579441 -0.899597 6.112651
37 C 6.0000 0 12.011 26.702964 0.177051 4.938241
38 C 6.0000 0 12.011 29.020197 0.457284 6.318341
39 C 6.0000 0 12.011 29.124717 -0.271661 8.887409
40 C 6.0000 0 12.011 26.979551 -1.469224 10.024057
41 C 6.0000 0 12.011 24.749728 -1.766477 8.659314
42 C 6.0000 0 12.011 22.566387 -2.856321 9.818106
43 H 1.0000 0 1.008 9.470132 -4.940424 9.711869
44 H 1.0000 0 1.008 9.233278 -3.803476 5.155078
45 H 1.0000 0 1.008 13.537976 -0.630030 5.655050
46 H 1.0000 0 1.008 11.231933 -2.015179 1.493709
47 H 1.0000 0 1.008 13.698566 -4.256707 1.239215
48 H 1.0000 0 1.008 14.400728 1.442797 1.366428
49 H 1.0000 0 1.008 15.334433 -0.876735 -0.841753
50 H 1.0000 0 1.008 18.000106 0.475222 -2.579348
51 H 1.0000 0 1.008 21.038908 -0.843426 -2.798832
52 H 1.0000 0 1.008 20.806050 4.059414 -3.493952
53 H 1.0000 0 1.008 20.083351 4.198513 -0.238569
54 H 1.0000 0 1.008 24.716888 1.736075 -2.667218
55 H 1.0000 0 1.008 24.753047 4.608147 -0.999868
56 H 1.0000 0 1.008 28.186586 4.309251 0.847421
57 H 1.0000 0 1.008 28.910890 1.515830 -0.778993
58 H 1.0000 0 1.008 32.529197 0.887751 1.456877
59 H 1.0000 0 1.008 32.178288 4.064158 2.318575
60 H 1.0000 0 1.008 35.079390 2.407222 5.647769
61 H 1.0000 0 1.008 35.170168 1.395546 10.185117
62 H 1.0000 0 1.008 30.735577 1.418300 14.064038
63 H 1.0000 0 1.008 33.305204 -0.669519 13.708104
64 H 1.0000 0 1.008 30.629087 -4.285896 13.348544
65 H 1.0000 0 1.008 29.391254 -2.522491 15.889097
66 H 1.0000 0 1.008 25.216763 -4.216914 15.554755
67 H 1.0000 0 1.008 20.666069 -4.817784 15.665964
68 H 1.0000 0 1.008 16.013173 -5.134819 15.818028
69 H 1.0000 0 1.008 11.886519 -4.751421 13.657460
70 H 1.0000 0 1.008 15.770240 -5.886259 5.148105
-----------------------------------------------------------
| ===================== |
| 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
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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 2022/08/04 at 09:41:50.157
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.85426609162208
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4645372 -0.108465E+03 0.107E-01 1.52 0.0 T
2 -108.4645388 -0.167152E-05 0.631E-02 1.52 1.0 T
3 -108.4645066 0.322731E-04 0.186E-02 1.52 1.0 T
4 -108.4645416 -0.350188E-04 0.229E-03 1.52 5.2 T
5 -108.4645418 -0.257345E-06 0.103E-03 1.52 11.5 T
6 -108.4645419 -0.214445E-07 0.591E-04 1.52 20.1 T
7 -108.4645419 -0.140143E-07 0.201E-04 1.52 59.1 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6499706 -17.6866
... ... ... ...
94 2.0000 -0.3849683 -10.4755
95 2.0000 -0.3814311 -10.3793
96 2.0000 -0.3779190 -10.2837
97 2.0000 -0.3679642 -10.0128
98 2.0000 -0.3648527 -9.9281
99 2.0000 -0.3599690 -9.7953
100 2.0000 -0.3349879 -9.1155 (HOMO)
101 -0.2790114 -7.5923 (LUMO)
102 -0.2451996 -6.6722
103 -0.2403246 -6.5396
104 -0.2303374 -6.2678
105 -0.2194482 -5.9715
... ... ...
200 0.7576102 20.6156
-------------------------------------------------------------
HL-Gap 0.0559765 Eh 1.5232 eV
Fermi-level -0.3069997 Eh -8.3539 eV
SCC (total) 0 d, 0 h, 0 min, 0.164 sec
SCC setup ... 0 min, 0.001 sec ( 0.399%)
Dispersion ... 0 min, 0.002 sec ( 0.974%)
classical contributions ... 0 min, 0.000 sec ( 0.224%)
integral evaluation ... 0 min, 0.021 sec ( 12.605%)
iterations ... 0 min, 0.066 sec ( 40.162%)
molecular gradient ... 0 min, 0.074 sec ( 45.112%)
printout ... 0 min, 0.001 sec ( 0.514%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.541014807162 Eh ::
:: gradient norm 0.111126512566 Eh/a0 ::
:: HOMO-LUMO gap 1.523198160872 eV ::
::.................................................::
:: SCC energy -108.464541881489 Eh ::
:: -> isotropic ES 0.005695661903 Eh ::
:: -> anisotropic ES 0.012285675869 Eh ::
:: -> anisotropic XC 0.047380836487 Eh ::
:: -> dispersion -0.113309740819 Eh ::
:: repulsion energy 1.923699723647 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.541014807162 Eh |
| GRADIENT NORM 0.111126512566 Eh/α |
| HOMO-LUMO GAP 1.523198160872 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:50.351
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.194 sec
* cpu-time: 0 d, 0 h, 0 min, 0.173 sec
* ratio c/w: 0.894 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.165 sec
* cpu-time: 0 d, 0 h, 0 min, 0.144 sec
* ratio c/w: 0.876 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.541014807160
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.541014807 Eh
Current gradient norm .... 0.111126513 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 .... 0.016909599
Lowest eigenvalues of augmented Hessian:
-1.615121209 -0.013848024 0.000065707 0.006626943 0.010012953
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.816656465
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0510166047 RMS(Int)= 0.4741703394
Iter 1: RMS(Cart)= 0.0010956669 RMS(Int)= 0.0003802930
Iter 2: RMS(Cart)= 0.0000457764 RMS(Int)= 0.0000165404
Iter 3: RMS(Cart)= 0.0000025517 RMS(Int)= 0.0000009883
Iter 4: RMS(Cart)= 0.0000001265 RMS(Int)= 0.0000000546
Iter 5: RMS(Cart)= 0.0000000076 RMS(Int)= 0.0000000030
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0044196435 0.0000050000 NO
RMS gradient 0.0027905952 0.0001000000 NO
MAX gradient 0.0332466573 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0794080205 0.0040000000 NO
........................................................
Max(Bonds) 0.0029 Max(Angles) 0.80
Max(Dihed) 4.55 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) 1.3358 0.004756 0.0002 1.3359
2. B(C 2,C 1) 1.4982 0.002635 0.0001 1.4984
3. B(C 3,C 2) 1.5194 0.001597 -0.0004 1.5190
4. B(C 4,C 3) 1.5292 0.005826 0.0005 1.5297
5. B(C 5,C 4) 1.5349 0.002562 -0.0005 1.5344
6. B(C 6,C 5) 1.3458 -0.033247 -0.0010 1.3448
7. B(C 7,C 6) 1.5195 0.005002 -0.0011 1.5184
8. B(C 8,C 7) 1.5306 0.004269 -0.0001 1.5306
9. B(C 9,C 8) 1.5232 0.001973 -0.0012 1.5220
10. B(C 10,C 9) 1.5077 0.001617 0.0004 1.5081
11. B(C 11,C 10) 1.3711 -0.005673 -0.0012 1.3699
12. B(C 12,C 11) 1.5025 -0.001272 -0.0003 1.5022
13. B(C 13,C 12) 1.5287 -0.000182 0.0004 1.5291
14. B(C 14,C 13) 1.4999 0.000375 0.0003 1.5002
15. B(C 15,C 14) 1.3779 0.000200 -0.0002 1.3777
16. B(C 16,C 15) 1.3904 0.000482 0.0007 1.3911
17. B(C 17,C 16) 1.3763 0.001217 -0.0006 1.3757
18. B(C 18,C 17) 1.5004 -0.000056 -0.0000 1.5004
19. B(C 19,C 18) 1.5227 -0.000038 -0.0003 1.5224
20. B(C 20,C 19) 1.5006 0.000620 -0.0003 1.5003
21. B(C 21,C 20) 1.3584 0.001186 -0.0004 1.3581
22. B(C 22,C 21) 1.4231 0.002738 0.0007 1.4238
23. B(C 23,C 22) 1.3869 0.001835 0.0001 1.3869
24. B(C 24,C 23) 1.3972 0.002251 0.0004 1.3976
25. B(C 25,C 24) 1.4182 0.002620 0.0001 1.4183
26. B(C 26,C 25) 1.3628 0.002916 0.0002 1.3629
27. B(C 27,C 26) 1.4151 0.001129 0.0005 1.4156
28. B(C 27,C 0) 1.4565 0.000834 0.0001 1.4565
29. B(C 28,C 27) 1.3762 -0.004301 -0.0008 1.3754
30. B(C 29,C 28) 1.4151 0.005212 -0.0002 1.4150
31. B(C 29,C 24) 1.4228 -0.000970 -0.0003 1.4225
32. B(C 30,C 29) 1.4118 -0.002724 -0.0006 1.4112
33. B(C 31,C 30) 1.4636 0.009071 0.0017 1.4653
34. B(C 32,C 31) 1.3878 -0.010082 -0.0009 1.3869
35. B(C 32,C 5) 1.4340 0.008653 0.0019 1.4359
36. B(C 33,C 32) 1.4943 -0.008268 -0.0009 1.4935
37. B(C 33,C 28) 1.5005 -0.001305 -0.0009 1.4996
38. B(C 33,C 2) 1.5237 -0.001369 0.0002 1.5239
39. B(C 34,C 31) 1.4386 0.010189 -0.0019 1.4367
40. B(C 35,C 34) 1.4058 -0.005641 -0.0007 1.4051
41. B(C 35,C 10) 1.4131 -0.005327 0.0011 1.4142
42. B(C 35,C 6) 1.4348 0.005251 0.0029 1.4377
43. B(C 36,C 34) 1.4210 -0.000181 0.0011 1.4221
44. B(C 37,C 36) 1.4048 -0.001091 -0.0011 1.4038
45. B(C 37,C 11) 1.4191 0.000763 0.0007 1.4199
46. B(C 38,C 37) 1.4349 -0.000893 -0.0007 1.4342
47. B(C 38,C 14) 1.4058 0.000599 0.0001 1.4059
48. B(C 39,C 38) 1.4142 -0.000801 -0.0001 1.4141
49. B(C 39,C 17) 1.4082 0.000251 0.0005 1.4087
50. B(C 40,C 39) 1.4325 0.001813 -0.0007 1.4317
51. B(C 40,C 20) 1.4294 0.001866 0.0008 1.4302
52. B(C 41,C 40) 1.3923 -0.002739 -0.0004 1.3920
53. B(C 41,C 36) 1.4264 0.000455 -0.0003 1.4261
54. B(C 42,C 41) 1.4295 0.004854 -0.0002 1.4293
55. B(C 42,C 30) 1.3964 -0.001876 -0.0009 1.3955
56. B(C 42,C 22) 1.4268 0.000189 0.0001 1.4269
57. B(H 43,C 0) 1.0799 0.000151 -0.0000 1.0799
58. B(H 44,C 1) 1.0798 0.000132 0.0001 1.0799
59. B(H 45,C 2) 1.1056 0.000558 -0.0003 1.1052
60. B(H 46,C 3) 1.0929 0.000099 0.0001 1.0930
61. B(H 47,C 3) 1.0925 0.000118 -0.0001 1.0924
62. B(H 48,C 4) 1.0853 -0.000761 0.0004 1.0857
63. B(H 49,C 4) 1.0902 -0.001224 0.0010 1.0912
64. B(H 50,C 7) 1.0875 0.000362 0.0001 1.0876
65. B(H 51,C 7) 1.0906 -0.000354 0.0002 1.0908
66. B(H 52,C 8) 1.0935 0.000798 -0.0002 1.0933
67. B(H 53,C 8) 1.0911 -0.000333 0.0001 1.0912
68. B(H 54,C 9) 1.1000 0.001016 -0.0003 1.0997
69. B(H 55,C 9) 1.0918 0.000260 0.0002 1.0920
70. B(H 56,C 12) 1.0949 0.000050 -0.0001 1.0949
71. B(H 57,C 12) 1.0948 0.000423 0.0001 1.0949
72. B(H 58,C 13) 1.0953 -0.000025 -0.0002 1.0951
73. B(H 59,C 13) 1.0938 0.000192 0.0001 1.0939
74. B(H 60,C 15) 1.0815 0.000266 0.0000 1.0815
75. B(H 61,C 16) 1.0809 0.000131 -0.0000 1.0809
76. B(H 62,C 18) 1.0960 0.000107 0.0000 1.0960
77. B(H 63,C 18) 1.0928 0.000068 -0.0001 1.0927
78. B(H 64,C 19) 1.0967 0.000153 -0.0000 1.0967
79. B(H 65,C 19) 1.0920 -0.000121 -0.0001 1.0919
80. B(H 66,C 21) 1.0817 0.000183 -0.0000 1.0817
81. B(H 67,C 23) 1.0812 0.000071 0.0000 1.0813
82. B(H 68,C 25) 1.0804 -0.000112 0.0000 1.0805
83. B(H 69,C 26) 1.0805 0.000042 -0.0000 1.0805
84. B(H 70,C 33) 1.1024 -0.000761 0.0003 1.1027
85. A(C 1,C 0,C 27) 119.94 -0.002487 0.04 119.98
86. A(C 27,C 0,H 43) 117.84 0.001084 -0.03 117.80
87. A(C 1,C 0,H 43) 122.21 0.001417 -0.01 122.20
88. A(C 0,C 1,C 2) 119.20 0.000171 0.13 119.34
89. A(C 0,C 1,H 44) 122.26 -0.000236 -0.05 122.21
90. A(C 2,C 1,H 44) 118.52 0.000052 -0.11 118.41
91. A(C 33,C 2,H 45) 102.61 -0.000176 0.47 103.08
92. A(C 3,C 2,C 33) 109.49 0.001025 -0.62 108.87
93. A(C 1,C 2,H 45) 108.04 0.000980 -0.08 107.96
94. A(C 1,C 2,C 33) 112.15 -0.001261 0.07 112.22
95. A(C 1,C 2,C 3) 116.15 0.001549 0.07 116.23
96. A(C 3,C 2,H 45) 107.39 -0.002414 0.17 107.56
97. A(C 2,C 3,C 4) 109.14 0.002733 0.24 109.38
98. A(C 4,C 3,H 46) 112.34 -0.001155 -0.40 111.94
99. A(C 2,C 3,H 47) 111.34 0.000686 -0.29 111.04
100. A(C 4,C 3,H 47) 106.96 -0.000688 0.23 107.19
101. A(C 2,C 3,H 46) 109.01 -0.002086 0.29 109.30
102. A(H 46,C 3,H 47) 108.08 0.000533 -0.08 108.00
103. A(C 3,C 4,H 48) 113.22 0.001484 -0.18 113.03
104. A(C 3,C 4,H 49) 105.53 -0.000099 -0.57 104.97
105. A(C 5,C 4,H 48) 114.18 0.005928 -0.53 113.66
106. A(C 3,C 4,C 5) 109.97 -0.004370 0.80 110.78
107. A(H 48,C 4,H 49) 108.47 0.000385 -0.03 108.44
108. A(C 5,C 4,H 49) 104.73 -0.004129 0.40 105.13
109. A(C 4,C 5,C 6) 119.00 -0.005370 -0.29 118.71
110. A(C 4,C 5,C 32) 119.35 -0.006724 -0.58 118.77
111. A(C 6,C 5,C 32) 120.34 0.011425 0.36 120.70
112. A(C 7,C 6,C 35) 113.11 -0.004265 -0.07 113.04
113. A(C 5,C 6,C 35) 119.83 0.003681 -0.10 119.73
114. A(C 5,C 6,C 7) 125.93 -0.000036 -0.29 125.64
115. A(C 6,C 7,H 51) 110.99 0.004184 -0.34 110.65
116. A(C 8,C 7,H 50) 110.31 0.000193 -0.16 110.16
117. A(C 6,C 7,H 50) 112.84 -0.000418 -0.04 112.80
118. A(C 6,C 7,C 8) 105.63 -0.003584 0.46 106.09
119. A(H 50,C 7,H 51) 107.52 -0.001195 0.14 107.67
120. A(C 8,C 7,H 51) 109.53 0.000904 -0.09 109.44
121. A(C 7,C 8,C 9) 107.22 0.001405 -0.01 107.21
122. A(C 9,C 8,H 52) 109.52 -0.001527 0.23 109.75
123. A(C 7,C 8,H 52) 112.95 -0.000148 -0.07 112.87
124. A(C 9,C 8,H 53) 111.01 0.000842 -0.18 110.83
125. A(H 52,C 8,H 53) 107.89 -0.000060 -0.03 107.86
126. A(C 7,C 8,H 53) 108.28 -0.000470 0.05 108.32
127. A(C 8,C 9,H 55) 110.54 0.000676 -0.07 110.48
128. A(C 10,C 9,H 55) 112.27 0.001186 -0.20 112.07
129. A(C 8,C 9,C 10) 111.16 -0.000551 -0.21 110.95
130. A(C 10,C 9,H 54) 107.67 -0.000307 0.24 107.91
131. A(C 8,C 9,H 54) 108.36 -0.000790 0.26 108.63
132. A(H 54,C 9,H 55) 106.61 -0.000307 -0.00 106.61
133. A(C 11,C 10,C 35) 119.97 -0.000766 0.19 120.17
134. A(C 9,C 10,C 35) 118.34 -0.002412 0.05 118.39
135. A(C 9,C 10,C 11) 121.65 0.003128 -0.31 121.34
136. A(C 10,C 11,C 37) 119.52 -0.001241 -0.10 119.42
137. A(C 12,C 11,C 37) 121.88 0.001777 0.06 121.94
138. A(C 10,C 11,C 12) 117.17 -0.001250 0.22 117.39
139. A(H 56,C 12,H 57) 106.36 0.000004 -0.06 106.30
140. A(C 13,C 12,H 57) 108.76 -0.000043 0.13 108.90
141. A(C 11,C 12,C 13) 116.93 -0.000476 0.07 117.00
142. A(C 11,C 12,H 57) 108.25 0.000668 -0.19 108.06
143. A(C 13,C 12,H 56) 109.01 0.000551 -0.09 108.92
144. A(C 11,C 12,H 56) 107.03 -0.000672 0.13 107.16
145. A(C 12,C 13,C 14) 115.61 -0.000456 0.02 115.63
146. A(H 58,C 13,H 59) 106.28 -0.000113 -0.03 106.25
147. A(C 12,C 13,H 59) 108.74 -0.000080 0.04 108.79
148. A(C 14,C 13,H 59) 108.35 0.000387 -0.19 108.16
149. A(C 14,C 13,H 58) 107.40 0.000004 0.13 107.53
150. A(C 12,C 13,H 58) 110.05 0.000283 0.02 110.07
151. A(C 13,C 14,C 15) 117.71 -0.000607 -0.00 117.71
152. A(C 15,C 14,C 38) 119.85 0.000096 -0.02 119.84
153. A(C 13,C 14,C 38) 122.44 0.000514 0.02 122.45
154. A(C 14,C 15,C 16) 121.03 -0.000290 0.05 121.08
155. A(C 16,C 15,H 60) 119.64 0.000334 -0.05 119.59
156. A(C 14,C 15,H 60) 119.30 -0.000050 -0.00 119.29
157. A(C 15,C 16,H 61) 119.68 0.000104 -0.01 119.67
158. A(C 17,C 16,H 61) 119.88 0.000104 0.06 119.94
159. A(C 15,C 16,C 17) 120.43 -0.000208 -0.04 120.39
160. A(C 18,C 17,C 39) 120.42 0.000538 -0.32 120.10
161. A(C 16,C 17,C 39) 119.58 0.000195 -0.01 119.56
162. A(C 16,C 17,C 18) 119.95 -0.000731 0.32 120.27
163. A(C 19,C 18,H 62) 109.76 0.000359 -0.08 109.68
164. A(C 19,C 18,H 63) 109.65 -0.000071 0.19 109.84
165. A(H 62,C 18,H 63) 107.23 -0.000160 0.10 107.34
166. A(C 17,C 18,H 63) 109.26 -0.000094 0.23 109.49
167. A(C 17,C 18,H 62) 108.76 0.000241 0.02 108.78
168. A(C 17,C 18,C 19) 112.04 -0.000270 -0.44 111.61
169. A(C 20,C 19,H 65) 109.58 0.000039 0.21 109.79
170. A(C 20,C 19,H 64) 107.98 -0.000279 0.05 108.03
171. A(C 18,C 19,C 20) 112.59 0.000406 -0.48 112.11
172. A(C 18,C 19,H 64) 109.11 -0.000034 -0.04 109.07
173. A(H 64,C 19,H 65) 107.30 -0.000011 0.11 107.41
174. A(C 18,C 19,H 65) 110.11 -0.000143 0.18 110.29
175. A(C 19,C 20,C 21) 120.32 -0.000319 0.40 120.72
176. A(C 21,C 20,C 40) 119.62 -0.000401 0.02 119.64
177. A(C 19,C 20,C 40) 119.99 0.000717 -0.42 119.57
178. A(C 20,C 21,C 22) 121.89 -0.000168 -0.05 121.84
179. A(C 22,C 21,H 66) 117.86 0.000156 -0.01 117.85
180. A(C 20,C 21,H 66) 120.25 0.000012 0.06 120.31
181. A(C 21,C 22,C 23) 121.18 0.000234 0.10 121.28
182. A(C 23,C 22,C 42) 119.91 -0.000480 -0.05 119.86
183. A(C 21,C 22,C 42) 118.89 0.000238 -0.05 118.84
184. A(C 22,C 23,C 24) 120.97 -0.000252 0.02 120.99
185. A(C 24,C 23,H 67) 119.47 0.000177 -0.04 119.43
186. A(C 22,C 23,H 67) 119.54 0.000057 -0.02 119.52
187. A(C 23,C 24,C 29) 118.74 -0.001263 -0.05 118.69
188. A(C 23,C 24,C 25) 122.21 0.001715 0.14 122.35
189. A(C 25,C 24,C 29) 119.04 -0.000469 -0.08 118.96
190. A(C 24,C 25,C 26) 120.84 -0.000161 0.03 120.87
191. A(C 26,C 25,H 68) 120.86 0.000178 -0.01 120.85
192. A(C 24,C 25,H 68) 118.30 -0.000022 -0.02 118.28
193. A(C 25,C 26,C 27) 120.54 -0.000476 0.02 120.56
194. A(C 27,C 26,H 69) 118.51 -0.000239 -0.04 118.48
195. A(C 25,C 26,H 69) 120.94 0.000719 0.02 120.96
196. A(C 26,C 27,C 28) 119.48 0.000605 -0.04 119.43
197. A(C 0,C 27,C 28) 120.01 -0.000110 -0.01 120.00
198. A(C 0,C 27,C 26) 120.37 -0.000467 0.02 120.39
199. A(C 29,C 28,C 33) 118.22 -0.003706 -0.19 118.03
200. A(C 27,C 28,C 33) 120.46 0.003026 0.13 120.58
201. A(C 27,C 28,C 29) 121.27 0.000747 0.04 121.31
202. A(C 28,C 29,C 30) 120.84 -0.000583 -0.06 120.77
203. A(C 24,C 29,C 30) 120.58 0.000884 0.02 120.60
204. A(C 24,C 29,C 28) 118.39 -0.000401 0.07 118.46
205. A(C 31,C 30,C 42) 120.28 -0.000641 0.06 120.34
206. A(C 29,C 30,C 42) 119.24 0.001507 0.01 119.25
207. A(C 29,C 30,C 31) 119.82 -0.000918 -0.03 119.79
208. A(C 32,C 31,C 34) 121.92 0.003181 -0.03 121.88
209. A(C 30,C 31,C 34) 117.41 -0.002154 -0.00 117.41
210. A(C 30,C 31,C 32) 120.47 -0.001049 0.03 120.50
211. A(C 31,C 32,C 33) 119.47 0.002264 -0.31 119.16
212. A(C 5,C 32,C 33) 125.46 0.011414 0.06 125.52
213. A(C 5,C 32,C 31) 113.90 -0.014286 0.46 114.37
214. A(C 28,C 33,C 32) 114.98 0.003774 0.10 115.08
215. A(C 2,C 33,C 32) 107.15 -0.004982 0.23 107.38
216. A(C 2,C 33,C 28) 108.26 -0.001239 0.27 108.53
217. A(C 32,C 33,H 70) 107.13 -0.001138 -0.13 107.00
218. A(C 28,C 33,H 70) 106.42 0.000184 -0.13 106.29
219. A(C 2,C 33,H 70) 113.05 0.003774 -0.33 112.72
220. A(C 35,C 34,C 36) 118.44 -0.002317 0.14 118.58
221. A(C 31,C 34,C 36) 121.16 -0.000396 -0.04 121.12
222. A(C 31,C 34,C 35) 120.40 0.002718 -0.11 120.29
223. A(C 10,C 35,C 34) 120.77 0.004587 -0.39 120.38
224. A(C 6,C 35,C 34) 115.33 -0.010525 0.50 115.83
225. A(C 6,C 35,C 10) 123.58 0.005807 -0.03 123.56
226. A(C 37,C 36,C 41) 119.86 0.000246 -0.07 119.79
227. A(C 34,C 36,C 41) 120.16 0.001131 0.04 120.19
228. A(C 34,C 36,C 37) 119.95 -0.001420 0.04 120.00
229. A(C 36,C 37,C 38) 120.02 0.000826 0.09 120.11
230. A(C 11,C 37,C 38) 120.01 -0.001490 -0.05 119.96
231. A(C 11,C 37,C 36) 119.95 0.000680 -0.06 119.89
232. A(C 37,C 38,C 39) 119.64 -0.000685 -0.02 119.61
233. A(C 14,C 38,C 39) 118.92 0.000450 -0.03 118.89
234. A(C 14,C 38,C 37) 121.45 0.000233 0.06 121.50
235. A(C 38,C 39,C 40) 119.56 -0.000413 -0.04 119.52
236. A(C 17,C 39,C 40) 120.50 0.000654 0.00 120.50
237. A(C 17,C 39,C 38) 119.94 -0.000244 0.04 119.97
238. A(C 39,C 40,C 41) 120.25 0.000927 0.02 120.27
239. A(C 20,C 40,C 41) 119.97 0.000859 0.00 119.97
240. A(C 20,C 40,C 39) 119.72 -0.001792 -0.01 119.71
241. A(C 40,C 41,C 42) 120.53 0.000401 -0.07 120.46
242. A(C 36,C 41,C 42) 118.94 0.000473 0.05 119.00
243. A(C 36,C 41,C 40) 120.48 -0.000896 0.02 120.50
244. A(C 30,C 42,C 41) 121.66 0.001462 -0.09 121.58
245. A(C 22,C 42,C 41) 118.43 -0.000973 0.07 118.50
246. A(C 22,C 42,C 30) 119.85 -0.000502 0.02 119.87
247. D(C 2,C 1,C 0,C 27) -5.90 -0.000128 -0.21 -6.11
248. D(H 44,C 1,C 0,C 27) 175.58 0.000435 0.27 175.85
249. D(H 44,C 1,C 0,H 43) -3.46 -0.000584 0.44 -3.03
250. D(C 2,C 1,C 0,H 43) 175.05 -0.001146 -0.04 175.01
251. D(C 3,C 2,C 1,H 44) -15.50 0.002609 -1.65 -17.15
252. D(C 33,C 2,C 1,C 0) 38.97 0.001500 -0.43 38.54
253. D(C 33,C 2,C 1,H 44) -142.46 0.000954 -0.89 -143.35
254. D(H 45,C 2,C 1,H 44) 105.18 0.001258 -1.45 103.73
255. D(H 45,C 2,C 1,C 0) -73.39 0.001803 -0.99 -74.38
256. D(C 3,C 2,C 1,C 0) 165.93 0.003154 -1.19 164.74
257. D(H 46,C 3,C 2,C 33) 163.79 -0.002727 0.45 164.23
258. D(C 4,C 3,C 2,C 33) -73.19 -0.003745 0.29 -72.90
259. D(C 4,C 3,C 2,C 1) 158.54 -0.004212 0.69 159.24
260. D(H 47,C 3,C 2,C 33) 44.65 -0.002472 0.54 45.19
261. D(H 46,C 3,C 2,C 1) 35.52 -0.003194 0.85 36.36
262. D(H 47,C 3,C 2,H 45) 155.35 -0.003395 0.88 156.23
263. D(C 4,C 3,C 2,H 45) 37.51 -0.004668 0.63 38.14
264. D(H 47,C 3,C 2,C 1) -83.62 -0.002939 0.95 -82.67
265. D(H 46,C 3,C 2,H 45) -85.51 -0.003650 0.78 -84.73
266. D(H 48,C 4,C 3,C 2) -78.24 -0.001892 -1.17 -79.41
267. D(C 5,C 4,C 3,C 2) 50.82 0.003680 -1.32 49.50
268. D(H 48,C 4,C 3,H 47) 161.20 -0.003839 -1.08 160.12
269. D(H 49,C 4,C 3,C 2) 163.27 -0.003112 -0.65 162.62
270. D(H 49,C 4,C 3,H 46) -75.72 -0.004619 -0.37 -76.09
271. D(H 49,C 4,C 3,H 47) 42.71 -0.005060 -0.56 42.15
272. D(C 5,C 4,C 3,H 46) 171.84 0.002173 -1.05 170.79
273. D(C 5,C 4,C 3,H 47) -69.74 0.001732 -1.23 -70.97
274. D(H 48,C 4,C 3,H 46) 42.77 -0.003398 -0.89 41.88
275. D(C 6,C 5,C 4,H 48) -82.59 -0.000590 1.24 -81.35
276. D(C 6,C 5,C 4,H 49) 35.91 0.000400 1.15 37.06
277. D(C 6,C 5,C 4,C 3) 148.88 -0.003725 1.17 150.05
278. D(C 32,C 5,C 4,H 48) 110.46 0.001165 2.39 112.85
279. D(C 32,C 5,C 4,H 49) -131.04 0.002155 2.30 -128.74
280. D(C 32,C 5,C 4,C 3) -18.08 -0.001970 2.33 -15.75
281. D(C 35,C 6,C 5,C 4) 157.80 -0.008217 3.49 161.29
282. D(C 35,C 6,C 5,C 32) -35.37 -0.012440 2.17 -33.20
283. D(C 7,C 6,C 5,C 4) -9.16 -0.004200 4.55 -4.61
284. D(C 7,C 6,C 5,C 32) 157.67 -0.008424 3.23 160.90
285. D(H 51,C 7,C 6,C 35) 71.07 0.000019 1.05 72.13
286. D(H 50,C 7,C 6,C 5) -0.45 -0.001728 -0.08 -0.53
287. D(C 8,C 7,C 6,C 35) -47.57 -0.001157 1.07 -46.50
288. D(C 8,C 7,C 6,C 5) 120.15 -0.004078 0.02 120.17
289. D(H 51,C 7,C 6,C 5) -121.21 -0.002902 0.01 -121.21
290. D(H 50,C 7,C 6,C 35) -168.16 0.001193 0.96 -167.20
291. D(H 53,C 8,C 7,H 51) -166.81 -0.002052 0.24 -166.58
292. D(H 53,C 8,C 7,H 50) 75.02 -0.001256 0.23 75.25
293. D(H 52,C 8,C 7,H 51) 73.77 -0.001569 0.29 74.06
294. D(H 52,C 8,C 7,C 6) -166.62 0.001823 0.10 -166.53
295. D(H 52,C 8,C 7,H 50) -44.39 -0.000773 0.28 -44.12
296. D(C 9,C 8,C 7,H 51) -46.97 -0.000525 0.05 -46.92
297. D(H 53,C 8,C 7,C 6) -47.21 0.001340 0.05 -47.16
298. D(C 9,C 8,C 7,H 50) -165.13 0.000270 0.04 -165.09
299. D(C 9,C 8,C 7,C 6) 72.64 0.002866 -0.14 72.50
300. D(H 55,C 9,C 8,H 53) -59.85 -0.001880 -0.37 -60.22
301. D(H 55,C 9,C 8,C 7) -177.94 -0.002625 -0.32 -178.26
302. D(H 55,C 9,C 8,H 52) 59.18 -0.002405 -0.36 58.82
303. D(H 54,C 9,C 8,H 52) -57.31 -0.001951 -0.46 -57.77
304. D(H 54,C 9,C 8,H 53) -176.35 -0.001425 -0.47 -176.82
305. D(C 10,C 9,C 8,H 53) 65.53 -0.000242 -0.82 64.71
306. D(H 54,C 9,C 8,C 7) 65.57 -0.002170 -0.42 65.15
307. D(C 10,C 9,C 8,H 52) -175.43 -0.000767 -0.82 -176.25
308. D(C 10,C 9,C 8,C 7) -52.55 -0.000987 -0.78 -53.33
309. D(C 11,C 10,C 9,C 8) -169.28 -0.001280 0.79 -168.49
310. D(C 11,C 10,C 9,H 54) 72.18 0.000185 0.42 72.60
311. D(C 35,C 10,C 9,H 55) 132.99 -0.001484 0.76 133.75
312. D(C 35,C 10,C 9,C 8) 8.58 -0.002843 1.16 9.74
313. D(C 11,C 10,C 9,H 55) -44.86 0.000079 0.39 -44.47
314. D(C 35,C 10,C 9,H 54) -109.96 -0.001377 0.78 -109.18
315. D(C 37,C 11,C 10,C 35) -14.34 -0.001870 0.34 -14.01
316. D(C 37,C 11,C 10,C 9) 163.48 -0.003490 0.64 164.12
317. D(C 12,C 11,C 10,C 35) 179.03 0.001167 -0.89 178.14
318. D(C 12,C 11,C 10,C 9) -3.14 -0.000453 -0.59 -3.73
319. D(H 57,C 12,C 11,C 37) 134.41 0.000756 -0.73 133.68
320. D(H 57,C 12,C 11,C 10) -59.31 -0.002802 0.51 -58.79
321. D(H 56,C 12,C 11,C 37) -111.31 0.000748 -0.83 -112.14
322. D(H 56,C 12,C 11,C 10) 54.97 -0.002810 0.41 55.39
323. D(C 13,C 12,C 11,C 37) 11.22 0.000610 -0.80 10.43
324. D(C 13,C 12,C 11,C 10) 177.50 -0.002948 0.44 177.95
325. D(H 59,C 13,C 12,H 56) -15.82 -0.000306 1.18 -14.64
326. D(H 58,C 13,C 12,H 57) -16.28 -0.000003 1.13 -15.15
327. D(H 58,C 13,C 12,H 56) -131.85 -0.000282 1.17 -130.68
328. D(H 58,C 13,C 12,C 11) 106.65 0.000507 1.03 107.68
329. D(H 59,C 13,C 12,C 11) -137.32 0.000483 1.03 -136.29
330. D(C 14,C 13,C 12,H 57) -138.14 0.000099 0.92 -137.22
331. D(C 14,C 13,C 12,H 56) 106.28 -0.000180 0.97 107.25
332. D(H 59,C 13,C 12,H 57) 99.76 -0.000027 1.13 100.89
333. D(C 14,C 13,C 12,C 11) -15.22 0.000609 0.83 -14.39
334. D(C 38,C 14,C 13,H 58) -112.62 -0.001223 -0.64 -113.25
335. D(C 38,C 14,C 13,H 59) 132.96 -0.001285 -0.57 132.39
336. D(C 15,C 14,C 13,H 58) 66.94 -0.000834 -0.40 66.54
337. D(C 15,C 14,C 13,H 59) -47.48 -0.000896 -0.34 -47.82
338. D(C 38,C 14,C 13,C 12) 10.65 -0.001164 -0.49 10.16
339. D(C 15,C 14,C 13,C 12) -169.79 -0.000776 -0.26 -170.05
340. D(H 60,C 15,C 14,C 38) 178.91 0.000070 -0.04 178.87
341. D(H 60,C 15,C 14,C 13) -0.66 -0.000311 -0.27 -0.93
342. D(C 16,C 15,C 14,C 38) -3.15 -0.000101 -0.12 -3.27
343. D(C 16,C 15,C 14,C 13) 177.28 -0.000481 -0.35 176.93
344. D(H 61,C 16,C 15,C 14) -177.47 -0.000087 0.19 -177.28
345. D(C 17,C 16,C 15,H 60) -179.21 -0.000157 -0.10 -179.30
346. D(C 17,C 16,C 15,C 14) 2.86 0.000021 -0.02 2.85
347. D(H 61,C 16,C 15,H 60) 0.46 -0.000266 0.11 0.57
348. D(C 39,C 17,C 16,H 61) -178.38 0.000134 -0.02 -178.40
349. D(C 39,C 17,C 16,C 15) 1.29 0.000025 0.18 1.47
350. D(C 18,C 17,C 16,H 61) 4.25 0.000078 0.08 4.33
351. D(C 18,C 17,C 16,C 15) -176.09 -0.000031 0.29 -175.80
352. D(H 63,C 18,C 17,C 39) 155.63 -0.000379 1.44 157.06
353. D(H 62,C 18,C 17,C 39) -87.62 -0.000487 1.70 -85.92
354. D(H 62,C 18,C 17,C 16) 89.73 -0.000441 1.60 91.33
355. D(H 63,C 18,C 17,C 16) -27.02 -0.000332 1.33 -25.68
356. D(C 19,C 18,C 17,C 39) 33.90 -0.000046 1.32 35.22
357. D(C 19,C 18,C 17,C 16) -148.74 0.000001 1.22 -147.53
358. D(H 65,C 19,C 18,H 63) 71.76 0.000532 -2.63 69.13
359. D(H 65,C 19,C 18,C 17) -166.74 0.000184 -2.49 -169.23
360. D(H 64,C 19,C 18,H 63) -45.76 0.000648 -2.85 -48.60
361. D(H 64,C 19,C 18,H 62) -163.31 0.000673 -3.03 -166.34
362. D(H 64,C 19,C 18,C 17) 75.74 0.000300 -2.71 73.04
363. D(C 20,C 19,C 18,H 63) -165.63 0.000763 -2.57 -168.19
364. D(H 65,C 19,C 18,H 62) -45.80 0.000557 -2.82 -48.61
365. D(C 20,C 19,C 18,H 62) 76.82 0.000788 -2.75 74.06
366. D(C 20,C 19,C 18,C 17) -44.13 0.000415 -2.43 -46.55
367. D(C 40,C 20,C 19,H 65) 155.55 -0.000046 2.28 157.83
368. D(C 40,C 20,C 19,H 64) -87.88 -0.000193 2.55 -85.33
369. D(C 40,C 20,C 19,C 18) 32.64 -0.000172 2.23 34.87
370. D(C 21,C 20,C 19,H 65) -27.66 -0.000137 2.35 -25.30
371. D(C 21,C 20,C 19,H 64) 88.91 -0.000284 2.63 91.54
372. D(C 21,C 20,C 19,C 18) -150.56 -0.000263 2.30 -148.26
373. D(C 22,C 21,C 20,C 19) -176.48 -0.000500 0.48 -176.00
374. D(H 66,C 21,C 20,C 40) -179.89 -0.000399 0.37 -179.52
375. D(H 66,C 21,C 20,C 19) 3.30 -0.000344 0.31 3.61
376. D(C 22,C 21,C 20,C 40) 0.33 -0.000555 0.54 0.87
377. D(C 42,C 22,C 21,H 66) -173.13 0.000394 0.29 -172.84
378. D(C 42,C 22,C 21,C 20) 6.66 0.000545 0.12 6.78
379. D(C 23,C 22,C 21,H 66) 8.50 0.000726 -0.03 8.47
380. D(C 23,C 22,C 21,C 20) -171.71 0.000878 -0.20 -171.91
381. D(H 67,C 23,C 22,C 42) -178.93 -0.000079 -0.08 -179.01
382. D(H 67,C 23,C 22,C 21) -0.57 -0.000403 0.24 -0.33
383. D(C 24,C 23,C 22,C 42) -0.74 -0.000727 0.46 -0.28
384. D(C 24,C 23,C 22,C 21) 177.61 -0.001050 0.78 178.40
385. D(C 29,C 24,C 23,H 67) -174.49 0.000217 0.35 -174.14
386. D(C 29,C 24,C 23,C 22) 7.33 0.000866 -0.19 7.14
387. D(C 25,C 24,C 23,H 67) 7.02 0.000949 -0.06 6.96
388. D(C 25,C 24,C 23,C 22) -171.17 0.001598 -0.59 -171.76
389. D(H 68,C 25,C 24,C 29) 177.84 -0.000502 0.36 178.20
390. D(H 68,C 25,C 24,C 23) -3.67 -0.001247 0.77 -2.90
391. D(C 26,C 25,C 24,C 29) -2.63 -0.001067 0.50 -2.13
392. D(C 26,C 25,C 24,C 23) 175.86 -0.001812 0.90 176.76
393. D(H 69,C 26,C 25,H 68) 3.64 0.000723 -0.17 3.48
394. D(H 69,C 26,C 25,C 24) -175.88 0.001303 -0.31 -176.19
395. D(C 27,C 26,C 25,H 68) -175.28 0.000407 -0.08 -175.35
396. D(C 27,C 26,C 25,C 24) 5.20 0.000988 -0.22 4.98
397. D(C 28,C 27,C 26,H 69) 179.51 -0.000100 -0.22 179.29
398. D(C 28,C 27,C 26,C 25) -1.54 0.000218 -0.31 -1.85
399. D(C 0,C 27,C 26,H 69) -4.96 0.000315 -0.35 -5.31
400. D(C 0,C 27,C 26,C 25) 173.99 0.000633 -0.44 173.54
401. D(C 28,C 27,C 0,H 43) 165.75 0.000302 0.26 166.01
402. D(C 28,C 27,C 0,C 1) -13.34 -0.000677 0.42 -12.92
403. D(C 26,C 27,C 0,H 43) -9.76 -0.000147 0.40 -9.36
404. D(C 26,C 27,C 0,C 1) 171.16 -0.001126 0.56 171.71
405. D(C 33,C 28,C 27,C 26) 172.55 0.000336 -0.10 172.45
406. D(C 33,C 28,C 27,C 0) -3.00 -0.000061 0.06 -2.94
407. D(C 29,C 28,C 27,C 26) -4.73 -0.001237 0.54 -4.18
408. D(C 29,C 28,C 27,C 0) 179.73 -0.001634 0.70 180.43
409. D(C 30,C 29,C 28,C 33) 14.84 0.000662 -0.03 14.80
410. D(C 30,C 29,C 28,C 27) -167.83 0.002376 -0.65 -168.48
411. D(C 24,C 29,C 28,C 33) -170.19 -0.000598 0.36 -169.83
412. D(C 24,C 29,C 28,C 27) 7.14 0.001117 -0.26 6.88
413. D(C 30,C 29,C 24,C 25) 171.54 -0.001157 0.13 171.67
414. D(C 30,C 29,C 24,C 23) -7.00 -0.000483 -0.26 -7.26
415. D(C 28,C 29,C 24,C 25) -3.44 0.000175 -0.26 -3.70
416. D(C 28,C 29,C 24,C 23) 178.02 0.000849 -0.65 177.36
417. D(C 42,C 30,C 29,C 28) 174.89 -0.001551 0.82 175.70
418. D(C 42,C 30,C 29,C 24) 0.02 -0.000197 0.42 0.44
419. D(C 31,C 30,C 29,C 28) 4.14 -0.001123 0.53 4.67
420. D(C 31,C 30,C 29,C 24) -170.72 0.000231 0.13 -170.60
421. D(C 34,C 31,C 30,C 42) -4.20 -0.000703 -0.33 -4.54
422. D(C 34,C 31,C 30,C 29) 166.45 -0.000935 -0.04 166.40
423. D(C 32,C 31,C 30,C 42) -179.19 -0.000595 -0.75 -179.94
424. D(C 32,C 31,C 30,C 29) -8.54 -0.000827 -0.46 -9.00
425. D(C 33,C 32,C 31,C 34) 178.66 0.001879 -0.52 178.14
426. D(C 33,C 32,C 31,C 30) -6.59 0.001481 -0.09 -6.68
427. D(C 5,C 32,C 31,C 34) -12.99 0.000208 0.62 -12.38
428. D(C 5,C 32,C 31,C 30) 161.76 -0.000190 1.05 162.80
429. D(C 33,C 32,C 5,C 6) -162.57 0.004301 -0.49 -163.05
430. D(C 33,C 32,C 5,C 4) 4.21 0.000251 -1.74 2.47
431. D(C 31,C 32,C 5,C 6) 29.90 0.007608 -1.66 28.24
432. D(C 31,C 32,C 5,C 4) -163.32 0.003558 -2.92 -166.24
433. D(H 70,C 33,C 32,C 5) 99.58 0.004120 -0.45 99.13
434. D(C 28,C 33,C 32,C 31) 24.51 0.000565 0.66 25.17
435. D(C 28,C 33,C 32,C 5) -142.39 0.005818 -0.68 -143.07
436. D(C 2,C 33,C 32,C 5) -22.01 0.003032 -0.12 -22.13
437. D(H 70,C 33,C 28,C 29) 89.87 -0.000058 -0.87 89.00
438. D(H 70,C 33,C 28,C 27) -87.49 -0.001697 -0.23 -87.72
439. D(C 32,C 33,C 28,C 29) -28.56 -0.000979 -0.65 -29.21
440. D(C 32,C 33,C 28,C 27) 154.08 -0.002618 -0.01 154.07
441. D(C 2,C 33,C 28,C 29) -148.32 0.003851 -1.19 -149.52
442. D(C 2,C 33,C 28,C 27) 34.32 0.002212 -0.56 33.76
443. D(H 70,C 33,C 2,H 45) -177.00 0.000620 0.76 -176.25
444. D(H 70,C 33,C 2,C 3) -63.17 -0.001792 0.92 -62.24
445. D(H 70,C 33,C 2,C 1) 67.29 0.000134 0.58 67.88
446. D(C 32,C 33,C 2,H 45) -59.20 -0.001822 0.53 -58.67
447. D(C 32,C 33,C 2,C 3) 54.63 -0.004234 0.70 55.33
448. D(C 2,C 33,C 32,C 31) 144.88 -0.002221 1.22 146.11
449. D(C 32,C 33,C 2,C 1) -174.91 -0.002308 0.36 -174.55
450. D(C 28,C 33,C 2,H 45) 65.36 -0.001046 0.96 66.31
451. D(C 28,C 33,C 2,C 3) 179.19 -0.003458 1.12 180.32
452. D(H 70,C 33,C 32,C 31) -93.52 -0.001132 0.89 -92.63
453. D(C 28,C 33,C 2,C 1) -50.35 -0.001532 0.78 -49.57
454. D(C 36,C 34,C 31,C 32) -177.66 0.000760 0.33 -177.32
455. D(C 36,C 34,C 31,C 30) 7.44 0.001101 -0.10 7.34
456. D(C 35,C 34,C 31,C 32) 1.81 0.001379 0.29 2.11
457. D(C 35,C 34,C 31,C 30) -173.09 0.001721 -0.14 -173.23
458. D(C 10,C 35,C 34,C 31) -178.82 0.001237 -1.10 -179.92
459. D(C 6,C 35,C 34,C 36) 174.45 0.000887 -0.21 174.24
460. D(C 6,C 35,C 34,C 31) -5.04 0.000275 -0.16 -5.19
461. D(C 34,C 35,C 10,C 11) 8.59 -0.000327 0.92 9.50
462. D(C 34,C 35,C 10,C 9) -169.31 0.001121 0.65 -168.65
463. D(C 6,C 35,C 10,C 11) -164.67 0.001763 -0.16 -164.83
464. D(C 6,C 35,C 10,C 9) 17.44 0.003211 -0.42 17.01
465. D(C 34,C 35,C 6,C 7) -169.86 0.001127 -1.75 -171.61
466. D(C 34,C 35,C 6,C 5) 21.60 0.004279 -1.00 20.59
467. D(C 10,C 35,C 6,C 7) 3.73 0.000008 -0.81 2.92
468. D(C 10,C 35,C 34,C 36) 0.66 0.001849 -1.15 -0.49
469. D(C 10,C 35,C 6,C 5) -164.81 0.003160 -0.07 -164.88
470. D(C 41,C 36,C 34,C 35) 174.01 -0.001895 0.70 174.71
471. D(C 41,C 36,C 34,C 31) -6.51 -0.001261 0.65 -5.85
472. D(C 37,C 36,C 34,C 35) -3.89 -0.000537 0.22 -3.67
473. D(C 37,C 36,C 34,C 31) 175.59 0.000096 0.18 175.76
474. D(C 38,C 37,C 36,C 34) 176.46 -0.001314 0.57 177.03
475. D(C 11,C 37,C 36,C 41) -179.74 -0.000586 0.52 -179.22
476. D(C 11,C 37,C 36,C 34) -1.82 -0.001920 0.99 -0.83
477. D(C 38,C 37,C 11,C 12) -1.25 -0.000973 0.38 -0.87
478. D(C 38,C 37,C 11,C 10) -167.22 0.002654 -0.91 -168.13
479. D(C 36,C 37,C 11,C 12) 177.03 -0.000326 -0.02 177.01
480. D(C 38,C 37,C 36,C 41) -1.46 0.000020 0.10 -1.36
481. D(C 36,C 37,C 11,C 10) 11.06 0.003301 -1.32 9.74
482. D(C 39,C 38,C 37,C 36) -2.26 -0.000044 0.14 -2.12
483. D(C 39,C 38,C 37,C 11) 176.02 0.000600 -0.26 175.75
484. D(C 14,C 38,C 37,C 36) 177.40 -0.000421 0.40 177.80
485. D(C 14,C 38,C 37,C 11) -4.33 0.000223 -0.01 -4.33
486. D(C 39,C 38,C 14,C 15) -0.66 0.000104 0.09 -0.57
487. D(C 39,C 38,C 14,C 13) 178.89 0.000498 0.34 179.22
488. D(C 37,C 38,C 14,C 15) 179.68 0.000483 -0.16 179.52
489. D(C 37,C 38,C 14,C 13) -0.77 0.000876 0.08 -0.69
490. D(C 40,C 39,C 38,C 14) -174.63 0.000256 -0.34 -174.97
491. D(C 17,C 39,C 38,C 37) -175.59 -0.000422 0.32 -175.28
492. D(C 17,C 39,C 38,C 14) 4.74 -0.000053 0.07 4.81
493. D(C 40,C 39,C 17,C 18) -8.34 -0.000304 0.11 -8.23
494. D(C 40,C 39,C 17,C 16) 174.30 -0.000325 0.20 174.50
495. D(C 38,C 39,C 17,C 18) 172.29 0.000016 -0.30 172.00
496. D(C 40,C 39,C 38,C 37) 5.03 -0.000112 -0.09 4.95
497. D(C 38,C 39,C 17,C 16) -5.07 -0.000006 -0.20 -5.27
498. D(C 41,C 40,C 20,C 21) -6.54 -0.000068 -0.69 -7.22
499. D(C 41,C 40,C 20,C 19) 170.28 -0.000156 -0.60 169.68
500. D(C 39,C 40,C 20,C 21) 176.23 0.000068 -0.91 175.31
501. D(C 39,C 40,C 20,C 19) -6.95 -0.000020 -0.83 -7.79
502. D(C 41,C 40,C 39,C 38) -4.15 0.000163 -0.23 -4.37
503. D(C 41,C 40,C 39,C 17) 176.48 0.000480 -0.63 175.85
504. D(C 20,C 40,C 39,C 38) 173.08 0.000024 0.00 173.08
505. D(C 20,C 40,C 39,C 17) -6.29 0.000342 -0.40 -6.69
506. D(C 42,C 41,C 40,C 39) -177.16 0.000444 0.38 -176.79
507. D(C 42,C 41,C 40,C 20) 5.62 0.000656 0.15 5.76
508. D(C 36,C 41,C 40,C 39) 0.42 -0.000172 0.48 0.90
509. D(C 36,C 41,C 40,C 20) -176.80 0.000040 0.25 -176.55
510. D(C 42,C 41,C 36,C 37) -179.99 -0.000535 -0.32 -180.31
511. D(C 42,C 41,C 36,C 34) 2.10 0.000856 -0.80 1.30
512. D(C 40,C 41,C 36,C 37) 2.39 0.000073 -0.41 1.97
513. D(C 40,C 41,C 36,C 34) -175.52 0.001464 -0.89 -176.42
514. D(C 30,C 42,C 41,C 36) 1.10 -0.000333 0.38 1.48
515. D(C 22,C 42,C 41,C 40) 1.37 -0.000608 0.52 1.88
516. D(C 22,C 42,C 41,C 36) -176.25 0.000031 0.42 -175.84
517. D(C 41,C 42,C 30,C 31) 0.03 0.000457 0.18 0.21
518. D(C 41,C 42,C 30,C 29) -170.68 0.000911 -0.10 -170.78
519. D(C 22,C 42,C 30,C 31) 177.35 0.000076 0.15 177.50
520. D(C 22,C 42,C 30,C 29) 6.64 0.000531 -0.13 6.51
521. D(C 41,C 42,C 22,C 23) 171.01 -0.000248 -0.35 170.66
522. D(C 41,C 42,C 22,C 21) -7.38 0.000068 -0.65 -8.03
523. D(C 30,C 42,C 22,C 23) -6.40 0.000055 -0.31 -6.71
524. D(C 30,C 42,C 41,C 40) 178.72 -0.000972 0.48 179.20
525. D(C 30,C 42,C 22,C 21) 175.21 0.000371 -0.62 174.59
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 49 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.871817 -2.272037 4.587614
C 5.799065 -1.946226 3.294201
C 7.006940 -1.382412 2.610152
C 6.974111 -1.371608 1.091314
C 7.977066 -0.341569 0.569590
C 9.345385 -0.528331 1.237570
C 10.453578 -0.196480 0.552617
C 10.500443 0.266453 -0.892591
C 11.125820 1.662435 -0.870632
C 12.607129 1.486485 -0.567679
C 12.808745 0.670499 0.684866
C 14.037233 0.578363 1.284377
C 15.192748 1.249916 0.598533
C 16.549991 1.183120 1.299468
C 16.517466 0.754564 2.736706
C 17.678048 0.879295 3.468559
C 17.710555 0.563098 4.822842
C 16.592125 0.061736 5.447476
C 16.600599 -0.189890 6.926600
C 15.724586 -1.378373 7.297680
C 14.385406 -1.324202 6.623432
C 13.282368 -1.834577 7.229269
C 12.017000 -1.871496 6.577569
C 10.866463 -2.239416 7.258877
C 9.622419 -2.241609 6.622115
C 8.409393 -2.445311 7.328119
C 7.208024 -2.376715 6.688387
C 7.148931 -2.204380 5.284628
C 8.316531 -2.067607 4.570356
C 9.572588 -2.008222 5.219689
C 10.733885 -1.629195 4.513142
C 10.627577 -1.193752 3.118361
C 9.431743 -1.325584 2.428556
C 8.295907 -2.053037 3.070634
C 11.769457 -0.540847 2.539920
C 11.686676 0.027242 1.257400
C 13.004896 -0.464356 3.239725
C 14.130075 0.099942 2.618200
C 15.360063 0.235898 3.343497
C 15.418973 -0.159940 4.699809
C 14.282253 -0.789195 5.301140
C 13.096741 -0.928366 4.585144
C 11.938897 -1.493725 5.203809
H 5.010378 -2.606977 5.146025
H 4.886246 -2.045792 2.725860
H 7.133676 -0.337992 2.948720
H 5.956768 -1.158491 0.753304
H 7.267974 -2.342531 0.685881
H 7.604111 0.676971 0.617183
H 8.132022 -0.603075 -0.478448
H 9.517164 0.302766 -1.355961
H 11.123329 -0.400474 -1.490068
H 11.002615 2.198368 -1.815583
H 10.636320 2.245589 -0.088907
H 13.075351 0.945471 -1.402757
H 13.102215 2.458009 -0.508595
H 14.917965 2.300172 0.456283
H 15.289460 0.819161 -0.403444
H 17.215363 0.496688 0.765340
H 17.021892 2.168716 1.248227
H 18.568126 1.262091 2.988013
H 18.621762 0.711203 5.385100
H 16.239763 0.708923 7.439611
H 17.625941 -0.365959 7.260723
H 16.224666 -2.303248 6.985927
H 15.591805 -1.427805 8.380342
H 13.346263 -2.234821 8.232137
H 10.929145 -2.509132 8.304072
H 8.462072 -2.651008 8.387516
H 6.280944 -2.471021 7.235309
H 8.365640 -3.105904 2.750549
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.096125 -4.293527 8.669333
1 C 6.0000 0 12.011 10.958645 -3.677834 6.225139
2 C 6.0000 0 12.011 13.241198 -2.612379 4.932473
3 C 6.0000 0 12.011 13.179160 -2.591964 2.062285
4 C 6.0000 0 12.011 15.074471 -0.645471 1.076370
5 C 6.0000 0 12.011 17.660218 -0.998401 2.338668
6 C 6.0000 0 12.011 19.754400 -0.371293 1.044295
7 C 6.0000 0 12.011 19.842961 0.503524 -1.686752
8 C 6.0000 0 12.011 21.024754 3.141548 -1.645256
9 C 6.0000 0 12.011 23.824022 2.809050 -1.072758
10 C 6.0000 0 12.011 24.205020 1.267060 1.294209
11 C 6.0000 0 12.011 26.526526 1.092948 2.427121
12 C 6.0000 0 12.011 28.710133 2.361999 1.131063
13 C 6.0000 0 12.011 31.274951 2.235772 2.455639
14 C 6.0000 0 12.011 31.213487 1.425920 5.171624
15 C 6.0000 0 12.011 33.406669 1.661627 6.554626
16 C 6.0000 0 12.011 33.468098 1.064101 9.113851
17 C 6.0000 0 12.011 31.354573 0.116664 10.294238
18 C 6.0000 0 12.011 31.370586 -0.358840 13.089377
19 C 6.0000 0 12.011 29.715161 -2.604747 13.790616
20 C 6.0000 0 12.011 27.184478 -2.502378 12.516472
21 C 6.0000 0 12.011 25.100039 -3.466849 13.661339
22 C 6.0000 0 12.011 22.708838 -3.536615 12.429805
23 C 6.0000 0 12.011 20.534638 -4.231882 13.717290
24 C 6.0000 0 12.011 18.183736 -4.236027 12.513984
25 C 6.0000 0 12.011 15.891449 -4.620968 13.848138
26 C 6.0000 0 12.011 13.621191 -4.491340 12.639220
27 C 6.0000 0 12.011 13.509522 -4.165675 9.986499
28 C 6.0000 0 12.011 15.715965 -3.907210 8.636721
29 C 6.0000 0 12.011 18.089570 -3.794989 9.863783
30 C 6.0000 0 12.011 20.284104 -3.078732 8.528602
31 C 6.0000 0 12.011 20.083210 -2.255864 5.892848
32 C 6.0000 0 12.011 17.823411 -2.504991 4.589306
33 C 6.0000 0 12.011 15.676991 -3.879678 5.802657
34 C 6.0000 0 12.011 22.241050 -1.022052 4.799753
35 C 6.0000 0 12.011 22.084616 0.051480 2.376142
36 C 6.0000 0 12.011 24.575692 -0.877506 6.122192
37 C 6.0000 0 12.011 26.701971 0.188863 4.947680
38 C 6.0000 0 12.011 29.026313 0.445783 6.318294
39 C 6.0000 0 12.011 29.137636 -0.302243 8.881352
40 C 6.0000 0 12.011 26.989547 -1.491362 10.017704
41 C 6.0000 0 12.011 24.749253 -1.754358 8.664667
42 C 6.0000 0 12.011 22.561245 -2.822731 9.833773
43 H 1.0000 0 1.008 9.468242 -4.926473 9.724578
44 H 1.0000 0 1.008 9.233667 -3.865987 5.151128
45 H 1.0000 0 1.008 13.480695 -0.638712 5.572273
46 H 1.0000 0 1.008 11.256660 -2.189231 1.423538
47 H 1.0000 0 1.008 13.734480 -4.426742 1.296127
48 H 1.0000 0 1.008 14.369687 1.279289 1.166307
49 H 1.0000 0 1.008 15.367295 -1.139646 -0.904136
50 H 1.0000 0 1.008 17.984834 0.572145 -2.562396
51 H 1.0000 0 1.008 21.020045 -0.756786 -2.815821
52 H 1.0000 0 1.008 20.791929 4.154313 -3.430954
53 H 1.0000 0 1.008 20.099732 4.243549 -0.168009
54 H 1.0000 0 1.008 24.708832 1.786681 -2.650827
55 H 1.0000 0 1.008 24.759599 4.644964 -0.961104
56 H 1.0000 0 1.008 28.190868 4.346695 0.862251
57 H 1.0000 0 1.008 28.892892 1.547990 -0.762399
58 H 1.0000 0 1.008 32.532322 0.938605 1.446283
59 H 1.0000 0 1.008 32.166714 4.098280 2.358808
60 H 1.0000 0 1.008 35.088674 2.385007 5.646526
61 H 1.0000 0 1.008 35.190030 1.343979 10.176364
62 H 1.0000 0 1.008 30.688705 1.339670 14.058827
63 H 1.0000 0 1.008 33.308201 -0.691562 13.720779
64 H 1.0000 0 1.008 30.660175 -4.352508 13.201489
65 H 1.0000 0 1.008 29.464241 -2.698160 15.836552
66 H 1.0000 0 1.008 25.220782 -4.223200 15.556484
67 H 1.0000 0 1.008 20.653090 -4.741573 15.692422
68 H 1.0000 0 1.008 15.990999 -5.009679 15.850107
69 H 1.0000 0 1.008 11.869265 -4.669553 13.672752
70 H 1.0000 0 1.008 15.808768 -5.869308 5.197785
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:51.081
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.76974986550492
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4693152 -0.108469E+03 0.103E-01 1.54 0.0 T
2 -108.4693168 -0.160787E-05 0.607E-02 1.54 1.0 T
3 -108.4692903 0.264628E-04 0.169E-02 1.54 1.0 T
4 -108.4693192 -0.288653E-04 0.206E-03 1.54 5.8 T
5 -108.4693193 -0.181293E-06 0.986E-04 1.54 12.0 T
6 -108.4693194 -0.174097E-07 0.574E-04 1.54 20.7 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6498629 -17.6837
... ... ... ...
94 2.0000 -0.3850504 -10.4778
95 2.0000 -0.3816071 -10.3841
96 2.0000 -0.3783663 -10.2959
97 2.0000 -0.3687286 -10.0336
98 2.0000 -0.3649362 -9.9304
99 2.0000 -0.3608708 -9.8198
100 2.0000 -0.3354370 -9.1277 (HOMO)
101 -0.2788224 -7.5871 (LUMO)
102 -0.2453374 -6.6760
103 -0.2402537 -6.5376
104 -0.2302974 -6.2667
105 -0.2194280 -5.9709
... ... ...
200 0.7590515 20.6548
-------------------------------------------------------------
HL-Gap 0.0566146 Eh 1.5406 eV
Fermi-level -0.3071297 Eh -8.3574 eV
SCC (total) 0 d, 0 h, 0 min, 0.158 sec
SCC setup ... 0 min, 0.001 sec ( 0.398%)
Dispersion ... 0 min, 0.002 sec ( 1.284%)
classical contributions ... 0 min, 0.000 sec ( 0.227%)
integral evaluation ... 0 min, 0.023 sec ( 14.594%)
iterations ... 0 min, 0.058 sec ( 36.767%)
molecular gradient ... 0 min, 0.073 sec ( 46.097%)
printout ... 0 min, 0.001 sec ( 0.613%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.545247563365 Eh ::
:: gradient norm 0.110021400061 Eh/a0 ::
:: HOMO-LUMO gap 1.540562203244 eV ::
::.................................................::
:: SCC energy -108.469319364549 Eh ::
:: -> isotropic ES 0.005672640977 Eh ::
:: -> anisotropic ES 0.012228114652 Eh ::
:: -> anisotropic XC 0.047350933647 Eh ::
:: -> dispersion -0.113283917073 Eh ::
:: repulsion energy 1.924252824182 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.545247563365 Eh |
| GRADIENT NORM 0.110021400061 Eh/α |
| HOMO-LUMO GAP 1.540562203244 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:51.271
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.189 sec
* cpu-time: 0 d, 0 h, 0 min, 0.171 sec
* ratio c/w: 0.905 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.158 sec
* cpu-time: 0 d, 0 h, 0 min, 0.140 sec
* ratio c/w: 0.887 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.545247563370
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.545247563 Eh
Current gradient norm .... 0.110021400 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 .... 0.015933054
Lowest eigenvalues of augmented Hessian:
-1.674235524 -0.012867315 0.000038049 0.006610330 0.010038618
Warning: RFO finds a terribly low value for the scaling factor
Trying a QUASI-NEWTON step instead
Doing a quasi-Newton Step:
Inverting the Hessian .... done
Computing the step .... done
Length of the computed step .... 1.609168688
Warning: the length of the step is outside the trust region - QNStep is scaled down
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0488911430 RMS(Int)= 0.3870269123
Iter 1: RMS(Cart)= 0.0010633793 RMS(Int)= 0.0003730066
Iter 2: RMS(Cart)= 0.0000448335 RMS(Int)= 0.0000166123
Iter 3: RMS(Cart)= 0.0000024965 RMS(Int)= 0.0000009711
Iter 4: RMS(Cart)= 0.0000001221 RMS(Int)= 0.0000000536
Iter 5: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000029
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0042327562 0.0000050000 NO
RMS gradient 0.0026796629 0.0001000000 NO
MAX gradient 0.0326669784 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0750713170 0.0040000000 NO
........................................................
Max(Bonds) 0.0023 Max(Angles) 0.82
Max(Dihed) 4.30 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) 1.3358 0.004613 0.0001 1.3359
2. B(C 2,C 1) 1.4983 0.002567 0.0002 1.4985
3. B(C 3,C 2) 1.5192 0.001563 -0.0001 1.5191
4. B(C 4,C 3) 1.5294 0.005521 0.0007 1.5301
5. B(C 5,C 4) 1.5341 0.002524 -0.0010 1.5331
6. B(C 6,C 5) 1.3444 -0.032667 -0.0002 1.3442
7. B(C 7,C 6) 1.5183 0.005053 -0.0016 1.5166
8. B(C 8,C 7) 1.5298 0.004175 -0.0001 1.5297
9. B(C 9,C 8) 1.5222 0.001592 -0.0010 1.5212
10. B(C 10,C 9) 1.5084 0.001699 0.0003 1.5088
11. B(C 11,C 10) 1.3701 -0.006601 -0.0009 1.3691
12. B(C 12,C 11) 1.5022 -0.001338 -0.0003 1.5019
13. B(C 13,C 12) 1.5290 -0.000199 0.0004 1.5294
14. B(C 14,C 13) 1.5001 0.000386 0.0003 1.5004
15. B(C 15,C 14) 1.3777 0.000041 -0.0002 1.3775
16. B(C 16,C 15) 1.3911 0.000696 0.0007 1.3918
17. B(C 17,C 16) 1.3757 0.001039 -0.0006 1.3751
18. B(C 18,C 17) 1.5004 -0.000063 0.0001 1.5005
19. B(C 19,C 18) 1.5224 -0.000094 -0.0001 1.5223
20. B(C 20,C 19) 1.5003 0.000597 -0.0003 1.5000
21. B(C 21,C 20) 1.3580 0.001084 -0.0003 1.3577
22. B(C 22,C 21) 1.4238 0.002836 0.0007 1.4246
23. B(C 23,C 22) 1.3868 0.001685 0.0000 1.3869
24. B(C 24,C 23) 1.3975 0.002247 0.0005 1.3980
25. B(C 25,C 24) 1.4182 0.002545 0.0001 1.4183
26. B(C 26,C 25) 1.3628 0.002753 0.0002 1.3630
27. B(C 27,C 26) 1.4155 0.001165 0.0003 1.4159
28. B(C 27,C 0) 1.4565 0.000805 0.0000 1.4565
29. B(C 28,C 27) 1.3756 -0.004351 -0.0006 1.3749
30. B(C 29,C 28) 1.4152 0.005369 -0.0003 1.4149
31. B(C 29,C 24) 1.4226 -0.000896 -0.0002 1.4223
32. B(C 30,C 29) 1.4112 -0.002857 -0.0005 1.4107
33. B(C 31,C 30) 1.4650 0.009736 0.0010 1.4660
34. B(C 32,C 31) 1.3868 -0.009407 -0.0007 1.3861
35. B(C 32,C 5) 1.4358 0.010097 0.0012 1.4370
36. B(C 33,C 32) 1.4938 -0.007835 -0.0009 1.4930
37. B(C 33,C 28) 1.4999 -0.001089 -0.0008 1.4992
38. B(C 33,C 2) 1.5242 -0.001193 0.0004 1.5246
39. B(C 34,C 31) 1.4369 0.009028 -0.0022 1.4347
40. B(C 35,C 34) 1.4051 -0.005409 -0.0005 1.4047
41. B(C 35,C 10) 1.4144 -0.004678 0.0010 1.4155
42. B(C 35,C 6) 1.4378 0.006483 0.0023 1.4401
43. B(C 36,C 34) 1.4219 0.000459 0.0008 1.4227
44. B(C 37,C 36) 1.4038 -0.001576 -0.0010 1.4028
45. B(C 37,C 11) 1.4201 0.001277 0.0006 1.4207
46. B(C 38,C 37) 1.4344 -0.001202 -0.0006 1.4337
47. B(C 38,C 14) 1.4060 0.000764 0.0001 1.4061
48. B(C 39,C 38) 1.4141 -0.000742 -0.0001 1.4140
49. B(C 39,C 17) 1.4087 0.000403 0.0005 1.4092
50. B(C 40,C 39) 1.4317 0.001400 -0.0008 1.4309
51. B(C 40,C 20) 1.4301 0.001967 0.0007 1.4309
52. B(C 41,C 40) 1.3919 -0.002652 -0.0003 1.3916
53. B(C 41,C 36) 1.4261 0.000216 -0.0003 1.4258
54. B(C 42,C 41) 1.4293 0.004594 -0.0004 1.4289
55. B(C 42,C 30) 1.3955 -0.001927 -0.0008 1.3947
56. B(C 42,C 22) 1.4269 0.000146 0.0001 1.4270
57. B(H 43,C 0) 1.0799 0.000128 -0.0000 1.0798
58. B(H 44,C 1) 1.0799 0.000130 0.0001 1.0800
59. B(H 45,C 2) 1.1052 0.000515 -0.0004 1.1048
60. B(H 46,C 3) 1.0930 0.000150 0.0001 1.0931
61. B(H 47,C 3) 1.0924 0.000077 -0.0001 1.0924
62. B(H 48,C 4) 1.0857 -0.000927 0.0005 1.0863
63. B(H 49,C 4) 1.0912 -0.001138 0.0012 1.0924
64. B(H 50,C 7) 1.0876 0.000324 0.0002 1.0878
65. B(H 51,C 7) 1.0908 -0.000488 0.0002 1.0909
66. B(H 52,C 8) 1.0933 0.000808 -0.0002 1.0931
67. B(H 53,C 8) 1.0912 -0.000367 0.0002 1.0914
68. B(H 54,C 9) 1.0997 0.001000 -0.0004 1.0993
69. B(H 55,C 9) 1.0920 0.000297 0.0002 1.0922
70. B(H 56,C 12) 1.0949 0.000030 -0.0000 1.0949
71. B(H 57,C 12) 1.0949 0.000465 0.0001 1.0950
72. B(H 58,C 13) 1.0951 -0.000065 -0.0002 1.0949
73. B(H 59,C 13) 1.0939 0.000213 0.0001 1.0940
74. B(H 60,C 15) 1.0815 0.000263 0.0000 1.0815
75. B(H 61,C 16) 1.0809 0.000125 -0.0000 1.0809
76. B(H 62,C 18) 1.0960 0.000104 0.0000 1.0960
77. B(H 63,C 18) 1.0927 0.000079 -0.0002 1.0925
78. B(H 64,C 19) 1.0967 0.000151 -0.0000 1.0966
79. B(H 65,C 19) 1.0919 -0.000097 -0.0001 1.0918
80. B(H 66,C 21) 1.0817 0.000182 -0.0000 1.0817
81. B(H 67,C 23) 1.0813 0.000076 0.0000 1.0813
82. B(H 68,C 25) 1.0805 -0.000106 0.0001 1.0805
83. B(H 69,C 26) 1.0805 0.000031 -0.0000 1.0805
84. B(H 70,C 33) 1.1027 -0.000790 0.0003 1.1030
85. A(C 1,C 0,C 27) 119.99 -0.002573 0.07 120.05
86. A(C 27,C 0,H 43) 117.80 0.001090 -0.04 117.76
87. A(C 1,C 0,H 43) 122.20 0.001498 -0.03 122.17
88. A(C 0,C 1,C 2) 119.34 0.000157 0.17 119.50
89. A(C 0,C 1,H 44) 122.22 -0.000239 -0.06 122.16
90. A(C 2,C 1,H 44) 118.42 0.000067 -0.13 118.28
91. A(C 33,C 2,H 45) 103.08 -0.000171 0.55 103.63
92. A(C 3,C 2,C 33) 108.87 0.000756 -0.61 108.26
93. A(C 1,C 2,H 45) 107.95 0.000815 -0.07 107.88
94. A(C 1,C 2,C 33) 112.23 -0.000948 0.01 112.24
95. A(C 1,C 2,C 3) 116.21 0.001420 0.04 116.25
96. A(C 3,C 2,H 45) 107.58 -0.002141 0.17 107.75
97. A(C 2,C 3,C 4) 109.37 0.002838 0.25 109.62
98. A(C 4,C 3,H 46) 111.94 -0.001213 -0.43 111.51
99. A(C 2,C 3,H 47) 111.03 0.000664 -0.33 110.71
100. A(C 4,C 3,H 47) 107.19 -0.000708 0.27 107.47
101. A(C 2,C 3,H 46) 109.31 -0.002093 0.30 109.61
102. A(H 46,C 3,H 47) 107.99 0.000524 -0.08 107.91
103. A(C 3,C 4,H 48) 113.05 0.001462 -0.25 112.81
104. A(C 3,C 4,H 49) 105.03 -0.001012 -0.45 104.58
105. A(C 5,C 4,H 48) 113.67 0.005054 -0.59 113.08
106. A(C 3,C 4,C 5) 110.76 -0.003333 0.82 111.58
107. A(H 48,C 4,H 49) 108.40 0.000494 -0.06 108.34
108. A(C 5,C 4,H 49) 105.21 -0.003427 0.42 105.63
109. A(C 4,C 5,C 6) 118.90 -0.004332 -0.32 118.58
110. A(C 4,C 5,C 32) 118.84 -0.007683 -0.52 118.32
111. A(C 6,C 5,C 32) 120.67 0.011222 0.34 121.01
112. A(C 7,C 6,C 35) 113.12 -0.004650 0.04 113.16
113. A(C 5,C 6,C 35) 119.71 0.002545 -0.11 119.60
114. A(C 5,C 6,C 7) 125.85 0.001414 -0.46 125.39
115. A(C 6,C 7,H 51) 110.65 0.003509 -0.30 110.35
116. A(C 8,C 7,H 50) 110.20 -0.000281 -0.14 110.06
117. A(C 6,C 7,H 50) 112.82 -0.000393 -0.16 112.66
118. A(C 6,C 7,C 8) 106.09 -0.002605 0.50 106.59
119. A(H 50,C 7,H 51) 107.66 -0.000947 0.16 107.82
120. A(C 8,C 7,H 51) 109.41 0.000786 -0.08 109.33
121. A(C 7,C 8,C 9) 107.17 0.001179 0.08 107.25
122. A(C 9,C 8,H 52) 109.78 -0.001491 0.23 110.00
123. A(C 7,C 8,H 52) 112.88 0.000087 -0.14 112.74
124. A(C 9,C 8,H 53) 110.84 0.000947 -0.22 110.62
125. A(H 52,C 8,H 53) 107.86 -0.000142 -0.02 107.83
126. A(C 7,C 8,H 53) 108.33 -0.000534 0.06 108.39
127. A(C 8,C 9,H 55) 110.43 0.000475 -0.10 110.33
128. A(C 10,C 9,H 55) 112.07 0.001156 -0.24 111.83
129. A(C 8,C 9,C 10) 110.97 -0.000329 -0.17 110.80
130. A(C 10,C 9,H 54) 107.91 -0.000469 0.25 108.16
131. A(C 8,C 9,H 54) 108.67 -0.000571 0.28 108.94
132. A(H 54,C 9,H 55) 106.60 -0.000342 0.02 106.62
133. A(C 11,C 10,C 35) 120.24 -0.000011 0.20 120.44
134. A(C 9,C 10,C 35) 118.43 -0.001947 0.05 118.48
135. A(C 9,C 10,C 11) 121.30 0.001924 -0.30 121.01
136. A(C 10,C 11,C 37) 119.49 -0.001328 -0.09 119.40
137. A(C 12,C 11,C 37) 121.95 0.001920 0.04 121.99
138. A(C 10,C 11,C 12) 117.38 -0.001167 0.26 117.64
139. A(H 56,C 12,H 57) 106.30 -0.000042 -0.05 106.25
140. A(C 13,C 12,H 57) 108.90 0.000124 0.13 109.03
141. A(C 11,C 12,C 13) 117.00 -0.000466 0.04 117.04
142. A(C 11,C 12,H 57) 108.05 0.000521 -0.18 107.87
143. A(C 13,C 12,H 56) 108.92 0.000487 -0.08 108.84
144. A(C 11,C 12,H 56) 107.16 -0.000601 0.13 107.30
145. A(C 12,C 13,C 14) 115.62 -0.000569 0.02 115.65
146. A(H 58,C 13,H 59) 106.25 -0.000154 -0.02 106.22
147. A(C 12,C 13,H 59) 108.79 0.000033 0.05 108.84
148. A(C 14,C 13,H 59) 108.16 0.000334 -0.19 107.97
149. A(C 14,C 13,H 58) 107.54 0.000069 0.13 107.67
150. A(C 12,C 13,H 58) 110.07 0.000315 0.00 110.07
151. A(C 13,C 14,C 15) 117.70 -0.000723 0.02 117.72
152. A(C 15,C 14,C 38) 119.84 0.000107 -0.02 119.82
153. A(C 13,C 14,C 38) 122.46 0.000617 -0.01 122.46
154. A(C 14,C 15,C 16) 121.08 -0.000242 0.05 121.13
155. A(C 16,C 15,H 60) 119.59 0.000294 -0.05 119.54
156. A(C 14,C 15,H 60) 119.29 -0.000057 -0.00 119.29
157. A(C 15,C 16,H 61) 119.67 0.000081 -0.01 119.65
158. A(C 17,C 16,H 61) 119.94 0.000141 0.05 119.99
159. A(C 15,C 16,C 17) 120.39 -0.000223 -0.04 120.35
160. A(C 18,C 17,C 39) 120.10 0.000456 -0.33 119.77
161. A(C 16,C 17,C 39) 119.57 0.000192 -0.02 119.55
162. A(C 16,C 17,C 18) 120.28 -0.000647 0.35 120.62
163. A(C 19,C 18,H 62) 109.67 0.000362 -0.11 109.56
164. A(C 19,C 18,H 63) 109.85 -0.000073 0.23 110.08
165. A(H 62,C 18,H 63) 107.33 -0.000169 0.12 107.45
166. A(C 17,C 18,H 63) 109.50 -0.000055 0.25 109.75
167. A(C 17,C 18,H 62) 108.79 0.000251 -0.00 108.79
168. A(C 17,C 18,C 19) 111.59 -0.000307 -0.46 111.13
169. A(C 20,C 19,H 65) 109.80 0.000026 0.23 110.02
170. A(C 20,C 19,H 64) 108.04 -0.000254 0.05 108.09
171. A(C 18,C 19,C 20) 112.08 0.000379 -0.54 111.54
172. A(C 18,C 19,H 64) 109.07 0.000004 -0.06 109.01
173. A(H 64,C 19,H 65) 107.41 -0.000025 0.13 107.54
174. A(C 18,C 19,H 65) 110.30 -0.000149 0.22 110.52
175. A(C 19,C 20,C 21) 120.73 -0.000219 0.45 121.18
176. A(C 21,C 20,C 40) 119.64 -0.000493 0.03 119.66
177. A(C 19,C 20,C 40) 119.56 0.000708 -0.47 119.09
178. A(C 20,C 21,C 22) 121.83 -0.000166 -0.07 121.76
179. A(C 22,C 21,H 66) 117.86 0.000117 0.00 117.86
180. A(C 20,C 21,H 66) 120.31 0.000050 0.06 120.37
181. A(C 21,C 22,C 23) 121.29 0.000248 0.14 121.42
182. A(C 23,C 22,C 42) 119.85 -0.000557 -0.06 119.79
183. A(C 21,C 22,C 42) 118.85 0.000303 -0.07 118.78
184. A(C 22,C 23,C 24) 121.00 -0.000217 0.04 121.04
185. A(C 24,C 23,H 67) 119.45 0.000161 -0.01 119.44
186. A(C 22,C 23,H 67) 119.54 0.000047 0.01 119.54
187. A(C 23,C 24,C 29) 118.69 -0.001250 -0.04 118.65
188. A(C 23,C 24,C 25) 122.33 0.001662 0.14 122.47
189. A(C 25,C 24,C 29) 118.97 -0.000422 -0.09 118.88
190. A(C 24,C 25,C 26) 120.87 -0.000137 0.03 120.90
191. A(C 26,C 25,H 68) 120.85 0.000191 -0.02 120.84
192. A(C 24,C 25,H 68) 118.28 -0.000057 -0.01 118.26
193. A(C 25,C 26,C 27) 120.56 -0.000496 0.02 120.59
194. A(C 27,C 26,H 69) 118.47 -0.000290 -0.03 118.44
195. A(C 25,C 26,H 69) 120.95 0.000791 0.01 120.96
196. A(C 26,C 27,C 28) 119.45 0.000728 -0.05 119.40
197. A(C 0,C 27,C 28) 120.03 0.000112 -0.03 120.00
198. A(C 0,C 27,C 26) 120.37 -0.000813 0.05 120.42
199. A(C 29,C 28,C 33) 118.07 -0.003598 -0.13 117.94
200. A(C 27,C 28,C 33) 120.56 0.003048 0.08 120.64
201. A(C 27,C 28,C 29) 121.28 0.000626 0.03 121.31
202. A(C 28,C 29,C 30) 120.79 -0.000496 -0.07 120.72
203. A(C 24,C 29,C 30) 120.58 0.000841 0.00 120.59
204. A(C 24,C 29,C 28) 118.46 -0.000427 0.09 118.55
205. A(C 31,C 30,C 42) 120.33 -0.000445 0.05 120.38
206. A(C 29,C 30,C 42) 119.27 0.001484 0.03 119.29
207. A(C 29,C 30,C 31) 119.79 -0.001085 -0.03 119.76
208. A(C 32,C 31,C 34) 121.88 0.003094 -0.07 121.81
209. A(C 30,C 31,C 34) 117.43 -0.002378 0.03 117.46
210. A(C 30,C 31,C 32) 120.52 -0.000731 0.04 120.56
211. A(C 31,C 32,C 33) 119.22 0.001681 -0.27 118.95
212. A(C 5,C 32,C 33) 125.53 0.011428 -0.07 125.47
213. A(C 5,C 32,C 31) 114.31 -0.013599 0.52 114.83
214. A(C 28,C 33,C 32) 115.09 0.003964 0.08 115.17
215. A(C 2,C 33,C 32) 107.39 -0.004707 0.28 107.67
216. A(C 2,C 33,C 28) 108.54 -0.001434 0.32 108.86
217. A(C 32,C 33,H 70) 106.99 -0.001182 -0.12 106.87
218. A(C 28,C 33,H 70) 106.27 0.000150 -0.15 106.12
219. A(C 2,C 33,H 70) 112.70 0.003585 -0.44 112.26
220. A(C 35,C 34,C 36) 118.60 -0.002071 0.15 118.75
221. A(C 31,C 34,C 36) 121.12 -0.000314 -0.05 121.07
222. A(C 31,C 34,C 35) 120.29 0.002390 -0.11 120.17
223. A(C 10,C 35,C 34) 120.44 0.003747 -0.42 120.02
224. A(C 6,C 35,C 34) 115.79 -0.009126 0.51 116.30
225. A(C 6,C 35,C 10) 123.55 0.005288 -0.04 123.52
226. A(C 37,C 36,C 41) 119.79 0.000055 -0.06 119.74
227. A(C 34,C 36,C 41) 120.18 0.001310 0.02 120.20
228. A(C 34,C 36,C 37) 120.01 -0.001394 0.05 120.06
229. A(C 36,C 37,C 38) 120.10 0.001074 0.07 120.17
230. A(C 11,C 37,C 38) 119.94 -0.001741 -0.03 119.91
231. A(C 11,C 37,C 36) 119.93 0.000686 -0.06 119.86
232. A(C 37,C 38,C 39) 119.62 -0.000713 -0.02 119.60
233. A(C 14,C 38,C 39) 118.88 0.000373 -0.03 118.85
234. A(C 14,C 38,C 37) 121.51 0.000340 0.05 121.56
235. A(C 38,C 39,C 40) 119.53 -0.000538 -0.03 119.49
236. A(C 17,C 39,C 40) 120.49 0.000746 -0.01 120.48
237. A(C 17,C 39,C 38) 119.98 -0.000209 0.04 120.02
238. A(C 39,C 40,C 41) 120.27 0.000925 0.02 120.29
239. A(C 20,C 40,C 41) 119.98 0.000879 -0.01 119.97
240. A(C 20,C 40,C 39) 119.70 -0.001810 0.00 119.71
241. A(C 40,C 41,C 42) 120.45 0.000457 -0.08 120.37
242. A(C 36,C 41,C 42) 119.00 0.000323 0.07 119.07
243. A(C 36,C 41,C 40) 120.50 -0.000799 0.02 120.52
244. A(C 30,C 42,C 41) 121.58 0.001400 -0.11 121.47
245. A(C 22,C 42,C 41) 118.50 -0.001019 0.08 118.58
246. A(C 22,C 42,C 30) 119.87 -0.000394 0.02 119.90
247. D(C 2,C 1,C 0,C 27) -6.12 -0.000172 -0.12 -6.24
248. D(H 44,C 1,C 0,C 27) 175.85 0.000380 0.38 176.23
249. D(H 44,C 1,C 0,H 43) -3.03 -0.000537 0.49 -2.54
250. D(C 2,C 1,C 0,H 43) 175.00 -0.001089 -0.01 174.99
251. D(C 3,C 2,C 1,H 44) -17.16 0.002355 -1.85 -19.00
252. D(C 33,C 2,C 1,C 0) 38.54 0.001457 -0.55 37.99
253. D(C 33,C 2,C 1,H 44) -143.36 0.000920 -1.03 -144.39
254. D(H 45,C 2,C 1,H 44) 103.73 0.001149 -1.66 102.07
255. D(H 45,C 2,C 1,C 0) -74.37 0.001686 -1.18 -75.55
256. D(C 3,C 2,C 1,C 0) 164.74 0.002893 -1.37 163.37
257. D(H 46,C 3,C 2,C 33) 164.23 -0.002453 0.66 164.89
258. D(C 4,C 3,C 2,C 33) -72.90 -0.003479 0.49 -72.42
259. D(C 4,C 3,C 2,C 1) 159.23 -0.004000 0.98 160.21
260. D(H 47,C 3,C 2,C 33) 45.19 -0.002180 0.78 45.97
261. D(H 46,C 3,C 2,C 1) 36.36 -0.002974 1.16 37.52
262. D(H 47,C 3,C 2,H 45) 156.23 -0.003067 1.22 157.45
263. D(C 4,C 3,C 2,H 45) 38.14 -0.004366 0.92 39.07
264. D(H 47,C 3,C 2,C 1) -82.68 -0.002701 1.28 -81.40
265. D(H 46,C 3,C 2,H 45) -84.73 -0.003340 1.10 -83.63
266. D(H 48,C 4,C 3,C 2) -79.41 -0.001678 -1.30 -80.70
267. D(C 5,C 4,C 3,C 2) 49.49 0.003607 -1.56 47.94
268. D(H 48,C 4,C 3,H 47) 160.13 -0.003663 -1.20 158.93
269. D(H 49,C 4,C 3,C 2) 162.59 -0.002418 -0.77 161.83
270. D(H 49,C 4,C 3,H 46) -76.11 -0.003912 -0.49 -76.60
271. D(H 49,C 4,C 3,H 47) 42.13 -0.004403 -0.67 41.46
272. D(C 5,C 4,C 3,H 46) 170.79 0.002113 -1.28 169.51
273. D(C 5,C 4,C 3,H 47) -70.97 0.001622 -1.46 -72.43
274. D(H 48,C 4,C 3,H 46) 41.89 -0.003171 -1.02 40.87
275. D(C 6,C 5,C 4,H 48) -81.38 -0.000501 1.45 -79.93
276. D(C 6,C 5,C 4,H 49) 37.07 0.000652 1.30 38.36
277. D(C 6,C 5,C 4,C 3) 150.05 -0.003850 1.50 151.55
278. D(C 32,C 5,C 4,H 48) 112.85 0.001373 2.34 115.19
279. D(C 32,C 5,C 4,H 49) -128.70 0.002526 2.19 -126.51
280. D(C 32,C 5,C 4,C 3) -15.72 -0.001976 2.39 -13.32
281. D(C 35,C 6,C 5,C 4) 161.23 -0.006843 3.35 164.58
282. D(C 35,C 6,C 5,C 32) -33.27 -0.011569 2.29 -30.99
283. D(C 7,C 6,C 5,C 4) -4.73 -0.002599 4.30 -0.43
284. D(C 7,C 6,C 5,C 32) 160.77 -0.007325 3.23 164.01
285. D(H 51,C 7,C 6,C 35) 72.10 0.000171 1.26 73.35
286. D(H 50,C 7,C 6,C 5) -0.47 -0.002000 0.18 -0.30
287. D(C 8,C 7,C 6,C 35) -46.48 -0.001113 1.22 -45.26
288. D(C 8,C 7,C 6,C 5) 120.27 -0.004298 0.26 120.53
289. D(H 51,C 7,C 6,C 5) -121.15 -0.003014 0.30 -120.85
290. D(H 50,C 7,C 6,C 35) -167.23 0.001185 1.13 -166.09
291. D(H 53,C 8,C 7,H 51) -166.56 -0.001814 -0.09 -166.66
292. D(H 53,C 8,C 7,H 50) 75.25 -0.000966 -0.14 75.11
293. D(H 52,C 8,C 7,H 51) 74.06 -0.001332 -0.02 74.05
294. D(H 52,C 8,C 7,C 6) -166.55 0.001766 -0.13 -166.68
295. D(H 52,C 8,C 7,H 50) -44.12 -0.000484 -0.07 -44.19
296. D(C 9,C 8,C 7,H 51) -46.92 -0.000325 -0.27 -47.19
297. D(H 53,C 8,C 7,C 6) -47.17 0.001284 -0.21 -47.38
298. D(C 9,C 8,C 7,H 50) -165.10 0.000523 -0.32 -165.42
299. D(C 9,C 8,C 7,C 6) 72.47 0.002772 -0.38 72.09
300. D(H 55,C 9,C 8,H 53) -60.22 -0.001781 -0.18 -60.40
301. D(H 55,C 9,C 8,C 7) -178.24 -0.002363 -0.18 -178.43
302. D(H 55,C 9,C 8,H 52) 58.83 -0.002314 -0.20 58.63
303. D(H 54,C 9,C 8,H 52) -57.77 -0.001836 -0.31 -58.08
304. D(H 54,C 9,C 8,H 53) -176.82 -0.001302 -0.30 -177.11
305. D(C 10,C 9,C 8,H 53) 64.69 -0.000180 -0.69 64.00
306. D(H 54,C 9,C 8,C 7) 65.16 -0.001884 -0.30 64.86
307. D(C 10,C 9,C 8,H 52) -176.26 -0.000714 -0.70 -176.97
308. D(C 10,C 9,C 8,C 7) -53.34 -0.000762 -0.69 -54.03
309. D(C 11,C 10,C 9,C 8) -168.39 -0.001228 0.78 -167.61
310. D(C 11,C 10,C 9,H 54) 72.66 -0.000053 0.36 73.01
311. D(C 35,C 10,C 9,H 55) 133.74 -0.001237 0.77 134.51
312. D(C 35,C 10,C 9,C 8) 9.77 -0.002461 1.21 10.98
313. D(C 11,C 10,C 9,H 55) -44.41 -0.000004 0.33 -44.08
314. D(C 35,C 10,C 9,H 54) -109.19 -0.001286 0.80 -108.39
315. D(C 37,C 11,C 10,C 35) -14.06 -0.001769 0.48 -13.58
316. D(C 37,C 11,C 10,C 9) 164.06 -0.003059 0.85 164.92
317. D(C 12,C 11,C 10,C 35) 178.12 0.000908 -0.84 177.28
318. D(C 12,C 11,C 10,C 9) -3.76 -0.000382 -0.47 -4.23
319. D(H 57,C 12,C 11,C 37) 133.69 0.000772 -0.63 133.06
320. D(H 57,C 12,C 11,C 10) -58.81 -0.002409 0.69 -58.12
321. D(H 56,C 12,C 11,C 37) -112.13 0.000678 -0.71 -112.84
322. D(H 56,C 12,C 11,C 10) 55.37 -0.002503 0.61 55.99
323. D(C 13,C 12,C 11,C 37) 10.43 0.000516 -0.68 9.75
324. D(C 13,C 12,C 11,C 10) 177.94 -0.002665 0.64 178.57
325. D(H 59,C 13,C 12,H 56) -14.64 -0.000188 0.98 -13.66
326. D(H 58,C 13,C 12,H 57) -15.15 0.000085 0.94 -14.21
327. D(H 58,C 13,C 12,H 56) -130.68 -0.000197 0.98 -129.70
328. D(H 58,C 13,C 12,C 11) 107.67 0.000543 0.84 108.51
329. D(H 59,C 13,C 12,C 11) -136.29 0.000552 0.84 -135.45
330. D(C 14,C 13,C 12,H 57) -137.23 0.000159 0.75 -136.47
331. D(C 14,C 13,C 12,H 56) 107.24 -0.000123 0.79 108.03
332. D(H 59,C 13,C 12,H 57) 100.89 0.000094 0.94 101.83
333. D(C 14,C 13,C 12,C 11) -14.41 0.000617 0.65 -13.76
334. D(C 38,C 14,C 13,H 58) -113.26 -0.001141 -0.44 -113.70
335. D(C 38,C 14,C 13,H 59) 132.38 -0.001162 -0.38 132.00
336. D(C 15,C 14,C 13,H 58) 66.54 -0.000794 -0.26 66.28
337. D(C 15,C 14,C 13,H 59) -47.82 -0.000815 -0.20 -48.02
338. D(C 38,C 14,C 13,C 12) 10.16 -0.001070 -0.32 9.84
339. D(C 15,C 14,C 13,C 12) -170.04 -0.000724 -0.14 -170.18
340. D(H 60,C 15,C 14,C 38) 178.87 0.000060 -0.04 178.83
341. D(H 60,C 15,C 14,C 13) -0.93 -0.000279 -0.21 -1.14
342. D(C 16,C 15,C 14,C 38) -3.28 -0.000086 -0.09 -3.37
343. D(C 16,C 15,C 14,C 13) 176.92 -0.000424 -0.27 176.66
344. D(H 61,C 16,C 15,C 14) -177.28 -0.000083 0.18 -177.10
345. D(C 17,C 16,C 15,H 60) -179.31 -0.000132 -0.07 -179.38
346. D(C 17,C 16,C 15,C 14) 2.84 0.000022 -0.01 2.83
347. D(H 61,C 16,C 15,H 60) 0.57 -0.000237 0.13 0.69
348. D(C 39,C 17,C 16,H 61) -178.40 0.000120 -0.05 -178.45
349. D(C 39,C 17,C 16,C 15) 1.47 0.000015 0.15 1.63
350. D(C 18,C 17,C 16,H 61) 4.33 0.000077 0.03 4.36
351. D(C 18,C 17,C 16,C 15) -175.79 -0.000028 0.23 -175.57
352. D(H 63,C 18,C 17,C 39) 157.06 -0.000300 1.36 158.41
353. D(H 62,C 18,C 17,C 39) -85.92 -0.000391 1.64 -84.28
354. D(H 62,C 18,C 17,C 16) 91.33 -0.000355 1.57 92.90
355. D(H 63,C 18,C 17,C 16) -25.69 -0.000264 1.29 -24.40
356. D(C 19,C 18,C 17,C 39) 35.21 0.000034 1.20 36.41
357. D(C 19,C 18,C 17,C 16) -147.53 0.000069 1.13 -146.40
358. D(H 65,C 19,C 18,H 63) 69.13 0.000424 -2.55 66.59
359. D(H 65,C 19,C 18,C 17) -169.23 0.000098 -2.37 -171.61
360. D(H 64,C 19,C 18,H 63) -48.60 0.000539 -2.80 -51.40
361. D(H 64,C 19,C 18,H 62) -166.35 0.000572 -3.01 -169.35
362. D(H 64,C 19,C 18,C 17) 73.03 0.000213 -2.63 70.41
363. D(C 20,C 19,C 18,H 63) -168.20 0.000615 -2.47 -170.67
364. D(H 65,C 19,C 18,H 62) -48.61 0.000457 -2.76 -51.37
365. D(C 20,C 19,C 18,H 62) 74.06 0.000648 -2.68 71.38
366. D(C 20,C 19,C 18,C 17) -46.56 0.000290 -2.30 -48.86
367. D(C 40,C 20,C 19,H 65) 157.82 0.000023 2.21 160.02
368. D(C 40,C 20,C 19,H 64) -85.33 -0.000137 2.51 -82.82
369. D(C 40,C 20,C 19,C 18) 34.86 -0.000067 2.13 36.99
370. D(C 21,C 20,C 19,H 65) -25.31 -0.000071 2.35 -22.96
371. D(C 21,C 20,C 19,H 64) 91.54 -0.000230 2.65 94.20
372. D(C 21,C 20,C 19,C 18) -148.26 -0.000160 2.27 -145.99
373. D(C 22,C 21,C 20,C 19) -176.00 -0.000467 0.46 -175.54
374. D(H 66,C 21,C 20,C 40) -179.51 -0.000360 0.38 -179.13
375. D(H 66,C 21,C 20,C 19) 3.61 -0.000304 0.26 3.87
376. D(C 22,C 21,C 20,C 40) 0.88 -0.000523 0.58 1.46
377. D(C 42,C 22,C 21,H 66) -172.84 0.000365 0.25 -172.59
378. D(C 42,C 22,C 21,C 20) 6.78 0.000524 0.05 6.83
379. D(C 23,C 22,C 21,H 66) 8.47 0.000642 -0.05 8.42
380. D(C 23,C 22,C 21,C 20) -171.91 0.000801 -0.25 -172.16
381. D(H 67,C 23,C 22,C 42) -179.00 -0.000209 0.46 -178.55
382. D(H 67,C 23,C 22,C 21) -0.33 -0.000478 0.77 0.44
383. D(C 24,C 23,C 22,C 42) -0.28 -0.000693 0.41 0.13
384. D(C 24,C 23,C 22,C 21) 178.39 -0.000962 0.72 179.12
385. D(C 29,C 24,C 23,H 67) -174.13 0.000298 -0.21 -174.34
386. D(C 29,C 24,C 23,C 22) 7.14 0.000784 -0.17 6.97
387. D(C 25,C 24,C 23,H 67) 6.97 0.000943 -0.58 6.39
388. D(C 25,C 24,C 23,C 22) -171.76 0.001429 -0.54 -172.30
389. D(H 68,C 25,C 24,C 29) 178.20 -0.000463 0.37 178.56
390. D(H 68,C 25,C 24,C 23) -2.91 -0.001118 0.74 -2.16
391. D(C 26,C 25,C 24,C 29) -2.13 -0.000969 0.52 -1.61
392. D(C 26,C 25,C 24,C 23) 176.77 -0.001624 0.89 177.66
393. D(H 69,C 26,C 25,H 68) 3.47 0.000685 -0.20 3.28
394. D(H 69,C 26,C 25,C 24) -176.19 0.001205 -0.35 -176.54
395. D(C 27,C 26,C 25,H 68) -175.35 0.000395 -0.12 -175.47
396. D(C 27,C 26,C 25,C 24) 4.98 0.000915 -0.27 4.71
397. D(C 28,C 27,C 26,H 69) 179.30 -0.000129 -0.19 179.10
398. D(C 28,C 27,C 26,C 25) -1.85 0.000166 -0.27 -2.12
399. D(C 0,C 27,C 26,H 69) -5.32 0.000260 -0.23 -5.55
400. D(C 0,C 27,C 26,C 25) 173.53 0.000555 -0.30 173.23
401. D(C 28,C 27,C 0,H 43) 166.00 0.000290 0.32 166.31
402. D(C 28,C 27,C 0,C 1) -12.93 -0.000594 0.42 -12.51
403. D(C 26,C 27,C 0,H 43) -9.36 -0.000130 0.35 -9.00
404. D(C 26,C 27,C 0,C 1) 171.72 -0.001014 0.46 172.17
405. D(C 33,C 28,C 27,C 26) 172.44 0.000339 -0.10 172.35
406. D(C 33,C 28,C 27,C 0) -2.95 -0.000006 -0.04 -2.99
407. D(C 29,C 28,C 27,C 26) -4.17 -0.001084 0.54 -3.63
408. D(C 29,C 28,C 27,C 0) -179.57 -0.001428 0.60 -178.97
409. D(C 30,C 29,C 28,C 33) 14.82 0.000503 -0.08 14.74
410. D(C 30,C 29,C 28,C 27) -168.48 0.002105 -0.69 -169.18
411. D(C 24,C 29,C 28,C 33) -169.82 -0.000609 0.33 -169.49
412. D(C 24,C 29,C 28,C 27) 6.88 0.000994 -0.28 6.60
413. D(C 30,C 29,C 24,C 25) 171.67 -0.001013 0.17 171.85
414. D(C 30,C 29,C 24,C 23) -7.26 -0.000414 -0.21 -7.48
415. D(C 28,C 29,C 24,C 25) -3.70 0.000161 -0.24 -3.93
416. D(C 28,C 29,C 24,C 23) 177.36 0.000760 -0.62 176.74
417. D(C 42,C 30,C 29,C 28) 175.70 -0.001389 0.76 176.46
418. D(C 42,C 30,C 29,C 24) 0.44 -0.000193 0.34 0.78
419. D(C 31,C 30,C 29,C 28) 4.67 -0.001017 0.44 5.11
420. D(C 31,C 30,C 29,C 24) -170.59 0.000179 0.02 -170.58
421. D(C 34,C 31,C 30,C 42) -4.55 -0.000617 -0.38 -4.92
422. D(C 34,C 31,C 30,C 29) 166.39 -0.000819 -0.04 166.35
423. D(C 32,C 31,C 30,C 42) -179.95 -0.000547 -0.73 -180.68
424. D(C 32,C 31,C 30,C 29) -9.01 -0.000749 -0.40 -9.41
425. D(C 33,C 32,C 31,C 34) 178.09 0.001621 -0.36 177.74
426. D(C 33,C 32,C 31,C 30) -6.71 0.001283 0.00 -6.71
427. D(C 5,C 32,C 31,C 34) -12.37 0.000132 0.77 -11.60
428. D(C 5,C 32,C 31,C 30) 162.82 -0.000206 1.13 163.95
429. D(C 33,C 32,C 5,C 6) -163.04 0.004518 -0.64 -163.68
430. D(C 33,C 32,C 5,C 4) 2.47 0.000270 -1.63 0.85
431. D(C 31,C 32,C 5,C 6) 28.20 0.007553 -1.84 26.35
432. D(C 31,C 32,C 5,C 4) -166.29 0.003305 -2.82 -169.12
433. D(H 70,C 33,C 32,C 5) 99.13 0.003705 -0.68 98.44
434. D(C 28,C 33,C 32,C 31) 25.19 0.000777 0.42 25.61
435. D(C 28,C 33,C 32,C 5) -143.07 0.005424 -0.93 -144.00
436. D(C 2,C 33,C 32,C 5) -22.11 0.002695 -0.26 -22.37
437. D(H 70,C 33,C 28,C 29) 89.01 -0.000192 -0.64 88.37
438. D(H 70,C 33,C 28,C 27) -87.72 -0.001702 -0.02 -87.73
439. D(C 32,C 33,C 28,C 29) -29.20 -0.001127 -0.42 -29.62
440. D(C 32,C 33,C 28,C 27) 154.08 -0.002636 0.20 154.28
441. D(C 2,C 33,C 28,C 29) -149.54 0.003368 -1.07 -150.61
442. D(C 2,C 33,C 28,C 27) 33.74 0.001859 -0.45 33.29
443. D(H 70,C 33,C 2,H 45) -176.24 0.000545 0.75 -175.49
444. D(H 70,C 33,C 2,C 3) -62.22 -0.001653 0.97 -61.25
445. D(H 70,C 33,C 2,C 1) 67.87 0.000119 0.54 68.41
446. D(C 32,C 33,C 2,H 45) -58.67 -0.001845 0.52 -58.15
447. D(C 32,C 33,C 2,C 3) 55.35 -0.004044 0.74 56.09
448. D(C 2,C 33,C 32,C 31) 146.16 -0.001951 1.08 147.24
449. D(C 32,C 33,C 2,C 1) -174.56 -0.002272 0.31 -174.25
450. D(C 28,C 33,C 2,H 45) 66.34 -0.000847 1.00 67.34
451. D(C 28,C 33,C 2,C 3) -179.64 -0.003045 1.21 -178.43
452. D(H 70,C 33,C 32,C 31) -92.61 -0.000941 0.66 -91.95
453. D(C 28,C 33,C 2,C 1) -49.56 -0.001273 0.79 -48.77
454. D(C 36,C 34,C 31,C 32) -177.32 0.000683 0.27 -177.04
455. D(C 36,C 34,C 31,C 30) 7.35 0.000946 -0.09 7.26
456. D(C 35,C 34,C 31,C 32) 2.11 0.001165 0.19 2.31
457. D(C 35,C 34,C 31,C 30) -173.22 0.001428 -0.17 -173.39
458. D(C 10,C 35,C 34,C 31) -179.99 0.001116 -1.05 -181.04
459. D(C 6,C 35,C 34,C 36) 174.20 0.000789 -0.23 173.97
460. D(C 6,C 35,C 34,C 31) -5.24 0.000309 -0.14 -5.38
461. D(C 34,C 35,C 10,C 11) 9.56 -0.000114 0.82 10.37
462. D(C 34,C 35,C 10,C 9) -168.62 0.001069 0.49 -168.13
463. D(C 6,C 35,C 10,C 11) -164.76 0.001545 -0.23 -164.99
464. D(C 6,C 35,C 10,C 9) 17.06 0.002727 -0.56 16.50
465. D(C 34,C 35,C 6,C 7) -171.71 0.001018 -1.71 -173.42
466. D(C 34,C 35,C 6,C 5) 20.64 0.004074 -1.04 19.59
467. D(C 10,C 35,C 6,C 7) 2.85 0.000060 -0.80 2.06
468. D(C 10,C 35,C 34,C 36) -0.55 0.001595 -1.14 -1.69
469. D(C 10,C 35,C 6,C 5) -164.80 0.003116 -0.13 -164.93
470. D(C 41,C 36,C 34,C 35) 174.72 -0.001649 0.77 175.49
471. D(C 41,C 36,C 34,C 31) -5.84 -0.001150 0.69 -5.15
472. D(C 37,C 36,C 34,C 35) -3.67 -0.000460 0.26 -3.40
473. D(C 37,C 36,C 34,C 31) 175.77 0.000039 0.19 175.96
474. D(C 38,C 37,C 36,C 34) 177.05 -0.001183 0.59 177.64
475. D(C 11,C 37,C 36,C 41) -179.20 -0.000558 0.49 -178.71
476. D(C 11,C 37,C 36,C 34) -0.81 -0.001721 0.99 0.18
477. D(C 38,C 37,C 11,C 12) -0.86 -0.000871 0.35 -0.51
478. D(C 38,C 37,C 11,C 10) -168.11 0.002344 -1.03 -169.14
479. D(C 36,C 37,C 11,C 12) 177.00 -0.000273 -0.04 176.96
480. D(C 38,C 37,C 36,C 41) -1.35 -0.000019 0.09 -1.26
481. D(C 36,C 37,C 11,C 10) 9.75 0.002942 -1.42 8.33
482. D(C 39,C 38,C 37,C 36) -2.12 -0.000020 0.15 -1.97
483. D(C 39,C 38,C 37,C 11) 175.74 0.000570 -0.24 175.49
484. D(C 14,C 38,C 37,C 36) 177.80 -0.000366 0.40 178.21
485. D(C 14,C 38,C 37,C 11) -4.34 0.000225 0.01 -4.33
486. D(C 39,C 38,C 14,C 15) -0.56 0.000088 0.06 -0.50
487. D(C 39,C 38,C 14,C 13) 179.24 0.000440 0.24 179.48
488. D(C 37,C 38,C 14,C 15) 179.52 0.000431 -0.20 179.32
489. D(C 37,C 38,C 14,C 13) -0.69 0.000784 -0.01 -0.70
490. D(C 40,C 39,C 38,C 14) -174.98 0.000240 -0.31 -175.29
491. D(C 17,C 39,C 38,C 37) -175.28 -0.000384 0.33 -174.95
492. D(C 17,C 39,C 38,C 14) 4.80 -0.000047 0.08 4.88
493. D(C 40,C 39,C 17,C 18) -8.22 -0.000281 0.15 -8.07
494. D(C 40,C 39,C 17,C 16) 174.50 -0.000293 0.21 174.71
495. D(C 38,C 39,C 17,C 18) 172.00 0.000012 -0.25 171.75
496. D(C 40,C 39,C 38,C 37) 4.94 -0.000096 -0.07 4.87
497. D(C 38,C 39,C 17,C 16) -5.28 0.000000 -0.19 -5.46
498. D(C 41,C 40,C 20,C 21) -7.23 -0.000051 -0.70 -7.93
499. D(C 41,C 40,C 20,C 19) 169.68 -0.000135 -0.55 169.13
500. D(C 39,C 40,C 20,C 21) 175.30 0.000081 -0.97 174.34
501. D(C 39,C 40,C 20,C 19) -7.79 -0.000003 -0.82 -8.61
502. D(C 41,C 40,C 39,C 38) -4.37 0.000118 -0.27 -4.64
503. D(C 41,C 40,C 39,C 17) 175.85 0.000409 -0.66 175.19
504. D(C 20,C 40,C 39,C 38) 173.09 -0.000016 0.01 173.10
505. D(C 20,C 40,C 39,C 17) -6.69 0.000275 -0.39 -7.08
506. D(C 42,C 41,C 40,C 39) -176.78 0.000390 0.42 -176.36
507. D(C 42,C 41,C 40,C 20) 5.76 0.000593 0.15 5.91
508. D(C 36,C 41,C 40,C 39) 0.90 -0.000143 0.51 1.42
509. D(C 36,C 41,C 40,C 20) -176.55 0.000060 0.24 -176.31
510. D(C 42,C 41,C 36,C 37) 179.68 -0.000432 -0.34 179.34
511. D(C 42,C 41,C 36,C 34) 1.29 0.000778 -0.85 0.44
512. D(C 40,C 41,C 36,C 37) 1.96 0.000090 -0.43 1.54
513. D(C 40,C 41,C 36,C 34) -176.43 0.001299 -0.93 -177.36
514. D(C 30,C 42,C 41,C 36) 1.49 -0.000336 0.39 1.88
515. D(C 22,C 42,C 41,C 40) 1.89 -0.000537 0.48 2.36
516. D(C 22,C 42,C 41,C 36) -175.83 0.000014 0.39 -175.44
517. D(C 41,C 42,C 30,C 31) 0.22 0.000434 0.22 0.43
518. D(C 41,C 42,C 30,C 29) -170.77 0.000866 -0.10 -170.87
519. D(C 22,C 42,C 30,C 31) 177.50 0.000064 0.22 177.72
520. D(C 22,C 42,C 30,C 29) 6.52 0.000496 -0.09 6.42
521. D(C 41,C 42,C 22,C 23) 170.66 -0.000219 -0.28 170.39
522. D(C 41,C 42,C 22,C 21) -8.04 0.000044 -0.59 -8.63
523. D(C 30,C 42,C 22,C 23) -6.70 0.000075 -0.28 -6.99
524. D(C 30,C 42,C 41,C 40) 179.21 -0.000887 0.48 179.69
525. D(C 30,C 42,C 22,C 21) 174.59 0.000338 -0.60 173.99
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 50 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.870415 -2.264932 4.591406
C 5.798687 -1.959823 3.292957
C 7.001407 -1.395812 2.599867
C 6.983100 -1.439432 1.081265
C 7.986263 -0.426580 0.526444
C 9.346185 -0.540409 1.224082
C 10.452900 -0.194762 0.544944
C 10.492522 0.299771 -0.888081
C 11.125380 1.691052 -0.852063
C 12.606177 1.504286 -0.557240
C 12.804568 0.686259 0.695417
C 14.032665 0.602720 1.295075
C 15.189093 1.271588 0.608804
C 16.548096 1.199331 1.306496
C 16.519641 0.753822 2.738903
C 17.682064 0.869647 3.468868
C 17.718031 0.542958 4.821249
C 16.600206 0.040325 5.444627
C 16.601856 -0.220700 6.922240
C 15.741187 -1.427920 7.267465
C 14.392404 -1.347503 6.615937
C 13.285258 -1.837390 7.230271
C 12.014877 -1.852750 6.586010
C 10.861360 -2.203848 7.271024
C 9.616061 -2.198876 6.635788
C 8.401439 -2.396363 7.340794
C 7.201398 -2.338711 6.697427
C 7.144486 -2.178635 5.291853
C 8.312696 -2.037072 4.580372
C 9.567017 -1.972318 5.232350
C 10.729800 -1.602644 4.524173
C 10.624724 -1.173043 3.126668
C 9.431339 -1.309373 2.434900
C 8.298528 -2.037188 3.080960
C 11.767041 -0.528255 2.544732
C 11.683583 0.029841 1.258320
C 13.003053 -0.451943 3.244932
C 14.129427 0.107842 2.623508
C 15.362815 0.231644 3.344157
C 15.425217 -0.175108 4.697009
C 14.287451 -0.801210 5.297638
C 13.096597 -0.922058 4.587817
C 11.936706 -1.476545 5.211758
H 5.009865 -2.598404 5.152029
H 4.885764 -2.069005 2.726361
H 7.104423 -0.339174 2.905659
H 5.970782 -1.239598 0.720440
H 7.279731 -2.426647 0.719735
H 7.597486 0.587629 0.513213
H 8.155643 -0.742375 -0.505543
H 9.505245 0.349740 -1.342153
H 11.108254 -0.360694 -1.500312
H 10.996400 2.238636 -1.789313
H 10.645297 2.267597 -0.059441
H 13.072712 0.966751 -1.394950
H 13.104489 2.473996 -0.492155
H 14.919804 2.323399 0.467619
H 15.279212 0.841101 -0.393986
H 17.214923 0.523420 0.761292
H 17.017177 2.187020 1.269548
H 18.571825 1.254637 2.989473
H 18.630600 0.687386 5.382190
H 16.214274 0.665545 7.437658
H 17.626086 -0.379014 7.267856
H 16.239440 -2.336190 6.907796
H 15.628582 -1.520921 8.349443
H 13.348811 -2.240213 8.232104
H 10.922331 -2.465495 8.318417
H 8.451898 -2.591060 8.402427
H 6.273331 -2.433918 7.242511
H 8.380588 -3.093537 2.774360
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.093477 -4.280100 8.676500
1 C 6.0000 0 12.011 10.957931 -3.703529 6.222786
2 C 6.0000 0 12.011 13.230742 -2.637703 4.913036
3 C 6.0000 0 12.011 13.196146 -2.720132 2.043294
4 C 6.0000 0 12.011 15.091851 -0.806120 0.994835
5 C 6.0000 0 12.011 17.661729 -1.021225 2.313180
6 C 6.0000 0 12.011 19.753119 -0.368048 1.029795
7 C 6.0000 0 12.011 19.827993 0.566484 -1.678231
8 C 6.0000 0 12.011 21.023921 3.195625 -1.610166
9 C 6.0000 0 12.011 23.822223 2.842688 -1.053032
10 C 6.0000 0 12.011 24.197127 1.296841 1.314148
11 C 6.0000 0 12.011 26.517893 1.138976 2.447337
12 C 6.0000 0 12.011 28.703226 2.402953 1.150472
13 C 6.0000 0 12.011 31.271369 2.266407 2.468919
14 C 6.0000 0 12.011 31.217597 1.424518 5.175776
15 C 6.0000 0 12.011 33.414258 1.643394 6.555211
16 C 6.0000 0 12.011 33.482227 1.026042 9.110841
17 C 6.0000 0 12.011 31.369843 0.076204 10.288854
18 C 6.0000 0 12.011 31.372961 -0.417063 13.081138
19 C 6.0000 0 12.011 29.746533 -2.698377 13.733519
20 C 6.0000 0 12.011 27.197702 -2.546411 12.502308
21 C 6.0000 0 12.011 25.105499 -3.472165 13.663232
22 C 6.0000 0 12.011 22.704827 -3.501190 12.445755
23 C 6.0000 0 12.011 20.524995 -4.164669 13.740245
24 C 6.0000 0 12.011 18.171723 -4.155274 12.539822
25 C 6.0000 0 12.011 15.876419 -4.528470 13.872091
26 C 6.0000 0 12.011 13.608670 -4.419523 12.656303
27 C 6.0000 0 12.011 13.501121 -4.117024 10.000153
28 C 6.0000 0 12.011 15.708719 -3.849508 8.655649
29 C 6.0000 0 12.011 18.079042 -3.727140 9.887708
30 C 6.0000 0 12.011 20.276383 -3.028558 8.549448
31 C 6.0000 0 12.011 20.077818 -2.216731 5.908546
32 C 6.0000 0 12.011 17.822647 -2.474357 4.601293
33 C 6.0000 0 12.011 15.681946 -3.849728 5.822170
34 C 6.0000 0 12.011 22.236484 -0.998257 4.808846
35 C 6.0000 0 12.011 22.078772 0.056391 2.377881
36 C 6.0000 0 12.011 24.572209 -0.854049 6.132032
37 C 6.0000 0 12.011 26.700747 0.203793 4.957712
38 C 6.0000 0 12.011 29.031513 0.437744 6.319540
39 C 6.0000 0 12.011 29.149435 -0.330907 8.876061
40 C 6.0000 0 12.011 26.999370 -1.514068 10.011085
41 C 6.0000 0 12.011 24.748981 -1.742436 8.669718
42 C 6.0000 0 12.011 22.557105 -2.790266 9.848796
43 H 1.0000 0 1.008 9.467273 -4.910272 9.735924
44 H 1.0000 0 1.008 9.232755 -3.909852 5.152075
45 H 1.0000 0 1.008 13.425414 -0.640947 5.490899
46 H 1.0000 0 1.008 11.283143 -2.342501 1.361435
47 H 1.0000 0 1.008 13.756697 -4.585699 1.360102
48 H 1.0000 0 1.008 14.357168 1.110458 0.969832
49 H 1.0000 0 1.008 15.411932 -1.402886 -0.955337
50 H 1.0000 0 1.008 17.962309 0.660913 -2.536301
51 H 1.0000 0 1.008 20.991558 -0.681614 -2.835178
52 H 1.0000 0 1.008 20.780185 4.230409 -3.381312
53 H 1.0000 0 1.008 20.116696 4.285136 -0.112327
54 H 1.0000 0 1.008 24.703846 1.826895 -2.636073
55 H 1.0000 0 1.008 24.763895 4.675175 -0.930039
56 H 1.0000 0 1.008 28.194344 4.390588 0.883672
57 H 1.0000 0 1.008 28.873526 1.589450 -0.744526
58 H 1.0000 0 1.008 32.531489 0.989120 1.438632
59 H 1.0000 0 1.008 32.157805 4.132869 2.399098
60 H 1.0000 0 1.008 35.095663 2.370920 5.649286
61 H 1.0000 0 1.008 35.206731 1.298971 10.170865
62 H 1.0000 0 1.008 30.640537 1.257697 14.055136
63 H 1.0000 0 1.008 33.308475 -0.716233 13.734258
64 H 1.0000 0 1.008 30.688094 -4.414760 13.053843
65 H 1.0000 0 1.008 29.533740 -2.874124 15.778160
66 H 1.0000 0 1.008 25.225596 -4.233389 15.556421
67 H 1.0000 0 1.008 20.640214 -4.659111 15.719531
68 H 1.0000 0 1.008 15.971772 -4.896393 15.878287
69 H 1.0000 0 1.008 11.854878 -4.599438 13.686362
70 H 1.0000 0 1.008 15.837016 -5.845939 5.242780
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:51.976
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.79366201017929
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4739728 -0.108474E+03 0.100E-01 1.55 0.0 T
2 -108.4739745 -0.165126E-05 0.588E-02 1.55 1.0 T
3 -108.4739531 0.214063E-04 0.151E-02 1.55 1.0 T
4 -108.4739766 -0.235049E-04 0.190E-03 1.55 6.2 T
5 -108.4739767 -0.134389E-06 0.932E-04 1.55 12.7 T
6 -108.4739767 -0.925520E-08 0.555E-04 1.55 21.4 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6497849 -17.6815
... ... ... ...
94 2.0000 -0.3851061 -10.4793
95 2.0000 -0.3817761 -10.3887
96 2.0000 -0.3788592 -10.3093
97 2.0000 -0.3695470 -10.0559
98 2.0000 -0.3650314 -9.9330
99 2.0000 -0.3615723 -9.8389
100 2.0000 -0.3357766 -9.1369 (HOMO)
101 -0.2786609 -7.5827 (LUMO)
102 -0.2454675 -6.6795
103 -0.2402011 -6.5362
104 -0.2302281 -6.2648
105 -0.2194462 -5.9714
... ... ...
200 0.7603665 20.6906
-------------------------------------------------------------
HL-Gap 0.0571157 Eh 1.5542 eV
Fermi-level -0.3072188 Eh -8.3598 eV
SCC (total) 0 d, 0 h, 0 min, 0.155 sec
SCC setup ... 0 min, 0.001 sec ( 0.399%)
Dispersion ... 0 min, 0.002 sec ( 1.110%)
classical contributions ... 0 min, 0.000 sec ( 0.226%)
integral evaluation ... 0 min, 0.023 sec ( 14.634%)
iterations ... 0 min, 0.050 sec ( 32.182%)
molecular gradient ... 0 min, 0.079 sec ( 50.886%)
printout ... 0 min, 0.001 sec ( 0.553%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.549387092092 Eh ::
:: gradient norm 0.108066528790 Eh/a0 ::
:: HOMO-LUMO gap 1.554198192054 eV ::
::.................................................::
:: SCC energy -108.473976709369 Eh ::
:: -> isotropic ES 0.005645338114 Eh ::
:: -> anisotropic ES 0.012174030159 Eh ::
:: -> anisotropic XC 0.047309263032 Eh ::
:: -> dispersion -0.113259287220 Eh ::
:: repulsion energy 1.924776737505 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.549387092092 Eh |
| GRADIENT NORM 0.108066528790 Eh/α |
| HOMO-LUMO GAP 1.554198192054 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:52.160
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.184 sec
* cpu-time: 0 d, 0 h, 0 min, 0.183 sec
* ratio c/w: 0.992 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.156 sec
* cpu-time: 0 d, 0 h, 0 min, 0.154 sec
* ratio c/w: 0.990 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.549387092090
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.549387092 Eh
Current gradient norm .... 0.108066529 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Resetting Hessian after 50 BFGS Update Steps....
Build internal Hessian .... (Almloef) done
Updating Hessian with the last 5 steps .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.861778650
Lowest eigenvalues of augmented Hessian:
-0.020281587 0.006656656 0.012870899 0.014265854 0.015376729
Length of the computed step .... 0.588648250
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.020282
iter: 1 x= -0.035572 g= 16.776117 f(x)= 0.256507
iter: 2 x= -0.051770 g= 6.166813 f(x)= 0.099892
iter: 3 x= -0.062318 g= 2.920755 f(x)= 0.030808
iter: 4 x= -0.065065 g= 1.976390 f(x)= 0.005429
iter: 5 x= -0.065201 g= 1.801406 f(x)= 0.000245
iter: 6 x= -0.065201 g= 1.793293 f(x)= 0.000001
iter: 7 x= -0.065201 g= 1.793275 f(x)= 0.000000
iter: 8 x= -0.065201 g= 1.793275 f(x)= 0.000000
The output lambda is .... -0.065201 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0354868135 RMS(Int)= 0.3868735767
Iter 1: RMS(Cart)= 0.0008550029 RMS(Int)= 0.0002786724
Iter 2: RMS(Cart)= 0.0000306242 RMS(Int)= 0.0000124582
Iter 3: RMS(Cart)= 0.0000015931 RMS(Int)= 0.0000005845
Iter 4: RMS(Cart)= 0.0000000593 RMS(Int)= 0.0000000266
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0041395287 0.0000050000 NO
RMS gradient 0.0025628003 0.0001000000 NO
MAX gradient 0.0317905971 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0926356062 0.0040000000 NO
........................................................
Max(Bonds) 0.0241 Max(Angles) 2.22
Max(Dihed) 5.31 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) 1.3357 0.004385 -0.0028 1.3330
2. B(C 2,C 1) 1.4983 0.002452 -0.0022 1.4962
3. B(C 3,C 2) 1.5193 0.001545 -0.0006 1.5188
4. B(C 4,C 3) 1.5297 0.005164 -0.0041 1.5256
5. B(C 5,C 4) 1.5327 0.002353 -0.0039 1.5287
6. B(C 6,C 5) 1.3437 -0.031791 0.0241 1.3677
7. B(C 7,C 6) 1.5165 0.004824 -0.0075 1.5090
8. B(C 8,C 7) 1.5289 0.004002 -0.0054 1.5235
9. B(C 9,C 8) 1.5214 0.001251 -0.0013 1.5201
10. B(C 10,C 9) 1.5092 0.001795 -0.0013 1.5079
11. B(C 11,C 10) 1.3692 -0.007327 0.0058 1.3750
12. B(C 12,C 11) 1.5019 -0.001409 0.0015 1.5033
13. B(C 13,C 12) 1.5293 -0.000214 0.0005 1.5298
14. B(C 14,C 13) 1.5004 0.000396 -0.0002 1.5001
15. B(C 15,C 14) 1.3775 -0.000139 0.0000 1.3775
16. B(C 16,C 15) 1.3917 0.000861 -0.0004 1.3913
17. B(C 17,C 16) 1.3751 0.000850 -0.0007 1.3743
18. B(C 18,C 17) 1.5005 -0.000056 0.0002 1.5007
19. B(C 19,C 18) 1.5223 -0.000132 0.0006 1.5229
20. B(C 20,C 19) 1.5001 0.000577 -0.0005 1.4995
21. B(C 21,C 20) 1.3576 0.000966 -0.0006 1.3571
22. B(C 22,C 21) 1.4245 0.002897 -0.0022 1.4223
23. B(C 23,C 22) 1.3868 0.001499 -0.0009 1.3858
24. B(C 24,C 23) 1.3980 0.002299 -0.0014 1.3965
25. B(C 25,C 24) 1.4182 0.002438 -0.0022 1.4160
26. B(C 26,C 25) 1.3628 0.002564 -0.0016 1.3612
27. B(C 27,C 26) 1.4158 0.001169 -0.0009 1.4149
28. B(C 27,C 0) 1.4565 0.000773 -0.0009 1.4555
29. B(C 28,C 27) 1.3751 -0.004295 0.0033 1.3784
30. B(C 29,C 28) 1.4151 0.005423 -0.0048 1.4103
31. B(C 29,C 24) 1.4225 -0.000823 0.0006 1.4230
32. B(C 30,C 29) 1.4108 -0.002905 0.0023 1.4131
33. B(C 31,C 30) 1.4658 0.010166 -0.0112 1.4546
34. B(C 32,C 31) 1.3861 -0.008600 0.0055 1.3916
35. B(C 32,C 5) 1.4369 0.011424 -0.0114 1.4255
36. B(C 33,C 32) 1.4934 -0.007286 0.0064 1.4998
37. B(C 33,C 28) 1.4995 -0.000839 0.0009 1.5004
38. B(C 33,C 2) 1.5249 -0.000973 0.0016 1.5265
39. B(C 34,C 31) 1.4350 0.007839 -0.0100 1.4250
40. B(C 35,C 34) 1.4047 -0.005069 0.0040 1.4088
41. B(C 35,C 10) 1.4158 -0.004013 0.0043 1.4200
42. B(C 35,C 6) 1.4401 0.007617 -0.0060 1.4341
43. B(C 36,C 34) 1.4226 0.001004 -0.0015 1.4211
44. B(C 37,C 36) 1.4029 -0.001992 0.0009 1.4039
45. B(C 37,C 11) 1.4209 0.001713 -0.0016 1.4194
46. B(C 38,C 37) 1.4338 -0.001457 0.0011 1.4349
47. B(C 38,C 14) 1.4061 0.000890 -0.0008 1.4054
48. B(C 39,C 38) 1.4141 -0.000659 0.0006 1.4147
49. B(C 39,C 17) 1.4092 0.000533 -0.0003 1.4089
50. B(C 40,C 39) 1.4308 0.000975 -0.0011 1.4297
51. B(C 40,C 20) 1.4309 0.002054 -0.0015 1.4293
52. B(C 41,C 40) 1.3916 -0.002489 0.0019 1.3936
53. B(C 41,C 36) 1.4259 0.000001 0.0001 1.4260
54. B(C 42,C 41) 1.4290 0.004292 -0.0041 1.4249
55. B(C 42,C 30) 1.3947 -0.001921 0.0013 1.3960
56. B(C 42,C 22) 1.4270 0.000105 -0.0003 1.4267
57. B(H 43,C 0) 1.0798 0.000103 -0.0001 1.0798
58. B(H 44,C 1) 1.0800 0.000127 -0.0001 1.0799
59. B(H 45,C 2) 1.1048 0.000459 -0.0008 1.1040
60. B(H 46,C 3) 1.0931 0.000205 -0.0002 1.0929
61. B(H 47,C 3) 1.0924 0.000039 -0.0001 1.0923
62. B(H 48,C 4) 1.0863 -0.001082 0.0018 1.0880
63. B(H 49,C 4) 1.0924 -0.000934 0.0019 1.0943
64. B(H 50,C 7) 1.0878 0.000319 -0.0000 1.0878
65. B(H 51,C 7) 1.0909 -0.000621 0.0009 1.0919
66. B(H 52,C 8) 1.0931 0.000799 -0.0010 1.0921
67. B(H 53,C 8) 1.0914 -0.000381 0.0006 1.0920
68. B(H 54,C 9) 1.0993 0.000955 -0.0015 1.0978
69. B(H 55,C 9) 1.0922 0.000335 -0.0003 1.0918
70. B(H 56,C 12) 1.0949 0.000011 0.0001 1.0949
71. B(H 57,C 12) 1.0950 0.000497 -0.0007 1.0943
72. B(H 58,C 13) 1.0949 -0.000106 0.0001 1.0950
73. B(H 59,C 13) 1.0940 0.000231 -0.0003 1.0938
74. B(H 60,C 15) 1.0815 0.000253 -0.0003 1.0812
75. B(H 61,C 16) 1.0809 0.000114 -0.0001 1.0807
76. B(H 62,C 18) 1.0960 0.000097 -0.0001 1.0959
77. B(H 63,C 18) 1.0925 0.000090 -0.0003 1.0922
78. B(H 64,C 19) 1.0966 0.000145 -0.0002 1.0964
79. B(H 65,C 19) 1.0918 -0.000070 -0.0000 1.0918
80. B(H 66,C 21) 1.0817 0.000176 -0.0002 1.0814
81. B(H 67,C 23) 1.0813 0.000082 -0.0001 1.0812
82. B(H 68,C 25) 1.0805 -0.000097 0.0001 1.0807
83. B(H 69,C 26) 1.0805 0.000022 0.0000 1.0805
84. B(H 70,C 33) 1.1030 -0.000810 0.0012 1.1042
85. A(C 1,C 0,C 27) 120.06 -0.002597 0.43 120.50
86. A(C 27,C 0,H 43) 117.76 0.001069 -0.18 117.58
87. A(C 1,C 0,H 43) 122.17 0.001542 -0.26 121.91
88. A(C 0,C 1,C 2) 119.51 0.000142 0.19 119.70
89. A(C 0,C 1,H 44) 122.16 -0.000233 -0.06 122.10
90. A(C 2,C 1,H 44) 118.29 0.000072 -0.15 118.14
91. A(C 33,C 2,H 45) 103.63 -0.000135 0.61 104.24
92. A(C 3,C 2,C 33) 108.27 0.000419 -0.40 107.87
93. A(C 1,C 2,H 45) 107.87 0.000616 -0.14 107.73
94. A(C 1,C 2,C 33) 112.24 -0.000641 -0.17 112.07
95. A(C 1,C 2,C 3) 116.22 0.001347 -0.24 115.98
96. A(C 3,C 2,H 45) 107.77 -0.001844 0.49 108.27
97. A(C 2,C 3,C 4) 109.61 0.002926 -0.27 109.34
98. A(C 4,C 3,H 46) 111.50 -0.001306 -0.06 111.44
99. A(C 2,C 3,H 47) 110.70 0.000575 -0.55 110.15
100. A(C 4,C 3,H 47) 107.47 -0.000690 0.28 107.75
101. A(C 2,C 3,H 46) 109.62 -0.002019 0.61 110.24
102. A(H 46,C 3,H 47) 107.91 0.000510 -0.03 107.87
103. A(C 3,C 4,H 48) 112.82 0.001426 -0.96 111.86
104. A(C 3,C 4,H 49) 104.65 -0.001935 0.99 105.64
105. A(C 5,C 4,H 48) 113.11 0.004144 -1.61 111.49
106. A(C 3,C 4,C 5) 111.57 -0.002265 0.94 112.51
107. A(H 48,C 4,H 49) 108.29 0.000593 -0.23 108.06
108. A(C 5,C 4,H 49) 105.72 -0.002666 1.24 106.96
109. A(C 4,C 5,C 6) 118.79 -0.003320 0.23 119.02
110. A(C 4,C 5,C 32) 118.42 -0.008517 0.76 119.18
111. A(C 6,C 5,C 32) 120.98 0.010936 -0.72 120.26
112. A(C 7,C 6,C 35) 113.26 -0.004892 0.76 114.02
113. A(C 5,C 6,C 35) 119.58 0.001408 0.40 119.97
114. A(C 5,C 6,C 7) 125.66 0.002714 -0.85 124.82
115. A(C 6,C 7,H 51) 110.34 0.002836 -0.86 109.48
116. A(C 8,C 7,H 50) 110.10 -0.000738 0.37 110.47
117. A(C 6,C 7,H 50) 112.69 -0.000398 0.03 112.72
118. A(C 6,C 7,C 8) 106.58 -0.001655 0.65 107.23
119. A(H 50,C 7,H 51) 107.81 -0.000658 0.17 107.97
120. A(C 8,C 7,H 51) 109.30 0.000666 -0.36 108.94
121. A(C 7,C 8,C 9) 107.20 0.001019 0.01 107.21
122. A(C 9,C 8,H 52) 110.03 -0.001401 0.35 110.38
123. A(C 7,C 8,H 52) 112.76 0.000246 -0.30 112.45
124. A(C 9,C 8,H 53) 110.63 0.000964 -0.41 110.22
125. A(H 52,C 8,H 53) 107.83 -0.000207 0.14 107.97
126. A(C 7,C 8,H 53) 108.41 -0.000577 0.19 108.59
127. A(C 8,C 9,H 55) 110.28 0.000278 -0.26 110.02
128. A(C 10,C 9,H 55) 111.83 0.001113 -0.58 111.24
129. A(C 8,C 9,C 10) 110.81 -0.000157 0.15 110.96
130. A(C 10,C 9,H 54) 108.16 -0.000600 0.37 108.54
131. A(C 8,C 9,H 54) 108.99 -0.000323 0.22 109.21
132. A(H 54,C 9,H 55) 106.61 -0.000372 0.14 106.76
133. A(C 11,C 10,C 35) 120.51 0.000754 0.06 120.57
134. A(C 9,C 10,C 35) 118.51 -0.001526 0.27 118.78
135. A(C 9,C 10,C 11) 120.96 0.000751 -0.32 120.64
136. A(C 10,C 11,C 37) 119.46 -0.001448 0.28 119.74
137. A(C 12,C 11,C 37) 122.00 0.002057 -0.27 121.73
138. A(C 10,C 11,C 12) 117.60 -0.001052 0.33 117.93
139. A(H 56,C 12,H 57) 106.25 -0.000084 0.00 106.25
140. A(C 13,C 12,H 57) 109.03 0.000300 -0.06 108.97
141. A(C 11,C 12,C 13) 117.05 -0.000464 0.00 117.05
142. A(C 11,C 12,H 57) 107.86 0.000365 -0.13 107.74
143. A(C 13,C 12,H 56) 108.83 0.000412 -0.04 108.79
144. A(C 11,C 12,H 56) 107.30 -0.000515 0.23 107.53
145. A(C 12,C 13,C 14) 115.64 -0.000669 0.07 115.71
146. A(H 58,C 13,H 59) 106.22 -0.000192 0.03 106.25
147. A(C 12,C 13,H 59) 108.84 0.000152 0.02 108.86
148. A(C 14,C 13,H 59) 107.97 0.000267 -0.08 107.89
149. A(C 14,C 13,H 58) 107.68 0.000137 0.03 107.71
150. A(C 12,C 13,H 58) 110.07 0.000334 -0.08 109.99
151. A(C 13,C 14,C 15) 117.71 -0.000828 0.17 117.87
152. A(C 15,C 14,C 38) 119.83 0.000115 -0.03 119.80
153. A(C 13,C 14,C 38) 122.47 0.000713 -0.14 122.33
154. A(C 14,C 15,C 16) 121.13 -0.000182 0.03 121.17
155. A(C 16,C 15,H 60) 119.54 0.000248 -0.05 119.49
156. A(C 14,C 15,H 60) 119.29 -0.000070 0.02 119.31
157. A(C 15,C 16,H 61) 119.65 0.000057 -0.01 119.64
158. A(C 17,C 16,H 61) 119.99 0.000169 -0.01 119.98
159. A(C 15,C 16,C 17) 120.35 -0.000226 0.02 120.38
160. A(C 18,C 17,C 39) 119.79 0.000373 -0.15 119.63
161. A(C 16,C 17,C 39) 119.55 0.000175 -0.04 119.51
162. A(C 16,C 17,C 18) 120.61 -0.000547 0.19 120.80
163. A(C 19,C 18,H 62) 109.55 0.000326 -0.17 109.38
164. A(C 19,C 18,H 63) 110.08 -0.000061 0.14 110.23
165. A(H 62,C 18,H 63) 107.45 -0.000157 0.06 107.51
166. A(C 17,C 18,H 63) 109.74 -0.000020 0.10 109.84
167. A(C 17,C 18,H 62) 108.79 0.000263 -0.10 108.68
168. A(C 17,C 18,C 19) 111.14 -0.000340 -0.04 111.11
169. A(C 20,C 19,H 65) 110.01 0.000006 0.04 110.06
170. A(C 20,C 19,H 64) 108.09 -0.000218 0.06 108.15
171. A(C 18,C 19,C 20) 111.55 0.000345 -0.22 111.33
172. A(C 18,C 19,H 64) 109.00 0.000014 -0.02 108.98
173. A(H 64,C 19,H 65) 107.54 -0.000017 0.06 107.59
174. A(C 18,C 19,H 65) 110.52 -0.000145 0.08 110.60
175. A(C 19,C 20,C 21) 121.16 -0.000103 0.19 121.34
176. A(C 21,C 20,C 40) 119.66 -0.000571 0.09 119.75
177. A(C 19,C 20,C 40) 119.12 0.000670 -0.28 118.84
178. A(C 20,C 21,C 22) 121.77 -0.000150 -0.01 121.76
179. A(C 22,C 21,H 66) 117.86 0.000071 0.00 117.86
180. A(C 20,C 21,H 66) 120.37 0.000080 0.00 120.37
181. A(C 21,C 22,C 23) 121.41 0.000256 0.09 121.50
182. A(C 23,C 22,C 42) 119.80 -0.000609 0.02 119.82
183. A(C 21,C 22,C 42) 118.79 0.000349 -0.11 118.68
184. A(C 22,C 23,C 24) 121.04 -0.000187 0.03 121.07
185. A(C 24,C 23,H 67) 119.42 0.000147 -0.02 119.40
186. A(C 22,C 23,H 67) 119.53 0.000030 0.00 119.53
187. A(C 23,C 24,C 29) 118.66 -0.001221 0.14 118.80
188. A(C 23,C 24,C 25) 122.45 0.001604 -0.10 122.35
189. A(C 25,C 24,C 29) 118.89 -0.000389 -0.03 118.86
190. A(C 24,C 25,C 26) 120.90 -0.000097 0.01 120.91
191. A(C 26,C 25,H 68) 120.84 0.000195 -0.03 120.80
192. A(C 24,C 25,H 68) 118.26 -0.000099 0.02 118.29
193. A(C 25,C 26,C 27) 120.59 -0.000505 0.10 120.68
194. A(C 27,C 26,H 69) 118.44 -0.000333 0.04 118.48
195. A(C 25,C 26,H 69) 120.96 0.000842 -0.14 120.82
196. A(C 26,C 27,C 28) 119.42 0.000813 -0.10 119.32
197. A(C 0,C 27,C 28) 120.03 0.000313 -0.10 119.93
198. A(C 0,C 27,C 26) 120.39 -0.001101 0.19 120.58
199. A(C 29,C 28,C 33) 117.97 -0.003432 0.43 118.40
200. A(C 27,C 28,C 33) 120.62 0.003005 -0.41 120.21
201. A(C 27,C 28,C 29) 121.29 0.000510 -0.06 121.23
202. A(C 28,C 29,C 30) 120.75 -0.000405 -0.00 120.75
203. A(C 24,C 29,C 30) 120.57 0.000776 -0.11 120.46
204. A(C 24,C 29,C 28) 118.54 -0.000435 0.16 118.70
205. A(C 31,C 30,C 42) 120.37 -0.000254 0.02 120.38
206. A(C 29,C 30,C 42) 119.30 0.001450 -0.08 119.23
207. A(C 29,C 30,C 31) 119.76 -0.001237 0.12 119.87
208. A(C 32,C 31,C 34) 121.81 0.002928 -0.47 121.34
209. A(C 30,C 31,C 34) 117.47 -0.002544 0.42 117.89
210. A(C 30,C 31,C 32) 120.58 -0.000397 0.08 120.66
211. A(C 31,C 32,C 33) 119.02 0.001100 -0.00 119.02
212. A(C 5,C 32,C 33) 125.48 0.011276 -1.78 123.70
213. A(C 5,C 32,C 31) 114.77 -0.012761 2.22 116.99
214. A(C 28,C 33,C 32) 115.17 0.004063 -0.56 114.62
215. A(C 2,C 33,C 32) 107.68 -0.004365 1.04 108.72
216. A(C 2,C 33,C 28) 108.87 -0.001599 0.71 109.58
217. A(C 32,C 33,H 70) 106.86 -0.001195 0.13 106.99
218. A(C 28,C 33,H 70) 106.10 0.000130 -0.30 105.80
219. A(C 2,C 33,H 70) 112.23 0.003328 -1.12 111.11
220. A(C 35,C 34,C 36) 118.75 -0.001797 0.37 119.13
221. A(C 31,C 34,C 36) 121.07 -0.000237 -0.03 121.04
222. A(C 31,C 34,C 35) 120.17 0.002037 -0.34 119.83
223. A(C 10,C 35,C 34) 120.08 0.002853 -0.55 119.53
224. A(C 6,C 35,C 34) 116.26 -0.007643 1.23 117.49
225. A(C 6,C 35,C 10) 123.50 0.004731 -0.61 122.90
226. A(C 37,C 36,C 41) 119.74 -0.000138 0.05 119.79
227. A(C 34,C 36,C 41) 120.19 0.001460 -0.17 120.02
228. A(C 34,C 36,C 37) 120.06 -0.001339 0.13 120.19
229. A(C 36,C 37,C 38) 120.16 0.001289 -0.17 120.00
230. A(C 11,C 37,C 38) 119.89 -0.001966 0.28 120.18
231. A(C 11,C 37,C 36) 119.89 0.000697 -0.13 119.76
232. A(C 37,C 38,C 39) 119.60 -0.000720 0.09 119.69
233. A(C 14,C 38,C 39) 118.84 0.000291 -0.02 118.82
234. A(C 14,C 38,C 37) 121.56 0.000430 -0.07 121.49
235. A(C 38,C 39,C 40) 119.50 -0.000647 0.08 119.58
236. A(C 17,C 39,C 40) 120.48 0.000821 -0.12 120.36
237. A(C 17,C 39,C 38) 120.02 -0.000174 0.03 120.06
238. A(C 39,C 40,C 41) 120.29 0.000904 -0.14 120.14
239. A(C 20,C 40,C 41) 119.97 0.000879 -0.11 119.86
240. A(C 20,C 40,C 39) 119.70 -0.001788 0.26 119.96
241. A(C 40,C 41,C 42) 120.37 0.000488 -0.09 120.28
242. A(C 36,C 41,C 42) 119.07 0.000182 0.02 119.09
243. A(C 36,C 41,C 40) 120.52 -0.000686 0.08 120.61
244. A(C 30,C 42,C 41) 121.48 0.001308 -0.24 121.24
245. A(C 22,C 42,C 41) 118.58 -0.001030 0.21 118.78
246. A(C 22,C 42,C 30) 119.89 -0.000291 0.04 119.94
247. D(C 2,C 1,C 0,C 27) -6.25 -0.000231 0.17 -6.09
248. D(H 44,C 1,C 0,C 27) 176.22 0.000308 -0.07 176.15
249. D(H 44,C 1,C 0,H 43) -2.55 -0.000489 0.32 -2.22
250. D(C 2,C 1,C 0,H 43) 174.98 -0.001029 0.56 175.54
251. D(C 3,C 2,C 1,H 44) -19.01 0.002045 -1.59 -20.60
252. D(C 33,C 2,C 1,C 0) 37.99 0.001410 -0.88 37.11
253. D(C 33,C 2,C 1,H 44) -144.39 0.000883 -0.65 -145.04
254. D(H 45,C 2,C 1,H 44) 102.07 0.001024 -1.22 100.86
255. D(H 45,C 2,C 1,C 0) -75.55 0.001551 -1.45 -76.99
256. D(C 3,C 2,C 1,C 0) 163.37 0.002572 -1.82 161.55
257. D(H 46,C 3,C 2,C 33) 164.88 -0.002156 1.16 166.05
258. D(C 4,C 3,C 2,C 33) -72.42 -0.003192 1.31 -71.12
259. D(C 4,C 3,C 2,C 1) 160.20 -0.003747 2.11 162.31
260. D(H 47,C 3,C 2,C 33) 45.96 -0.001870 1.15 47.11
261. D(H 46,C 3,C 2,C 1) 37.51 -0.002711 1.96 39.47
262. D(H 47,C 3,C 2,H 45) 157.45 -0.002715 1.90 159.36
263. D(C 4,C 3,C 2,H 45) 39.07 -0.004036 2.07 41.14
264. D(H 47,C 3,C 2,C 1) -81.41 -0.002425 1.94 -79.47
265. D(H 46,C 3,C 2,H 45) -83.62 -0.003001 1.92 -81.70
266. D(H 48,C 4,C 3,C 2) -80.69 -0.001500 0.66 -80.03
267. D(C 5,C 4,C 3,C 2) 47.94 0.003458 -1.50 46.44
268. D(H 48,C 4,C 3,H 47) 158.95 -0.003461 1.29 160.23
269. D(H 49,C 4,C 3,C 2) 161.80 -0.001764 0.81 162.61
270. D(H 49,C 4,C 3,H 46) -76.63 -0.003180 1.34 -75.29
271. D(H 49,C 4,C 3,H 47) 41.43 -0.003724 1.44 42.87
272. D(C 5,C 4,C 3,H 46) 169.51 0.002042 -0.96 168.55
273. D(C 5,C 4,C 3,H 47) -72.43 0.001497 -0.86 -73.29
274. D(H 48,C 4,C 3,H 46) 40.88 -0.002917 1.19 42.07
275. D(C 6,C 5,C 4,H 48) -79.96 -0.000392 1.05 -78.91
276. D(C 6,C 5,C 4,H 49) 38.38 0.000913 0.70 39.08
277. D(C 6,C 5,C 4,C 3) 151.57 -0.003907 2.86 154.43
278. D(C 32,C 5,C 4,H 48) 115.20 0.001607 -1.15 114.05
279. D(C 32,C 5,C 4,H 49) -126.47 0.002912 -1.49 -127.96
280. D(C 32,C 5,C 4,C 3) -13.28 -0.001908 0.67 -12.61
281. D(C 35,C 6,C 5,C 4) 164.49 -0.005430 3.05 167.54
282. D(C 35,C 6,C 5,C 32) -31.06 -0.010596 5.31 -25.76
283. D(C 7,C 6,C 5,C 4) -0.57 -0.000944 0.55 -0.02
284. D(C 7,C 6,C 5,C 32) 163.88 -0.006109 2.80 166.68
285. D(H 51,C 7,C 6,C 35) 73.32 0.000374 0.10 73.42
286. D(H 50,C 7,C 6,C 5) -0.24 -0.002240 2.06 1.82
287. D(C 8,C 7,C 6,C 35) -45.24 -0.000990 0.60 -44.64
288. D(C 8,C 7,C 6,C 5) 120.63 -0.004491 2.94 123.57
289. D(H 51,C 7,C 6,C 5) -120.80 -0.003127 2.43 -118.37
290. D(H 50,C 7,C 6,C 35) -166.11 0.001261 -0.27 -166.39
291. D(H 53,C 8,C 7,H 51) -166.64 -0.001562 0.11 -166.53
292. D(H 53,C 8,C 7,H 50) 75.12 -0.000723 -0.10 75.02
293. D(H 52,C 8,C 7,H 51) 74.05 -0.001070 0.00 74.05
294. D(H 52,C 8,C 7,C 6) -166.70 0.001718 -0.83 -167.54
295. D(H 52,C 8,C 7,H 50) -44.19 -0.000231 -0.21 -44.40
296. D(C 9,C 8,C 7,H 51) -47.19 -0.000165 -0.26 -47.45
297. D(H 53,C 8,C 7,C 6) -47.40 0.001226 -0.72 -48.12
298. D(C 9,C 8,C 7,H 50) -165.43 0.000674 -0.47 -165.90
299. D(C 9,C 8,C 7,C 6) 72.05 0.002623 -1.09 70.96
300. D(H 55,C 9,C 8,H 53) -60.39 -0.001639 0.95 -59.44
301. D(H 55,C 9,C 8,C 7) -178.41 -0.002079 0.94 -177.46
302. D(H 55,C 9,C 8,H 52) 58.65 -0.002179 1.09 59.74
303. D(H 54,C 9,C 8,H 52) -58.07 -0.001698 0.94 -57.13
304. D(H 54,C 9,C 8,H 53) -177.11 -0.001158 0.80 -176.31
305. D(C 10,C 9,C 8,H 53) 63.98 -0.000124 0.12 64.10
306. D(H 54,C 9,C 8,C 7) 64.88 -0.001598 0.79 65.66
307. D(C 10,C 9,C 8,H 52) -176.98 -0.000664 0.26 -176.72
308. D(C 10,C 9,C 8,C 7) -54.04 -0.000564 0.11 -53.92
309. D(C 11,C 10,C 9,C 8) -167.50 -0.001167 0.78 -166.73
310. D(C 11,C 10,C 9,H 54) 73.08 -0.000306 0.20 73.28
311. D(C 35,C 10,C 9,H 55) 134.50 -0.001003 0.49 134.98
312. D(C 35,C 10,C 9,C 8) 11.01 -0.002050 1.14 12.16
313. D(C 11,C 10,C 9,H 55) -44.02 -0.000120 0.12 -43.90
314. D(C 35,C 10,C 9,H 54) -108.40 -0.001189 0.56 -107.84
315. D(C 37,C 11,C 10,C 35) -13.63 -0.001674 1.12 -12.51
316. D(C 37,C 11,C 10,C 9) 164.86 -0.002608 1.50 166.36
317. D(C 12,C 11,C 10,C 35) 177.26 0.000619 -0.56 176.70
318. D(C 12,C 11,C 10,C 9) -4.25 -0.000315 -0.18 -4.44
319. D(H 57,C 12,C 11,C 37) 133.06 0.000779 -0.39 132.67
320. D(H 57,C 12,C 11,C 10) -58.13 -0.001993 1.44 -56.68
321. D(H 56,C 12,C 11,C 37) -112.84 0.000606 -0.33 -113.18
322. D(H 56,C 12,C 11,C 10) 55.97 -0.002166 1.49 57.47
323. D(C 13,C 12,C 11,C 37) 9.75 0.000413 -0.20 9.55
324. D(C 13,C 12,C 11,C 10) 178.56 -0.002359 1.63 180.19
325. D(H 59,C 13,C 12,H 56) -13.66 -0.000061 -0.11 -13.77
326. D(H 58,C 13,C 12,H 57) -14.21 0.000183 -0.16 -14.37
327. D(H 58,C 13,C 12,H 56) -129.70 -0.000104 -0.11 -129.81
328. D(H 58,C 13,C 12,C 11) 108.50 0.000580 -0.38 108.12
329. D(H 59,C 13,C 12,C 11) -135.46 0.000623 -0.38 -135.84
330. D(C 14,C 13,C 12,H 57) -136.48 0.000226 -0.20 -136.68
331. D(C 14,C 13,C 12,H 56) 108.02 -0.000061 -0.14 107.88
332. D(H 59,C 13,C 12,H 57) 101.83 0.000226 -0.16 101.67
333. D(C 14,C 13,C 12,C 11) -13.77 0.000623 -0.41 -14.18
334. D(C 38,C 14,C 13,H 58) -113.70 -0.001048 0.73 -112.97
335. D(C 38,C 14,C 13,H 59) 131.99 -0.001026 0.72 132.72
336. D(C 15,C 14,C 13,H 58) 66.28 -0.000747 0.55 66.83
337. D(C 15,C 14,C 13,H 59) -48.03 -0.000724 0.54 -47.48
338. D(C 38,C 14,C 13,C 12) 9.84 -0.000971 0.71 10.55
339. D(C 15,C 14,C 13,C 12) -170.18 -0.000669 0.53 -169.65
340. D(H 60,C 15,C 14,C 38) 178.83 0.000047 -0.04 178.79
341. D(H 60,C 15,C 14,C 13) -1.15 -0.000246 0.14 -1.01
342. D(C 16,C 15,C 14,C 38) -3.37 -0.000075 0.03 -3.34
343. D(C 16,C 15,C 14,C 13) 176.65 -0.000369 0.21 176.85
344. D(H 61,C 16,C 15,C 14) -177.10 -0.000075 0.08 -177.02
345. D(C 17,C 16,C 15,H 60) -179.38 -0.000108 0.03 -179.35
346. D(C 17,C 16,C 15,C 14) 2.83 0.000022 -0.04 2.78
347. D(H 61,C 16,C 15,H 60) 0.69 -0.000205 0.15 0.85
348. D(C 39,C 17,C 16,H 61) -178.45 0.000106 -0.09 -178.54
349. D(C 39,C 17,C 16,C 15) 1.63 0.000008 0.03 1.66
350. D(C 18,C 17,C 16,H 61) 4.36 0.000072 -0.04 4.32
351. D(C 18,C 17,C 16,C 15) -175.56 -0.000025 0.08 -175.48
352. D(H 63,C 18,C 17,C 39) 158.41 -0.000217 0.19 158.60
353. D(H 62,C 18,C 17,C 39) -84.29 -0.000264 0.26 -84.03
354. D(H 62,C 18,C 17,C 16) 92.89 -0.000237 0.22 93.11
355. D(H 63,C 18,C 17,C 16) -24.41 -0.000189 0.14 -24.26
356. D(C 19,C 18,C 17,C 39) 36.41 0.000099 -0.03 36.37
357. D(C 19,C 18,C 17,C 16) -146.41 0.000127 -0.08 -146.49
358. D(H 65,C 19,C 18,H 63) 66.58 0.000314 -0.38 66.21
359. D(H 65,C 19,C 18,C 17) -171.62 0.000020 -0.18 -171.79
360. D(H 64,C 19,C 18,H 63) -51.40 0.000411 -0.48 -51.88
361. D(H 64,C 19,C 18,H 62) -169.35 0.000442 -0.53 -169.89
362. D(H 64,C 19,C 18,C 17) 70.40 0.000117 -0.28 70.12
363. D(C 20,C 19,C 18,H 63) -170.68 0.000459 -0.42 -171.10
364. D(H 65,C 19,C 18,H 62) -51.37 0.000345 -0.43 -51.80
365. D(C 20,C 19,C 18,H 62) 71.37 0.000490 -0.48 70.89
366. D(C 20,C 19,C 18,C 17) -48.88 0.000165 -0.22 -49.10
367. D(C 40,C 20,C 19,H 65) 160.02 0.000102 0.15 160.17
368. D(C 40,C 20,C 19,H 64) -82.83 -0.000041 0.28 -82.54
369. D(C 40,C 20,C 19,C 18) 36.99 0.000045 0.18 37.17
370. D(C 21,C 20,C 19,H 65) -22.96 0.000013 0.26 -22.70
371. D(C 21,C 20,C 19,H 64) 94.19 -0.000130 0.39 94.58
372. D(C 21,C 20,C 19,C 18) -145.99 -0.000044 0.29 -145.70
373. D(C 22,C 21,C 20,C 19) -175.54 -0.000424 0.20 -175.34
374. D(H 66,C 21,C 20,C 40) -179.13 -0.000313 0.21 -178.92
375. D(H 66,C 21,C 20,C 19) 3.87 -0.000260 0.11 3.98
376. D(C 22,C 21,C 20,C 40) 1.46 -0.000476 0.30 1.76
377. D(C 42,C 22,C 21,H 66) -172.59 0.000327 -0.21 -172.80
378. D(C 42,C 22,C 21,C 20) 6.83 0.000486 -0.30 6.53
379. D(C 23,C 22,C 21,H 66) 8.41 0.000569 -0.45 7.96
380. D(C 23,C 22,C 21,C 20) -172.17 0.000729 -0.54 -172.71
381. D(H 67,C 23,C 22,C 42) -178.55 -0.000157 0.17 -178.38
382. D(H 67,C 23,C 22,C 21) 0.43 -0.000392 0.41 0.85
383. D(C 24,C 23,C 22,C 42) 0.14 -0.000665 0.40 0.54
384. D(C 24,C 23,C 22,C 21) 179.13 -0.000900 0.64 179.77
385. D(C 29,C 24,C 23,H 67) -174.33 0.000214 -0.29 -174.63
386. D(C 29,C 24,C 23,C 22) 6.97 0.000724 -0.52 6.45
387. D(C 25,C 24,C 23,H 67) 6.38 0.000790 -0.70 5.68
388. D(C 25,C 24,C 23,C 22) -172.31 0.001299 -0.93 -173.24
389. D(H 68,C 25,C 24,C 29) 178.56 -0.000408 0.28 178.84
390. D(H 68,C 25,C 24,C 23) -2.15 -0.000991 0.69 -1.47
391. D(C 26,C 25,C 24,C 29) -1.61 -0.000836 0.54 -1.07
392. D(C 26,C 25,C 24,C 23) 177.68 -0.001418 0.94 178.62
393. D(H 69,C 26,C 25,H 68) 3.28 0.000641 -0.39 2.89
394. D(H 69,C 26,C 25,C 24) -176.55 0.001080 -0.66 -177.20
395. D(C 27,C 26,C 25,H 68) -175.46 0.000387 -0.31 -175.78
396. D(C 27,C 26,C 25,C 24) 4.71 0.000826 -0.58 4.13
397. D(C 28,C 27,C 26,H 69) 179.11 -0.000158 0.08 179.18
398. D(C 28,C 27,C 26,C 25) -2.12 0.000104 -0.00 -2.12
399. D(C 0,C 27,C 26,H 69) -5.56 0.000205 -0.03 -5.59
400. D(C 0,C 27,C 26,C 25) 173.21 0.000467 -0.11 173.10
401. D(C 28,C 27,C 0,H 43) 166.30 0.000272 -0.12 166.18
402. D(C 28,C 27,C 0,C 1) -12.52 -0.000500 0.26 -12.26
403. D(C 26,C 27,C 0,H 43) -9.00 -0.000116 -0.01 -9.01
404. D(C 26,C 27,C 0,C 1) 172.18 -0.000887 0.36 172.54
405. D(C 33,C 28,C 27,C 26) 172.35 0.000344 -0.22 172.13
406. D(C 33,C 28,C 27,C 0) -3.00 0.000050 -0.12 -3.13
407. D(C 29,C 28,C 27,C 26) -3.62 -0.000920 0.62 -3.00
408. D(C 29,C 28,C 27,C 0) -178.97 -0.001214 0.71 -178.26
409. D(C 30,C 29,C 28,C 33) 14.75 0.000358 -0.42 14.33
410. D(C 30,C 29,C 28,C 27) -169.18 0.001837 -1.25 -170.43
411. D(C 24,C 29,C 28,C 33) -169.48 -0.000598 0.19 -169.29
412. D(C 24,C 29,C 28,C 27) 6.59 0.000881 -0.63 5.96
413. D(C 30,C 29,C 24,C 25) 171.84 -0.000893 0.67 172.50
414. D(C 30,C 29,C 24,C 23) -7.47 -0.000353 0.28 -7.19
415. D(C 28,C 29,C 24,C 25) -3.94 0.000113 0.05 -3.89
416. D(C 28,C 29,C 24,C 23) 176.74 0.000653 -0.33 176.41
417. D(C 42,C 30,C 29,C 28) 176.47 -0.001237 0.73 177.20
418. D(C 42,C 30,C 29,C 24) 0.78 -0.000209 0.09 0.88
419. D(C 31,C 30,C 29,C 28) 5.11 -0.000907 0.31 5.42
420. D(C 31,C 30,C 29,C 24) -170.57 0.000121 -0.33 -170.90
421. D(C 34,C 31,C 30,C 42) -4.92 -0.000548 0.10 -4.83
422. D(C 34,C 31,C 30,C 29) 166.34 -0.000733 0.51 166.85
423. D(C 32,C 31,C 30,C 42) 179.32 -0.000482 -0.27 179.05
424. D(C 32,C 31,C 30,C 29) -9.42 -0.000668 0.15 -9.27
425. D(C 33,C 32,C 31,C 34) 177.69 0.001404 -0.78 176.92
426. D(C 33,C 32,C 31,C 30) -6.74 0.001093 -0.34 -7.08
427. D(C 5,C 32,C 31,C 34) -11.60 0.000066 1.19 -10.41
428. D(C 5,C 32,C 31,C 30) 163.98 -0.000246 1.62 165.60
429. D(C 33,C 32,C 5,C 6) -163.67 0.004616 -1.68 -165.35
430. D(C 33,C 32,C 5,C 4) 0.83 0.000243 0.58 1.42
431. D(C 31,C 32,C 5,C 6) 26.31 0.007363 -4.11 22.20
432. D(C 31,C 32,C 5,C 4) -169.19 0.002990 -1.85 -171.04
433. D(H 70,C 33,C 32,C 5) 98.44 0.003256 -2.21 96.23
434. D(C 28,C 33,C 32,C 31) 25.63 0.000936 -0.03 25.60
435. D(C 28,C 33,C 32,C 5) -144.00 0.004981 -2.84 -146.84
436. D(C 2,C 33,C 32,C 5) -22.33 0.002351 -1.53 -23.86
437. D(H 70,C 33,C 28,C 29) 88.37 -0.000304 0.00 88.37
438. D(H 70,C 33,C 28,C 27) -87.72 -0.001672 0.82 -86.91
439. D(C 32,C 33,C 28,C 29) -29.62 -0.001246 0.38 -29.23
440. D(C 32,C 33,C 28,C 27) 154.29 -0.002615 1.20 155.49
441. D(C 2,C 33,C 28,C 29) -150.64 0.002856 -1.12 -151.75
442. D(C 2,C 33,C 28,C 27) 33.27 0.001488 -0.30 32.96
443. D(H 70,C 33,C 2,H 45) -175.48 0.000456 0.26 -175.23
444. D(H 70,C 33,C 2,C 3) -61.23 -0.001521 0.93 -60.29
445. D(H 70,C 33,C 2,C 1) 68.40 0.000109 0.14 68.54
446. D(C 32,C 33,C 2,H 45) -58.15 -0.001834 0.44 -57.71
447. D(C 32,C 33,C 2,C 3) 56.11 -0.003812 1.12 57.23
448. D(C 2,C 33,C 32,C 31) 147.30 -0.001693 1.28 148.58
449. D(C 32,C 33,C 2,C 1) -174.27 -0.002181 0.32 -173.94
450. D(C 28,C 33,C 2,H 45) 67.36 -0.000665 0.84 68.20
451. D(C 28,C 33,C 2,C 3) -178.38 -0.002643 1.51 -176.87
452. D(H 70,C 33,C 32,C 31) -91.93 -0.000789 0.60 -91.33
453. D(C 28,C 33,C 2,C 1) -48.76 -0.001012 0.72 -48.04
454. D(C 36,C 34,C 31,C 32) -177.04 0.000577 0.03 -177.01
455. D(C 36,C 34,C 31,C 30) 7.26 0.000797 -0.37 6.88
456. D(C 35,C 34,C 31,C 32) 2.31 0.000930 -0.02 2.30
457. D(C 35,C 34,C 31,C 30) -173.39 0.001151 -0.42 -173.81
458. D(C 10,C 35,C 34,C 31) 178.88 0.000966 -0.62 178.26
459. D(C 6,C 35,C 34,C 36) 173.94 0.000682 0.25 174.19
460. D(C 6,C 35,C 34,C 31) -5.43 0.000327 0.30 -5.13
461. D(C 34,C 35,C 10,C 11) 10.43 0.000116 0.04 10.47
462. D(C 34,C 35,C 10,C 9) -168.09 0.000995 -0.32 -168.41
463. D(C 6,C 35,C 10,C 11) -164.92 0.001364 -1.08 -166.01
464. D(C 6,C 35,C 10,C 9) 16.55 0.002243 -1.44 15.11
465. D(C 34,C 35,C 6,C 7) -173.53 0.000846 -0.64 -174.17
466. D(C 34,C 35,C 6,C 5) 19.65 0.003834 -2.68 16.97
467. D(C 10,C 35,C 6,C 7) 1.99 0.000066 0.33 2.33
468. D(C 10,C 35,C 34,C 36) -1.75 0.001321 -0.67 -2.41
469. D(C 10,C 35,C 6,C 5) -164.83 0.003055 -1.70 -166.53
470. D(C 41,C 36,C 34,C 35) 175.51 -0.001387 0.70 176.20
471. D(C 41,C 36,C 34,C 31) -5.13 -0.001014 0.64 -4.48
472. D(C 37,C 36,C 34,C 35) -3.40 -0.000373 0.06 -3.33
473. D(C 37,C 36,C 34,C 31) 175.97 -0.000000 0.01 175.98
474. D(C 38,C 37,C 36,C 34) 177.66 -0.001040 0.75 178.41
475. D(C 11,C 37,C 36,C 41) -178.69 -0.000504 0.52 -178.17
476. D(C 11,C 37,C 36,C 34) 0.21 -0.001496 1.15 1.36
477. D(C 38,C 37,C 11,C 12) -0.50 -0.000759 0.50 -0.00
478. D(C 38,C 37,C 11,C 10) -169.11 0.002011 -1.36 -170.47
479. D(C 36,C 37,C 11,C 12) 176.95 -0.000221 0.09 177.05
480. D(C 38,C 37,C 36,C 41) -1.25 -0.000049 0.12 -1.13
481. D(C 36,C 37,C 11,C 10) 8.34 0.002548 -1.76 6.58
482. D(C 39,C 38,C 37,C 36) -1.97 0.000005 -0.03 -2.00
483. D(C 39,C 38,C 37,C 11) 175.47 0.000529 -0.44 175.04
484. D(C 14,C 38,C 37,C 36) 178.21 -0.000305 0.22 178.43
485. D(C 14,C 38,C 37,C 11) -4.35 0.000219 -0.18 -4.53
486. D(C 39,C 38,C 14,C 15) -0.49 0.000076 -0.00 -0.49
487. D(C 39,C 38,C 14,C 13) 179.49 0.000384 -0.18 179.30
488. D(C 37,C 38,C 14,C 15) 179.33 0.000382 -0.26 179.07
489. D(C 37,C 38,C 14,C 13) -0.69 0.000690 -0.44 -1.13
490. D(C 40,C 39,C 38,C 14) -175.30 0.000215 -0.25 -175.55
491. D(C 17,C 39,C 38,C 37) -174.95 -0.000346 0.24 -174.71
492. D(C 17,C 39,C 38,C 14) 4.88 -0.000044 -0.01 4.87
493. D(C 40,C 39,C 17,C 18) -8.07 -0.000248 0.20 -7.87
494. D(C 40,C 39,C 17,C 16) 174.72 -0.000255 0.24 174.95
495. D(C 38,C 39,C 17,C 18) 171.75 0.000011 -0.05 171.71
496. D(C 40,C 39,C 38,C 37) 4.87 -0.000086 0.00 4.87
497. D(C 38,C 39,C 17,C 16) -5.46 0.000004 -0.01 -5.47
498. D(C 41,C 40,C 20,C 21) -7.92 -0.000047 -0.04 -7.96
499. D(C 41,C 40,C 20,C 19) 169.14 -0.000121 0.07 169.21
500. D(C 39,C 40,C 20,C 21) 174.34 0.000072 -0.18 174.16
501. D(C 39,C 40,C 20,C 19) -8.60 -0.000002 -0.07 -8.67
502. D(C 41,C 40,C 39,C 38) -4.63 0.000074 -0.04 -4.68
503. D(C 41,C 40,C 39,C 17) 175.19 0.000332 -0.28 174.90
504. D(C 20,C 40,C 39,C 38) 173.10 -0.000046 0.10 173.20
505. D(C 20,C 40,C 39,C 17) -7.08 0.000212 -0.14 -7.22
506. D(C 42,C 41,C 40,C 39) -176.36 0.000355 -0.09 -176.45
507. D(C 42,C 41,C 40,C 20) 5.92 0.000536 -0.24 5.67
508. D(C 36,C 41,C 40,C 39) 1.42 -0.000101 0.13 1.55
509. D(C 36,C 41,C 40,C 20) -176.31 0.000080 -0.02 -176.32
510. D(C 42,C 41,C 36,C 37) 179.33 -0.000353 0.05 179.38
511. D(C 42,C 41,C 36,C 34) 0.43 0.000671 -0.59 -0.16
512. D(C 40,C 41,C 36,C 37) 1.53 0.000089 -0.17 1.36
513. D(C 40,C 41,C 36,C 34) -177.38 0.001113 -0.81 -178.18
514. D(C 30,C 42,C 41,C 36) 1.89 -0.000327 0.30 2.18
515. D(C 22,C 42,C 41,C 40) 2.37 -0.000471 0.25 2.62
516. D(C 22,C 42,C 41,C 36) -175.44 -0.000003 0.02 -175.42
517. D(C 41,C 42,C 30,C 31) 0.44 0.000422 -0.08 0.36
518. D(C 41,C 42,C 30,C 29) -170.87 0.000840 -0.51 -171.38
519. D(C 22,C 42,C 30,C 31) 177.73 0.000075 0.20 177.93
520. D(C 22,C 42,C 30,C 29) 6.42 0.000492 -0.23 6.19
521. D(C 41,C 42,C 22,C 23) 170.38 -0.000201 0.24 170.63
522. D(C 41,C 42,C 22,C 21) -8.63 0.000029 0.01 -8.63
523. D(C 30,C 42,C 22,C 23) -6.99 0.000074 -0.02 -7.00
524. D(C 30,C 42,C 41,C 40) 179.69 -0.000795 0.52 180.21
525. D(C 30,C 42,C 22,C 21) 174.00 0.000303 -0.25 173.75
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 51 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.878543 -2.283375 4.587608
C 5.797114 -1.979940 3.292415
C 6.983353 -1.397196 2.591075
C 6.966405 -1.483636 1.074879
C 7.974680 -0.493000 0.501083
C 9.325337 -0.554282 1.214509
C 10.451273 -0.164751 0.544094
C 10.482427 0.332660 -0.880113
C 11.131101 1.710903 -0.862016
C 12.607697 1.509064 -0.561470
C 12.796728 0.704612 0.700038
C 14.028286 0.631554 1.307064
C 15.191469 1.290447 0.619415
C 16.553482 1.193934 1.309163
C 16.528086 0.746985 2.740859
C 17.692917 0.851603 3.468495
C 17.730657 0.518466 4.818652
C 16.612177 0.021178 5.443450
C 16.613298 -0.245833 6.920138
C 15.743524 -1.448036 7.263158
C 14.393357 -1.350220 6.617897
C 13.282150 -1.826352 7.234220
C 12.012673 -1.828229 6.593327
C 10.857951 -2.175414 7.276175
C 9.615073 -2.170082 6.639630
C 8.403920 -2.383015 7.341419
C 7.206091 -2.344033 6.696322
C 7.147031 -2.176029 5.292765
C 8.316588 -2.007202 4.582967
C 9.564214 -1.935922 5.236882
C 10.729955 -1.563957 4.530251
C 10.630845 -1.136082 3.143679
C 9.435350 -1.268446 2.443142
C 8.295252 -2.004195 3.082247
C 11.766654 -0.504459 2.558145
C 11.673862 0.043017 1.263323
C 13.003121 -0.427823 3.254290
C 14.132461 0.123562 2.628486
C 15.370077 0.230212 3.346759
C 15.433929 -0.182925 4.698398
C 14.293888 -0.798735 5.302857
C 13.097186 -0.902330 4.595751
C 11.937814 -1.446741 5.220735
H 5.025048 -2.638780 5.145398
H 4.884439 -2.107414 2.729413
H 7.053704 -0.332892 2.875896
H 5.958727 -1.292363 0.697417
H 7.261608 -2.484100 0.750704
H 7.579616 0.520513 0.479191
H 8.146451 -0.813243 -0.531099
H 9.492701 0.383649 -1.328683
H 11.093330 -0.338465 -1.487178
H 11.004635 2.243933 -1.806747
H 10.663411 2.305563 -0.074518
H 13.075016 0.967196 -1.393991
H 13.110573 2.475804 -0.493171
H 14.938823 2.347193 0.484016
H 15.270443 0.863282 -0.385004
H 17.204662 0.507809 0.757624
H 17.038884 2.173371 1.271613
H 18.584242 1.231864 2.988918
H 18.645374 0.655719 5.377619
H 16.228386 0.640571 7.437025
H 17.636312 -0.409832 7.265900
H 16.232147 -2.357950 6.895276
H 15.634450 -1.546018 8.345042
H 13.343007 -2.229765 8.235742
H 10.916820 -2.438351 8.323276
H 8.454698 -2.578794 8.402988
H 6.280142 -2.461920 7.240576
H 8.383046 -3.062047 2.777998
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.108837 -4.314954 8.669323
1 C 6.0000 0 12.011 10.954958 -3.741544 6.221763
2 C 6.0000 0 12.011 13.196625 -2.640318 4.896422
3 C 6.0000 0 12.011 13.164598 -2.803665 2.031227
4 C 6.0000 0 12.011 15.069962 -0.931635 0.946909
5 C 6.0000 0 12.011 17.622334 -1.047441 2.295089
6 C 6.0000 0 12.011 19.750043 -0.311335 1.028188
7 C 6.0000 0 12.011 19.808916 0.628636 -1.663173
8 C 6.0000 0 12.011 21.034733 3.233138 -1.628973
9 C 6.0000 0 12.011 23.825094 2.851718 -1.061025
10 C 6.0000 0 12.011 24.182311 1.331524 1.322879
11 C 6.0000 0 12.011 26.509618 1.193464 2.469992
12 C 6.0000 0 12.011 28.707716 2.438591 1.170524
13 C 6.0000 0 12.011 31.281548 2.256209 2.473959
14 C 6.0000 0 12.011 31.233555 1.411598 5.179473
15 C 6.0000 0 12.011 33.434768 1.609296 6.554506
16 C 6.0000 0 12.011 33.506086 0.979759 9.105933
17 C 6.0000 0 12.011 31.392465 0.040021 10.286629
18 C 6.0000 0 12.011 31.394584 -0.464557 13.077166
19 C 6.0000 0 12.011 29.750948 -2.736392 13.725379
20 C 6.0000 0 12.011 27.199502 -2.551545 12.506013
21 C 6.0000 0 12.011 25.099626 -3.451305 13.670694
22 C 6.0000 0 12.011 22.700662 -3.454851 12.459582
23 C 6.0000 0 12.011 20.518555 -4.110936 13.749977
24 C 6.0000 0 12.011 18.169855 -4.100861 12.547082
25 C 6.0000 0 12.011 15.881107 -4.503246 13.873272
26 C 6.0000 0 12.011 13.617539 -4.429580 12.654215
27 C 6.0000 0 12.011 13.505931 -4.112099 10.001876
28 C 6.0000 0 12.011 15.716074 -3.793063 8.660553
29 C 6.0000 0 12.011 18.073746 -3.658363 9.896273
30 C 6.0000 0 12.011 20.276676 -2.955451 8.560934
31 C 6.0000 0 12.011 20.089387 -2.146883 5.940692
32 C 6.0000 0 12.011 17.830227 -2.397015 4.616869
33 C 6.0000 0 12.011 15.675754 -3.787379 5.824603
34 C 6.0000 0 12.011 22.235754 -0.953288 4.834193
35 C 6.0000 0 12.011 22.060402 0.081290 2.387334
36 C 6.0000 0 12.011 24.572337 -0.808469 6.149716
37 C 6.0000 0 12.011 26.706481 0.233499 4.967118
38 C 6.0000 0 12.011 29.045236 0.435037 6.324458
39 C 6.0000 0 12.011 29.165898 -0.345677 8.878685
40 C 6.0000 0 12.011 27.011534 -1.509390 10.020948
41 C 6.0000 0 12.011 24.750094 -1.705157 8.684711
42 C 6.0000 0 12.011 22.559198 -2.733944 9.865760
43 H 1.0000 0 1.008 9.495965 -4.986571 9.723394
44 H 1.0000 0 1.008 9.230252 -3.982436 5.157844
45 H 1.0000 0 1.008 13.329569 -0.629074 5.434655
46 H 1.0000 0 1.008 11.260363 -2.442213 1.317927
47 H 1.0000 0 1.008 13.722450 -4.694270 1.418625
48 H 1.0000 0 1.008 14.323399 0.983627 0.905541
49 H 1.0000 0 1.008 15.394561 -1.536807 -1.003631
50 H 1.0000 0 1.008 17.938606 0.724992 -2.510847
51 H 1.0000 0 1.008 20.963356 -0.639605 -2.810359
52 H 1.0000 0 1.008 20.795746 4.240418 -3.414258
53 H 1.0000 0 1.008 20.150926 4.356882 -0.140819
54 H 1.0000 0 1.008 24.708199 1.827735 -2.634262
55 H 1.0000 0 1.008 24.775392 4.678592 -0.931958
56 H 1.0000 0 1.008 28.230284 4.435552 0.914658
57 H 1.0000 0 1.008 28.856955 1.631367 -0.727553
58 H 1.0000 0 1.008 32.512100 0.959620 1.431701
59 H 1.0000 0 1.008 32.198824 4.107075 2.403000
60 H 1.0000 0 1.008 35.119128 2.327886 5.648236
61 H 1.0000 0 1.008 35.234651 1.239130 10.162227
62 H 1.0000 0 1.008 30.667205 1.210504 14.053941
63 H 1.0000 0 1.008 33.327800 -0.774471 13.730562
64 H 1.0000 0 1.008 30.674312 -4.455880 13.030183
65 H 1.0000 0 1.008 29.544829 -2.921550 15.769844
66 H 1.0000 0 1.008 25.214630 -4.213645 15.563297
67 H 1.0000 0 1.008 20.629799 -4.607816 15.728711
68 H 1.0000 0 1.008 15.977064 -4.873215 15.879345
69 H 1.0000 0 1.008 11.867748 -4.652354 13.682705
70 H 1.0000 0 1.008 15.841660 -5.786429 5.249656
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:53.012
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.58593571947786
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4851186 -0.108485E+03 0.129E-01 1.52 0.0 T
2 -108.4851352 -0.166660E-04 0.779E-02 1.52 1.0 T
3 -108.4850533 0.818777E-04 0.283E-02 1.53 1.0 T
4 -108.4851441 -0.908052E-04 0.583E-03 1.52 2.0 T
5 -108.4851468 -0.269133E-05 0.178E-03 1.52 6.7 T
6 -108.4851469 -0.104122E-06 0.891E-04 1.52 13.3 T
7 -108.4851469 -0.267978E-08 0.479E-04 1.52 24.8 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6495121 -17.6741
... ... ... ...
94 2.0000 -0.3847157 -10.4686
95 2.0000 -0.3818674 -10.3911
96 2.0000 -0.3797508 -10.3335
97 2.0000 -0.3704520 -10.0805
98 2.0000 -0.3654292 -9.9438
99 2.0000 -0.3619371 -9.8488
100 2.0000 -0.3351729 -9.1205 (HOMO)
101 -0.2791458 -7.5959 (LUMO)
102 -0.2454152 -6.6781
103 -0.2399116 -6.5283
104 -0.2297277 -6.2512
105 -0.2192088 -5.9650
... ... ...
200 0.7594266 20.6650
-------------------------------------------------------------
HL-Gap 0.0560272 Eh 1.5246 eV
Fermi-level -0.3071593 Eh -8.3582 eV
SCC (total) 0 d, 0 h, 0 min, 0.158 sec
SCC setup ... 0 min, 0.001 sec ( 0.415%)
Dispersion ... 0 min, 0.002 sec ( 1.223%)
classical contributions ... 0 min, 0.000 sec ( 0.224%)
integral evaluation ... 0 min, 0.020 sec ( 12.944%)
iterations ... 0 min, 0.056 sec ( 35.673%)
molecular gradient ... 0 min, 0.077 sec ( 48.945%)
printout ... 0 min, 0.001 sec ( 0.557%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.559915898034 Eh ::
:: gradient norm 0.069763108685 Eh/a0 ::
:: HOMO-LUMO gap 1.524577526589 eV ::
::.................................................::
:: SCC energy -108.485146943273 Eh ::
:: -> isotropic ES 0.005602551961 Eh ::
:: -> anisotropic ES 0.012113957602 Eh ::
:: -> anisotropic XC 0.047066349034 Eh ::
:: -> dispersion -0.113191403309 Eh ::
:: repulsion energy 1.925441864264 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.559915898034 Eh |
| GRADIENT NORM 0.069763108685 Eh/α |
| HOMO-LUMO GAP 1.524577526589 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:53.206
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.194 sec
* cpu-time: 0 d, 0 h, 0 min, 0.193 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.159 sec
* cpu-time: 0 d, 0 h, 0 min, 0.158 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.559915898030
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.559915898 Eh
Current gradient norm .... 0.069763109 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 .... 0.851112573
Lowest eigenvalues of augmented Hessian:
-0.016168533 0.006283297 0.012858081 0.014257394 0.015369841
Length of the computed step .... 0.616819963
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.016169
iter: 1 x= -0.029958 g= 21.064010 f(x)= 0.290467
iter: 2 x= -0.044536 g= 7.734366 f(x)= 0.112747
iter: 3 x= -0.054293 g= 3.610700 f(x)= 0.035231
iter: 4 x= -0.057010 g= 2.392420 f(x)= 0.006499
iter: 5 x= -0.057163 g= 2.155371 f(x)= 0.000330
iter: 6 x= -0.057163 g= 2.142998 f(x)= 0.000001
iter: 7 x= -0.057163 g= 2.142962 f(x)= 0.000000
iter: 8 x= -0.057163 g= 2.142962 f(x)= 0.000000
The output lambda is .... -0.057163 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0315596804 RMS(Int)= 0.2740699361
Iter 1: RMS(Cart)= 0.0007884155 RMS(Int)= 0.0002470251
Iter 2: RMS(Cart)= 0.0000239305 RMS(Int)= 0.0000111218
Iter 3: RMS(Cart)= 0.0000012328 RMS(Int)= 0.0000004196
Iter 4: RMS(Cart)= 0.0000000430 RMS(Int)= 0.0000000217
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0105288059 0.0000050000 NO
RMS gradient 0.0015093482 0.0001000000 NO
MAX gradient 0.0120285008 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0901814607 0.0040000000 NO
........................................................
Max(Bonds) 0.0171 Max(Angles) 2.25
Max(Dihed) 5.17 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) 1.3328 0.001113 -0.0014 1.3313
2. B(C 2,C 1) 1.4962 0.000503 -0.0003 1.4959
3. B(C 3,C 2) 1.5188 0.000536 0.0000 1.5188
4. B(C 4,C 3) 1.5255 0.002410 -0.0033 1.5222
5. B(C 5,C 4) 1.5287 0.003761 -0.0095 1.5192
6. B(C 6,C 5) 1.3671 -0.012029 0.0171 1.3842
7. B(C 7,C 6) 1.5089 0.002105 -0.0060 1.5029
8. B(C 8,C 7) 1.5234 0.000954 -0.0020 1.5214
9. B(C 9,C 8) 1.5203 0.000200 -0.0001 1.5203
10. B(C 10,C 9) 1.5081 0.001256 -0.0019 1.5062
11. B(C 11,C 10) 1.3750 -0.001548 0.0022 1.3772
12. B(C 12,C 11) 1.5033 -0.000292 0.0004 1.5038
13. B(C 13,C 12) 1.5298 -0.000209 0.0005 1.5303
14. B(C 14,C 13) 1.5001 0.000026 0.0001 1.5001
15. B(C 15,C 14) 1.3774 -0.000265 0.0002 1.3776
16. B(C 16,C 15) 1.3912 0.000117 -0.0001 1.3911
17. B(C 17,C 16) 1.3743 0.000032 -0.0002 1.3741
18. B(C 18,C 17) 1.5006 -0.000046 0.0001 1.5007
19. B(C 19,C 18) 1.5230 0.000052 0.0003 1.5232
20. B(C 20,C 19) 1.4996 0.000049 0.0001 1.4997
21. B(C 21,C 20) 1.3570 -0.000528 0.0007 1.3576
22. B(C 22,C 21) 1.4221 0.000839 -0.0013 1.4208
23. B(C 23,C 22) 1.3857 -0.000079 0.0002 1.3859
24. B(C 24,C 23) 1.3964 0.000270 -0.0002 1.3962
25. B(C 25,C 24) 1.4159 0.000710 -0.0013 1.4146
26. B(C 26,C 25) 1.3611 0.000048 -0.0000 1.3610
27. B(C 27,C 26) 1.4148 0.000784 -0.0012 1.4136
28. B(C 27,C 0) 1.4553 0.000627 -0.0015 1.4538
29. B(C 28,C 27) 1.3785 -0.002624 0.0036 1.3821
30. B(C 29,C 28) 1.4104 0.002893 -0.0047 1.4057
31. B(C 29,C 24) 1.4231 -0.000436 0.0006 1.4236
32. B(C 30,C 29) 1.4130 -0.001417 0.0022 1.4152
33. B(C 31,C 30) 1.4545 0.005794 -0.0113 1.4431
34. B(C 32,C 31) 1.3919 -0.003145 0.0040 1.3960
35. B(C 32,C 5) 1.4254 0.008356 -0.0151 1.4102
36. B(C 33,C 32) 1.4999 -0.003788 0.0060 1.5058
37. B(C 33,C 28) 1.5009 -0.000859 0.0018 1.5027
38. B(C 33,C 2) 1.5267 0.000465 -0.0005 1.5262
39. B(C 34,C 31) 1.4254 0.004325 -0.0093 1.4161
40. B(C 35,C 34) 1.4089 -0.001778 0.0031 1.4120
41. B(C 35,C 10) 1.4198 -0.002285 0.0042 1.4240
42. B(C 35,C 6) 1.4336 0.007434 -0.0121 1.4215
43. B(C 36,C 34) 1.4210 0.001284 -0.0024 1.4186
44. B(C 37,C 36) 1.4039 -0.000668 0.0004 1.4044
45. B(C 37,C 11) 1.4195 0.001204 -0.0019 1.4176
46. B(C 38,C 37) 1.4349 -0.000136 -0.0001 1.4348
47. B(C 38,C 14) 1.4054 0.000327 -0.0005 1.4049
48. B(C 39,C 38) 1.4148 -0.000244 0.0005 1.4153
49. B(C 39,C 17) 1.4089 0.000131 -0.0001 1.4088
50. B(C 40,C 39) 1.4298 0.000387 -0.0008 1.4290
51. B(C 40,C 20) 1.4295 0.001290 -0.0018 1.4277
52. B(C 41,C 40) 1.3939 -0.001332 0.0023 1.3962
53. B(C 41,C 36) 1.4260 0.000044 0.0001 1.4261
54. B(C 42,C 41) 1.4252 0.001544 -0.0026 1.4226
55. B(C 42,C 30) 1.3962 -0.001345 0.0020 1.3982
56. B(C 42,C 22) 1.4266 -0.000138 0.0001 1.4266
57. B(H 43,C 0) 1.0798 -0.000251 0.0006 1.0804
58. B(H 44,C 1) 1.0799 -0.000035 0.0001 1.0800
59. B(H 45,C 2) 1.1040 0.000115 -0.0004 1.1036
60. B(H 46,C 3) 1.0929 0.000314 -0.0007 1.0922
61. B(H 47,C 3) 1.0923 -0.000315 0.0007 1.0931
62. B(H 48,C 4) 1.0880 -0.001274 0.0032 1.0912
63. B(H 49,C 4) 1.0943 0.000259 -0.0002 1.0941
64. B(H 50,C 7) 1.0878 0.000226 -0.0002 1.0876
65. B(H 51,C 7) 1.0919 -0.000910 0.0022 1.0940
66. B(H 52,C 8) 1.0921 0.000280 -0.0006 1.0915
67. B(H 53,C 8) 1.0920 -0.000243 0.0007 1.0927
68. B(H 54,C 9) 1.0978 0.000302 -0.0008 1.0969
69. B(H 55,C 9) 1.0918 -0.000179 0.0005 1.0924
70. B(H 56,C 12) 1.0949 -0.000058 0.0002 1.0951
71. B(H 57,C 12) 1.0943 0.000100 -0.0002 1.0941
72. B(H 58,C 13) 1.0950 -0.000058 0.0001 1.0951
73. B(H 59,C 13) 1.0938 0.000074 -0.0001 1.0936
74. B(H 60,C 15) 1.0812 0.000016 -0.0000 1.0812
75. B(H 61,C 16) 1.0807 -0.000042 0.0001 1.0808
76. B(H 62,C 18) 1.0959 -0.000050 0.0001 1.0960
77. B(H 63,C 18) 1.0922 0.000027 -0.0002 1.0921
78. B(H 64,C 19) 1.0964 0.000013 -0.0001 1.0963
79. B(H 65,C 19) 1.0918 -0.000047 0.0000 1.0918
80. B(H 66,C 21) 1.0814 -0.000048 0.0001 1.0816
81. B(H 67,C 23) 1.0812 -0.000001 0.0000 1.0812
82. B(H 68,C 25) 1.0807 -0.000079 0.0002 1.0809
83. B(H 69,C 26) 1.0805 -0.000143 0.0004 1.0809
84. B(H 70,C 33) 1.1042 -0.000321 0.0008 1.1051
85. A(C 1,C 0,C 27) 120.49 -0.001401 0.41 120.90
86. A(C 27,C 0,H 43) 117.58 0.000626 -0.19 117.39
87. A(C 1,C 0,H 43) 121.92 0.000786 -0.23 121.68
88. A(C 0,C 1,C 2) 119.72 -0.000020 0.22 119.94
89. A(C 0,C 1,H 44) 122.10 -0.000143 -0.05 122.05
90. A(C 2,C 1,H 44) 118.14 0.000151 -0.16 117.98
91. A(C 33,C 2,H 45) 104.21 -0.000482 0.65 104.87
92. A(C 3,C 2,C 33) 107.95 0.000349 -0.30 107.65
93. A(C 1,C 2,H 45) 107.76 0.000258 -0.06 107.71
94. A(C 1,C 2,C 33) 112.06 -0.000031 -0.26 111.80
95. A(C 1,C 2,C 3) 115.91 0.000762 -0.32 115.59
96. A(C 3,C 2,H 45) 108.25 -0.001039 0.44 108.69
97. A(C 2,C 3,C 4) 109.34 0.001664 -0.27 109.07
98. A(C 4,C 3,H 46) 111.46 -0.000543 -0.08 111.38
99. A(C 2,C 3,H 47) 110.21 0.000667 -0.54 109.67
100. A(C 4,C 3,H 47) 107.73 -0.000679 0.34 108.07
101. A(C 2,C 3,H 46) 110.19 -0.001402 0.57 110.76
102. A(H 46,C 3,H 47) 107.88 0.000303 -0.05 107.83
103. A(C 3,C 4,H 48) 111.87 0.000788 -0.84 111.02
104. A(C 3,C 4,H 49) 105.57 -0.002009 1.17 106.75
105. A(C 5,C 4,H 48) 111.56 0.002761 -1.63 109.93
106. A(C 3,C 4,C 5) 112.48 -0.000652 0.68 113.16
107. A(H 48,C 4,H 49) 108.10 0.000562 -0.22 107.88
108. A(C 5,C 4,H 49) 106.84 -0.001827 1.15 107.99
109. A(C 4,C 5,C 6) 119.17 -0.000039 -0.00 119.17
110. A(C 4,C 5,C 32) 119.38 -0.006172 1.30 120.68
111. A(C 6,C 5,C 32) 120.13 0.005606 -0.81 119.32
112. A(C 7,C 6,C 35) 114.09 -0.003545 1.02 115.11
113. A(C 5,C 6,C 35) 119.84 -0.000100 0.40 120.24
114. A(C 5,C 6,C 7) 125.02 0.003112 -0.96 124.06
115. A(C 6,C 7,H 51) 109.49 0.001702 -0.86 108.63
116. A(C 8,C 7,H 50) 110.48 -0.000925 0.47 110.95
117. A(C 6,C 7,H 50) 112.70 -0.000430 0.10 112.80
118. A(C 6,C 7,C 8) 107.21 -0.000513 0.53 107.73
119. A(H 50,C 7,H 51) 107.97 -0.000182 0.09 108.06
120. A(C 8,C 7,H 51) 108.93 0.000408 -0.34 108.59
121. A(C 7,C 8,C 9) 107.21 0.000669 -0.00 107.20
122. A(C 9,C 8,H 52) 110.38 -0.000974 0.35 110.73
123. A(C 7,C 8,H 52) 112.46 0.000157 -0.26 112.20
124. A(C 9,C 8,H 53) 110.22 0.000811 -0.46 109.76
125. A(H 52,C 8,H 53) 107.97 -0.000126 0.12 108.09
126. A(C 7,C 8,H 53) 108.59 -0.000506 0.23 108.82
127. A(C 8,C 9,H 55) 110.01 -0.000049 -0.14 109.86
128. A(C 10,C 9,H 55) 111.24 0.000750 -0.60 110.64
129. A(C 8,C 9,C 10) 110.97 0.000516 0.05 111.02
130. A(C 10,C 9,H 54) 108.52 -0.000676 0.38 108.91
131. A(C 8,C 9,H 54) 109.21 -0.000449 0.20 109.41
132. A(H 54,C 9,H 55) 106.76 -0.000151 0.14 106.91
133. A(C 11,C 10,C 35) 120.56 0.000533 0.00 120.56
134. A(C 9,C 10,C 35) 118.77 -0.001412 0.42 119.19
135. A(C 9,C 10,C 11) 120.66 0.000872 -0.42 120.24
136. A(C 10,C 11,C 37) 119.72 -0.001398 0.38 120.10
137. A(C 12,C 11,C 37) 121.73 0.001222 -0.29 121.44
138. A(C 10,C 11,C 12) 117.89 -0.000100 0.13 118.03
139. A(H 56,C 12,H 57) 106.25 -0.000017 0.00 106.25
140. A(C 13,C 12,H 57) 108.96 0.000200 -0.08 108.88
141. A(C 11,C 12,C 13) 117.06 -0.000079 -0.03 117.04
142. A(C 11,C 12,H 57) 107.73 0.000170 -0.11 107.63
143. A(C 13,C 12,H 56) 108.79 0.000100 0.01 108.80
144. A(C 11,C 12,H 56) 107.52 -0.000374 0.21 107.73
145. A(C 12,C 13,C 14) 115.73 -0.000506 0.11 115.84
146. A(H 58,C 13,H 59) 106.25 -0.000147 0.04 106.29
147. A(C 12,C 13,H 59) 108.85 0.000153 -0.01 108.84
148. A(C 14,C 13,H 59) 107.88 0.000164 -0.05 107.83
149. A(C 14,C 13,H 58) 107.70 0.000069 0.02 107.72
150. A(C 12,C 13,H 58) 109.99 0.000287 -0.11 109.89
151. A(C 13,C 14,C 15) 117.86 -0.000726 0.20 118.06
152. A(C 15,C 14,C 38) 119.80 0.000112 -0.03 119.77
153. A(C 13,C 14,C 38) 122.34 0.000615 -0.17 122.17
154. A(C 14,C 15,C 16) 121.16 0.000015 0.00 121.16
155. A(C 16,C 15,H 60) 119.49 0.000088 -0.03 119.46
156. A(C 14,C 15,H 60) 119.31 -0.000106 0.03 119.34
157. A(C 15,C 16,H 61) 119.64 0.000032 -0.02 119.62
158. A(C 17,C 16,H 61) 119.98 0.000087 -0.02 119.96
159. A(C 15,C 16,C 17) 120.38 -0.000118 0.03 120.42
160. A(C 18,C 17,C 39) 119.68 0.000285 -0.11 119.58
161. A(C 16,C 17,C 39) 119.51 0.000079 -0.02 119.49
162. A(C 16,C 17,C 18) 120.74 -0.000361 0.13 120.87
163. A(C 19,C 18,H 62) 109.37 0.000214 -0.15 109.22
164. A(C 19,C 18,H 63) 110.19 0.000001 0.06 110.25
165. A(H 62,C 18,H 63) 107.52 -0.000098 0.04 107.57
166. A(C 17,C 18,H 63) 109.81 0.000001 0.06 109.87
167. A(C 17,C 18,H 62) 108.66 0.000222 -0.13 108.53
168. A(C 17,C 18,C 19) 111.20 -0.000326 0.11 111.31
169. A(C 20,C 19,H 65) 110.02 -0.000048 0.01 110.03
170. A(C 20,C 19,H 64) 108.12 -0.000148 0.05 108.17
171. A(C 18,C 19,C 20) 111.46 0.000215 -0.07 111.38
172. A(C 18,C 19,H 64) 108.97 -0.000055 0.02 108.99
173. A(H 64,C 19,H 65) 107.61 0.000014 0.03 107.64
174. A(C 18,C 19,H 65) 110.55 0.000011 -0.03 110.52
175. A(C 19,C 20,C 21) 121.26 -0.000099 0.08 121.34
176. A(C 21,C 20,C 40) 119.75 -0.000474 0.13 119.88
177. A(C 19,C 20,C 40) 118.92 0.000571 -0.21 118.72
178. A(C 20,C 21,C 22) 121.79 -0.000075 0.03 121.82
179. A(C 22,C 21,H 66) 117.85 -0.000056 0.01 117.86
180. A(C 20,C 21,H 66) 120.36 0.000132 -0.04 120.32
181. A(C 21,C 22,C 23) 121.48 -0.000574 0.18 121.66
182. A(C 23,C 22,C 42) 119.83 -0.000042 -0.01 119.82
183. A(C 21,C 22,C 42) 118.69 0.000614 -0.17 118.52
184. A(C 22,C 23,C 24) 121.07 -0.000081 0.04 121.11
185. A(C 24,C 23,H 67) 119.40 0.000085 -0.03 119.37
186. A(C 22,C 23,H 67) 119.52 -0.000010 -0.00 119.52
187. A(C 23,C 24,C 29) 118.80 -0.000660 0.14 118.94
188. A(C 23,C 24,C 25) 122.33 0.000439 -0.04 122.30
189. A(C 25,C 24,C 29) 118.87 0.000220 -0.10 118.76
190. A(C 24,C 25,C 26) 120.90 0.000112 -0.02 120.88
191. A(C 26,C 25,H 68) 120.81 0.000069 -0.03 120.78
192. A(C 24,C 25,H 68) 118.29 -0.000181 0.05 118.34
193. A(C 25,C 26,C 27) 120.69 -0.000331 0.11 120.80
194. A(C 27,C 26,H 69) 118.48 -0.000185 0.04 118.52
195. A(C 25,C 26,H 69) 120.82 0.000518 -0.15 120.67
196. A(C 26,C 27,C 28) 119.34 0.000369 -0.06 119.27
197. A(C 0,C 27,C 28) 119.94 0.000421 -0.14 119.79
198. A(C 0,C 27,C 26) 120.55 -0.000780 0.21 120.76
199. A(C 29,C 28,C 33) 118.43 -0.001924 0.46 118.89
200. A(C 27,C 28,C 33) 120.20 0.001496 -0.39 119.81
201. A(C 27,C 28,C 29) 121.20 0.000499 -0.12 121.08
202. A(C 28,C 29,C 30) 120.75 0.000384 -0.11 120.63
203. A(C 24,C 29,C 30) 120.45 0.000531 -0.13 120.31
204. A(C 24,C 29,C 28) 118.71 -0.000953 0.28 118.99
205. A(C 31,C 30,C 42) 120.38 0.000451 -0.11 120.27
206. A(C 29,C 30,C 42) 119.24 0.000332 0.01 119.25
207. A(C 29,C 30,C 31) 119.87 -0.000836 0.17 120.03
208. A(C 32,C 31,C 34) 121.32 0.002951 -0.75 120.57
209. A(C 30,C 31,C 34) 117.88 -0.002048 0.54 118.42
210. A(C 30,C 31,C 32) 120.69 -0.000919 0.23 120.91
211. A(C 31,C 32,C 33) 119.02 0.001061 -0.13 118.89
212. A(C 5,C 32,C 33) 123.67 0.006527 -1.82 121.85
213. A(C 5,C 32,C 31) 116.90 -0.007873 2.25 119.15
214. A(C 28,C 33,C 32) 114.60 0.001991 -0.44 114.15
215. A(C 2,C 33,C 32) 108.73 -0.002161 0.93 109.66
216. A(C 2,C 33,C 28) 109.55 -0.001426 0.76 110.31
217. A(C 32,C 33,H 70) 106.98 -0.000666 0.07 107.05
218. A(C 28,C 33,H 70) 105.81 0.000346 -0.32 105.49
219. A(C 2,C 33,H 70) 111.14 0.002146 -1.11 110.03
220. A(C 35,C 34,C 36) 119.12 -0.001311 0.41 119.53
221. A(C 31,C 34,C 36) 121.06 -0.000266 -0.00 121.06
222. A(C 31,C 34,C 35) 119.82 0.001579 -0.41 119.41
223. A(C 10,C 35,C 34) 119.58 0.001735 -0.53 119.05
224. A(C 6,C 35,C 34) 117.45 -0.004322 1.21 118.65
225. A(C 6,C 35,C 10) 122.88 0.002545 -0.64 122.25
226. A(C 37,C 36,C 41) 119.80 -0.000803 0.20 120.00
227. A(C 34,C 36,C 41) 120.02 0.001176 -0.25 119.77
228. A(C 34,C 36,C 37) 120.18 -0.000378 0.05 120.23
229. A(C 36,C 37,C 38) 119.99 0.000986 -0.22 119.77
230. A(C 11,C 37,C 38) 120.18 -0.001625 0.38 120.56
231. A(C 11,C 37,C 36) 119.77 0.000660 -0.18 119.59
232. A(C 37,C 38,C 39) 119.70 -0.000379 0.09 119.79
233. A(C 14,C 38,C 39) 118.82 -0.000114 0.04 118.86
234. A(C 14,C 38,C 37) 121.48 0.000495 -0.13 121.35
235. A(C 38,C 39,C 40) 119.58 -0.000632 0.14 119.72
236. A(C 17,C 39,C 40) 120.37 0.000610 -0.13 120.25
237. A(C 17,C 39,C 38) 120.04 0.000023 -0.02 120.03
238. A(C 39,C 40,C 41) 120.14 0.000690 -0.18 119.96
239. A(C 20,C 40,C 41) 119.85 0.000559 -0.13 119.72
240. A(C 20,C 40,C 39) 119.97 -0.001253 0.32 120.29
241. A(C 40,C 41,C 42) 120.29 0.000160 -0.06 120.23
242. A(C 36,C 41,C 42) 119.08 -0.000303 0.09 119.17
243. A(C 36,C 41,C 40) 120.61 0.000135 -0.03 120.58
244. A(C 30,C 42,C 41) 121.26 0.000951 -0.25 121.01
245. A(C 22,C 42,C 41) 118.78 -0.000813 0.24 119.01
246. A(C 22,C 42,C 30) 119.92 -0.000148 0.02 119.94
247. D(C 2,C 1,C 0,C 27) -6.06 -0.000254 0.23 -5.82
248. D(H 44,C 1,C 0,C 27) 176.19 0.000112 0.07 176.26
249. D(H 44,C 1,C 0,H 43) -2.21 -0.000381 0.29 -1.93
250. D(C 2,C 1,C 0,H 43) 175.54 -0.000747 0.45 175.99
251. D(C 3,C 2,C 1,H 44) -20.55 0.001873 -1.64 -22.19
252. D(C 33,C 2,C 1,C 0) 37.10 0.001145 -0.87 36.23
253. D(C 33,C 2,C 1,H 44) -145.06 0.000787 -0.71 -145.77
254. D(H 45,C 2,C 1,H 44) 100.86 0.001232 -1.32 99.54
255. D(H 45,C 2,C 1,C 0) -76.98 0.001590 -1.48 -78.46
256. D(C 3,C 2,C 1,C 0) 161.61 0.002231 -1.80 159.81
257. D(H 46,C 3,C 2,C 33) 166.07 -0.001623 1.18 167.25
258. D(C 4,C 3,C 2,C 33) -71.10 -0.002116 1.28 -69.82
259. D(C 4,C 3,C 2,C 1) 162.30 -0.002951 2.15 164.45
260. D(H 47,C 3,C 2,C 33) 47.14 -0.001538 1.21 48.34
261. D(H 46,C 3,C 2,C 1) 39.47 -0.002459 2.05 41.52
262. D(H 47,C 3,C 2,H 45) 159.38 -0.002430 2.03 161.41
263. D(C 4,C 3,C 2,H 45) 41.15 -0.003008 2.10 43.25
264. D(H 47,C 3,C 2,C 1) -79.47 -0.002374 2.08 -77.39
265. D(H 46,C 3,C 2,H 45) -81.68 -0.002515 2.00 -79.68
266. D(H 48,C 4,C 3,C 2) -79.99 -0.001312 0.96 -79.03
267. D(C 5,C 4,C 3,C 2) 46.50 0.002527 -1.40 45.10
268. D(H 48,C 4,C 3,H 47) 160.24 -0.002663 1.56 161.80
269. D(H 49,C 4,C 3,C 2) 162.67 -0.001198 0.93 163.60
270. D(H 49,C 4,C 3,H 46) -75.26 -0.002188 1.42 -73.85
271. D(H 49,C 4,C 3,H 47) 42.90 -0.002548 1.53 44.43
272. D(C 5,C 4,C 3,H 46) 168.57 0.001537 -0.92 167.66
273. D(C 5,C 4,C 3,H 47) -73.26 0.001177 -0.81 -74.07
274. D(H 48,C 4,C 3,H 46) 42.08 -0.002302 1.44 43.53
275. D(C 6,C 5,C 4,H 48) -78.97 -0.000767 0.90 -78.07
276. D(C 6,C 5,C 4,H 49) 38.98 0.000327 0.45 39.43
277. D(C 6,C 5,C 4,C 3) 154.37 -0.003542 2.84 157.21
278. D(C 32,C 5,C 4,H 48) 114.17 0.001432 -1.26 112.91
279. D(C 32,C 5,C 4,H 49) -127.89 0.002526 -1.70 -129.59
280. D(C 32,C 5,C 4,C 3) -12.49 -0.001343 0.68 -11.80
281. D(C 35,C 6,C 5,C 4) 167.44 -0.003672 2.69 170.12
282. D(C 35,C 6,C 5,C 32) -25.80 -0.007471 5.17 -20.63
283. D(C 7,C 6,C 5,C 4) -0.13 -0.000104 0.08 -0.05
284. D(C 7,C 6,C 5,C 32) 166.63 -0.003903 2.56 169.20
285. D(H 51,C 7,C 6,C 35) 73.44 0.000081 0.23 73.66
286. D(H 50,C 7,C 6,C 5) 1.82 -0.002319 2.22 4.04
287. D(C 8,C 7,C 6,C 35) -44.60 -0.001032 0.80 -43.80
288. D(C 8,C 7,C 6,C 5) 123.60 -0.004095 3.21 126.81
289. D(H 51,C 7,C 6,C 5) -118.37 -0.002982 2.64 -115.73
290. D(H 50,C 7,C 6,C 35) -166.37 0.000744 -0.20 -166.57
291. D(H 53,C 8,C 7,H 51) -166.52 -0.000877 0.07 -166.45
292. D(H 53,C 8,C 7,H 50) 75.03 -0.000356 -0.11 74.92
293. D(H 52,C 8,C 7,H 51) 74.06 -0.000481 -0.08 73.98
294. D(H 52,C 8,C 7,C 6) -167.55 0.001471 -0.99 -168.54
295. D(H 52,C 8,C 7,H 50) -44.39 0.000040 -0.25 -44.65
296. D(C 9,C 8,C 7,H 51) -47.44 0.000184 -0.35 -47.80
297. D(H 53,C 8,C 7,C 6) -48.13 0.001075 -0.84 -48.97
298. D(C 9,C 8,C 7,H 50) -165.89 0.000705 -0.53 -166.42
299. D(C 9,C 8,C 7,C 6) 70.95 0.002136 -1.27 69.69
300. D(H 55,C 9,C 8,H 53) -59.44 -0.001442 1.03 -58.41
301. D(H 55,C 9,C 8,C 7) -177.46 -0.001668 1.01 -176.45
302. D(H 55,C 9,C 8,H 52) 59.74 -0.001699 1.11 60.85
303. D(H 54,C 9,C 8,H 52) -57.13 -0.001226 0.91 -56.22
304. D(H 54,C 9,C 8,H 53) -176.31 -0.000969 0.82 -175.48
305. D(C 10,C 9,C 8,H 53) 64.09 -0.000164 0.19 64.29
306. D(H 54,C 9,C 8,C 7) 65.67 -0.001195 0.80 66.47
307. D(C 10,C 9,C 8,H 52) -176.73 -0.000421 0.28 -176.45
308. D(C 10,C 9,C 8,C 7) -53.93 -0.000391 0.17 -53.76
309. D(C 11,C 10,C 9,C 8) -166.72 -0.001204 0.89 -165.83
310. D(C 11,C 10,C 9,H 54) 73.28 -0.000534 0.37 73.64
311. D(C 35,C 10,C 9,H 55) 134.99 -0.000814 0.50 135.50
312. D(C 35,C 10,C 9,C 8) 12.17 -0.001647 1.09 13.26
313. D(C 11,C 10,C 9,H 55) -43.89 -0.000370 0.30 -43.59
314. D(C 35,C 10,C 9,H 54) -107.84 -0.000977 0.57 -107.27
315. D(C 37,C 11,C 10,C 35) -12.51 -0.001276 1.10 -11.41
316. D(C 37,C 11,C 10,C 9) 166.36 -0.001749 1.32 167.67
317. D(C 12,C 11,C 10,C 35) 176.67 0.000499 -0.37 176.30
318. D(C 12,C 11,C 10,C 9) -4.47 0.000026 -0.16 -4.62
319. D(H 57,C 12,C 11,C 37) 132.68 0.000515 -0.27 132.42
320. D(H 57,C 12,C 11,C 10) -56.69 -0.001555 1.32 -55.37
321. D(H 56,C 12,C 11,C 37) -113.17 0.000394 -0.21 -113.38
322. D(H 56,C 12,C 11,C 10) 57.46 -0.001676 1.38 58.84
323. D(C 13,C 12,C 11,C 37) 9.56 0.000167 -0.05 9.51
324. D(C 13,C 12,C 11,C 10) -179.82 -0.001903 1.55 -178.27
325. D(H 59,C 13,C 12,H 56) -13.77 0.000164 -0.27 -14.04
326. D(H 58,C 13,C 12,H 57) -14.37 0.000234 -0.29 -14.66
327. D(H 58,C 13,C 12,H 56) -129.81 0.000093 -0.25 -130.05
328. D(H 58,C 13,C 12,C 11) 108.13 0.000568 -0.52 107.61
329. D(H 59,C 13,C 12,C 11) -135.84 0.000639 -0.54 -136.38
330. D(C 14,C 13,C 12,H 57) -136.68 0.000286 -0.31 -136.99
331. D(C 14,C 13,C 12,H 56) 107.88 0.000144 -0.27 107.61
332. D(H 59,C 13,C 12,H 57) 101.67 0.000305 -0.31 101.36
333. D(C 14,C 13,C 12,C 11) -14.19 0.000620 -0.54 -14.73
334. D(C 38,C 14,C 13,H 58) -112.97 -0.000923 0.81 -112.16
335. D(C 38,C 14,C 13,H 59) 132.72 -0.000868 0.79 133.50
336. D(C 15,C 14,C 13,H 58) 66.83 -0.000708 0.64 67.47
337. D(C 15,C 14,C 13,H 59) -47.48 -0.000653 0.61 -46.87
338. D(C 38,C 14,C 13,C 12) 10.55 -0.000848 0.76 11.31
339. D(C 15,C 14,C 13,C 12) -169.65 -0.000633 0.59 -169.06
340. D(H 60,C 15,C 14,C 38) 178.79 0.000025 -0.01 178.78
341. D(H 60,C 15,C 14,C 13) -1.02 -0.000185 0.16 -0.86
342. D(C 16,C 15,C 14,C 38) -3.35 -0.000065 0.06 -3.29
343. D(C 16,C 15,C 14,C 13) 176.85 -0.000275 0.22 177.07
344. D(H 61,C 16,C 15,C 14) -177.01 -0.000070 0.07 -176.94
345. D(C 17,C 16,C 15,H 60) -179.36 -0.000039 0.02 -179.34
346. D(C 17,C 16,C 15,C 14) 2.78 0.000055 -0.05 2.73
347. D(H 61,C 16,C 15,H 60) 0.85 -0.000164 0.14 0.99
348. D(C 39,C 17,C 16,H 61) -178.54 0.000107 -0.11 -178.65
349. D(C 39,C 17,C 16,C 15) 1.67 -0.000018 0.02 1.68
350. D(C 18,C 17,C 16,H 61) 4.32 0.000040 -0.01 4.32
351. D(C 18,C 17,C 16,C 15) -175.47 -0.000086 0.12 -175.35
352. D(H 63,C 18,C 17,C 39) 158.62 -0.000160 0.15 158.77
353. D(H 62,C 18,C 17,C 39) -84.03 -0.000149 0.16 -83.87
354. D(H 62,C 18,C 17,C 16) 93.10 -0.000087 0.06 93.16
355. D(H 63,C 18,C 17,C 16) -24.25 -0.000098 0.05 -24.20
356. D(C 19,C 18,C 17,C 39) 36.40 0.000057 -0.04 36.36
357. D(C 19,C 18,C 17,C 16) -146.47 0.000119 -0.14 -146.61
358. D(H 65,C 19,C 18,H 63) 66.19 0.000339 -0.29 65.91
359. D(H 65,C 19,C 18,C 17) -171.81 0.000120 -0.10 -171.90
360. D(H 64,C 19,C 18,H 63) -51.88 0.000349 -0.31 -52.19
361. D(H 64,C 19,C 18,H 62) -169.87 0.000339 -0.31 -170.18
362. D(H 64,C 19,C 18,C 17) 70.13 0.000130 -0.13 70.00
363. D(C 20,C 19,C 18,H 63) -171.11 0.000435 -0.34 -171.46
364. D(H 65,C 19,C 18,H 62) -51.80 0.000330 -0.29 -52.08
365. D(C 20,C 19,C 18,H 62) 70.90 0.000426 -0.35 70.55
366. D(C 20,C 19,C 18,C 17) -49.11 0.000216 -0.16 -49.27
367. D(C 40,C 20,C 19,H 65) 160.19 0.000084 0.04 160.23
368. D(C 40,C 20,C 19,H 64) -82.55 -0.000010 0.11 -82.44
369. D(C 40,C 20,C 19,C 18) 37.19 -0.000044 0.12 37.31
370. D(C 21,C 20,C 19,H 65) -22.69 0.000014 0.09 -22.60
371. D(C 21,C 20,C 19,H 64) 94.57 -0.000081 0.16 94.73
372. D(C 21,C 20,C 19,C 18) -145.69 -0.000114 0.17 -145.52
373. D(C 22,C 21,C 20,C 19) -175.33 -0.000315 0.22 -175.11
374. D(H 66,C 21,C 20,C 40) -178.92 -0.000239 0.19 -178.74
375. D(H 66,C 21,C 20,C 19) 3.98 -0.000198 0.15 4.13
376. D(C 22,C 21,C 20,C 40) 1.76 -0.000356 0.26 2.02
377. D(C 42,C 22,C 21,H 66) -172.79 0.000313 -0.27 -173.06
378. D(C 42,C 22,C 21,C 20) 6.54 0.000429 -0.34 6.20
379. D(C 23,C 22,C 21,H 66) 7.96 0.000525 -0.47 7.49
380. D(C 23,C 22,C 21,C 20) -172.71 0.000641 -0.55 -173.25
381. D(H 67,C 23,C 22,C 42) -178.38 -0.000112 0.09 -178.29
382. D(H 67,C 23,C 22,C 21) 0.85 -0.000321 0.30 1.15
383. D(C 24,C 23,C 22,C 42) 0.55 -0.000510 0.39 0.94
384. D(C 24,C 23,C 22,C 21) 179.79 -0.000719 0.60 180.38
385. D(C 29,C 24,C 23,H 67) -174.62 0.000236 -0.25 -174.87
386. D(C 29,C 24,C 23,C 22) 6.45 0.000635 -0.55 5.90
387. D(C 25,C 24,C 23,H 67) 5.69 0.000676 -0.62 5.07
388. D(C 25,C 24,C 23,C 22) -173.25 0.001075 -0.92 -174.17
389. D(H 68,C 25,C 24,C 29) 178.84 -0.000343 0.29 179.13
390. D(H 68,C 25,C 24,C 23) -1.46 -0.000786 0.66 -0.80
391. D(C 26,C 25,C 24,C 29) -1.07 -0.000621 0.48 -0.60
392. D(C 26,C 25,C 24,C 23) 178.62 -0.001064 0.85 179.47
393. D(H 69,C 26,C 25,H 68) 2.89 0.000532 -0.41 2.49
394. D(H 69,C 26,C 25,C 24) -177.19 0.000817 -0.60 -177.79
395. D(C 27,C 26,C 25,H 68) -175.78 0.000431 -0.38 -176.16
396. D(C 27,C 26,C 25,C 24) 4.14 0.000715 -0.58 3.56
397. D(C 28,C 27,C 26,H 69) 179.19 -0.000091 0.05 179.24
398. D(C 28,C 27,C 26,C 25) -2.11 0.000018 0.03 -2.09
399. D(C 0,C 27,C 26,H 69) -5.58 0.000070 0.04 -5.54
400. D(C 0,C 27,C 26,C 25) 173.12 0.000179 0.01 173.13
401. D(C 28,C 27,C 0,H 43) 166.19 0.000073 -0.01 166.18
402. D(C 28,C 27,C 0,C 1) -12.28 -0.000403 0.19 -12.08
403. D(C 26,C 27,C 0,H 43) -9.01 -0.000086 -0.01 -9.02
404. D(C 26,C 27,C 0,C 1) 172.51 -0.000562 0.20 172.72
405. D(C 33,C 28,C 27,C 26) 172.12 0.000081 -0.09 172.03
406. D(C 33,C 28,C 27,C 0) -3.14 -0.000021 -0.09 -3.24
407. D(C 29,C 28,C 27,C 26) -3.02 -0.000811 0.63 -2.39
408. D(C 29,C 28,C 27,C 0) -178.29 -0.000913 0.62 -177.66
409. D(C 30,C 29,C 28,C 33) 14.36 0.000479 -0.48 13.87
410. D(C 30,C 29,C 28,C 27) -170.42 0.001516 -1.22 -171.64
411. D(C 24,C 29,C 28,C 33) -169.25 -0.000200 0.04 -169.22
412. D(C 24,C 29,C 28,C 27) 5.98 0.000837 -0.70 5.27
413. D(C 30,C 29,C 24,C 25) 172.50 -0.000764 0.66 173.16
414. D(C 30,C 29,C 24,C 23) -7.20 -0.000341 0.30 -6.90
415. D(C 28,C 29,C 24,C 25) -3.90 -0.000082 0.14 -3.76
416. D(C 28,C 29,C 24,C 23) 176.39 0.000341 -0.22 176.18
417. D(C 42,C 30,C 29,C 28) 177.22 -0.000901 0.67 177.89
418. D(C 42,C 30,C 29,C 24) 0.89 -0.000157 0.12 1.02
419. D(C 31,C 30,C 29,C 28) 5.42 -0.000515 0.21 5.63
420. D(C 31,C 30,C 29,C 24) -170.90 0.000229 -0.34 -171.24
421. D(C 34,C 31,C 30,C 42) -4.81 -0.000208 0.09 -4.72
422. D(C 34,C 31,C 30,C 29) 166.90 -0.000609 0.57 167.46
423. D(C 32,C 31,C 30,C 42) 179.04 -0.000050 -0.19 178.85
424. D(C 32,C 31,C 30,C 29) -9.26 -0.000451 0.29 -8.97
425. D(C 33,C 32,C 31,C 34) 176.88 0.001048 -0.71 176.17
426. D(C 33,C 32,C 31,C 30) -7.10 0.000685 -0.36 -7.46
427. D(C 5,C 32,C 31,C 34) -10.22 -0.000928 1.32 -8.90
428. D(C 5,C 32,C 31,C 30) 165.80 -0.001291 1.67 167.47
429. D(C 33,C 32,C 5,C 6) -165.38 0.003011 -1.77 -167.15
430. D(C 33,C 32,C 5,C 4) 1.35 0.000017 0.56 1.91
431. D(C 31,C 32,C 5,C 6) 22.08 0.005581 -4.11 17.97
432. D(C 31,C 32,C 5,C 4) -171.19 0.002587 -1.78 -172.97
433. D(H 70,C 33,C 32,C 5) 96.25 0.002695 -2.20 94.05
434. D(C 28,C 33,C 32,C 31) 25.59 0.000590 -0.19 25.39
435. D(C 28,C 33,C 32,C 5) -146.80 0.003824 -2.81 -149.61
436. D(C 2,C 33,C 32,C 5) -23.86 0.001707 -1.43 -25.29
437. D(H 70,C 33,C 28,C 29) 88.38 -0.000302 0.17 88.55
438. D(H 70,C 33,C 28,C 27) -86.89 -0.001281 0.89 -86.00
439. D(C 32,C 33,C 28,C 29) -29.23 -0.000824 0.55 -28.68
440. D(C 32,C 33,C 28,C 27) 155.49 -0.001802 1.27 156.76
441. D(C 2,C 33,C 28,C 29) -151.73 0.001685 -0.92 -152.65
442. D(C 2,C 33,C 28,C 27) 32.99 0.000707 -0.20 32.79
443. D(H 70,C 33,C 2,H 45) -175.22 -0.000034 0.29 -174.94
444. D(H 70,C 33,C 2,C 3) -60.29 -0.001293 0.97 -59.31
445. D(H 70,C 33,C 2,C 1) 68.53 -0.000046 0.10 68.64
446. D(C 32,C 33,C 2,H 45) -57.72 -0.000918 0.30 -57.42
447. D(C 32,C 33,C 2,C 3) 57.21 -0.002177 0.99 58.20
448. D(C 2,C 33,C 32,C 31) 148.54 -0.001528 1.18 149.72
449. D(C 32,C 33,C 2,C 1) -173.97 -0.000930 0.12 -173.85
450. D(C 28,C 33,C 2,H 45) 68.21 -0.000855 0.86 69.07
451. D(C 28,C 33,C 2,C 3) -176.86 -0.002114 1.54 -175.31
452. D(H 70,C 33,C 32,C 31) -91.36 -0.000539 0.41 -90.94
453. D(C 28,C 33,C 2,C 1) -48.04 -0.000867 0.67 -47.36
454. D(C 36,C 34,C 31,C 32) -177.02 0.000098 0.05 -176.97
455. D(C 36,C 34,C 31,C 30) 6.85 0.000416 -0.28 6.57
456. D(C 35,C 34,C 31,C 32) 2.32 0.000244 0.01 2.34
457. D(C 35,C 34,C 31,C 30) -173.81 0.000561 -0.31 -174.12
458. D(C 10,C 35,C 34,C 31) 178.21 0.000711 -0.44 177.77
459. D(C 6,C 35,C 34,C 36) 174.22 0.000157 0.29 174.51
460. D(C 6,C 35,C 34,C 31) -5.13 0.000007 0.33 -4.80
461. D(C 34,C 35,C 10,C 11) 10.49 0.000088 -0.14 10.34
462. D(C 34,C 35,C 10,C 9) -168.40 0.000527 -0.34 -168.74
463. D(C 6,C 35,C 10,C 11) -165.99 0.001072 -1.04 -167.03
464. D(C 6,C 35,C 10,C 9) 15.13 0.001511 -1.24 13.89
465. D(C 34,C 35,C 6,C 7) -174.25 0.000796 -0.66 -174.91
466. D(C 34,C 35,C 6,C 5) 16.88 0.003240 -2.73 14.15
467. D(C 10,C 35,C 6,C 7) 2.29 0.000027 0.15 2.44
468. D(C 10,C 35,C 34,C 36) -2.44 0.000860 -0.48 -2.92
469. D(C 10,C 35,C 6,C 5) -166.58 0.002471 -1.93 -168.50
470. D(C 41,C 36,C 34,C 35) 176.19 -0.000919 0.55 176.74
471. D(C 41,C 36,C 34,C 31) -4.46 -0.000755 0.51 -3.95
472. D(C 37,C 36,C 34,C 35) -3.33 -0.000194 0.04 -3.29
473. D(C 37,C 36,C 34,C 31) 176.01 -0.000031 -0.00 176.01
474. D(C 38,C 37,C 36,C 34) 178.41 -0.000828 0.62 179.03
475. D(C 11,C 37,C 36,C 41) -178.15 -0.000539 0.49 -177.66
476. D(C 11,C 37,C 36,C 34) 1.37 -0.001252 0.99 2.37
477. D(C 38,C 37,C 11,C 12) 0.00 -0.000547 0.41 0.41
478. D(C 38,C 37,C 11,C 10) -170.46 0.001436 -1.17 -171.63
479. D(C 36,C 37,C 11,C 12) 177.03 -0.000043 0.02 177.05
480. D(C 38,C 37,C 36,C 41) -1.12 -0.000114 0.12 -1.00
481. D(C 36,C 37,C 11,C 10) 6.57 0.001940 -1.56 5.01
482. D(C 39,C 38,C 37,C 36) -2.00 0.000003 -0.03 -2.03
483. D(C 39,C 38,C 37,C 11) 175.02 0.000498 -0.42 174.61
484. D(C 14,C 38,C 37,C 36) 178.44 -0.000269 0.21 178.65
485. D(C 14,C 38,C 37,C 11) -4.54 0.000226 -0.18 -4.72
486. D(C 39,C 38,C 14,C 15) -0.49 0.000031 -0.02 -0.52
487. D(C 39,C 38,C 14,C 13) 179.31 0.000248 -0.20 179.11
488. D(C 37,C 38,C 14,C 15) 179.07 0.000300 -0.26 178.81
489. D(C 37,C 38,C 14,C 13) -1.13 0.000517 -0.43 -1.56
490. D(C 40,C 39,C 38,C 14) -175.56 0.000269 -0.25 -175.81
491. D(C 17,C 39,C 38,C 37) -174.70 -0.000263 0.22 -174.48
492. D(C 17,C 39,C 38,C 14) 4.87 0.000005 -0.01 4.86
493. D(C 40,C 39,C 17,C 18) -7.87 -0.000231 0.17 -7.70
494. D(C 40,C 39,C 17,C 16) 174.96 -0.000279 0.26 175.22
495. D(C 38,C 39,C 17,C 18) 171.70 0.000030 -0.08 171.62
496. D(C 40,C 39,C 38,C 37) 4.87 0.000001 -0.03 4.84
497. D(C 38,C 39,C 17,C 16) -5.47 -0.000017 0.01 -5.46
498. D(C 41,C 40,C 20,C 21) -7.96 -0.000037 0.03 -7.93
499. D(C 41,C 40,C 20,C 19) 169.20 -0.000096 0.08 169.28
500. D(C 39,C 40,C 20,C 21) 174.16 0.000099 -0.11 174.05
501. D(C 39,C 40,C 20,C 19) -8.68 0.000040 -0.06 -8.74
502. D(C 41,C 40,C 39,C 38) -4.67 0.000016 0.01 -4.67
503. D(C 41,C 40,C 39,C 17) 174.90 0.000279 -0.24 174.66
504. D(C 20,C 40,C 39,C 38) 173.20 -0.000124 0.14 173.34
505. D(C 20,C 40,C 39,C 17) -7.23 0.000139 -0.10 -7.34
506. D(C 42,C 41,C 40,C 39) -176.44 0.000175 -0.10 -176.54
507. D(C 42,C 41,C 40,C 20) 5.68 0.000353 -0.24 5.44
508. D(C 36,C 41,C 40,C 39) 1.56 -0.000120 0.09 1.65
509. D(C 36,C 41,C 40,C 20) -176.32 0.000058 -0.06 -176.37
510. D(C 42,C 41,C 36,C 37) 179.37 -0.000106 0.03 179.40
511. D(C 42,C 41,C 36,C 34) -0.16 0.000614 -0.47 -0.63
512. D(C 40,C 41,C 36,C 37) 1.34 0.000175 -0.15 1.19
513. D(C 40,C 41,C 36,C 34) -178.18 0.000895 -0.65 -178.84
514. D(C 30,C 42,C 41,C 36) 2.18 -0.000316 0.27 2.45
515. D(C 22,C 42,C 41,C 40) 2.61 -0.000298 0.17 2.78
516. D(C 22,C 42,C 41,C 36) -175.42 -0.000017 -0.01 -175.44
517. D(C 41,C 42,C 30,C 31) 0.36 0.000201 -0.10 0.25
518. D(C 41,C 42,C 30,C 29) -171.40 0.000696 -0.59 -171.99
519. D(C 22,C 42,C 30,C 31) 177.93 -0.000117 0.19 178.12
520. D(C 22,C 42,C 30,C 29) 6.18 0.000378 -0.30 5.87
521. D(C 41,C 42,C 22,C 23) 170.63 -0.000296 0.32 170.95
522. D(C 41,C 42,C 22,C 21) -8.62 -0.000083 0.11 -8.51
523. D(C 30,C 42,C 22,C 23) -7.00 -0.000028 0.05 -6.95
524. D(C 30,C 42,C 41,C 40) -179.79 -0.000598 0.45 -179.34
525. D(C 30,C 42,C 22,C 21) 173.74 0.000184 -0.16 173.59
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 52 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.887648 -2.302858 4.577050
C 5.800293 -1.996096 3.284592
C 6.973754 -1.393485 2.579102
C 6.963018 -1.517834 1.065555
C 7.981195 -0.549444 0.480049
C 9.312484 -0.569117 1.211832
C 10.450621 -0.136383 0.553988
C 10.466224 0.362417 -0.863664
C 11.134995 1.729064 -0.865696
C 12.608472 1.509138 -0.562517
C 12.786261 0.717383 0.706304
C 14.018596 0.653671 1.317966
C 15.185007 1.303755 0.626433
C 16.551057 1.184679 1.305859
C 16.532287 0.739096 2.738150
C 17.700393 0.835081 3.462068
C 17.741216 0.497186 4.810882
C 16.622622 0.004690 5.438960
C 16.624602 -0.265662 6.915152
C 15.746640 -1.461711 7.260057
C 14.394359 -1.349556 6.621403
C 13.279578 -1.813778 7.241838
C 12.009508 -1.805840 6.604965
C 10.852390 -2.150766 7.285268
C 9.611235 -2.146863 6.645763
C 8.401557 -2.376579 7.342085
C 7.206375 -2.355660 6.691445
C 7.148132 -2.178031 5.290293
C 8.320082 -1.981023 4.584566
C 9.559314 -1.904867 5.243765
C 10.728182 -1.529211 4.540191
C 10.637324 -1.102908 3.164547
C 9.443400 -1.228101 2.451759
C 8.294498 -1.970144 3.081760
C 11.766288 -0.483536 2.574966
C 11.661508 0.053677 1.273464
C 13.003199 -0.407173 3.265128
C 14.133394 0.136004 2.632745
C 15.374254 0.227613 3.347259
C 15.440372 -0.190051 4.697919
C 14.299394 -0.795808 5.308929
C 13.096669 -0.884852 4.605562
C 11.937570 -1.419798 5.233455
H 5.039022 -2.679396 5.129588
H 4.888975 -2.137408 2.722425
H 7.012568 -0.323247 2.845566
H 5.962436 -1.331744 0.669065
H 7.254214 -2.531162 0.777188
H 7.585171 0.467027 0.455121
H 8.159588 -0.866545 -0.551818
H 9.472595 0.414921 -1.302826
H 11.068605 -0.321771 -1.468555
H 11.009762 2.248243 -1.817559
H 10.684181 2.343173 -0.082385
H 13.073435 0.961332 -1.391350
H 13.120322 2.471510 -0.490972
H 14.946789 2.364745 0.496620
H 15.251917 0.879548 -0.379871
H 17.184982 0.487350 0.748087
H 17.052295 2.155756 1.263811
H 18.592570 1.211124 2.980791
H 18.658543 0.628911 5.367093
H 16.244009 0.622526 7.432448
H 17.646833 -0.435250 7.260027
H 16.225736 -2.374935 6.888076
H 15.642012 -1.560305 8.342359
H 13.339869 -2.216056 8.243981
H 10.908689 -2.415835 8.331993
H 8.450070 -2.573697 8.403713
H 6.281438 -2.496283 7.232715
H 8.386095 -3.028363 2.776873
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.126043 -4.351770 8.649371
1 C 6.0000 0 12.011 10.960965 -3.772075 6.206979
2 C 6.0000 0 12.011 13.178485 -2.633305 4.873796
3 C 6.0000 0 12.011 13.158197 -2.868290 2.013607
4 C 6.0000 0 12.011 15.082272 -1.038299 0.907161
5 C 6.0000 0 12.011 17.598045 -1.075474 2.290031
6 C 6.0000 0 12.011 19.748812 -0.257726 1.046886
7 C 6.0000 0 12.011 19.778297 0.684869 -1.632089
8 C 6.0000 0 12.011 21.042092 3.267458 -1.635928
9 C 6.0000 0 12.011 23.826559 2.851858 -1.063004
10 C 6.0000 0 12.011 24.162531 1.355657 1.334722
11 C 6.0000 0 12.011 26.491307 1.235259 2.490594
12 C 6.0000 0 12.011 28.695504 2.463739 1.183786
13 C 6.0000 0 12.011 31.276965 2.238719 2.467717
14 C 6.0000 0 12.011 31.241495 1.396688 5.174353
15 C 6.0000 0 12.011 33.448896 1.578074 6.542361
16 C 6.0000 0 12.011 33.526039 0.939545 9.091250
17 C 6.0000 0 12.011 31.412204 0.008862 10.278144
18 C 6.0000 0 12.011 31.415945 -0.502028 13.067744
19 C 6.0000 0 12.011 29.756836 -2.762233 13.719519
20 C 6.0000 0 12.011 27.201397 -2.550291 12.512638
21 C 6.0000 0 12.011 25.094766 -3.427543 13.685090
22 C 6.0000 0 12.011 22.694682 -3.412542 12.481575
23 C 6.0000 0 12.011 20.508045 -4.064358 13.767162
24 C 6.0000 0 12.011 18.162602 -4.056982 12.558673
25 C 6.0000 0 12.011 15.876643 -4.491084 13.874530
26 C 6.0000 0 12.011 13.618074 -4.451552 12.644999
27 C 6.0000 0 12.011 13.508011 -4.115882 9.997204
28 C 6.0000 0 12.011 15.722676 -3.743591 8.663575
29 C 6.0000 0 12.011 18.064485 -3.599677 9.909280
30 C 6.0000 0 12.011 20.273326 -2.889789 8.579717
31 C 6.0000 0 12.011 20.101630 -2.084194 5.980126
32 C 6.0000 0 12.011 17.845440 -2.320774 4.633153
33 C 6.0000 0 12.011 15.674330 -3.723033 5.823683
34 C 6.0000 0 12.011 22.235063 -0.913751 4.865980
35 C 6.0000 0 12.011 22.037056 0.101434 2.406498
36 C 6.0000 0 12.011 24.572485 -0.769446 6.170197
37 C 6.0000 0 12.011 26.708244 0.257010 4.975168
38 C 6.0000 0 12.011 29.053129 0.430126 6.325403
39 C 6.0000 0 12.011 29.178075 -0.359145 8.877780
40 C 6.0000 0 12.011 27.021939 -1.503859 10.032421
41 C 6.0000 0 12.011 24.749118 -1.672127 8.703250
42 C 6.0000 0 12.011 22.558738 -2.683029 9.889797
43 H 1.0000 0 1.008 9.522372 -5.063324 9.693516
44 H 1.0000 0 1.008 9.238823 -4.039115 5.144638
45 H 1.0000 0 1.008 13.251833 -0.610848 5.377340
46 H 1.0000 0 1.008 11.267370 -2.516632 1.264350
47 H 1.0000 0 1.008 13.708477 -4.783203 1.468673
48 H 1.0000 0 1.008 14.333896 0.882553 0.860054
49 H 1.0000 0 1.008 15.419386 -1.637532 -1.042785
50 H 1.0000 0 1.008 17.900611 0.784087 -2.461984
51 H 1.0000 0 1.008 20.916632 -0.608058 -2.775167
52 H 1.0000 0 1.008 20.805436 4.248564 -3.434690
53 H 1.0000 0 1.008 20.190175 4.427954 -0.155686
54 H 1.0000 0 1.008 24.705212 1.816655 -2.629271
55 H 1.0000 0 1.008 24.793815 4.670476 -0.927803
56 H 1.0000 0 1.008 28.245338 4.468721 0.938477
57 H 1.0000 0 1.008 28.821947 1.662104 -0.717851
58 H 1.0000 0 1.008 32.474910 0.920959 1.413680
59 H 1.0000 0 1.008 32.224168 4.073788 2.388257
60 H 1.0000 0 1.008 35.134865 2.288693 5.632879
61 H 1.0000 0 1.008 35.259537 1.188469 10.142335
62 H 1.0000 0 1.008 30.696729 1.176403 14.045292
63 H 1.0000 0 1.008 33.347681 -0.822504 13.719463
64 H 1.0000 0 1.008 30.662197 -4.487977 13.016578
65 H 1.0000 0 1.008 29.559119 -2.948550 15.764773
66 H 1.0000 0 1.008 25.208699 -4.187739 15.578866
67 H 1.0000 0 1.008 20.614435 -4.565267 15.745185
68 H 1.0000 0 1.008 15.968318 -4.863583 15.880717
69 H 1.0000 0 1.008 11.870198 -4.717290 13.667850
70 H 1.0000 0 1.008 15.847423 -5.722776 5.247530
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:53.919
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.56565160139531
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.4955438 -0.108496E+03 0.125E-01 1.50 0.0 T
2 -108.4955548 -0.110539E-04 0.743E-02 1.50 1.0 T
3 -108.4955068 0.480287E-04 0.229E-02 1.50 1.0 T
4 -108.4955584 -0.516332E-04 0.536E-03 1.50 2.2 T
5 -108.4955608 -0.237827E-05 0.179E-03 1.50 6.6 T
6 -108.4955609 -0.146458E-06 0.887E-04 1.50 13.4 T
7 -108.4955609 -0.791704E-08 0.415E-04 1.50 28.6 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6497606 -17.6809
... ... ... ...
94 2.0000 -0.3841779 -10.4540
95 2.0000 -0.3818940 -10.3919
96 2.0000 -0.3806800 -10.3588
97 2.0000 -0.3711662 -10.0999
98 2.0000 -0.3659083 -9.9569
99 2.0000 -0.3620461 -9.8518
100 2.0000 -0.3346201 -9.1055 (HOMO)
101 -0.2796235 -7.6089 (LUMO)
102 -0.2453740 -6.6770
103 -0.2395874 -6.5195
104 -0.2290041 -6.2315
105 -0.2190925 -5.9618
... ... ...
200 0.7595459 20.6683
-------------------------------------------------------------
HL-Gap 0.0549966 Eh 1.4965 eV
Fermi-level -0.3071218 Eh -8.3572 eV
SCC (total) 0 d, 0 h, 0 min, 0.141 sec
SCC setup ... 0 min, 0.001 sec ( 0.430%)
Dispersion ... 0 min, 0.002 sec ( 1.144%)
classical contributions ... 0 min, 0.000 sec ( 0.248%)
integral evaluation ... 0 min, 0.020 sec ( 14.311%)
iterations ... 0 min, 0.044 sec ( 31.067%)
molecular gradient ... 0 min, 0.074 sec ( 52.174%)
printout ... 0 min, 0.001 sec ( 0.616%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.566934433680 Eh ::
:: gradient norm 0.041344290110 Eh/a0 ::
:: HOMO-LUMO gap 1.496533904859 eV ::
::.................................................::
:: SCC energy -108.495560947735 Eh ::
:: -> isotropic ES 0.005602534692 Eh ::
:: -> anisotropic ES 0.012077698427 Eh ::
:: -> anisotropic XC 0.046870467014 Eh ::
:: -> dispersion -0.113207160287 Eh ::
:: repulsion energy 1.928856208912 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.566934433680 Eh |
| GRADIENT NORM 0.041344290110 Eh/α |
| HOMO-LUMO GAP 1.496533904859 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:54.089
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.170 sec
* cpu-time: 0 d, 0 h, 0 min, 0.169 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.141 sec
* cpu-time: 0 d, 0 h, 0 min, 0.141 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.566934433680
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.566934434 Eh
Current gradient norm .... 0.041344290 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 .... 0.860728945
Lowest eigenvalues of augmented Hessian:
-0.009887331 0.006321351 0.012931499 0.014256744 0.015379576
Length of the computed step .... 0.591433040
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.009887
iter: 1 x= -0.019596 g= 26.757856 f(x)= 0.259793
iter: 2 x= -0.029307 g= 10.139427 f(x)= 0.098464
iter: 3 x= -0.035131 g= 4.984970 f(x)= 0.029032
iter: 4 x= -0.036458 g= 3.505248 f(x)= 0.004652
iter: 5 x= -0.036510 g= 3.253892 f(x)= 0.000170
iter: 6 x= -0.036511 g= 3.244526 f(x)= 0.000000
iter: 7 x= -0.036511 g= 3.244512 f(x)= 0.000000
iter: 8 x= -0.036511 g= 3.244512 f(x)= 0.000000
The output lambda is .... -0.036511 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0325755900 RMS(Int)= 0.2738428309
Iter 1: RMS(Cart)= 0.0007635281 RMS(Int)= 0.0002154346
Iter 2: RMS(Cart)= 0.0000240556 RMS(Int)= 0.0000110509
Iter 3: RMS(Cart)= 0.0000012681 RMS(Int)= 0.0000003620
Iter 4: RMS(Cart)= 0.0000000481 RMS(Int)= 0.0000000219
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0070185357 0.0000050000 NO
RMS gradient 0.0008046206 0.0001000000 NO
MAX gradient 0.0052203878 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0915764611 0.0040000000 NO
........................................................
Max(Bonds) 0.0080 Max(Angles) 1.46
Max(Dihed) 5.25 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) 1.3312 -0.000374 0.0002 1.3314
2. B(C 2,C 1) 1.4960 -0.000358 0.0013 1.4972
3. B(C 3,C 2) 1.5187 -0.000172 0.0009 1.5196
4. B(C 4,C 3) 1.5223 -0.000007 0.0004 1.5226
5. B(C 5,C 4) 1.5193 0.001044 -0.0050 1.5143
6. B(C 6,C 5) 1.3840 -0.002841 0.0080 1.3919
7. B(C 7,C 6) 1.5029 -0.000822 -0.0004 1.5026
8. B(C 8,C 7) 1.5215 -0.000175 -0.0000 1.5215
9. B(C 9,C 8) 1.5203 -0.000235 0.0002 1.5206
10. B(C 10,C 9) 1.5061 0.000133 -0.0005 1.5056
11. B(C 11,C 10) 1.3773 0.000586 -0.0004 1.3769
12. B(C 12,C 11) 1.5038 -0.000245 0.0004 1.5042
13. B(C 13,C 12) 1.5303 -0.000062 0.0002 1.5305
14. B(C 14,C 13) 1.5001 0.000091 -0.0002 1.4999
15. B(C 15,C 14) 1.3776 0.000047 -0.0001 1.3774
16. B(C 16,C 15) 1.3911 -0.000085 0.0002 1.3913
17. B(C 17,C 16) 1.3741 -0.000070 -0.0001 1.3741
18. B(C 18,C 17) 1.5007 0.000055 -0.0001 1.5006
19. B(C 19,C 18) 1.5233 0.000140 -0.0001 1.5231
20. B(C 20,C 19) 1.4997 -0.000084 0.0002 1.4999
21. B(C 21,C 20) 1.3576 -0.000285 0.0004 1.3580
22. B(C 22,C 21) 1.4208 0.000022 -0.0003 1.4205
23. B(C 23,C 22) 1.3859 -0.000209 0.0003 1.3862
24. B(C 24,C 23) 1.3962 -0.000209 0.0003 1.3966
25. B(C 25,C 24) 1.4146 -0.000064 -0.0002 1.4144
26. B(C 26,C 25) 1.3610 -0.000700 0.0009 1.3619
27. B(C 27,C 26) 1.4136 0.000473 -0.0010 1.4126
28. B(C 27,C 0) 1.4537 0.000338 -0.0011 1.4526
29. B(C 28,C 27) 1.3821 -0.000750 0.0015 1.3837
30. B(C 29,C 28) 1.4057 0.000424 -0.0020 1.4037
31. B(C 29,C 24) 1.4237 0.000078 -0.0001 1.4236
32. B(C 30,C 29) 1.4151 -0.000317 0.0011 1.4161
33. B(C 31,C 30) 1.4430 0.000922 -0.0042 1.4389
34. B(C 32,C 31) 1.3961 -0.000293 0.0010 1.3972
35. B(C 32,C 5) 1.4103 0.002115 -0.0077 1.4026
36. B(C 33,C 32) 1.5058 -0.001323 0.0027 1.5085
37. B(C 33,C 28) 1.5031 -0.000180 0.0000 1.5031
38. B(C 33,C 2) 1.5263 0.000330 -0.0004 1.5259
39. B(C 34,C 31) 1.4163 -0.000432 -0.0022 1.4141
40. B(C 35,C 34) 1.4119 -0.000447 0.0018 1.4137
41. B(C 35,C 10) 1.4238 -0.001257 0.0033 1.4271
42. B(C 35,C 6) 1.4213 0.002976 -0.0070 1.4143
43. B(C 36,C 34) 1.4185 0.000133 -0.0006 1.4179
44. B(C 37,C 36) 1.4044 -0.000133 -0.0000 1.4044
45. B(C 37,C 11) 1.4177 -0.000047 -0.0005 1.4172
46. B(C 38,C 37) 1.4348 0.000346 -0.0007 1.4341
47. B(C 38,C 14) 1.4049 -0.000207 0.0002 1.4051
48. B(C 39,C 38) 1.4153 0.000151 -0.0002 1.4151
49. B(C 39,C 17) 1.4088 -0.000185 0.0004 1.4092
50. B(C 40,C 39) 1.4290 0.000057 -0.0004 1.4286
51. B(C 40,C 20) 1.4277 0.000401 -0.0008 1.4269
52. B(C 41,C 40) 1.3961 -0.000464 0.0014 1.3975
53. B(C 41,C 36) 1.4261 -0.000147 0.0004 1.4265
54. B(C 42,C 41) 1.4226 -0.000205 -0.0004 1.4223
55. B(C 42,C 30) 1.3983 -0.000402 0.0009 1.3992
56. B(C 42,C 22) 1.4266 -0.000158 0.0003 1.4269
57. B(H 43,C 0) 1.0804 -0.000126 0.0004 1.0808
58. B(H 44,C 1) 1.0800 0.000003 0.0001 1.0801
59. B(H 45,C 2) 1.1036 0.000037 -0.0003 1.1033
60. B(H 46,C 3) 1.0922 0.000098 -0.0003 1.0919
61. B(H 47,C 3) 1.0931 -0.000145 0.0005 1.0935
62. B(H 48,C 4) 1.0912 -0.000756 0.0026 1.0937
63. B(H 49,C 4) 1.0941 0.000626 -0.0011 1.0931
64. B(H 50,C 7) 1.0876 0.000468 -0.0009 1.0867
65. B(H 51,C 7) 1.0940 -0.000418 0.0015 1.0955
66. B(H 52,C 8) 1.0915 0.000060 -0.0003 1.0912
67. B(H 53,C 8) 1.0927 0.000016 0.0002 1.0929
68. B(H 54,C 9) 1.0969 0.000032 -0.0004 1.0966
69. B(H 55,C 9) 1.0924 -0.000024 0.0002 1.0926
70. B(H 56,C 12) 1.0951 0.000021 0.0000 1.0951
71. B(H 57,C 12) 1.0941 -0.000028 0.0000 1.0941
72. B(H 58,C 13) 1.0951 -0.000008 0.0000 1.0951
73. B(H 59,C 13) 1.0936 -0.000006 0.0000 1.0936
74. B(H 60,C 15) 1.0812 -0.000012 0.0000 1.0812
75. B(H 61,C 16) 1.0808 -0.000013 0.0001 1.0809
76. B(H 62,C 18) 1.0960 -0.000050 0.0002 1.0962
77. B(H 63,C 18) 1.0921 -0.000018 -0.0001 1.0920
78. B(H 64,C 19) 1.0963 0.000003 -0.0000 1.0963
79. B(H 65,C 19) 1.0918 -0.000033 0.0000 1.0918
80. B(H 66,C 21) 1.0816 -0.000013 0.0001 1.0816
81. B(H 67,C 23) 1.0812 0.000032 -0.0000 1.0812
82. B(H 68,C 25) 1.0809 0.000036 -0.0000 1.0808
83. B(H 69,C 26) 1.0809 -0.000042 0.0002 1.0810
84. B(H 70,C 33) 1.1051 -0.000099 0.0005 1.1056
85. A(C 1,C 0,C 27) 120.90 -0.000415 0.25 121.15
86. A(C 27,C 0,H 43) 117.39 0.000162 -0.11 117.28
87. A(C 1,C 0,H 43) 121.69 0.000258 -0.15 121.54
88. A(C 0,C 1,C 2) 119.95 -0.000212 0.26 120.21
89. A(C 0,C 1,H 44) 122.04 -0.000003 -0.08 121.96
90. A(C 2,C 1,H 44) 117.98 0.000210 -0.18 117.79
91. A(C 33,C 2,H 45) 104.86 -0.000757 0.84 105.70
92. A(C 3,C 2,C 33) 107.66 0.000029 -0.28 107.38
93. A(C 1,C 2,H 45) 107.72 -0.000030 0.03 107.75
94. A(C 1,C 2,C 33) 111.79 0.000374 -0.32 111.48
95. A(C 1,C 2,C 3) 115.56 0.000564 -0.35 115.21
96. A(C 3,C 2,H 45) 108.68 -0.000332 0.26 108.94
97. A(C 2,C 3,C 4) 109.06 0.000216 0.03 109.09
98. A(C 4,C 3,H 46) 111.39 0.000190 -0.28 111.11
99. A(C 2,C 3,H 47) 109.69 0.000690 -0.47 109.22
100. A(C 4,C 3,H 47) 108.06 -0.000505 0.39 108.45
101. A(C 2,C 3,H 46) 110.75 -0.000639 0.38 111.13
102. A(H 46,C 3,H 47) 107.83 0.000063 -0.06 107.77
103. A(C 3,C 4,H 48) 111.02 0.000770 -0.75 110.27
104. A(C 3,C 4,H 49) 106.70 -0.001307 0.85 107.55
105. A(C 5,C 4,H 48) 109.94 0.001469 -1.21 108.73
106. A(C 3,C 4,C 5) 113.12 -0.000145 0.48 113.60
107. A(H 48,C 4,H 49) 107.92 0.000351 -0.15 107.76
108. A(C 5,C 4,H 49) 107.92 -0.001274 0.96 108.88
109. A(C 4,C 5,C 6) 119.18 0.000171 -0.10 119.08
110. A(C 4,C 5,C 32) 120.72 -0.001904 0.58 121.30
111. A(C 6,C 5,C 32) 119.19 0.001320 -0.04 119.15
112. A(C 7,C 6,C 35) 115.10 -0.001257 0.69 115.80
113. A(C 5,C 6,C 35) 120.12 -0.000544 0.49 120.61
114. A(C 5,C 6,C 7) 124.10 0.001451 -0.79 123.31
115. A(C 6,C 7,H 51) 108.64 0.000655 -0.46 108.19
116. A(C 8,C 7,H 50) 110.96 -0.000405 0.18 111.13
117. A(C 6,C 7,H 50) 112.79 -0.000495 0.12 112.91
118. A(C 6,C 7,C 8) 107.69 -0.000122 0.40 108.09
119. A(H 50,C 7,H 51) 108.06 0.000056 -0.01 108.04
120. A(C 8,C 7,H 51) 108.60 0.000367 -0.25 108.36
121. A(C 7,C 8,C 9) 107.21 -0.000007 0.15 107.35
122. A(C 9,C 8,H 52) 110.73 -0.000381 0.19 110.92
123. A(C 7,C 8,H 52) 112.21 0.000313 -0.30 111.91
124. A(C 9,C 8,H 53) 109.77 0.000518 -0.33 109.44
125. A(H 52,C 8,H 53) 108.09 -0.000136 0.07 108.16
126. A(C 7,C 8,H 53) 108.82 -0.000291 0.20 109.02
127. A(C 8,C 9,H 55) 109.86 0.000034 -0.15 109.72
128. A(C 10,C 9,H 55) 110.65 0.000590 -0.49 110.16
129. A(C 8,C 9,C 10) 111.00 0.000117 0.06 111.06
130. A(C 10,C 9,H 54) 108.90 -0.000526 0.36 109.27
131. A(C 8,C 9,H 54) 109.41 -0.000128 0.15 109.56
132. A(H 54,C 9,H 55) 106.91 -0.000109 0.09 107.00
133. A(C 11,C 10,C 35) 120.55 0.000208 0.05 120.61
134. A(C 9,C 10,C 35) 119.17 -0.000482 0.28 119.45
135. A(C 9,C 10,C 11) 120.27 0.000272 -0.34 119.93
136. A(C 10,C 11,C 37) 120.08 -0.000883 0.33 120.41
137. A(C 12,C 11,C 37) 121.44 0.000774 -0.22 121.22
138. A(C 10,C 11,C 12) 118.02 -0.000065 0.13 118.16
139. A(H 56,C 12,H 57) 106.26 -0.000032 0.01 106.26
140. A(C 13,C 12,H 57) 108.88 0.000230 -0.09 108.79
141. A(C 11,C 12,C 13) 117.04 -0.000062 -0.04 117.00
142. A(C 11,C 12,H 57) 107.62 0.000036 -0.06 107.56
143. A(C 13,C 12,H 56) 108.80 0.000069 -0.00 108.79
144. A(C 11,C 12,H 56) 107.73 -0.000245 0.19 107.93
145. A(C 12,C 13,C 14) 115.84 -0.000291 0.05 115.89
146. A(H 58,C 13,H 59) 106.29 -0.000077 0.02 106.32
147. A(C 12,C 13,H 59) 108.84 0.000104 0.01 108.85
148. A(C 14,C 13,H 59) 107.83 0.000082 -0.03 107.80
149. A(C 14,C 13,H 58) 107.72 0.000019 0.03 107.76
150. A(C 12,C 13,H 58) 109.89 0.000175 -0.08 109.80
151. A(C 13,C 14,C 15) 118.06 -0.000308 0.14 118.20
152. A(C 15,C 14,C 38) 119.77 -0.000007 -0.01 119.76
153. A(C 13,C 14,C 38) 122.17 0.000316 -0.14 122.03
154. A(C 14,C 15,C 16) 121.16 0.000103 -0.02 121.15
155. A(C 16,C 15,H 60) 119.46 -0.000002 -0.02 119.45
156. A(C 14,C 15,H 60) 119.34 -0.000103 0.03 119.38
157. A(C 15,C 16,H 61) 119.62 0.000024 -0.02 119.61
158. A(C 17,C 16,H 61) 119.96 0.000034 -0.00 119.95
159. A(C 15,C 16,C 17) 120.42 -0.000058 0.02 120.44
160. A(C 18,C 17,C 39) 119.58 0.000125 -0.11 119.47
161. A(C 16,C 17,C 39) 119.49 -0.000062 0.01 119.49
162. A(C 16,C 17,C 18) 120.87 -0.000059 0.10 120.97
163. A(C 19,C 18,H 62) 109.23 0.000081 -0.09 109.13
164. A(C 19,C 18,H 63) 110.25 0.000012 0.06 110.31
165. A(H 62,C 18,H 63) 107.57 -0.000031 0.03 107.59
166. A(C 17,C 18,H 63) 109.87 -0.000042 0.08 109.95
167. A(C 17,C 18,H 62) 108.53 0.000166 -0.10 108.43
168. A(C 17,C 18,C 19) 111.31 -0.000177 0.02 111.33
169. A(C 20,C 19,H 65) 110.03 -0.000096 0.06 110.09
170. A(C 20,C 19,H 64) 108.17 -0.000035 0.03 108.20
171. A(C 18,C 19,C 20) 111.38 0.000112 -0.11 111.27
172. A(C 18,C 19,H 64) 108.99 -0.000106 0.03 109.02
173. A(H 64,C 19,H 65) 107.64 0.000020 0.02 107.65
174. A(C 18,C 19,H 65) 110.52 0.000098 -0.03 110.50
175. A(C 19,C 20,C 21) 121.35 0.000123 0.07 121.42
176. A(C 21,C 20,C 40) 119.88 -0.000330 0.11 119.99
177. A(C 19,C 20,C 40) 118.72 0.000206 -0.18 118.54
178. A(C 20,C 21,C 22) 121.82 -0.000036 0.01 121.83
179. A(C 22,C 21,H 66) 117.86 -0.000145 0.03 117.89
180. A(C 20,C 21,H 66) 120.32 0.000181 -0.05 120.27
181. A(C 21,C 22,C 23) 121.66 -0.000432 0.15 121.81
182. A(C 23,C 22,C 42) 119.81 0.000099 -0.02 119.79
183. A(C 21,C 22,C 42) 118.52 0.000331 -0.12 118.40
184. A(C 22,C 23,C 24) 121.11 -0.000113 0.06 121.17
185. A(C 24,C 23,H 67) 119.37 0.000092 -0.04 119.33
186. A(C 22,C 23,H 67) 119.52 0.000017 -0.01 119.51
187. A(C 23,C 24,C 29) 118.94 -0.000190 0.06 119.00
188. A(C 23,C 24,C 25) 122.29 -0.000155 0.06 122.36
189. A(C 25,C 24,C 29) 118.76 0.000345 -0.12 118.64
190. A(C 24,C 25,C 26) 120.87 0.000142 -0.02 120.86
191. A(C 26,C 25,H 68) 120.78 0.000061 -0.03 120.75
192. A(C 24,C 25,H 68) 118.34 -0.000202 0.05 118.39
193. A(C 25,C 26,C 27) 120.80 -0.000232 0.08 120.88
194. A(C 27,C 26,H 69) 118.52 -0.000068 0.02 118.54
195. A(C 25,C 26,H 69) 120.67 0.000300 -0.11 120.56
196. A(C 26,C 27,C 28) 119.28 0.000024 -0.02 119.26
197. A(C 0,C 27,C 28) 119.80 0.000300 -0.15 119.65
198. A(C 0,C 27,C 26) 120.75 -0.000326 0.18 120.93
199. A(C 29,C 28,C 33) 118.91 -0.000624 0.24 119.15
200. A(C 27,C 28,C 33) 119.81 0.000255 -0.20 119.61
201. A(C 27,C 28,C 29) 121.05 0.000425 -0.09 120.96
202. A(C 28,C 29,C 30) 120.62 0.000461 -0.13 120.50
203. A(C 24,C 29,C 30) 120.31 0.000281 -0.08 120.22
204. A(C 24,C 29,C 28) 119.00 -0.000766 0.24 119.24
205. A(C 31,C 30,C 42) 120.26 0.000573 -0.14 120.12
206. A(C 29,C 30,C 42) 119.25 -0.000261 0.08 119.33
207. A(C 29,C 30,C 31) 120.03 -0.000374 0.15 120.17
208. A(C 32,C 31,C 34) 120.56 0.001439 -0.47 120.08
209. A(C 30,C 31,C 34) 118.42 -0.000958 0.38 118.80
210. A(C 30,C 31,C 32) 120.93 -0.000500 0.12 121.05
211. A(C 31,C 32,C 33) 118.89 0.000660 -0.15 118.73
212. A(C 5,C 32,C 33) 121.82 0.001890 -0.98 120.84
213. A(C 5,C 32,C 31) 119.10 -0.002724 1.46 120.56
214. A(C 28,C 33,C 32) 114.13 0.000177 -0.02 114.11
215. A(C 2,C 33,C 32) 109.65 -0.000583 0.60 110.25
216. A(C 2,C 33,C 28) 110.29 -0.000865 0.63 110.92
217. A(C 32,C 33,H 70) 107.05 -0.000078 -0.13 106.92
218. A(C 28,C 33,H 70) 105.52 0.000464 -0.33 105.19
219. A(C 2,C 33,H 70) 110.04 0.001017 -0.84 109.20
220. A(C 35,C 34,C 36) 119.52 -0.000639 0.29 119.81
221. A(C 31,C 34,C 36) 121.07 0.000225 -0.11 120.96
222. A(C 31,C 34,C 35) 119.41 0.000414 -0.18 119.22
223. A(C 10,C 35,C 34) 119.07 0.000734 -0.39 118.69
224. A(C 6,C 35,C 34) 118.62 -0.001319 0.75 119.37
225. A(C 6,C 35,C 10) 122.26 0.000555 -0.33 121.93
226. A(C 37,C 36,C 41) 120.00 -0.000712 0.17 120.17
227. A(C 34,C 36,C 41) 119.77 0.000624 -0.17 119.60
228. A(C 34,C 36,C 37) 120.23 0.000087 0.01 120.24
229. A(C 36,C 37,C 38) 119.76 0.000491 -0.13 119.63
230. A(C 11,C 37,C 38) 120.57 -0.000866 0.25 120.82
231. A(C 11,C 37,C 36) 119.58 0.000394 -0.14 119.44
232. A(C 37,C 38,C 39) 119.79 -0.000104 0.05 119.83
233. A(C 14,C 38,C 39) 118.86 -0.000153 0.04 118.90
234. A(C 14,C 38,C 37) 121.35 0.000259 -0.09 121.26
235. A(C 38,C 39,C 40) 119.72 -0.000436 0.11 119.83
236. A(C 17,C 39,C 40) 120.25 0.000265 -0.07 120.18
237. A(C 17,C 39,C 38) 120.03 0.000174 -0.04 119.99
238. A(C 39,C 40,C 41) 119.96 0.000245 -0.09 119.87
239. A(C 20,C 40,C 41) 119.72 0.000175 -0.07 119.65
240. A(C 20,C 40,C 39) 120.29 -0.000424 0.16 120.45
241. A(C 40,C 41,C 42) 120.23 0.000198 -0.09 120.15
242. A(C 36,C 41,C 42) 119.17 -0.000713 0.19 119.36
243. A(C 36,C 41,C 40) 120.57 0.000511 -0.10 120.48
244. A(C 30,C 42,C 41) 121.02 0.000232 -0.15 120.87
245. A(C 22,C 42,C 41) 119.01 -0.000369 0.18 119.19
246. A(C 22,C 42,C 30) 119.94 0.000128 -0.02 119.92
247. D(C 2,C 1,C 0,C 27) -5.80 -0.000260 0.38 -5.42
248. D(H 44,C 1,C 0,C 27) 176.29 -0.000102 0.39 176.68
249. D(H 44,C 1,C 0,H 43) -1.92 -0.000281 0.35 -1.57
250. D(C 2,C 1,C 0,H 43) 175.99 -0.000438 0.34 176.33
251. D(C 3,C 2,C 1,H 44) -22.16 0.001532 -1.92 -24.08
252. D(C 33,C 2,C 1,C 0) 36.24 0.000884 -0.94 35.30
253. D(C 33,C 2,C 1,H 44) -145.77 0.000729 -0.95 -146.72
254. D(H 45,C 2,C 1,H 44) 99.54 0.001457 -1.80 97.74
255. D(H 45,C 2,C 1,C 0) -78.45 0.001613 -1.79 -80.25
256. D(C 3,C 2,C 1,C 0) 159.84 0.001687 -1.91 157.93
257. D(H 46,C 3,C 2,C 33) 167.27 -0.001052 1.20 168.47
258. D(C 4,C 3,C 2,C 33) -69.81 -0.001088 1.12 -68.69
259. D(C 4,C 3,C 2,C 1) 164.44 -0.002024 2.07 166.51
260. D(H 47,C 3,C 2,C 33) 48.36 -0.001170 1.34 49.70
261. D(H 46,C 3,C 2,C 1) 41.52 -0.001988 2.15 43.67
262. D(H 47,C 3,C 2,H 45) 161.42 -0.002199 2.30 163.72
263. D(C 4,C 3,C 2,H 45) 43.25 -0.002117 2.08 45.33
264. D(H 47,C 3,C 2,C 1) -77.39 -0.002106 2.29 -75.10
265. D(H 46,C 3,C 2,H 45) -79.67 -0.002081 2.16 -77.51
266. D(H 48,C 4,C 3,C 2) -79.02 -0.000891 0.67 -78.35
267. D(C 5,C 4,C 3,C 2) 45.12 0.001540 -1.17 43.96
268. D(H 48,C 4,C 3,H 47) 161.79 -0.001549 1.00 162.79
269. D(H 49,C 4,C 3,C 2) 163.63 -0.000957 0.75 164.38
270. D(H 49,C 4,C 3,H 46) -73.83 -0.001489 1.07 -72.76
271. D(H 49,C 4,C 3,H 47) 44.45 -0.001615 1.07 45.52
272. D(C 5,C 4,C 3,H 46) 167.66 0.001008 -0.84 166.82
273. D(C 5,C 4,C 3,H 47) -74.06 0.000882 -0.84 -74.90
274. D(H 48,C 4,C 3,H 46) 43.52 -0.001423 0.99 44.51
275. D(C 6,C 5,C 4,H 48) -78.05 -0.001051 1.60 -76.45
276. D(C 6,C 5,C 4,H 49) 39.42 -0.000553 1.33 40.75
277. D(C 6,C 5,C 4,C 3) 157.22 -0.003088 3.19 160.41
278. D(C 32,C 5,C 4,H 48) 112.93 0.001280 -1.12 111.81
279. D(C 32,C 5,C 4,H 49) -129.61 0.001779 -1.39 -130.99
280. D(C 32,C 5,C 4,C 3) -11.80 -0.000757 0.47 -11.33
281. D(C 35,C 6,C 5,C 4) 170.11 -0.002570 2.48 172.59
282. D(C 35,C 6,C 5,C 32) -20.69 -0.005220 5.25 -15.45
283. D(C 7,C 6,C 5,C 4) -0.02 0.000106 -0.29 -0.31
284. D(C 7,C 6,C 5,C 32) 169.17 -0.002545 2.48 171.66
285. D(H 51,C 7,C 6,C 35) 73.67 -0.000165 0.59 74.27
286. D(H 50,C 7,C 6,C 5) 4.03 -0.002470 2.95 6.98
287. D(C 8,C 7,C 6,C 35) -43.78 -0.000883 0.91 -42.87
288. D(C 8,C 7,C 6,C 5) 126.80 -0.003390 3.52 130.32
289. D(H 51,C 7,C 6,C 5) -115.75 -0.002672 3.20 -112.54
290. D(H 50,C 7,C 6,C 35) -166.55 0.000037 0.34 -166.21
291. D(H 53,C 8,C 7,H 51) -166.45 -0.000000 -0.51 -166.96
292. D(H 53,C 8,C 7,H 50) 74.92 -0.000056 -0.44 74.48
293. D(H 52,C 8,C 7,H 51) 73.98 0.000167 -0.55 73.43
294. D(H 52,C 8,C 7,C 6) -168.54 0.001072 -1.01 -169.55
295. D(H 52,C 8,C 7,H 50) -44.64 0.000112 -0.49 -45.13
296. D(C 9,C 8,C 7,H 51) -47.79 0.000453 -0.71 -48.50
297. D(H 53,C 8,C 7,C 6) -48.97 0.000904 -0.96 -49.93
298. D(C 9,C 8,C 7,H 50) -166.42 0.000397 -0.64 -167.06
299. D(C 9,C 8,C 7,C 6) 69.69 0.001357 -1.16 68.52
300. D(H 55,C 9,C 8,H 53) -58.41 -0.001024 0.92 -57.48
301. D(H 55,C 9,C 8,C 7) -176.45 -0.000953 0.77 -175.67
302. D(H 55,C 9,C 8,H 52) 60.85 -0.001102 0.92 61.78
303. D(H 54,C 9,C 8,H 52) -56.22 -0.000915 0.81 -55.41
304. D(H 54,C 9,C 8,H 53) -175.48 -0.000837 0.81 -174.67
305. D(C 10,C 9,C 8,H 53) 64.30 -0.000175 0.24 64.54
306. D(H 54,C 9,C 8,C 7) 66.48 -0.000766 0.66 67.14
307. D(C 10,C 9,C 8,H 52) -176.44 -0.000252 0.24 -176.20
308. D(C 10,C 9,C 8,C 7) -53.74 -0.000104 0.08 -53.65
309. D(C 11,C 10,C 9,C 8) -165.84 -0.000887 0.94 -164.90
310. D(C 11,C 10,C 9,H 54) 73.64 -0.000462 0.49 74.14
311. D(C 35,C 10,C 9,H 55) 135.51 -0.000511 0.50 136.01
312. D(C 35,C 10,C 9,C 8) 13.26 -0.001044 0.99 14.25
313. D(C 11,C 10,C 9,H 55) -43.59 -0.000355 0.45 -43.14
314. D(C 35,C 10,C 9,H 54) -107.26 -0.000618 0.55 -106.72
315. D(C 37,C 11,C 10,C 35) -11.39 -0.001044 1.18 -10.22
316. D(C 37,C 11,C 10,C 9) 167.69 -0.001209 1.23 168.92
317. D(C 12,C 11,C 10,C 35) 176.29 0.000341 -0.32 175.97
318. D(C 12,C 11,C 10,C 9) -4.62 0.000176 -0.27 -4.89
319. D(H 57,C 12,C 11,C 37) 132.42 0.000322 -0.14 132.28
320. D(H 57,C 12,C 11,C 10) -55.37 -0.001217 1.45 -53.92
321. D(H 56,C 12,C 11,C 37) -113.38 0.000183 -0.07 -113.44
322. D(H 56,C 12,C 11,C 10) 58.83 -0.001357 1.52 60.35
323. D(C 13,C 12,C 11,C 37) 9.51 0.000031 0.05 9.57
324. D(C 13,C 12,C 11,C 10) -178.28 -0.001509 1.64 -176.64
325. D(H 59,C 13,C 12,H 56) -14.04 0.000297 -0.47 -14.51
326. D(H 58,C 13,C 12,H 57) -14.66 0.000358 -0.50 -15.16
327. D(H 58,C 13,C 12,H 56) -130.05 0.000234 -0.46 -130.51
328. D(H 58,C 13,C 12,C 11) 107.60 0.000550 -0.68 106.92
329. D(H 59,C 13,C 12,C 11) -136.38 0.000613 -0.69 -137.07
330. D(C 14,C 13,C 12,H 57) -136.99 0.000406 -0.51 -137.51
331. D(C 14,C 13,C 12,H 56) 107.61 0.000282 -0.47 107.14
332. D(H 59,C 13,C 12,H 57) 101.36 0.000421 -0.51 100.85
333. D(C 14,C 13,C 12,C 11) -14.73 0.000598 -0.70 -15.43
334. D(C 38,C 14,C 13,H 58) -112.16 -0.000806 0.95 -111.20
335. D(C 38,C 14,C 13,H 59) 133.50 -0.000767 0.93 134.43
336. D(C 15,C 14,C 13,H 58) 67.47 -0.000647 0.78 68.25
337. D(C 15,C 14,C 13,H 59) -46.87 -0.000608 0.75 -46.12
338. D(C 38,C 14,C 13,C 12) 11.31 -0.000766 0.91 12.22
339. D(C 15,C 14,C 13,C 12) -169.06 -0.000607 0.73 -168.32
340. D(H 60,C 15,C 14,C 38) 178.78 0.000001 0.01 178.79
341. D(H 60,C 15,C 14,C 13) -0.86 -0.000155 0.18 -0.68
342. D(C 16,C 15,C 14,C 38) -3.29 -0.000062 0.08 -3.21
343. D(C 16,C 15,C 14,C 13) 177.07 -0.000219 0.25 177.32
344. D(H 61,C 16,C 15,C 14) -176.94 -0.000060 0.08 -176.87
345. D(C 17,C 16,C 15,H 60) -179.34 -0.000017 0.04 -179.30
346. D(C 17,C 16,C 15,C 14) 2.73 0.000048 -0.04 2.70
347. D(H 61,C 16,C 15,H 60) 0.99 -0.000126 0.15 1.13
348. D(C 39,C 17,C 16,H 61) -178.65 0.000101 -0.12 -178.77
349. D(C 39,C 17,C 16,C 15) 1.68 -0.000008 -0.01 1.67
350. D(C 18,C 17,C 16,H 61) 4.32 0.000016 0.00 4.32
351. D(C 18,C 17,C 16,C 15) -175.36 -0.000093 0.11 -175.24
352. D(H 63,C 18,C 17,C 39) 158.77 -0.000129 0.22 158.99
353. D(H 62,C 18,C 17,C 39) -83.87 -0.000094 0.24 -83.63
354. D(H 62,C 18,C 17,C 16) 93.16 -0.000014 0.12 93.28
355. D(H 63,C 18,C 17,C 16) -24.20 -0.000049 0.10 -24.10
356. D(C 19,C 18,C 17,C 39) 36.36 0.000006 0.08 36.43
357. D(C 19,C 18,C 17,C 16) -146.60 0.000085 -0.05 -146.65
358. D(H 65,C 19,C 18,H 63) 65.91 0.000327 -0.47 65.44
359. D(H 65,C 19,C 18,C 17) -171.91 0.000160 -0.31 -172.22
360. D(H 64,C 19,C 18,H 63) -52.19 0.000308 -0.49 -52.68
361. D(H 64,C 19,C 18,H 62) -170.18 0.000290 -0.50 -170.69
362. D(H 64,C 19,C 18,C 17) 70.00 0.000142 -0.33 69.66
363. D(C 20,C 19,C 18,H 63) -171.46 0.000351 -0.49 -171.95
364. D(H 65,C 19,C 18,H 62) -52.08 0.000309 -0.48 -52.56
365. D(C 20,C 19,C 18,H 62) 70.55 0.000333 -0.50 70.05
366. D(C 20,C 19,C 18,C 17) -49.27 0.000184 -0.33 -49.60
367. D(C 40,C 20,C 19,H 65) 160.23 0.000015 0.21 160.44
368. D(C 40,C 20,C 19,H 64) -82.44 -0.000035 0.29 -82.16
369. D(C 40,C 20,C 19,C 18) 37.31 -0.000120 0.28 37.59
370. D(C 21,C 20,C 19,H 65) -22.60 -0.000028 0.25 -22.36
371. D(C 21,C 20,C 19,H 64) 94.72 -0.000077 0.32 95.04
372. D(C 21,C 20,C 19,C 18) -145.52 -0.000163 0.31 -145.21
373. D(C 22,C 21,C 20,C 19) -175.11 -0.000233 0.27 -174.84
374. D(H 66,C 21,C 20,C 40) -178.74 -0.000166 0.18 -178.56
375. D(H 66,C 21,C 20,C 19) 4.13 -0.000138 0.16 4.28
376. D(C 22,C 21,C 20,C 40) 2.02 -0.000262 0.29 2.32
377. D(C 42,C 22,C 21,H 66) -173.06 0.000268 -0.28 -173.34
378. D(C 42,C 22,C 21,C 20) 6.19 0.000364 -0.38 5.81
379. D(C 23,C 22,C 21,H 66) 7.48 0.000488 -0.55 6.93
380. D(C 23,C 22,C 21,C 20) -173.26 0.000584 -0.66 -173.92
381. D(H 67,C 23,C 22,C 42) -178.29 -0.000079 0.12 -178.18
382. D(H 67,C 23,C 22,C 21) 1.15 -0.000301 0.40 1.55
383. D(C 24,C 23,C 22,C 42) 0.95 -0.000406 0.44 1.39
384. D(C 24,C 23,C 22,C 21) -179.60 -0.000628 0.72 -178.89
385. D(C 29,C 24,C 23,H 67) -174.87 0.000234 -0.30 -175.16
386. D(C 29,C 24,C 23,C 22) 5.89 0.000561 -0.62 5.27
387. D(C 25,C 24,C 23,H 67) 5.06 0.000602 -0.73 4.34
388. D(C 25,C 24,C 23,C 22) -174.18 0.000929 -1.05 -175.23
389. D(H 68,C 25,C 24,C 29) 179.13 -0.000280 0.32 179.45
390. D(H 68,C 25,C 24,C 23) -0.80 -0.000647 0.75 -0.05
391. D(C 26,C 25,C 24,C 29) -0.60 -0.000456 0.47 -0.12
392. D(C 26,C 25,C 24,C 23) 179.47 -0.000823 0.91 180.38
393. D(H 69,C 26,C 25,H 68) 2.49 0.000403 -0.40 2.09
394. D(H 69,C 26,C 25,C 24) -177.79 0.000583 -0.56 -178.35
395. D(C 27,C 26,C 25,H 68) -176.16 0.000396 -0.43 -176.59
396. D(C 27,C 26,C 25,C 24) 3.56 0.000576 -0.59 2.97
397. D(C 28,C 27,C 26,H 69) 179.24 -0.000050 0.00 179.24
398. D(C 28,C 27,C 26,C 25) -2.08 -0.000038 0.03 -2.05
399. D(C 0,C 27,C 26,H 69) -5.53 -0.000071 0.17 -5.35
400. D(C 0,C 27,C 26,C 25) 173.15 -0.000060 0.20 173.35
401. D(C 28,C 27,C 0,H 43) 166.19 -0.000027 0.17 166.36
402. D(C 28,C 27,C 0,C 1) -12.10 -0.000201 0.14 -11.96
403. D(C 26,C 27,C 0,H 43) -9.02 0.000007 -0.00 -9.03
404. D(C 26,C 27,C 0,C 1) 172.69 -0.000166 -0.04 172.65
405. D(C 33,C 28,C 27,C 26) 172.04 0.000011 -0.06 171.97
406. D(C 33,C 28,C 27,C 0) -3.25 0.000062 -0.25 -3.49
407. D(C 29,C 28,C 27,C 26) -2.41 -0.000634 0.66 -1.75
408. D(C 29,C 28,C 27,C 0) -177.69 -0.000582 0.47 -177.22
409. D(C 30,C 29,C 28,C 33) 13.88 0.000523 -0.55 13.33
410. D(C 30,C 29,C 28,C 27) -171.63 0.001209 -1.29 -172.91
411. D(C 24,C 29,C 28,C 33) -169.21 0.000017 -0.01 -169.22
412. D(C 24,C 29,C 28,C 27) 5.29 0.000703 -0.75 4.54
413. D(C 30,C 29,C 24,C 25) 173.16 -0.000658 0.72 173.88
414. D(C 30,C 29,C 24,C 23) -6.91 -0.000304 0.30 -6.61
415. D(C 28,C 29,C 24,C 25) -3.76 -0.000159 0.18 -3.58
416. D(C 28,C 29,C 24,C 23) 176.17 0.000195 -0.24 175.93
417. D(C 42,C 30,C 29,C 28) 177.90 -0.000689 0.77 178.67
418. D(C 42,C 30,C 29,C 24) 1.03 -0.000144 0.21 1.24
419. D(C 31,C 30,C 29,C 28) 5.62 -0.000203 0.15 5.77
420. D(C 31,C 30,C 29,C 24) -171.25 0.000342 -0.41 -171.66
421. D(C 34,C 31,C 30,C 42) -4.70 -0.000077 0.05 -4.66
422. D(C 34,C 31,C 30,C 29) 167.50 -0.000634 0.69 168.19
423. D(C 32,C 31,C 30,C 42) 178.84 0.000230 -0.33 178.51
424. D(C 32,C 31,C 30,C 29) -8.97 -0.000327 0.32 -8.64
425. D(C 33,C 32,C 31,C 34) 176.15 0.000718 -0.71 175.44
426. D(C 33,C 32,C 31,C 30) -7.46 0.000318 -0.29 -7.76
427. D(C 5,C 32,C 31,C 34) -8.77 -0.001438 1.54 -7.23
428. D(C 5,C 32,C 31,C 30) 167.61 -0.001838 1.96 169.57
429. D(C 33,C 32,C 5,C 6) -167.16 0.002016 -1.88 -169.04
430. D(C 33,C 32,C 5,C 4) 1.87 -0.000440 0.85 2.71
431. D(C 31,C 32,C 5,C 6) 17.92 0.004309 -4.27 13.64
432. D(C 31,C 32,C 5,C 4) -173.06 0.001854 -1.55 -174.61
433. D(H 70,C 33,C 32,C 5) 94.09 0.002100 -2.25 91.84
434. D(C 28,C 33,C 32,C 31) 25.39 0.000266 -0.19 25.20
435. D(C 28,C 33,C 32,C 5) -149.55 0.002721 -2.75 -152.30
436. D(C 2,C 33,C 32,C 5) -25.25 0.001251 -1.51 -26.76
437. D(H 70,C 33,C 28,C 29) 88.56 -0.000205 0.18 88.74
438. D(H 70,C 33,C 28,C 27) -86.00 -0.000893 0.90 -85.10
439. D(C 32,C 33,C 28,C 29) -28.69 -0.000506 0.56 -28.12
440. D(C 32,C 33,C 28,C 27) 156.75 -0.001194 1.28 158.03
441. D(C 2,C 33,C 28,C 29) -152.64 0.000818 -0.67 -153.30
442. D(C 2,C 33,C 28,C 27) 32.80 0.000129 0.05 32.85
443. D(H 70,C 33,C 2,H 45) -174.93 -0.000315 0.46 -174.47
444. D(H 70,C 33,C 2,C 3) -59.32 -0.001044 1.03 -58.29
445. D(H 70,C 33,C 2,C 1) 68.63 -0.000026 0.10 68.73
446. D(C 32,C 33,C 2,H 45) -57.44 -0.000155 0.16 -57.27
447. D(C 32,C 33,C 2,C 3) 58.17 -0.000885 0.74 58.91
448. D(C 2,C 33,C 32,C 31) 149.68 -0.001205 1.05 150.74
449. D(C 32,C 33,C 2,C 1) -173.88 0.000133 -0.19 -174.07
450. D(C 28,C 33,C 2,H 45) 69.07 -0.000971 0.97 70.03
451. D(C 28,C 33,C 2,C 3) -175.32 -0.001700 1.54 -173.78
452. D(H 70,C 33,C 32,C 31) -90.97 -0.000355 0.31 -90.66
453. D(C 28,C 33,C 2,C 1) -47.37 -0.000682 0.61 -46.76
454. D(C 36,C 34,C 31,C 32) -176.97 -0.000112 0.19 -176.78
455. D(C 36,C 34,C 31,C 30) 6.56 0.000264 -0.21 6.35
456. D(C 35,C 34,C 31,C 32) 2.35 -0.000105 0.16 2.51
457. D(C 35,C 34,C 31,C 30) -174.12 0.000271 -0.24 -174.36
458. D(C 10,C 35,C 34,C 31) 177.75 0.000468 -0.35 177.41
459. D(C 6,C 35,C 34,C 36) 174.54 -0.000251 0.36 174.90
460. D(C 6,C 35,C 34,C 31) -4.79 -0.000263 0.39 -4.40
461. D(C 34,C 35,C 10,C 11) 10.34 0.000145 -0.24 10.09
462. D(C 34,C 35,C 10,C 9) -168.76 0.000301 -0.29 -169.05
463. D(C 6,C 35,C 10,C 11) -167.02 0.000954 -1.05 -168.07
464. D(C 6,C 35,C 10,C 9) 13.88 0.001110 -1.10 12.79
465. D(C 34,C 35,C 6,C 7) -174.93 0.000658 -0.71 -175.64
466. D(C 34,C 35,C 6,C 5) 14.08 0.002849 -3.03 11.05
467. D(C 10,C 35,C 6,C 7) 2.44 -0.000096 0.04 2.49
468. D(C 10,C 35,C 34,C 36) -2.91 0.000481 -0.38 -3.29
469. D(C 10,C 35,C 6,C 5) -168.54 0.002096 -2.27 -170.82
470. D(C 41,C 36,C 34,C 35) 176.73 -0.000543 0.48 177.21
471. D(C 41,C 36,C 34,C 31) -3.95 -0.000528 0.45 -3.50
472. D(C 37,C 36,C 34,C 35) -3.29 -0.000069 0.00 -3.29
473. D(C 37,C 36,C 34,C 31) 176.03 -0.000054 -0.03 176.00
474. D(C 38,C 37,C 36,C 34) 179.03 -0.000614 0.61 179.64
475. D(C 11,C 37,C 36,C 41) -177.66 -0.000482 0.51 -177.15
476. D(C 11,C 37,C 36,C 34) 2.36 -0.000957 0.99 3.35
477. D(C 38,C 37,C 11,C 12) 0.41 -0.000419 0.41 0.82
478. D(C 38,C 37,C 11,C 10) -171.64 0.001086 -1.19 -172.82
479. D(C 36,C 37,C 11,C 12) 177.05 -0.000027 0.02 177.07
480. D(C 38,C 37,C 36,C 41) -1.00 -0.000139 0.14 -0.86
481. D(C 36,C 37,C 11,C 10) 5.00 0.001478 -1.58 3.42
482. D(C 39,C 38,C 37,C 36) -2.03 0.000030 -0.05 -2.07
483. D(C 39,C 38,C 37,C 11) 174.61 0.000420 -0.44 174.17
484. D(C 14,C 38,C 37,C 36) 178.65 -0.000181 0.18 178.82
485. D(C 14,C 38,C 37,C 11) -4.72 0.000208 -0.21 -4.93
486. D(C 39,C 38,C 14,C 15) -0.52 0.000038 -0.08 -0.59
487. D(C 39,C 38,C 14,C 13) 179.11 0.000199 -0.25 178.85
488. D(C 37,C 38,C 14,C 15) 178.82 0.000248 -0.30 178.52
489. D(C 37,C 38,C 14,C 13) -1.56 0.000409 -0.48 -2.04
490. D(C 40,C 39,C 38,C 14) -175.81 0.000235 -0.23 -176.04
491. D(C 17,C 39,C 38,C 37) -174.48 -0.000200 0.25 -174.24
492. D(C 17,C 39,C 38,C 14) 4.86 0.000009 0.03 4.89
493. D(C 40,C 39,C 17,C 18) -7.70 -0.000169 0.15 -7.55
494. D(C 40,C 39,C 17,C 16) 175.22 -0.000248 0.27 175.50
495. D(C 38,C 39,C 17,C 18) 171.62 0.000054 -0.10 171.52
496. D(C 40,C 39,C 38,C 37) 4.84 0.000026 -0.01 4.83
497. D(C 38,C 39,C 17,C 16) -5.46 -0.000025 0.02 -5.44
498. D(C 41,C 40,C 20,C 21) -7.93 -0.000037 0.01 -7.92
499. D(C 41,C 40,C 20,C 19) 169.28 -0.000066 0.04 169.32
500. D(C 39,C 40,C 20,C 21) 174.06 0.000086 -0.13 173.92
501. D(C 39,C 40,C 20,C 19) -8.73 0.000056 -0.10 -8.83
502. D(C 41,C 40,C 39,C 38) -4.67 -0.000009 -0.01 -4.68
503. D(C 41,C 40,C 39,C 17) 174.65 0.000218 -0.27 174.39
504. D(C 20,C 40,C 39,C 38) 173.34 -0.000133 0.13 173.46
505. D(C 20,C 40,C 39,C 17) -7.34 0.000093 -0.13 -7.47
506. D(C 42,C 41,C 40,C 39) -176.54 0.000111 -0.08 -176.62
507. D(C 42,C 41,C 40,C 20) 5.44 0.000246 -0.22 5.22
508. D(C 36,C 41,C 40,C 39) 1.65 -0.000091 0.11 1.76
509. D(C 36,C 41,C 40,C 20) -176.37 0.000044 -0.04 -176.41
510. D(C 42,C 41,C 36,C 37) 179.40 -0.000008 0.01 179.40
511. D(C 42,C 41,C 36,C 34) -0.63 0.000465 -0.47 -1.09
512. D(C 40,C 41,C 36,C 37) 1.19 0.000176 -0.17 1.02
513. D(C 40,C 41,C 36,C 34) -178.84 0.000649 -0.64 -179.48
514. D(C 30,C 42,C 41,C 36) 2.44 -0.000269 0.31 2.75
515. D(C 22,C 42,C 41,C 40) 2.77 -0.000151 0.14 2.91
516. D(C 22,C 42,C 41,C 36) -175.45 0.000026 -0.04 -175.48
517. D(C 41,C 42,C 30,C 31) 0.25 0.000082 -0.11 0.14
518. D(C 41,C 42,C 30,C 29) -172.01 0.000644 -0.76 -172.77
519. D(C 22,C 42,C 30,C 31) 178.12 -0.000226 0.25 178.37
520. D(C 22,C 42,C 30,C 29) 5.86 0.000336 -0.40 5.46
521. D(C 41,C 42,C 22,C 23) 170.97 -0.000373 0.43 171.39
522. D(C 41,C 42,C 22,C 21) -8.50 -0.000154 0.16 -8.34
523. D(C 30,C 42,C 22,C 23) -6.95 -0.000083 0.09 -6.86
524. D(C 30,C 42,C 41,C 40) -179.34 -0.000447 0.49 -178.85
525. D(C 30,C 42,C 22,C 21) 173.59 0.000135 -0.19 173.40
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 53 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.894259 -2.330301 4.569340
C 5.803088 -2.014950 3.279198
C 6.965823 -1.390851 2.571904
C 6.964392 -1.550236 1.060905
C 7.992796 -0.602275 0.458780
C 9.309718 -0.584445 1.205962
C 10.447704 -0.106502 0.563472
C 10.449721 0.396039 -0.852464
C 11.142869 1.750605 -0.870523
C 12.613529 1.512220 -0.565705
C 12.781427 0.731442 0.710729
C 14.011559 0.676182 1.326969
C 15.182295 1.316042 0.632216
C 16.551343 1.171259 1.301029
C 16.536846 0.729002 2.734228
C 17.707673 0.816769 3.454494
C 17.750535 0.475539 4.802610
C 16.631099 -0.011327 5.433477
C 16.633340 -0.283214 6.909282
C 15.748480 -1.473844 7.254934
C 14.393615 -1.346650 6.624094
C 13.276192 -1.797706 7.250338
C 12.004179 -1.780387 6.618129
C 10.845716 -2.124005 7.297474
C 9.605031 -2.124618 6.656295
C 8.396429 -2.374603 7.346940
C 7.203780 -2.375264 6.689635
C 7.146822 -2.188244 5.290673
C 8.318221 -1.959835 4.590442
C 9.551628 -1.875507 5.255592
C 10.721430 -1.494250 4.554667
C 10.636018 -1.069916 3.182643
C 9.445014 -1.192748 2.462200
C 8.293380 -1.940167 3.087212
C 11.764407 -0.459807 2.586797
C 11.653518 0.068684 1.280367
C 13.002016 -0.385466 3.274211
C 14.133882 0.148067 2.636588
C 15.377442 0.224267 3.346673
C 15.444632 -0.196920 4.696066
C 14.301391 -0.791555 5.312847
C 13.093304 -0.865790 4.614210
C 11.932865 -1.390922 5.247320
H 5.050247 -2.727293 5.115447
H 4.892935 -2.164351 2.717099
H 6.971888 -0.315429 2.818344
H 5.970884 -1.366935 0.646640
H 7.248016 -2.575369 0.806917
H 7.595068 0.415990 0.423696
H 8.174838 -0.925319 -0.569477
H 9.452855 0.460179 -1.280406
H 11.036276 -0.300227 -1.461788
H 11.020888 2.257689 -1.828987
H 10.708337 2.383279 -0.092559
H 13.074604 0.958125 -1.392046
H 13.134848 2.469675 -0.492943
H 14.960410 2.381476 0.509875
H 15.236839 0.896570 -0.376844
H 17.165756 0.460470 0.738425
H 17.071384 2.132126 1.253047
H 18.601049 1.187667 2.971372
H 18.670084 0.601998 5.356467
H 16.256073 0.606794 7.426208
H 17.654653 -0.457322 7.254404
H 16.217799 -2.389456 6.876539
H 15.649912 -1.575271 8.337565
H 13.337211 -2.197934 8.253320
H 10.901032 -2.389854 8.344003
H 8.442462 -2.572167 8.408576
H 6.280234 -2.540451 7.226690
H 8.392702 -2.997985 2.781563
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.138536 -4.403630 8.634802
1 C 6.0000 0 12.011 10.966247 -3.807703 6.196787
2 C 6.0000 0 12.011 13.163497 -2.628327 4.860195
3 C 6.0000 0 12.011 13.160793 -2.929522 2.004819
4 C 6.0000 0 12.011 15.104195 -1.138134 0.866968
5 C 6.0000 0 12.011 17.592818 -1.104440 2.278939
6 C 6.0000 0 12.011 19.743299 -0.201260 1.064808
7 C 6.0000 0 12.011 19.747112 0.748406 -1.610923
8 C 6.0000 0 12.011 21.056970 3.308164 -1.645051
9 C 6.0000 0 12.011 23.836116 2.857681 -1.069028
10 C 6.0000 0 12.011 24.153397 1.382225 1.343082
11 C 6.0000 0 12.011 26.478009 1.277799 2.507608
12 C 6.0000 0 12.011 28.690380 2.486959 1.194716
13 C 6.0000 0 12.011 31.277506 2.213358 2.458589
14 C 6.0000 0 12.011 31.250111 1.377615 5.166942
15 C 6.0000 0 12.011 33.462652 1.543470 6.528048
16 C 6.0000 0 12.011 33.543649 0.898639 9.075617
17 C 6.0000 0 12.011 31.428222 -0.021405 10.267784
18 C 6.0000 0 12.011 31.432457 -0.535197 13.056651
19 C 6.0000 0 12.011 29.760314 -2.785161 13.709838
20 C 6.0000 0 12.011 27.199990 -2.544800 12.517724
21 C 6.0000 0 12.011 25.088367 -3.397171 13.701154
22 C 6.0000 0 12.011 22.684610 -3.364443 12.506451
23 C 6.0000 0 12.011 20.495433 -4.013787 13.790228
24 C 6.0000 0 12.011 18.150878 -4.014946 12.578574
25 C 6.0000 0 12.011 15.866952 -4.487350 13.883704
26 C 6.0000 0 12.011 13.613171 -4.488598 12.641578
27 C 6.0000 0 12.011 13.505536 -4.135182 9.997922
28 C 6.0000 0 12.011 15.719159 -3.703551 8.674679
29 C 6.0000 0 12.011 18.049960 -3.544194 9.931630
30 C 6.0000 0 12.011 20.260566 -2.823724 8.607073
31 C 6.0000 0 12.011 20.099162 -2.021848 6.014324
32 C 6.0000 0 12.011 17.848489 -2.253968 4.652884
33 C 6.0000 0 12.011 15.672217 -3.666384 5.833985
34 C 6.0000 0 12.011 22.231507 -0.868909 4.888337
35 C 6.0000 0 12.011 22.021958 0.129793 2.419543
36 C 6.0000 0 12.011 24.570250 -0.728425 6.187362
37 C 6.0000 0 12.011 26.709165 0.279807 4.982429
38 C 6.0000 0 12.011 29.059155 0.423804 6.324296
39 C 6.0000 0 12.011 29.186125 -0.372126 8.874278
40 C 6.0000 0 12.011 27.025713 -1.495821 10.039826
41 C 6.0000 0 12.011 24.742759 -1.636106 8.719592
42 C 6.0000 0 12.011 22.549846 -2.628462 9.915998
43 H 1.0000 0 1.008 9.543583 -5.153837 9.666794
44 H 1.0000 0 1.008 9.246307 -4.090031 5.134574
45 H 1.0000 0 1.008 13.174960 -0.596075 5.325899
46 H 1.0000 0 1.008 11.283335 -2.583133 1.221972
47 H 1.0000 0 1.008 13.696765 -4.866742 1.524852
48 H 1.0000 0 1.008 14.352598 0.786108 0.800669
49 H 1.0000 0 1.008 15.448206 -1.748599 -1.076155
50 H 1.0000 0 1.008 17.863307 0.869612 -2.419616
51 H 1.0000 0 1.008 20.855539 -0.567347 -2.762378
52 H 1.0000 0 1.008 20.826459 4.266413 -3.456284
53 H 1.0000 0 1.008 20.235824 4.503744 -0.174912
54 H 1.0000 0 1.008 24.707422 1.810594 -2.630585
55 H 1.0000 0 1.008 24.821265 4.667010 -0.931527
56 H 1.0000 0 1.008 28.271078 4.500338 0.963524
57 H 1.0000 0 1.008 28.793453 1.694271 -0.712131
58 H 1.0000 0 1.008 32.438577 0.870163 1.395422
59 H 1.0000 0 1.008 32.260240 4.029134 2.367916
60 H 1.0000 0 1.008 35.150888 2.244365 5.615079
61 H 1.0000 0 1.008 35.281346 1.137610 10.122256
62 H 1.0000 0 1.008 30.719527 1.146675 14.033500
63 H 1.0000 0 1.008 33.362458 -0.864213 13.708837
64 H 1.0000 0 1.008 30.647199 -4.515418 12.994776
65 H 1.0000 0 1.008 29.574047 -2.976832 15.755714
66 H 1.0000 0 1.008 25.203677 -4.153492 15.596514
67 H 1.0000 0 1.008 20.599964 -4.516170 15.767881
68 H 1.0000 0 1.008 15.953942 -4.860690 15.889907
69 H 1.0000 0 1.008 11.867923 -4.800757 13.656464
70 H 1.0000 0 1.008 15.859908 -5.665370 5.256392
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:54.783
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.15403180027309
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5003961 -0.108500E+03 0.113E-01 1.49 0.0 T
2 -108.5003994 -0.331464E-05 0.667E-02 1.49 1.0 T
3 -108.5003751 0.243394E-04 0.171E-02 1.49 1.0 T
4 -108.5004013 -0.262435E-04 0.313E-03 1.49 3.8 T
5 -108.5004019 -0.629614E-06 0.125E-03 1.49 9.5 T
6 -108.5004020 -0.387713E-07 0.710E-04 1.49 16.7 T
7 -108.5004020 -0.167608E-07 0.256E-04 1.49 46.3 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6498145 -17.6824
... ... ... ...
94 2.0000 -0.3838545 -10.4452
95 2.0000 -0.3819560 -10.3936
96 2.0000 -0.3813647 -10.3775
97 2.0000 -0.3716653 -10.1135
98 2.0000 -0.3662981 -9.9675
99 2.0000 -0.3621568 -9.8548
100 2.0000 -0.3344481 -9.1008 (HOMO)
101 -0.2797447 -7.6122 (LUMO)
102 -0.2453649 -6.6767
103 -0.2394375 -6.5154
104 -0.2284746 -6.2171
105 -0.2190928 -5.9618
... ... ...
200 0.7594519 20.6657
-------------------------------------------------------------
HL-Gap 0.0547035 Eh 1.4886 eV
Fermi-level -0.3070964 Eh -8.3565 eV
SCC (total) 0 d, 0 h, 0 min, 0.142 sec
SCC setup ... 0 min, 0.001 sec ( 0.438%)
Dispersion ... 0 min, 0.002 sec ( 1.147%)
classical contributions ... 0 min, 0.000 sec ( 0.254%)
integral evaluation ... 0 min, 0.020 sec ( 14.291%)
iterations ... 0 min, 0.043 sec ( 30.484%)
molecular gradient ... 0 min, 0.075 sec ( 52.753%)
printout ... 0 min, 0.001 sec ( 0.623%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.571307381367 Eh ::
:: gradient norm 0.029272330668 Eh/a0 ::
:: HOMO-LUMO gap 1.488557247398 eV ::
::.................................................::
:: SCC energy -108.500401999964 Eh ::
:: -> isotropic ES 0.005602355493 Eh ::
:: -> anisotropic ES 0.012076081739 Eh ::
:: -> anisotropic XC 0.046811812780 Eh ::
:: -> dispersion -0.113163861619 Eh ::
:: repulsion energy 1.929342504490 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.571307381367 Eh |
| GRADIENT NORM 0.029272330668 Eh/α |
| HOMO-LUMO GAP 1.488557247398 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:54.954
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.172 sec
* cpu-time: 0 d, 0 h, 0 min, 0.171 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.142 sec
* cpu-time: 0 d, 0 h, 0 min, 0.142 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.571307381370
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.571307381 Eh
Current gradient norm .... 0.029272331 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 .... 0.858703834
Lowest eigenvalues of augmented Hessian:
-0.007077679 0.006262196 0.012955856 0.014260824 0.015370751
Length of the computed step .... 0.596797347
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.007078
iter: 1 x= -0.014241 g= 37.155539 f(x)= 0.266167
iter: 2 x= -0.021274 g= 14.191845 f(x)= 0.099813
iter: 3 x= -0.025456 g= 6.999546 f(x)= 0.029270
iter: 4 x= -0.026403 g= 4.929436 f(x)= 0.004668
iter: 5 x= -0.026440 g= 4.578564 f(x)= 0.000169
iter: 6 x= -0.026440 g= 4.565586 f(x)= 0.000000
iter: 7 x= -0.026440 g= 4.565568 f(x)= 0.000000
iter: 8 x= -0.026440 g= 4.565568 f(x)= 0.000000
The output lambda is .... -0.026440 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0322357840 RMS(Int)= 0.2741496137
Iter 1: RMS(Cart)= 0.0006995201 RMS(Int)= 0.0001912987
Iter 2: RMS(Cart)= 0.0000192137 RMS(Int)= 0.0000093893
Iter 3: RMS(Cart)= 0.0000010078 RMS(Int)= 0.0000002646
Iter 4: RMS(Cart)= 0.0000000346 RMS(Int)= 0.0000000159
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0043729477 0.0000050000 NO
RMS gradient 0.0005524826 0.0001000000 NO
MAX gradient 0.0036645059 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0880445403 0.0040000000 NO
........................................................
Max(Bonds) 0.0026 Max(Angles) 0.92
Max(Dihed) 5.04 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) 1.3312 -0.000269 0.0004 1.3317
2. B(C 2,C 1) 1.4972 -0.000219 0.0013 1.4985
3. B(C 3,C 2) 1.5194 -0.000250 0.0010 1.5204
4. B(C 4,C 3) 1.5228 -0.000261 0.0012 1.5239
5. B(C 5,C 4) 1.5142 -0.000309 -0.0016 1.5126
6. B(C 6,C 5) 1.3915 0.001235 0.0013 1.3928
7. B(C 7,C 6) 1.5025 -0.000559 0.0005 1.5030
8. B(C 8,C 7) 1.5217 -0.000024 0.0001 1.5218
9. B(C 9,C 8) 1.5207 -0.000197 0.0001 1.5208
10. B(C 10,C 9) 1.5057 -0.000163 0.0000 1.5057
11. B(C 11,C 10) 1.3770 0.000719 -0.0012 1.3757
12. B(C 12,C 11) 1.5042 -0.000194 0.0004 1.5046
13. B(C 13,C 12) 1.5305 -0.000039 0.0000 1.5306
14. B(C 14,C 13) 1.5000 0.000048 -0.0002 1.4997
15. B(C 15,C 14) 1.3774 0.000111 -0.0003 1.3772
16. B(C 16,C 15) 1.3913 -0.000130 0.0003 1.3916
17. B(C 17,C 16) 1.3741 0.000042 -0.0002 1.3739
18. B(C 18,C 17) 1.5006 0.000041 -0.0001 1.5005
19. B(C 19,C 18) 1.5232 0.000096 -0.0002 1.5230
20. B(C 20,C 19) 1.4999 -0.000027 0.0001 1.5001
21. B(C 21,C 20) 1.3580 0.000053 -0.0000 1.3580
22. B(C 22,C 21) 1.4206 -0.000048 0.0000 1.4206
23. B(C 23,C 22) 1.3862 0.000003 0.0001 1.3863
24. B(C 24,C 23) 1.3966 -0.000013 0.0002 1.3967
25. B(C 25,C 24) 1.4143 -0.000185 0.0002 1.4145
26. B(C 26,C 25) 1.3618 -0.000319 0.0007 1.3625
27. B(C 27,C 26) 1.4126 0.000138 -0.0006 1.4120
28. B(C 27,C 0) 1.4524 -0.000073 -0.0004 1.4520
29. B(C 28,C 27) 1.3837 0.000149 0.0000 1.3838
30. B(C 29,C 28) 1.4039 -0.000400 -0.0003 1.4036
31. B(C 29,C 24) 1.4237 0.000228 -0.0003 1.4234
32. B(C 30,C 29) 1.4160 0.000170 0.0002 1.4162
33. B(C 31,C 30) 1.4387 -0.000684 -0.0003 1.4383
34. B(C 32,C 31) 1.3974 0.000745 -0.0008 1.3966
35. B(C 32,C 5) 1.4023 -0.000660 -0.0026 1.3997
36. B(C 33,C 32) 1.5085 0.000214 -0.0003 1.5082
37. B(C 33,C 28) 1.5036 0.000489 -0.0016 1.5020
38. B(C 33,C 2) 1.5263 0.000193 0.0000 1.5264
39. B(C 34,C 31) 1.4144 -0.001070 0.0006 1.4150
40. B(C 35,C 34) 1.4136 0.000340 0.0005 1.4142
41. B(C 35,C 10) 1.4269 -0.000181 0.0017 1.4285
42. B(C 35,C 6) 1.4137 0.000063 -0.0024 1.4113
43. B(C 36,C 34) 1.4177 -0.000252 0.0004 1.4180
44. B(C 37,C 36) 1.4044 0.000002 -0.0002 1.4042
45. B(C 37,C 11) 1.4174 -0.000336 0.0003 1.4177
46. B(C 38,C 37) 1.4340 0.000224 -0.0007 1.4334
47. B(C 38,C 14) 1.4050 -0.000272 0.0004 1.4055
48. B(C 39,C 38) 1.4152 0.000233 -0.0005 1.4147
49. B(C 39,C 17) 1.4092 -0.000144 0.0005 1.4097
50. B(C 40,C 39) 1.4286 -0.000048 -0.0002 1.4284
51. B(C 40,C 20) 1.4269 0.000012 -0.0001 1.4267
52. B(C 41,C 40) 1.3975 0.000085 0.0005 1.3980
53. B(C 41,C 36) 1.4264 0.000025 0.0002 1.4266
54. B(C 42,C 41) 1.4224 -0.000177 -0.0000 1.4224
55. B(C 42,C 30) 1.3993 0.000268 -0.0002 1.3991
56. B(C 42,C 22) 1.4268 -0.000049 0.0002 1.4270
57. B(H 43,C 0) 1.0808 0.000016 0.0001 1.0810
58. B(H 44,C 1) 1.0801 0.000004 0.0001 1.0802
59. B(H 45,C 2) 1.1033 0.000153 -0.0006 1.1028
60. B(H 46,C 3) 1.0919 -0.000011 -0.0001 1.0918
61. B(H 47,C 3) 1.0935 0.000016 0.0001 1.0937
62. B(H 48,C 4) 1.0937 -0.000224 0.0015 1.0953
63. B(H 49,C 4) 1.0931 0.000386 -0.0009 1.0922
64. B(H 50,C 7) 1.0867 0.000119 -0.0004 1.0864
65. B(H 51,C 7) 1.0955 -0.000010 0.0006 1.0961
66. B(H 52,C 8) 1.0912 -0.000019 -0.0001 1.0911
67. B(H 53,C 8) 1.0929 0.000072 -0.0000 1.0928
68. B(H 54,C 9) 1.0966 0.000024 -0.0003 1.0963
69. B(H 55,C 9) 1.0926 0.000049 0.0000 1.0926
70. B(H 56,C 12) 1.0951 -0.000011 0.0001 1.0952
71. B(H 57,C 12) 1.0941 0.000018 -0.0000 1.0941
72. B(H 58,C 13) 1.0951 -0.000029 0.0000 1.0951
73. B(H 59,C 13) 1.0936 0.000003 0.0000 1.0936
74. B(H 60,C 15) 1.0812 0.000009 -0.0000 1.0812
75. B(H 61,C 16) 1.0809 0.000007 0.0000 1.0809
76. B(H 62,C 18) 1.0962 -0.000026 0.0001 1.0963
77. B(H 63,C 18) 1.0920 -0.000026 -0.0000 1.0920
78. B(H 64,C 19) 1.0963 0.000003 -0.0000 1.0962
79. B(H 65,C 19) 1.0918 -0.000023 0.0000 1.0918
80. B(H 66,C 21) 1.0816 0.000005 0.0000 1.0816
81. B(H 67,C 23) 1.0812 0.000007 -0.0000 1.0812
82. B(H 68,C 25) 1.0808 0.000048 -0.0001 1.0808
83. B(H 69,C 26) 1.0810 0.000012 0.0001 1.0811
84. B(H 70,C 33) 1.1056 -0.000124 0.0005 1.1061
85. A(C 1,C 0,C 27) 121.15 -0.000011 0.15 121.29
86. A(C 27,C 0,H 43) 117.29 -0.000104 -0.04 117.25
87. A(C 1,C 0,H 43) 121.55 0.000115 -0.11 121.44
88. A(C 0,C 1,C 2) 120.22 -0.000286 0.28 120.51
89. A(C 0,C 1,H 44) 121.96 0.000087 -0.10 121.85
90. A(C 2,C 1,H 44) 117.79 0.000199 -0.19 117.60
91. A(C 33,C 2,H 45) 105.70 -0.000765 0.92 106.62
92. A(C 3,C 2,C 33) 107.39 -0.000109 -0.22 107.16
93. A(C 1,C 2,H 45) 107.76 -0.000139 0.08 107.84
94. A(C 1,C 2,C 33) 111.47 0.000440 -0.33 111.14
95. A(C 1,C 2,C 3) 115.17 0.000443 -0.39 114.78
96. A(C 3,C 2,H 45) 108.93 0.000018 0.11 109.04
97. A(C 2,C 3,C 4) 109.10 -0.000293 0.19 109.30
98. A(C 4,C 3,H 46) 111.10 0.000466 -0.43 110.67
99. A(C 2,C 3,H 47) 109.21 0.000481 -0.35 108.87
100. A(C 4,C 3,H 47) 108.46 -0.000358 0.40 108.86
101. A(C 2,C 3,H 46) 111.13 -0.000251 0.22 111.36
102. A(H 46,C 3,H 47) 107.77 -0.000039 -0.04 107.73
103. A(C 3,C 4,H 48) 110.28 0.000747 -0.67 109.61
104. A(C 3,C 4,H 49) 107.49 -0.000790 0.58 108.06
105. A(C 5,C 4,H 48) 108.73 0.000621 -0.83 107.90
106. A(C 3,C 4,C 5) 113.55 -0.000095 0.37 113.92
107. A(H 48,C 4,H 49) 107.79 0.000170 -0.10 107.69
108. A(C 5,C 4,H 49) 108.83 -0.000677 0.71 109.54
109. A(C 4,C 5,C 6) 119.17 0.000036 -0.05 119.12
110. A(C 4,C 5,C 32) 121.39 0.000203 0.11 121.50
111. A(C 6,C 5,C 32) 118.93 -0.000485 0.34 119.27
112. A(C 7,C 6,C 35) 115.80 -0.000244 0.51 116.31
113. A(C 5,C 6,C 35) 120.40 -0.000619 0.42 120.81
114. A(C 5,C 6,C 7) 123.44 0.000666 -0.60 122.84
115. A(C 6,C 7,H 51) 108.20 0.000135 -0.17 108.03
116. A(C 8,C 7,H 50) 111.14 -0.000123 -0.04 111.10
117. A(C 6,C 7,H 50) 112.93 -0.000280 0.02 112.95
118. A(C 6,C 7,C 8) 108.03 -0.000004 0.31 108.34
119. A(H 50,C 7,H 51) 108.04 0.000077 -0.04 108.00
120. A(C 8,C 7,H 51) 108.38 0.000222 -0.11 108.27
121. A(C 7,C 8,C 9) 107.37 -0.000371 0.29 107.67
122. A(C 9,C 8,H 52) 110.92 -0.000038 0.04 110.96
123. A(C 7,C 8,H 52) 111.91 0.000395 -0.34 111.57
124. A(C 9,C 8,H 53) 109.43 0.000278 -0.20 109.23
125. A(H 52,C 8,H 53) 108.17 -0.000137 0.05 108.22
126. A(C 7,C 8,H 53) 109.01 -0.000123 0.16 109.17
127. A(C 8,C 9,H 55) 109.72 0.000112 -0.16 109.56
128. A(C 10,C 9,H 55) 110.17 0.000425 -0.39 109.78
129. A(C 8,C 9,C 10) 111.04 -0.000148 0.09 111.13
130. A(C 10,C 9,H 54) 109.26 -0.000333 0.30 109.57
131. A(C 8,C 9,H 54) 109.56 0.000054 0.10 109.66
132. A(H 54,C 9,H 55) 107.00 -0.000111 0.07 107.07
133. A(C 11,C 10,C 35) 120.59 0.000114 0.07 120.66
134. A(C 9,C 10,C 35) 119.42 0.000198 0.10 119.52
135. A(C 9,C 10,C 11) 119.99 -0.000312 -0.18 119.81
136. A(C 10,C 11,C 37) 120.37 -0.000373 0.21 120.58
137. A(C 12,C 11,C 37) 121.20 0.000401 -0.16 121.04
138. A(C 10,C 11,C 12) 118.13 -0.000125 0.12 118.26
139. A(H 56,C 12,H 57) 106.26 -0.000043 0.02 106.28
140. A(C 13,C 12,H 57) 108.79 0.000229 -0.09 108.70
141. A(C 11,C 12,C 13) 117.01 -0.000062 -0.05 116.96
142. A(C 11,C 12,H 57) 107.56 -0.000038 -0.02 107.54
143. A(C 13,C 12,H 56) 108.79 0.000014 0.01 108.79
144. A(C 11,C 12,H 56) 107.92 -0.000103 0.14 108.06
145. A(C 12,C 13,C 14) 115.90 -0.000111 -0.01 115.89
146. A(H 58,C 13,H 59) 106.32 -0.000029 0.02 106.33
147. A(C 12,C 13,H 59) 108.85 0.000071 0.02 108.86
148. A(C 14,C 13,H 59) 107.79 0.000000 0.00 107.79
149. A(C 14,C 13,H 58) 107.75 -0.000011 0.03 107.79
150. A(C 12,C 13,H 58) 109.80 0.000083 -0.06 109.74
151. A(C 13,C 14,C 15) 118.21 -0.000159 0.11 118.32
152. A(C 15,C 14,C 38) 119.76 -0.000022 0.01 119.77
153. A(C 13,C 14,C 38) 122.03 0.000182 -0.12 121.91
154. A(C 14,C 15,C 16) 121.15 0.000104 -0.02 121.12
155. A(C 16,C 15,H 60) 119.45 -0.000026 -0.01 119.44
156. A(C 14,C 15,H 60) 119.38 -0.000080 0.03 119.41
157. A(C 15,C 16,H 61) 119.61 0.000001 -0.01 119.60
158. A(C 17,C 16,H 61) 119.95 0.000027 -0.00 119.95
159. A(C 15,C 16,C 17) 120.44 -0.000027 0.01 120.45
160. A(C 18,C 17,C 39) 119.47 0.000018 -0.09 119.38
161. A(C 16,C 17,C 39) 119.49 -0.000100 0.02 119.51
162. A(C 16,C 17,C 18) 120.96 0.000086 0.06 121.03
163. A(C 19,C 18,H 62) 109.13 -0.000011 -0.05 109.08
164. A(C 19,C 18,H 63) 110.30 -0.000004 0.06 110.36
165. A(H 62,C 18,H 63) 107.60 0.000018 0.01 107.60
166. A(C 17,C 18,H 63) 109.94 -0.000084 0.09 110.03
167. A(C 17,C 18,H 62) 108.43 0.000114 -0.08 108.35
168. A(C 17,C 18,C 19) 111.34 -0.000028 -0.03 111.31
169. A(C 20,C 19,H 65) 110.08 -0.000105 0.08 110.16
170. A(C 20,C 19,H 64) 108.20 0.000036 0.00 108.21
171. A(C 18,C 19,C 20) 111.29 0.000078 -0.11 111.18
172. A(C 18,C 19,H 64) 109.02 -0.000122 0.03 109.05
173. A(H 64,C 19,H 65) 107.66 0.000023 0.01 107.67
174. A(C 18,C 19,H 65) 110.49 0.000085 -0.01 110.48
175. A(C 19,C 20,C 21) 121.41 0.000181 0.04 121.45
176. A(C 21,C 20,C 40) 119.99 -0.000124 0.07 120.06
177. A(C 19,C 20,C 40) 118.55 -0.000057 -0.12 118.43
178. A(C 20,C 21,C 22) 121.84 0.000067 -0.01 121.83
179. A(C 22,C 21,H 66) 117.89 -0.000178 0.05 117.94
180. A(C 20,C 21,H 66) 120.27 0.000112 -0.04 120.23
181. A(C 21,C 22,C 23) 121.82 -0.000094 0.08 121.89
182. A(C 23,C 22,C 42) 119.78 0.000053 -0.02 119.77
183. A(C 21,C 22,C 42) 118.40 0.000041 -0.06 118.34
184. A(C 22,C 23,C 24) 121.17 -0.000094 0.06 121.23
185. A(C 24,C 23,H 67) 119.32 0.000073 -0.04 119.28
186. A(C 22,C 23,H 67) 119.51 0.000020 -0.02 119.49
187. A(C 23,C 24,C 29) 119.01 0.000056 0.01 119.02
188. A(C 23,C 24,C 25) 122.35 -0.000213 0.08 122.43
189. A(C 25,C 24,C 29) 118.64 0.000159 -0.08 118.56
190. A(C 24,C 25,C 26) 120.85 0.000056 -0.00 120.85
191. A(C 26,C 25,H 68) 120.75 0.000097 -0.05 120.71
192. A(C 24,C 25,H 68) 118.40 -0.000151 0.05 118.44
193. A(C 25,C 26,C 27) 120.88 -0.000103 0.05 120.93
194. A(C 27,C 26,H 69) 118.54 -0.000065 0.02 118.57
195. A(C 25,C 26,H 69) 120.56 0.000167 -0.07 120.49
196. A(C 26,C 27,C 28) 119.27 -0.000040 -0.00 119.27
197. A(C 0,C 27,C 28) 119.66 0.000259 -0.14 119.52
198. A(C 0,C 27,C 26) 120.91 -0.000229 0.17 121.08
199. A(C 29,C 28,C 33) 119.17 0.000037 0.09 119.26
200. A(C 27,C 28,C 33) 119.61 -0.000140 -0.10 119.51
201. A(C 27,C 28,C 29) 120.93 0.000145 -0.04 120.89
202. A(C 28,C 29,C 30) 120.49 0.000171 -0.07 120.42
203. A(C 24,C 29,C 30) 120.21 0.000069 -0.04 120.17
204. A(C 24,C 29,C 28) 119.25 -0.000254 0.14 119.39
205. A(C 31,C 30,C 42) 120.11 0.000298 -0.10 120.01
206. A(C 29,C 30,C 42) 119.35 -0.000304 0.10 119.45
207. A(C 29,C 30,C 31) 120.16 -0.000049 0.10 120.26
208. A(C 32,C 31,C 34) 120.05 0.000153 -0.19 119.86
209. A(C 30,C 31,C 34) 118.79 -0.000233 0.22 119.02
210. A(C 30,C 31,C 32) 121.09 0.000064 -0.01 121.08
211. A(C 31,C 32,C 33) 118.73 -0.000048 -0.04 118.68
212. A(C 5,C 32,C 33) 120.83 -0.000078 -0.44 120.39
213. A(C 5,C 32,C 31) 120.40 0.000057 0.70 121.09
214. A(C 28,C 33,C 32) 114.09 -0.000352 0.17 114.26
215. A(C 2,C 33,C 32) 110.23 0.000005 0.37 110.60
216. A(C 2,C 33,C 28) 110.89 -0.000547 0.52 111.41
217. A(C 32,C 33,H 70) 106.91 0.000160 -0.24 106.68
218. A(C 28,C 33,H 70) 105.21 0.000344 -0.27 104.94
219. A(C 2,C 33,H 70) 109.22 0.000478 -0.64 108.57
220. A(C 35,C 34,C 36) 119.80 -0.000155 0.17 119.97
221. A(C 31,C 34,C 36) 120.98 0.000328 -0.15 120.84
222. A(C 31,C 34,C 35) 119.21 -0.000173 -0.02 119.19
223. A(C 10,C 35,C 34) 118.72 -0.000032 -0.21 118.51
224. A(C 6,C 35,C 34) 119.29 0.000272 0.34 119.63
225. A(C 6,C 35,C 10) 121.96 -0.000256 -0.10 121.87
226. A(C 37,C 36,C 41) 120.19 -0.000340 0.10 120.29
227. A(C 34,C 36,C 41) 119.59 0.000149 -0.07 119.51
228. A(C 34,C 36,C 37) 120.22 0.000193 -0.02 120.20
229. A(C 36,C 37,C 38) 119.62 0.000140 -0.05 119.57
230. A(C 11,C 37,C 38) 120.83 -0.000316 0.14 120.97
231. A(C 11,C 37,C 36) 119.44 0.000191 -0.10 119.34
232. A(C 37,C 38,C 39) 119.83 0.000057 0.01 119.84
233. A(C 14,C 38,C 39) 118.91 -0.000100 0.03 118.94
234. A(C 14,C 38,C 37) 121.25 0.000045 -0.04 121.21
235. A(C 38,C 39,C 40) 119.84 -0.000170 0.06 119.89
236. A(C 17,C 39,C 40) 120.17 0.000030 -0.02 120.16
237. A(C 17,C 39,C 38) 119.98 0.000142 -0.04 119.94
238. A(C 39,C 40,C 41) 119.87 -0.000025 -0.03 119.85
239. A(C 20,C 40,C 41) 119.64 -0.000037 -0.02 119.63
240. A(C 20,C 40,C 39) 120.46 0.000060 0.05 120.51
241. A(C 40,C 41,C 42) 120.16 0.000127 -0.08 120.08
242. A(C 36,C 41,C 42) 119.36 -0.000465 0.17 119.52
243. A(C 36,C 41,C 40) 120.47 0.000336 -0.09 120.38
244. A(C 30,C 42,C 41) 120.88 -0.000081 -0.07 120.81
245. A(C 22,C 42,C 41) 119.18 -0.000101 0.12 119.30
246. A(C 22,C 42,C 30) 119.91 0.000176 -0.04 119.87
247. D(C 2,C 1,C 0,C 27) -5.40 -0.000267 0.53 -4.87
248. D(H 44,C 1,C 0,C 27) 176.71 -0.000269 0.70 177.41
249. D(H 44,C 1,C 0,H 43) -1.56 -0.000237 0.43 -1.13
250. D(C 2,C 1,C 0,H 43) 176.33 -0.000235 0.26 176.59
251. D(C 3,C 2,C 1,H 44) -24.06 0.001214 -2.04 -26.10
252. D(C 33,C 2,C 1,C 0) 35.31 0.000665 -0.97 34.33
253. D(C 33,C 2,C 1,H 44) -146.71 0.000665 -1.14 -147.85
254. D(H 45,C 2,C 1,H 44) 97.74 0.001429 -2.11 95.63
255. D(H 45,C 2,C 1,C 0) -80.24 0.001429 -1.94 -82.18
256. D(C 3,C 2,C 1,C 0) 157.96 0.001215 -1.88 156.09
257. D(H 46,C 3,C 2,C 33) 168.47 -0.000716 1.21 169.68
258. D(C 4,C 3,C 2,C 33) -68.69 -0.000495 0.95 -67.74
259. D(C 4,C 3,C 2,C 1) 166.50 -0.001300 1.87 168.37
260. D(H 47,C 3,C 2,C 33) 49.70 -0.000819 1.35 51.05
261. D(H 46,C 3,C 2,C 1) 43.66 -0.001521 2.14 45.79
262. D(H 47,C 3,C 2,H 45) 163.72 -0.001759 2.36 166.08
263. D(C 4,C 3,C 2,H 45) 45.33 -0.001436 1.96 47.29
264. D(H 47,C 3,C 2,C 1) -75.11 -0.001623 2.28 -72.84
265. D(H 46,C 3,C 2,H 45) -77.51 -0.001657 2.22 -75.29
266. D(H 48,C 4,C 3,C 2) -78.36 -0.000462 0.39 -77.97
267. D(C 5,C 4,C 3,C 2) 43.96 0.000839 -0.93 43.03
268. D(H 48,C 4,C 3,H 47) 162.78 -0.000666 0.47 163.25
269. D(H 49,C 4,C 3,C 2) 164.39 -0.000616 0.54 164.93
270. D(H 49,C 4,C 3,H 46) -72.75 -0.000825 0.67 -72.08
271. D(H 49,C 4,C 3,H 47) 45.53 -0.000820 0.62 46.14
272. D(C 5,C 4,C 3,H 46) 166.82 0.000631 -0.80 166.02
273. D(C 5,C 4,C 3,H 47) -74.91 0.000635 -0.85 -75.76
274. D(H 48,C 4,C 3,H 46) 44.51 -0.000671 0.52 45.03
275. D(C 6,C 5,C 4,H 48) -76.45 -0.000980 1.87 -74.58
276. D(C 6,C 5,C 4,H 49) 40.71 -0.000808 1.69 42.41
277. D(C 6,C 5,C 4,C 3) 160.38 -0.002340 3.10 163.48
278. D(C 32,C 5,C 4,H 48) 111.81 0.001052 -1.04 110.78
279. D(C 32,C 5,C 4,H 49) -131.02 0.001224 -1.21 -132.24
280. D(C 32,C 5,C 4,C 3) -11.35 -0.000308 0.19 -11.16
281. D(C 35,C 6,C 5,C 4) 172.59 -0.001739 2.24 174.83
282. D(C 35,C 6,C 5,C 32) -15.47 -0.003665 5.04 -10.43
283. D(C 7,C 6,C 5,C 4) -0.27 0.000238 -0.51 -0.78
284. D(C 7,C 6,C 5,C 32) 171.67 -0.001687 2.29 173.97
285. D(H 51,C 7,C 6,C 35) 74.27 -0.000386 0.99 75.26
286. D(H 50,C 7,C 6,C 5) 6.96 -0.002295 3.46 10.42
287. D(C 8,C 7,C 6,C 35) -42.86 -0.000719 1.04 -41.82
288. D(C 8,C 7,C 6,C 5) 130.30 -0.002641 3.66 133.96
289. D(H 51,C 7,C 6,C 5) -112.57 -0.002309 3.61 -108.96
290. D(H 50,C 7,C 6,C 35) -166.19 -0.000372 0.84 -165.35
291. D(H 53,C 8,C 7,H 51) -166.96 0.000489 -1.03 -167.99
292. D(H 53,C 8,C 7,H 50) 74.47 0.000329 -0.90 73.58
293. D(H 52,C 8,C 7,H 51) 73.44 0.000494 -0.99 72.45
294. D(H 52,C 8,C 7,C 6) -169.55 0.000770 -1.07 -170.62
295. D(H 52,C 8,C 7,H 50) -45.14 0.000334 -0.85 -45.98
296. D(C 9,C 8,C 7,H 51) -48.51 0.000545 -1.02 -49.52
297. D(H 53,C 8,C 7,C 6) -49.94 0.000765 -1.12 -51.06
298. D(C 9,C 8,C 7,H 50) -167.08 0.000385 -0.88 -167.96
299. D(C 9,C 8,C 7,C 6) 68.51 0.000821 -1.11 67.40
300. D(H 55,C 9,C 8,H 53) -57.48 -0.000643 0.78 -56.70
301. D(H 55,C 9,C 8,C 7) -175.67 -0.000438 0.53 -175.14
302. D(H 55,C 9,C 8,H 52) 61.78 -0.000659 0.74 62.51
303. D(H 54,C 9,C 8,H 52) -55.41 -0.000623 0.69 -54.72
304. D(H 54,C 9,C 8,H 53) -174.67 -0.000607 0.74 -173.94
305. D(C 10,C 9,C 8,H 53) 64.54 -0.000131 0.24 64.79
306. D(H 54,C 9,C 8,C 7) 67.14 -0.000401 0.48 67.62
307. D(C 10,C 9,C 8,H 52) -176.20 -0.000147 0.20 -176.00
308. D(C 10,C 9,C 8,C 7) -53.64 0.000075 -0.01 -53.65
309. D(C 11,C 10,C 9,C 8) -164.91 -0.000639 0.99 -163.92
310. D(C 11,C 10,C 9,H 54) 74.13 -0.000392 0.62 74.75
311. D(C 35,C 10,C 9,H 55) 136.01 -0.000307 0.55 136.56
312. D(C 35,C 10,C 9,C 8) 14.25 -0.000638 0.96 15.21
313. D(C 11,C 10,C 9,H 55) -43.15 -0.000307 0.58 -42.56
314. D(C 35,C 10,C 9,H 54) -106.71 -0.000392 0.59 -106.12
315. D(C 37,C 11,C 10,C 35) -10.19 -0.000817 1.16 -9.03
316. D(C 37,C 11,C 10,C 9) 168.95 -0.000816 1.13 170.08
317. D(C 12,C 11,C 10,C 35) 175.96 0.000171 -0.21 175.76
318. D(C 12,C 11,C 10,C 9) -4.89 0.000172 -0.24 -5.13
319. D(H 57,C 12,C 11,C 37) 132.29 0.000138 0.08 132.37
320. D(H 57,C 12,C 11,C 10) -53.93 -0.000908 1.50 -52.43
321. D(H 56,C 12,C 11,C 37) -113.44 0.000019 0.17 -113.28
322. D(H 56,C 12,C 11,C 10) 60.34 -0.001027 1.58 61.92
323. D(C 13,C 12,C 11,C 37) 9.57 -0.000091 0.25 9.82
324. D(C 13,C 12,C 11,C 10) -176.65 -0.001138 1.67 -174.98
325. D(H 59,C 13,C 12,H 56) -14.51 0.000435 -0.82 -15.32
326. D(H 58,C 13,C 12,H 57) -15.16 0.000464 -0.83 -15.99
327. D(H 58,C 13,C 12,H 56) -130.51 0.000384 -0.81 -131.32
328. D(H 58,C 13,C 12,C 11) 106.92 0.000556 -0.97 105.96
329. D(H 59,C 13,C 12,C 11) -137.07 0.000607 -0.97 -138.04
330. D(C 14,C 13,C 12,H 57) -137.51 0.000493 -0.83 -138.33
331. D(C 14,C 13,C 12,H 56) 107.14 0.000413 -0.81 106.33
332. D(H 59,C 13,C 12,H 57) 100.85 0.000515 -0.84 100.01
333. D(C 14,C 13,C 12,C 11) -15.43 0.000585 -0.96 -16.39
334. D(C 38,C 14,C 13,H 58) -111.20 -0.000708 1.17 -110.03
335. D(C 38,C 14,C 13,H 59) 134.43 -0.000669 1.14 135.57
336. D(C 15,C 14,C 13,H 58) 68.25 -0.000587 0.97 69.22
337. D(C 15,C 14,C 13,H 59) -46.12 -0.000548 0.94 -45.18
338. D(C 38,C 14,C 13,C 12) 12.22 -0.000686 1.12 13.34
339. D(C 15,C 14,C 13,C 12) -168.32 -0.000565 0.92 -167.41
340. D(H 60,C 15,C 14,C 38) 178.79 -0.000023 0.04 178.83
341. D(H 60,C 15,C 14,C 13) -0.68 -0.000142 0.24 -0.44
342. D(C 16,C 15,C 14,C 38) -3.21 -0.000066 0.11 -3.10
343. D(C 16,C 15,C 14,C 13) 177.33 -0.000185 0.31 177.64
344. D(H 61,C 16,C 15,C 14) -176.87 -0.000050 0.07 -176.80
345. D(C 17,C 16,C 15,H 60) -179.30 -0.000019 0.07 -179.23
346. D(C 17,C 16,C 15,C 14) 2.70 0.000025 -0.00 2.69
347. D(H 61,C 16,C 15,H 60) 1.13 -0.000094 0.14 1.28
348. D(C 39,C 17,C 16,H 61) -178.77 0.000092 -0.14 -178.91
349. D(C 39,C 17,C 16,C 15) 1.67 0.000017 -0.07 1.60
350. D(C 18,C 17,C 16,H 61) 4.32 0.000002 -0.00 4.32
351. D(C 18,C 17,C 16,C 15) -175.24 -0.000072 0.07 -175.17
352. D(H 63,C 18,C 17,C 39) 158.99 -0.000108 0.23 159.22
353. D(H 62,C 18,C 17,C 39) -83.63 -0.000068 0.25 -83.38
354. D(H 62,C 18,C 17,C 16) 93.28 0.000018 0.12 93.40
355. D(H 63,C 18,C 17,C 16) -24.10 -0.000022 0.10 -24.00
356. D(C 19,C 18,C 17,C 39) 36.44 -0.000025 0.12 36.56
357. D(C 19,C 18,C 17,C 16) -146.65 0.000061 -0.02 -146.67
358. D(H 65,C 19,C 18,H 63) 65.44 0.000272 -0.51 64.92
359. D(H 65,C 19,C 18,C 17) -172.22 0.000143 -0.38 -172.60
360. D(H 64,C 19,C 18,H 63) -52.68 0.000267 -0.54 -53.22
361. D(H 64,C 19,C 18,H 62) -170.68 0.000255 -0.55 -171.24
362. D(H 64,C 19,C 18,C 17) 69.66 0.000138 -0.41 69.25
363. D(C 20,C 19,C 18,H 63) -171.95 0.000252 -0.50 -172.45
364. D(H 65,C 19,C 18,H 62) -52.56 0.000260 -0.53 -53.09
365. D(C 20,C 19,C 18,H 62) 70.05 0.000240 -0.51 69.54
366. D(C 20,C 19,C 18,C 17) -49.60 0.000123 -0.37 -49.97
367. D(C 40,C 20,C 19,H 65) 160.44 -0.000060 0.29 160.73
368. D(C 40,C 20,C 19,H 64) -82.16 -0.000070 0.35 -81.81
369. D(C 40,C 20,C 19,C 18) 37.59 -0.000149 0.33 37.92
370. D(C 21,C 20,C 19,H 65) -22.36 -0.000067 0.28 -22.07
371. D(C 21,C 20,C 19,H 64) 95.04 -0.000076 0.34 95.38
372. D(C 21,C 20,C 19,C 18) -145.21 -0.000156 0.32 -144.89
373. D(C 22,C 21,C 20,C 19) -174.84 -0.000178 0.29 -174.55
374. D(H 66,C 21,C 20,C 40) -178.56 -0.000103 0.14 -178.42
375. D(H 66,C 21,C 20,C 19) 4.28 -0.000098 0.15 4.44
376. D(C 22,C 21,C 20,C 40) 2.32 -0.000183 0.28 2.60
377. D(C 42,C 22,C 21,H 66) -173.34 0.000209 -0.28 -173.62
378. D(C 42,C 22,C 21,C 20) 5.81 0.000290 -0.41 5.39
379. D(C 23,C 22,C 21,H 66) 6.93 0.000406 -0.60 6.33
380. D(C 23,C 22,C 21,C 20) -173.93 0.000487 -0.73 -174.66
381. D(H 67,C 23,C 22,C 42) -178.18 -0.000063 0.12 -178.06
382. D(H 67,C 23,C 22,C 21) 1.55 -0.000263 0.44 1.99
383. D(C 24,C 23,C 22,C 42) 1.39 -0.000307 0.43 1.83
384. D(C 24,C 23,C 22,C 21) -178.88 -0.000506 0.76 -178.12
385. D(C 29,C 24,C 23,H 67) -175.16 0.000219 -0.35 -175.51
386. D(C 29,C 24,C 23,C 22) 5.27 0.000462 -0.67 4.60
387. D(C 25,C 24,C 23,H 67) 4.34 0.000501 -0.79 3.54
388. D(C 25,C 24,C 23,C 22) -175.24 0.000745 -1.11 -176.35
389. D(H 68,C 25,C 24,C 29) 179.45 -0.000216 0.32 179.77
390. D(H 68,C 25,C 24,C 23) -0.05 -0.000497 0.75 0.71
391. D(C 26,C 25,C 24,C 29) -0.13 -0.000313 0.43 0.30
392. D(C 26,C 25,C 24,C 23) -179.62 -0.000594 0.87 -178.76
393. D(H 69,C 26,C 25,H 68) 2.09 0.000299 -0.39 1.70
394. D(H 69,C 26,C 25,C 24) -178.34 0.000398 -0.51 -178.85
395. D(C 27,C 26,C 25,H 68) -176.59 0.000318 -0.44 -177.04
396. D(C 27,C 26,C 25,C 24) 2.97 0.000416 -0.56 2.41
397. D(C 28,C 27,C 26,H 69) 179.24 -0.000034 -0.01 179.23
398. D(C 28,C 27,C 26,C 25) -2.05 -0.000049 0.04 -2.01
399. D(C 0,C 27,C 26,H 69) -5.34 -0.000156 0.33 -5.01
400. D(C 0,C 27,C 26,C 25) 173.37 -0.000171 0.38 173.75
401. D(C 28,C 27,C 0,H 43) 166.37 -0.000092 0.33 166.70
402. D(C 28,C 27,C 0,C 1) -11.97 -0.000066 0.07 -11.90
403. D(C 26,C 27,C 0,H 43) -9.03 0.000045 -0.02 -9.05
404. D(C 26,C 27,C 0,C 1) 172.63 0.000071 -0.28 172.35
405. D(C 33,C 28,C 27,C 26) 171.97 0.000015 -0.04 171.94
406. D(C 33,C 28,C 27,C 0) -3.50 0.000158 -0.39 -3.89
407. D(C 29,C 28,C 27,C 26) -1.77 -0.000434 0.61 -1.16
408. D(C 29,C 28,C 27,C 0) -177.25 -0.000290 0.26 -176.99
409. D(C 30,C 29,C 28,C 33) 13.33 0.000434 -0.60 12.73
410. D(C 30,C 29,C 28,C 27) -172.90 0.000870 -1.26 -174.16
411. D(C 24,C 29,C 28,C 33) -169.22 0.000081 -0.07 -169.28
412. D(C 24,C 29,C 28,C 27) 4.55 0.000517 -0.72 3.83
413. D(C 30,C 29,C 24,C 25) 173.87 -0.000500 0.74 174.61
414. D(C 30,C 29,C 24,C 23) -6.61 -0.000230 0.31 -6.30
415. D(C 28,C 29,C 24,C 25) -3.58 -0.000151 0.20 -3.38
416. D(C 28,C 29,C 24,C 23) 175.93 0.000119 -0.22 175.71
417. D(C 42,C 30,C 29,C 28) 178.68 -0.000524 0.83 179.50
418. D(C 42,C 30,C 29,C 24) 1.25 -0.000160 0.28 1.53
419. D(C 31,C 30,C 29,C 28) 5.76 -0.000036 0.09 5.85
420. D(C 31,C 30,C 29,C 24) -171.67 0.000328 -0.46 -172.13
421. D(C 34,C 31,C 30,C 42) -4.64 -0.000040 0.05 -4.59
422. D(C 34,C 31,C 30,C 29) 168.21 -0.000575 0.82 169.03
423. D(C 32,C 31,C 30,C 42) 178.50 0.000301 -0.39 178.10
424. D(C 32,C 31,C 30,C 29) -8.64 -0.000235 0.37 -8.27
425. D(C 33,C 32,C 31,C 34) 175.44 0.000466 -0.73 174.71
426. D(C 33,C 32,C 31,C 30) -7.74 0.000110 -0.26 -8.00
427. D(C 5,C 32,C 31,C 34) -7.13 -0.001284 1.53 -5.60
428. D(C 5,C 32,C 31,C 30) 169.69 -0.001641 2.00 171.69
429. D(C 33,C 32,C 5,C 6) -169.08 0.001403 -1.80 -170.88
430. D(C 33,C 32,C 5,C 4) 2.67 -0.000582 1.05 3.73
431. D(C 31,C 32,C 5,C 6) 13.54 0.003190 -4.15 9.40
432. D(C 31,C 32,C 5,C 4) -174.70 0.001205 -1.29 -175.99
433. D(H 70,C 33,C 32,C 5) 91.88 0.001562 -2.19 89.69
434. D(C 28,C 33,C 32,C 31) 25.17 0.000138 -0.22 24.95
435. D(C 28,C 33,C 32,C 5) -152.25 0.001893 -2.58 -154.83
436. D(C 2,C 33,C 32,C 5) -26.72 0.000892 -1.49 -28.21
437. D(H 70,C 33,C 28,C 29) 88.75 -0.000205 0.27 89.02
438. D(H 70,C 33,C 28,C 27) -85.10 -0.000652 0.92 -84.19
439. D(C 32,C 33,C 28,C 29) -28.11 -0.000432 0.64 -27.47
440. D(C 32,C 33,C 28,C 27) 158.04 -0.000880 1.28 159.32
441. D(C 2,C 33,C 28,C 29) -153.29 0.000282 -0.38 -153.66
442. D(C 2,C 33,C 28,C 27) 32.86 -0.000165 0.27 33.13
443. D(H 70,C 33,C 2,H 45) -174.47 -0.000395 0.54 -173.93
444. D(H 70,C 33,C 2,C 3) -58.30 -0.000798 1.01 -57.28
445. D(H 70,C 33,C 2,C 1) 68.72 -0.000009 0.09 68.81
446. D(C 32,C 33,C 2,H 45) -57.29 0.000086 0.09 -57.20
447. D(C 32,C 33,C 2,C 3) 58.89 -0.000317 0.56 59.45
448. D(C 2,C 33,C 32,C 31) 150.70 -0.000862 0.87 151.57
449. D(C 32,C 33,C 2,C 1) -174.10 0.000471 -0.36 -174.46
450. D(C 28,C 33,C 2,H 45) 70.03 -0.000784 0.94 70.97
451. D(C 28,C 33,C 2,C 3) -173.79 -0.001187 1.41 -172.38
452. D(H 70,C 33,C 32,C 31) -90.70 -0.000193 0.17 -90.53
453. D(C 28,C 33,C 2,C 1) -46.78 -0.000398 0.49 -46.29
454. D(C 36,C 34,C 31,C 32) -176.77 -0.000187 0.31 -176.47
455. D(C 36,C 34,C 31,C 30) 6.34 0.000152 -0.14 6.20
456. D(C 35,C 34,C 31,C 32) 2.53 -0.000217 0.26 2.79
457. D(C 35,C 34,C 31,C 30) -174.36 0.000122 -0.19 -174.55
458. D(C 10,C 35,C 34,C 31) 177.41 0.000235 -0.18 177.23
459. D(C 6,C 35,C 34,C 36) 174.93 -0.000379 0.44 175.37
460. D(C 6,C 35,C 34,C 31) -4.38 -0.000353 0.49 -3.89
461. D(C 34,C 35,C 10,C 11) 10.08 0.000203 -0.36 9.72
462. D(C 34,C 35,C 10,C 9) -169.07 0.000206 -0.33 -169.40
463. D(C 6,C 35,C 10,C 11) -168.08 0.000797 -1.05 -169.13
464. D(C 6,C 35,C 10,C 9) 12.77 0.000800 -1.02 11.75
465. D(C 34,C 35,C 6,C 7) -175.64 0.000522 -0.74 -176.38
466. D(C 34,C 35,C 6,C 5) 10.98 0.002288 -3.16 7.83
467. D(C 10,C 35,C 6,C 7) 2.51 -0.000081 -0.06 2.46
468. D(C 10,C 35,C 34,C 36) -3.28 0.000209 -0.22 -3.50
469. D(C 10,C 35,C 6,C 5) -170.87 0.001685 -2.47 -173.34
470. D(C 41,C 36,C 34,C 35) 177.20 -0.000258 0.35 177.55
471. D(C 41,C 36,C 34,C 31) -3.50 -0.000288 0.30 -3.20
472. D(C 37,C 36,C 34,C 35) -3.30 0.000012 -0.02 -3.32
473. D(C 37,C 36,C 34,C 31) 176.00 -0.000019 -0.07 175.93
474. D(C 38,C 37,C 36,C 34) 179.64 -0.000393 0.51 180.14
475. D(C 11,C 37,C 36,C 41) -177.16 -0.000361 0.48 -176.68
476. D(C 11,C 37,C 36,C 34) 3.34 -0.000635 0.86 4.20
477. D(C 38,C 37,C 11,C 12) 0.82 -0.000288 0.37 1.19
478. D(C 38,C 37,C 11,C 10) -172.83 0.000765 -1.07 -173.90
479. D(C 36,C 37,C 11,C 12) 177.07 -0.000025 0.01 177.08
480. D(C 38,C 37,C 36,C 41) -0.86 -0.000119 0.13 -0.74
481. D(C 36,C 37,C 11,C 10) 3.42 0.001028 -1.43 1.99
482. D(C 39,C 38,C 37,C 36) -2.07 0.000052 -0.07 -2.14
483. D(C 39,C 38,C 37,C 11) 174.17 0.000317 -0.43 173.74
484. D(C 14,C 38,C 37,C 36) 178.82 -0.000091 0.11 178.94
485. D(C 14,C 38,C 37,C 11) -4.93 0.000174 -0.25 -5.18
486. D(C 39,C 38,C 14,C 15) -0.60 0.000066 -0.15 -0.74
487. D(C 39,C 38,C 14,C 13) 178.85 0.000188 -0.35 178.50
488. D(C 37,C 38,C 14,C 15) 178.52 0.000209 -0.33 178.19
489. D(C 37,C 38,C 14,C 13) -2.04 0.000331 -0.53 -2.57
490. D(C 40,C 39,C 38,C 14) -176.04 0.000155 -0.16 -176.20
491. D(C 17,C 39,C 38,C 37) -174.24 -0.000159 0.26 -173.98
492. D(C 17,C 39,C 38,C 14) 4.89 -0.000018 0.08 4.97
493. D(C 40,C 39,C 17,C 18) -7.55 -0.000103 0.13 -7.42
494. D(C 40,C 39,C 17,C 16) 175.50 -0.000194 0.27 175.76
495. D(C 38,C 39,C 17,C 18) 171.52 0.000068 -0.11 171.41
496. D(C 40,C 39,C 38,C 37) 4.83 0.000014 0.02 4.85
497. D(C 38,C 39,C 17,C 16) -5.44 -0.000022 0.03 -5.41
498. D(C 41,C 40,C 20,C 21) -7.92 -0.000035 0.03 -7.89
499. D(C 41,C 40,C 20,C 19) 169.32 -0.000032 0.02 169.34
500. D(C 39,C 40,C 20,C 21) 173.93 0.000058 -0.10 173.83
501. D(C 39,C 40,C 20,C 19) -8.83 0.000060 -0.11 -8.94
502. D(C 41,C 40,C 39,C 38) -4.69 -0.000013 -0.03 -4.71
503. D(C 41,C 40,C 39,C 17) 174.38 0.000161 -0.26 174.12
504. D(C 20,C 40,C 39,C 38) 173.46 -0.000106 0.10 173.56
505. D(C 20,C 40,C 39,C 17) -7.47 0.000068 -0.13 -7.60
506. D(C 42,C 41,C 40,C 39) -176.62 0.000070 -0.08 -176.70
507. D(C 42,C 41,C 40,C 20) 5.22 0.000160 -0.20 5.01
508. D(C 36,C 41,C 40,C 39) 1.76 -0.000047 0.08 1.84
509. D(C 36,C 41,C 40,C 20) -176.41 0.000044 -0.05 -176.45
510. D(C 42,C 41,C 36,C 37) 179.41 0.000014 0.02 179.42
511. D(C 42,C 41,C 36,C 34) -1.09 0.000286 -0.36 -1.45
512. D(C 40,C 41,C 36,C 37) 1.02 0.000120 -0.13 0.88
513. D(C 40,C 41,C 36,C 34) -179.48 0.000392 -0.51 -179.99
514. D(C 30,C 42,C 41,C 36) 2.75 -0.000196 0.29 3.04
515. D(C 22,C 42,C 41,C 40) 2.90 -0.000054 0.07 2.97
516. D(C 22,C 42,C 41,C 36) -175.49 0.000049 -0.08 -175.57
517. D(C 41,C 42,C 30,C 31) 0.14 0.000061 -0.14 0.00
518. D(C 41,C 42,C 30,C 29) -172.78 0.000575 -0.90 -173.68
519. D(C 22,C 42,C 30,C 31) 178.37 -0.000191 0.23 178.60
520. D(C 22,C 42,C 30,C 29) 5.45 0.000323 -0.52 4.93
521. D(C 41,C 42,C 22,C 23) 171.40 -0.000356 0.54 171.94
522. D(C 41,C 42,C 22,C 21) -8.33 -0.000163 0.23 -8.11
523. D(C 30,C 42,C 22,C 23) -6.85 -0.000109 0.18 -6.67
524. D(C 30,C 42,C 41,C 40) -178.86 -0.000299 0.44 -178.42
525. D(C 30,C 42,C 22,C 21) 173.41 0.000085 -0.13 173.27
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 54 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.901112 -2.363545 4.561345
C 5.806917 -2.034232 3.274626
C 6.959811 -1.388170 2.568147
C 6.968256 -1.576258 1.059571
C 8.005512 -0.646256 0.441620
C 9.313189 -0.596622 1.200030
C 10.442106 -0.075433 0.573260
C 10.430715 0.431575 -0.841459
C 11.151957 1.771436 -0.874501
C 12.619761 1.513433 -0.570892
C 12.780648 0.744143 0.713493
C 14.007676 0.695655 1.333918
C 15.183430 1.324507 0.636644
C 16.554510 1.151360 1.294635
C 16.541980 0.716571 2.729930
C 17.714639 0.797802 3.447421
C 17.758053 0.456063 4.795742
C 16.637301 -0.024476 5.428799
C 16.639085 -0.295408 6.904656
C 15.747918 -1.480935 7.251024
C 14.391123 -1.339958 6.626984
C 13.271745 -1.778184 7.258798
C 11.998117 -1.753223 6.630051
C 10.839368 -2.097547 7.308731
C 9.599122 -2.105610 6.666350
C 8.392181 -2.379120 7.351279
C 7.202531 -2.403247 6.687733
C 7.146525 -2.206186 5.290724
C 8.314842 -1.944323 4.596913
C 9.544445 -1.849059 5.267328
C 10.713541 -1.459797 4.569298
C 10.631028 -1.037347 3.197040
C 9.442599 -1.161619 2.473853
C 8.292655 -1.914213 3.095046
C 11.761480 -0.435210 2.595055
C 11.649243 0.086240 1.285459
C 12.999932 -0.364709 3.281595
C 14.134228 0.158296 2.639886
C 15.380186 0.220378 3.345723
C 15.447275 -0.202167 4.694272
C 14.300769 -0.785200 5.315617
C 13.088752 -0.846104 4.621499
C 11.926550 -1.361324 5.259786
H 5.061407 -2.780093 5.099731
H 4.896891 -2.185454 2.712704
H 6.934147 -0.309489 2.795879
H 5.981376 -1.392044 0.630332
H 7.241836 -2.610834 0.833873
H 7.604864 0.372016 0.394315
H 8.189836 -0.978526 -0.582305
H 9.429142 0.516019 -1.253622
H 10.992880 -0.277038 -1.460528
H 11.034202 2.266623 -1.839606
H 10.734180 2.422967 -0.103004
H 13.073514 0.950825 -1.395163
H 13.151817 2.465231 -0.501172
H 14.978782 2.394504 0.523919
H 15.225567 0.911897 -0.375800
H 17.146652 0.423604 0.729763
H 17.096472 2.099533 1.237408
H 18.609575 1.162557 2.962515
H 18.679108 0.578373 5.348036
H 16.264666 0.596934 7.419880
H 17.659303 -0.473150 7.251094
H 16.207985 -2.398671 6.866559
H 15.654911 -1.585330 8.333884
H 13.333426 -2.175668 8.262845
H 10.894538 -2.363408 8.355250
H 8.436192 -2.577437 8.412769
H 6.281282 -2.594538 7.220150
H 8.401329 -2.970889 2.786664
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.151486 -4.466453 8.619693
1 C 6.0000 0 12.011 10.973483 -3.844142 6.188147
2 C 6.0000 0 12.011 13.152137 -2.623260 4.853094
3 C 6.0000 0 12.011 13.168095 -2.978696 2.002299
4 C 6.0000 0 12.011 15.128226 -1.221246 0.834542
5 C 6.0000 0 12.011 17.599377 -1.127453 2.267729
6 C 6.0000 0 12.011 19.732721 -0.142548 1.083304
7 C 6.0000 0 12.011 19.711194 0.815558 -1.590127
8 C 6.0000 0 12.011 21.074145 3.347529 -1.652567
9 C 6.0000 0 12.011 23.847892 2.859973 -1.078830
10 C 6.0000 0 12.011 24.151925 1.406227 1.348306
11 C 6.0000 0 12.011 26.470671 1.314598 2.520741
12 C 6.0000 0 12.011 28.692525 2.502955 1.203082
13 C 6.0000 0 12.011 31.283490 2.175755 2.446505
14 C 6.0000 0 12.011 31.259812 1.354123 5.158819
15 C 6.0000 0 12.011 33.475816 1.507627 6.514681
16 C 6.0000 0 12.011 33.557857 0.861834 9.062640
17 C 6.0000 0 12.011 31.439942 -0.046253 10.258943
18 C 6.0000 0 12.011 31.443314 -0.558239 13.047910
19 C 6.0000 0 12.011 29.759252 -2.798561 13.702450
20 C 6.0000 0 12.011 27.195281 -2.532154 12.523185
21 C 6.0000 0 12.011 25.079964 -3.360282 13.717141
22 C 6.0000 0 12.011 22.673156 -3.313111 12.528981
23 C 6.0000 0 12.011 20.483438 -3.963790 13.811499
24 C 6.0000 0 12.011 18.139712 -3.979026 12.597575
25 C 6.0000 0 12.011 15.858924 -4.495885 13.891904
26 C 6.0000 0 12.011 13.610811 -4.541478 12.637984
27 C 6.0000 0 12.011 13.504975 -4.169087 9.998019
28 C 6.0000 0 12.011 15.712774 -3.674238 8.686907
29 C 6.0000 0 12.011 18.036387 -3.494215 9.953806
30 C 6.0000 0 12.011 20.245659 -2.758617 8.634721
31 C 6.0000 0 12.011 20.089732 -1.960302 6.041530
32 C 6.0000 0 12.011 17.843926 -2.195141 4.674906
33 C 6.0000 0 12.011 15.670846 -3.617339 5.848790
34 C 6.0000 0 12.011 22.225975 -0.822427 4.903944
35 C 6.0000 0 12.011 22.013879 0.162970 2.429166
36 C 6.0000 0 12.011 24.566310 -0.689200 6.201316
37 C 6.0000 0 12.011 26.709820 0.299136 4.988662
38 C 6.0000 0 12.011 29.064339 0.416455 6.322499
39 C 6.0000 0 12.011 29.191119 -0.382040 8.870889
40 C 6.0000 0 12.011 27.024536 -1.483813 10.045060
41 C 6.0000 0 12.011 24.734158 -1.598905 8.733367
42 C 6.0000 0 12.011 22.537913 -2.572529 9.939556
43 H 1.0000 0 1.008 9.564672 -5.253615 9.637096
44 H 1.0000 0 1.008 9.253783 -4.129909 5.126267
45 H 1.0000 0 1.008 13.103638 -0.584849 5.283446
46 H 1.0000 0 1.008 11.303163 -2.630582 1.191155
47 H 1.0000 0 1.008 13.685086 -4.933762 1.575792
48 H 1.0000 0 1.008 14.371110 0.703008 0.745148
49 H 1.0000 0 1.008 15.476547 -1.849146 -1.100398
50 H 1.0000 0 1.008 17.818497 0.975134 -2.369003
51 H 1.0000 0 1.008 20.773533 -0.523525 -2.759998
52 H 1.0000 0 1.008 20.851619 4.283296 -3.476352
53 H 1.0000 0 1.008 20.284661 4.578744 -0.194650
54 H 1.0000 0 1.008 24.705360 1.796799 -2.636475
55 H 1.0000 0 1.008 24.853332 4.658612 -0.947078
56 H 1.0000 0 1.008 28.305796 4.524958 0.990063
57 H 1.0000 0 1.008 28.772151 1.723235 -0.710158
58 H 1.0000 0 1.008 32.402477 0.800496 1.379052
59 H 1.0000 0 1.008 32.307649 3.967542 2.338363
60 H 1.0000 0 1.008 35.167001 2.196914 5.598342
61 H 1.0000 0 1.008 35.298399 1.092966 10.106324
62 H 1.0000 0 1.008 30.735765 1.128042 14.021541
63 H 1.0000 0 1.008 33.371246 -0.894124 13.702582
64 H 1.0000 0 1.008 30.628652 -4.532831 12.975915
65 H 1.0000 0 1.008 29.583495 -2.995840 15.748759
66 H 1.0000 0 1.008 25.196523 -4.111417 15.614514
67 H 1.0000 0 1.008 20.587693 -4.466194 15.789134
68 H 1.0000 0 1.008 15.942092 -4.870651 15.897829
69 H 1.0000 0 1.008 11.869902 -4.902967 13.644106
70 H 1.0000 0 1.008 15.876210 -5.614166 5.266031
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:55.647
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.09961925790277
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5038575 -0.108504E+03 0.106E-01 1.49 0.0 T
2 -108.5038588 -0.136576E-05 0.622E-02 1.49 1.0 T
3 -108.5038397 0.191676E-04 0.155E-02 1.49 1.0 T
4 -108.5038605 -0.208150E-04 0.200E-03 1.49 5.9 T
5 -108.5038606 -0.139039E-06 0.110E-03 1.49 10.8 T
6 -108.5038606 -0.335340E-07 0.517E-04 1.49 23.0 T
7 -108.5038607 -0.129014E-07 0.149E-04 1.49 79.7 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6498278 -17.6827
... ... ... ...
94 2.0000 -0.3837189 -10.4415
95 2.0000 -0.3820760 -10.3968
96 2.0000 -0.3818380 -10.3903
97 2.0000 -0.3720513 -10.1240
98 2.0000 -0.3665640 -9.9747
99 2.0000 -0.3622901 -9.8584
100 2.0000 -0.3344569 -9.1010 (HOMO)
101 -0.2796215 -7.6089 (LUMO)
102 -0.2453454 -6.6762
103 -0.2393690 -6.5136
104 -0.2281703 -6.2088
105 -0.2190671 -5.9611
... ... ...
200 0.7598506 20.6766
-------------------------------------------------------------
HL-Gap 0.0548353 Eh 1.4921 eV
Fermi-level -0.3070392 Eh -8.3550 eV
SCC (total) 0 d, 0 h, 0 min, 0.204 sec
SCC setup ... 0 min, 0.001 sec ( 0.291%)
Dispersion ... 0 min, 0.001 sec ( 0.718%)
classical contributions ... 0 min, 0.000 sec ( 0.169%)
integral evaluation ... 0 min, 0.020 sec ( 9.920%)
iterations ... 0 min, 0.079 sec ( 38.985%)
molecular gradient ... 0 min, 0.101 sec ( 49.523%)
printout ... 0 min, 0.001 sec ( 0.388%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.574405641427 Eh ::
:: gradient norm 0.021901347439 Eh/a0 ::
:: HOMO-LUMO gap 1.492145062224 eV ::
::.................................................::
:: SCC energy -108.503860650978 Eh ::
:: -> isotropic ES 0.005605019935 Eh ::
:: -> anisotropic ES 0.012078970165 Eh ::
:: -> anisotropic XC 0.046785952733 Eh ::
:: -> dispersion -0.113117999620 Eh ::
:: repulsion energy 1.929718878068 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.574405641427 Eh |
| GRADIENT NORM 0.021901347439 Eh/α |
| HOMO-LUMO GAP 1.492145062224 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:55.880
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.233 sec
* cpu-time: 0 d, 0 h, 0 min, 0.233 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.204 sec
* cpu-time: 0 d, 0 h, 0 min, 0.203 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.574405641430
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.574405641 Eh
Current gradient norm .... 0.021901347 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 .... 0.859282817
Lowest eigenvalues of augmented Hessian:
-0.005151737 0.006261303 0.012399567 0.014202897 0.015135223
Length of the computed step .... 0.595264752
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.005152
iter: 1 x= -0.010439 g= 49.994534 f(x)= 0.264340
iter: 2 x= -0.015561 g= 19.220412 f(x)= 0.098448
iter: 3 x= -0.018560 g= 9.544244 f(x)= 0.028620
iter: 4 x= -0.019222 g= 6.767160 f(x)= 0.004483
iter: 5 x= -0.019247 g= 6.304378 f(x)= 0.000156
iter: 6 x= -0.019247 g= 6.287955 f(x)= 0.000000
iter: 7 x= -0.019247 g= 6.287933 f(x)= 0.000000
iter: 8 x= -0.019247 g= 6.287933 f(x)= 0.000000
The output lambda is .... -0.019247 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0317793066 RMS(Int)= 0.4745379300
Iter 1: RMS(Cart)= 0.0006251769 RMS(Int)= 0.0001840003
Iter 2: RMS(Cart)= 0.0000147180 RMS(Int)= 0.0000075771
Iter 3: RMS(Cart)= 0.0000006770 RMS(Int)= 0.0000001974
Iter 4: RMS(Cart)= 0.0000000195 RMS(Int)= 0.0000000096
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0030982601 0.0000050000 NO
RMS gradient 0.0004218864 0.0001000000 NO
MAX gradient 0.0024851156 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0804904812 0.0040000000 NO
........................................................
Max(Bonds) 0.0019 Max(Angles) 0.88
Max(Dihed) 4.61 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) 1.3315 0.000031 0.0002 1.3317
2. B(C 2,C 1) 1.4986 0.000002 0.0010 1.4995
3. B(C 3,C 2) 1.5203 -0.000129 0.0008 1.5211
4. B(C 4,C 3) 1.5240 -0.000046 0.0009 1.5250
5. B(C 5,C 4) 1.5125 -0.000569 -0.0000 1.5125
6. B(C 6,C 5) 1.3925 0.001917 -0.0018 1.3907
7. B(C 7,C 6) 1.5029 -0.000001 0.0002 1.5031
8. B(C 8,C 7) 1.5220 0.000221 -0.0002 1.5218
9. B(C 9,C 8) 1.5209 -0.000043 -0.0002 1.5207
10. B(C 10,C 9) 1.5058 -0.000133 -0.0000 1.5057
11. B(C 11,C 10) 1.3758 0.000187 -0.0010 1.3748
12. B(C 12,C 11) 1.5047 -0.000082 0.0003 1.5050
13. B(C 13,C 12) 1.5306 0.000009 -0.0001 1.5305
14. B(C 14,C 13) 1.4998 -0.000000 -0.0002 1.4996
15. B(C 15,C 14) 1.3771 0.000053 -0.0003 1.3769
16. B(C 16,C 15) 1.3916 -0.000074 0.0003 1.3920
17. B(C 17,C 16) 1.3740 0.000079 -0.0002 1.3738
18. B(C 18,C 17) 1.5005 -0.000011 -0.0000 1.5005
19. B(C 19,C 18) 1.5230 0.000038 -0.0001 1.5229
20. B(C 20,C 19) 1.5001 0.000025 0.0000 1.5001
21. B(C 21,C 20) 1.3580 0.000049 -0.0001 1.3579
22. B(C 22,C 21) 1.4206 0.000008 0.0001 1.4206
23. B(C 23,C 22) 1.3863 0.000050 -0.0000 1.3863
24. B(C 24,C 23) 1.3968 0.000123 -0.0000 1.3967
25. B(C 25,C 24) 1.4144 -0.000131 0.0003 1.4147
26. B(C 26,C 25) 1.3624 0.000077 0.0002 1.3626
27. B(C 27,C 26) 1.4120 -0.000059 -0.0003 1.4117
28. B(C 27,C 0) 1.4518 -0.000259 0.0000 1.4519
29. B(C 28,C 27) 1.3838 0.000255 -0.0005 1.3833
30. B(C 29,C 28) 1.4037 -0.000352 0.0004 1.4041
31. B(C 29,C 24) 1.4234 0.000088 -0.0002 1.4232
32. B(C 30,C 29) 1.4162 0.000208 -0.0001 1.4161
33. B(C 31,C 30) 1.4382 -0.000651 0.0009 1.4390
34. B(C 32,C 31) 1.3967 0.000684 -0.0013 1.3954
35. B(C 32,C 5) 1.3995 -0.001143 -0.0002 1.3993
36. B(C 33,C 32) 1.5082 0.000693 -0.0018 1.5064
37. B(C 33,C 28) 1.5023 0.000534 -0.0019 1.5004
38. B(C 33,C 2) 1.5267 0.000196 0.0001 1.5268
39. B(C 34,C 31) 1.4152 -0.000314 0.0007 1.4159
40. B(C 35,C 34) 1.4141 0.000491 -0.0001 1.4139
41. B(C 35,C 10) 1.4283 0.000436 0.0003 1.4286
42. B(C 35,C 6) 1.4109 -0.000960 0.0003 1.4111
43. B(C 36,C 34) 1.4178 -0.000235 0.0006 1.4183
44. B(C 37,C 36) 1.4043 -0.000046 -0.0001 1.4041
45. B(C 37,C 11) 1.4179 -0.000066 0.0002 1.4181
46. B(C 38,C 37) 1.4333 -0.000052 -0.0003 1.4331
47. B(C 38,C 14) 1.4054 -0.000139 0.0004 1.4058
48. B(C 39,C 38) 1.4148 0.000120 -0.0004 1.4143
49. B(C 39,C 17) 1.4097 0.000005 0.0003 1.4100
50. B(C 40,C 39) 1.4285 -0.000097 -0.0001 1.4284
51. B(C 40,C 20) 1.4267 -0.000070 0.0001 1.4268
52. B(C 41,C 40) 1.3980 0.000261 -0.0000 1.3980
53. B(C 41,C 36) 1.4265 0.000099 -0.0001 1.4265
54. B(C 42,C 41) 1.4225 0.000077 -0.0002 1.4224
55. B(C 42,C 30) 1.3992 0.000351 -0.0005 1.3987
56. B(C 42,C 22) 1.4270 0.000006 0.0001 1.4271
57. B(H 43,C 0) 1.0810 0.000041 0.0000 1.0810
58. B(H 44,C 1) 1.0802 -0.000032 0.0001 1.0803
59. B(H 45,C 2) 1.1028 0.000159 -0.0007 1.1021
60. B(H 46,C 3) 1.0918 -0.000060 0.0001 1.0920
61. B(H 47,C 3) 1.0937 0.000056 -0.0000 1.0936
62. B(H 48,C 4) 1.0953 -0.000001 0.0008 1.0961
63. B(H 49,C 4) 1.0922 0.000115 -0.0006 1.0916
64. B(H 50,C 7) 1.0864 -0.000105 0.0001 1.0865
65. B(H 51,C 7) 1.0961 0.000068 0.0002 1.0963
66. B(H 52,C 8) 1.0911 -0.000072 0.0001 1.0912
67. B(H 53,C 8) 1.0928 0.000042 -0.0001 1.0927
68. B(H 54,C 9) 1.0963 0.000024 -0.0002 1.0961
69. B(H 55,C 9) 1.0926 0.000026 0.0000 1.0927
70. B(H 56,C 12) 1.0952 -0.000045 0.0001 1.0954
71. B(H 57,C 12) 1.0941 0.000051 -0.0001 1.0940
72. B(H 58,C 13) 1.0951 -0.000039 0.0001 1.0952
73. B(H 59,C 13) 1.0936 0.000026 -0.0000 1.0936
74. B(H 60,C 15) 1.0812 0.000017 -0.0000 1.0812
75. B(H 61,C 16) 1.0809 0.000007 -0.0000 1.0809
76. B(H 62,C 18) 1.0963 -0.000004 0.0001 1.0964
77. B(H 63,C 18) 1.0920 -0.000011 -0.0000 1.0920
78. B(H 64,C 19) 1.0962 -0.000001 -0.0000 1.0962
79. B(H 65,C 19) 1.0918 -0.000007 0.0000 1.0919
80. B(H 66,C 21) 1.0816 0.000009 -0.0000 1.0816
81. B(H 67,C 23) 1.0812 -0.000019 0.0000 1.0812
82. B(H 68,C 25) 1.0808 0.000011 -0.0001 1.0807
83. B(H 69,C 26) 1.0811 0.000010 0.0000 1.0811
84. B(H 70,C 33) 1.1061 -0.000158 0.0007 1.1068
85. A(C 1,C 0,C 27) 121.29 0.000078 0.09 121.38
86. A(C 27,C 0,H 43) 117.25 -0.000176 0.01 117.26
87. A(C 1,C 0,H 43) 121.44 0.000095 -0.09 121.35
88. A(C 0,C 1,C 2) 120.52 -0.000267 0.29 120.80
89. A(C 0,C 1,H 44) 121.85 0.000124 -0.12 121.73
90. A(C 2,C 1,H 44) 117.60 0.000146 -0.18 117.42
91. A(C 33,C 2,H 45) 106.62 -0.000606 0.88 107.51
92. A(C 3,C 2,C 33) 107.16 -0.000074 -0.16 107.00
93. A(C 1,C 2,H 45) 107.85 -0.000123 0.10 107.94
94. A(C 1,C 2,C 33) 111.12 0.000317 -0.30 110.83
95. A(C 1,C 2,C 3) 114.76 0.000286 -0.40 114.35
96. A(C 3,C 2,H 45) 109.03 0.000131 -0.00 109.03
97. A(C 2,C 3,C 4) 109.31 -0.000248 0.21 109.51
98. A(C 4,C 3,H 46) 110.66 0.000386 -0.47 110.19
99. A(C 2,C 3,H 47) 108.86 0.000188 -0.18 108.67
100. A(C 4,C 3,H 47) 108.86 -0.000243 0.40 109.26
101. A(C 2,C 3,H 46) 111.36 -0.000050 0.08 111.44
102. A(H 46,C 3,H 47) 107.73 -0.000035 -0.02 107.71
103. A(C 3,C 4,H 48) 109.63 0.000607 -0.58 109.05
104. A(C 3,C 4,H 49) 108.02 -0.000435 0.39 108.41
105. A(C 5,C 4,H 48) 107.90 0.000154 -0.51 107.39
106. A(C 3,C 4,C 5) 113.90 -0.000218 0.34 114.24
107. A(H 48,C 4,H 49) 107.70 0.000051 -0.08 107.63
108. A(C 5,C 4,H 49) 109.52 -0.000142 0.42 109.94
109. A(C 4,C 5,C 6) 119.18 -0.000111 0.01 119.19
110. A(C 4,C 5,C 32) 121.54 0.000823 -0.14 121.40
111. A(C 6,C 5,C 32) 119.07 -0.000832 0.41 119.48
112. A(C 7,C 6,C 35) 116.30 0.000120 0.40 116.70
113. A(C 5,C 6,C 35) 120.62 -0.000495 0.28 120.90
114. A(C 5,C 6,C 7) 122.95 0.000288 -0.47 122.48
115. A(C 6,C 7,H 51) 108.04 -0.000073 0.03 108.07
116. A(C 8,C 7,H 50) 111.11 0.000064 -0.20 110.92
117. A(C 6,C 7,H 50) 112.98 -0.000019 -0.13 112.85
118. A(C 6,C 7,C 8) 108.29 -0.000079 0.31 108.60
119. A(H 50,C 7,H 51) 107.99 0.000026 -0.05 107.94
120. A(C 8,C 7,H 51) 108.29 0.000083 0.02 108.31
121. A(C 7,C 8,C 9) 107.68 -0.000366 0.36 108.04
122. A(C 9,C 8,H 52) 110.96 0.000096 -0.08 110.88
123. A(C 7,C 8,H 52) 111.57 0.000299 -0.34 111.23
124. A(C 9,C 8,H 53) 109.22 0.000080 -0.07 109.14
125. A(H 52,C 8,H 53) 108.22 -0.000089 0.02 108.24
126. A(C 7,C 8,H 53) 109.17 -0.000021 0.11 109.28
127. A(C 8,C 9,H 55) 109.57 0.000140 -0.16 109.41
128. A(C 10,C 9,H 55) 109.79 0.000215 -0.27 109.52
129. A(C 8,C 9,C 10) 111.10 -0.000183 0.11 111.21
130. A(C 10,C 9,H 54) 109.57 -0.000153 0.21 109.78
131. A(C 8,C 9,H 54) 109.66 0.000079 0.05 109.71
132. A(H 54,C 9,H 55) 107.07 -0.000095 0.06 107.12
133. A(C 11,C 10,C 35) 120.64 0.000139 0.05 120.69
134. A(C 9,C 10,C 35) 119.49 0.000312 0.01 119.50
135. A(C 9,C 10,C 11) 119.86 -0.000450 -0.06 119.80
136. A(C 10,C 11,C 37) 120.55 -0.000065 0.12 120.67
137. A(C 12,C 11,C 37) 121.03 0.000074 -0.12 120.91
138. A(C 10,C 11,C 12) 118.24 -0.000055 0.08 118.33
139. A(H 56,C 12,H 57) 106.28 -0.000044 0.04 106.32
140. A(C 13,C 12,H 57) 108.70 0.000194 -0.09 108.61
141. A(C 11,C 12,C 13) 116.97 -0.000022 -0.07 116.89
142. A(C 11,C 12,H 57) 107.54 -0.000087 0.03 107.57
143. A(C 13,C 12,H 56) 108.79 -0.000051 0.03 108.82
144. A(C 11,C 12,H 56) 108.06 0.000005 0.07 108.13
145. A(C 12,C 13,C 14) 115.89 0.000007 -0.07 115.83
146. A(H 58,C 13,H 59) 106.33 -0.000010 0.02 106.35
147. A(C 12,C 13,H 59) 108.86 0.000061 0.02 108.88
148. A(C 14,C 13,H 59) 107.79 -0.000067 0.05 107.85
149. A(C 14,C 13,H 58) 107.79 -0.000021 0.02 107.81
150. A(C 12,C 13,H 58) 109.74 0.000027 -0.04 109.70
151. A(C 13,C 14,C 15) 118.32 -0.000123 0.11 118.43
152. A(C 15,C 14,C 38) 119.77 -0.000004 0.01 119.77
153. A(C 13,C 14,C 38) 121.91 0.000128 -0.13 121.78
154. A(C 14,C 15,C 16) 121.12 0.000060 -0.03 121.10
155. A(C 16,C 15,H 60) 119.44 -0.000013 -0.00 119.44
156. A(C 14,C 15,H 60) 119.41 -0.000048 0.03 119.44
157. A(C 15,C 16,H 61) 119.59 -0.000014 -0.00 119.59
158. A(C 17,C 16,H 61) 119.95 0.000025 -0.00 119.95
159. A(C 15,C 16,C 17) 120.45 -0.000011 0.01 120.46
160. A(C 18,C 17,C 39) 119.39 -0.000026 -0.06 119.33
161. A(C 16,C 17,C 39) 119.51 -0.000068 0.02 119.53
162. A(C 16,C 17,C 18) 121.02 0.000098 0.04 121.06
163. A(C 19,C 18,H 62) 109.08 -0.000048 -0.01 109.06
164. A(C 19,C 18,H 63) 110.35 -0.000020 0.05 110.40
165. A(H 62,C 18,H 63) 107.61 0.000036 -0.00 107.60
166. A(C 17,C 18,H 63) 110.03 -0.000087 0.09 110.12
167. A(C 17,C 18,H 62) 108.35 0.000064 -0.06 108.30
168. A(C 17,C 18,C 19) 111.32 0.000058 -0.06 111.26
169. A(C 20,C 19,H 65) 110.15 -0.000074 0.07 110.22
170. A(C 20,C 19,H 64) 108.20 0.000059 -0.02 108.18
171. A(C 18,C 19,C 20) 111.19 0.000049 -0.08 111.11
172. A(C 18,C 19,H 64) 109.05 -0.000086 0.02 109.07
173. A(H 64,C 19,H 65) 107.67 0.000018 0.01 107.68
174. A(C 18,C 19,H 65) 110.48 0.000035 0.01 110.48
175. A(C 19,C 20,C 21) 121.44 0.000111 0.02 121.47
176. A(C 21,C 20,C 40) 120.06 0.000024 0.03 120.09
177. A(C 19,C 20,C 40) 118.44 -0.000134 -0.06 118.38
178. A(C 20,C 21,C 22) 121.83 0.000110 -0.02 121.81
179. A(C 22,C 21,H 66) 117.93 -0.000132 0.05 117.98
180. A(C 20,C 21,H 66) 120.23 0.000023 -0.03 120.20
181. A(C 21,C 22,C 23) 121.89 0.000105 0.01 121.91
182. A(C 23,C 22,C 42) 119.76 -0.000001 -0.01 119.75
183. A(C 21,C 22,C 42) 118.35 -0.000104 -0.00 118.34
184. A(C 22,C 23,C 24) 121.23 -0.000039 0.06 121.29
185. A(C 24,C 23,H 67) 119.28 0.000030 -0.04 119.24
186. A(C 22,C 23,H 67) 119.49 0.000008 -0.02 119.47
187. A(C 23,C 24,C 29) 119.02 0.000107 -0.01 119.01
188. A(C 23,C 24,C 25) 122.42 -0.000049 0.04 122.45
189. A(C 25,C 24,C 29) 118.56 -0.000056 -0.03 118.53
190. A(C 24,C 25,C 26) 120.84 -0.000039 0.01 120.85
191. A(C 26,C 25,H 68) 120.71 0.000097 -0.05 120.66
192. A(C 24,C 25,H 68) 118.45 -0.000058 0.04 118.48
193. A(C 25,C 26,C 27) 120.93 0.000040 0.01 120.94
194. A(C 27,C 26,H 69) 118.57 -0.000087 0.04 118.60
195. A(C 25,C 26,H 69) 120.49 0.000047 -0.04 120.45
196. A(C 26,C 27,C 28) 119.27 -0.000027 0.02 119.29
197. A(C 0,C 27,C 28) 119.53 0.000206 -0.13 119.40
198. A(C 0,C 27,C 26) 121.06 -0.000191 0.14 121.21
199. A(C 29,C 28,C 33) 119.28 0.000249 0.03 119.30
200. A(C 27,C 28,C 33) 119.51 -0.000109 -0.08 119.42
201. A(C 27,C 28,C 29) 120.86 -0.000113 0.00 120.86
202. A(C 28,C 29,C 30) 120.42 -0.000125 0.01 120.43
203. A(C 24,C 29,C 30) 120.15 -0.000057 -0.02 120.13
204. A(C 24,C 29,C 28) 119.40 0.000175 0.03 119.43
205. A(C 31,C 30,C 42) 119.99 0.000014 -0.05 119.94
206. A(C 29,C 30,C 42) 119.46 -0.000117 0.09 119.54
207. A(C 29,C 30,C 31) 120.24 0.000064 0.06 120.30
208. A(C 32,C 31,C 34) 119.82 -0.000502 -0.00 119.82
209. A(C 30,C 31,C 34) 119.01 0.000087 0.12 119.13
210. A(C 30,C 31,C 32) 121.11 0.000405 -0.09 121.02
211. A(C 31,C 32,C 33) 118.68 -0.000512 0.10 118.78
212. A(C 5,C 32,C 33) 120.39 -0.000511 -0.19 120.20
213. A(C 5,C 32,C 31) 120.93 0.001019 0.16 121.09
214. A(C 28,C 33,C 32) 114.24 -0.000240 0.20 114.43
215. A(C 2,C 33,C 32) 110.58 0.000044 0.26 110.84
216. A(C 2,C 33,C 28) 111.40 -0.000359 0.43 111.82
217. A(C 32,C 33,H 70) 106.68 0.000168 -0.25 106.43
218. A(C 28,C 33,H 70) 104.96 0.000148 -0.18 104.78
219. A(C 2,C 33,H 70) 108.59 0.000304 -0.55 108.04
220. A(C 35,C 34,C 36) 119.96 0.000162 0.06 120.03
221. A(C 31,C 34,C 36) 120.86 0.000194 -0.14 120.72
222. A(C 31,C 34,C 35) 119.17 -0.000356 0.07 119.24
223. A(C 10,C 35,C 34) 118.55 -0.000431 -0.07 118.48
224. A(C 6,C 35,C 34) 119.55 0.000798 0.05 119.59
225. A(C 6,C 35,C 10) 121.90 -0.000374 0.03 121.92
226. A(C 37,C 36,C 41) 120.31 0.000002 0.03 120.34
227. A(C 34,C 36,C 41) 119.50 -0.000123 -0.00 119.50
228. A(C 34,C 36,C 37) 120.19 0.000123 -0.03 120.15
229. A(C 36,C 37,C 38) 119.55 -0.000047 -0.01 119.55
230. A(C 11,C 37,C 38) 120.98 0.000025 0.05 121.03
231. A(C 11,C 37,C 36) 119.34 0.000031 -0.06 119.28
232. A(C 37,C 38,C 39) 119.85 0.000097 -0.01 119.84
233. A(C 14,C 38,C 39) 118.94 -0.000031 0.02 118.96
234. A(C 14,C 38,C 37) 121.21 -0.000065 -0.01 121.19
235. A(C 38,C 39,C 40) 119.90 0.000018 0.01 119.91
236. A(C 17,C 39,C 40) 120.16 -0.000070 0.01 120.17
237. A(C 17,C 39,C 38) 119.94 0.000054 -0.03 119.91
238. A(C 39,C 40,C 41) 119.84 -0.000114 0.01 119.85
239. A(C 20,C 40,C 41) 119.62 -0.000101 0.02 119.64
240. A(C 20,C 40,C 39) 120.51 0.000214 -0.02 120.49
241. A(C 40,C 41,C 42) 120.09 0.000009 -0.05 120.04
242. A(C 36,C 41,C 42) 119.53 -0.000055 0.09 119.62
243. A(C 36,C 41,C 40) 120.37 0.000045 -0.05 120.33
244. A(C 30,C 42,C 41) 120.82 -0.000116 -0.03 120.79
245. A(C 22,C 42,C 41) 119.30 0.000038 0.06 119.36
246. A(C 22,C 42,C 30) 119.87 0.000074 -0.03 119.84
247. D(C 2,C 1,C 0,C 27) -4.85 -0.000272 0.67 -4.18
248. D(H 44,C 1,C 0,C 27) 177.43 -0.000369 0.97 178.41
249. D(H 44,C 1,C 0,H 43) -1.12 -0.000227 0.51 -0.61
250. D(C 2,C 1,C 0,H 43) 176.59 -0.000130 0.21 176.80
251. D(C 3,C 2,C 1,H 44) -26.08 0.000940 -2.05 -28.13
252. D(C 33,C 2,C 1,C 0) 34.35 0.000486 -1.00 33.35
253. D(C 33,C 2,C 1,H 44) -147.84 0.000579 -1.29 -149.13
254. D(H 45,C 2,C 1,H 44) 95.63 0.001207 -2.25 93.39
255. D(H 45,C 2,C 1,C 0) -82.18 0.001114 -1.96 -84.13
256. D(C 3,C 2,C 1,C 0) 156.11 0.000847 -1.76 154.35
257. D(H 46,C 3,C 2,C 33) 169.68 -0.000529 1.23 170.90
258. D(C 4,C 3,C 2,C 33) -67.75 -0.000246 0.83 -66.91
259. D(C 4,C 3,C 2,C 1) 168.36 -0.000795 1.64 169.99
260. D(H 47,C 3,C 2,C 33) 51.05 -0.000574 1.33 52.38
261. D(H 46,C 3,C 2,C 1) 45.78 -0.001078 2.03 47.81
262. D(H 47,C 3,C 2,H 45) 166.09 -0.001256 2.27 168.36
263. D(C 4,C 3,C 2,H 45) 47.29 -0.000928 1.78 49.07
264. D(H 47,C 3,C 2,C 1) -72.85 -0.001123 2.13 -70.72
265. D(H 46,C 3,C 2,H 45) -75.28 -0.001211 2.17 -73.11
266. D(H 48,C 4,C 3,C 2) -77.97 -0.000142 0.13 -77.84
267. D(C 5,C 4,C 3,C 2) 43.03 0.000351 -0.71 42.31
268. D(H 48,C 4,C 3,H 47) 163.24 -0.000081 0.00 163.24
269. D(H 49,C 4,C 3,C 2) 164.93 -0.000288 0.32 165.25
270. D(H 49,C 4,C 3,H 46) -72.08 -0.000264 0.25 -71.83
271. D(H 49,C 4,C 3,H 47) 46.14 -0.000228 0.19 46.33
272. D(C 5,C 4,C 3,H 46) 166.02 0.000376 -0.78 165.24
273. D(C 5,C 4,C 3,H 47) -75.76 0.000412 -0.84 -76.60
274. D(H 48,C 4,C 3,H 46) 45.02 -0.000117 0.06 45.08
275. D(C 6,C 5,C 4,H 48) -74.59 -0.000806 1.91 -72.69
276. D(C 6,C 5,C 4,H 49) 42.38 -0.000737 1.74 44.12
277. D(C 6,C 5,C 4,C 3) 163.45 -0.001549 2.78 166.23
278. D(C 32,C 5,C 4,H 48) 110.77 0.000738 -0.94 109.83
279. D(C 32,C 5,C 4,H 49) -132.25 0.000808 -1.11 -133.36
280. D(C 32,C 5,C 4,C 3) -11.18 -0.000004 -0.07 -11.25
281. D(C 35,C 6,C 5,C 4) 174.82 -0.001068 1.89 176.71
282. D(C 35,C 6,C 5,C 32) -10.42 -0.002485 4.61 -5.81
283. D(C 7,C 6,C 5,C 4) -0.75 0.000317 -0.69 -1.44
284. D(C 7,C 6,C 5,C 32) 174.01 -0.001100 2.03 176.04
285. D(H 51,C 7,C 6,C 35) 75.26 -0.000553 1.43 76.69
286. D(H 50,C 7,C 6,C 5) 10.41 -0.001937 3.78 14.19
287. D(C 8,C 7,C 6,C 35) -41.82 -0.000570 1.21 -40.61
288. D(C 8,C 7,C 6,C 5) 133.93 -0.001925 3.68 137.61
289. D(H 51,C 7,C 6,C 5) -108.99 -0.001908 3.90 -105.09
290. D(H 50,C 7,C 6,C 35) -165.34 -0.000581 1.30 -164.03
291. D(H 53,C 8,C 7,H 51) -167.99 0.000715 -1.53 -169.52
292. D(H 53,C 8,C 7,H 50) 73.57 0.000595 -1.37 72.20
293. D(H 52,C 8,C 7,H 51) 72.46 0.000652 -1.42 71.03
294. D(H 52,C 8,C 7,C 6) -170.62 0.000569 -1.20 -171.83
295. D(H 52,C 8,C 7,H 50) -45.99 0.000532 -1.26 -47.25
296. D(C 9,C 8,C 7,H 51) -49.53 0.000590 -1.35 -50.88
297. D(H 53,C 8,C 7,C 6) -51.07 0.000631 -1.31 -52.38
298. D(C 9,C 8,C 7,H 50) -167.97 0.000470 -1.19 -169.16
299. D(C 9,C 8,C 7,C 6) 67.39 0.000506 -1.13 66.26
300. D(H 55,C 9,C 8,H 53) -56.70 -0.000334 0.60 -56.10
301. D(H 55,C 9,C 8,C 7) -175.13 -0.000145 0.30 -174.83
302. D(H 55,C 9,C 8,H 52) 62.51 -0.000334 0.53 63.04
303. D(H 54,C 9,C 8,H 52) -54.73 -0.000348 0.53 -54.20
304. D(H 54,C 9,C 8,H 53) -173.94 -0.000348 0.60 -173.34
305. D(C 10,C 9,C 8,H 53) 64.79 -0.000090 0.23 65.02
306. D(H 54,C 9,C 8,C 7) 67.63 -0.000158 0.29 67.92
307. D(C 10,C 9,C 8,H 52) -176.00 -0.000090 0.16 -175.84
308. D(C 10,C 9,C 8,C 7) -53.64 0.000100 -0.08 -53.72
309. D(C 11,C 10,C 9,C 8) -163.93 -0.000477 1.04 -162.89
310. D(C 11,C 10,C 9,H 54) 74.75 -0.000355 0.76 75.51
311. D(C 35,C 10,C 9,H 55) 136.56 -0.000221 0.69 137.25
312. D(C 35,C 10,C 9,C 8) 15.21 -0.000421 1.00 16.20
313. D(C 11,C 10,C 9,H 55) -42.57 -0.000276 0.73 -41.84
314. D(C 35,C 10,C 9,H 54) -106.12 -0.000299 0.72 -105.40
315. D(C 37,C 11,C 10,C 35) -9.01 -0.000579 1.06 -7.95
316. D(C 37,C 11,C 10,C 9) 170.11 -0.000521 1.02 171.12
317. D(C 12,C 11,C 10,C 35) 175.76 0.000030 -0.02 175.74
318. D(C 12,C 11,C 10,C 9) -5.12 0.000087 -0.07 -5.18
319. D(H 57,C 12,C 11,C 37) 132.37 -0.000025 0.41 132.78
320. D(H 57,C 12,C 11,C 10) -52.43 -0.000644 1.51 -50.92
321. D(H 56,C 12,C 11,C 37) -113.28 -0.000117 0.51 -112.77
322. D(H 56,C 12,C 11,C 10) 61.92 -0.000735 1.61 63.53
323. D(C 13,C 12,C 11,C 37) 9.82 -0.000197 0.56 10.38
324. D(C 13,C 12,C 11,C 10) -174.98 -0.000815 1.66 -173.32
325. D(H 59,C 13,C 12,H 56) -15.32 0.000563 -1.33 -16.65
326. D(H 58,C 13,C 12,H 57) -15.99 0.000551 -1.32 -17.31
327. D(H 58,C 13,C 12,H 56) -131.32 0.000526 -1.34 -132.66
328. D(H 58,C 13,C 12,C 11) 105.96 0.000577 -1.41 104.55
329. D(H 59,C 13,C 12,C 11) -138.04 0.000614 -1.40 -139.44
330. D(C 14,C 13,C 12,H 57) -138.33 0.000552 -1.28 -139.61
331. D(C 14,C 13,C 12,H 56) 106.33 0.000527 -1.29 105.05
332. D(H 59,C 13,C 12,H 57) 100.01 0.000588 -1.31 98.69
333. D(C 14,C 13,C 12,C 11) -16.39 0.000578 -1.36 -17.75
334. D(C 38,C 14,C 13,H 58) -110.03 -0.000643 1.51 -108.52
335. D(C 38,C 14,C 13,H 59) 135.57 -0.000587 1.45 137.02
336. D(C 15,C 14,C 13,H 58) 69.22 -0.000544 1.25 70.47
337. D(C 15,C 14,C 13,H 59) -45.18 -0.000488 1.19 -43.99
338. D(C 38,C 14,C 13,C 12) 13.34 -0.000619 1.43 14.77
339. D(C 15,C 14,C 13,C 12) -167.41 -0.000520 1.17 -166.23
340. D(H 60,C 15,C 14,C 38) 178.83 -0.000040 0.07 178.90
341. D(H 60,C 15,C 14,C 13) -0.44 -0.000138 0.32 -0.11
342. D(C 16,C 15,C 14,C 38) -3.09 -0.000070 0.15 -2.94
343. D(C 16,C 15,C 14,C 13) 177.64 -0.000167 0.40 178.04
344. D(H 61,C 16,C 15,C 14) -176.80 -0.000035 0.05 -176.75
345. D(C 17,C 16,C 15,H 60) -179.23 -0.000034 0.13 -179.10
346. D(C 17,C 16,C 15,C 14) 2.69 -0.000003 0.04 2.74
347. D(H 61,C 16,C 15,H 60) 1.28 -0.000066 0.13 1.41
348. D(C 39,C 17,C 16,H 61) -178.91 0.000078 -0.15 -179.06
349. D(C 39,C 17,C 16,C 15) 1.60 0.000046 -0.14 1.46
350. D(C 18,C 17,C 16,H 61) 4.32 0.000001 -0.02 4.30
351. D(C 18,C 17,C 16,C 15) -175.17 -0.000031 -0.01 -175.18
352. D(H 63,C 18,C 17,C 39) 159.22 -0.000088 0.21 159.44
353. D(H 62,C 18,C 17,C 39) -83.38 -0.000057 0.22 -83.16
354. D(H 62,C 18,C 17,C 16) 93.40 0.000018 0.10 93.49
355. D(H 63,C 18,C 17,C 16) -24.00 -0.000012 0.08 -23.92
356. D(C 19,C 18,C 17,C 39) 36.56 -0.000040 0.13 36.70
357. D(C 19,C 18,C 17,C 16) -146.66 0.000036 0.00 -146.66
358. D(H 65,C 19,C 18,H 63) 64.92 0.000207 -0.47 64.45
359. D(H 65,C 19,C 18,C 17) -172.60 0.000121 -0.37 -172.97
360. D(H 64,C 19,C 18,H 63) -53.22 0.000217 -0.50 -53.72
361. D(H 64,C 19,C 18,H 62) -171.23 0.000215 -0.51 -171.75
362. D(H 64,C 19,C 18,C 17) 69.25 0.000131 -0.40 68.86
363. D(C 20,C 19,C 18,H 63) -172.45 0.000170 -0.43 -172.88
364. D(H 65,C 19,C 18,H 62) -53.09 0.000204 -0.49 -53.58
365. D(C 20,C 19,C 18,H 62) 69.54 0.000167 -0.45 69.09
366. D(C 20,C 19,C 18,C 17) -49.97 0.000084 -0.33 -50.30
367. D(C 40,C 20,C 19,H 65) 160.74 -0.000110 0.29 161.03
368. D(C 40,C 20,C 19,H 64) -81.81 -0.000096 0.33 -81.48
369. D(C 40,C 20,C 19,C 18) 37.92 -0.000136 0.29 38.21
370. D(C 21,C 20,C 19,H 65) -22.07 -0.000089 0.23 -21.84
371. D(C 21,C 20,C 19,H 64) 95.38 -0.000075 0.27 95.65
372. D(C 21,C 20,C 19,C 18) -144.89 -0.000115 0.23 -144.66
373. D(C 22,C 21,C 20,C 19) -174.55 -0.000133 0.29 -174.25
374. D(H 66,C 21,C 20,C 40) -178.42 -0.000053 0.08 -178.34
375. D(H 66,C 21,C 20,C 19) 4.44 -0.000070 0.14 4.58
376. D(C 22,C 21,C 20,C 40) 2.60 -0.000116 0.23 2.83
377. D(C 42,C 22,C 21,H 66) -173.62 0.000154 -0.29 -173.91
378. D(C 42,C 22,C 21,C 20) 5.39 0.000217 -0.44 4.95
379. D(C 23,C 22,C 21,H 66) 6.33 0.000307 -0.62 5.71
380. D(C 23,C 22,C 21,C 20) -174.67 0.000370 -0.77 -175.44
381. D(H 67,C 23,C 22,C 42) -178.06 -0.000050 0.09 -177.97
382. D(H 67,C 23,C 22,C 21) 1.99 -0.000206 0.43 2.42
383. D(C 24,C 23,C 22,C 42) 1.83 -0.000203 0.37 2.20
384. D(C 24,C 23,C 22,C 21) -178.12 -0.000358 0.70 -177.41
385. D(C 29,C 24,C 23,H 67) -175.51 0.000198 -0.42 -175.93
386. D(C 29,C 24,C 23,C 22) 4.59 0.000350 -0.69 3.90
387. D(C 25,C 24,C 23,H 67) 3.54 0.000388 -0.81 2.73
388. D(C 25,C 24,C 23,C 22) -176.35 0.000540 -1.08 -177.43
389. D(H 68,C 25,C 24,C 29) 179.77 -0.000151 0.28 180.05
390. D(H 68,C 25,C 24,C 23) 0.71 -0.000342 0.67 1.38
391. D(C 26,C 25,C 24,C 29) 0.30 -0.000193 0.35 0.65
392. D(C 26,C 25,C 24,C 23) -178.76 -0.000383 0.74 -178.02
393. D(H 69,C 26,C 25,H 68) 1.70 0.000214 -0.37 1.33
394. D(H 69,C 26,C 25,C 24) -178.84 0.000255 -0.43 -179.28
395. D(C 27,C 26,C 25,H 68) -177.04 0.000228 -0.43 -177.47
396. D(C 27,C 26,C 25,C 24) 2.41 0.000270 -0.50 1.92
397. D(C 28,C 27,C 26,H 69) 179.23 -0.000025 -0.00 179.23
398. D(C 28,C 27,C 26,C 25) -2.01 -0.000037 0.06 -1.95
399. D(C 0,C 27,C 26,H 69) -5.00 -0.000197 0.51 -4.49
400. D(C 0,C 27,C 26,C 25) 173.77 -0.000210 0.57 174.33
401. D(C 28,C 27,C 0,H 43) 166.71 -0.000139 0.45 167.16
402. D(C 28,C 27,C 0,C 1) -11.91 -0.000006 0.01 -11.90
403. D(C 26,C 27,C 0,H 43) -9.05 0.000044 -0.06 -9.12
404. D(C 26,C 27,C 0,C 1) 172.33 0.000176 -0.51 171.82
405. D(C 33,C 28,C 27,C 26) 171.94 0.000008 0.02 171.96
406. D(C 33,C 28,C 27,C 0) -3.90 0.000195 -0.50 -4.40
407. D(C 29,C 28,C 27,C 26) -1.16 -0.000274 0.53 -0.64
408. D(C 29,C 28,C 27,C 0) -177.00 -0.000088 0.01 -176.99
409. D(C 30,C 29,C 28,C 33) 12.73 0.000320 -0.65 12.08
410. D(C 30,C 29,C 28,C 27) -174.15 0.000577 -1.16 -175.32
411. D(C 24,C 29,C 28,C 33) -169.29 0.000095 -0.15 -169.43
412. D(C 24,C 29,C 28,C 27) 3.83 0.000353 -0.66 3.17
413. D(C 30,C 29,C 24,C 25) 174.61 -0.000348 0.73 175.34
414. D(C 30,C 29,C 24,C 23) -6.30 -0.000166 0.35 -5.94
415. D(C 28,C 29,C 24,C 25) -3.38 -0.000123 0.23 -3.16
416. D(C 28,C 29,C 24,C 23) 175.71 0.000059 -0.15 175.56
417. D(C 42,C 30,C 29,C 28) 179.50 -0.000375 0.81 180.31
418. D(C 42,C 30,C 29,C 24) 1.53 -0.000154 0.30 1.83
419. D(C 31,C 30,C 29,C 28) 5.84 0.000031 0.01 5.85
420. D(C 31,C 30,C 29,C 24) -172.13 0.000253 -0.49 -172.62
421. D(C 34,C 31,C 30,C 42) -4.58 -0.000032 0.10 -4.47
422. D(C 34,C 31,C 30,C 29) 169.05 -0.000449 0.91 169.96
423. D(C 32,C 31,C 30,C 42) 178.10 0.000236 -0.35 177.75
424. D(C 32,C 31,C 30,C 29) -8.27 -0.000181 0.45 -7.81
425. D(C 33,C 32,C 31,C 34) 174.70 0.000296 -0.71 173.98
426. D(C 33,C 32,C 31,C 30) -8.00 0.000041 -0.26 -8.26
427. D(C 5,C 32,C 31,C 34) -5.56 -0.000856 1.33 -4.23
428. D(C 5,C 32,C 31,C 30) 171.74 -0.001110 1.79 173.52
429. D(C 33,C 32,C 5,C 6) -170.94 0.000983 -1.64 -172.58
430. D(C 33,C 32,C 5,C 4) 3.70 -0.000523 1.16 4.86
431. D(C 31,C 32,C 5,C 6) 9.33 0.002153 -3.74 5.59
432. D(C 31,C 32,C 5,C 4) -176.04 0.000648 -0.93 -176.97
433. D(H 70,C 33,C 32,C 5) 89.71 0.001104 -2.06 87.65
434. D(C 28,C 33,C 32,C 31) 24.94 0.000121 -0.30 24.64
435. D(C 28,C 33,C 32,C 5) -154.80 0.001262 -2.34 -157.14
436. D(C 2,C 33,C 32,C 5) -28.19 0.000618 -1.40 -29.59
437. D(H 70,C 33,C 28,C 29) 89.03 -0.000262 0.46 89.49
438. D(H 70,C 33,C 28,C 27) -84.19 -0.000515 0.97 -83.22
439. D(C 32,C 33,C 28,C 29) -27.46 -0.000435 0.78 -26.68
440. D(C 32,C 33,C 28,C 27) 159.33 -0.000688 1.28 160.61
441. D(C 2,C 33,C 28,C 29) -153.65 0.000004 -0.07 -153.72
442. D(C 2,C 33,C 28,C 27) 33.14 -0.000249 0.43 33.57
443. D(H 70,C 33,C 2,H 45) -173.93 -0.000362 0.55 -173.37
444. D(H 70,C 33,C 2,C 3) -57.29 -0.000547 0.91 -56.38
445. D(H 70,C 33,C 2,C 1) 68.80 -0.000028 0.08 68.88
446. D(C 32,C 33,C 2,H 45) -57.20 0.000045 0.08 -57.13
447. D(C 32,C 33,C 2,C 3) 59.43 -0.000140 0.43 59.87
448. D(C 2,C 33,C 32,C 31) 151.55 -0.000522 0.63 152.19
449. D(C 32,C 33,C 2,C 1) -174.48 0.000379 -0.40 -174.87
450. D(C 28,C 33,C 2,H 45) 70.97 -0.000522 0.86 71.83
451. D(C 28,C 33,C 2,C 3) -172.39 -0.000707 1.21 -171.18
452. D(H 70,C 33,C 32,C 31) -90.55 -0.000037 -0.03 -90.58
453. D(C 28,C 33,C 2,C 1) -46.30 -0.000188 0.38 -45.92
454. D(C 36,C 34,C 31,C 32) -176.46 -0.000182 0.36 -176.09
455. D(C 36,C 34,C 31,C 30) 6.19 0.000058 -0.08 6.11
456. D(C 35,C 34,C 31,C 32) 2.80 -0.000200 0.29 3.09
457. D(C 35,C 34,C 31,C 30) -174.56 0.000040 -0.15 -174.70
458. D(C 10,C 35,C 34,C 31) 177.24 0.000037 0.07 177.31
459. D(C 6,C 35,C 34,C 36) 175.38 -0.000339 0.51 175.88
460. D(C 6,C 35,C 34,C 31) -3.88 -0.000321 0.58 -3.30
461. D(C 34,C 35,C 10,C 11) 9.71 0.000240 -0.51 9.21
462. D(C 34,C 35,C 10,C 9) -169.41 0.000189 -0.46 -169.88
463. D(C 6,C 35,C 10,C 11) -169.14 0.000592 -1.02 -170.15
464. D(C 6,C 35,C 10,C 9) 11.74 0.000542 -0.97 10.77
465. D(C 34,C 35,C 6,C 7) -176.36 0.000383 -0.73 -177.09
466. D(C 34,C 35,C 6,C 5) 7.79 0.001669 -3.08 4.71
467. D(C 10,C 35,C 6,C 7) 2.48 0.000013 -0.21 2.27
468. D(C 10,C 35,C 34,C 36) -3.50 0.000019 0.00 -3.50
469. D(C 10,C 35,C 6,C 5) -173.37 0.001299 -2.55 -175.92
470. D(C 41,C 36,C 34,C 35) 177.55 -0.000070 0.18 177.73
471. D(C 41,C 36,C 34,C 31) -3.20 -0.000093 0.11 -3.09
472. D(C 37,C 36,C 34,C 35) -3.33 0.000054 -0.06 -3.39
473. D(C 37,C 36,C 34,C 31) 175.92 0.000031 -0.13 175.79
474. D(C 38,C 37,C 36,C 34) -179.86 -0.000204 0.33 -179.52
475. D(C 11,C 37,C 36,C 41) -176.70 -0.000224 0.37 -176.33
476. D(C 11,C 37,C 36,C 34) 4.18 -0.000348 0.61 4.80
477. D(C 38,C 37,C 11,C 12) 1.19 -0.000166 0.29 1.47
478. D(C 38,C 37,C 11,C 10) -173.91 0.000466 -0.83 -174.74
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000023 -0.00 177.08
480. D(C 38,C 37,C 36,C 41) -0.74 -0.000080 0.09 -0.65
481. D(C 36,C 37,C 11,C 10) 1.99 0.000609 -1.12 0.87
482. D(C 39,C 38,C 37,C 36) -2.14 0.000067 -0.11 -2.25
483. D(C 39,C 38,C 37,C 11) 173.75 0.000214 -0.40 173.35
484. D(C 14,C 38,C 37,C 36) 178.94 -0.000013 0.01 178.95
485. D(C 14,C 38,C 37,C 11) -5.17 0.000134 -0.28 -5.45
486. D(C 39,C 38,C 14,C 15) -0.75 0.000096 -0.25 -1.00
487. D(C 39,C 38,C 14,C 13) 178.49 0.000196 -0.51 177.98
488. D(C 37,C 38,C 14,C 15) 178.19 0.000177 -0.37 177.82
489. D(C 37,C 38,C 14,C 13) -2.58 0.000277 -0.63 -3.20
490. D(C 40,C 39,C 38,C 14) -176.20 0.000060 -0.03 -176.23
491. D(C 17,C 39,C 38,C 37) -173.98 -0.000129 0.27 -173.71
492. D(C 17,C 39,C 38,C 14) 4.97 -0.000051 0.15 5.12
493. D(C 40,C 39,C 17,C 18) -7.42 -0.000050 0.10 -7.32
494. D(C 40,C 39,C 17,C 16) 175.76 -0.000130 0.22 175.98
495. D(C 38,C 39,C 17,C 18) 171.42 0.000062 -0.08 171.33
496. D(C 40,C 39,C 38,C 37) 4.86 -0.000019 0.09 4.95
497. D(C 38,C 39,C 17,C 16) -5.41 -0.000018 0.04 -5.37
498. D(C 41,C 40,C 20,C 21) -7.89 -0.000037 0.09 -7.80
499. D(C 41,C 40,C 20,C 19) 169.34 -0.000013 0.03 169.37
500. D(C 39,C 40,C 20,C 21) 173.83 0.000020 -0.01 173.83
501. D(C 39,C 40,C 20,C 19) -8.94 0.000043 -0.07 -9.00
502. D(C 41,C 40,C 39,C 38) -4.71 -0.000002 -0.05 -4.76
503. D(C 41,C 40,C 39,C 17) 174.12 0.000110 -0.23 173.89
504. D(C 20,C 40,C 39,C 38) 173.56 -0.000059 0.05 173.61
505. D(C 20,C 40,C 39,C 17) -7.61 0.000053 -0.13 -7.74
506. D(C 42,C 41,C 40,C 39) -176.70 0.000045 -0.10 -176.80
507. D(C 42,C 41,C 40,C 20) 5.01 0.000096 -0.19 4.82
508. D(C 36,C 41,C 40,C 39) 1.84 -0.000007 0.02 1.86
509. D(C 36,C 41,C 40,C 20) -176.45 0.000044 -0.07 -176.52
510. D(C 42,C 41,C 36,C 37) 179.43 -0.000001 0.08 179.51
511. D(C 42,C 41,C 36,C 34) -1.44 0.000125 -0.17 -1.61
512. D(C 40,C 41,C 36,C 37) 0.89 0.000050 -0.04 0.84
513. D(C 40,C 41,C 36,C 34) -179.99 0.000176 -0.29 -180.28
514. D(C 30,C 42,C 41,C 36) 3.03 -0.000119 0.21 3.24
515. D(C 22,C 42,C 41,C 40) 2.97 0.000005 -0.01 2.96
516. D(C 22,C 42,C 41,C 36) -175.58 0.000055 -0.14 -175.71
517. D(C 41,C 42,C 30,C 31) -0.00 0.000069 -0.18 -0.18
518. D(C 41,C 42,C 30,C 29) -173.68 0.000471 -0.97 -174.66
519. D(C 22,C 42,C 30,C 31) 178.60 -0.000107 0.17 178.77
520. D(C 22,C 42,C 30,C 29) 4.92 0.000296 -0.63 4.29
521. D(C 41,C 42,C 22,C 23) 171.95 -0.000300 0.64 172.60
522. D(C 41,C 42,C 22,C 21) -8.10 -0.000150 0.32 -7.78
523. D(C 30,C 42,C 22,C 23) -6.67 -0.000125 0.31 -6.36
524. D(C 30,C 42,C 41,C 40) -178.42 -0.000169 0.33 -178.09
525. D(C 30,C 42,C 22,C 21) 173.28 0.000025 -0.02 173.26
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 55 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.909064 -2.400664 4.552185
C 5.811187 -2.051795 3.270774
C 6.954949 -1.384565 2.567060
C 6.971353 -1.592475 1.060325
C 8.016460 -0.677356 0.431076
C 9.319064 -0.604055 1.196127
C 10.434757 -0.043696 0.584007
C 10.409792 0.468689 -0.828805
C 11.162968 1.790264 -0.878233
C 12.627124 1.509401 -0.578161
C 12.782301 0.753345 0.714746
C 14.006559 0.709224 1.338814
C 15.187340 1.326974 0.639442
C 16.559461 1.122842 1.286068
C 16.547263 0.702150 2.725393
C 17.720819 0.780048 3.441286
C 17.763389 0.442163 4.790976
C 16.641174 -0.031787 5.426025
C 16.641834 -0.298714 6.902581
C 15.745427 -1.479682 7.250628
C 14.387584 -1.328443 6.631199
C 13.266653 -1.756108 7.267337
C 11.992344 -1.726950 6.640009
C 10.834057 -2.075200 7.317405
C 9.594800 -2.093302 6.673397
C 8.390600 -2.393044 7.352682
C 7.204345 -2.440610 6.683999
C 7.148611 -2.232005 5.288947
C 8.312173 -1.935901 4.601830
C 9.539153 -1.828178 5.276173
C 10.706525 -1.428264 4.581594
C 10.625308 -1.007071 3.208079
C 9.438355 -1.134578 2.485379
C 8.291869 -1.892515 3.102055
C 11.757948 -0.411942 2.601453
C 11.647178 0.104594 1.290046
C 12.997361 -0.346533 3.287659
C 14.134478 0.165833 2.642567
C 15.382583 0.216462 3.344877
C 15.448728 -0.204192 4.693615
C 14.298693 -0.776194 5.318591
C 13.084266 -0.827038 4.627931
C 11.920396 -1.333358 5.270151
H 5.073250 -2.835473 5.082128
H 4.899341 -2.197984 2.710229
H 6.901209 -0.304625 2.780179
H 5.990146 -1.402384 0.620489
H 7.232492 -2.634152 0.853583
H 7.612886 0.340121 0.373118
H 8.202760 -1.017645 -0.589254
H 9.402272 0.581280 -1.219499
H 10.938572 -0.253373 -1.461941
H 11.050771 2.272909 -1.850481
H 10.763296 2.462105 -0.114717
H 13.069176 0.934050 -1.399688
H 13.173006 2.453932 -0.516792
H 15.000246 2.401563 0.539134
H 15.216983 0.923889 -0.377143
H 17.125282 0.373192 0.722673
H 17.126859 2.054940 1.214113
H 18.617557 1.137647 2.954449
H 18.685171 0.562484 5.342478
H 16.269483 0.596563 7.414350
H 17.660890 -0.478626 7.251264
H 16.197974 -2.399447 6.862155
H 15.656514 -1.585730 8.333676
H 13.328440 -2.150231 8.272693
H 10.889309 -2.340841 8.364022
H 8.433548 -2.593451 8.413770
H 6.286370 -2.658813 7.211739
H 8.408591 -2.947181 2.787383
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.166513 -4.536597 8.602382
1 C 6.0000 0 12.011 10.981552 -3.877331 6.180868
2 C 6.0000 0 12.011 13.142948 -2.616448 4.851040
3 C 6.0000 0 12.011 13.173948 -3.009342 2.003724
4 C 6.0000 0 12.011 15.148914 -1.280017 0.814616
5 C 6.0000 0 12.011 17.610479 -1.141499 2.260352
6 C 6.0000 0 12.011 19.718833 -0.082573 1.103614
7 C 6.0000 0 12.011 19.671656 0.885694 -1.566215
8 C 6.0000 0 12.011 21.094952 3.383109 -1.659620
9 C 6.0000 0 12.011 23.861806 2.852355 -1.092565
10 C 6.0000 0 12.011 24.155048 1.423616 1.350674
11 C 6.0000 0 12.011 26.468561 1.340239 2.529992
12 C 6.0000 0 12.011 28.699913 2.507617 1.208370
13 C 6.0000 0 12.011 31.292847 2.121863 2.430316
14 C 6.0000 0 12.011 31.269794 1.326872 5.150247
15 C 6.0000 0 12.011 33.487496 1.474076 6.503088
16 C 6.0000 0 12.011 33.567940 0.835566 9.053632
17 C 6.0000 0 12.011 31.447261 -0.060068 10.253701
18 C 6.0000 0 12.011 31.448508 -0.564488 13.043988
19 C 6.0000 0 12.011 29.754546 -2.796194 13.701701
20 C 6.0000 0 12.011 27.188593 -2.510394 12.531151
21 C 6.0000 0 12.011 25.070342 -3.318564 13.733276
22 C 6.0000 0 12.011 22.662246 -3.263462 12.547798
23 C 6.0000 0 12.011 20.473400 -3.921560 13.827892
24 C 6.0000 0 12.011 18.131544 -3.955768 12.610893
25 C 6.0000 0 12.011 15.855936 -4.522199 13.894556
26 C 6.0000 0 12.011 13.614239 -4.612084 12.630928
27 C 6.0000 0 12.011 13.508917 -4.217878 9.994662
28 C 6.0000 0 12.011 15.707731 -3.658322 8.696199
29 C 6.0000 0 12.011 18.026387 -3.454757 9.970523
30 C 6.0000 0 12.011 20.232399 -2.699028 8.657958
31 C 6.0000 0 12.011 20.078923 -1.903089 6.062391
32 C 6.0000 0 12.011 17.835906 -2.144043 4.696685
33 C 6.0000 0 12.011 15.669362 -3.576335 5.862035
34 C 6.0000 0 12.011 22.219302 -0.778458 4.916034
35 C 6.0000 0 12.011 22.009977 0.197654 2.437833
36 C 6.0000 0 12.011 24.561453 -0.654853 6.212775
37 C 6.0000 0 12.011 26.710293 0.313379 4.993728
38 C 6.0000 0 12.011 29.068870 0.409055 6.320901
39 C 6.0000 0 12.011 29.193866 -0.385867 8.869647
40 C 6.0000 0 12.011 27.020613 -1.466793 10.050681
41 C 6.0000 0 12.011 24.725680 -1.562876 8.745521
42 C 6.0000 0 12.011 22.526285 -2.519682 9.959142
43 H 1.0000 0 1.008 9.587054 -5.358268 9.603830
44 H 1.0000 0 1.008 9.258412 -4.153587 5.121590
45 H 1.0000 0 1.008 13.041395 -0.575657 5.253776
46 H 1.0000 0 1.008 11.319736 -2.650122 1.172554
47 H 1.0000 0 1.008 13.667430 -4.977827 1.613037
48 H 1.0000 0 1.008 14.386270 0.642735 0.705090
49 H 1.0000 0 1.008 15.500970 -1.923071 -1.113529
50 H 1.0000 0 1.008 17.767719 1.098461 -2.304520
51 H 1.0000 0 1.008 20.670905 -0.478806 -2.762667
52 H 1.0000 0 1.008 20.882930 4.295175 -3.496902
53 H 1.0000 0 1.008 20.339682 4.652704 -0.216784
54 H 1.0000 0 1.008 24.697163 1.765099 -2.645027
55 H 1.0000 0 1.008 24.893374 4.637259 -0.976595
56 H 1.0000 0 1.008 28.346358 4.538297 1.018816
57 H 1.0000 0 1.008 28.755930 1.745898 -0.712698
58 H 1.0000 0 1.008 32.362094 0.705231 1.365654
59 H 1.0000 0 1.008 32.365073 3.883275 2.294341
60 H 1.0000 0 1.008 35.182085 2.149842 5.583100
61 H 1.0000 0 1.008 35.309856 1.062941 10.095820
62 H 1.0000 0 1.008 30.744867 1.127341 14.011092
63 H 1.0000 0 1.008 33.374245 -0.904473 13.702903
64 H 1.0000 0 1.008 30.609734 -4.534298 12.967594
65 H 1.0000 0 1.008 29.586524 -2.996596 15.748365
66 H 1.0000 0 1.008 25.187101 -4.063347 15.633124
67 H 1.0000 0 1.008 20.577813 -4.423549 15.805712
68 H 1.0000 0 1.008 15.937096 -4.900913 15.899722
69 H 1.0000 0 1.008 11.879518 -5.024429 13.628212
70 H 1.0000 0 1.008 15.889934 -5.569365 5.267391
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:56.589
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.45656253303447
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5068234 -0.108507E+03 0.100E-01 1.50 0.0 T
2 -108.5068246 -0.118791E-05 0.589E-02 1.50 1.0 T
3 -108.5068076 0.169652E-04 0.145E-02 1.50 1.0 T
4 -108.5068260 -0.183911E-04 0.192E-03 1.50 6.2 T
5 -108.5068261 -0.143148E-06 0.987E-04 1.50 12.0 T
6 -108.5068262 -0.210205E-07 0.459E-04 1.50 25.9 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6498714 -17.6839
... ... ... ...
94 2.0000 -0.3837036 -10.4411
95 2.0000 -0.3822961 -10.4028
96 2.0000 -0.3820604 -10.3964
97 2.0000 -0.3723812 -10.1330
98 2.0000 -0.3667379 -9.9794
99 2.0000 -0.3624175 -9.8619
100 2.0000 -0.3344940 -9.1020 (HOMO)
101 -0.2794212 -7.6034 (LUMO)
102 -0.2453193 -6.6755
103 -0.2393170 -6.5121
104 -0.2280448 -6.2054
105 -0.2189993 -5.9593
... ... ...
200 0.7605463 20.6955
-------------------------------------------------------------
HL-Gap 0.0550728 Eh 1.4986 eV
Fermi-level -0.3069576 Eh -8.3527 eV
SCC (total) 0 d, 0 h, 0 min, 0.138 sec
SCC setup ... 0 min, 0.001 sec ( 0.457%)
Dispersion ... 0 min, 0.002 sec ( 1.095%)
classical contributions ... 0 min, 0.000 sec ( 0.261%)
integral evaluation ... 0 min, 0.020 sec ( 14.456%)
iterations ... 0 min, 0.038 sec ( 27.525%)
molecular gradient ... 0 min, 0.077 sec ( 55.560%)
printout ... 0 min, 0.001 sec ( 0.635%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.576648556936 Eh ::
:: gradient norm 0.014804588496 Eh/a0 ::
:: HOMO-LUMO gap 1.498607509947 eV ::
::.................................................::
:: SCC energy -108.506826163917 Eh ::
:: -> isotropic ES 0.005606701668 Eh ::
:: -> anisotropic ES 0.012080431488 Eh ::
:: -> anisotropic XC 0.046760810900 Eh ::
:: -> dispersion -0.113085392543 Eh ::
:: repulsion energy 1.930455108377 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.576648556936 Eh |
| GRADIENT NORM 0.014804588496 Eh/α |
| HOMO-LUMO GAP 1.498607509947 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:56.757
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.167 sec
* cpu-time: 0 d, 0 h, 0 min, 0.167 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.139 sec
* cpu-time: 0 d, 0 h, 0 min, 0.138 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.576648556940
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.576648557 Eh
Current gradient norm .... 0.014804588 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 .... 0.862437909
Lowest eigenvalues of augmented Hessian:
-0.003641632 0.006291797 0.010194135 0.014064321 0.014951299
Length of the computed step .... 0.586897755
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.003642
iter: 1 x= -0.007470 g= 66.471615 f(x)= 0.254449
iter: 2 x= -0.011117 g= 25.788187 f(x)= 0.094064
iter: 3 x= -0.013185 g= 12.993829 f(x)= 0.026872
iter: 4 x= -0.013616 g= 9.360509 f(x)= 0.004031
iter: 5 x= -0.013630 g= 8.780600 f(x)= 0.000127
iter: 6 x= -0.013630 g= 8.762020 f(x)= 0.000000
iter: 7 x= -0.013630 g= 8.762000 f(x)= 0.000000
iter: 8 x= -0.013630 g= 8.762000 f(x)= 0.000000
The output lambda is .... -0.013630 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0331884549 RMS(Int)= 0.0130973535
Iter 1: RMS(Cart)= 0.0005923267 RMS(Int)= 0.0002112365
Iter 2: RMS(Cart)= 0.0000164228 RMS(Int)= 0.0000081597
Iter 3: RMS(Cart)= 0.0000006373 RMS(Int)= 0.0000002986
Iter 4: RMS(Cart)= 0.0000000227 RMS(Int)= 0.0000000129
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0022429155 0.0000050000 NO
RMS gradient 0.0003029610 0.0001000000 NO
MAX gradient 0.0015084182 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0695476399 0.0040000000 NO
........................................................
Max(Bonds) 0.0019 Max(Angles) 0.75
Max(Dihed) 3.98 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) 1.3317 0.000123 -0.0000 1.3316
2. B(C 2,C 1) 1.4995 0.000107 0.0006 1.5001
3. B(C 3,C 2) 1.5211 -0.000063 0.0007 1.5218
4. B(C 4,C 3) 1.5250 0.000038 0.0006 1.5256
5. B(C 5,C 4) 1.5124 -0.000311 0.0002 1.5127
6. B(C 6,C 5) 1.3905 0.000973 -0.0018 1.3886
7. B(C 7,C 6) 1.5031 0.000258 0.0001 1.5031
8. B(C 8,C 7) 1.5219 0.000298 -0.0004 1.5215
9. B(C 9,C 8) 1.5207 -0.000004 -0.0004 1.5204
10. B(C 10,C 9) 1.5058 -0.000091 -0.0003 1.5055
11. B(C 11,C 10) 1.3749 -0.000347 -0.0003 1.3745
12. B(C 12,C 11) 1.5050 -0.000004 0.0002 1.5052
13. B(C 13,C 12) 1.5305 0.000074 -0.0003 1.5302
14. B(C 14,C 13) 1.4996 -0.000013 -0.0002 1.4994
15. B(C 15,C 14) 1.3769 -0.000007 -0.0002 1.3767
16. B(C 16,C 15) 1.3920 0.000024 0.0003 1.3922
17. B(C 17,C 16) 1.3738 0.000048 -0.0001 1.3737
18. B(C 18,C 17) 1.5005 -0.000037 0.0000 1.5005
19. B(C 19,C 18) 1.5229 0.000010 -0.0000 1.5229
20. B(C 20,C 19) 1.5001 0.000044 -0.0000 1.5001
21. B(C 21,C 20) 1.3580 -0.000055 0.0001 1.3580
22. B(C 22,C 21) 1.4207 0.000062 -0.0000 1.4206
23. B(C 23,C 22) 1.3863 -0.000030 -0.0000 1.3863
24. B(C 24,C 23) 1.3967 0.000109 -0.0001 1.3966
25. B(C 25,C 24) 1.4147 -0.000040 0.0002 1.4149
26. B(C 26,C 25) 1.3626 0.000164 -0.0001 1.3625
27. B(C 27,C 26) 1.4117 -0.000097 -0.0002 1.4115
28. B(C 27,C 0) 1.4518 -0.000198 0.0001 1.4519
29. B(C 28,C 27) 1.3834 0.000077 -0.0003 1.3830
30. B(C 29,C 28) 1.4042 -0.000061 0.0004 1.4046
31. B(C 29,C 24) 1.4232 -0.000063 0.0001 1.4234
32. B(C 30,C 29) 1.4160 0.000108 -0.0002 1.4159
33. B(C 31,C 30) 1.4389 -0.000221 0.0007 1.4396
34. B(C 32,C 31) 1.3955 0.000260 -0.0010 1.3945
35. B(C 32,C 5) 1.3992 -0.000691 0.0004 1.3996
36. B(C 33,C 32) 1.5064 0.000557 -0.0019 1.5045
37. B(C 33,C 28) 1.5005 0.000201 -0.0012 1.4993
38. B(C 33,C 2) 1.5270 0.000164 0.0001 1.5271
39. B(C 34,C 31) 1.4160 0.000217 -0.0000 1.4160
40. B(C 35,C 34) 1.4138 0.000218 0.0000 1.4138
41. B(C 35,C 10) 1.4284 0.000564 -0.0005 1.4279
42. B(C 35,C 6) 1.4108 -0.000816 0.0011 1.4119
43. B(C 36,C 34) 1.4182 -0.000071 0.0004 1.4186
44. B(C 37,C 36) 1.4042 -0.000096 -0.0001 1.4041
45. B(C 37,C 11) 1.4182 0.000190 -0.0001 1.4181
46. B(C 38,C 37) 1.4330 -0.000225 0.0001 1.4331
47. B(C 38,C 14) 1.4057 -0.000013 0.0002 1.4059
48. B(C 39,C 38) 1.4144 -0.000027 -0.0003 1.4140
49. B(C 39,C 17) 1.4100 0.000096 0.0000 1.4100
50. B(C 40,C 39) 1.4284 -0.000116 0.0001 1.4285
51. B(C 40,C 20) 1.4268 -0.000033 0.0000 1.4268
52. B(C 41,C 40) 1.3980 0.000228 -0.0002 1.3978
53. B(C 41,C 36) 1.4265 0.000008 -0.0000 1.4264
54. B(C 42,C 41) 1.4225 0.000083 -0.0002 1.4223
55. B(C 42,C 30) 1.3988 0.000164 -0.0004 1.3984
56. B(C 42,C 22) 1.4271 0.000045 0.0000 1.4271
57. B(H 43,C 0) 1.0810 0.000019 -0.0000 1.0810
58. B(H 44,C 1) 1.0803 -0.000044 0.0002 1.0805
59. B(H 45,C 2) 1.1021 0.000072 -0.0005 1.1015
60. B(H 46,C 3) 1.0920 -0.000056 0.0002 1.0921
61. B(H 47,C 3) 1.0936 0.000056 -0.0001 1.0935
62. B(H 48,C 4) 1.0961 0.000052 0.0005 1.0966
63. B(H 49,C 4) 1.0916 -0.000086 -0.0001 1.0915
64. B(H 50,C 7) 1.0865 -0.000190 0.0005 1.0869
65. B(H 51,C 7) 1.0963 0.000041 0.0001 1.0963
66. B(H 52,C 8) 1.0912 -0.000068 0.0002 1.0915
67. B(H 53,C 8) 1.0927 0.000012 -0.0001 1.0927
68. B(H 54,C 9) 1.0961 0.000001 -0.0001 1.0959
69. B(H 55,C 9) 1.0927 0.000010 0.0000 1.0927
70. B(H 56,C 12) 1.0954 -0.000053 0.0002 1.0956
71. B(H 57,C 12) 1.0940 0.000055 -0.0002 1.0938
72. B(H 58,C 13) 1.0952 -0.000036 0.0001 1.0954
73. B(H 59,C 13) 1.0936 0.000032 -0.0001 1.0935
74. B(H 60,C 15) 1.0812 0.000012 -0.0000 1.0812
75. B(H 61,C 16) 1.0809 0.000002 -0.0000 1.0809
76. B(H 62,C 18) 1.0964 0.000008 0.0000 1.0964
77. B(H 63,C 18) 1.0920 0.000004 -0.0000 1.0920
78. B(H 64,C 19) 1.0962 -0.000010 0.0000 1.0962
79. B(H 65,C 19) 1.0919 0.000008 -0.0000 1.0918
80. B(H 66,C 21) 1.0816 0.000012 -0.0000 1.0816
81. B(H 67,C 23) 1.0812 -0.000016 0.0001 1.0813
82. B(H 68,C 25) 1.0807 -0.000014 0.0000 1.0807
83. B(H 69,C 26) 1.0811 0.000005 0.0000 1.0811
84. B(H 70,C 33) 1.1068 -0.000117 0.0006 1.1074
85. A(C 1,C 0,C 27) 121.38 0.000044 0.07 121.44
86. A(C 27,C 0,H 43) 117.26 -0.000128 0.03 117.29
87. A(C 1,C 0,H 43) 121.35 0.000082 -0.08 121.27
88. A(C 0,C 1,C 2) 120.80 -0.000194 0.26 121.07
89. A(C 0,C 1,H 44) 121.73 0.000112 -0.12 121.61
90. A(C 2,C 1,H 44) 117.42 0.000087 -0.15 117.27
91. A(C 33,C 2,H 45) 107.51 -0.000402 0.75 108.27
92. A(C 3,C 2,C 33) 106.99 0.000025 -0.10 106.89
93. A(C 1,C 2,H 45) 107.94 -0.000056 0.09 108.03
94. A(C 1,C 2,C 33) 110.82 0.000163 -0.23 110.58
95. A(C 1,C 2,C 3) 114.35 0.000096 -0.36 113.99
96. A(C 3,C 2,H 45) 109.03 0.000141 -0.07 108.95
97. A(C 2,C 3,C 4) 109.52 -0.000068 0.16 109.67
98. A(C 4,C 3,H 46) 110.19 0.000188 -0.41 109.78
99. A(C 2,C 3,H 47) 108.66 -0.000039 -0.03 108.63
100. A(C 4,C 3,H 47) 109.26 -0.000147 0.36 109.62
101. A(C 2,C 3,H 46) 111.44 0.000059 -0.05 111.39
102. A(H 46,C 3,H 47) 107.71 0.000001 -0.01 107.70
103. A(C 3,C 4,H 48) 109.06 0.000368 -0.44 108.62
104. A(C 3,C 4,H 49) 108.40 -0.000211 0.25 108.65
105. A(C 5,C 4,H 48) 107.39 -0.000067 -0.28 107.11
106. A(C 3,C 4,C 5) 114.24 -0.000262 0.34 114.58
107. A(H 48,C 4,H 49) 107.62 -0.000003 -0.08 107.55
108. A(C 5,C 4,H 49) 109.93 0.000195 0.15 110.08
109. A(C 4,C 5,C 6) 119.20 -0.000113 0.02 119.23
110. A(C 4,C 5,C 32) 121.41 0.000659 -0.19 121.22
111. A(C 6,C 5,C 32) 119.34 -0.000583 0.31 119.65
112. A(C 7,C 6,C 35) 116.67 0.000125 0.37 117.04
113. A(C 5,C 6,C 35) 120.77 -0.000298 0.13 120.90
114. A(C 5,C 6,C 7) 122.54 0.000151 -0.41 122.13
115. A(C 6,C 7,H 51) 108.08 -0.000125 0.15 108.23
116. A(C 8,C 7,H 50) 110.93 0.000156 -0.31 110.62
117. A(C 6,C 7,H 50) 112.88 0.000170 -0.28 112.60
118. A(C 6,C 7,C 8) 108.56 -0.000164 0.37 108.93
119. A(H 50,C 7,H 51) 107.93 -0.000029 -0.05 107.88
120. A(C 8,C 7,H 51) 108.33 -0.000020 0.13 108.46
121. A(C 7,C 8,C 9) 108.04 -0.000231 0.38 108.42
122. A(C 9,C 8,H 52) 110.88 0.000101 -0.16 110.73
123. A(C 7,C 8,H 52) 111.23 0.000157 -0.30 110.93
124. A(C 9,C 8,H 53) 109.14 -0.000033 0.02 109.16
125. A(H 52,C 8,H 53) 108.24 -0.000030 -0.00 108.24
126. A(C 7,C 8,H 53) 109.28 0.000034 0.06 109.34
127. A(C 8,C 9,H 55) 109.42 0.000120 -0.14 109.28
128. A(C 10,C 9,H 55) 109.53 0.000007 -0.15 109.39
129. A(C 8,C 9,C 10) 111.18 -0.000068 0.11 111.29
130. A(C 10,C 9,H 54) 109.78 -0.000027 0.11 109.89
131. A(C 8,C 9,H 54) 109.72 0.000028 0.02 109.73
132. A(H 54,C 9,H 55) 107.12 -0.000060 0.05 107.17
133. A(C 11,C 10,C 35) 120.68 0.000183 0.02 120.70
134. A(C 9,C 10,C 35) 119.47 0.000153 -0.01 119.46
135. A(C 9,C 10,C 11) 119.84 -0.000335 -0.01 119.83
136. A(C 10,C 11,C 37) 120.66 0.000075 0.05 120.71
137. A(C 12,C 11,C 37) 120.91 -0.000116 -0.09 120.82
138. A(C 10,C 11,C 12) 118.33 0.000025 0.05 118.38
139. A(H 56,C 12,H 57) 106.32 -0.000046 0.06 106.38
140. A(C 13,C 12,H 57) 108.61 0.000152 -0.09 108.53
141. A(C 11,C 12,C 13) 116.89 0.000029 -0.12 116.77
142. A(C 11,C 12,H 57) 107.57 -0.000120 0.09 107.66
143. A(C 13,C 12,H 56) 108.82 -0.000080 0.05 108.88
144. A(C 11,C 12,H 56) 108.13 0.000057 0.02 108.15
145. A(C 12,C 13,C 14) 115.83 0.000059 -0.13 115.70
146. A(H 58,C 13,H 59) 106.35 -0.000013 0.03 106.38
147. A(C 12,C 13,H 59) 108.88 0.000067 0.02 108.90
148. A(C 14,C 13,H 59) 107.85 -0.000107 0.12 107.96
149. A(C 14,C 13,H 58) 107.81 -0.000014 0.01 107.82
150. A(C 12,C 13,H 58) 109.70 0.000000 -0.03 109.67
151. A(C 13,C 14,C 15) 118.44 -0.000103 0.14 118.58
152. A(C 15,C 14,C 38) 119.77 0.000009 0.01 119.78
153. A(C 13,C 14,C 38) 121.78 0.000095 -0.15 121.63
154. A(C 14,C 15,C 16) 121.10 0.000002 -0.02 121.07
155. A(C 16,C 15,H 60) 119.44 0.000010 -0.00 119.44
156. A(C 14,C 15,H 60) 119.44 -0.000013 0.03 119.46
157. A(C 15,C 16,H 61) 119.59 -0.000014 0.00 119.59
158. A(C 17,C 16,H 61) 119.95 0.000018 -0.01 119.94
159. A(C 15,C 16,C 17) 120.46 -0.000004 0.01 120.47
160. A(C 18,C 17,C 39) 119.33 -0.000025 -0.05 119.28
161. A(C 16,C 17,C 39) 119.53 -0.000019 0.01 119.54
162. A(C 16,C 17,C 18) 121.06 0.000046 0.03 121.09
163. A(C 19,C 18,H 62) 109.06 -0.000041 0.01 109.08
164. A(C 19,C 18,H 63) 110.40 -0.000025 0.03 110.43
165. A(H 62,C 18,H 63) 107.60 0.000027 -0.00 107.60
166. A(C 17,C 18,H 63) 110.12 -0.000060 0.07 110.19
167. A(C 17,C 18,H 62) 108.30 0.000017 -0.04 108.26
168. A(C 17,C 18,C 19) 111.26 0.000081 -0.07 111.18
169. A(C 20,C 19,H 65) 110.22 -0.000026 0.06 110.28
170. A(C 20,C 19,H 64) 108.18 0.000047 -0.04 108.13
171. A(C 18,C 19,C 20) 111.11 0.000009 -0.05 111.07
172. A(C 18,C 19,H 64) 109.07 -0.000022 -0.00 109.07
173. A(H 64,C 19,H 65) 107.68 0.000004 0.00 107.68
174. A(C 18,C 19,H 65) 110.48 -0.000011 0.03 110.51
175. A(C 19,C 20,C 21) 121.47 0.000015 0.02 121.48
176. A(C 21,C 20,C 40) 120.09 0.000073 0.01 120.10
177. A(C 19,C 20,C 40) 118.38 -0.000087 -0.03 118.35
178. A(C 20,C 21,C 22) 121.81 0.000077 -0.02 121.79
179. A(C 22,C 21,H 66) 117.98 -0.000043 0.03 118.01
180. A(C 20,C 21,H 66) 120.20 -0.000034 -0.01 120.19
181. A(C 21,C 22,C 23) 121.91 0.000144 -0.02 121.88
182. A(C 23,C 22,C 42) 119.75 -0.000020 -0.00 119.74
183. A(C 21,C 22,C 42) 118.34 -0.000123 0.03 118.37
184. A(C 22,C 23,C 24) 121.28 0.000022 0.04 121.32
185. A(C 24,C 23,H 67) 119.24 -0.000017 -0.02 119.22
186. A(C 22,C 23,H 67) 119.47 -0.000005 -0.01 119.46
187. A(C 23,C 24,C 29) 119.01 0.000060 -0.00 119.01
188. A(C 23,C 24,C 25) 122.45 0.000104 -0.02 122.43
189. A(C 25,C 24,C 29) 118.53 -0.000162 0.02 118.55
190. A(C 24,C 25,C 26) 120.85 -0.000087 0.02 120.87
191. A(C 26,C 25,H 68) 120.66 0.000049 -0.04 120.63
192. A(C 24,C 25,H 68) 118.48 0.000038 0.01 118.50
193. A(C 25,C 26,C 27) 120.94 0.000138 -0.03 120.92
194. A(C 27,C 26,H 69) 118.60 -0.000080 0.04 118.64
195. A(C 25,C 26,H 69) 120.45 -0.000058 -0.01 120.43
196. A(C 26,C 27,C 28) 119.29 -0.000005 0.03 119.32
197. A(C 0,C 27,C 28) 119.40 0.000107 -0.10 119.30
198. A(C 0,C 27,C 26) 121.20 -0.000113 0.11 121.31
199. A(C 29,C 28,C 33) 119.31 0.000208 0.04 119.35
200. A(C 27,C 28,C 33) 119.42 0.000045 -0.11 119.31
201. A(C 27,C 28,C 29) 120.85 -0.000240 0.03 120.88
202. A(C 28,C 29,C 30) 120.43 -0.000260 0.07 120.49
203. A(C 24,C 29,C 30) 120.13 -0.000090 -0.01 120.12
204. A(C 24,C 29,C 28) 119.43 0.000346 -0.05 119.38
205. A(C 31,C 30,C 42) 119.93 -0.000123 -0.01 119.92
206. A(C 29,C 30,C 42) 119.55 0.000045 0.05 119.60
207. A(C 29,C 30,C 31) 120.29 0.000055 0.03 120.32
208. A(C 32,C 31,C 34) 119.79 -0.000586 0.07 119.86
209. A(C 30,C 31,C 34) 119.13 0.000132 0.07 119.20
210. A(C 30,C 31,C 32) 121.04 0.000449 -0.12 120.92
211. A(C 31,C 32,C 33) 118.77 -0.000592 0.19 118.96
212. A(C 5,C 32,C 33) 120.20 -0.000339 -0.12 120.08
213. A(C 5,C 32,C 31) 121.00 0.000948 -0.11 120.89
214. A(C 28,C 33,C 32) 114.42 0.000007 0.14 114.56
215. A(C 2,C 33,C 32) 110.83 -0.000064 0.21 111.04
216. A(C 2,C 33,C 28) 111.82 -0.000220 0.33 112.15
217. A(C 32,C 33,H 70) 106.43 0.000084 -0.20 106.23
218. A(C 28,C 33,H 70) 104.78 -0.000013 -0.09 104.70
219. A(C 2,C 33,H 70) 108.04 0.000249 -0.49 107.55
220. A(C 35,C 34,C 36) 120.03 0.000279 -0.00 120.03
221. A(C 31,C 34,C 36) 120.74 0.000047 -0.11 120.63
222. A(C 31,C 34,C 35) 119.23 -0.000326 0.11 119.33
223. A(C 10,C 35,C 34) 118.51 -0.000500 0.02 118.53
224. A(C 6,C 35,C 34) 119.55 0.000723 -0.10 119.45
225. A(C 6,C 35,C 10) 121.94 -0.000224 0.07 122.02
226. A(C 37,C 36,C 41) 120.35 0.000169 -0.02 120.33
227. A(C 34,C 36,C 41) 119.49 -0.000192 0.04 119.53
228. A(C 34,C 36,C 37) 120.15 0.000024 -0.03 120.12
229. A(C 36,C 37,C 38) 119.54 -0.000090 0.02 119.56
230. A(C 11,C 37,C 38) 121.03 0.000184 -0.01 121.03
231. A(C 11,C 37,C 36) 119.28 -0.000091 -0.02 119.26
232. A(C 37,C 38,C 39) 119.84 0.000062 -0.01 119.83
233. A(C 14,C 38,C 39) 118.96 0.000030 0.01 118.97
234. A(C 14,C 38,C 37) 121.19 -0.000091 -0.00 121.18
235. A(C 38,C 39,C 40) 119.91 0.000090 -0.02 119.90
236. A(C 17,C 39,C 40) 120.17 -0.000073 0.03 120.20
237. A(C 17,C 39,C 38) 119.90 -0.000016 -0.02 119.88
238. A(C 39,C 40,C 41) 119.85 -0.000091 0.02 119.87
239. A(C 20,C 40,C 41) 119.64 -0.000081 0.03 119.67
240. A(C 20,C 40,C 39) 120.49 0.000172 -0.05 120.44
241. A(C 40,C 41,C 42) 120.04 -0.000048 -0.02 120.03
242. A(C 36,C 41,C 42) 119.62 0.000183 0.02 119.64
243. A(C 36,C 41,C 40) 120.32 -0.000135 -0.01 120.32
244. A(C 30,C 42,C 41) 120.79 -0.000045 -0.02 120.77
245. A(C 22,C 42,C 41) 119.36 0.000084 0.02 119.38
246. A(C 22,C 42,C 30) 119.84 -0.000041 0.00 119.84
247. D(C 2,C 1,C 0,C 27) -4.17 -0.000257 0.78 -3.39
248. D(H 44,C 1,C 0,C 27) 178.42 -0.000388 1.15 179.57
249. D(H 44,C 1,C 0,H 43) -0.61 -0.000208 0.55 -0.06
250. D(C 2,C 1,C 0,H 43) 176.80 -0.000078 0.18 176.98
251. D(C 3,C 2,C 1,H 44) -28.12 0.000694 -1.92 -30.04
252. D(C 33,C 2,C 1,C 0) 33.35 0.000344 -0.99 32.36
253. D(C 33,C 2,C 1,H 44) -149.13 0.000469 -1.35 -150.48
254. D(H 45,C 2,C 1,H 44) 93.39 0.000896 -2.18 91.21
255. D(H 45,C 2,C 1,C 0) -84.13 0.000771 -1.83 -85.96
256. D(C 3,C 2,C 1,C 0) 154.36 0.000568 -1.56 152.80
257. D(H 46,C 3,C 2,C 33) 170.90 -0.000393 1.18 172.09
258. D(C 4,C 3,C 2,C 33) -66.92 -0.000163 0.75 -66.17
259. D(C 4,C 3,C 2,C 1) 169.99 -0.000453 1.36 171.34
260. D(H 47,C 3,C 2,C 33) 52.37 -0.000405 1.25 53.63
261. D(H 46,C 3,C 2,C 1) 47.80 -0.000684 1.79 49.60
262. D(H 47,C 3,C 2,H 45) 168.36 -0.000791 2.05 170.41
263. D(C 4,C 3,C 2,H 45) 49.07 -0.000549 1.54 50.61
264. D(H 47,C 3,C 2,C 1) -70.73 -0.000695 1.86 -68.86
265. D(H 46,C 3,C 2,H 45) -73.11 -0.000780 1.98 -71.13
266. D(H 48,C 4,C 3,C 2) -77.85 0.000056 -0.13 -77.97
267. D(C 5,C 4,C 3,C 2) 42.31 0.000063 -0.56 41.75
268. D(H 48,C 4,C 3,H 47) 163.24 0.000233 -0.39 162.85
269. D(H 49,C 4,C 3,C 2) 165.25 -0.000024 0.07 165.32
270. D(H 49,C 4,C 3,H 46) -71.82 0.000129 -0.16 -71.98
271. D(H 49,C 4,C 3,H 47) 46.33 0.000153 -0.19 46.14
272. D(C 5,C 4,C 3,H 46) 165.23 0.000215 -0.78 164.45
273. D(C 5,C 4,C 3,H 47) -76.61 0.000240 -0.82 -77.43
274. D(H 48,C 4,C 3,H 46) 45.08 0.000209 -0.35 44.72
275. D(C 6,C 5,C 4,H 48) -72.70 -0.000613 1.75 -70.94
276. D(C 6,C 5,C 4,H 49) 44.12 -0.000551 1.56 45.67
277. D(C 6,C 5,C 4,C 3) 166.22 -0.000865 2.27 168.49
278. D(C 32,C 5,C 4,H 48) 109.83 0.000399 -0.73 109.10
279. D(C 32,C 5,C 4,H 49) -133.36 0.000461 -0.92 -134.28
280. D(C 32,C 5,C 4,C 3) -11.25 0.000147 -0.21 -11.46
281. D(C 35,C 6,C 5,C 4) 176.70 -0.000549 1.46 178.16
282. D(C 35,C 6,C 5,C 32) -5.78 -0.001508 3.86 -1.92
283. D(C 7,C 6,C 5,C 4) -1.43 0.000308 -0.74 -2.17
284. D(C 7,C 6,C 5,C 32) 176.10 -0.000651 1.66 177.76
285. D(H 51,C 7,C 6,C 35) 76.69 -0.000652 1.88 78.57
286. D(H 50,C 7,C 6,C 5) 14.18 -0.001499 3.84 18.02
287. D(C 8,C 7,C 6,C 35) -40.60 -0.000472 1.43 -39.17
288. D(C 8,C 7,C 6,C 5) 137.59 -0.001303 3.54 141.13
289. D(H 51,C 7,C 6,C 5) -105.11 -0.001484 3.98 -101.13
290. D(H 50,C 7,C 6,C 35) -164.02 -0.000667 1.74 -162.28
291. D(H 53,C 8,C 7,H 51) -169.51 0.000759 -1.95 -171.47
292. D(H 53,C 8,C 7,H 50) 72.19 0.000715 -1.79 70.40
293. D(H 52,C 8,C 7,H 51) 71.04 0.000677 -1.81 69.23
294. D(H 52,C 8,C 7,C 6) -171.83 0.000428 -1.35 -173.18
295. D(H 52,C 8,C 7,H 50) -47.25 0.000633 -1.64 -48.90
296. D(C 9,C 8,C 7,H 51) -50.88 0.000606 -1.68 -52.56
297. D(H 53,C 8,C 7,C 6) -52.38 0.000511 -1.50 -53.88
298. D(C 9,C 8,C 7,H 50) -169.17 0.000562 -1.52 -170.69
299. D(C 9,C 8,C 7,C 6) 66.25 0.000357 -1.23 65.02
300. D(H 55,C 9,C 8,H 53) -56.10 -0.000105 0.38 -55.72
301. D(H 55,C 9,C 8,C 7) -174.82 0.000005 0.08 -174.74
302. D(H 55,C 9,C 8,H 52) 63.04 -0.000102 0.29 63.34
303. D(H 54,C 9,C 8,H 52) -54.21 -0.000116 0.31 -53.90
304. D(H 54,C 9,C 8,H 53) -173.35 -0.000119 0.40 -172.95
305. D(C 10,C 9,C 8,H 53) 65.02 -0.000060 0.18 65.20
306. D(H 54,C 9,C 8,C 7) 67.93 -0.000009 0.09 68.02
307. D(C 10,C 9,C 8,H 52) -175.84 -0.000057 0.09 -175.75
308. D(C 10,C 9,C 8,C 7) -53.70 0.000050 -0.13 -53.83
309. D(C 11,C 10,C 9,C 8) -162.89 -0.000362 1.07 -161.82
310. D(C 11,C 10,C 9,H 54) 75.51 -0.000334 0.91 76.42
311. D(C 35,C 10,C 9,H 55) 137.25 -0.000200 0.88 138.13
312. D(C 35,C 10,C 9,C 8) 16.20 -0.000312 1.08 17.28
313. D(C 11,C 10,C 9,H 55) -41.84 -0.000250 0.87 -40.97
314. D(C 35,C 10,C 9,H 54) -105.39 -0.000284 0.92 -104.48
315. D(C 37,C 11,C 10,C 35) -7.94 -0.000349 0.87 -7.07
316. D(C 37,C 11,C 10,C 9) 171.14 -0.000299 0.88 172.02
317. D(C 12,C 11,C 10,C 35) 175.75 -0.000063 0.17 175.92
318. D(C 12,C 11,C 10,C 9) -5.17 -0.000013 0.19 -4.98
319. D(H 57,C 12,C 11,C 37) 132.78 -0.000152 0.84 133.62
320. D(H 57,C 12,C 11,C 10) -50.91 -0.000432 1.53 -49.38
321. D(H 56,C 12,C 11,C 37) -112.77 -0.000238 0.96 -111.81
322. D(H 56,C 12,C 11,C 10) 63.53 -0.000517 1.65 65.19
323. D(C 13,C 12,C 11,C 37) 10.37 -0.000277 0.96 11.33
324. D(C 13,C 12,C 11,C 10) -173.32 -0.000557 1.65 -171.67
325. D(H 59,C 13,C 12,H 56) -16.65 0.000661 -2.00 -18.65
326. D(H 58,C 13,C 12,H 57) -17.31 0.000623 -1.97 -19.29
327. D(H 58,C 13,C 12,H 56) -132.66 0.000639 -2.03 -134.69
328. D(H 58,C 13,C 12,C 11) 104.55 0.000608 -2.01 102.54
329. D(H 59,C 13,C 12,C 11) -139.44 0.000630 -1.97 -141.42
330. D(C 14,C 13,C 12,H 57) -139.61 0.000598 -1.87 -141.48
331. D(C 14,C 13,C 12,H 56) 105.05 0.000614 -1.92 103.13
332. D(H 59,C 13,C 12,H 57) 98.69 0.000645 -1.94 96.75
333. D(C 14,C 13,C 12,C 11) -17.74 0.000583 -1.90 -19.64
334. D(C 38,C 14,C 13,H 58) -108.52 -0.000611 1.98 -106.54
335. D(C 38,C 14,C 13,H 59) 137.01 -0.000535 1.88 138.90
336. D(C 15,C 14,C 13,H 58) 70.47 -0.000521 1.64 72.12
337. D(C 15,C 14,C 13,H 59) -43.99 -0.000445 1.55 -42.44
338. D(C 38,C 14,C 13,C 12) 14.77 -0.000580 1.86 16.63
339. D(C 15,C 14,C 13,C 12) -166.24 -0.000490 1.52 -164.71
340. D(H 60,C 15,C 14,C 38) 178.90 -0.000047 0.10 179.00
341. D(H 60,C 15,C 14,C 13) -0.11 -0.000136 0.43 0.32
342. D(C 16,C 15,C 14,C 38) -2.94 -0.000068 0.19 -2.74
343. D(C 16,C 15,C 14,C 13) 178.05 -0.000157 0.53 178.57
344. D(H 61,C 16,C 15,C 14) -176.75 -0.000023 0.03 -176.72
345. D(C 17,C 16,C 15,H 60) -179.10 -0.000052 0.21 -178.90
346. D(C 17,C 16,C 15,C 14) 2.74 -0.000030 0.11 2.85
347. D(H 61,C 16,C 15,H 60) 1.41 -0.000044 0.12 1.54
348. D(C 39,C 17,C 16,H 61) -179.06 0.000062 -0.15 -179.21
349. D(C 39,C 17,C 16,C 15) 1.46 0.000069 -0.23 1.22
350. D(C 18,C 17,C 16,H 61) 4.30 0.000010 -0.05 4.25
351. D(C 18,C 17,C 16,C 15) -175.18 0.000017 -0.14 -175.32
352. D(H 63,C 18,C 17,C 39) 159.44 -0.000066 0.19 159.63
353. D(H 62,C 18,C 17,C 39) -83.15 -0.000057 0.20 -82.95
354. D(H 62,C 18,C 17,C 16) 93.49 -0.000005 0.11 93.60
355. D(H 63,C 18,C 17,C 16) -23.92 -0.000014 0.10 -23.82
356. D(C 19,C 18,C 17,C 39) 36.70 -0.000049 0.15 36.85
357. D(C 19,C 18,C 17,C 16) -146.66 0.000003 0.06 -146.60
358. D(H 65,C 19,C 18,H 63) 64.45 0.000147 -0.40 64.05
359. D(H 65,C 19,C 18,C 17) -172.98 0.000109 -0.34 -173.31
360. D(H 64,C 19,C 18,H 63) -53.72 0.000162 -0.42 -54.14
361. D(H 64,C 19,C 18,H 62) -171.75 0.000168 -0.44 -172.19
362. D(H 64,C 19,C 18,C 17) 68.86 0.000124 -0.36 68.50
363. D(C 20,C 19,C 18,H 63) -172.88 0.000112 -0.33 -173.22
364. D(H 65,C 19,C 18,H 62) -53.58 0.000153 -0.42 -54.00
365. D(C 20,C 19,C 18,H 62) 69.09 0.000118 -0.36 68.74
366. D(C 20,C 19,C 18,C 17) -50.30 0.000074 -0.27 -50.58
367. D(C 40,C 20,C 19,H 65) 161.03 -0.000125 0.24 161.27
368. D(C 40,C 20,C 19,H 64) -81.48 -0.000106 0.25 -81.23
369. D(C 40,C 20,C 19,C 18) 38.21 -0.000098 0.20 38.41
370. D(C 21,C 20,C 19,H 65) -21.84 -0.000090 0.13 -21.71
371. D(C 21,C 20,C 19,H 64) 95.64 -0.000072 0.14 95.79
372. D(C 21,C 20,C 19,C 18) -144.66 -0.000064 0.08 -144.58
373. D(C 22,C 21,C 20,C 19) -174.25 -0.000091 0.27 -173.98
374. D(H 66,C 21,C 20,C 40) -178.34 -0.000018 0.01 -178.33
375. D(H 66,C 21,C 20,C 19) 4.58 -0.000048 0.12 4.71
376. D(C 22,C 21,C 20,C 40) 2.83 -0.000061 0.16 2.99
377. D(C 42,C 22,C 21,H 66) -173.91 0.000108 -0.30 -174.21
378. D(C 42,C 22,C 21,C 20) 4.95 0.000150 -0.45 4.49
379. D(C 23,C 22,C 21,H 66) 5.71 0.000213 -0.61 5.09
380. D(C 23,C 22,C 21,C 20) -175.44 0.000255 -0.76 -176.20
381. D(H 67,C 23,C 22,C 42) -177.97 -0.000034 0.05 -177.91
382. D(H 67,C 23,C 22,C 21) 2.42 -0.000140 0.37 2.79
383. D(C 24,C 23,C 22,C 42) 2.20 -0.000105 0.25 2.45
384. D(C 24,C 23,C 22,C 21) -177.41 -0.000211 0.56 -176.85
385. D(C 29,C 24,C 23,H 67) -175.93 0.000168 -0.46 -176.39
386. D(C 29,C 24,C 23,C 22) 3.90 0.000239 -0.66 3.25
387. D(C 25,C 24,C 23,H 67) 2.73 0.000271 -0.76 1.97
388. D(C 25,C 24,C 23,C 22) -177.43 0.000343 -0.96 -178.39
389. D(H 68,C 25,C 24,C 29) -179.95 -0.000088 0.21 -179.74
390. D(H 68,C 25,C 24,C 23) 1.38 -0.000193 0.51 1.89
391. D(C 26,C 25,C 24,C 29) 0.64 -0.000091 0.22 0.87
392. D(C 26,C 25,C 24,C 23) -178.03 -0.000196 0.52 -177.51
393. D(H 69,C 26,C 25,H 68) 1.33 0.000137 -0.32 1.02
394. D(H 69,C 26,C 25,C 24) -179.27 0.000140 -0.33 -179.60
395. D(C 27,C 26,C 25,H 68) -177.47 0.000149 -0.39 -177.86
396. D(C 27,C 26,C 25,C 24) 1.92 0.000152 -0.40 1.52
397. D(C 28,C 27,C 26,H 69) 179.22 -0.000020 0.02 179.24
398. D(C 28,C 27,C 26,C 25) -1.95 -0.000032 0.09 -1.86
399. D(C 0,C 27,C 26,H 69) -4.49 -0.000215 0.68 -3.81
400. D(C 0,C 27,C 26,C 25) 174.34 -0.000227 0.75 175.09
401. D(C 28,C 27,C 0,H 43) 167.17 -0.000158 0.54 167.71
402. D(C 28,C 27,C 0,C 1) -11.90 0.000013 -0.04 -11.93
403. D(C 26,C 27,C 0,H 43) -9.12 0.000042 -0.13 -9.25
404. D(C 26,C 27,C 0,C 1) 171.82 0.000213 -0.71 171.11
405. D(C 33,C 28,C 27,C 26) 171.96 -0.000014 0.09 172.06
406. D(C 33,C 28,C 27,C 0) -4.39 0.000186 -0.57 -4.96
407. D(C 29,C 28,C 27,C 26) -0.64 -0.000149 0.40 -0.24
408. D(C 29,C 28,C 27,C 0) -176.99 0.000051 -0.26 -177.26
409. D(C 30,C 29,C 28,C 33) 12.07 0.000219 -0.68 11.39
410. D(C 30,C 29,C 28,C 27) -175.32 0.000342 -0.99 -176.31
411. D(C 24,C 29,C 28,C 33) -169.44 0.000096 -0.26 -169.70
412. D(C 24,C 29,C 28,C 27) 3.17 0.000219 -0.57 2.60
413. D(C 30,C 29,C 24,C 25) 175.34 -0.000225 0.68 176.02
414. D(C 30,C 29,C 24,C 23) -5.94 -0.000122 0.40 -5.55
415. D(C 28,C 29,C 24,C 25) -3.15 -0.000100 0.26 -2.89
416. D(C 28,C 29,C 24,C 23) 175.57 0.000003 -0.03 175.54
417. D(C 42,C 30,C 29,C 28) -179.69 -0.000233 0.69 -179.00
418. D(C 42,C 30,C 29,C 24) 1.83 -0.000116 0.27 2.10
419. D(C 31,C 30,C 29,C 28) 5.85 0.000048 -0.06 5.79
420. D(C 31,C 30,C 29,C 24) -172.62 0.000165 -0.48 -173.10
421. D(C 34,C 31,C 30,C 42) -4.47 -0.000034 0.18 -4.28
422. D(C 34,C 31,C 30,C 29) 169.97 -0.000307 0.93 170.90
423. D(C 32,C 31,C 30,C 42) 177.76 0.000123 -0.21 177.55
424. D(C 32,C 31,C 30,C 29) -7.81 -0.000149 0.54 -7.27
425. D(C 33,C 32,C 31,C 34) 173.97 0.000182 -0.65 173.32
426. D(C 33,C 32,C 31,C 30) -8.27 0.000040 -0.26 -8.53
427. D(C 5,C 32,C 31,C 34) -4.25 -0.000412 0.94 -3.30
428. D(C 5,C 32,C 31,C 30) 173.51 -0.000554 1.34 174.85
429. D(C 33,C 32,C 5,C 6) -172.63 0.000625 -1.35 -173.98
430. D(C 33,C 32,C 5,C 4) 4.84 -0.000376 1.12 5.96
431. D(C 31,C 32,C 5,C 6) 5.57 0.001224 -2.98 2.58
432. D(C 31,C 32,C 5,C 4) -176.97 0.000222 -0.52 -177.48
433. D(H 70,C 33,C 32,C 5) 87.65 0.000710 -1.82 85.83
434. D(C 28,C 33,C 32,C 31) 24.64 0.000138 -0.41 24.23
435. D(C 28,C 33,C 32,C 5) -157.13 0.000751 -1.98 -159.11
436. D(C 2,C 33,C 32,C 5) -29.58 0.000398 -1.23 -30.81
437. D(H 70,C 33,C 28,C 29) 89.49 -0.000305 0.69 90.19
438. D(H 70,C 33,C 28,C 27) -83.22 -0.000404 1.00 -82.22
439. D(C 32,C 33,C 28,C 29) -26.68 -0.000402 0.92 -25.76
440. D(C 32,C 33,C 28,C 27) 160.61 -0.000501 1.22 161.83
441. D(C 2,C 33,C 28,C 29) -153.72 -0.000127 0.22 -153.49
442. D(C 2,C 33,C 28,C 27) 33.57 -0.000227 0.53 34.09
443. D(H 70,C 33,C 2,H 45) -173.37 -0.000273 0.50 -172.87
444. D(H 70,C 33,C 2,C 3) -56.38 -0.000298 0.74 -55.64
445. D(H 70,C 33,C 2,C 1) 68.88 -0.000057 0.08 68.96
446. D(C 32,C 33,C 2,H 45) -57.13 -0.000062 0.09 -57.04
447. D(C 32,C 33,C 2,C 3) 59.86 -0.000087 0.33 60.19
448. D(C 2,C 33,C 32,C 31) 152.19 -0.000214 0.33 152.52
449. D(C 32,C 33,C 2,C 1) -174.88 0.000154 -0.33 -175.21
450. D(C 28,C 33,C 2,H 45) 71.83 -0.000284 0.71 72.54
451. D(C 28,C 33,C 2,C 3) -171.18 -0.000309 0.95 -170.23
452. D(H 70,C 33,C 32,C 31) -90.58 0.000097 -0.25 -90.83
453. D(C 28,C 33,C 2,C 1) -45.92 -0.000068 0.29 -45.63
454. D(C 36,C 34,C 31,C 32) -176.09 -0.000141 0.35 -175.74
455. D(C 36,C 34,C 31,C 30) 6.11 -0.000009 -0.03 6.08
456. D(C 35,C 34,C 31,C 32) 3.09 -0.000143 0.26 3.35
457. D(C 35,C 34,C 31,C 30) -174.72 -0.000011 -0.12 -174.84
458. D(C 10,C 35,C 34,C 31) 177.32 -0.000104 0.35 177.67
459. D(C 6,C 35,C 34,C 36) 175.88 -0.000254 0.55 176.43
460. D(C 6,C 35,C 34,C 31) -3.30 -0.000250 0.64 -2.66
461. D(C 34,C 35,C 10,C 11) 9.20 0.000245 -0.64 8.56
462. D(C 34,C 35,C 10,C 9) -169.89 0.000200 -0.64 -170.53
463. D(C 6,C 35,C 10,C 11) -170.16 0.000389 -0.93 -171.09
464. D(C 6,C 35,C 10,C 9) 10.75 0.000343 -0.94 9.82
465. D(C 34,C 35,C 6,C 7) -177.06 0.000274 -0.72 -177.78
466. D(C 34,C 35,C 6,C 5) 4.71 0.001081 -2.75 1.95
467. D(C 10,C 35,C 6,C 7) 2.29 0.000121 -0.41 1.88
468. D(C 10,C 35,C 34,C 36) -3.50 -0.000108 0.25 -3.24
469. D(C 10,C 35,C 6,C 5) -175.94 0.000928 -2.45 -178.38
470. D(C 41,C 36,C 34,C 35) 177.74 0.000044 -0.01 177.73
471. D(C 41,C 36,C 34,C 31) -3.09 0.000037 -0.10 -3.19
472. D(C 37,C 36,C 34,C 35) -3.38 0.000076 -0.12 -3.50
473. D(C 37,C 36,C 34,C 31) 175.78 0.000069 -0.21 175.58
474. D(C 38,C 37,C 36,C 34) -179.53 -0.000069 0.15 -179.38
475. D(C 11,C 37,C 36,C 41) -176.34 -0.000105 0.22 -176.12
476. D(C 11,C 37,C 36,C 34) 4.79 -0.000133 0.34 5.13
477. D(C 38,C 37,C 11,C 12) 1.47 -0.000076 0.19 1.66
478. D(C 38,C 37,C 11,C 10) -174.75 0.000212 -0.53 -175.27
479. D(C 36,C 37,C 11,C 12) 177.09 -0.000023 -0.01 177.08
480. D(C 38,C 37,C 36,C 41) -0.66 -0.000042 0.03 -0.63
481. D(C 36,C 37,C 11,C 10) 0.87 0.000264 -0.72 0.15
482. D(C 39,C 38,C 37,C 36) -2.25 0.000082 -0.18 -2.43
483. D(C 39,C 38,C 37,C 11) 173.36 0.000134 -0.38 172.98
484. D(C 14,C 38,C 37,C 36) 178.95 0.000049 -0.13 178.82
485. D(C 14,C 38,C 37,C 11) -5.45 0.000102 -0.32 -5.77
486. D(C 39,C 38,C 14,C 15) -1.00 0.000120 -0.37 -1.37
487. D(C 39,C 38,C 14,C 13) 177.98 0.000210 -0.71 177.27
488. D(C 37,C 38,C 14,C 15) 177.81 0.000152 -0.42 177.39
489. D(C 37,C 38,C 14,C 13) -3.20 0.000242 -0.76 -3.97
490. D(C 40,C 39,C 38,C 14) -176.22 -0.000031 0.16 -176.06
491. D(C 17,C 39,C 38,C 37) -173.71 -0.000110 0.30 -173.41
492. D(C 17,C 39,C 38,C 14) 5.12 -0.000080 0.25 5.37
493. D(C 40,C 39,C 17,C 18) -7.32 -0.000010 0.05 -7.27
494. D(C 40,C 39,C 17,C 16) 175.98 -0.000064 0.14 176.12
495. D(C 38,C 39,C 17,C 18) 171.33 0.000041 -0.04 171.29
496. D(C 40,C 39,C 38,C 37) 4.95 -0.000061 0.21 5.16
497. D(C 38,C 39,C 17,C 16) -5.36 -0.000013 0.05 -5.31
498. D(C 41,C 40,C 20,C 21) -7.80 -0.000042 0.17 -7.63
499. D(C 41,C 40,C 20,C 19) 169.37 -0.000010 0.06 169.43
500. D(C 39,C 40,C 20,C 21) 173.83 -0.000021 0.12 173.95
501. D(C 39,C 40,C 20,C 19) -9.00 0.000011 0.01 -8.99
502. D(C 41,C 40,C 39,C 38) -4.77 0.000015 -0.09 -4.86
503. D(C 41,C 40,C 39,C 17) 173.89 0.000065 -0.18 173.70
504. D(C 20,C 40,C 39,C 38) 173.60 -0.000007 -0.05 173.55
505. D(C 20,C 40,C 39,C 17) -7.74 0.000043 -0.14 -7.89
506. D(C 42,C 41,C 40,C 39) -176.80 0.000038 -0.15 -176.95
507. D(C 42,C 41,C 40,C 20) 4.81 0.000055 -0.19 4.62
508. D(C 36,C 41,C 40,C 39) 1.86 0.000025 -0.06 1.80
509. D(C 36,C 41,C 40,C 20) -176.52 0.000043 -0.10 -176.62
510. D(C 42,C 41,C 36,C 37) 179.52 -0.000028 0.18 179.70
511. D(C 42,C 41,C 36,C 34) -1.61 0.000001 0.07 -1.54
512. D(C 40,C 41,C 36,C 37) 0.85 -0.000013 0.09 0.94
513. D(C 40,C 41,C 36,C 34) 179.72 0.000017 -0.03 179.70
514. D(C 30,C 42,C 41,C 36) 3.23 -0.000052 0.10 3.33
515. D(C 22,C 42,C 41,C 40) 2.96 0.000035 -0.10 2.85
516. D(C 22,C 42,C 41,C 36) -175.72 0.000051 -0.20 -175.91
517. D(C 41,C 42,C 30,C 31) -0.18 0.000074 -0.22 -0.40
518. D(C 41,C 42,C 30,C 29) -174.66 0.000344 -0.97 -175.62
519. D(C 22,C 42,C 30,C 31) 178.77 -0.000029 0.07 178.84
520. D(C 22,C 42,C 30,C 29) 4.29 0.000241 -0.67 3.61
521. D(C 41,C 42,C 22,C 23) 172.60 -0.000234 0.71 173.31
522. D(C 41,C 42,C 22,C 21) -7.78 -0.000130 0.41 -7.36
523. D(C 30,C 42,C 22,C 23) -6.36 -0.000131 0.43 -5.93
524. D(C 30,C 42,C 41,C 40) -178.09 -0.000068 0.19 -177.90
525. D(C 30,C 42,C 22,C 21) 173.26 -0.000028 0.12 173.39
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 56 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.918013 -2.439456 4.542113
C 5.814879 -2.065970 3.268088
C 6.950599 -1.379713 2.568363
C 6.971204 -1.596652 1.062202
C 8.023661 -0.692699 0.427560
C 9.324162 -0.605629 1.195228
C 10.426994 -0.012270 0.595361
C 10.387991 0.507348 -0.814523
C 11.176571 1.806874 -0.882548
C 12.635951 1.498856 -0.587614
C 12.785294 0.757995 0.714424
C 14.007768 0.715370 1.341418
C 15.193446 1.322384 0.640473
C 16.565321 1.083641 1.274946
C 16.552319 0.685927 2.720614
C 17.725820 0.764906 3.436173
C 17.766241 0.436651 4.788595
C 16.642594 -0.030669 5.425836
C 16.641305 -0.290045 6.903788
C 15.741785 -1.467670 7.255010
C 14.383619 -1.311729 6.637465
C 13.261550 -1.732777 7.276136
C 11.987594 -1.704313 6.648062
C 10.830324 -2.060484 7.323110
C 9.592794 -2.090749 6.676518
C 8.392477 -2.418238 7.350202
C 7.209649 -2.487282 6.677497
C 7.153465 -2.265334 5.284674
C 8.311528 -1.936077 4.604101
C 9.536322 -1.815832 5.281121
C 10.701352 -1.402855 4.590634
C 10.620587 -0.981680 3.216402
C 9.434018 -1.112365 2.495318
C 8.290845 -1.876088 3.106165
C 11.754521 -0.392026 2.606879
C 11.646137 0.122028 1.294429
C 12.994862 -0.332057 3.292589
C 14.134757 0.170212 2.644499
C 15.384575 0.212856 3.344394
C 15.449109 -0.201703 4.694735
C 14.295999 -0.764271 5.322754
C 13.080552 -0.809751 4.633923
C 11.915376 -1.309636 5.278503
H 5.085610 -2.890561 5.063723
H 4.898990 -2.200496 2.710895
H 6.874790 -0.300066 2.773297
H 5.994275 -1.395479 0.617341
H 7.217854 -2.643252 0.863406
H 7.618645 0.324260 0.362458
H 8.211943 -1.037524 -0.590728
H 9.374242 0.654910 -1.177781
H 10.874655 -0.228814 -1.465056
H 11.071071 2.276461 -1.862170
H 10.796987 2.500387 -0.128314
H 13.061594 0.905798 -1.405028
H 13.199629 2.433686 -0.540030
H 15.024673 2.401607 0.556504
H 15.210372 0.932442 -0.381324
H 17.098928 0.305888 0.717999
H 17.162517 1.994837 1.181137
H 18.624534 1.114157 2.947007
H 18.687950 0.558046 5.339974
H 16.269249 0.608556 7.409977
H 17.659272 -0.469635 7.255731
H 16.189906 -2.389169 6.865493
H 15.655129 -1.573254 8.338270
H 13.322903 -2.122982 8.283019
H 10.885584 -2.326083 8.369794
H 8.435551 -2.622662 8.410519
H 6.295642 -2.731852 7.200560
H 8.412271 -2.927739 2.781112
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.183424 -4.609904 8.583350
1 C 6.0000 0 12.011 10.988529 -3.904117 6.175791
2 C 6.0000 0 12.011 13.134729 -2.607280 4.853502
3 C 6.0000 0 12.011 13.173665 -3.017235 2.007271
4 C 6.0000 0 12.011 15.162522 -1.309012 0.807972
5 C 6.0000 0 12.011 17.620112 -1.144474 2.258654
6 C 6.0000 0 12.011 19.704163 -0.023187 1.125069
7 C 6.0000 0 12.011 19.630457 0.958749 -1.539225
8 C 6.0000 0 12.011 21.120658 3.414497 -1.667774
9 C 6.0000 0 12.011 23.878487 2.832427 -1.110430
10 C 6.0000 0 12.011 24.160704 1.432402 1.350065
11 C 6.0000 0 12.011 26.470846 1.351853 2.534912
12 C 6.0000 0 12.011 28.711452 2.498944 1.210318
13 C 6.0000 0 12.011 31.303919 2.047784 2.409299
14 C 6.0000 0 12.011 31.279350 1.296215 5.141215
15 C 6.0000 0 12.011 33.496945 1.445462 6.493425
16 C 6.0000 0 12.011 33.573330 0.825151 9.049133
17 C 6.0000 0 12.011 31.449945 -0.057957 10.253344
18 C 6.0000 0 12.011 31.447510 -0.548106 13.046269
19 C 6.0000 0 12.011 29.747662 -2.773495 13.709982
20 C 6.0000 0 12.011 27.181100 -2.478808 12.542991
21 C 6.0000 0 12.011 25.060698 -3.274474 13.749904
22 C 6.0000 0 12.011 22.653269 -3.220685 12.563017
23 C 6.0000 0 12.011 20.466346 -3.893750 13.838673
24 C 6.0000 0 12.011 18.127754 -3.950942 12.616790
25 C 6.0000 0 12.011 15.859483 -4.569808 13.889869
26 C 6.0000 0 12.011 13.624262 -4.700282 12.618641
27 C 6.0000 0 12.011 13.518090 -4.280861 9.986587
28 C 6.0000 0 12.011 15.706512 -3.658656 8.700490
29 C 6.0000 0 12.011 18.021036 -3.431424 9.979872
30 C 6.0000 0 12.011 20.222624 -2.651013 8.675041
31 C 6.0000 0 12.011 20.070000 -1.855106 6.078119
32 C 6.0000 0 12.011 17.827710 -2.102065 4.715467
33 C 6.0000 0 12.011 15.667427 -3.545293 5.869800
34 C 6.0000 0 12.011 22.212826 -0.740822 4.926288
35 C 6.0000 0 12.011 22.008009 0.230599 2.446117
36 C 6.0000 0 12.011 24.556730 -0.627497 6.222091
37 C 6.0000 0 12.011 26.710819 0.321654 4.997379
38 C 6.0000 0 12.011 29.072634 0.402239 6.319989
39 C 6.0000 0 12.011 29.194586 -0.381163 8.871763
40 C 6.0000 0 12.011 27.015522 -1.444262 10.058548
41 C 6.0000 0 12.011 24.718660 -1.530208 8.756845
42 C 6.0000 0 12.011 22.516798 -2.474854 9.974925
43 H 1.0000 0 1.008 9.610410 -5.462369 9.569049
44 H 1.0000 0 1.008 9.257749 -4.158335 5.122849
45 H 1.0000 0 1.008 12.991470 -0.567043 5.240772
46 H 1.0000 0 1.008 11.327537 -2.637074 1.166606
47 H 1.0000 0 1.008 13.639767 -4.995022 1.631602
48 H 1.0000 0 1.008 14.397152 0.612762 0.684947
49 H 1.0000 0 1.008 15.518323 -1.960636 -1.116315
50 H 1.0000 0 1.008 17.714750 1.237600 -2.225684
51 H 1.0000 0 1.008 20.550119 -0.432396 -2.768555
52 H 1.0000 0 1.008 20.921293 4.301888 -3.518992
53 H 1.0000 0 1.008 20.403348 4.725046 -0.242479
54 H 1.0000 0 1.008 24.682836 1.711710 -2.655118
55 H 1.0000 0 1.008 24.943683 4.598999 -1.020509
56 H 1.0000 0 1.008 28.392517 4.538379 1.051639
57 H 1.0000 0 1.008 28.743437 1.762059 -0.720599
58 H 1.0000 0 1.008 32.312291 0.578045 1.356822
59 H 1.0000 0 1.008 32.432456 3.769695 2.232026
60 H 1.0000 0 1.008 35.195269 2.105451 5.569036
61 H 1.0000 0 1.008 35.315107 1.054553 10.091088
62 H 1.0000 0 1.008 30.744424 1.150004 14.002827
63 H 1.0000 0 1.008 33.371188 -0.887481 13.711345
64 H 1.0000 0 1.008 30.594489 -4.514875 12.973901
65 H 1.0000 0 1.008 29.583906 -2.973019 15.757047
66 H 1.0000 0 1.008 25.176638 -4.011854 15.652637
67 H 1.0000 0 1.008 20.570773 -4.395660 15.816619
68 H 1.0000 0 1.008 15.940882 -4.956113 15.893578
69 H 1.0000 0 1.008 11.897039 -5.162452 13.607087
70 H 1.0000 0 1.008 15.896888 -5.532624 5.255540
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:57.441
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.03279957577336
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5090287 -0.108509E+03 0.955E-02 1.50 0.0 T
2 -108.5090298 -0.114055E-05 0.561E-02 1.50 1.0 T
3 -108.5090193 0.105132E-04 0.113E-02 1.50 1.1 T
4 -108.5090308 -0.114621E-04 0.182E-03 1.50 6.5 T
5 -108.5090309 -0.146061E-06 0.875E-04 1.50 13.6 T
6 -108.5090309 -0.113949E-07 0.433E-04 1.50 27.4 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6499159 -17.6851
... ... ... ...
94 2.0000 -0.3837511 -10.4424
95 2.0000 -0.3824917 -10.4081
96 2.0000 -0.3821233 -10.3981
97 2.0000 -0.3726623 -10.1407
98 2.0000 -0.3668448 -9.9824
99 2.0000 -0.3625172 -9.8646
100 2.0000 -0.3344872 -9.1019 (HOMO)
101 -0.2792651 -7.5992 (LUMO)
102 -0.2452961 -6.6748
103 -0.2392631 -6.5107
104 -0.2280293 -6.2050
105 -0.2189250 -5.9573
... ... ...
200 0.7610940 20.7104
-------------------------------------------------------------
HL-Gap 0.0552222 Eh 1.5027 eV
Fermi-level -0.3068762 Eh -8.3505 eV
SCC (total) 0 d, 0 h, 0 min, 0.145 sec
SCC setup ... 0 min, 0.001 sec ( 0.431%)
Dispersion ... 0 min, 0.002 sec ( 1.069%)
classical contributions ... 0 min, 0.000 sec ( 0.248%)
integral evaluation ... 0 min, 0.020 sec ( 13.884%)
iterations ... 0 min, 0.048 sec ( 32.858%)
molecular gradient ... 0 min, 0.074 sec ( 50.918%)
printout ... 0 min, 0.001 sec ( 0.576%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.578253743877 Eh ::
:: gradient norm 0.008966494831 Eh/a0 ::
:: HOMO-LUMO gap 1.502671367290 eV ::
::.................................................::
:: SCC energy -108.509030916551 Eh ::
:: -> isotropic ES 0.005606737071 Eh ::
:: -> anisotropic ES 0.012079154770 Eh ::
:: -> anisotropic XC 0.046734304393 Eh ::
:: -> dispersion -0.113062802268 Eh ::
:: repulsion energy 1.931066019274 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.578253743877 Eh |
| GRADIENT NORM 0.008966494831 Eh/α |
| HOMO-LUMO GAP 1.502671367290 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:57.614
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.173 sec
* cpu-time: 0 d, 0 h, 0 min, 0.172 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.145 sec
* cpu-time: 0 d, 0 h, 0 min, 0.144 sec
* ratio c/w: 0.994 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.578253743880
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.578253744 Eh
Current gradient norm .... 0.008966495 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 .... 0.856814439
Lowest eigenvalues of augmented Hessian:
-0.002739368 0.006213494 0.007716305 0.014075484 0.015172419
Length of the computed step .... 0.601792941
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.002739
iter: 1 x= -0.005543 g= 97.072982 f(x)= 0.272155
iter: 2 x= -0.008274 g= 37.194705 f(x)= 0.101579
iter: 3 x= -0.009898 g= 18.335786 f(x)= 0.029771
iter: 4 x= -0.010268 g= 12.888405 f(x)= 0.004769
iter: 5 x= -0.010282 g= 11.959401 f(x)= 0.000175
iter: 6 x= -0.010282 g= 11.924580 f(x)= 0.000000
iter: 7 x= -0.010282 g= 11.924530 f(x)= 0.000000
iter: 8 x= -0.010282 g= 11.924530 f(x)= 0.000000
The output lambda is .... -0.010282 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0362030037 RMS(Int)= 0.4735777095
Iter 1: RMS(Cart)= 0.0006271723 RMS(Int)= 0.0002606984
Iter 2: RMS(Cart)= 0.0000228960 RMS(Int)= 0.0000114139
Iter 3: RMS(Cart)= 0.0000009679 RMS(Int)= 0.0000005115
Iter 4: RMS(Cart)= 0.0000000423 RMS(Int)= 0.0000000249
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0016051869 0.0000050000 NO
RMS gradient 0.0002185308 0.0001000000 NO
MAX gradient 0.0010661820 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0655420487 0.0040000000 NO
........................................................
Max(Bonds) 0.0014 Max(Angles) 0.57
Max(Dihed) 3.76 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) 1.3316 0.000068 -0.0001 1.3315
2. B(C 2,C 1) 1.5001 0.000129 0.0003 1.5004
3. B(C 3,C 2) 1.5218 -0.000052 0.0006 1.5225
4. B(C 4,C 3) 1.5256 0.000000 0.0004 1.5260
5. B(C 5,C 4) 1.5127 -0.000010 -0.0000 1.5127
6. B(C 6,C 5) 1.3886 -0.000008 -0.0007 1.3879
7. B(C 7,C 6) 1.5031 0.000318 -0.0000 1.5031
8. B(C 8,C 7) 1.5216 0.000262 -0.0005 1.5211
9. B(C 9,C 8) 1.5204 -0.000055 -0.0003 1.5201
10. B(C 10,C 9) 1.5055 -0.000113 -0.0004 1.5050
11. B(C 11,C 10) 1.3745 -0.000499 0.0002 1.3747
12. B(C 12,C 11) 1.5052 0.000022 0.0002 1.5054
13. B(C 13,C 12) 1.5302 0.000130 -0.0005 1.5297
14. B(C 14,C 13) 1.4994 -0.000003 -0.0002 1.4992
15. B(C 15,C 14) 1.3767 -0.000016 -0.0001 1.3766
16. B(C 16,C 15) 1.3923 0.000084 0.0002 1.3924
17. B(C 17,C 16) 1.3737 0.000026 -0.0000 1.3737
18. B(C 18,C 17) 1.5005 -0.000036 0.0001 1.5006
19. B(C 19,C 18) 1.5229 0.000004 0.0000 1.5229
20. B(C 20,C 19) 1.5001 0.000044 -0.0000 1.5001
21. B(C 21,C 20) 1.3580 -0.000069 0.0001 1.3581
22. B(C 22,C 21) 1.4207 0.000078 -0.0001 1.4206
23. B(C 23,C 22) 1.3863 -0.000098 0.0001 1.3864
24. B(C 24,C 23) 1.3966 0.000035 -0.0001 1.3965
25. B(C 25,C 24) 1.4149 0.000025 0.0000 1.4149
26. B(C 26,C 25) 1.3625 0.000063 -0.0001 1.3623
27. B(C 27,C 26) 1.4115 -0.000061 -0.0001 1.4114
28. B(C 27,C 0) 1.4519 -0.000049 -0.0001 1.4519
29. B(C 28,C 27) 1.3830 -0.000052 -0.0001 1.3829
30. B(C 29,C 28) 1.4046 0.000139 0.0001 1.4047
31. B(C 29,C 24) 1.4233 -0.000101 0.0003 1.4236
32. B(C 30,C 29) 1.4158 0.000038 -0.0001 1.4157
33. B(C 31,C 30) 1.4396 0.000074 0.0002 1.4398
34. B(C 32,C 31) 1.3946 -0.000012 -0.0004 1.3942
35. B(C 32,C 5) 1.3997 -0.000131 0.0002 1.3999
36. B(C 33,C 32) 1.5044 0.000283 -0.0014 1.5030
37. B(C 33,C 28) 1.4993 -0.000072 -0.0004 1.4989
38. B(C 33,C 2) 1.5270 0.000066 0.0002 1.5272
39. B(C 34,C 31) 1.4160 0.000239 -0.0004 1.4156
40. B(C 35,C 34) 1.4137 -0.000048 0.0004 1.4141
41. B(C 35,C 10) 1.4278 0.000406 -0.0008 1.4270
42. B(C 35,C 6) 1.4118 -0.000288 0.0009 1.4126
43. B(C 36,C 34) 1.4185 0.000089 0.0001 1.4186
44. B(C 37,C 36) 1.4042 -0.000080 -0.0001 1.4041
45. B(C 37,C 11) 1.4182 0.000235 -0.0004 1.4179
46. B(C 38,C 37) 1.4331 -0.000225 0.0002 1.4333
47. B(C 38,C 14) 1.4059 0.000008 0.0000 1.4059
48. B(C 39,C 38) 1.4140 -0.000099 -0.0003 1.4138
49. B(C 39,C 17) 1.4100 0.000077 -0.0001 1.4099
50. B(C 40,C 39) 1.4285 -0.000113 0.0001 1.4286
51. B(C 40,C 20) 1.4268 -0.000006 -0.0001 1.4267
52. B(C 41,C 40) 1.3978 0.000145 -0.0002 1.3976
53. B(C 41,C 36) 1.4264 -0.000088 0.0001 1.4265
54. B(C 42,C 41) 1.4223 -0.000043 -0.0001 1.4222
55. B(C 42,C 30) 1.3985 0.000016 -0.0001 1.3984
56. B(C 42,C 22) 1.4271 0.000074 -0.0001 1.4271
57. B(H 43,C 0) 1.0810 -0.000002 0.0000 1.0810
58. B(H 44,C 1) 1.0805 -0.000029 0.0002 1.0806
59. B(H 45,C 2) 1.1015 -0.000013 -0.0003 1.1012
60. B(H 46,C 3) 1.0921 -0.000033 0.0002 1.0923
61. B(H 47,C 3) 1.0935 0.000053 -0.0002 1.0933
62. B(H 48,C 4) 1.0966 0.000054 0.0002 1.0968
63. B(H 49,C 4) 1.0915 -0.000174 0.0002 1.0916
64. B(H 50,C 7) 1.0869 -0.000196 0.0006 1.0876
65. B(H 51,C 7) 1.0963 0.000025 -0.0000 1.0963
66. B(H 52,C 8) 1.0915 -0.000039 0.0002 1.0917
67. B(H 53,C 8) 1.0927 -0.000004 -0.0001 1.0926
68. B(H 54,C 9) 1.0959 -0.000021 -0.0000 1.0959
69. B(H 55,C 9) 1.0927 0.000029 -0.0001 1.0926
70. B(H 56,C 12) 1.0956 -0.000052 0.0002 1.0958
71. B(H 57,C 12) 1.0938 0.000055 -0.0002 1.0936
72. B(H 58,C 13) 1.0954 -0.000035 0.0002 1.0955
73. B(H 59,C 13) 1.0935 0.000029 -0.0001 1.0934
74. B(H 60,C 15) 1.0812 0.000004 -0.0000 1.0811
75. B(H 61,C 16) 1.0809 -0.000000 -0.0000 1.0809
76. B(H 62,C 18) 1.0964 0.000011 -0.0000 1.0964
77. B(H 63,C 18) 1.0920 0.000011 -0.0000 1.0919
78. B(H 64,C 19) 1.0962 -0.000016 0.0000 1.0963
79. B(H 65,C 19) 1.0918 0.000016 -0.0000 1.0918
80. B(H 66,C 21) 1.0816 0.000007 -0.0000 1.0816
81. B(H 67,C 23) 1.0813 0.000000 0.0000 1.0813
82. B(H 68,C 25) 1.0807 -0.000016 0.0000 1.0807
83. B(H 69,C 26) 1.0811 0.000009 -0.0000 1.0811
84. B(H 70,C 33) 1.1074 -0.000024 0.0004 1.1078
85. A(C 1,C 0,C 27) 121.44 0.000012 0.05 121.48
86. A(C 27,C 0,H 43) 117.29 -0.000057 0.02 117.32
87. A(C 1,C 0,H 43) 121.27 0.000043 -0.07 121.20
88. A(C 0,C 1,C 2) 121.06 -0.000108 0.21 121.27
89. A(C 0,C 1,H 44) 121.61 0.000070 -0.10 121.51
90. A(C 2,C 1,H 44) 117.27 0.000044 -0.12 117.15
91. A(C 33,C 2,H 45) 108.27 -0.000225 0.57 108.84
92. A(C 3,C 2,C 33) 106.88 0.000097 -0.05 106.83
93. A(C 1,C 2,H 45) 108.03 0.000000 0.06 108.09
94. A(C 1,C 2,C 33) 110.58 0.000049 -0.15 110.43
95. A(C 1,C 2,C 3) 114.00 -0.000054 -0.28 113.71
96. A(C 3,C 2,H 45) 108.95 0.000122 -0.11 108.84
97. A(C 2,C 3,C 4) 109.67 0.000019 0.11 109.77
98. A(C 4,C 3,H 46) 109.79 0.000050 -0.31 109.48
99. A(C 2,C 3,H 47) 108.63 -0.000128 0.06 108.69
100. A(C 4,C 3,H 47) 109.63 -0.000070 0.29 109.92
101. A(C 2,C 3,H 46) 111.39 0.000108 -0.13 111.27
102. A(H 46,C 3,H 47) 107.70 0.000017 -0.01 107.69
103. A(C 3,C 4,H 48) 108.63 0.000128 -0.28 108.35
104. A(C 3,C 4,H 49) 108.66 -0.000080 0.15 108.81
105. A(C 5,C 4,H 48) 107.11 -0.000159 -0.11 107.01
106. A(C 3,C 4,C 5) 114.59 -0.000158 0.30 114.89
107. A(H 48,C 4,H 49) 107.54 -0.000017 -0.08 107.46
108. A(C 5,C 4,H 49) 110.08 0.000291 -0.04 110.04
109. A(C 4,C 5,C 6) 119.22 0.000010 -0.02 119.20
110. A(C 4,C 5,C 32) 121.20 0.000267 -0.14 121.06
111. A(C 6,C 5,C 32) 119.58 -0.000278 0.17 119.75
112. A(C 7,C 6,C 35) 117.00 -0.000029 0.38 117.38
113. A(C 5,C 6,C 35) 120.84 -0.000125 0.01 120.85
114. A(C 5,C 6,C 7) 122.16 0.000156 -0.40 121.77
115. A(C 6,C 7,H 51) 108.24 -0.000115 0.20 108.44
116. A(C 8,C 7,H 50) 110.64 0.000162 -0.37 110.27
117. A(C 6,C 7,H 50) 112.62 0.000243 -0.39 112.23
118. A(C 6,C 7,C 8) 108.89 -0.000169 0.42 109.30
119. A(H 50,C 7,H 51) 107.87 -0.000061 -0.04 107.83
120. A(C 8,C 7,H 51) 108.48 -0.000075 0.20 108.68
121. A(C 7,C 8,C 9) 108.41 -0.000132 0.37 108.77
122. A(C 9,C 8,H 52) 110.73 0.000047 -0.18 110.56
123. A(C 7,C 8,H 52) 110.95 0.000074 -0.24 110.71
124. A(C 9,C 8,H 53) 109.16 -0.000042 0.06 109.22
125. A(H 52,C 8,H 53) 108.23 0.000001 -0.03 108.21
126. A(C 7,C 8,H 53) 109.34 0.000052 0.02 109.35
127. A(C 8,C 9,H 55) 109.29 0.000083 -0.11 109.18
128. A(C 10,C 9,H 55) 109.40 -0.000138 -0.03 109.37
129. A(C 8,C 9,C 10) 111.26 0.000065 0.08 111.34
130. A(C 10,C 9,H 54) 109.89 0.000037 0.02 109.91
131. A(C 8,C 9,H 54) 109.74 -0.000014 -0.01 109.73
132. A(H 54,C 9,H 55) 107.16 -0.000036 0.05 107.21
133. A(C 11,C 10,C 35) 120.70 0.000165 0.00 120.70
134. A(C 9,C 10,C 35) 119.43 0.000009 -0.00 119.43
135. A(C 9,C 10,C 11) 119.87 -0.000174 0.01 119.87
136. A(C 10,C 11,C 37) 120.71 0.000119 0.01 120.72
137. A(C 12,C 11,C 37) 120.82 -0.000149 -0.09 120.73
138. A(C 10,C 11,C 12) 118.40 0.000028 0.06 118.46
139. A(H 56,C 12,H 57) 106.38 -0.000060 0.09 106.47
140. A(C 13,C 12,H 57) 108.53 0.000136 -0.08 108.45
141. A(C 11,C 12,C 13) 116.76 0.000055 -0.18 116.58
142. A(C 11,C 12,H 57) 107.66 -0.000139 0.15 107.81
143. A(C 13,C 12,H 56) 108.88 -0.000064 0.06 108.94
144. A(C 11,C 12,H 56) 108.16 0.000061 -0.01 108.14
145. A(C 12,C 13,C 14) 115.68 0.000058 -0.19 115.49
146. A(H 58,C 13,H 59) 106.38 -0.000031 0.05 106.43
147. A(C 12,C 13,H 59) 108.91 0.000086 0.02 108.92
148. A(C 14,C 13,H 59) 107.97 -0.000121 0.17 108.14
149. A(C 14,C 13,H 58) 107.83 -0.000001 -0.01 107.82
150. A(C 12,C 13,H 58) 109.68 0.000001 -0.02 109.65
151. A(C 13,C 14,C 15) 118.59 -0.000106 0.17 118.76
152. A(C 15,C 14,C 38) 119.78 0.000013 0.00 119.79
153. A(C 13,C 14,C 38) 121.62 0.000095 -0.18 121.43
154. A(C 14,C 15,C 16) 121.07 -0.000040 -0.02 121.05
155. A(C 16,C 15,H 60) 119.44 0.000031 0.00 119.44
156. A(C 14,C 15,H 60) 119.47 0.000009 0.02 119.49
157. A(C 15,C 16,H 61) 119.59 -0.000006 0.00 119.59
158. A(C 17,C 16,H 61) 119.94 0.000011 -0.01 119.93
159. A(C 15,C 16,C 17) 120.47 -0.000005 0.00 120.47
160. A(C 18,C 17,C 39) 119.28 0.000002 -0.05 119.23
161. A(C 16,C 17,C 39) 119.54 0.000013 0.00 119.55
162. A(C 16,C 17,C 18) 121.09 -0.000014 0.04 121.13
163. A(C 19,C 18,H 62) 109.08 -0.000015 0.03 109.10
164. A(C 19,C 18,H 63) 110.43 -0.000017 0.02 110.45
165. A(H 62,C 18,H 63) 107.60 0.000008 0.00 107.60
166. A(C 17,C 18,H 63) 110.19 -0.000023 0.05 110.24
167. A(C 17,C 18,H 62) 108.26 -0.000021 -0.01 108.25
168. A(C 17,C 18,C 19) 111.18 0.000067 -0.08 111.10
169. A(C 20,C 19,H 65) 110.28 0.000017 0.04 110.32
170. A(C 20,C 19,H 64) 108.13 0.000022 -0.05 108.09
171. A(C 18,C 19,C 20) 111.07 -0.000032 -0.02 111.05
172. A(C 18,C 19,H 64) 109.06 0.000037 -0.03 109.04
173. A(H 64,C 19,H 65) 107.68 -0.000011 0.00 107.68
174. A(C 18,C 19,H 65) 110.52 -0.000032 0.05 110.56
175. A(C 19,C 20,C 21) 121.48 -0.000046 0.02 121.50
176. A(C 21,C 20,C 40) 120.10 0.000054 -0.00 120.10
177. A(C 19,C 20,C 40) 118.35 -0.000007 -0.02 118.33
178. A(C 20,C 21,C 22) 121.79 0.000022 -0.01 121.78
179. A(C 22,C 21,H 66) 118.01 0.000032 0.01 118.03
180. A(C 20,C 21,H 66) 120.19 -0.000054 -0.00 120.18
181. A(C 21,C 22,C 23) 121.88 0.000098 -0.04 121.84
182. A(C 23,C 22,C 42) 119.74 -0.000015 -0.00 119.74
183. A(C 21,C 22,C 42) 118.37 -0.000083 0.04 118.41
184. A(C 22,C 23,C 24) 121.32 0.000058 0.02 121.34
185. A(C 24,C 23,H 67) 119.22 -0.000046 -0.01 119.21
186. A(C 22,C 23,H 67) 119.46 -0.000012 -0.01 119.45
187. A(C 23,C 24,C 29) 119.00 0.000004 0.01 119.02
188. A(C 23,C 24,C 25) 122.43 0.000144 -0.06 122.37
189. A(C 25,C 24,C 29) 118.54 -0.000147 0.04 118.59
190. A(C 24,C 25,C 26) 120.87 -0.000080 0.02 120.90
191. A(C 26,C 25,H 68) 120.63 -0.000015 -0.02 120.61
192. A(C 24,C 25,H 68) 118.50 0.000095 -0.01 118.49
193. A(C 25,C 26,C 27) 120.92 0.000156 -0.05 120.87
194. A(C 27,C 26,H 69) 118.64 -0.000042 0.04 118.68
195. A(C 25,C 26,H 69) 120.43 -0.000115 0.01 120.45
196. A(C 26,C 27,C 28) 119.32 0.000006 0.04 119.36
197. A(C 0,C 27,C 28) 119.30 -0.000003 -0.06 119.24
198. A(C 0,C 27,C 26) 121.31 -0.000012 0.06 121.37
199. A(C 29,C 28,C 33) 119.35 0.000085 0.07 119.42
200. A(C 27,C 28,C 33) 119.32 0.000142 -0.13 119.19
201. A(C 27,C 28,C 29) 120.89 -0.000227 0.04 120.93
202. A(C 28,C 29,C 30) 120.49 -0.000223 0.09 120.58
203. A(C 24,C 29,C 30) 120.12 -0.000065 -0.01 120.11
204. A(C 24,C 29,C 28) 119.38 0.000288 -0.08 119.30
205. A(C 31,C 30,C 42) 119.92 -0.000130 0.01 119.92
206. A(C 29,C 30,C 42) 119.60 0.000092 0.02 119.62
207. A(C 29,C 30,C 31) 120.31 0.000027 0.02 120.33
208. A(C 32,C 31,C 34) 119.85 -0.000361 0.06 119.91
209. A(C 30,C 31,C 34) 119.20 0.000074 0.05 119.25
210. A(C 30,C 31,C 32) 120.92 0.000286 -0.09 120.83
211. A(C 31,C 32,C 33) 118.96 -0.000411 0.21 119.16
212. A(C 5,C 32,C 33) 120.09 -0.000107 -0.12 119.97
213. A(C 5,C 32,C 31) 120.87 0.000527 -0.19 120.69
214. A(C 28,C 33,C 32) 114.55 0.000138 0.07 114.62
215. A(C 2,C 33,C 32) 111.03 -0.000108 0.17 111.20
216. A(C 2,C 33,C 28) 112.15 -0.000099 0.22 112.37
217. A(C 32,C 33,H 70) 106.24 0.000005 -0.11 106.12
218. A(C 28,C 33,H 70) 104.70 -0.000096 -0.01 104.69
219. A(C 2,C 33,H 70) 107.55 0.000177 -0.41 107.14
220. A(C 35,C 34,C 36) 120.03 0.000238 -0.03 120.00
221. A(C 31,C 34,C 36) 120.65 -0.000023 -0.08 120.57
222. A(C 31,C 34,C 35) 119.32 -0.000215 0.11 119.43
223. A(C 10,C 35,C 34) 118.55 -0.000372 0.05 118.60
224. A(C 6,C 35,C 34) 119.43 0.000432 -0.13 119.29
225. A(C 6,C 35,C 10) 122.02 -0.000061 0.07 122.09
226. A(C 37,C 36,C 41) 120.33 0.000167 -0.04 120.30
227. A(C 34,C 36,C 41) 119.53 -0.000140 0.06 119.59
228. A(C 34,C 36,C 37) 120.12 -0.000028 -0.02 120.10
229. A(C 36,C 37,C 38) 119.55 -0.000060 0.02 119.57
230. A(C 11,C 37,C 38) 121.02 0.000204 -0.04 120.98
231. A(C 11,C 37,C 36) 119.27 -0.000144 0.01 119.28
232. A(C 37,C 38,C 39) 119.83 0.000015 -0.00 119.83
233. A(C 14,C 38,C 39) 118.98 0.000065 0.00 118.98
234. A(C 14,C 38,C 37) 121.18 -0.000080 -0.00 121.18
235. A(C 38,C 39,C 40) 119.90 0.000083 -0.03 119.87
236. A(C 17,C 39,C 40) 120.20 -0.000041 0.03 120.24
237. A(C 17,C 39,C 38) 119.88 -0.000042 -0.01 119.87
238. A(C 39,C 40,C 41) 119.87 -0.000037 0.01 119.88
239. A(C 20,C 40,C 41) 119.67 -0.000040 0.03 119.70
240. A(C 20,C 40,C 39) 120.44 0.000078 -0.05 120.39
241. A(C 40,C 41,C 42) 120.03 -0.000036 0.00 120.03
242. A(C 36,C 41,C 42) 119.65 0.000199 -0.02 119.63
243. A(C 36,C 41,C 40) 120.31 -0.000163 0.02 120.33
244. A(C 30,C 42,C 41) 120.78 0.000023 -0.02 120.75
245. A(C 22,C 42,C 41) 119.38 0.000068 -0.00 119.38
246. A(C 22,C 42,C 30) 119.84 -0.000092 0.03 119.86
247. D(C 2,C 1,C 0,C 27) -3.39 -0.000218 0.80 -2.59
248. D(H 44,C 1,C 0,C 27) 179.57 -0.000334 1.15 180.72
249. D(H 44,C 1,C 0,H 43) -0.06 -0.000162 0.52 0.46
250. D(C 2,C 1,C 0,H 43) 176.99 -0.000045 0.16 177.15
251. D(C 3,C 2,C 1,H 44) -30.04 0.000462 -1.62 -31.66
252. D(C 33,C 2,C 1,C 0) 32.36 0.000225 -0.91 31.45
253. D(C 33,C 2,C 1,H 44) -150.48 0.000338 -1.25 -151.73
254. D(H 45,C 2,C 1,H 44) 91.21 0.000582 -1.90 89.31
255. D(H 45,C 2,C 1,C 0) -85.96 0.000470 -1.56 -87.52
256. D(C 3,C 2,C 1,C 0) 152.80 0.000349 -1.28 151.52
257. D(H 46,C 3,C 2,C 33) 172.09 -0.000262 1.03 173.12
258. D(C 4,C 3,C 2,C 33) -66.17 -0.000115 0.63 -65.53
259. D(C 4,C 3,C 2,C 1) 171.34 -0.000212 1.03 172.38
260. D(H 47,C 3,C 2,C 33) 53.62 -0.000266 1.09 54.71
261. D(H 46,C 3,C 2,C 1) 49.60 -0.000360 1.43 51.04
262. D(H 47,C 3,C 2,H 45) 170.40 -0.000417 1.68 172.08
263. D(C 4,C 3,C 2,H 45) 50.61 -0.000265 1.22 51.83
264. D(H 47,C 3,C 2,C 1) -68.86 -0.000364 1.49 -67.37
265. D(H 46,C 3,C 2,H 45) -71.13 -0.000412 1.62 -69.51
266. D(H 48,C 4,C 3,C 2) -77.97 0.000158 -0.35 -78.32
267. D(C 5,C 4,C 3,C 2) 41.75 -0.000054 -0.47 41.27
268. D(H 48,C 4,C 3,H 47) 162.85 0.000346 -0.66 162.19
269. D(H 49,C 4,C 3,C 2) 165.32 0.000152 -0.17 165.15
270. D(H 49,C 4,C 3,H 46) -71.98 0.000332 -0.47 -72.45
271. D(H 49,C 4,C 3,H 47) 46.14 0.000340 -0.49 45.65
272. D(C 5,C 4,C 3,H 46) 164.45 0.000125 -0.77 163.68
273. D(C 5,C 4,C 3,H 47) -77.44 0.000134 -0.79 -78.22
274. D(H 48,C 4,C 3,H 46) 44.73 0.000338 -0.64 44.09
275. D(C 6,C 5,C 4,H 48) -70.95 -0.000421 1.45 -69.50
276. D(C 6,C 5,C 4,H 49) 45.68 -0.000377 1.25 46.93
277. D(C 6,C 5,C 4,C 3) 168.49 -0.000371 1.67 170.16
278. D(C 32,C 5,C 4,H 48) 109.10 0.000109 -0.40 108.70
279. D(C 32,C 5,C 4,H 49) -134.27 0.000153 -0.59 -134.87
280. D(C 32,C 5,C 4,C 3) -11.46 0.000159 -0.17 -11.64
281. D(C 35,C 6,C 5,C 4) 178.15 -0.000201 1.06 179.21
282. D(C 35,C 6,C 5,C 32) -1.90 -0.000721 2.88 0.98
283. D(C 7,C 6,C 5,C 4) -2.15 0.000197 -0.54 -2.69
284. D(C 7,C 6,C 5,C 32) 177.81 -0.000324 1.28 179.09
285. D(H 51,C 7,C 6,C 35) 78.57 -0.000679 2.23 80.80
286. D(H 50,C 7,C 6,C 5) 18.02 -0.001066 3.59 21.61
287. D(C 8,C 7,C 6,C 35) -39.16 -0.000432 1.64 -37.52
288. D(C 8,C 7,C 6,C 5) 141.12 -0.000815 3.17 144.29
289. D(H 51,C 7,C 6,C 5) -101.14 -0.001062 3.76 -97.39
290. D(H 50,C 7,C 6,C 35) -162.27 -0.000683 2.06 -160.21
291. D(H 53,C 8,C 7,H 51) -171.46 0.000679 -2.18 -173.65
292. D(H 53,C 8,C 7,H 50) 70.40 0.000705 -2.04 68.36
293. D(H 52,C 8,C 7,H 51) 69.23 0.000599 -2.01 67.22
294. D(H 52,C 8,C 7,C 6) -173.18 0.000326 -1.43 -174.61
295. D(H 52,C 8,C 7,H 50) -48.90 0.000625 -1.87 -50.77
296. D(C 9,C 8,C 7,H 51) -52.56 0.000581 -1.88 -54.45
297. D(H 53,C 8,C 7,C 6) -53.88 0.000406 -1.60 -55.48
298. D(C 9,C 8,C 7,H 50) -170.70 0.000607 -1.74 -172.44
299. D(C 9,C 8,C 7,C 6) 65.02 0.000307 -1.30 63.72
300. D(H 55,C 9,C 8,H 53) -55.72 0.000042 0.14 -55.57
301. D(H 55,C 9,C 8,C 7) -174.73 0.000081 -0.13 -174.86
302. D(H 55,C 9,C 8,H 52) 63.34 0.000046 0.04 63.38
303. D(H 54,C 9,C 8,H 52) -53.90 0.000050 0.05 -53.85
304. D(H 54,C 9,C 8,H 53) -172.96 0.000046 0.16 -172.80
305. D(C 10,C 9,C 8,H 53) 65.20 -0.000034 0.09 65.29
306. D(H 54,C 9,C 8,C 7) 68.03 0.000085 -0.11 67.91
307. D(C 10,C 9,C 8,H 52) -175.74 -0.000030 -0.02 -175.76
308. D(C 10,C 9,C 8,C 7) -53.81 0.000005 -0.18 -54.00
309. D(C 11,C 10,C 9,C 8) -161.82 -0.000267 1.07 -160.75
310. D(C 11,C 10,C 9,H 54) 76.42 -0.000318 1.02 77.44
311. D(C 35,C 10,C 9,H 55) 138.13 -0.000195 1.07 139.21
312. D(C 35,C 10,C 9,C 8) 17.28 -0.000248 1.17 18.46
313. D(C 11,C 10,C 9,H 55) -40.97 -0.000214 0.97 -40.00
314. D(C 35,C 10,C 9,H 54) -104.47 -0.000299 1.12 -103.35
315. D(C 37,C 11,C 10,C 35) -7.06 -0.000154 0.61 -6.46
316. D(C 37,C 11,C 10,C 9) 172.03 -0.000136 0.71 172.74
317. D(C 12,C 11,C 10,C 35) 175.93 -0.000103 0.31 176.24
318. D(C 12,C 11,C 10,C 9) -4.97 -0.000085 0.41 -4.56
319. D(H 57,C 12,C 11,C 37) 133.61 -0.000227 1.26 134.87
320. D(H 57,C 12,C 11,C 10) -49.38 -0.000269 1.55 -47.83
321. D(H 56,C 12,C 11,C 37) -111.81 -0.000337 1.43 -110.39
322. D(H 56,C 12,C 11,C 10) 65.19 -0.000379 1.72 66.91
323. D(C 13,C 12,C 11,C 37) 11.33 -0.000333 1.37 12.70
324. D(C 13,C 12,C 11,C 10) -171.67 -0.000376 1.67 -170.00
325. D(H 59,C 13,C 12,H 56) -18.65 0.000725 -2.69 -21.34
326. D(H 58,C 13,C 12,H 57) -19.29 0.000681 -2.66 -21.95
327. D(H 58,C 13,C 12,H 56) -134.69 0.000714 -2.75 -137.44
328. D(H 58,C 13,C 12,C 11) 102.54 0.000645 -2.65 99.89
329. D(H 59,C 13,C 12,C 11) -141.41 0.000656 -2.59 -144.01
330. D(C 14,C 13,C 12,H 57) -141.48 0.000641 -2.49 -143.97
331. D(C 14,C 13,C 12,H 56) 103.12 0.000673 -2.58 100.54
332. D(H 59,C 13,C 12,H 57) 96.75 0.000692 -2.60 94.16
333. D(C 14,C 13,C 12,C 11) -19.64 0.000605 -2.49 -22.13
334. D(C 38,C 14,C 13,H 58) -106.54 -0.000608 2.50 -104.04
335. D(C 38,C 14,C 13,H 59) 138.90 -0.000511 2.36 141.25
336. D(C 15,C 14,C 13,H 58) 72.12 -0.000521 2.07 74.19
337. D(C 15,C 14,C 13,H 59) -42.45 -0.000423 1.93 -40.52
338. D(C 38,C 14,C 13,C 12) 16.62 -0.000568 2.33 18.96
339. D(C 15,C 14,C 13,C 12) -164.72 -0.000481 1.91 -162.81
340. D(H 60,C 15,C 14,C 38) 179.00 -0.000046 0.11 179.12
341. D(H 60,C 15,C 14,C 13) 0.32 -0.000133 0.53 0.86
342. D(C 16,C 15,C 14,C 38) -2.74 -0.000060 0.22 -2.52
343. D(C 16,C 15,C 14,C 13) 178.57 -0.000148 0.64 179.21
344. D(H 61,C 16,C 15,C 14) -176.72 -0.000016 0.02 -176.70
345. D(C 17,C 16,C 15,H 60) -178.89 -0.000065 0.28 -178.61
346. D(C 17,C 16,C 15,C 14) 2.85 -0.000050 0.18 3.03
347. D(H 61,C 16,C 15,H 60) 1.54 -0.000031 0.12 1.66
348. D(C 39,C 17,C 16,H 61) -179.21 0.000047 -0.14 -179.35
349. D(C 39,C 17,C 16,C 15) 1.22 0.000081 -0.30 0.92
350. D(C 18,C 17,C 16,H 61) 4.25 0.000024 -0.10 4.14
351. D(C 18,C 17,C 16,C 15) -175.32 0.000058 -0.26 -175.58
352. D(H 63,C 18,C 17,C 39) 159.63 -0.000049 0.20 159.83
353. D(H 62,C 18,C 17,C 39) -82.95 -0.000065 0.22 -82.73
354. D(H 62,C 18,C 17,C 16) 93.60 -0.000041 0.18 93.79
355. D(H 63,C 18,C 17,C 16) -23.82 -0.000025 0.16 -23.66
356. D(C 19,C 18,C 17,C 39) 36.85 -0.000057 0.20 37.05
357. D(C 19,C 18,C 17,C 16) -146.60 -0.000033 0.16 -146.44
358. D(H 65,C 19,C 18,H 63) 64.05 0.000101 -0.34 63.71
359. D(H 65,C 19,C 18,C 17) -173.31 0.000106 -0.32 -173.63
360. D(H 64,C 19,C 18,H 63) -54.14 0.000111 -0.35 -54.49
361. D(H 64,C 19,C 18,H 62) -172.19 0.000120 -0.38 -172.57
362. D(H 64,C 19,C 18,C 17) 68.50 0.000115 -0.33 68.16
363. D(C 20,C 19,C 18,H 63) -173.22 0.000079 -0.26 -173.48
364. D(H 65,C 19,C 18,H 62) -54.00 0.000111 -0.37 -54.37
365. D(C 20,C 19,C 18,H 62) 68.73 0.000088 -0.29 68.44
366. D(C 20,C 19,C 18,C 17) -50.58 0.000083 -0.24 -50.82
367. D(C 40,C 20,C 19,H 65) 161.27 -0.000106 0.17 161.45
368. D(C 40,C 20,C 19,H 64) -81.23 -0.000096 0.17 -81.06
369. D(C 40,C 20,C 19,C 18) 38.40 -0.000055 0.10 38.50
370. D(C 21,C 20,C 19,H 65) -21.71 -0.000072 0.03 -21.68
371. D(C 21,C 20,C 19,H 64) 95.79 -0.000062 0.03 95.82
372. D(C 21,C 20,C 19,C 18) -144.58 -0.000021 -0.04 -144.62
373. D(C 22,C 21,C 20,C 19) -173.97 -0.000050 0.22 -173.76
374. D(H 66,C 21,C 20,C 40) -178.33 0.000006 -0.05 -178.38
375. D(H 66,C 21,C 20,C 19) 4.71 -0.000027 0.09 4.80
376. D(C 22,C 21,C 20,C 40) 2.99 -0.000017 0.07 3.06
377. D(C 42,C 22,C 21,H 66) -174.21 0.000073 -0.31 -174.52
378. D(C 42,C 22,C 21,C 20) 4.49 0.000094 -0.42 4.07
379. D(C 23,C 22,C 21,H 66) 5.09 0.000134 -0.56 4.53
380. D(C 23,C 22,C 21,C 20) -176.20 0.000155 -0.68 -176.88
381. D(H 67,C 23,C 22,C 42) -177.91 -0.000014 0.00 -177.91
382. D(H 67,C 23,C 22,C 21) 2.79 -0.000075 0.26 3.05
383. D(C 24,C 23,C 22,C 42) 2.45 -0.000028 0.12 2.56
384. D(C 24,C 23,C 22,C 21) -176.85 -0.000089 0.37 -176.47
385. D(C 29,C 24,C 23,H 67) -176.39 0.000128 -0.45 -176.85
386. D(C 29,C 24,C 23,C 22) 3.25 0.000142 -0.57 2.68
387. D(C 25,C 24,C 23,H 67) 1.97 0.000164 -0.64 1.33
388. D(C 25,C 24,C 23,C 22) -178.39 0.000178 -0.75 -179.14
389. D(H 68,C 25,C 24,C 29) -179.74 -0.000031 0.11 -179.63
390. D(H 68,C 25,C 24,C 23) 1.89 -0.000068 0.30 2.18
391. D(C 26,C 25,C 24,C 29) 0.87 -0.000009 0.08 0.95
392. D(C 26,C 25,C 24,C 23) -177.51 -0.000047 0.27 -177.24
393. D(H 69,C 26,C 25,H 68) 1.02 0.000070 -0.24 0.78
394. D(H 69,C 26,C 25,C 24) -179.60 0.000049 -0.21 -179.81
395. D(C 27,C 26,C 25,H 68) -177.87 0.000088 -0.33 -178.19
396. D(C 27,C 26,C 25,C 24) 1.52 0.000067 -0.30 1.22
397. D(C 28,C 27,C 26,H 69) 179.24 -0.000020 0.05 179.29
398. D(C 28,C 27,C 26,C 25) -1.86 -0.000039 0.13 -1.72
399. D(C 0,C 27,C 26,H 69) -3.80 -0.000217 0.79 -3.02
400. D(C 0,C 27,C 26,C 25) 175.10 -0.000235 0.87 175.97
401. D(C 28,C 27,C 0,H 43) 167.71 -0.000145 0.54 168.25
402. D(C 28,C 27,C 0,C 1) -11.93 0.000021 -0.07 -12.00
403. D(C 26,C 27,C 0,H 43) -9.25 0.000052 -0.20 -9.45
404. D(C 26,C 27,C 0,C 1) 171.11 0.000218 -0.81 170.31
405. D(C 33,C 28,C 27,C 26) 172.06 -0.000033 0.15 172.21
406. D(C 33,C 28,C 27,C 0) -4.96 0.000160 -0.57 -5.53
407. D(C 29,C 28,C 27,C 26) -0.23 -0.000048 0.25 0.01
408. D(C 29,C 28,C 27,C 0) -177.25 0.000144 -0.48 -177.73
409. D(C 30,C 29,C 28,C 33) 11.39 0.000140 -0.65 10.74
410. D(C 30,C 29,C 28,C 27) -176.32 0.000159 -0.76 -177.07
411. D(C 24,C 29,C 28,C 33) -169.70 0.000094 -0.35 -170.05
412. D(C 24,C 29,C 28,C 27) 2.59 0.000113 -0.46 2.13
413. D(C 30,C 29,C 24,C 25) 176.03 -0.000132 0.59 176.62
414. D(C 30,C 29,C 24,C 23) -5.54 -0.000093 0.42 -5.13
415. D(C 28,C 29,C 24,C 25) -2.89 -0.000084 0.29 -2.60
416. D(C 28,C 29,C 24,C 23) 175.54 -0.000045 0.11 175.66
417. D(C 42,C 30,C 29,C 28) -179.00 -0.000105 0.49 -178.52
418. D(C 42,C 30,C 29,C 24) 2.10 -0.000062 0.19 2.28
419. D(C 31,C 30,C 29,C 28) 5.80 0.000047 -0.11 5.69
420. D(C 31,C 30,C 29,C 24) -173.10 0.000090 -0.41 -173.51
421. D(C 34,C 31,C 30,C 42) -4.28 -0.000044 0.28 -4.00
422. D(C 34,C 31,C 30,C 29) 170.91 -0.000186 0.87 171.78
423. D(C 32,C 31,C 30,C 42) 177.55 0.000019 -0.03 177.53
424. D(C 32,C 31,C 30,C 29) -7.26 -0.000123 0.57 -6.69
425. D(C 33,C 32,C 31,C 34) 173.31 0.000101 -0.55 172.75
426. D(C 33,C 32,C 31,C 30) -8.54 0.000045 -0.25 -8.78
427. D(C 5,C 32,C 31,C 34) -3.32 -0.000077 0.48 -2.84
428. D(C 5,C 32,C 31,C 30) 174.83 -0.000133 0.79 175.62
429. D(C 33,C 32,C 5,C 6) -174.01 0.000310 -0.97 -174.98
430. D(C 33,C 32,C 5,C 4) 5.95 -0.000221 0.88 6.83
431. D(C 31,C 32,C 5,C 6) 2.59 0.000481 -2.01 0.57
432. D(C 31,C 32,C 5,C 4) -177.46 -0.000050 -0.16 -177.62
433. D(H 70,C 33,C 32,C 5) 85.83 0.000379 -1.43 84.40
434. D(C 28,C 33,C 32,C 31) 24.24 0.000139 -0.48 23.76
435. D(C 28,C 33,C 32,C 5) -159.11 0.000338 -1.48 -160.59
436. D(C 2,C 33,C 32,C 5) -30.81 0.000222 -0.96 -31.77
437. D(H 70,C 33,C 28,C 29) 90.19 -0.000295 0.85 91.04
438. D(H 70,C 33,C 28,C 27) -82.23 -0.000285 0.94 -81.28
439. D(C 32,C 33,C 28,C 29) -25.76 -0.000310 0.96 -24.80
440. D(C 32,C 33,C 28,C 27) 161.82 -0.000301 1.05 162.87
441. D(C 2,C 33,C 28,C 29) -153.49 -0.000190 0.46 -153.03
442. D(C 2,C 33,C 28,C 27) 34.09 -0.000180 0.55 34.64
443. D(H 70,C 33,C 2,H 45) -172.87 -0.000171 0.39 -172.48
444. D(H 70,C 33,C 2,C 3) -55.64 -0.000092 0.53 -55.12
445. D(H 70,C 33,C 2,C 1) 68.96 -0.000064 0.06 69.02
446. D(C 32,C 33,C 2,H 45) -57.04 -0.000121 0.11 -56.93
447. D(C 32,C 33,C 2,C 3) 60.19 -0.000042 0.24 60.44
448. D(C 2,C 33,C 32,C 31) 152.53 0.000023 0.04 152.57
449. D(C 32,C 33,C 2,C 1) -175.21 -0.000014 -0.22 -175.43
450. D(C 28,C 33,C 2,H 45) 72.54 -0.000106 0.54 73.08
451. D(C 28,C 33,C 2,C 3) -170.23 -0.000027 0.67 -169.56
452. D(H 70,C 33,C 32,C 31) -90.83 0.000180 -0.43 -91.25
453. D(C 28,C 33,C 2,C 1) -45.63 0.000001 0.21 -45.42
454. D(C 36,C 34,C 31,C 32) -175.73 -0.000089 0.28 -175.45
455. D(C 36,C 34,C 31,C 30) 6.08 -0.000038 -0.02 6.06
456. D(C 35,C 34,C 31,C 32) 3.34 -0.000090 0.21 3.55
457. D(C 35,C 34,C 31,C 30) -174.85 -0.000040 -0.09 -174.94
458. D(C 10,C 35,C 34,C 31) 177.68 -0.000177 0.54 178.22
459. D(C 6,C 35,C 34,C 36) 176.42 -0.000189 0.59 177.01
460. D(C 6,C 35,C 34,C 31) -2.66 -0.000185 0.66 -2.00
461. D(C 34,C 35,C 10,C 11) 8.56 0.000218 -0.68 7.88
462. D(C 34,C 35,C 10,C 9) -170.54 0.000202 -0.77 -171.31
463. D(C 6,C 35,C 10,C 11) -171.10 0.000224 -0.79 -171.89
464. D(C 6,C 35,C 10,C 9) 9.80 0.000208 -0.89 8.92
465. D(C 34,C 35,C 6,C 7) -177.76 0.000214 -0.74 -178.50
466. D(C 34,C 35,C 6,C 5) 1.96 0.000593 -2.24 -0.28
467. D(C 10,C 35,C 6,C 7) 1.90 0.000205 -0.62 1.28
468. D(C 10,C 35,C 34,C 36) -3.24 -0.000181 0.47 -2.78
469. D(C 10,C 35,C 6,C 5) -178.38 0.000584 -2.12 -180.50
470. D(C 41,C 36,C 34,C 35) 177.74 0.000111 -0.19 177.55
471. D(C 41,C 36,C 34,C 31) -3.19 0.000105 -0.26 -3.45
472. D(C 37,C 36,C 34,C 35) -3.50 0.000088 -0.20 -3.70
473. D(C 37,C 36,C 34,C 31) 175.57 0.000083 -0.27 175.29
474. D(C 38,C 37,C 36,C 34) -179.38 0.000013 -0.00 -179.38
475. D(C 11,C 37,C 36,C 41) -176.13 -0.000023 0.10 -176.03
476. D(C 11,C 37,C 36,C 34) 5.12 0.000004 0.11 5.24
477. D(C 38,C 37,C 11,C 12) 1.66 -0.000022 0.11 1.76
478. D(C 38,C 37,C 11,C 10) -175.28 0.000024 -0.20 -175.48
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000026 -0.01 177.07
480. D(C 38,C 37,C 36,C 41) -0.63 -0.000014 -0.02 -0.65
481. D(C 36,C 37,C 11,C 10) 0.15 0.000021 -0.32 -0.17
482. D(C 39,C 38,C 37,C 36) -2.43 0.000097 -0.28 -2.71
483. D(C 39,C 38,C 37,C 11) 172.99 0.000090 -0.40 172.59
484. D(C 14,C 38,C 37,C 36) 178.82 0.000094 -0.27 178.55
485. D(C 14,C 38,C 37,C 11) -5.76 0.000086 -0.39 -6.15
486. D(C 39,C 38,C 14,C 15) -1.37 0.000131 -0.47 -1.84
487. D(C 39,C 38,C 14,C 13) 177.27 0.000218 -0.90 176.37
488. D(C 37,C 38,C 14,C 15) 177.39 0.000134 -0.48 176.91
489. D(C 37,C 38,C 14,C 13) -3.97 0.000221 -0.91 -4.88
490. D(C 40,C 39,C 38,C 14) -176.06 -0.000101 0.36 -175.70
491. D(C 17,C 39,C 38,C 37) -173.41 -0.000101 0.35 -173.06
492. D(C 17,C 39,C 38,C 14) 5.37 -0.000100 0.34 5.71
493. D(C 40,C 39,C 17,C 18) -7.27 0.000017 -0.01 -7.28
494. D(C 40,C 39,C 17,C 16) 176.12 -0.000005 0.03 176.15
495. D(C 38,C 39,C 17,C 18) 171.29 0.000017 0.00 171.30
496. D(C 40,C 39,C 38,C 37) 5.16 -0.000103 0.36 5.53
497. D(C 38,C 39,C 17,C 16) -5.31 -0.000005 0.04 -5.27
498. D(C 41,C 40,C 20,C 21) -7.63 -0.000050 0.24 -7.39
499. D(C 41,C 40,C 20,C 19) 169.43 -0.000019 0.10 169.53
500. D(C 39,C 40,C 20,C 21) 173.96 -0.000057 0.26 174.22
501. D(C 39,C 40,C 20,C 19) -8.98 -0.000026 0.12 -8.87
502. D(C 41,C 40,C 39,C 38) -4.86 0.000032 -0.16 -5.02
503. D(C 41,C 40,C 39,C 17) 173.70 0.000030 -0.14 173.56
504. D(C 20,C 40,C 39,C 38) 173.54 0.000039 -0.18 173.37
505. D(C 20,C 40,C 39,C 17) -7.89 0.000037 -0.16 -8.05
506. D(C 42,C 41,C 40,C 39) -176.96 0.000040 -0.20 -177.16
507. D(C 42,C 41,C 40,C 20) 4.62 0.000031 -0.18 4.44
508. D(C 36,C 41,C 40,C 39) 1.80 0.000050 -0.14 1.67
509. D(C 36,C 41,C 40,C 20) -176.62 0.000041 -0.12 -176.73
510. D(C 42,C 41,C 36,C 37) 179.71 -0.000054 0.29 180.00
511. D(C 42,C 41,C 36,C 34) -1.54 -0.000079 0.28 -1.26
512. D(C 40,C 41,C 36,C 37) 0.94 -0.000061 0.22 1.16
513. D(C 40,C 41,C 36,C 34) 179.70 -0.000086 0.21 179.91
514. D(C 30,C 42,C 41,C 36) 3.33 -0.000003 -0.02 3.31
515. D(C 22,C 42,C 41,C 40) 2.85 0.000049 -0.17 2.68
516. D(C 22,C 42,C 41,C 36) -175.92 0.000043 -0.24 -176.15
517. D(C 41,C 42,C 30,C 31) -0.40 0.000071 -0.27 -0.67
518. D(C 41,C 42,C 30,C 29) -175.63 0.000215 -0.86 -176.48
519. D(C 22,C 42,C 30,C 31) 178.84 0.000026 -0.04 178.79
520. D(C 22,C 42,C 30,C 29) 3.62 0.000170 -0.64 2.98
521. D(C 41,C 42,C 22,C 23) 173.32 -0.000169 0.71 174.03
522. D(C 41,C 42,C 22,C 21) -7.36 -0.000109 0.47 -6.90
523. D(C 30,C 42,C 22,C 23) -5.93 -0.000124 0.50 -5.44
524. D(C 30,C 42,C 41,C 40) -177.90 0.000003 0.05 -177.85
525. D(C 30,C 42,C 22,C 21) 173.39 -0.000064 0.25 173.63
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 57 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.927212 -2.476511 4.531727
C 5.817665 -2.075882 3.266553
C 6.947077 -1.374070 2.571467
C 6.967834 -1.590020 1.064495
C 8.026917 -0.693535 0.429238
C 9.327053 -0.601608 1.197003
C 10.420011 0.017067 0.606342
C 10.366308 0.547192 -0.799102
C 11.191730 1.821957 -0.886252
C 12.645424 1.483460 -0.598164
C 12.788927 0.758350 0.712874
C 14.010654 0.714334 1.341667
C 15.201235 1.311504 0.640166
C 16.571122 1.033767 1.261663
C 16.556928 0.668051 2.715521
C 17.729472 0.752767 3.431827
C 17.766590 0.440065 4.788254
C 16.641621 -0.020685 5.428016
C 16.637282 -0.268966 6.907952
C 15.737717 -1.445231 7.263714
C 14.379667 -1.291043 6.645452
C 13.257053 -1.710054 7.284818
C 11.984291 -1.687295 6.654220
C 10.828457 -2.054622 7.325985
C 9.593253 -2.098114 6.675926
C 8.397453 -2.452447 7.344131
C 7.217709 -2.539274 6.668241
C 7.160567 -2.303010 5.277930
C 8.313295 -1.944388 4.603428
C 9.536007 -1.813104 5.282337
C 10.698422 -1.386030 4.596315
C 10.617607 -0.963392 3.222291
C 9.430826 -1.096106 2.502620
C 8.290089 -1.865764 3.106879
C 11.751944 -0.377225 2.611225
C 11.645610 0.136818 1.298322
C 12.992962 -0.322153 3.296222
C 14.135231 0.171079 2.645460
C 15.386111 0.209273 3.344130
C 15.448441 -0.194855 4.697399
C 14.293135 -0.750266 5.328019
C 13.077861 -0.795524 4.639267
C 11.911939 -1.292216 5.284829
H 5.097591 -2.941172 5.045840
H 4.896348 -2.194392 2.714396
H 6.856344 -0.295607 2.774899
H 5.993672 -1.374368 0.619904
H 7.199388 -2.639557 0.864111
H 7.622303 0.323550 0.360395
H 8.217038 -1.039703 -0.588450
H 9.347357 0.734200 -1.130150
H 10.804638 -0.201580 -1.469258
H 11.092725 2.279590 -1.872441
H 10.834220 2.536474 -0.140966
H 13.050420 0.869463 -1.410549
H 13.229809 2.406147 -0.568199
H 15.052180 2.395291 0.577156
H 15.205476 0.938976 -0.387998
H 17.065565 0.222300 0.716477
H 17.202258 1.918134 1.139081
H 18.630273 1.092587 2.939933
H 18.687436 0.565951 5.340065
H 16.262607 0.632897 7.406344
H 17.654302 -0.444808 7.264406
H 16.185368 -2.367794 6.876077
H 15.651617 -1.548225 8.347234
H 13.317657 -2.095901 8.293396
H 10.883566 -2.320462 8.372641
H 8.441597 -2.662536 8.403319
H 6.307787 -2.807682 7.186687
H 8.412439 -2.913578 2.768641
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.200807 -4.679927 8.563724
1 C 6.0000 0 12.011 10.993794 -3.922849 6.172891
2 C 6.0000 0 12.011 13.128073 -2.596616 4.859369
3 C 6.0000 0 12.011 13.167297 -3.004702 2.011604
4 C 6.0000 0 12.011 15.168675 -1.310592 0.811143
5 C 6.0000 0 12.011 17.625575 -1.136875 2.262009
6 C 6.0000 0 12.011 19.690967 0.032253 1.145821
7 C 6.0000 0 12.011 19.589484 1.034042 -1.510084
8 C 6.0000 0 12.011 21.149305 3.442999 -1.674774
9 C 6.0000 0 12.011 23.896388 2.803334 -1.130367
10 C 6.0000 0 12.011 24.167569 1.433074 1.347137
11 C 6.0000 0 12.011 26.476299 1.349896 2.535383
12 C 6.0000 0 12.011 28.726172 2.478383 1.209739
13 C 6.0000 0 12.011 31.314883 1.953537 2.384198
14 C 6.0000 0 12.011 31.288059 1.262433 5.131591
15 C 6.0000 0 12.011 33.503847 1.422524 6.485213
16 C 6.0000 0 12.011 33.573990 0.831603 9.048489
17 C 6.0000 0 12.011 31.448106 -0.039089 10.257464
18 C 6.0000 0 12.011 31.439907 -0.508273 13.054138
19 C 6.0000 0 12.011 29.739974 -2.731092 13.726430
20 C 6.0000 0 12.011 27.173633 -2.439717 12.558084
21 C 6.0000 0 12.011 25.052199 -3.231533 13.766311
22 C 6.0000 0 12.011 22.647027 -3.188525 12.574654
23 C 6.0000 0 12.011 20.462818 -3.882673 13.844105
24 C 6.0000 0 12.011 18.128622 -3.964860 12.615671
25 C 6.0000 0 12.011 15.868887 -4.634452 13.878395
26 C 6.0000 0 12.011 13.639494 -4.798533 12.601149
27 C 6.0000 0 12.011 13.531510 -4.352058 9.973843
28 C 6.0000 0 12.011 15.709851 -3.674360 8.699218
29 C 6.0000 0 12.011 18.020442 -3.426269 9.982171
30 C 6.0000 0 12.011 20.217088 -2.619217 8.685777
31 C 6.0000 0 12.011 20.064370 -1.820548 6.089248
32 C 6.0000 0 12.011 17.821678 -2.071341 4.729266
33 C 6.0000 0 12.011 15.665999 -3.525784 5.871151
34 C 6.0000 0 12.011 22.207955 -0.712851 4.934500
35 C 6.0000 0 12.011 22.007014 0.258549 2.453473
36 C 6.0000 0 12.011 24.553140 -0.608782 6.228957
37 C 6.0000 0 12.011 26.711715 0.323293 4.999194
38 C 6.0000 0 12.011 29.075536 0.395468 6.319490
39 C 6.0000 0 12.011 29.193322 -0.368222 8.876798
40 C 6.0000 0 12.011 27.010110 -1.417797 10.068497
41 C 6.0000 0 12.011 24.713576 -1.503322 8.766943
42 C 6.0000 0 12.011 22.510303 -2.441934 9.986879
43 H 1.0000 0 1.008 9.633051 -5.558009 9.535256
44 H 1.0000 0 1.008 9.252757 -4.146800 5.129465
45 H 1.0000 0 1.008 12.956612 -0.558617 5.243799
46 H 1.0000 0 1.008 11.326399 -2.597178 1.171449
47 H 1.0000 0 1.008 13.604871 -4.988039 1.632932
48 H 1.0000 0 1.008 14.404064 0.611420 0.681049
49 H 1.0000 0 1.008 15.527951 -1.964755 -1.112010
50 H 1.0000 0 1.008 17.663945 1.387437 -2.135675
51 H 1.0000 0 1.008 20.417806 -0.380931 -2.776496
52 H 1.0000 0 1.008 20.962213 4.307801 -3.538400
53 H 1.0000 0 1.008 20.473710 4.793242 -0.266388
54 H 1.0000 0 1.008 24.661719 1.643047 -2.665551
55 H 1.0000 0 1.008 25.000717 4.546958 -1.073741
56 H 1.0000 0 1.008 28.444497 4.526443 1.090666
57 H 1.0000 0 1.008 28.734185 1.774408 -0.733209
58 H 1.0000 0 1.008 32.249243 0.420086 1.353945
59 H 1.0000 0 1.008 32.507556 3.624748 2.152551
60 H 1.0000 0 1.008 35.206114 2.064691 5.555668
61 H 1.0000 0 1.008 35.314136 1.069492 10.091260
62 H 1.0000 0 1.008 30.731873 1.196002 13.995963
63 H 1.0000 0 1.008 33.361795 -0.840566 13.727737
64 H 1.0000 0 1.008 30.585913 -4.474482 12.993903
65 H 1.0000 0 1.008 29.577269 -2.925720 15.773986
66 H 1.0000 0 1.008 25.166725 -3.960680 15.672248
67 H 1.0000 0 1.008 20.566960 -4.385038 15.821998
68 H 1.0000 0 1.008 15.952307 -5.031464 15.879972
69 H 1.0000 0 1.008 11.919990 -5.305750 13.580871
70 H 1.0000 0 1.008 15.897206 -5.505865 5.231973
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:58.311
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.73296960474451
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5105121 -0.108511E+03 0.914E-02 1.50 0.0 T
2 -108.5105131 -0.102377E-05 0.537E-02 1.50 1.0 T
3 -108.5105085 0.459641E-05 0.749E-03 1.50 1.6 T
4 -108.5105137 -0.513880E-05 0.167E-03 1.50 7.1 T
5 -108.5105138 -0.134048E-06 0.800E-04 1.50 14.8 T
6 -108.5105138 -0.851210E-08 0.382E-04 1.50 31.1 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6499397 -17.6858
... ... ... ...
94 2.0000 -0.3838273 -10.4445
95 2.0000 -0.3825838 -10.4106
96 2.0000 -0.3821153 -10.3979
97 2.0000 -0.3728975 -10.1471
98 2.0000 -0.3669115 -9.9842
99 2.0000 -0.3625905 -9.8666
100 2.0000 -0.3344408 -9.1006 (HOMO)
101 -0.2791855 -7.5970 (LUMO)
102 -0.2452744 -6.6743
103 -0.2392178 -6.5094
104 -0.2280603 -6.2058
105 -0.2188701 -5.9558
... ... ...
200 0.7613718 20.7180
-------------------------------------------------------------
HL-Gap 0.0552553 Eh 1.5036 eV
Fermi-level -0.3068132 Eh -8.3488 eV
SCC (total) 0 d, 0 h, 0 min, 0.136 sec
SCC setup ... 0 min, 0.001 sec ( 0.441%)
Dispersion ... 0 min, 0.002 sec ( 1.160%)
classical contributions ... 0 min, 0.000 sec ( 0.256%)
integral evaluation ... 0 min, 0.020 sec ( 14.832%)
iterations ... 0 min, 0.040 sec ( 29.062%)
molecular gradient ... 0 min, 0.073 sec ( 53.635%)
printout ... 0 min, 0.001 sec ( 0.604%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.579460824072 Eh ::
:: gradient norm 0.005778945500 Eh/a0 ::
:: HOMO-LUMO gap 1.503573087788 eV ::
::.................................................::
:: SCC energy -108.510513828682 Eh ::
:: -> isotropic ES 0.005603253705 Eh ::
:: -> anisotropic ES 0.012072326179 Eh ::
:: -> anisotropic XC 0.046711375301 Eh ::
:: -> dispersion -0.113048217196 Eh ::
:: repulsion energy 1.931350023311 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.579460824072 Eh |
| GRADIENT NORM 0.005778945500 Eh/α |
| HOMO-LUMO GAP 1.503573087788 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:58.477
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.166 sec
* cpu-time: 0 d, 0 h, 0 min, 0.165 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.137 sec
* cpu-time: 0 d, 0 h, 0 min, 0.136 sec
* ratio c/w: 0.994 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.579460824070
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.579460824 Eh
Current gradient norm .... 0.005778945 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 .... 0.833458234
Lowest eigenvalues of augmented Hessian:
-0.002415946 0.005270261 0.006617467 0.014102276 0.015303363
Length of the computed step .... 0.662999577
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.002416
iter: 1 x= -0.004569 g= 162.390004 f(x)= 0.349568
iter: 2 x= -0.006845 g= 59.389602 f(x)= 0.135211
iter: 3 x= -0.008451 g= 26.973660 f(x)= 0.043305
iter: 4 x= -0.008957 g= 17.148459 f(x)= 0.008679
iter: 5 x= -0.008993 g= 15.063604 f(x)= 0.000543
iter: 6 x= -0.008993 g= 14.928374 f(x)= 0.000002
iter: 7 x= -0.008993 g= 14.927763 f(x)= 0.000000
iter: 8 x= -0.008993 g= 14.927763 f(x)= 0.000000
The output lambda is .... -0.008993 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0387608130 RMS(Int)= 0.3872849067
Iter 1: RMS(Cart)= 0.0006836685 RMS(Int)= 0.0003023851
Iter 2: RMS(Cart)= 0.0000290586 RMS(Int)= 0.0000149098
Iter 3: RMS(Cart)= 0.0000013687 RMS(Int)= 0.0000007318
Iter 4: RMS(Cart)= 0.0000000662 RMS(Int)= 0.0000000397
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012070802 0.0000050000 NO
RMS gradient 0.0001777009 0.0001000000 NO
MAX gradient 0.0007612452 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0583475932 0.0040000000 NO
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.43
Max(Dihed) 3.34 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) 1.3316 -0.000002 -0.0001 1.3315
2. B(C 2,C 1) 1.5004 0.000097 0.0000 1.5004
3. B(C 3,C 2) 1.5225 -0.000052 0.0005 1.5230
4. B(C 4,C 3) 1.5261 -0.000061 0.0003 1.5263
5. B(C 5,C 4) 1.5127 0.000157 -0.0003 1.5124
6. B(C 6,C 5) 1.3879 -0.000358 0.0002 1.3880
7. B(C 7,C 6) 1.5031 0.000290 -0.0001 1.5030
8. B(C 8,C 7) 1.5212 0.000174 -0.0004 1.5207
9. B(C 9,C 8) 1.5201 -0.000106 -0.0002 1.5199
10. B(C 10,C 9) 1.5051 -0.000171 -0.0004 1.5046
11. B(C 11,C 10) 1.3747 -0.000306 0.0003 1.3751
12. B(C 12,C 11) 1.5054 0.000023 0.0002 1.5056
13. B(C 13,C 12) 1.5297 0.000159 -0.0007 1.5290
14. B(C 14,C 13) 1.4992 0.000001 -0.0002 1.4990
15. B(C 15,C 14) 1.3766 0.000031 -0.0001 1.3765
16. B(C 16,C 15) 1.3925 0.000074 0.0002 1.3927
17. B(C 17,C 16) 1.3737 0.000060 0.0000 1.3738
18. B(C 18,C 17) 1.5006 -0.000020 0.0001 1.5007
19. B(C 19,C 18) 1.5230 0.000001 0.0001 1.5230
20. B(C 20,C 19) 1.5001 0.000035 0.0000 1.5001
21. B(C 21,C 20) 1.3582 -0.000005 0.0001 1.3583
22. B(C 22,C 21) 1.4206 0.000058 -0.0001 1.4205
23. B(C 23,C 22) 1.3864 -0.000093 0.0001 1.3865
24. B(C 24,C 23) 1.3965 -0.000020 -0.0001 1.3964
25. B(C 25,C 24) 1.4149 0.000043 -0.0001 1.4148
26. B(C 26,C 25) 1.3624 -0.000029 -0.0001 1.3623
27. B(C 27,C 26) 1.4114 -0.000024 -0.0001 1.4113
28. B(C 27,C 0) 1.4519 0.000052 -0.0002 1.4517
29. B(C 28,C 27) 1.3829 -0.000065 0.0001 1.3829
30. B(C 29,C 28) 1.4047 0.000179 -0.0001 1.4046
31. B(C 29,C 24) 1.4236 -0.000057 0.0003 1.4239
32. B(C 30,C 29) 1.4157 0.000011 -0.0001 1.4156
33. B(C 31,C 30) 1.4398 0.000171 -0.0000 1.4398
34. B(C 32,C 31) 1.3943 -0.000047 -0.0000 1.3942
35. B(C 32,C 5) 1.4000 0.000242 -0.0000 1.4000
36. B(C 33,C 32) 1.5029 0.000087 -0.0008 1.5021
37. B(C 33,C 28) 1.4988 -0.000141 0.0001 1.4989
38. B(C 33,C 2) 1.5271 -0.000034 0.0003 1.5274
39. B(C 34,C 31) 1.4155 0.000033 -0.0004 1.4151
40. B(C 35,C 34) 1.4140 -0.000105 0.0006 1.4145
41. B(C 35,C 10) 1.4270 0.000154 -0.0006 1.4263
42. B(C 35,C 6) 1.4125 0.000156 0.0004 1.4130
43. B(C 36,C 34) 1.4186 0.000154 -0.0002 1.4184
44. B(C 37,C 36) 1.4041 -0.000040 -0.0001 1.4040
45. B(C 37,C 11) 1.4179 0.000122 -0.0004 1.4175
46. B(C 38,C 37) 1.4333 -0.000126 0.0002 1.4335
47. B(C 38,C 14) 1.4059 -0.000077 0.0000 1.4059
48. B(C 39,C 38) 1.4137 -0.000102 -0.0003 1.4134
49. B(C 39,C 17) 1.4099 -0.000013 -0.0001 1.4098
50. B(C 40,C 39) 1.4286 -0.000090 0.0001 1.4287
51. B(C 40,C 20) 1.4267 -0.000017 -0.0001 1.4266
52. B(C 41,C 40) 1.3976 0.000076 -0.0002 1.3975
53. B(C 41,C 36) 1.4266 -0.000099 0.0002 1.4267
54. B(C 42,C 41) 1.4223 -0.000131 0.0000 1.4223
55. B(C 42,C 30) 1.3984 -0.000025 0.0001 1.3985
56. B(C 42,C 22) 1.4271 0.000076 -0.0001 1.4270
57. B(H 43,C 0) 1.0810 -0.000009 0.0000 1.0810
58. B(H 44,C 1) 1.0806 -0.000010 0.0001 1.0807
59. B(H 45,C 2) 1.1012 -0.000049 -0.0001 1.1011
60. B(H 46,C 3) 1.0923 -0.000013 0.0002 1.0925
61. B(H 47,C 3) 1.0933 0.000038 -0.0002 1.0931
62. B(H 48,C 4) 1.0968 0.000045 0.0000 1.0968
63. B(H 49,C 4) 1.0916 -0.000159 0.0004 1.0920
64. B(H 50,C 7) 1.0876 -0.000159 0.0007 1.0883
65. B(H 51,C 7) 1.0963 0.000018 -0.0001 1.0962
66. B(H 52,C 8) 1.0917 -0.000014 0.0002 1.0919
67. B(H 53,C 8) 1.0926 -0.000012 -0.0000 1.0926
68. B(H 54,C 9) 1.0959 -0.000028 0.0000 1.0959
69. B(H 55,C 9) 1.0926 0.000056 -0.0002 1.0924
70. B(H 56,C 12) 1.0958 -0.000047 0.0003 1.0961
71. B(H 57,C 12) 1.0936 0.000056 -0.0003 1.0933
72. B(H 58,C 13) 1.0955 -0.000035 0.0002 1.0957
73. B(H 59,C 13) 1.0934 0.000024 -0.0001 1.0932
74. B(H 60,C 15) 1.0811 0.000000 -0.0000 1.0811
75. B(H 61,C 16) 1.0809 -0.000001 -0.0000 1.0809
76. B(H 62,C 18) 1.0964 0.000011 -0.0000 1.0964
77. B(H 63,C 18) 1.0919 0.000012 -0.0000 1.0919
78. B(H 64,C 19) 1.0963 -0.000016 0.0001 1.0963
79. B(H 65,C 19) 1.0918 0.000016 -0.0000 1.0918
80. B(H 66,C 21) 1.0816 -0.000001 -0.0000 1.0816
81. B(H 67,C 23) 1.0813 0.000011 -0.0000 1.0813
82. B(H 68,C 25) 1.0807 -0.000009 0.0000 1.0808
83. B(H 69,C 26) 1.0811 0.000012 -0.0000 1.0811
84. B(H 70,C 33) 1.1078 0.000051 0.0002 1.1080
85. A(C 1,C 0,C 27) 121.48 0.000017 0.02 121.50
86. A(C 27,C 0,H 43) 117.31 -0.000012 0.02 117.34
87. A(C 1,C 0,H 43) 121.20 -0.000005 -0.04 121.16
88. A(C 0,C 1,C 2) 121.26 -0.000039 0.15 121.41
89. A(C 0,C 1,H 44) 121.51 0.000024 -0.08 121.43
90. A(C 2,C 1,H 44) 117.15 0.000019 -0.08 117.07
91. A(C 33,C 2,H 45) 108.85 -0.000094 0.39 109.24
92. A(C 3,C 2,C 33) 106.82 0.000116 -0.02 106.80
93. A(C 1,C 2,H 45) 108.09 0.000022 0.04 108.13
94. A(C 1,C 2,C 33) 110.42 -0.000011 -0.07 110.35
95. A(C 1,C 2,C 3) 113.73 -0.000131 -0.19 113.54
96. A(C 3,C 2,H 45) 108.84 0.000098 -0.13 108.71
97. A(C 2,C 3,C 4) 109.76 0.000004 0.08 109.84
98. A(C 4,C 3,H 46) 109.48 -0.000001 -0.21 109.28
99. A(C 2,C 3,H 47) 108.69 -0.000108 0.10 108.79
100. A(C 4,C 3,H 47) 109.92 -0.000014 0.21 110.12
101. A(C 2,C 3,H 46) 111.27 0.000110 -0.16 111.10
102. A(H 46,C 3,H 47) 107.69 0.000008 -0.01 107.68
103. A(C 3,C 4,H 48) 108.35 -0.000035 -0.13 108.22
104. A(C 3,C 4,H 49) 108.82 -0.000017 0.07 108.89
105. A(C 5,C 4,H 48) 107.01 -0.000186 0.01 107.03
106. A(C 3,C 4,C 5) 114.89 0.000011 0.23 115.12
107. A(H 48,C 4,H 49) 107.45 -0.000015 -0.07 107.38
108. A(C 5,C 4,H 49) 110.04 0.000234 -0.15 109.90
109. A(C 4,C 5,C 6) 119.20 0.000159 -0.08 119.12
110. A(C 4,C 5,C 32) 121.04 -0.000053 -0.07 120.97
111. A(C 6,C 5,C 32) 119.73 -0.000102 0.08 119.81
112. A(C 7,C 6,C 35) 117.33 -0.000188 0.37 117.71
113. A(C 5,C 6,C 35) 120.84 -0.000024 -0.06 120.78
114. A(C 5,C 6,C 7) 121.81 0.000213 -0.38 121.42
115. A(C 6,C 7,H 51) 108.45 -0.000094 0.21 108.66
116. A(C 8,C 7,H 50) 110.29 0.000113 -0.37 109.93
117. A(C 6,C 7,H 50) 112.26 0.000227 -0.43 111.83
118. A(C 6,C 7,C 8) 109.25 -0.000108 0.41 109.67
119. A(H 50,C 7,H 51) 107.82 -0.000066 -0.03 107.78
120. A(C 8,C 7,H 51) 108.69 -0.000084 0.23 108.91
121. A(C 7,C 8,C 9) 108.75 -0.000101 0.34 109.09
122. A(C 9,C 8,H 52) 110.56 -0.000011 -0.16 110.40
123. A(C 7,C 8,H 52) 110.72 0.000056 -0.18 110.54
124. A(C 9,C 8,H 53) 109.22 0.000014 0.07 109.29
125. A(H 52,C 8,H 53) 108.20 0.000002 -0.04 108.17
126. A(C 7,C 8,H 53) 109.35 0.000042 -0.02 109.33
127. A(C 8,C 9,H 55) 109.19 0.000051 -0.08 109.10
128. A(C 10,C 9,H 55) 109.39 -0.000196 0.06 109.45
129. A(C 8,C 9,C 10) 111.32 0.000135 0.03 111.35
130. A(C 10,C 9,H 54) 109.91 0.000057 -0.04 109.87
131. A(C 8,C 9,H 54) 109.74 -0.000018 -0.03 109.70
132. A(H 54,C 9,H 55) 107.21 -0.000036 0.06 107.27
133. A(C 11,C 10,C 35) 120.69 0.000085 -0.00 120.69
134. A(C 9,C 10,C 35) 119.40 -0.000023 -0.01 119.38
135. A(C 9,C 10,C 11) 119.91 -0.000062 0.02 119.93
136. A(C 10,C 11,C 37) 120.72 0.000113 -0.02 120.71
137. A(C 12,C 11,C 37) 120.73 -0.000070 -0.11 120.62
138. A(C 10,C 11,C 12) 118.49 -0.000039 0.09 118.58
139. A(H 56,C 12,H 57) 106.46 -0.000086 0.12 106.58
140. A(C 13,C 12,H 57) 108.46 0.000150 -0.09 108.37
141. A(C 11,C 12,C 13) 116.55 0.000051 -0.25 116.30
142. A(C 11,C 12,H 57) 107.82 -0.000146 0.20 108.02
143. A(C 13,C 12,H 56) 108.95 -0.000022 0.07 109.02
144. A(C 11,C 12,H 56) 108.15 0.000038 -0.02 108.13
145. A(C 12,C 13,C 14) 115.46 0.000017 -0.25 115.20
146. A(H 58,C 13,H 59) 106.43 -0.000060 0.08 106.50
147. A(C 12,C 13,H 59) 108.94 0.000112 0.02 108.95
148. A(C 14,C 13,H 59) 108.15 -0.000116 0.22 108.37
149. A(C 14,C 13,H 58) 107.83 0.000006 -0.01 107.82
150. A(C 12,C 13,H 58) 109.66 0.000031 -0.02 109.64
151. A(C 13,C 14,C 15) 118.78 -0.000164 0.23 119.01
152. A(C 15,C 14,C 38) 119.79 0.000020 0.00 119.79
153. A(C 13,C 14,C 38) 121.41 0.000146 -0.24 121.17
154. A(C 14,C 15,C 16) 121.05 -0.000059 -0.02 121.03
155. A(C 16,C 15,H 60) 119.44 0.000044 0.00 119.44
156. A(C 14,C 15,H 60) 119.49 0.000014 0.02 119.51
157. A(C 15,C 16,H 61) 119.59 0.000009 0.00 119.60
158. A(C 17,C 16,H 61) 119.93 0.000011 -0.01 119.92
159. A(C 15,C 16,C 17) 120.47 -0.000019 0.00 120.48
160. A(C 18,C 17,C 39) 119.22 0.000039 -0.06 119.16
161. A(C 16,C 17,C 39) 119.55 0.000021 -0.00 119.54
162. A(C 16,C 17,C 18) 121.14 -0.000060 0.06 121.21
163. A(C 19,C 18,H 62) 109.10 0.000013 0.03 109.13
164. A(C 19,C 18,H 63) 110.46 -0.000003 0.01 110.47
165. A(H 62,C 18,H 63) 107.60 -0.000010 0.01 107.61
166. A(C 17,C 18,H 63) 110.24 0.000005 0.03 110.27
167. A(C 17,C 18,H 62) 108.25 -0.000046 0.01 108.26
168. A(C 17,C 18,C 19) 111.09 0.000039 -0.09 111.00
169. A(C 20,C 19,H 65) 110.32 0.000042 0.03 110.35
170. A(C 20,C 19,H 64) 108.09 -0.000001 -0.04 108.04
171. A(C 18,C 19,C 20) 111.04 -0.000061 -0.00 111.04
172. A(C 18,C 19,H 64) 109.04 0.000071 -0.04 108.99
173. A(H 64,C 19,H 65) 107.68 -0.000020 0.00 107.69
174. A(C 18,C 19,H 65) 110.56 -0.000029 0.05 110.62
175. A(C 19,C 20,C 21) 121.50 -0.000065 0.03 121.53
176. A(C 21,C 20,C 40) 120.10 0.000014 -0.01 120.09
177. A(C 19,C 20,C 40) 118.32 0.000051 -0.02 118.30
178. A(C 20,C 21,C 22) 121.78 -0.000016 -0.00 121.78
179. A(C 22,C 21,H 66) 118.03 0.000067 -0.00 118.02
180. A(C 20,C 21,H 66) 120.18 -0.000051 0.00 120.19
181. A(C 21,C 22,C 23) 121.84 0.000037 -0.04 121.80
182. A(C 23,C 22,C 42) 119.74 -0.000006 -0.00 119.73
183. A(C 21,C 22,C 42) 118.41 -0.000030 0.04 118.46
184. A(C 22,C 23,C 24) 121.34 0.000057 0.00 121.34
185. A(C 24,C 23,H 67) 119.21 -0.000047 0.00 119.21
186. A(C 22,C 23,H 67) 119.45 -0.000010 -0.01 119.44
187. A(C 23,C 24,C 29) 119.01 -0.000021 0.02 119.04
188. A(C 23,C 24,C 25) 122.38 0.000090 -0.08 122.30
189. A(C 25,C 24,C 29) 118.58 -0.000069 0.05 118.63
190. A(C 24,C 25,C 26) 120.90 -0.000045 0.02 120.92
191. A(C 26,C 25,H 68) 120.61 -0.000056 0.00 120.61
192. A(C 24,C 25,H 68) 118.49 0.000101 -0.02 118.47
193. A(C 25,C 26,C 27) 120.87 0.000106 -0.05 120.82
194. A(C 27,C 26,H 69) 118.68 0.000004 0.02 118.70
195. A(C 25,C 26,H 69) 120.45 -0.000110 0.03 120.47
196. A(C 26,C 27,C 28) 119.35 0.000007 0.03 119.38
197. A(C 0,C 27,C 28) 119.24 -0.000075 -0.02 119.22
198. A(C 0,C 27,C 26) 121.38 0.000062 0.01 121.39
199. A(C 29,C 28,C 33) 119.42 -0.000021 0.09 119.51
200. A(C 27,C 28,C 33) 119.19 0.000141 -0.13 119.06
201. A(C 27,C 28,C 29) 120.94 -0.000127 0.03 120.97
202. A(C 28,C 29,C 30) 120.58 -0.000099 0.08 120.66
203. A(C 24,C 29,C 30) 120.12 -0.000026 -0.01 120.11
204. A(C 24,C 29,C 28) 119.30 0.000125 -0.07 119.23
205. A(C 31,C 30,C 42) 119.93 -0.000084 0.02 119.95
206. A(C 29,C 30,C 42) 119.62 0.000062 0.00 119.62
207. A(C 29,C 30,C 31) 120.32 0.000019 0.00 120.32
208. A(C 32,C 31,C 34) 119.91 -0.000082 0.02 119.93
209. A(C 30,C 31,C 34) 119.24 0.000018 0.03 119.28
210. A(C 30,C 31,C 32) 120.82 0.000063 -0.05 120.77
211. A(C 31,C 32,C 33) 119.16 -0.000156 0.17 119.34
212. A(C 5,C 32,C 33) 119.97 0.000003 -0.10 119.87
213. A(C 5,C 32,C 31) 120.72 0.000147 -0.17 120.56
214. A(C 28,C 33,C 32) 114.62 0.000132 0.02 114.64
215. A(C 2,C 33,C 32) 111.20 -0.000063 0.11 111.31
216. A(C 2,C 33,C 28) 112.37 0.000001 0.11 112.48
217. A(C 32,C 33,H 70) 106.13 -0.000035 -0.03 106.10
218. A(C 28,C 33,H 70) 104.69 -0.000113 0.04 104.73
219. A(C 2,C 33,H 70) 107.13 0.000072 -0.31 106.83
220. A(C 35,C 34,C 36) 120.00 0.000127 -0.04 119.97
221. A(C 31,C 34,C 36) 120.58 -0.000034 -0.06 120.52
222. A(C 31,C 34,C 35) 119.41 -0.000093 0.09 119.51
223. A(C 10,C 35,C 34) 118.62 -0.000183 0.06 118.68
224. A(C 6,C 35,C 34) 119.29 0.000158 -0.12 119.18
225. A(C 6,C 35,C 10) 122.08 0.000026 0.06 122.14
226. A(C 37,C 36,C 41) 120.30 0.000082 -0.04 120.26
227. A(C 34,C 36,C 41) 119.59 -0.000050 0.06 119.65
228. A(C 34,C 36,C 37) 120.10 -0.000033 -0.02 120.09
229. A(C 36,C 37,C 38) 119.57 -0.000015 0.01 119.58
230. A(C 11,C 37,C 38) 120.98 0.000136 -0.06 120.92
231. A(C 11,C 37,C 36) 119.29 -0.000123 0.04 119.33
232. A(C 37,C 38,C 39) 119.83 -0.000006 0.00 119.84
233. A(C 14,C 38,C 39) 118.99 0.000072 0.00 118.99
234. A(C 14,C 38,C 37) 121.17 -0.000067 -0.00 121.16
235. A(C 38,C 39,C 40) 119.87 0.000047 -0.03 119.84
236. A(C 17,C 39,C 40) 120.24 -0.000019 0.04 120.28
237. A(C 17,C 39,C 38) 119.87 -0.000029 -0.01 119.86
238. A(C 39,C 40,C 41) 119.88 0.000002 0.00 119.89
239. A(C 20,C 40,C 41) 119.70 -0.000009 0.03 119.74
240. A(C 20,C 40,C 39) 120.39 0.000007 -0.04 120.35
241. A(C 40,C 41,C 42) 120.03 0.000003 0.01 120.04
242. A(C 36,C 41,C 42) 119.63 0.000098 -0.03 119.60
243. A(C 36,C 41,C 40) 120.33 -0.000101 0.02 120.35
244. A(C 30,C 42,C 41) 120.75 0.000052 -0.03 120.73
245. A(C 22,C 42,C 41) 119.38 0.000025 -0.01 119.37
246. A(C 22,C 42,C 30) 119.86 -0.000077 0.04 119.90
247. D(C 2,C 1,C 0,C 27) -2.59 -0.000166 0.73 -1.86
248. D(H 44,C 1,C 0,C 27) -179.28 -0.000248 1.01 -178.27
249. D(H 44,C 1,C 0,H 43) 0.46 -0.000100 0.42 0.89
250. D(C 2,C 1,C 0,H 43) 177.15 -0.000018 0.15 177.30
251. D(C 3,C 2,C 1,H 44) -31.66 0.000255 -1.22 -32.88
252. D(C 33,C 2,C 1,C 0) 31.45 0.000125 -0.76 30.69
253. D(C 33,C 2,C 1,H 44) -151.73 0.000203 -1.02 -152.75
254. D(H 45,C 2,C 1,H 44) 89.31 0.000311 -1.48 87.84
255. D(H 45,C 2,C 1,C 0) -87.52 0.000232 -1.21 -88.73
256. D(C 3,C 2,C 1,C 0) 151.51 0.000177 -0.96 150.55
257. D(H 46,C 3,C 2,C 33) 173.12 -0.000137 0.80 173.92
258. D(C 4,C 3,C 2,C 33) -65.53 -0.000063 0.49 -65.05
259. D(C 4,C 3,C 2,C 1) 172.38 -0.000049 0.71 173.09
260. D(H 47,C 3,C 2,C 33) 54.71 -0.000145 0.85 55.56
261. D(H 46,C 3,C 2,C 1) 51.04 -0.000123 1.02 52.06
262. D(H 47,C 3,C 2,H 45) 172.08 -0.000143 1.23 173.31
263. D(C 4,C 3,C 2,H 45) 51.83 -0.000061 0.87 52.70
264. D(H 47,C 3,C 2,C 1) -67.37 -0.000131 1.07 -66.30
265. D(H 46,C 3,C 2,H 45) -69.51 -0.000135 1.18 -68.33
266. D(H 48,C 4,C 3,C 2) -78.31 0.000197 -0.50 -78.81
267. D(C 5,C 4,C 3,C 2) 41.27 -0.000059 -0.42 40.85
268. D(H 48,C 4,C 3,H 47) 162.19 0.000337 -0.80 161.39
269. D(H 49,C 4,C 3,C 2) 165.15 0.000244 -0.37 164.77
270. D(H 49,C 4,C 3,H 46) -72.45 0.000382 -0.66 -73.10
271. D(H 49,C 4,C 3,H 47) 45.65 0.000383 -0.67 44.98
272. D(C 5,C 4,C 3,H 46) 163.68 0.000080 -0.71 162.97
273. D(C 5,C 4,C 3,H 47) -78.22 0.000081 -0.72 -78.95
274. D(H 48,C 4,C 3,H 46) 44.09 0.000336 -0.78 43.31
275. D(C 6,C 5,C 4,H 48) -69.50 -0.000246 1.10 -68.40
276. D(C 6,C 5,C 4,H 49) 46.95 -0.000246 0.94 47.89
277. D(C 6,C 5,C 4,C 3) 170.17 -0.000074 1.11 171.28
278. D(C 32,C 5,C 4,H 48) 108.69 -0.000085 -0.03 108.66
279. D(C 32,C 5,C 4,H 49) -134.86 -0.000084 -0.20 -135.06
280. D(C 32,C 5,C 4,C 3) -11.64 0.000087 -0.02 -11.66
281. D(C 35,C 6,C 5,C 4) 179.21 -0.000004 0.74 179.95
282. D(C 35,C 6,C 5,C 32) 0.99 -0.000164 1.88 2.87
283. D(C 7,C 6,C 5,C 4) -2.67 0.000041 -0.18 -2.84
284. D(C 7,C 6,C 5,C 32) 179.12 -0.000118 0.96 180.08
285. D(H 51,C 7,C 6,C 35) 80.79 -0.000642 2.40 83.19
286. D(H 50,C 7,C 6,C 5) 21.61 -0.000694 3.11 24.73
287. D(C 8,C 7,C 6,C 35) -37.52 -0.000427 1.77 -35.74
288. D(C 8,C 7,C 6,C 5) 144.29 -0.000473 2.66 146.95
289. D(H 51,C 7,C 6,C 5) -97.40 -0.000689 3.29 -94.11
290. D(H 50,C 7,C 6,C 35) -160.19 -0.000647 2.23 -157.97
291. D(H 53,C 8,C 7,H 51) -173.64 0.000536 -2.19 -175.83
292. D(H 53,C 8,C 7,H 50) 68.36 0.000601 -2.07 66.29
293. D(H 52,C 8,C 7,H 51) 67.22 0.000473 -2.02 65.21
294. D(H 52,C 8,C 7,C 6) -174.62 0.000250 -1.40 -176.02
295. D(H 52,C 8,C 7,H 50) -50.77 0.000538 -1.90 -52.67
296. D(C 9,C 8,C 7,H 51) -54.45 0.000518 -1.92 -56.37
297. D(H 53,C 8,C 7,C 6) -55.48 0.000313 -1.57 -57.05
298. D(C 9,C 8,C 7,H 50) -172.45 0.000583 -1.80 -174.25
299. D(C 9,C 8,C 7,C 6) 63.71 0.000295 -1.31 62.41
300. D(H 55,C 9,C 8,H 53) -55.57 0.000117 -0.08 -55.66
301. D(H 55,C 9,C 8,C 7) -174.85 0.000118 -0.29 -175.14
302. D(H 55,C 9,C 8,H 52) 63.38 0.000122 -0.18 63.20
303. D(H 54,C 9,C 8,H 52) -53.85 0.000146 -0.19 -54.04
304. D(H 54,C 9,C 8,H 53) -172.81 0.000142 -0.09 -172.89
305. D(C 10,C 9,C 8,H 53) 65.30 -0.000007 -0.03 65.26
306. D(H 54,C 9,C 8,C 7) 67.92 0.000142 -0.30 67.62
307. D(C 10,C 9,C 8,H 52) -175.75 -0.000003 -0.14 -175.88
308. D(C 10,C 9,C 8,C 7) -53.98 -0.000007 -0.25 -54.23
309. D(C 11,C 10,C 9,C 8) -160.76 -0.000193 1.04 -159.72
310. D(C 11,C 10,C 9,H 54) 77.45 -0.000299 1.09 78.53
311. D(C 35,C 10,C 9,H 55) 139.21 -0.000184 1.18 140.39
312. D(C 35,C 10,C 9,C 8) 18.45 -0.000205 1.22 19.67
313. D(C 11,C 10,C 9,H 55) -40.00 -0.000173 1.00 -39.00
314. D(C 35,C 10,C 9,H 54) -103.34 -0.000311 1.26 -102.08
315. D(C 37,C 11,C 10,C 35) -6.45 -0.000014 0.33 -6.12
316. D(C 37,C 11,C 10,C 9) 172.75 -0.000027 0.51 173.25
317. D(C 12,C 11,C 10,C 35) 176.25 -0.000105 0.36 176.60
318. D(C 12,C 11,C 10,C 9) -4.56 -0.000118 0.54 -4.02
319. D(H 57,C 12,C 11,C 37) 134.86 -0.000249 1.57 136.43
320. D(H 57,C 12,C 11,C 10) -47.84 -0.000153 1.54 -46.29
321. D(H 56,C 12,C 11,C 37) -110.39 -0.000404 1.80 -108.59
322. D(H 56,C 12,C 11,C 10) 66.91 -0.000308 1.77 68.69
323. D(C 13,C 12,C 11,C 37) 12.69 -0.000367 1.70 14.39
324. D(C 13,C 12,C 11,C 10) -170.00 -0.000271 1.67 -168.33
325. D(H 59,C 13,C 12,H 56) -21.34 0.000761 -3.25 -24.59
326. D(H 58,C 13,C 12,H 57) -21.95 0.000720 -3.21 -25.16
327. D(H 58,C 13,C 12,H 56) -137.45 0.000753 -3.34 -140.79
328. D(H 58,C 13,C 12,C 11) 99.89 0.000683 -3.20 96.69
329. D(H 59,C 13,C 12,C 11) -144.00 0.000692 -3.11 -147.11
330. D(C 14,C 13,C 12,H 57) -143.96 0.000676 -2.99 -146.96
331. D(C 14,C 13,C 12,H 56) 100.54 0.000708 -3.13 97.41
332. D(H 59,C 13,C 12,H 57) 94.16 0.000729 -3.12 91.04
333. D(C 14,C 13,C 12,C 11) -22.13 0.000639 -2.98 -25.11
334. D(C 38,C 14,C 13,H 58) -104.04 -0.000625 2.94 -101.10
335. D(C 38,C 14,C 13,H 59) 141.25 -0.000500 2.75 144.00
336. D(C 15,C 14,C 13,H 58) 74.19 -0.000541 2.45 76.64
337. D(C 15,C 14,C 13,H 59) -40.52 -0.000415 2.26 -38.26
338. D(C 38,C 14,C 13,C 12) 18.95 -0.000568 2.73 21.68
339. D(C 15,C 14,C 13,C 12) -162.82 -0.000484 2.24 -160.58
340. D(H 60,C 15,C 14,C 38) 179.12 -0.000042 0.11 179.23
341. D(H 60,C 15,C 14,C 13) 0.86 -0.000127 0.60 1.46
342. D(C 16,C 15,C 14,C 38) -2.52 -0.000050 0.22 -2.30
343. D(C 16,C 15,C 14,C 13) 179.22 -0.000135 0.71 179.92
344. D(H 61,C 16,C 15,C 14) -176.70 -0.000016 0.02 -176.68
345. D(C 17,C 16,C 15,H 60) -178.61 -0.000070 0.33 -178.28
346. D(C 17,C 16,C 15,C 14) 3.03 -0.000061 0.23 3.26
347. D(H 61,C 16,C 15,H 60) 1.66 -0.000025 0.13 1.79
348. D(C 39,C 17,C 16,H 61) -179.35 0.000037 -0.14 -179.49
349. D(C 39,C 17,C 16,C 15) 0.92 0.000082 -0.34 0.58
350. D(C 18,C 17,C 16,H 61) 4.14 0.000037 -0.15 3.99
351. D(C 18,C 17,C 16,C 15) -175.59 0.000083 -0.35 -175.94
352. D(H 63,C 18,C 17,C 39) 159.83 -0.000038 0.24 160.06
353. D(H 62,C 18,C 17,C 39) -82.73 -0.000073 0.28 -82.45
354. D(H 62,C 18,C 17,C 16) 93.79 -0.000074 0.29 94.08
355. D(H 63,C 18,C 17,C 16) -23.66 -0.000039 0.25 -23.41
356. D(C 19,C 18,C 17,C 39) 37.05 -0.000063 0.26 37.31
357. D(C 19,C 18,C 17,C 16) -146.44 -0.000064 0.28 -146.16
358. D(H 65,C 19,C 18,H 63) 63.71 0.000074 -0.31 63.41
359. D(H 65,C 19,C 18,C 17) -173.63 0.000104 -0.32 -173.95
360. D(H 64,C 19,C 18,H 63) -54.49 0.000072 -0.32 -54.81
361. D(H 64,C 19,C 18,H 62) -172.57 0.000078 -0.36 -172.93
362. D(H 64,C 19,C 18,C 17) 68.16 0.000102 -0.33 67.83
363. D(C 20,C 19,C 18,H 63) -173.48 0.000065 -0.24 -173.72
364. D(H 65,C 19,C 18,H 62) -54.37 0.000080 -0.35 -54.71
365. D(C 20,C 19,C 18,H 62) 68.44 0.000071 -0.27 68.17
366. D(C 20,C 19,C 18,C 17) -50.82 0.000095 -0.25 -51.07
367. D(C 40,C 20,C 19,H 65) 161.44 -0.000067 0.11 161.55
368. D(C 40,C 20,C 19,H 64) -81.06 -0.000068 0.10 -80.96
369. D(C 40,C 20,C 19,C 18) 38.50 -0.000017 0.02 38.52
370. D(C 21,C 20,C 19,H 65) -21.68 -0.000039 -0.04 -21.72
371. D(C 21,C 20,C 19,H 64) 95.82 -0.000040 -0.04 95.77
372. D(C 21,C 20,C 19,C 18) -144.63 0.000010 -0.13 -144.75
373. D(C 22,C 21,C 20,C 19) -173.76 -0.000012 0.14 -173.62
374. D(H 66,C 21,C 20,C 40) -178.38 0.000023 -0.09 -178.47
375. D(H 66,C 21,C 20,C 19) 4.80 -0.000006 0.06 4.86
376. D(C 22,C 21,C 20,C 40) 3.06 0.000017 -0.01 3.05
377. D(C 42,C 22,C 21,H 66) -174.52 0.000048 -0.29 -174.80
378. D(C 42,C 22,C 21,C 20) 4.07 0.000053 -0.36 3.70
379. D(C 23,C 22,C 21,H 66) 4.53 0.000072 -0.46 4.07
380. D(C 23,C 22,C 21,C 20) -176.88 0.000077 -0.54 -177.42
381. D(H 67,C 23,C 22,C 42) -177.91 0.000007 -0.04 -177.95
382. D(H 67,C 23,C 22,C 21) 3.05 -0.000017 0.14 3.19
383. D(C 24,C 23,C 22,C 42) 2.56 0.000024 -0.00 2.56
384. D(C 24,C 23,C 22,C 21) -176.48 0.000000 0.18 -176.30
385. D(C 29,C 24,C 23,H 67) -176.85 0.000085 -0.41 -177.26
386. D(C 29,C 24,C 23,C 22) 2.68 0.000068 -0.45 2.23
387. D(C 25,C 24,C 23,H 67) 1.34 0.000075 -0.48 0.86
388. D(C 25,C 24,C 23,C 22) -179.14 0.000057 -0.52 -179.66
389. D(H 68,C 25,C 24,C 29) -179.63 0.000013 0.02 -179.61
390. D(H 68,C 25,C 24,C 23) 2.18 0.000022 0.09 2.27
391. D(C 26,C 25,C 24,C 29) 0.95 0.000046 -0.04 0.91
392. D(C 26,C 25,C 24,C 23) -177.24 0.000055 0.03 -177.21
393. D(H 69,C 26,C 25,H 68) 0.78 0.000020 -0.17 0.61
394. D(H 69,C 26,C 25,C 24) -179.81 -0.000013 -0.11 -179.92
395. D(C 27,C 26,C 25,H 68) -178.19 0.000046 -0.26 -178.45
396. D(C 27,C 26,C 25,C 24) 1.22 0.000013 -0.20 1.02
397. D(C 28,C 27,C 26,H 69) 179.29 -0.000023 0.08 179.37
398. D(C 28,C 27,C 26,C 25) -1.72 -0.000050 0.17 -1.55
399. D(C 0,C 27,C 26,H 69) -3.02 -0.000198 0.80 -2.22
400. D(C 0,C 27,C 26,C 25) 175.97 -0.000225 0.89 176.86
401. D(C 28,C 27,C 0,H 43) 168.25 -0.000112 0.47 168.73
402. D(C 28,C 27,C 0,C 1) -11.99 0.000031 -0.09 -12.08
403. D(C 26,C 27,C 0,H 43) -9.44 0.000061 -0.24 -9.68
404. D(C 26,C 27,C 0,C 1) 170.31 0.000204 -0.80 169.51
405. D(C 33,C 28,C 27,C 26) 172.22 -0.000038 0.18 172.40
406. D(C 33,C 28,C 27,C 0) -5.52 0.000130 -0.52 -6.05
407. D(C 29,C 28,C 27,C 26) 0.01 0.000026 0.10 0.11
408. D(C 29,C 28,C 27,C 0) -177.73 0.000194 -0.60 -178.33
409. D(C 30,C 29,C 28,C 33) 10.73 0.000081 -0.57 10.16
410. D(C 30,C 29,C 28,C 27) -177.08 0.000029 -0.51 -177.59
411. D(C 24,C 29,C 28,C 33) -170.06 0.000087 -0.40 -170.45
412. D(C 24,C 29,C 28,C 27) 2.13 0.000035 -0.33 1.80
413. D(C 30,C 29,C 24,C 25) 176.62 -0.000065 0.47 177.10
414. D(C 30,C 29,C 24,C 23) -5.13 -0.000072 0.41 -4.72
415. D(C 28,C 29,C 24,C 25) -2.59 -0.000070 0.30 -2.29
416. D(C 28,C 29,C 24,C 23) 175.66 -0.000077 0.23 175.89
417. D(C 42,C 30,C 29,C 28) -178.51 -0.000006 0.26 -178.25
418. D(C 42,C 30,C 29,C 24) 2.28 -0.000012 0.09 2.37
419. D(C 31,C 30,C 29,C 28) 5.69 0.000041 -0.13 5.56
420. D(C 31,C 30,C 29,C 24) -173.51 0.000034 -0.30 -173.82
421. D(C 34,C 31,C 30,C 42) -4.00 -0.000059 0.35 -3.65
422. D(C 34,C 31,C 30,C 29) 171.78 -0.000099 0.74 172.52
423. D(C 32,C 31,C 30,C 42) 177.53 -0.000055 0.14 177.66
424. D(C 32,C 31,C 30,C 29) -6.69 -0.000095 0.53 -6.16
425. D(C 33,C 32,C 31,C 34) 172.75 0.000043 -0.42 172.33
426. D(C 33,C 32,C 31,C 30) -8.79 0.000040 -0.21 -9.00
427. D(C 5,C 32,C 31,C 34) -2.86 0.000128 0.05 -2.81
428. D(C 5,C 32,C 31,C 30) 175.60 0.000126 0.27 175.87
429. D(C 33,C 32,C 5,C 6) -174.99 0.000070 -0.61 -175.60
430. D(C 33,C 32,C 5,C 4) 6.83 -0.000097 0.54 7.36
431. D(C 31,C 32,C 5,C 6) 0.59 -0.000023 -1.07 -0.48
432. D(C 31,C 32,C 5,C 4) -177.60 -0.000190 0.07 -177.52
433. D(H 70,C 33,C 32,C 5) 84.40 0.000126 -0.97 83.43
434. D(C 28,C 33,C 32,C 31) 23.76 0.000113 -0.48 23.29
435. D(C 28,C 33,C 32,C 5) -160.59 0.000035 -0.93 -161.52
436. D(C 2,C 33,C 32,C 5) -31.78 0.000093 -0.64 -32.42
437. D(H 70,C 33,C 28,C 29) 91.04 -0.000239 0.89 91.93
438. D(H 70,C 33,C 28,C 27) -81.28 -0.000167 0.81 -80.48
439. D(C 32,C 33,C 28,C 29) -24.81 -0.000191 0.89 -23.92
440. D(C 32,C 33,C 28,C 27) 162.87 -0.000119 0.81 163.68
441. D(C 2,C 33,C 28,C 29) -153.03 -0.000219 0.60 -152.44
442. D(C 2,C 33,C 28,C 27) 34.64 -0.000147 0.52 35.16
443. D(H 70,C 33,C 2,H 45) -172.48 -0.000084 0.28 -172.20
444. D(H 70,C 33,C 2,C 3) -55.12 0.000045 0.32 -54.80
445. D(H 70,C 33,C 2,C 1) 69.02 -0.000047 0.03 69.05
446. D(C 32,C 33,C 2,H 45) -56.92 -0.000117 0.12 -56.80
447. D(C 32,C 33,C 2,C 3) 60.44 0.000011 0.16 60.60
448. D(C 2,C 33,C 32,C 31) 152.58 0.000171 -0.19 152.39
449. D(C 32,C 33,C 2,C 1) -175.42 -0.000081 -0.12 -175.55
450. D(C 28,C 33,C 2,H 45) 73.08 0.000010 0.36 73.43
451. D(C 28,C 33,C 2,C 3) -169.56 0.000139 0.40 -169.16
452. D(H 70,C 33,C 32,C 31) -91.25 0.000204 -0.52 -91.77
453. D(C 28,C 33,C 2,C 1) -45.42 0.000047 0.11 -45.31
454. D(C 36,C 34,C 31,C 32) -175.45 -0.000042 0.19 -175.25
455. D(C 36,C 34,C 31,C 30) 6.07 -0.000040 -0.02 6.05
456. D(C 35,C 34,C 31,C 32) 3.54 -0.000053 0.17 3.71
457. D(C 35,C 34,C 31,C 30) -174.94 -0.000051 -0.05 -174.99
458. D(C 10,C 35,C 34,C 31) 178.23 -0.000196 0.63 178.86
459. D(C 6,C 35,C 34,C 36) 177.01 -0.000149 0.60 177.61
460. D(C 6,C 35,C 34,C 31) -1.99 -0.000136 0.63 -1.36
461. D(C 34,C 35,C 10,C 11) 7.88 0.000171 -0.63 7.25
462. D(C 34,C 35,C 10,C 9) -171.32 0.000184 -0.81 -172.13
463. D(C 6,C 35,C 10,C 11) -171.90 0.000109 -0.62 -172.52
464. D(C 6,C 35,C 10,C 9) 8.90 0.000122 -0.80 8.10
465. D(C 34,C 35,C 6,C 7) -178.48 0.000193 -0.79 -179.27
466. D(C 34,C 35,C 6,C 5) -0.27 0.000243 -1.68 -1.95
467. D(C 10,C 35,C 6,C 7) 1.29 0.000254 -0.80 0.50
468. D(C 10,C 35,C 34,C 36) -2.77 -0.000209 0.61 -2.17
469. D(C 10,C 35,C 6,C 5) 179.50 0.000305 -1.68 177.82
470. D(C 41,C 36,C 34,C 35) 177.56 0.000142 -0.34 177.21
471. D(C 41,C 36,C 34,C 31) -3.46 0.000129 -0.37 -3.83
472. D(C 37,C 36,C 34,C 35) -3.70 0.000093 -0.29 -3.99
473. D(C 37,C 36,C 34,C 31) 175.29 0.000080 -0.31 174.97
474. D(C 38,C 37,C 36,C 34) -179.39 0.000053 -0.11 -179.49
475. D(C 11,C 37,C 36,C 41) -176.03 0.000024 0.03 -176.00
476. D(C 11,C 37,C 36,C 34) 5.23 0.000075 -0.02 5.21
477. D(C 38,C 37,C 11,C 12) 1.76 0.000001 0.07 1.83
478. D(C 38,C 37,C 11,C 10) -175.48 -0.000093 0.09 -175.39
479. D(C 36,C 37,C 11,C 12) 177.08 -0.000028 -0.02 177.06
480. D(C 38,C 37,C 36,C 41) -0.65 0.000002 -0.05 -0.70
481. D(C 36,C 37,C 11,C 10) -0.17 -0.000122 0.00 -0.16
482. D(C 39,C 38,C 37,C 36) -2.71 0.000111 -0.37 -3.08
483. D(C 39,C 38,C 37,C 11) 172.60 0.000076 -0.45 172.14
484. D(C 14,C 38,C 37,C 36) 178.55 0.000119 -0.39 178.16
485. D(C 14,C 38,C 37,C 11) -6.15 0.000085 -0.47 -6.62
486. D(C 39,C 38,C 14,C 15) -1.84 0.000131 -0.54 -2.38
487. D(C 39,C 38,C 14,C 13) 176.37 0.000213 -1.03 175.34
488. D(C 37,C 38,C 14,C 15) 176.91 0.000122 -0.52 176.39
489. D(C 37,C 38,C 14,C 13) -4.88 0.000204 -1.02 -5.89
490. D(C 40,C 39,C 38,C 14) -175.70 -0.000144 0.52 -175.18
491. D(C 17,C 39,C 38,C 37) -173.06 -0.000098 0.40 -172.65
492. D(C 17,C 39,C 38,C 14) 5.72 -0.000108 0.42 6.14
493. D(C 40,C 39,C 17,C 18) -7.28 0.000034 -0.07 -7.35
494. D(C 40,C 39,C 17,C 16) 176.15 0.000038 -0.08 176.07
495. D(C 38,C 39,C 17,C 18) 171.30 -0.000000 0.03 171.33
496. D(C 40,C 39,C 38,C 37) 5.53 -0.000133 0.50 6.03
497. D(C 38,C 39,C 17,C 16) -5.27 0.000003 0.02 -5.25
498. D(C 41,C 40,C 20,C 21) -7.39 -0.000056 0.28 -7.11
499. D(C 41,C 40,C 20,C 19) 169.53 -0.000031 0.14 169.67
500. D(C 39,C 40,C 20,C 21) 174.22 -0.000081 0.36 174.57
501. D(C 39,C 40,C 20,C 19) -8.86 -0.000057 0.22 -8.65
502. D(C 41,C 40,C 39,C 38) -5.02 0.000045 -0.21 -5.24
503. D(C 41,C 40,C 39,C 17) 173.56 0.000009 -0.11 173.45
504. D(C 20,C 40,C 39,C 38) 173.37 0.000070 -0.29 173.08
505. D(C 20,C 40,C 39,C 17) -8.05 0.000034 -0.19 -8.24
506. D(C 42,C 41,C 40,C 39) -177.17 0.000045 -0.24 -177.41
507. D(C 42,C 41,C 40,C 20) 4.44 0.000019 -0.16 4.27
508. D(C 36,C 41,C 40,C 39) 1.67 0.000067 -0.21 1.46
509. D(C 36,C 41,C 40,C 20) -176.73 0.000042 -0.13 -176.87
510. D(C 42,C 41,C 36,C 37) -180.00 -0.000071 0.37 -179.62
511. D(C 42,C 41,C 36,C 34) -1.25 -0.000122 0.43 -0.82
512. D(C 40,C 41,C 36,C 37) 1.17 -0.000092 0.34 1.51
513. D(C 40,C 41,C 36,C 34) 179.91 -0.000143 0.40 180.31
514. D(C 30,C 42,C 41,C 36) 3.31 0.000027 -0.10 3.21
515. D(C 22,C 42,C 41,C 40) 2.69 0.000053 -0.21 2.47
516. D(C 22,C 42,C 41,C 36) -176.15 0.000034 -0.24 -176.40
517. D(C 41,C 42,C 30,C 31) -0.67 0.000065 -0.30 -0.97
518. D(C 41,C 42,C 30,C 29) -176.48 0.000107 -0.68 -177.17
519. D(C 22,C 42,C 30,C 31) 178.79 0.000059 -0.15 178.64
520. D(C 22,C 42,C 30,C 29) 2.98 0.000101 -0.54 2.44
521. D(C 41,C 42,C 22,C 23) 174.03 -0.000112 0.65 174.68
522. D(C 41,C 42,C 22,C 21) -6.90 -0.000089 0.47 -6.42
523. D(C 30,C 42,C 22,C 23) -5.44 -0.000107 0.50 -4.93
524. D(C 30,C 42,C 41,C 40) -177.85 0.000047 -0.07 -177.92
525. D(C 30,C 42,C 22,C 21) 173.63 -0.000083 0.33 173.96
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 58 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.935844 -2.509135 4.521600
C 5.819832 -2.081976 3.265722
C 6.945018 -1.368646 2.575471
C 6.962803 -1.576214 1.066713
C 8.027311 -0.684021 0.433682
C 9.327897 -0.593603 1.200425
C 10.414402 0.042818 0.616187
C 10.345543 0.587486 -0.782914
C 11.206639 1.836607 -0.887399
C 12.654193 1.466378 -0.608282
C 12.792788 0.755558 0.710660
C 14.014551 0.707673 1.339862
C 15.210216 1.296187 0.639269
C 16.575950 0.975420 1.247231
C 16.561142 0.648727 2.710062
C 17.731956 0.743092 3.427829
C 17.764820 0.450732 4.789149
C 16.638678 -0.003558 5.431673
C 16.630030 -0.237761 6.913967
C 15.733666 -1.414919 7.275182
C 14.375958 -1.268370 6.654209
C 13.253462 -1.689402 7.292772
C 11.982475 -1.676292 6.658429
C 10.828348 -2.056328 7.326409
C 9.595787 -2.112942 6.672423
C 8.404434 -2.490928 7.335510
C 7.227213 -2.591057 6.657080
C 7.168877 -2.340865 5.269348
C 8.317102 -1.958657 4.600113
C 9.537865 -1.818723 5.280513
C 10.697696 -1.378157 4.598884
C 10.616416 -0.952864 3.225762
C 9.429310 -1.086321 2.506908
C 8.290191 -1.861569 3.104691
C 11.750565 -0.368194 2.614089
C 11.645506 0.148081 1.301454
C 12.991932 -0.317047 3.298349
C 14.136030 0.168485 2.645296
C 15.387291 0.205166 3.343740
C 15.446895 -0.184978 4.700846
C 14.290314 -0.735571 5.333634
C 13.076192 -0.785153 4.643476
C 11.910138 -1.281636 5.289010
H 5.108240 -2.984178 5.029481
H 4.892888 -2.183074 2.719330
H 6.846220 -0.291735 2.782680
H 5.990061 -1.345221 0.626358
H 7.180332 -2.626968 0.858313
H 7.624370 0.333642 0.363472
H 8.219050 -1.029636 -0.584278
H 9.323360 0.815271 -1.078981
H 10.733094 -0.170213 -1.473835
H 11.112567 2.285262 -1.878396
H 10.872502 2.569141 -0.148829
H 13.035468 0.831002 -1.415742
H 13.260141 2.375267 -0.597384
H 15.082500 2.384123 0.601435
H 15.202502 0.945035 -0.396082
H 17.024600 0.127061 0.718460
H 17.243517 1.826920 1.090784
H 18.634900 1.072801 2.933049
H 18.684093 0.584202 5.341797
H 16.249387 0.666909 7.402597
H 17.646197 -0.406237 7.276268
H 16.184692 -2.337646 6.891723
H 15.646828 -1.513689 8.358994
H 13.313183 -2.070647 8.303137
H 10.883165 -2.322546 8.372977
H 8.450136 -2.707462 8.393360
H 6.320934 -2.879248 7.171201
H 8.410485 -2.905169 2.752476
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.217120 -4.741578 8.544586
1 C 6.0000 0 12.011 10.997888 -3.934364 6.171321
2 C 6.0000 0 12.011 13.124182 -2.586365 4.866935
3 C 6.0000 0 12.011 13.157791 -2.978614 2.015796
4 C 6.0000 0 12.011 15.169419 -1.292612 0.819541
5 C 6.0000 0 12.011 17.627172 -1.121748 2.268475
6 C 6.0000 0 12.011 19.680368 0.080914 1.164424
7 C 6.0000 0 12.011 19.550243 1.110188 -1.479493
8 C 6.0000 0 12.011 21.177479 3.470684 -1.676941
9 C 6.0000 0 12.011 23.912959 2.771052 -1.149486
10 C 6.0000 0 12.011 24.174866 1.427797 1.342952
11 C 6.0000 0 12.011 26.483664 1.337308 2.531973
12 C 6.0000 0 12.011 28.743142 2.449438 1.208044
13 C 6.0000 0 12.011 31.324006 1.843277 2.356926
14 C 6.0000 0 12.011 31.296022 1.225916 5.121275
15 C 6.0000 0 12.011 33.508540 1.404241 6.477658
16 C 6.0000 0 12.011 33.570644 0.851760 9.050180
17 C 6.0000 0 12.011 31.442545 -0.006724 10.264375
18 C 6.0000 0 12.011 31.426202 -0.449304 13.065505
19 C 6.0000 0 12.011 29.732319 -2.673809 13.748101
20 C 6.0000 0 12.011 27.166623 -2.396871 12.574632
21 C 6.0000 0 12.011 25.045414 -3.192507 13.781342
22 C 6.0000 0 12.011 22.643596 -3.167734 12.582607
23 C 6.0000 0 12.011 20.462613 -3.885897 13.844907
24 C 6.0000 0 12.011 18.133410 -3.992881 12.609053
25 C 6.0000 0 12.011 15.882079 -4.707172 13.862105
26 C 6.0000 0 12.011 13.657454 -4.896389 12.580059
27 C 6.0000 0 12.011 13.547214 -4.423594 9.957624
28 C 6.0000 0 12.011 15.717045 -3.701326 8.692954
29 C 6.0000 0 12.011 18.023953 -3.436888 9.978724
30 C 6.0000 0 12.011 20.215715 -2.604340 8.690631
31 C 6.0000 0 12.011 20.062119 -1.800652 6.095806
32 C 6.0000 0 12.011 17.818814 -2.052850 4.737369
33 C 6.0000 0 12.011 15.666190 -3.517855 5.867017
34 C 6.0000 0 12.011 22.205350 -0.695785 4.939911
35 C 6.0000 0 12.011 22.006817 0.279833 2.459392
36 C 6.0000 0 12.011 24.551194 -0.599132 6.232976
37 C 6.0000 0 12.011 26.713226 0.318391 4.998884
38 C 6.0000 0 12.011 29.077765 0.387708 6.318753
39 C 6.0000 0 12.011 29.190401 -0.349557 8.883311
40 C 6.0000 0 12.011 27.004781 -1.390027 10.079107
41 C 6.0000 0 12.011 24.710421 -1.483725 8.774899
42 C 6.0000 0 12.011 22.506900 -2.421941 9.994781
43 H 1.0000 0 1.008 9.653175 -5.639279 9.504341
44 H 1.0000 0 1.008 9.246218 -4.125413 5.138789
45 H 1.0000 0 1.008 12.937481 -0.551299 5.258502
46 H 1.0000 0 1.008 11.319575 -2.542098 1.183645
47 H 1.0000 0 1.008 13.568860 -4.964249 1.621976
48 H 1.0000 0 1.008 14.407970 0.630493 0.686863
49 H 1.0000 0 1.008 15.531753 -1.945731 -1.104125
50 H 1.0000 0 1.008 17.618598 1.540638 -2.038978
51 H 1.0000 0 1.008 20.282608 -0.321656 -2.785144
52 H 1.0000 0 1.008 20.999709 4.318519 -3.549653
53 H 1.0000 0 1.008 20.546051 4.854973 -0.281246
54 H 1.0000 0 1.008 24.633465 1.570366 -2.675364
55 H 1.0000 0 1.008 25.058034 4.488603 -1.128893
56 H 1.0000 0 1.008 28.501794 4.505340 1.136547
57 H 1.0000 0 1.008 28.728565 1.785858 -0.748486
58 H 1.0000 0 1.008 32.171832 0.240111 1.357692
59 H 1.0000 0 1.008 32.585526 3.452378 2.061283
60 H 1.0000 0 1.008 35.214857 2.027300 5.542660
61 H 1.0000 0 1.008 35.307818 1.103981 10.094533
62 H 1.0000 0 1.008 30.706892 1.260275 13.988880
63 H 1.0000 0 1.008 33.346479 -0.767676 13.750153
64 H 1.0000 0 1.008 30.584635 -4.417511 13.023470
65 H 1.0000 0 1.008 29.568220 -2.860458 15.796209
66 H 1.0000 0 1.008 25.158270 -3.912955 15.690656
67 H 1.0000 0 1.008 20.566201 -4.388977 15.822633
68 H 1.0000 0 1.008 15.968443 -5.116361 15.861151
69 H 1.0000 0 1.008 11.944835 -5.440990 13.551606
70 H 1.0000 0 1.008 15.893514 -5.489973 5.201427
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:41:59.274
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.75541352170386
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5116245 -0.108512E+03 0.868E-02 1.50 0.0 T
2 -108.5116254 -0.909414E-06 0.511E-02 1.50 1.0 T
3 -108.5116236 0.175909E-05 0.502E-03 1.50 2.4 T
4 -108.5116258 -0.212771E-05 0.146E-03 1.50 8.1 T
5 -108.5116259 -0.931822E-07 0.778E-04 1.50 15.3 T
6 -108.5116259 -0.122283E-07 0.348E-04 1.50 34.1 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6499499 -17.6860
... ... ... ...
94 2.0000 -0.3839100 -10.4467
95 2.0000 -0.3826124 -10.4114
96 2.0000 -0.3820612 -10.3964
97 2.0000 -0.3731020 -10.1526
98 2.0000 -0.3669596 -9.9855
99 2.0000 -0.3626515 -9.8682
100 2.0000 -0.3343892 -9.0992 (HOMO)
101 -0.2791619 -7.5964 (LUMO)
102 -0.2452524 -6.6737
103 -0.2391937 -6.5088
104 -0.2280996 -6.2069
105 -0.2188371 -5.9549
... ... ...
200 0.7615103 20.7218
-------------------------------------------------------------
HL-Gap 0.0552273 Eh 1.5028 eV
Fermi-level -0.3067756 Eh -8.3478 eV
SCC (total) 0 d, 0 h, 0 min, 0.138 sec
SCC setup ... 0 min, 0.001 sec ( 0.449%)
Dispersion ... 0 min, 0.002 sec ( 1.135%)
classical contributions ... 0 min, 0.000 sec ( 0.250%)
integral evaluation ... 0 min, 0.023 sec ( 16.533%)
iterations ... 0 min, 0.038 sec ( 27.710%)
molecular gradient ... 0 min, 0.074 sec ( 53.323%)
printout ... 0 min, 0.001 sec ( 0.589%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.580471954915 Eh ::
:: gradient norm 0.005201564807 Eh/a0 ::
:: HOMO-LUMO gap 1.502811456459 eV ::
::.................................................::
:: SCC energy -108.511625874740 Eh ::
:: -> isotropic ES 0.005596243677 Eh ::
:: -> anisotropic ES 0.012058327684 Eh ::
:: -> anisotropic XC 0.046695993194 Eh ::
:: -> dispersion -0.113042621706 Eh ::
:: repulsion energy 1.931454870274 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.580471954915 Eh |
| GRADIENT NORM 0.005201564807 Eh/α |
| HOMO-LUMO GAP 1.502811456459 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:41:59.441
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.167 sec
* cpu-time: 0 d, 0 h, 0 min, 0.166 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.139 sec
* cpu-time: 0 d, 0 h, 0 min, 0.138 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.580471954920
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.580471955 Eh
Current gradient norm .... 0.005201565 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 .... 0.800513043
Lowest eigenvalues of augmented Hessian:
-0.002410721 0.004138167 0.006537911 0.014118876 0.015364291
Length of the computed step .... 0.748664045
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.002411
iter: 1 x= -0.004181 g= 265.751125 f(x)= 0.470498
iter: 2 x= -0.006212 g= 92.731828 f(x)= 0.188293
iter: 3 x= -0.007908 g= 38.608010 f(x)= 0.065508
iter: 4 x= -0.008653 g= 21.713217 f(x)= 0.016157
iter: 5 x= -0.008749 g= 17.404812 f(x)= 0.001682
iter: 6 x= -0.008751 g= 16.931773 f(x)= 0.000023
iter: 7 x= -0.008751 g= 16.925248 f(x)= 0.000000
iter: 8 x= -0.008751 g= 16.925246 f(x)= 0.000000
The output lambda is .... -0.008751 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0402131074 RMS(Int)= 0.4742290965
Iter 1: RMS(Cart)= 0.0007299417 RMS(Int)= 0.0003283177
Iter 2: RMS(Cart)= 0.0000336440 RMS(Int)= 0.0000176228
Iter 3: RMS(Cart)= 0.0000017315 RMS(Int)= 0.0000009254
Iter 4: RMS(Cart)= 0.0000000905 RMS(Int)= 0.0000000549
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010111309 0.0000050000 NO
RMS gradient 0.0001635818 0.0001000000 NO
MAX gradient 0.0007696014 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0657145816 0.0040000000 NO
........................................................
Max(Bonds) 0.0009 Max(Angles) 0.42
Max(Dihed) 3.77 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) 1.3316 -0.000036 -0.0001 1.3315
2. B(C 2,C 1) 1.5004 0.000032 -0.0001 1.5003
3. B(C 3,C 2) 1.5231 -0.000038 0.0004 1.5234
4. B(C 4,C 3) 1.5264 -0.000101 0.0002 1.5266
5. B(C 5,C 4) 1.5125 0.000191 -0.0004 1.5121
6. B(C 6,C 5) 1.3881 -0.000240 0.0006 1.3888
7. B(C 7,C 6) 1.5030 0.000200 -0.0001 1.5029
8. B(C 8,C 7) 1.5208 0.000065 -0.0003 1.5204
9. B(C 9,C 8) 1.5200 -0.000115 -0.0001 1.5199
10. B(C 10,C 9) 1.5047 -0.000192 -0.0003 1.5044
11. B(C 11,C 10) 1.3751 0.000033 0.0002 1.3753
12. B(C 12,C 11) 1.5056 0.000020 0.0002 1.5058
13. B(C 13,C 12) 1.5290 0.000140 -0.0009 1.5281
14. B(C 14,C 13) 1.4989 -0.000001 -0.0003 1.4987
15. B(C 15,C 14) 1.3766 0.000115 -0.0002 1.3764
16. B(C 16,C 15) 1.3927 0.000018 0.0003 1.3930
17. B(C 17,C 16) 1.3738 0.000132 -0.0000 1.3738
18. B(C 18,C 17) 1.5007 -0.000005 0.0000 1.5008
19. B(C 19,C 18) 1.5230 -0.000007 0.0001 1.5231
20. B(C 20,C 19) 1.5002 0.000027 0.0000 1.5002
21. B(C 21,C 20) 1.3583 0.000071 0.0000 1.3584
22. B(C 22,C 21) 1.4206 0.000021 -0.0000 1.4205
23. B(C 23,C 22) 1.3866 -0.000035 0.0001 1.3867
24. B(C 24,C 23) 1.3965 -0.000036 -0.0000 1.3964
25. B(C 25,C 24) 1.4149 0.000026 -0.0001 1.4148
26. B(C 26,C 25) 1.3624 -0.000050 -0.0000 1.3624
27. B(C 27,C 26) 1.4113 -0.000005 -0.0001 1.4112
28. B(C 27,C 0) 1.4518 0.000076 -0.0002 1.4516
29. B(C 28,C 27) 1.3829 -0.000020 0.0001 1.3830
30. B(C 29,C 28) 1.4046 0.000111 -0.0002 1.4043
31. B(C 29,C 24) 1.4238 0.000006 0.0002 1.4241
32. B(C 30,C 29) 1.4156 -0.000005 -0.0001 1.4155
33. B(C 31,C 30) 1.4398 0.000147 -0.0002 1.4396
34. B(C 32,C 31) 1.3942 0.000014 0.0001 1.3943
35. B(C 32,C 5) 1.4000 0.000402 -0.0003 1.3997
36. B(C 33,C 32) 1.5020 -0.000018 -0.0004 1.5016
37. B(C 33,C 28) 1.4988 -0.000082 0.0004 1.4992
38. B(C 33,C 2) 1.5273 -0.000087 0.0003 1.5276
39. B(C 34,C 31) 1.4150 -0.000168 -0.0002 1.4148
40. B(C 35,C 34) 1.4144 -0.000015 0.0005 1.4150
41. B(C 35,C 10) 1.4263 -0.000077 -0.0004 1.4259
42. B(C 35,C 6) 1.4129 0.000386 -0.0000 1.4129
43. B(C 36,C 34) 1.4184 0.000112 -0.0003 1.4181
44. B(C 37,C 36) 1.4040 -0.000016 -0.0002 1.4038
45. B(C 37,C 11) 1.4176 -0.000035 -0.0002 1.4174
46. B(C 38,C 37) 1.4335 -0.000001 0.0001 1.4336
47. B(C 38,C 14) 1.4058 -0.000212 0.0001 1.4059
48. B(C 39,C 38) 1.4133 -0.000074 -0.0004 1.4130
49. B(C 39,C 17) 1.4097 -0.000118 -0.0000 1.4097
50. B(C 40,C 39) 1.4287 -0.000049 0.0001 1.4288
51. B(C 40,C 20) 1.4266 -0.000043 -0.0001 1.4264
52. B(C 41,C 40) 1.3975 0.000024 -0.0001 1.3973
53. B(C 41,C 36) 1.4267 -0.000044 0.0001 1.4269
54. B(C 42,C 41) 1.4223 -0.000139 0.0001 1.4224
55. B(C 42,C 30) 1.3984 -0.000015 0.0001 1.3986
56. B(C 42,C 22) 1.4270 0.000048 -0.0001 1.4269
57. B(H 43,C 0) 1.0810 -0.000006 0.0000 1.0810
58. B(H 44,C 1) 1.0807 0.000005 0.0001 1.0808
59. B(H 45,C 2) 1.1011 -0.000047 0.0000 1.1011
60. B(H 46,C 3) 1.0925 0.000001 0.0001 1.0926
61. B(H 47,C 3) 1.0931 0.000011 -0.0002 1.0929
62. B(H 48,C 4) 1.0968 0.000031 -0.0001 1.0966
63. B(H 49,C 4) 1.0920 -0.000085 0.0004 1.0924
64. B(H 50,C 7) 1.0883 -0.000091 0.0007 1.0890
65. B(H 51,C 7) 1.0962 0.000005 -0.0001 1.0961
66. B(H 52,C 8) 1.0919 0.000005 0.0001 1.0920
67. B(H 53,C 8) 1.0926 -0.000017 0.0000 1.0926
68. B(H 54,C 9) 1.0959 -0.000018 0.0001 1.0960
69. B(H 55,C 9) 1.0924 0.000067 -0.0003 1.0921
70. B(H 56,C 12) 1.0961 -0.000029 0.0002 1.0963
71. B(H 57,C 12) 1.0933 0.000049 -0.0003 1.0930
72. B(H 58,C 13) 1.0957 -0.000028 0.0002 1.0959
73. B(H 59,C 13) 1.0932 0.000017 -0.0001 1.0931
74. B(H 60,C 15) 1.0811 -0.000001 -0.0000 1.0811
75. B(H 61,C 16) 1.0809 -0.000002 0.0000 1.0809
76. B(H 62,C 18) 1.0964 0.000010 -0.0000 1.0963
77. B(H 63,C 18) 1.0919 0.000009 -0.0000 1.0919
78. B(H 64,C 19) 1.0963 -0.000010 0.0001 1.0964
79. B(H 65,C 19) 1.0918 0.000011 -0.0000 1.0917
80. B(H 66,C 21) 1.0816 -0.000007 0.0000 1.0816
81. B(H 67,C 23) 1.0813 0.000011 -0.0000 1.0813
82. B(H 68,C 25) 1.0808 -0.000001 0.0000 1.0808
83. B(H 69,C 26) 1.0811 0.000007 -0.0000 1.0810
84. B(H 70,C 33) 1.1080 0.000081 -0.0001 1.1079
85. A(C 1,C 0,C 27) 121.50 0.000034 -0.00 121.50
86. A(C 27,C 0,H 43) 117.33 0.000008 0.02 117.35
87. A(C 1,C 0,H 43) 121.16 -0.000040 -0.02 121.14
88. A(C 0,C 1,C 2) 121.40 0.000006 0.08 121.49
89. A(C 0,C 1,H 44) 121.44 -0.000010 -0.04 121.39
90. A(C 2,C 1,H 44) 117.07 0.000007 -0.05 117.02
91. A(C 33,C 2,H 45) 109.24 -0.000000 0.22 109.46
92. A(C 3,C 2,C 33) 106.80 0.000089 0.01 106.81
93. A(C 1,C 2,H 45) 108.13 0.000015 0.03 108.16
94. A(C 1,C 2,C 33) 110.34 -0.000030 -0.02 110.32
95. A(C 1,C 2,C 3) 113.56 -0.000137 -0.11 113.45
96. A(C 3,C 2,H 45) 108.71 0.000068 -0.12 108.59
97. A(C 2,C 3,C 4) 109.83 -0.000047 0.07 109.90
98. A(C 4,C 3,H 46) 109.28 -0.000004 -0.11 109.17
99. A(C 2,C 3,H 47) 108.80 -0.000041 0.11 108.90
100. A(C 4,C 3,H 47) 110.12 0.000019 0.12 110.24
101. A(C 2,C 3,H 46) 111.11 0.000082 -0.17 110.94
102. A(H 46,C 3,H 47) 107.67 -0.000009 -0.01 107.66
103. A(C 3,C 4,H 48) 108.22 -0.000108 -0.02 108.20
104. A(C 3,C 4,H 49) 108.91 0.000001 0.01 108.92
105. A(C 5,C 4,H 48) 107.03 -0.000171 0.10 107.13
106. A(C 3,C 4,C 5) 115.11 0.000147 0.13 115.24
107. A(H 48,C 4,H 49) 107.37 -0.000010 -0.05 107.32
108. A(C 5,C 4,H 49) 109.91 0.000125 -0.19 109.72
109. A(C 4,C 5,C 6) 119.15 0.000245 -0.12 119.03
110. A(C 4,C 5,C 32) 120.95 -0.000221 0.01 120.96
111. A(C 6,C 5,C 32) 119.83 -0.000028 0.04 119.87
112. A(C 7,C 6,C 35) 117.67 -0.000272 0.36 118.03
113. A(C 5,C 6,C 35) 120.80 0.000016 -0.08 120.72
114. A(C 5,C 6,C 7) 121.47 0.000249 -0.35 121.13
115. A(C 6,C 7,H 51) 108.67 -0.000076 0.20 108.87
116. A(C 8,C 7,H 50) 109.95 0.000039 -0.32 109.63
117. A(C 6,C 7,H 50) 111.85 0.000164 -0.42 111.43
118. A(C 6,C 7,C 8) 109.61 -0.000030 0.37 109.98
119. A(H 50,C 7,H 51) 107.77 -0.000046 -0.03 107.75
120. A(C 8,C 7,H 51) 108.92 -0.000057 0.22 109.14
121. A(C 7,C 8,C 9) 109.06 -0.000103 0.29 109.35
122. A(C 9,C 8,H 52) 110.41 -0.000048 -0.12 110.29
123. A(C 7,C 8,H 52) 110.55 0.000064 -0.13 110.42
124. A(C 9,C 8,H 53) 109.29 0.000083 0.04 109.33
125. A(H 52,C 8,H 53) 108.16 -0.000013 -0.04 108.12
126. A(C 7,C 8,H 53) 109.34 0.000019 -0.04 109.30
127. A(C 8,C 9,H 55) 109.11 0.000027 -0.06 109.06
128. A(C 10,C 9,H 55) 109.46 -0.000173 0.12 109.58
129. A(C 8,C 9,C 10) 111.33 0.000133 -0.01 111.32
130. A(C 10,C 9,H 54) 109.87 0.000054 -0.08 109.79
131. A(C 8,C 9,H 54) 109.71 0.000001 -0.05 109.66
132. A(H 54,C 9,H 55) 107.26 -0.000049 0.08 107.34
133. A(C 11,C 10,C 35) 120.69 -0.000021 0.00 120.69
134. A(C 9,C 10,C 35) 119.35 0.000015 -0.04 119.32
135. A(C 9,C 10,C 11) 119.96 0.000006 0.04 120.00
136. A(C 10,C 11,C 37) 120.71 0.000073 -0.03 120.68
137. A(C 12,C 11,C 37) 120.61 0.000055 -0.15 120.45
138. A(C 10,C 11,C 12) 118.62 -0.000121 0.16 118.78
139. A(H 56,C 12,H 57) 106.58 -0.000110 0.15 106.73
140. A(C 13,C 12,H 57) 108.39 0.000166 -0.10 108.29
141. A(C 11,C 12,C 13) 116.25 0.000035 -0.32 115.94
142. A(C 11,C 12,H 57) 108.03 -0.000138 0.24 108.27
143. A(C 13,C 12,H 56) 109.03 0.000028 0.07 109.10
144. A(C 11,C 12,H 56) 108.15 0.000002 -0.00 108.15
145. A(C 12,C 13,C 14) 115.15 -0.000044 -0.32 114.83
146. A(H 58,C 13,H 59) 106.50 -0.000095 0.10 106.60
147. A(C 12,C 13,H 59) 108.97 0.000129 0.02 109.00
148. A(C 14,C 13,H 59) 108.39 -0.000091 0.27 108.66
149. A(C 14,C 13,H 58) 107.83 0.000006 -0.01 107.82
150. A(C 12,C 13,H 58) 109.65 0.000086 -0.04 109.61
151. A(C 13,C 14,C 15) 119.05 -0.000259 0.30 119.35
152. A(C 15,C 14,C 38) 119.79 0.000028 -0.00 119.79
153. A(C 13,C 14,C 38) 121.13 0.000234 -0.32 120.81
154. A(C 14,C 15,C 16) 121.02 -0.000057 -0.02 121.00
155. A(C 16,C 15,H 60) 119.45 0.000053 0.00 119.45
156. A(C 14,C 15,H 60) 119.51 0.000004 0.02 119.54
157. A(C 15,C 16,H 61) 119.60 0.000029 0.00 119.60
158. A(C 17,C 16,H 61) 119.92 0.000016 -0.01 119.92
159. A(C 15,C 16,C 17) 120.48 -0.000044 0.01 120.49
160. A(C 18,C 17,C 39) 119.15 0.000078 -0.08 119.07
161. A(C 16,C 17,C 39) 119.54 0.000012 -0.01 119.54
162. A(C 16,C 17,C 18) 121.22 -0.000090 0.09 121.31
163. A(C 19,C 18,H 62) 109.13 0.000034 0.02 109.15
164. A(C 19,C 18,H 63) 110.47 0.000011 0.01 110.48
165. A(H 62,C 18,H 63) 107.61 -0.000021 0.02 107.63
166. A(C 17,C 18,H 63) 110.27 0.000019 0.02 110.30
167. A(C 17,C 18,H 62) 108.27 -0.000052 0.03 108.30
168. A(C 17,C 18,C 19) 110.99 0.000007 -0.10 110.89
169. A(C 20,C 19,H 65) 110.35 0.000047 0.02 110.37
170. A(C 20,C 19,H 64) 108.05 -0.000015 -0.03 108.02
171. A(C 18,C 19,C 20) 111.04 -0.000071 0.01 111.05
172. A(C 18,C 19,H 64) 108.99 0.000077 -0.05 108.94
173. A(H 64,C 19,H 65) 107.69 -0.000022 0.01 107.69
174. A(C 18,C 19,H 65) 110.62 -0.000013 0.05 110.67
175. A(C 19,C 20,C 21) 121.54 -0.000055 0.04 121.57
176. A(C 21,C 20,C 40) 120.09 -0.000021 -0.01 120.08
177. A(C 19,C 20,C 40) 118.29 0.000077 -0.03 118.26
178. A(C 20,C 21,C 22) 121.78 -0.000034 0.00 121.78
179. A(C 22,C 21,H 66) 118.02 0.000067 -0.01 118.01
180. A(C 20,C 21,H 66) 120.19 -0.000033 0.01 120.20
181. A(C 21,C 22,C 23) 121.81 -0.000015 -0.04 121.77
182. A(C 23,C 22,C 42) 119.73 -0.000001 -0.01 119.72
183. A(C 21,C 22,C 42) 118.45 0.000016 0.04 118.49
184. A(C 22,C 23,C 24) 121.34 0.000025 -0.00 121.34
185. A(C 24,C 23,H 67) 119.21 -0.000023 0.01 119.22
186. A(C 22,C 23,H 67) 119.44 -0.000002 -0.00 119.44
187. A(C 23,C 24,C 29) 119.03 -0.000020 0.03 119.06
188. A(C 23,C 24,C 25) 122.31 -0.000002 -0.07 122.25
189. A(C 25,C 24,C 29) 118.63 0.000021 0.04 118.66
190. A(C 24,C 25,C 26) 120.92 -0.000006 0.01 120.93
191. A(C 26,C 25,H 68) 120.61 -0.000061 0.02 120.63
192. A(C 24,C 25,H 68) 118.47 0.000066 -0.03 118.44
193. A(C 25,C 26,C 27) 120.82 0.000022 -0.04 120.78
194. A(C 27,C 26,H 69) 118.70 0.000040 0.01 118.71
195. A(C 25,C 26,H 69) 120.47 -0.000062 0.03 120.51
196. A(C 26,C 27,C 28) 119.38 0.000006 0.03 119.40
197. A(C 0,C 27,C 28) 119.21 -0.000093 0.01 119.21
198. A(C 0,C 27,C 26) 121.40 0.000084 -0.02 121.38
199. A(C 29,C 28,C 33) 119.50 -0.000089 0.10 119.61
200. A(C 27,C 28,C 33) 119.07 0.000080 -0.11 118.96
201. A(C 27,C 28,C 29) 120.98 -0.000002 0.02 121.00
202. A(C 28,C 29,C 30) 120.65 0.000035 0.06 120.71
203. A(C 24,C 29,C 30) 120.11 0.000008 -0.01 120.11
204. A(C 24,C 29,C 28) 119.23 -0.000043 -0.05 119.18
205. A(C 31,C 30,C 42) 119.95 -0.000029 0.03 119.97
206. A(C 29,C 30,C 42) 119.62 0.000008 -0.01 119.61
207. A(C 29,C 30,C 31) 120.32 0.000022 -0.01 120.31
208. A(C 32,C 31,C 34) 119.94 0.000129 -0.01 119.93
209. A(C 30,C 31,C 34) 119.28 -0.000010 0.02 119.30
210. A(C 30,C 31,C 32) 120.77 -0.000118 -0.01 120.76
211. A(C 31,C 32,C 33) 119.34 0.000060 0.12 119.46
212. A(C 5,C 32,C 33) 119.88 0.000012 -0.07 119.81
213. A(C 5,C 32,C 31) 120.61 -0.000088 -0.11 120.50
214. A(C 28,C 33,C 32) 114.64 0.000059 -0.01 114.63
215. A(C 2,C 33,C 32) 111.31 0.000019 0.04 111.36
216. A(C 2,C 33,C 28) 112.49 0.000066 0.01 112.50
217. A(C 32,C 33,H 70) 106.10 -0.000043 0.03 106.13
218. A(C 28,C 33,H 70) 104.73 -0.000092 0.08 104.81
219. A(C 2,C 33,H 70) 106.83 -0.000031 -0.18 106.64
220. A(C 35,C 34,C 36) 119.97 0.000013 -0.03 119.94
221. A(C 31,C 34,C 36) 120.52 -0.000018 -0.04 120.48
222. A(C 31,C 34,C 35) 119.50 0.000005 0.08 119.58
223. A(C 10,C 35,C 34) 118.69 -0.000008 0.04 118.74
224. A(C 6,C 35,C 34) 119.19 -0.000033 -0.08 119.10
225. A(C 6,C 35,C 10) 122.12 0.000041 0.04 122.16
226. A(C 37,C 36,C 41) 120.26 -0.000018 -0.03 120.22
227. A(C 34,C 36,C 41) 119.65 0.000032 0.05 119.70
228. A(C 34,C 36,C 37) 120.08 -0.000015 -0.01 120.07
229. A(C 36,C 37,C 38) 119.57 0.000023 0.00 119.57
230. A(C 11,C 37,C 38) 120.91 0.000025 -0.06 120.86
231. A(C 11,C 37,C 36) 119.34 -0.000050 0.05 119.40
232. A(C 37,C 38,C 39) 119.84 -0.000003 0.01 119.85
233. A(C 14,C 38,C 39) 118.99 0.000062 0.00 119.00
234. A(C 14,C 38,C 37) 121.15 -0.000059 -0.01 121.14
235. A(C 38,C 39,C 40) 119.84 0.000004 -0.03 119.80
236. A(C 17,C 39,C 40) 120.29 -0.000013 0.05 120.33
237. A(C 17,C 39,C 38) 119.86 0.000008 -0.01 119.85
238. A(C 39,C 40,C 41) 119.88 0.000019 -0.01 119.88
239. A(C 20,C 40,C 41) 119.74 0.000013 0.03 119.77
240. A(C 20,C 40,C 39) 120.35 -0.000031 -0.03 120.32
241. A(C 40,C 41,C 42) 120.03 0.000034 0.01 120.04
242. A(C 36,C 41,C 42) 119.61 -0.000020 -0.02 119.58
243. A(C 36,C 41,C 40) 120.35 -0.000013 0.02 120.37
244. A(C 30,C 42,C 41) 120.72 0.000047 -0.03 120.70
245. A(C 22,C 42,C 41) 119.38 -0.000018 -0.01 119.36
246. A(C 22,C 42,C 30) 119.90 -0.000029 0.04 119.94
247. D(C 2,C 1,C 0,C 27) -1.86 -0.000114 0.61 -1.25
248. D(H 44,C 1,C 0,C 27) -178.28 -0.000160 0.79 -177.48
249. D(H 44,C 1,C 0,H 43) 0.89 -0.000041 0.30 1.19
250. D(C 2,C 1,C 0,H 43) 177.30 0.000005 0.12 177.42
251. D(C 3,C 2,C 1,H 44) -32.89 0.000089 -0.80 -33.69
252. D(C 33,C 2,C 1,C 0) 30.69 0.000046 -0.55 30.13
253. D(C 33,C 2,C 1,H 44) -152.75 0.000089 -0.73 -153.48
254. D(H 45,C 2,C 1,H 44) 87.84 0.000098 -1.00 86.84
255. D(H 45,C 2,C 1,C 0) -88.73 0.000054 -0.83 -89.55
256. D(C 3,C 2,C 1,C 0) 150.55 0.000045 -0.63 149.92
257. D(H 46,C 3,C 2,C 33) 173.92 -0.000035 0.54 174.46
258. D(C 4,C 3,C 2,C 33) -65.04 -0.000017 0.33 -64.71
259. D(C 4,C 3,C 2,C 1) 173.10 0.000043 0.41 173.51
260. D(H 47,C 3,C 2,C 33) 55.56 -0.000048 0.58 56.14
261. D(H 46,C 3,C 2,C 1) 52.07 0.000026 0.62 52.69
262. D(H 47,C 3,C 2,H 45) 173.31 0.000035 0.78 174.09
263. D(C 4,C 3,C 2,H 45) 52.70 0.000065 0.53 53.23
264. D(H 47,C 3,C 2,C 1) -66.30 0.000013 0.66 -65.63
265. D(H 46,C 3,C 2,H 45) -68.33 0.000048 0.74 -67.59
266. D(H 48,C 4,C 3,C 2) -78.81 0.000196 -0.58 -79.38
267. D(C 5,C 4,C 3,C 2) 40.85 -0.000007 -0.38 40.47
268. D(H 48,C 4,C 3,H 47) 161.39 0.000263 -0.82 160.57
269. D(H 49,C 4,C 3,C 2) 164.77 0.000265 -0.51 164.26
270. D(H 49,C 4,C 3,H 46) -73.11 0.000334 -0.74 -73.85
271. D(H 49,C 4,C 3,H 47) 44.97 0.000333 -0.76 44.22
272. D(C 5,C 4,C 3,H 46) 162.97 0.000062 -0.61 162.36
273. D(C 5,C 4,C 3,H 47) -78.95 0.000060 -0.63 -79.57
274. D(H 48,C 4,C 3,H 46) 43.31 0.000265 -0.81 42.50
275. D(C 6,C 5,C 4,H 48) -68.40 -0.000105 0.77 -67.63
276. D(C 6,C 5,C 4,H 49) 47.90 -0.000146 0.66 48.56
277. D(C 6,C 5,C 4,C 3) 171.29 0.000064 0.65 171.94
278. D(C 32,C 5,C 4,H 48) 108.65 -0.000180 0.26 108.92
279. D(C 32,C 5,C 4,H 49) -135.05 -0.000221 0.16 -134.90
280. D(C 32,C 5,C 4,C 3) -11.66 -0.000011 0.14 -11.52
281. D(C 35,C 6,C 5,C 4) 179.95 0.000082 0.50 180.45
282. D(C 35,C 6,C 5,C 32) 2.87 0.000162 1.02 3.89
283. D(C 7,C 6,C 5,C 4) -2.82 -0.000091 0.19 -2.64
284. D(C 7,C 6,C 5,C 32) -179.91 -0.000011 0.70 -179.20
285. D(H 51,C 7,C 6,C 35) 83.19 -0.000558 2.42 85.61
286. D(H 50,C 7,C 6,C 5) 24.74 -0.000404 2.57 27.30
287. D(C 8,C 7,C 6,C 35) -35.74 -0.000425 1.82 -33.92
288. D(C 8,C 7,C 6,C 5) 146.96 -0.000265 2.13 149.09
289. D(H 51,C 7,C 6,C 5) -94.12 -0.000397 2.73 -91.39
290. D(H 50,C 7,C 6,C 35) -157.96 -0.000564 2.26 -155.70
291. D(H 53,C 8,C 7,H 51) -175.82 0.000379 -2.03 -177.86
292. D(H 53,C 8,C 7,H 50) 66.29 0.000446 -1.94 64.35
293. D(H 52,C 8,C 7,H 51) 65.21 0.000344 -1.88 63.33
294. D(H 52,C 8,C 7,C 6) -176.02 0.000200 -1.30 -177.32
295. D(H 52,C 8,C 7,H 50) -52.68 0.000411 -1.79 -54.47
296. D(C 9,C 8,C 7,H 51) -56.37 0.000430 -1.83 -58.20
297. D(H 53,C 8,C 7,C 6) -57.05 0.000235 -1.45 -58.50
298. D(C 9,C 8,C 7,H 50) -174.26 0.000497 -1.74 -176.00
299. D(C 9,C 8,C 7,C 6) 62.40 0.000286 -1.25 61.15
300. D(H 55,C 9,C 8,H 53) -55.66 0.000135 -0.26 -55.91
301. D(H 55,C 9,C 8,C 7) -175.13 0.000124 -0.41 -175.54
302. D(H 55,C 9,C 8,H 52) 63.20 0.000141 -0.35 62.85
303. D(H 54,C 9,C 8,H 52) -54.04 0.000185 -0.39 -54.43
304. D(H 54,C 9,C 8,H 53) -172.90 0.000178 -0.29 -173.19
305. D(C 10,C 9,C 8,H 53) 65.27 0.000021 -0.15 65.12
306. D(H 54,C 9,C 8,C 7) 67.63 0.000167 -0.45 67.18
307. D(C 10,C 9,C 8,H 52) -175.87 0.000027 -0.25 -176.12
308. D(C 10,C 9,C 8,C 7) -54.21 0.000010 -0.31 -54.52
309. D(C 11,C 10,C 9,C 8) -159.72 -0.000143 0.98 -158.74
310. D(C 11,C 10,C 9,H 54) 78.54 -0.000269 1.10 79.64
311. D(C 35,C 10,C 9,H 55) 140.38 -0.000173 1.20 141.59
312. D(C 35,C 10,C 9,C 8) 19.67 -0.000176 1.20 20.87
313. D(C 11,C 10,C 9,H 55) -39.00 -0.000139 0.98 -38.02
314. D(C 35,C 10,C 9,H 54) -102.08 -0.000303 1.32 -100.75
315. D(C 37,C 11,C 10,C 35) -6.12 0.000067 0.09 -6.03
316. D(C 37,C 11,C 10,C 9) 173.26 0.000033 0.31 173.57
317. D(C 12,C 11,C 10,C 35) 176.60 -0.000087 0.36 176.96
318. D(C 12,C 11,C 10,C 9) -4.02 -0.000122 0.58 -3.44
319. D(H 57,C 12,C 11,C 37) 136.42 -0.000241 1.76 138.19
320. D(H 57,C 12,C 11,C 10) -46.30 -0.000086 1.50 -44.80
321. D(H 56,C 12,C 11,C 37) -108.59 -0.000439 2.06 -106.53
322. D(H 56,C 12,C 11,C 10) 68.69 -0.000284 1.80 70.49
323. D(C 13,C 12,C 11,C 37) 14.39 -0.000376 1.93 16.31
324. D(C 13,C 12,C 11,C 10) -168.34 -0.000221 1.66 -166.67
325. D(H 59,C 13,C 12,H 56) -24.59 0.000770 -3.65 -28.24
326. D(H 58,C 13,C 12,H 57) -25.16 0.000737 -3.60 -28.76
327. D(H 58,C 13,C 12,H 56) -140.80 0.000762 -3.77 -144.56
328. D(H 58,C 13,C 12,C 11) 96.69 0.000711 -3.59 93.10
329. D(H 59,C 13,C 12,C 11) -147.11 0.000719 -3.47 -150.58
330. D(C 14,C 13,C 12,H 57) -146.96 0.000694 -3.34 -150.29
331. D(C 14,C 13,C 12,H 56) 97.41 0.000719 -3.50 93.91
332. D(H 59,C 13,C 12,H 57) 91.05 0.000744 -3.49 87.56
333. D(C 14,C 13,C 12,C 11) -25.11 0.000668 -3.32 -28.43
334. D(C 38,C 14,C 13,H 58) -101.10 -0.000645 3.26 -97.84
335. D(C 38,C 14,C 13,H 59) 143.99 -0.000491 3.01 147.00
336. D(C 15,C 14,C 13,H 58) 76.64 -0.000570 2.75 79.39
337. D(C 15,C 14,C 13,H 59) -38.27 -0.000416 2.50 -35.78
338. D(C 38,C 14,C 13,C 12) 21.67 -0.000560 2.99 24.67
339. D(C 15,C 14,C 13,C 12) -160.59 -0.000484 2.48 -158.11
340. D(H 60,C 15,C 14,C 38) 179.23 -0.000036 0.11 179.34
341. D(H 60,C 15,C 14,C 13) 1.46 -0.000115 0.63 2.09
342. D(C 16,C 15,C 14,C 38) -2.30 -0.000041 0.22 -2.09
343. D(C 16,C 15,C 14,C 13) 179.93 -0.000120 0.73 180.65
344. D(H 61,C 16,C 15,C 14) -176.68 -0.000018 0.03 -176.64
345. D(C 17,C 16,C 15,H 60) -178.28 -0.000070 0.36 -177.91
346. D(C 17,C 16,C 15,C 14) 3.25 -0.000064 0.26 3.51
347. D(H 61,C 16,C 15,H 60) 1.79 -0.000023 0.14 1.93
348. D(C 39,C 17,C 16,H 61) -179.49 0.000029 -0.13 -179.62
349. D(C 39,C 17,C 16,C 15) 0.58 0.000076 -0.36 0.22
350. D(C 18,C 17,C 16,H 61) 3.99 0.000046 -0.18 3.81
351. D(C 18,C 17,C 16,C 15) -175.94 0.000093 -0.41 -176.35
352. D(H 63,C 18,C 17,C 39) 160.06 -0.000033 0.28 160.34
353. D(H 62,C 18,C 17,C 39) -82.45 -0.000078 0.33 -82.12
354. D(H 62,C 18,C 17,C 16) 94.08 -0.000097 0.38 94.46
355. D(H 63,C 18,C 17,C 16) -23.41 -0.000051 0.33 -23.08
356. D(C 19,C 18,C 17,C 39) 37.30 -0.000066 0.32 37.63
357. D(C 19,C 18,C 17,C 16) -146.17 -0.000084 0.37 -145.79
358. D(H 65,C 19,C 18,H 63) 63.41 0.000060 -0.29 63.12
359. D(H 65,C 19,C 18,C 17) -173.95 0.000097 -0.32 -174.27
360. D(H 64,C 19,C 18,H 63) -54.81 0.000047 -0.29 -55.10
361. D(H 64,C 19,C 18,H 62) -172.93 0.000046 -0.33 -173.26
362. D(H 64,C 19,C 18,C 17) 67.83 0.000085 -0.33 67.51
363. D(C 20,C 19,C 18,H 63) -173.72 0.000061 -0.23 -173.94
364. D(H 65,C 19,C 18,H 62) -54.71 0.000059 -0.33 -55.04
365. D(C 20,C 19,C 18,H 62) 68.16 0.000060 -0.27 67.90
366. D(C 20,C 19,C 18,C 17) -51.07 0.000098 -0.26 -51.33
367. D(C 40,C 20,C 19,H 65) 161.55 -0.000019 0.04 161.58
368. D(C 40,C 20,C 19,H 64) -80.96 -0.000029 0.03 -80.92
369. D(C 40,C 20,C 19,C 18) 38.52 0.000014 -0.05 38.47
370. D(C 21,C 20,C 19,H 65) -21.72 0.000001 -0.10 -21.82
371. D(C 21,C 20,C 19,H 64) 95.77 -0.000009 -0.10 95.67
372. D(C 21,C 20,C 19,C 18) -144.75 0.000034 -0.18 -144.94
373. D(C 22,C 21,C 20,C 19) -173.62 0.000015 0.05 -173.57
374. D(H 66,C 21,C 20,C 40) -178.47 0.000035 -0.13 -178.60
375. D(H 66,C 21,C 20,C 19) 4.86 0.000012 0.01 4.87
376. D(C 22,C 21,C 20,C 40) 3.05 0.000038 -0.09 2.96
377. D(C 42,C 22,C 21,H 66) -174.80 0.000031 -0.25 -175.05
378. D(C 42,C 22,C 21,C 20) 3.70 0.000026 -0.29 3.41
379. D(C 23,C 22,C 21,H 66) 4.07 0.000028 -0.35 3.72
380. D(C 23,C 22,C 21,C 20) -177.43 0.000023 -0.39 -177.81
381. D(H 67,C 23,C 22,C 42) -177.95 0.000022 -0.08 -178.04
382. D(H 67,C 23,C 22,C 21) 3.19 0.000025 0.01 3.20
383. D(C 24,C 23,C 22,C 42) 2.56 0.000052 -0.09 2.47
384. D(C 24,C 23,C 22,C 21) -176.30 0.000055 0.01 -176.29
385. D(C 29,C 24,C 23,H 67) -177.26 0.000048 -0.33 -177.59
386. D(C 29,C 24,C 23,C 22) 2.23 0.000018 -0.33 1.91
387. D(C 25,C 24,C 23,H 67) 0.86 0.000011 -0.31 0.55
388. D(C 25,C 24,C 23,C 22) -179.65 -0.000018 -0.30 -179.95
389. D(H 68,C 25,C 24,C 29) -179.61 0.000039 -0.06 -179.67
390. D(H 68,C 25,C 24,C 23) 2.27 0.000076 -0.09 2.18
391. D(C 26,C 25,C 24,C 29) 0.91 0.000074 -0.13 0.78
392. D(C 26,C 25,C 24,C 23) -177.21 0.000111 -0.16 -177.37
393. D(H 69,C 26,C 25,H 68) 0.61 -0.000012 -0.09 0.52
394. D(H 69,C 26,C 25,C 24) -179.92 -0.000047 -0.02 -179.95
395. D(C 27,C 26,C 25,H 68) -178.45 0.000018 -0.18 -178.63
396. D(C 27,C 26,C 25,C 24) 1.02 -0.000018 -0.11 0.90
397. D(C 28,C 27,C 26,H 69) 179.37 -0.000026 0.11 179.48
398. D(C 28,C 27,C 26,C 25) -1.55 -0.000056 0.20 -1.35
399. D(C 0,C 27,C 26,H 69) -2.22 -0.000163 0.73 -1.49
400. D(C 0,C 27,C 26,C 25) 176.86 -0.000193 0.82 177.68
401. D(C 28,C 27,C 0,H 43) 168.73 -0.000074 0.37 169.10
402. D(C 28,C 27,C 0,C 1) -12.08 0.000040 -0.10 -12.18
403. D(C 26,C 27,C 0,H 43) -9.68 0.000061 -0.25 -9.93
404. D(C 26,C 27,C 0,C 1) 169.52 0.000175 -0.72 168.80
405. D(C 33,C 28,C 27,C 26) 172.40 -0.000032 0.17 172.57
406. D(C 33,C 28,C 27,C 0) -6.04 0.000099 -0.43 -6.48
407. D(C 29,C 28,C 27,C 26) 0.11 0.000072 -0.03 0.08
408. D(C 29,C 28,C 27,C 0) -178.33 0.000203 -0.64 -178.97
409. D(C 30,C 29,C 28,C 33) 10.16 0.000039 -0.46 9.70
410. D(C 30,C 29,C 28,C 27) -177.59 -0.000051 -0.27 -177.86
411. D(C 24,C 29,C 28,C 33) -170.46 0.000074 -0.40 -170.86
412. D(C 24,C 29,C 28,C 27) 1.80 -0.000016 -0.21 1.59
413. D(C 30,C 29,C 24,C 25) 177.10 -0.000021 0.35 177.45
414. D(C 30,C 29,C 24,C 23) -4.72 -0.000057 0.37 -4.35
415. D(C 28,C 29,C 24,C 25) -2.29 -0.000056 0.29 -2.00
416. D(C 28,C 29,C 24,C 23) 175.89 -0.000092 0.31 176.20
417. D(C 42,C 30,C 29,C 28) -178.25 0.000057 0.06 -178.19
418. D(C 42,C 30,C 29,C 24) 2.37 0.000022 -0.00 2.37
419. D(C 31,C 30,C 29,C 28) 5.56 0.000032 -0.13 5.43
420. D(C 31,C 30,C 29,C 24) -173.82 -0.000003 -0.19 -174.01
421. D(C 34,C 31,C 30,C 42) -3.65 -0.000070 0.39 -3.26
422. D(C 34,C 31,C 30,C 29) 172.52 -0.000043 0.58 173.10
423. D(C 32,C 31,C 30,C 42) 177.66 -0.000096 0.26 177.92
424. D(C 32,C 31,C 30,C 29) -6.16 -0.000069 0.45 -5.72
425. D(C 33,C 32,C 31,C 34) 172.33 0.000004 -0.29 172.03
426. D(C 33,C 32,C 31,C 30) -9.00 0.000029 -0.16 -9.15
427. D(C 5,C 32,C 31,C 34) -2.82 0.000226 -0.29 -3.11
428. D(C 5,C 32,C 31,C 30) 175.86 0.000251 -0.16 175.70
429. D(C 33,C 32,C 5,C 6) -175.60 -0.000078 -0.30 -175.90
430. D(C 33,C 32,C 5,C 4) 7.37 -0.000010 0.21 7.58
431. D(C 31,C 32,C 5,C 6) -0.47 -0.000299 -0.28 -0.75
432. D(C 31,C 32,C 5,C 4) -177.50 -0.000231 0.23 -177.27
433. D(H 70,C 33,C 32,C 5) 83.42 -0.000042 -0.53 82.90
434. D(C 28,C 33,C 32,C 31) 23.29 0.000075 -0.42 22.87
435. D(C 28,C 33,C 32,C 5) -161.52 -0.000151 -0.41 -161.93
436. D(C 2,C 33,C 32,C 5) -32.43 0.000011 -0.35 -32.77
437. D(H 70,C 33,C 28,C 29) 91.93 -0.000163 0.83 92.76
438. D(H 70,C 33,C 28,C 27) -80.48 -0.000068 0.63 -79.85
439. D(C 32,C 33,C 28,C 29) -23.92 -0.000083 0.74 -23.18
440. D(C 32,C 33,C 28,C 27) 163.67 0.000013 0.54 164.22
441. D(C 2,C 33,C 28,C 29) -152.43 -0.000222 0.66 -151.77
442. D(C 2,C 33,C 28,C 27) 35.16 -0.000127 0.46 35.63
443. D(H 70,C 33,C 2,H 45) -172.20 -0.000019 0.16 -172.04
444. D(H 70,C 33,C 2,C 3) -54.80 0.000110 0.14 -54.67
445. D(H 70,C 33,C 2,C 1) 69.06 -0.000019 0.00 69.06
446. D(C 32,C 33,C 2,H 45) -56.80 -0.000078 0.12 -56.68
447. D(C 32,C 33,C 2,C 3) 60.60 0.000050 0.09 60.69
448. D(C 2,C 33,C 32,C 31) 152.39 0.000236 -0.36 152.02
449. D(C 32,C 33,C 2,C 1) -175.54 -0.000079 -0.04 -175.58
450. D(C 28,C 33,C 2,H 45) 73.43 0.000077 0.17 73.60
451. D(C 28,C 33,C 2,C 3) -169.17 0.000205 0.15 -169.02
452. D(H 70,C 33,C 32,C 31) -91.76 0.000184 -0.54 -92.30
453. D(C 28,C 33,C 2,C 1) -45.31 0.000076 0.01 -45.30
454. D(C 36,C 34,C 31,C 32) -175.25 -0.000006 0.12 -175.14
455. D(C 36,C 34,C 31,C 30) 6.05 -0.000028 -0.02 6.03
456. D(C 35,C 34,C 31,C 32) 3.71 -0.000026 0.15 3.86
457. D(C 35,C 34,C 31,C 30) -174.99 -0.000049 0.01 -174.98
458. D(C 10,C 35,C 34,C 31) 178.87 -0.000182 0.65 179.52
459. D(C 6,C 35,C 34,C 36) 177.61 -0.000122 0.60 178.21
460. D(C 6,C 35,C 34,C 31) -1.35 -0.000101 0.57 -0.78
461. D(C 34,C 35,C 10,C 11) 7.24 0.000121 -0.55 6.70
462. D(C 34,C 35,C 10,C 9) -172.14 0.000155 -0.77 -172.91
463. D(C 6,C 35,C 10,C 11) -172.53 0.000037 -0.46 -172.99
464. D(C 6,C 35,C 10,C 9) 8.09 0.000071 -0.68 7.41
465. D(C 34,C 35,C 6,C 7) -179.26 0.000185 -0.84 -180.11
466. D(C 34,C 35,C 6,C 5) -1.94 0.000032 -1.16 -3.10
467. D(C 10,C 35,C 6,C 7) 0.51 0.000269 -0.93 -0.43
468. D(C 10,C 35,C 34,C 36) -2.16 -0.000203 0.68 -1.48
469. D(C 10,C 35,C 6,C 5) 177.83 0.000116 -1.25 176.58
470. D(C 41,C 36,C 34,C 35) 177.21 0.000147 -0.47 176.75
471. D(C 41,C 36,C 34,C 31) -3.83 0.000126 -0.44 -4.27
472. D(C 37,C 36,C 34,C 35) -3.99 0.000091 -0.37 -4.35
473. D(C 37,C 36,C 34,C 31) 174.97 0.000070 -0.34 174.63
474. D(C 38,C 37,C 36,C 34) -179.49 0.000064 -0.17 -179.66
475. D(C 11,C 37,C 36,C 41) -176.00 0.000042 0.01 -175.99
476. D(C 11,C 37,C 36,C 34) 5.21 0.000098 -0.10 5.11
477. D(C 38,C 37,C 11,C 12) 1.83 0.000006 0.05 1.88
478. D(C 38,C 37,C 11,C 10) -175.40 -0.000147 0.31 -175.09
479. D(C 36,C 37,C 11,C 12) 177.06 -0.000029 -0.02 177.04
480. D(C 38,C 37,C 36,C 41) -0.70 0.000008 -0.07 -0.77
481. D(C 36,C 37,C 11,C 10) -0.16 -0.000182 0.24 0.08
482. D(C 39,C 38,C 37,C 36) -3.08 0.000119 -0.46 -3.54
483. D(C 39,C 38,C 37,C 11) 172.14 0.000081 -0.53 171.62
484. D(C 14,C 38,C 37,C 36) 178.16 0.000129 -0.48 177.68
485. D(C 14,C 38,C 37,C 11) -6.62 0.000091 -0.55 -7.17
486. D(C 39,C 38,C 14,C 15) -2.38 0.000124 -0.57 -2.96
487. D(C 39,C 38,C 14,C 13) 175.34 0.000193 -1.09 174.25
488. D(C 37,C 38,C 14,C 15) 176.39 0.000113 -0.55 175.84
489. D(C 37,C 38,C 14,C 13) -5.89 0.000183 -1.07 -6.95
490. D(C 40,C 39,C 38,C 14) -175.18 -0.000161 0.64 -174.54
491. D(C 17,C 39,C 38,C 37) -172.65 -0.000095 0.45 -172.20
492. D(C 17,C 39,C 38,C 14) 6.14 -0.000107 0.47 6.61
493. D(C 40,C 39,C 17,C 18) -7.35 0.000043 -0.12 -7.47
494. D(C 40,C 39,C 17,C 16) 176.07 0.000064 -0.18 175.89
495. D(C 38,C 39,C 17,C 18) 171.33 -0.000012 0.05 171.38
496. D(C 40,C 39,C 38,C 37) 6.04 -0.000150 0.62 6.65
497. D(C 38,C 39,C 17,C 16) -5.25 0.000010 -0.01 -5.26
498. D(C 41,C 40,C 20,C 21) -7.11 -0.000059 0.31 -6.80
499. D(C 41,C 40,C 20,C 19) 169.67 -0.000041 0.17 169.84
500. D(C 39,C 40,C 20,C 21) 174.57 -0.000095 0.43 175.00
501. D(C 39,C 40,C 20,C 19) -8.65 -0.000076 0.29 -8.35
502. D(C 41,C 40,C 39,C 38) -5.24 0.000051 -0.25 -5.49
503. D(C 41,C 40,C 39,C 17) 173.44 -0.000004 -0.09 173.36
504. D(C 20,C 40,C 39,C 38) 173.07 0.000086 -0.37 172.70
505. D(C 20,C 40,C 39,C 17) -8.24 0.000031 -0.21 -8.45
506. D(C 42,C 41,C 40,C 39) -177.41 0.000049 -0.26 -177.67
507. D(C 42,C 41,C 40,C 20) 4.27 0.000015 -0.14 4.13
508. D(C 36,C 41,C 40,C 39) 1.45 0.000077 -0.27 1.18
509. D(C 36,C 41,C 40,C 20) -176.87 0.000042 -0.15 -177.02
510. D(C 42,C 41,C 36,C 37) -179.62 -0.000079 0.42 -179.20
511. D(C 42,C 41,C 36,C 34) -0.82 -0.000135 0.52 -0.30
512. D(C 40,C 41,C 36,C 37) 1.51 -0.000107 0.44 1.95
513. D(C 40,C 41,C 36,C 34) -179.69 -0.000163 0.54 -179.15
514. D(C 30,C 42,C 41,C 36) 3.21 0.000041 -0.15 3.06
515. D(C 22,C 42,C 41,C 40) 2.47 0.000052 -0.24 2.23
516. D(C 22,C 42,C 41,C 36) -176.40 0.000025 -0.23 -176.63
517. D(C 41,C 42,C 30,C 31) -0.97 0.000059 -0.31 -1.28
518. D(C 41,C 42,C 30,C 29) -177.17 0.000032 -0.50 -177.66
519. D(C 22,C 42,C 30,C 31) 178.64 0.000075 -0.23 178.41
520. D(C 22,C 42,C 30,C 29) 2.44 0.000048 -0.42 2.02
521. D(C 41,C 42,C 22,C 23) 174.68 -0.000069 0.55 175.23
522. D(C 41,C 42,C 22,C 21) -6.42 -0.000072 0.45 -5.97
523. D(C 30,C 42,C 22,C 23) -4.93 -0.000086 0.47 -4.46
524. D(C 30,C 42,C 41,C 40) -177.92 0.000069 -0.16 -178.08
525. D(C 30,C 42,C 22,C 21) 173.96 -0.000089 0.37 174.34
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 59 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.943476 -2.536493 4.512081
C 5.821774 -2.085416 3.265117
C 6.944728 -1.364269 2.579656
C 6.957390 -1.558319 1.068615
C 8.025872 -0.667749 0.439338
C 9.327257 -0.583224 1.204676
C 10.410244 0.064519 0.624642
C 10.326253 0.627368 -0.766260
C 11.220219 1.851498 -0.885110
C 12.661510 1.449960 -0.617061
C 12.796659 0.750804 0.708198
C 14.018921 0.697132 1.336439
C 15.219973 1.278186 0.638407
C 16.579114 0.911275 1.232654
C 16.565144 0.628191 2.704215
C 17.733590 0.735060 3.423759
C 17.761448 0.466427 4.790419
C 16.634318 0.018514 5.435857
C 16.620194 -0.199374 6.920664
C 15.729700 -1.379267 7.288074
C 14.372517 -1.245091 6.662972
C 13.250787 -1.671350 7.299625
C 11.981972 -1.670667 6.660783
C 10.829717 -2.063679 7.324822
C 9.599873 -2.132594 6.666849
C 8.412406 -2.529985 7.325387
C 7.237078 -2.639016 6.644977
C 7.177506 -2.376256 5.259676
C 8.322377 -1.976774 4.594650
C 9.541406 -1.830711 5.276389
C 10.698875 -1.378176 4.598765
C 10.616760 -0.949442 3.226960
C 9.429478 -1.082608 2.508274
C 8.291404 -1.862930 3.100212
C 11.750349 -0.364454 2.615361
C 11.645732 0.155921 1.303806
C 12.991802 -0.316239 3.298990
C 14.137197 0.162964 2.644037
C 15.388239 0.200260 3.342978
C 15.444679 -0.173357 4.704393
C 14.287616 -0.721104 5.338981
C 13.075411 -0.778616 4.646310
C 11.909807 -1.277242 5.291113
H 5.117128 -3.018863 5.015112
H 4.889821 -2.169822 2.724311
H 6.843782 -0.289062 2.794569
H 5.984925 -1.312874 0.635213
H 7.163005 -2.608839 0.848266
H 7.625263 0.350727 0.369660
H 8.218920 -1.011558 -0.579419
H 9.303113 0.894559 -1.026492
H 10.663793 -0.134705 -1.478079
H 11.129062 2.294989 -1.878855
H 10.909911 2.597968 -0.150102
H 13.017294 0.794703 -1.420346
H 13.288290 2.344306 -0.624900
H 15.115146 2.369427 0.629043
H 15.201727 0.951544 -0.404486
H 16.976257 0.025498 0.724005
H 17.283665 1.724357 1.039312
H 18.638726 1.054300 2.926181
H 18.678591 0.609889 5.344104
H 16.230726 0.707526 7.397967
H 17.635496 -0.357452 7.289915
H 16.187200 -2.301383 6.910705
H 15.641160 -1.472403 8.372205
H 13.309603 -2.047955 8.311783
H 10.884142 -2.330292 8.371283
H 8.459774 -2.753039 8.381826
H 6.333673 -2.942425 7.155301
H 8.407723 -2.902305 2.734630
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.231541 -4.793277 8.526598
1 C 6.0000 0 12.011 11.001558 -3.940865 6.170177
2 C 6.0000 0 12.011 13.123634 -2.578095 4.874844
3 C 6.0000 0 12.011 13.147562 -2.944795 2.019389
4 C 6.0000 0 12.011 15.166700 -1.261863 0.830229
5 C 6.0000 0 12.011 17.625962 -1.102133 2.276507
6 C 6.0000 0 12.011 19.672511 0.121924 1.180402
7 C 6.0000 0 12.011 19.513789 1.185554 -1.448021
8 C 6.0000 0 12.011 21.203141 3.498825 -1.672615
9 C 6.0000 0 12.011 23.926786 2.740028 -1.166076
10 C 6.0000 0 12.011 24.182181 1.418815 1.338301
11 C 6.0000 0 12.011 26.491922 1.317389 2.525504
12 C 6.0000 0 12.011 28.761580 2.415422 1.206414
13 C 6.0000 0 12.011 31.329985 1.722060 2.329379
14 C 6.0000 0 12.011 31.303585 1.187108 5.110225
15 C 6.0000 0 12.011 33.511628 1.389062 6.469966
16 C 6.0000 0 12.011 33.564272 0.881420 9.052579
17 C 6.0000 0 12.011 31.434306 0.034987 10.272281
18 C 6.0000 0 12.011 31.407615 -0.376763 13.078159
19 C 6.0000 0 12.011 29.724826 -2.606436 13.772463
20 C 6.0000 0 12.011 27.160120 -2.352881 12.591192
21 C 6.0000 0 12.011 25.040358 -3.158394 13.794292
22 C 6.0000 0 12.011 22.642645 -3.157103 12.587055
23 C 6.0000 0 12.011 20.465200 -3.899789 13.841908
24 C 6.0000 0 12.011 18.141132 -4.030019 12.598518
25 C 6.0000 0 12.011 15.897144 -4.780979 13.842975
26 C 6.0000 0 12.011 13.676095 -4.987018 12.557188
27 C 6.0000 0 12.011 13.563521 -4.490473 9.939346
28 C 6.0000 0 12.011 15.727014 -3.735561 8.682630
29 C 6.0000 0 12.011 18.030644 -3.459543 9.970931
30 C 6.0000 0 12.011 20.217944 -2.604374 8.690405
31 C 6.0000 0 12.011 20.062770 -1.794186 6.098071
32 C 6.0000 0 12.011 17.819130 -2.045833 4.739951
33 C 6.0000 0 12.011 15.668483 -3.520428 5.858552
34 C 6.0000 0 12.011 22.204941 -0.688719 4.942316
35 C 6.0000 0 12.011 22.007244 0.294648 2.463836
36 C 6.0000 0 12.011 24.550947 -0.597605 6.234187
37 C 6.0000 0 12.011 26.715431 0.307957 4.996506
38 C 6.0000 0 12.011 29.079557 0.378436 6.317313
39 C 6.0000 0 12.011 29.186213 -0.327598 8.890015
40 C 6.0000 0 12.011 26.999681 -1.362690 10.089213
41 C 6.0000 0 12.011 24.708946 -1.471372 8.780254
42 C 6.0000 0 12.011 22.506274 -2.413638 9.998755
43 H 1.0000 0 1.008 9.669971 -5.704825 9.477188
44 H 1.0000 0 1.008 9.240422 -4.100369 5.148202
45 H 1.0000 0 1.008 12.932873 -0.546247 5.280970
46 H 1.0000 0 1.008 11.309870 -2.480972 1.200379
47 H 1.0000 0 1.008 13.536119 -4.929991 1.602991
48 H 1.0000 0 1.008 14.409659 0.662777 0.698556
49 H 1.0000 0 1.008 15.531509 -1.911567 -1.094943
50 H 1.0000 0 1.008 17.580336 1.690471 -1.939788
51 H 1.0000 0 1.008 20.151648 -0.254556 -2.793165
52 H 1.0000 0 1.008 21.030880 4.336902 -3.550521
53 H 1.0000 0 1.008 20.616744 4.909447 -0.283652
54 H 1.0000 0 1.008 24.599121 1.501770 -2.684065
55 H 1.0000 0 1.008 25.111229 4.430097 -1.180890
56 H 1.0000 0 1.008 28.563487 4.477569 1.188719
57 H 1.0000 0 1.008 28.727102 1.798157 -0.764369
58 H 1.0000 0 1.008 32.080477 0.048185 1.368170
59 H 1.0000 0 1.008 32.661393 3.258562 1.964015
60 H 1.0000 0 1.008 35.222088 1.992339 5.529680
61 H 1.0000 0 1.008 35.297422 1.152523 10.098893
62 H 1.0000 0 1.008 30.671627 1.337031 13.980132
63 H 1.0000 0 1.008 33.326258 -0.675487 13.775943
64 H 1.0000 0 1.008 30.589375 -4.348984 13.059339
65 H 1.0000 0 1.008 29.557510 -2.782439 15.821174
66 H 1.0000 0 1.008 25.151505 -3.870073 15.706994
67 H 1.0000 0 1.008 20.568048 -4.403614 15.819432
68 H 1.0000 0 1.008 15.986656 -5.202490 15.839357
69 H 1.0000 0 1.008 11.968907 -5.560377 13.521559
70 H 1.0000 0 1.008 15.888293 -5.484562 5.167703
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:00.137
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.25853847850876
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5126432 -0.108513E+03 0.823E-02 1.50 0.0 T
2 -108.5126440 -0.829120E-06 0.484E-02 1.50 1.0 T
3 -108.5126431 0.848650E-06 0.412E-03 1.50 2.9 T
4 -108.5126443 -0.119726E-05 0.118E-03 1.50 10.0 T
5 -108.5126444 -0.327583E-07 0.683E-04 1.50 17.4 T
6 -108.5126444 -0.888350E-08 0.338E-04 1.50 35.1 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6499564 -17.6862
... ... ... ...
94 2.0000 -0.3839816 -10.4487
95 2.0000 -0.3826141 -10.4115
96 2.0000 -0.3819810 -10.3942
97 2.0000 -0.3732912 -10.1578
98 2.0000 -0.3670040 -9.9867
99 2.0000 -0.3627112 -9.8699
100 2.0000 -0.3343575 -9.0983 (HOMO)
101 -0.2791708 -7.5966 (LUMO)
102 -0.2452285 -6.6730
103 -0.2391964 -6.5089
104 -0.2281280 -6.2077
105 -0.2188193 -5.9544
... ... ...
200 0.7616245 20.7249
-------------------------------------------------------------
HL-Gap 0.0551868 Eh 1.5017 eV
Fermi-level -0.3067642 Eh -8.3475 eV
SCC (total) 0 d, 0 h, 0 min, 0.141 sec
SCC setup ... 0 min, 0.001 sec ( 0.456%)
Dispersion ... 0 min, 0.002 sec ( 1.134%)
classical contributions ... 0 min, 0.000 sec ( 0.249%)
integral evaluation ... 0 min, 0.021 sec ( 14.608%)
iterations ... 0 min, 0.044 sec ( 31.117%)
molecular gradient ... 0 min, 0.073 sec ( 51.848%)
printout ... 0 min, 0.001 sec ( 0.578%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.581398218975 Eh ::
:: gradient norm 0.005418426327 Eh/a0 ::
:: HOMO-LUMO gap 1.501708794005 eV ::
::.................................................::
:: SCC energy -108.512644388535 Eh ::
:: -> isotropic ES 0.005586385537 Eh ::
:: -> anisotropic ES 0.012037177474 Eh ::
:: -> anisotropic XC 0.046689612022 Eh ::
:: -> dispersion -0.113046210385 Eh ::
:: repulsion energy 1.931546461866 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.581398218975 Eh |
| GRADIENT NORM 0.005418426327 Eh/α |
| HOMO-LUMO GAP 1.501708794005 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:00.310
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.173 sec
* cpu-time: 0 d, 0 h, 0 min, 0.172 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.142 sec
* cpu-time: 0 d, 0 h, 0 min, 0.141 sec
* ratio c/w: 0.994 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.581398218970
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.581398219 Eh
Current gradient norm .... 0.005418426 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 .... 0.779913357
Lowest eigenvalues of augmented Hessian:
-0.002408953 0.003588062 0.006538946 0.014126414 0.015399188
Length of the computed step .... 0.802509008
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.002409
iter: 1 x= -0.003985 g= 351.544699 f(x)= 0.554021
iter: 2 x= -0.005861 g= 120.000388 f(x)= 0.225140
iter: 3 x= -0.007558 g= 47.891325 f(x)= 0.081250
iter: 4 x= -0.008428 g= 25.223143 f(x)= 0.021951
iter: 5 x= -0.008579 g= 19.021350 f(x)= 0.002868
iter: 6 x= -0.008582 g= 18.160988 f(x)= 0.000066
iter: 7 x= -0.008582 g= 18.141041 f(x)= 0.000000
iter: 8 x= -0.008582 g= 18.141030 f(x)= 0.000000
The output lambda is .... -0.008582 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0405917816 RMS(Int)= 0.3876282885
Iter 1: RMS(Cart)= 0.0007586008 RMS(Int)= 0.0003419901
Iter 2: RMS(Cart)= 0.0000367148 RMS(Int)= 0.0000195108
Iter 3: RMS(Cart)= 0.0000020241 RMS(Int)= 0.0000010855
Iter 4: RMS(Cart)= 0.0000001119 RMS(Int)= 0.0000000687
Iter 5: RMS(Cart)= 0.0000000068 RMS(Int)= 0.0000000040
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0009262640 0.0000050000 NO
RMS gradient 0.0001570476 0.0001000000 NO
MAX gradient 0.0007470041 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0708703310 0.0040000000 NO
........................................................
Max(Bonds) 0.0009 Max(Angles) 0.41
Max(Dihed) 4.06 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) 1.3316 -0.000036 -0.0000 1.3316
2. B(C 2,C 1) 1.5003 -0.000038 -0.0002 1.5001
3. B(C 3,C 2) 1.5235 -0.000004 0.0002 1.5237
4. B(C 4,C 3) 1.5267 -0.000102 0.0002 1.5269
5. B(C 5,C 4) 1.5121 0.000132 -0.0004 1.5117
6. B(C 6,C 5) 1.3888 0.000055 0.0008 1.3896
7. B(C 7,C 6) 1.5028 0.000066 -0.0001 1.5027
8. B(C 8,C 7) 1.5205 -0.000030 -0.0002 1.5203
9. B(C 9,C 8) 1.5200 -0.000083 0.0000 1.5201
10. B(C 10,C 9) 1.5045 -0.000154 -0.0001 1.5043
11. B(C 11,C 10) 1.3753 0.000350 -0.0002 1.3752
12. B(C 12,C 11) 1.5058 0.000018 0.0002 1.5060
13. B(C 13,C 12) 1.5281 0.000067 -0.0009 1.5272
14. B(C 14,C 13) 1.4986 -0.000002 -0.0003 1.4983
15. B(C 15,C 14) 1.3764 0.000201 -0.0003 1.3760
16. B(C 16,C 15) 1.3931 -0.000052 0.0004 1.3935
17. B(C 17,C 16) 1.3739 0.000207 -0.0001 1.3738
18. B(C 18,C 17) 1.5008 0.000007 0.0000 1.5008
19. B(C 19,C 18) 1.5232 -0.000014 0.0002 1.5234
20. B(C 20,C 19) 1.5002 0.000020 0.0001 1.5003
21. B(C 21,C 20) 1.3584 0.000118 -0.0000 1.3584
22. B(C 22,C 21) 1.4206 -0.000012 0.0000 1.4206
23. B(C 23,C 22) 1.3868 0.000039 0.0001 1.3868
24. B(C 24,C 23) 1.3965 -0.000018 0.0000 1.3965
25. B(C 25,C 24) 1.4148 -0.000006 -0.0001 1.4147
26. B(C 26,C 25) 1.3624 -0.000020 -0.0000 1.3624
27. B(C 27,C 26) 1.4113 0.000006 -0.0000 1.4112
28. B(C 27,C 0) 1.4517 0.000047 -0.0002 1.4515
29. B(C 28,C 27) 1.3830 0.000032 0.0001 1.3831
30. B(C 29,C 28) 1.4043 0.000001 -0.0002 1.4041
31. B(C 29,C 24) 1.4241 0.000055 0.0001 1.4242
32. B(C 30,C 29) 1.4155 -0.000023 -0.0000 1.4155
33. B(C 31,C 30) 1.4396 0.000065 -0.0002 1.4394
34. B(C 32,C 31) 1.3942 0.000070 0.0001 1.3944
35. B(C 32,C 5) 1.3997 0.000373 -0.0005 1.3992
36. B(C 33,C 32) 1.5015 -0.000064 -0.0000 1.5015
37. B(C 33,C 28) 1.4991 0.000019 0.0004 1.4995
38. B(C 33,C 2) 1.5275 -0.000087 0.0003 1.5278
39. B(C 34,C 31) 1.4147 -0.000269 -0.0000 1.4146
40. B(C 35,C 34) 1.4149 0.000111 0.0004 1.4153
41. B(C 35,C 10) 1.4259 -0.000231 -0.0000 1.4259
42. B(C 35,C 6) 1.4128 0.000400 -0.0004 1.4124
43. B(C 36,C 34) 1.4181 -0.000000 -0.0003 1.4178
44. B(C 37,C 36) 1.4038 -0.000016 -0.0002 1.4035
45. B(C 37,C 11) 1.4174 -0.000172 0.0000 1.4175
46. B(C 38,C 37) 1.4335 0.000108 -0.0001 1.4334
47. B(C 38,C 14) 1.4058 -0.000333 0.0003 1.4061
48. B(C 39,C 38) 1.4129 -0.000039 -0.0005 1.4124
49. B(C 39,C 17) 1.4096 -0.000198 0.0001 1.4097
50. B(C 40,C 39) 1.4288 0.000007 0.0000 1.4289
51. B(C 40,C 20) 1.4264 -0.000059 -0.0001 1.4263
52. B(C 41,C 40) 1.3973 -0.000019 -0.0000 1.3973
53. B(C 41,C 36) 1.4269 0.000033 0.0001 1.4270
54. B(C 42,C 41) 1.4223 -0.000091 0.0001 1.4224
55. B(C 42,C 30) 1.3985 0.000005 0.0002 1.3987
56. B(C 42,C 22) 1.4269 0.000006 -0.0001 1.4268
57. B(H 43,C 0) 1.0810 0.000000 0.0000 1.0810
58. B(H 44,C 1) 1.0808 0.000013 0.0000 1.0808
59. B(H 45,C 2) 1.1011 -0.000026 0.0001 1.1012
60. B(H 46,C 3) 1.0926 0.000011 0.0001 1.0927
61. B(H 47,C 3) 1.0929 -0.000019 -0.0001 1.0928
62. B(H 48,C 4) 1.0966 0.000011 -0.0002 1.0964
63. B(H 49,C 4) 1.0924 0.000004 0.0003 1.0927
64. B(H 50,C 7) 1.0890 -0.000009 0.0006 1.0896
65. B(H 51,C 7) 1.0961 -0.000013 -0.0001 1.0959
66. B(H 52,C 8) 1.0920 0.000017 0.0001 1.0921
67. B(H 53,C 8) 1.0926 -0.000017 0.0000 1.0926
68. B(H 54,C 9) 1.0960 -0.000001 0.0001 1.0961
69. B(H 55,C 9) 1.0921 0.000056 -0.0003 1.0918
70. B(H 56,C 12) 1.0963 0.000001 0.0002 1.0965
71. B(H 57,C 12) 1.0930 0.000030 -0.0003 1.0927
72. B(H 58,C 13) 1.0959 -0.000011 0.0002 1.0961
73. B(H 59,C 13) 1.0931 0.000008 -0.0001 1.0930
74. B(H 60,C 15) 1.0811 -0.000001 -0.0000 1.0811
75. B(H 61,C 16) 1.0809 -0.000003 0.0000 1.0809
76. B(H 62,C 18) 1.0963 0.000007 -0.0001 1.0963
77. B(H 63,C 18) 1.0919 0.000005 -0.0000 1.0918
78. B(H 64,C 19) 1.0964 -0.000002 0.0000 1.0964
79. B(H 65,C 19) 1.0917 0.000003 -0.0000 1.0917
80. B(H 66,C 21) 1.0816 -0.000008 0.0000 1.0816
81. B(H 67,C 23) 1.0813 0.000003 -0.0000 1.0812
82. B(H 68,C 25) 1.0808 0.000004 0.0000 1.0808
83. B(H 69,C 26) 1.0810 -0.000002 -0.0000 1.0810
84. B(H 70,C 33) 1.1079 0.000073 -0.0002 1.1077
85. A(C 1,C 0,C 27) 121.50 0.000044 -0.03 121.48
86. A(C 27,C 0,H 43) 117.35 0.000014 0.02 117.37
87. A(C 1,C 0,H 43) 121.13 -0.000056 0.00 121.14
88. A(C 0,C 1,C 2) 121.48 0.000030 0.03 121.51
89. A(C 0,C 1,H 44) 121.39 -0.000029 -0.01 121.38
90. A(C 2,C 1,H 44) 117.02 -0.000000 -0.02 117.00
91. A(C 33,C 2,H 45) 109.46 0.000064 0.06 109.52
92. A(C 3,C 2,C 33) 106.80 0.000033 0.04 106.84
93. A(C 1,C 2,H 45) 108.15 -0.000006 0.03 108.18
94. A(C 1,C 2,C 33) 110.32 -0.000026 0.02 110.34
95. A(C 1,C 2,C 3) 113.46 -0.000088 -0.05 113.42
96. A(C 3,C 2,H 45) 108.59 0.000029 -0.10 108.49
97. A(C 2,C 3,C 4) 109.90 -0.000083 0.07 109.96
98. A(C 4,C 3,H 46) 109.17 0.000009 -0.03 109.14
99. A(C 2,C 3,H 47) 108.90 0.000030 0.08 108.98
100. A(C 4,C 3,H 47) 110.24 0.000030 0.04 110.27
101. A(C 2,C 3,H 46) 110.94 0.000037 -0.14 110.80
102. A(H 46,C 3,H 47) 107.66 -0.000021 -0.01 107.65
103. A(C 3,C 4,H 48) 108.20 -0.000105 0.05 108.25
104. A(C 3,C 4,H 49) 108.93 0.000000 -0.02 108.92
105. A(C 5,C 4,H 48) 107.14 -0.000122 0.15 107.29
106. A(C 3,C 4,C 5) 115.23 0.000194 0.03 115.27
107. A(H 48,C 4,H 49) 107.31 -0.000005 -0.03 107.29
108. A(C 5,C 4,H 49) 109.73 0.000020 -0.19 109.53
109. A(C 4,C 5,C 6) 119.06 0.000231 -0.13 118.93
110. A(C 4,C 5,C 32) 120.95 -0.000233 0.07 121.02
111. A(C 6,C 5,C 32) 119.89 -0.000008 0.03 119.92
112. A(C 7,C 6,C 35) 118.01 -0.000257 0.33 118.34
113. A(C 5,C 6,C 35) 120.75 0.000023 -0.06 120.69
114. A(C 5,C 6,C 7) 121.17 0.000223 -0.29 120.88
115. A(C 6,C 7,H 51) 108.87 -0.000061 0.18 109.05
116. A(C 8,C 7,H 50) 109.64 -0.000023 -0.25 109.39
117. A(C 6,C 7,H 50) 111.44 0.000081 -0.37 111.07
118. A(C 6,C 7,C 8) 109.94 0.000026 0.30 110.24
119. A(H 50,C 7,H 51) 107.74 -0.000013 -0.03 107.72
120. A(C 8,C 7,H 51) 109.14 -0.000013 0.18 109.33
121. A(C 7,C 8,C 9) 109.33 -0.000102 0.24 109.57
122. A(C 9,C 8,H 52) 110.30 -0.000056 -0.08 110.22
123. A(C 7,C 8,H 52) 110.43 0.000070 -0.10 110.33
124. A(C 9,C 8,H 53) 109.34 0.000125 0.00 109.34
125. A(H 52,C 8,H 53) 108.12 -0.000027 -0.03 108.09
126. A(C 7,C 8,H 53) 109.30 -0.000007 -0.04 109.25
127. A(C 8,C 9,H 55) 109.06 0.000008 -0.04 109.03
128. A(C 10,C 9,H 55) 109.59 -0.000096 0.15 109.74
129. A(C 8,C 9,C 10) 111.30 0.000078 -0.05 111.25
130. A(C 10,C 9,H 54) 109.79 0.000042 -0.10 109.70
131. A(C 8,C 9,H 54) 109.66 0.000022 -0.06 109.61
132. A(H 54,C 9,H 55) 107.34 -0.000059 0.10 107.44
133. A(C 11,C 10,C 35) 120.68 -0.000115 0.01 120.69
134. A(C 9,C 10,C 35) 119.30 0.000070 -0.07 119.23
135. A(C 9,C 10,C 11) 120.02 0.000044 0.06 120.08
136. A(C 10,C 11,C 37) 120.68 0.000014 -0.04 120.64
137. A(C 12,C 11,C 37) 120.43 0.000173 -0.21 120.22
138. A(C 10,C 11,C 12) 118.82 -0.000180 0.23 119.05
139. A(H 56,C 12,H 57) 106.72 -0.000119 0.18 106.90
140. A(C 13,C 12,H 57) 108.31 0.000153 -0.11 108.20
141. A(C 11,C 12,C 13) 115.88 0.000026 -0.39 115.49
142. A(C 11,C 12,H 57) 108.28 -0.000113 0.27 108.56
143. A(C 13,C 12,H 56) 109.11 0.000072 0.06 109.17
144. A(C 11,C 12,H 56) 108.17 -0.000034 0.03 108.20
145. A(C 12,C 13,C 14) 114.77 -0.000099 -0.38 114.39
146. A(H 58,C 13,H 59) 106.59 -0.000124 0.13 106.72
147. A(C 12,C 13,H 59) 109.02 0.000118 0.04 109.06
148. A(C 14,C 13,H 59) 108.67 -0.000048 0.31 108.98
149. A(C 14,C 13,H 58) 107.85 0.000001 0.00 107.85
150. A(C 12,C 13,H 58) 109.63 0.000146 -0.07 109.56
151. A(C 13,C 14,C 15) 119.39 -0.000343 0.40 119.79
152. A(C 15,C 14,C 38) 119.79 0.000030 -0.00 119.79
153. A(C 13,C 14,C 38) 120.76 0.000316 -0.41 120.35
154. A(C 14,C 15,C 16) 120.99 -0.000041 -0.03 120.96
155. A(C 16,C 15,H 60) 119.45 0.000056 0.00 119.45
156. A(C 14,C 15,H 60) 119.54 -0.000015 0.03 119.58
157. A(C 15,C 16,H 61) 119.60 0.000049 -0.01 119.59
158. A(C 17,C 16,H 61) 119.92 0.000020 -0.01 119.91
159. A(C 15,C 16,C 17) 120.49 -0.000069 0.02 120.50
160. A(C 18,C 17,C 39) 119.06 0.000106 -0.11 118.95
161. A(C 16,C 17,C 39) 119.53 -0.000005 -0.01 119.53
162. A(C 16,C 17,C 18) 121.32 -0.000102 0.12 121.44
163. A(C 19,C 18,H 62) 109.15 0.000043 0.01 109.16
164. A(C 19,C 18,H 63) 110.48 0.000023 -0.00 110.48
165. A(H 62,C 18,H 63) 107.63 -0.000026 0.03 107.66
166. A(C 17,C 18,H 63) 110.29 0.000020 0.02 110.32
167. A(C 17,C 18,H 62) 108.30 -0.000041 0.04 108.34
168. A(C 17,C 18,C 19) 110.89 -0.000021 -0.09 110.80
169. A(C 20,C 19,H 65) 110.37 0.000034 0.01 110.37
170. A(C 20,C 19,H 64) 108.02 -0.000020 -0.02 108.00
171. A(C 18,C 19,C 20) 111.04 -0.000062 0.02 111.06
172. A(C 18,C 19,H 64) 108.94 0.000059 -0.06 108.88
173. A(H 64,C 19,H 65) 107.69 -0.000017 0.01 107.70
174. A(C 18,C 19,H 65) 110.67 0.000008 0.04 110.71
175. A(C 19,C 20,C 21) 121.58 -0.000029 0.04 121.62
176. A(C 21,C 20,C 40) 120.07 -0.000043 -0.01 120.06
177. A(C 19,C 20,C 40) 118.26 0.000073 -0.04 118.22
178. A(C 20,C 21,C 22) 121.78 -0.000036 0.01 121.79
179. A(C 22,C 21,H 66) 118.01 0.000045 -0.02 117.99
180. A(C 20,C 21,H 66) 120.20 -0.000009 0.01 120.21
181. A(C 21,C 22,C 23) 121.78 -0.000048 -0.02 121.76
182. A(C 23,C 22,C 42) 119.72 0.000003 -0.01 119.71
183. A(C 21,C 22,C 42) 118.49 0.000045 0.03 118.52
184. A(C 22,C 23,C 24) 121.34 -0.000021 -0.00 121.34
185. A(C 24,C 23,H 67) 119.22 0.000013 0.01 119.23
186. A(C 22,C 23,H 67) 119.44 0.000008 -0.00 119.44
187. A(C 23,C 24,C 29) 119.06 -0.000006 0.03 119.09
188. A(C 23,C 24,C 25) 122.26 -0.000083 -0.04 122.21
189. A(C 25,C 24,C 29) 118.66 0.000088 0.02 118.67
190. A(C 24,C 25,C 26) 120.94 0.000027 0.01 120.94
191. A(C 26,C 25,H 68) 120.63 -0.000038 0.02 120.65
192. A(C 24,C 25,H 68) 118.44 0.000011 -0.03 118.41
193. A(C 25,C 26,C 27) 120.78 -0.000060 -0.02 120.76
194. A(C 27,C 26,H 69) 118.71 0.000056 -0.00 118.71
195. A(C 25,C 26,H 69) 120.51 0.000004 0.03 120.53
196. A(C 26,C 27,C 28) 119.40 0.000002 0.02 119.42
197. A(C 0,C 27,C 28) 119.21 -0.000067 0.02 119.23
198. A(C 0,C 27,C 26) 121.39 0.000064 -0.04 121.35
199. A(C 29,C 28,C 33) 119.60 -0.000117 0.11 119.71
200. A(C 27,C 28,C 33) 118.96 0.000002 -0.08 118.88
201. A(C 27,C 28,C 29) 121.01 0.000105 0.00 121.01
202. A(C 28,C 29,C 30) 120.71 0.000132 0.02 120.73
203. A(C 24,C 29,C 30) 120.11 0.000031 -0.01 120.10
204. A(C 24,C 29,C 28) 119.18 -0.000163 -0.02 119.17
205. A(C 31,C 30,C 42) 119.98 0.000018 0.03 120.00
206. A(C 29,C 30,C 42) 119.61 -0.000037 -0.01 119.60
207. A(C 29,C 30,C 31) 120.31 0.000022 -0.02 120.29
208. A(C 32,C 31,C 34) 119.93 0.000233 -0.05 119.89
209. A(C 30,C 31,C 34) 119.30 -0.000019 0.01 119.31
210. A(C 30,C 31,C 32) 120.75 -0.000213 0.03 120.79
211. A(C 31,C 32,C 33) 119.46 0.000191 0.07 119.53
212. A(C 5,C 32,C 33) 119.82 -0.000028 -0.02 119.79
213. A(C 5,C 32,C 31) 120.54 -0.000182 -0.05 120.50
214. A(C 28,C 33,C 32) 114.63 -0.000025 -0.03 114.61
215. A(C 2,C 33,C 32) 111.36 0.000093 -0.02 111.34
216. A(C 2,C 33,C 28) 112.50 0.000093 -0.07 112.43
217. A(C 32,C 33,H 70) 106.13 -0.000033 0.08 106.22
218. A(C 28,C 33,H 70) 104.81 -0.000053 0.11 104.91
219. A(C 2,C 33,H 70) 106.64 -0.000104 -0.06 106.58
220. A(C 35,C 34,C 36) 119.94 -0.000068 -0.02 119.92
221. A(C 31,C 34,C 36) 120.47 0.000004 -0.04 120.44
222. A(C 31,C 34,C 35) 119.58 0.000063 0.06 119.64
223. A(C 10,C 35,C 34) 118.75 0.000118 0.03 118.77
224. A(C 6,C 35,C 34) 119.11 -0.000134 -0.05 119.06
225. A(C 6,C 35,C 10) 122.14 0.000017 0.02 122.16
226. A(C 37,C 36,C 41) 120.22 -0.000092 -0.02 120.20
227. A(C 34,C 36,C 41) 119.70 0.000085 0.04 119.74
228. A(C 34,C 36,C 37) 120.07 0.000006 -0.01 120.05
229. A(C 36,C 37,C 38) 119.57 0.000044 -0.01 119.56
230. A(C 11,C 37,C 38) 120.85 -0.000088 -0.05 120.80
231. A(C 11,C 37,C 36) 119.40 0.000042 0.05 119.46
232. A(C 37,C 38,C 39) 119.85 0.000010 0.01 119.86
233. A(C 14,C 38,C 39) 119.00 0.000045 0.01 119.01
234. A(C 14,C 38,C 37) 121.13 -0.000056 -0.02 121.11
235. A(C 38,C 39,C 40) 119.80 -0.000033 -0.03 119.77
236. A(C 17,C 39,C 40) 120.34 -0.000017 0.05 120.40
237. A(C 17,C 39,C 38) 119.85 0.000049 -0.02 119.83
238. A(C 39,C 40,C 41) 119.88 0.000020 -0.01 119.86
239. A(C 20,C 40,C 41) 119.78 0.000027 0.03 119.81
240. A(C 20,C 40,C 39) 120.32 -0.000045 -0.02 120.30
241. A(C 40,C 41,C 42) 120.04 0.000044 0.01 120.05
242. A(C 36,C 41,C 42) 119.58 -0.000108 -0.01 119.57
243. A(C 36,C 41,C 40) 120.37 0.000064 0.01 120.37
244. A(C 30,C 42,C 41) 120.69 0.000021 -0.03 120.67
245. A(C 22,C 42,C 41) 119.37 -0.000045 -0.01 119.35
246. A(C 22,C 42,C 30) 119.94 0.000024 0.04 119.98
247. D(C 2,C 1,C 0,C 27) -1.25 -0.000067 0.46 -0.79
248. D(H 44,C 1,C 0,C 27) -177.49 -0.000084 0.55 -176.94
249. D(H 44,C 1,C 0,H 43) 1.19 0.000003 0.17 1.36
250. D(C 2,C 1,C 0,H 43) 177.42 0.000019 0.08 177.51
251. D(C 3,C 2,C 1,H 44) -33.69 -0.000031 -0.38 -34.07
252. D(C 33,C 2,C 1,C 0) 30.13 -0.000010 -0.33 29.81
253. D(C 33,C 2,C 1,H 44) -153.48 0.000005 -0.41 -153.89
254. D(H 45,C 2,C 1,H 44) 86.84 -0.000055 -0.51 86.32
255. D(H 45,C 2,C 1,C 0) -89.55 -0.000069 -0.43 -89.98
256. D(C 3,C 2,C 1,C 0) 149.92 -0.000045 -0.30 149.62
257. D(H 46,C 3,C 2,C 33) 174.46 0.000033 0.28 174.74
258. D(C 4,C 3,C 2,C 33) -64.71 0.000013 0.18 -64.53
259. D(C 4,C 3,C 2,C 1) 173.52 0.000078 0.17 173.68
260. D(H 47,C 3,C 2,C 33) 56.14 0.000018 0.32 56.46
261. D(H 46,C 3,C 2,C 1) 52.69 0.000097 0.26 52.95
262. D(H 47,C 3,C 2,H 45) 174.09 0.000126 0.36 174.45
263. D(C 4,C 3,C 2,H 45) 53.23 0.000121 0.23 53.46
264. D(H 47,C 3,C 2,C 1) -65.63 0.000083 0.30 -65.33
265. D(H 46,C 3,C 2,H 45) -67.59 0.000141 0.32 -67.27
266. D(H 48,C 4,C 3,C 2) -79.38 0.000167 -0.59 -79.97
267. D(C 5,C 4,C 3,C 2) 40.47 0.000061 -0.34 40.13
268. D(H 48,C 4,C 3,H 47) 160.57 0.000163 -0.76 159.82
269. D(H 49,C 4,C 3,C 2) 164.26 0.000229 -0.58 163.68
270. D(H 49,C 4,C 3,H 46) -73.85 0.000228 -0.73 -74.59
271. D(H 49,C 4,C 3,H 47) 44.22 0.000225 -0.75 43.47
272. D(C 5,C 4,C 3,H 46) 162.36 0.000059 -0.50 161.86
273. D(C 5,C 4,C 3,H 47) -79.57 0.000057 -0.51 -80.08
274. D(H 48,C 4,C 3,H 46) 42.50 0.000165 -0.75 41.76
275. D(C 6,C 5,C 4,H 48) -67.62 -0.000006 0.46 -67.16
276. D(C 6,C 5,C 4,H 49) 48.57 -0.000068 0.42 48.99
277. D(C 6,C 5,C 4,C 3) 171.94 0.000092 0.27 172.21
278. D(C 32,C 5,C 4,H 48) 108.91 -0.000199 0.47 109.39
279. D(C 32,C 5,C 4,H 49) -134.89 -0.000261 0.43 -134.46
280. D(C 32,C 5,C 4,C 3) -11.52 -0.000101 0.28 -11.24
281. D(C 35,C 6,C 5,C 4) -179.54 0.000089 0.32 -179.22
282. D(C 35,C 6,C 5,C 32) 3.88 0.000288 0.32 4.20
283. D(C 7,C 6,C 5,C 4) -2.62 -0.000173 0.50 -2.13
284. D(C 7,C 6,C 5,C 32) -179.20 0.000026 0.49 -178.71
285. D(H 51,C 7,C 6,C 35) 85.61 -0.000441 2.31 87.92
286. D(H 50,C 7,C 6,C 5) 27.31 -0.000200 2.01 29.32
287. D(C 8,C 7,C 6,C 35) -33.91 -0.000404 1.80 -32.11
288. D(C 8,C 7,C 6,C 5) 149.09 -0.000157 1.64 150.73
289. D(H 51,C 7,C 6,C 5) -91.39 -0.000194 2.15 -89.24
290. D(H 50,C 7,C 6,C 35) -155.69 -0.000447 2.17 -153.53
291. D(H 53,C 8,C 7,H 51) -177.85 0.000241 -1.78 -179.63
292. D(H 53,C 8,C 7,H 50) 64.35 0.000278 -1.70 62.64
293. D(H 52,C 8,C 7,H 51) 63.33 0.000236 -1.66 61.67
294. D(H 52,C 8,C 7,C 6) -177.32 0.000170 -1.15 -178.47
295. D(H 52,C 8,C 7,H 50) -54.47 0.000273 -1.58 -56.06
296. D(C 9,C 8,C 7,H 51) -58.20 0.000328 -1.65 -59.86
297. D(H 53,C 8,C 7,C 6) -58.50 0.000174 -1.27 -59.77
298. D(C 9,C 8,C 7,H 50) -176.00 0.000365 -1.58 -177.59
299. D(C 9,C 8,C 7,C 6) 61.15 0.000261 -1.15 60.00
300. D(H 55,C 9,C 8,H 53) -55.91 0.000116 -0.39 -56.30
301. D(H 55,C 9,C 8,C 7) -175.54 0.000110 -0.48 -176.02
302. D(H 55,C 9,C 8,H 52) 62.85 0.000125 -0.47 62.38
303. D(H 54,C 9,C 8,H 52) -54.43 0.000179 -0.54 -54.97
304. D(H 54,C 9,C 8,H 53) -173.19 0.000169 -0.46 -173.65
305. D(C 10,C 9,C 8,H 53) 65.12 0.000050 -0.26 64.85
306. D(H 54,C 9,C 8,C 7) 67.18 0.000164 -0.55 66.63
307. D(C 10,C 9,C 8,H 52) -176.12 0.000060 -0.34 -176.46
308. D(C 10,C 9,C 8,C 7) -54.51 0.000044 -0.36 -54.86
309. D(C 11,C 10,C 9,C 8) -158.74 -0.000117 0.91 -157.84
310. D(C 11,C 10,C 9,H 54) 79.64 -0.000225 1.08 80.72
311. D(C 35,C 10,C 9,H 55) 141.59 -0.000168 1.17 142.76
312. D(C 35,C 10,C 9,C 8) 20.86 -0.000165 1.16 22.02
313. D(C 11,C 10,C 9,H 55) -38.02 -0.000121 0.92 -37.10
314. D(C 35,C 10,C 9,H 54) -100.75 -0.000273 1.33 -99.42
315. D(C 37,C 11,C 10,C 35) -6.03 0.000097 -0.10 -6.13
316. D(C 37,C 11,C 10,C 9) 173.57 0.000049 0.15 173.72
317. D(C 12,C 11,C 10,C 35) 176.96 -0.000064 0.33 177.29
318. D(C 12,C 11,C 10,C 9) -3.44 -0.000111 0.58 -2.86
319. D(H 57,C 12,C 11,C 37) 138.18 -0.000230 1.88 140.05
320. D(H 57,C 12,C 11,C 10) -44.81 -0.000075 1.46 -43.35
321. D(H 56,C 12,C 11,C 37) -106.53 -0.000446 2.25 -104.28
322. D(H 56,C 12,C 11,C 10) 70.49 -0.000291 1.83 72.32
323. D(C 13,C 12,C 11,C 37) 16.30 -0.000361 2.08 18.38
324. D(C 13,C 12,C 11,C 10) -166.68 -0.000205 1.66 -165.02
325. D(H 59,C 13,C 12,H 56) -28.24 0.000747 -3.91 -32.16
326. D(H 58,C 13,C 12,H 57) -28.77 0.000728 -3.87 -32.63
327. D(H 58,C 13,C 12,H 56) -144.58 0.000747 -4.06 -148.64
328. D(H 58,C 13,C 12,C 11) 93.09 0.000717 -3.87 89.23
329. D(H 59,C 13,C 12,C 11) -150.58 0.000717 -3.72 -154.30
330. D(C 14,C 13,C 12,H 57) -150.29 0.000686 -3.55 -153.84
331. D(C 14,C 13,C 12,H 56) 93.90 0.000705 -3.75 90.15
332. D(H 59,C 13,C 12,H 57) 87.57 0.000728 -3.72 83.85
333. D(C 14,C 13,C 12,C 11) -28.43 0.000675 -3.55 -31.98
334. D(C 38,C 14,C 13,H 58) -97.83 -0.000652 3.47 -94.36
335. D(C 38,C 14,C 13,H 59) 146.99 -0.000481 3.16 150.14
336. D(C 15,C 14,C 13,H 58) 79.39 -0.000593 2.98 82.37
337. D(C 15,C 14,C 13,H 59) -35.78 -0.000422 2.66 -33.12
338. D(C 38,C 14,C 13,C 12) 24.66 -0.000529 3.13 27.79
339. D(C 15,C 14,C 13,C 12) -158.11 -0.000470 2.64 -155.47
340. D(H 60,C 15,C 14,C 38) 179.34 -0.000028 0.11 179.45
341. D(H 60,C 15,C 14,C 13) 2.09 -0.000095 0.61 2.69
342. D(C 16,C 15,C 14,C 38) -2.09 -0.000033 0.21 -1.88
343. D(C 16,C 15,C 14,C 13) -179.34 -0.000100 0.70 -178.64
344. D(H 61,C 16,C 15,C 14) -176.64 -0.000018 0.05 -176.60
345. D(C 17,C 16,C 15,H 60) -177.91 -0.000066 0.38 -177.54
346. D(C 17,C 16,C 15,C 14) 3.51 -0.000060 0.28 3.79
347. D(H 61,C 16,C 15,H 60) 1.93 -0.000024 0.15 2.07
348. D(C 39,C 17,C 16,H 61) -179.62 0.000023 -0.13 -179.75
349. D(C 39,C 17,C 16,C 15) 0.22 0.000066 -0.36 -0.14
350. D(C 18,C 17,C 16,H 61) 3.81 0.000048 -0.20 3.61
351. D(C 18,C 17,C 16,C 15) -176.35 0.000090 -0.43 -176.78
352. D(H 63,C 18,C 17,C 39) 160.34 -0.000033 0.31 160.65
353. D(H 62,C 18,C 17,C 39) -82.12 -0.000077 0.38 -81.74
354. D(H 62,C 18,C 17,C 16) 94.46 -0.000105 0.46 94.91
355. D(H 63,C 18,C 17,C 16) -23.08 -0.000061 0.39 -22.69
356. D(C 19,C 18,C 17,C 39) 37.62 -0.000062 0.36 37.98
357. D(C 19,C 18,C 17,C 16) -145.80 -0.000090 0.44 -145.36
358. D(H 65,C 19,C 18,H 63) 63.12 0.000055 -0.27 62.85
359. D(H 65,C 19,C 18,C 17) -174.27 0.000082 -0.30 -174.58
360. D(H 64,C 19,C 18,H 63) -55.10 0.000035 -0.26 -55.36
361. D(H 64,C 19,C 18,H 62) -173.26 0.000027 -0.30 -173.56
362. D(H 64,C 19,C 18,C 17) 67.51 0.000063 -0.30 67.21
363. D(C 20,C 19,C 18,H 63) -173.94 0.000060 -0.22 -174.16
364. D(H 65,C 19,C 18,H 62) -55.04 0.000046 -0.30 -55.35
365. D(C 20,C 19,C 18,H 62) 67.90 0.000052 -0.25 67.64
366. D(C 20,C 19,C 18,C 17) -51.33 0.000088 -0.25 -51.59
367. D(C 40,C 20,C 19,H 65) 161.58 0.000028 -0.05 161.54
368. D(C 40,C 20,C 19,H 64) -80.92 0.000014 -0.04 -80.97
369. D(C 40,C 20,C 19,C 18) 38.47 0.000037 -0.11 38.35
370. D(C 21,C 20,C 19,H 65) -21.82 0.000042 -0.17 -22.00
371. D(C 21,C 20,C 19,H 64) 95.67 0.000028 -0.17 95.50
372. D(C 21,C 20,C 19,C 18) -144.94 0.000051 -0.24 -145.18
373. D(C 22,C 21,C 20,C 19) -173.57 0.000029 -0.02 -173.59
374. D(H 66,C 21,C 20,C 40) -178.60 0.000041 -0.16 -178.76
375. D(H 66,C 21,C 20,C 19) 4.87 0.000023 -0.03 4.84
376. D(C 22,C 21,C 20,C 40) 2.97 0.000047 -0.15 2.81
377. D(C 42,C 22,C 21,H 66) -175.05 0.000020 -0.21 -175.26
378. D(C 42,C 22,C 21,C 20) 3.41 0.000013 -0.22 3.20
379. D(C 23,C 22,C 21,H 66) 3.72 0.000001 -0.23 3.49
380. D(C 23,C 22,C 21,C 20) -177.81 -0.000006 -0.23 -178.05
381. D(H 67,C 23,C 22,C 42) -178.04 0.000032 -0.11 -178.15
382. D(H 67,C 23,C 22,C 21) 3.20 0.000050 -0.09 3.11
383. D(C 24,C 23,C 22,C 42) 2.47 0.000060 -0.16 2.31
384. D(C 24,C 23,C 22,C 21) -176.29 0.000079 -0.14 -176.43
385. D(C 29,C 24,C 23,H 67) -177.59 0.000020 -0.25 -177.85
386. D(C 29,C 24,C 23,C 22) 1.91 -0.000008 -0.21 1.70
387. D(C 25,C 24,C 23,H 67) 0.55 -0.000026 -0.15 0.40
388. D(C 25,C 24,C 23,C 22) -179.95 -0.000055 -0.10 -180.06
389. D(H 68,C 25,C 24,C 29) -179.67 0.000049 -0.12 -179.79
390. D(H 68,C 25,C 24,C 23) 2.18 0.000096 -0.23 1.95
391. D(C 26,C 25,C 24,C 29) 0.78 0.000078 -0.19 0.59
392. D(C 26,C 25,C 24,C 23) -177.37 0.000126 -0.30 -177.67
393. D(H 69,C 26,C 25,H 68) 0.52 -0.000028 -0.03 0.49
394. D(H 69,C 26,C 25,C 24) -179.95 -0.000057 0.04 -179.90
395. D(C 27,C 26,C 25,H 68) -178.63 -0.000000 -0.11 -178.75
396. D(C 27,C 26,C 25,C 24) 0.90 -0.000030 -0.04 0.86
397. D(C 28,C 27,C 26,H 69) 179.48 -0.000025 0.13 179.61
398. D(C 28,C 27,C 26,C 25) -1.35 -0.000052 0.21 -1.14
399. D(C 0,C 27,C 26,H 69) -1.49 -0.000117 0.61 -0.88
400. D(C 0,C 27,C 26,C 25) 177.67 -0.000144 0.69 178.37
401. D(C 28,C 27,C 0,H 43) 169.10 -0.000038 0.25 169.35
402. D(C 28,C 27,C 0,C 1) -12.18 0.000045 -0.11 -12.29
403. D(C 26,C 27,C 0,H 43) -9.93 0.000053 -0.24 -10.16
404. D(C 26,C 27,C 0,C 1) 168.80 0.000135 -0.60 168.20
405. D(C 33,C 28,C 27,C 26) 172.57 -0.000021 0.15 172.72
406. D(C 33,C 28,C 27,C 0) -6.47 0.000067 -0.32 -6.80
407. D(C 29,C 28,C 27,C 26) 0.08 0.000087 -0.14 -0.06
408. D(C 29,C 28,C 27,C 0) -178.97 0.000175 -0.61 -179.57
409. D(C 30,C 29,C 28,C 33) 9.70 0.000014 -0.34 9.36
410. D(C 30,C 29,C 28,C 27) -177.86 -0.000085 -0.07 -177.92
411. D(C 24,C 29,C 28,C 33) -170.86 0.000058 -0.37 -171.23
412. D(C 24,C 29,C 28,C 27) 1.59 -0.000041 -0.10 1.49
413. D(C 30,C 29,C 24,C 25) 177.45 0.000004 0.23 177.67
414. D(C 30,C 29,C 24,C 23) -4.35 -0.000044 0.33 -4.02
415. D(C 28,C 29,C 24,C 25) -2.00 -0.000041 0.26 -1.74
416. D(C 28,C 29,C 24,C 23) 176.21 -0.000088 0.36 176.57
417. D(C 42,C 30,C 29,C 28) -178.19 0.000083 -0.11 -178.30
418. D(C 42,C 30,C 29,C 24) 2.37 0.000040 -0.08 2.29
419. D(C 31,C 30,C 29,C 28) 5.43 0.000020 -0.11 5.32
420. D(C 31,C 30,C 29,C 24) -174.01 -0.000023 -0.08 -174.09
421. D(C 34,C 31,C 30,C 42) -3.26 -0.000073 0.40 -2.86
422. D(C 34,C 31,C 30,C 29) 173.10 -0.000012 0.41 173.50
423. D(C 32,C 31,C 30,C 42) 177.92 -0.000107 0.34 178.26
424. D(C 32,C 31,C 30,C 29) -5.72 -0.000046 0.34 -5.38
425. D(C 33,C 32,C 31,C 34) 172.04 -0.000013 -0.18 171.86
426. D(C 33,C 32,C 31,C 30) -9.15 0.000018 -0.11 -9.26
427. D(C 5,C 32,C 31,C 34) -3.12 0.000243 -0.55 -3.67
428. D(C 5,C 32,C 31,C 30) 175.69 0.000274 -0.49 175.20
429. D(C 33,C 32,C 5,C 6) -175.89 -0.000140 -0.06 -175.95
430. D(C 33,C 32,C 5,C 4) 7.60 0.000046 -0.07 7.53
431. D(C 31,C 32,C 5,C 6) -0.75 -0.000387 0.33 -0.41
432. D(C 31,C 32,C 5,C 4) -177.26 -0.000200 0.33 -176.93
433. D(H 70,C 33,C 32,C 5) 82.89 -0.000128 -0.13 82.77
434. D(C 28,C 33,C 32,C 31) 22.87 0.000034 -0.34 22.53
435. D(C 28,C 33,C 32,C 5) -161.94 -0.000227 0.05 -161.89
436. D(C 2,C 33,C 32,C 5) -32.78 -0.000034 -0.09 -32.87
437. D(H 70,C 33,C 28,C 29) 92.75 -0.000089 0.72 93.47
438. D(H 70,C 33,C 28,C 27) -79.85 0.000000 0.44 -79.40
439. D(C 32,C 33,C 28,C 29) -23.18 -0.000003 0.56 -22.62
440. D(C 32,C 33,C 28,C 27) 164.22 0.000087 0.28 164.50
441. D(C 2,C 33,C 28,C 29) -151.77 -0.000198 0.67 -151.10
442. D(C 2,C 33,C 28,C 27) 35.63 -0.000108 0.40 36.03
443. D(H 70,C 33,C 2,H 45) -172.04 0.000026 0.04 -172.00
444. D(H 70,C 33,C 2,C 3) -54.67 0.000112 -0.02 -54.69
445. D(H 70,C 33,C 2,C 1) 69.07 0.000009 -0.04 69.03
446. D(C 32,C 33,C 2,H 45) -56.68 -0.000024 0.09 -56.59
447. D(C 32,C 33,C 2,C 3) 60.69 0.000062 0.03 60.72
448. D(C 2,C 33,C 32,C 31) 152.02 0.000228 -0.47 151.55
449. D(C 32,C 33,C 2,C 1) -175.57 -0.000041 0.01 -175.56
450. D(C 28,C 33,C 2,H 45) 73.60 0.000103 -0.01 73.59
451. D(C 28,C 33,C 2,C 3) -169.03 0.000189 -0.07 -169.10
452. D(H 70,C 33,C 32,C 31) -92.30 0.000133 -0.51 -92.82
453. D(C 28,C 33,C 2,C 1) -45.30 0.000086 -0.09 -45.39
454. D(C 36,C 34,C 31,C 32) -175.14 0.000015 0.06 -175.08
455. D(C 36,C 34,C 31,C 30) 6.04 -0.000013 -0.01 6.03
456. D(C 35,C 34,C 31,C 32) 3.85 -0.000010 0.13 3.99
457. D(C 35,C 34,C 31,C 30) -174.97 -0.000038 0.07 -174.91
458. D(C 10,C 35,C 34,C 31) 179.53 -0.000148 0.64 180.16
459. D(C 6,C 35,C 34,C 36) 178.22 -0.000098 0.57 178.79
460. D(C 6,C 35,C 34,C 31) -0.78 -0.000074 0.50 -0.28
461. D(C 34,C 35,C 10,C 11) 6.69 0.000075 -0.45 6.24
462. D(C 34,C 35,C 10,C 9) -172.91 0.000122 -0.70 -173.61
463. D(C 6,C 35,C 10,C 11) -172.99 -0.000000 -0.31 -173.30
464. D(C 6,C 35,C 10,C 9) 7.40 0.000047 -0.56 6.84
465. D(C 34,C 35,C 6,C 7) 179.89 0.000178 -0.88 179.02
466. D(C 34,C 35,C 6,C 5) -3.10 -0.000062 -0.73 -3.83
467. D(C 10,C 35,C 6,C 7) -0.42 0.000255 -1.02 -1.44
468. D(C 10,C 35,C 34,C 36) -1.48 -0.000172 0.71 -0.77
469. D(C 10,C 35,C 6,C 5) 176.59 0.000015 -0.87 175.72
470. D(C 41,C 36,C 34,C 35) 176.74 0.000131 -0.55 176.19
471. D(C 41,C 36,C 34,C 31) -4.27 0.000108 -0.48 -4.75
472. D(C 37,C 36,C 34,C 35) -4.35 0.000081 -0.42 -4.78
473. D(C 37,C 36,C 34,C 31) 174.63 0.000058 -0.35 174.28
474. D(C 38,C 37,C 36,C 34) -179.66 0.000055 -0.19 -179.86
475. D(C 11,C 37,C 36,C 41) -176.00 0.000040 0.01 -175.99
476. D(C 11,C 37,C 36,C 34) 5.11 0.000088 -0.12 4.99
477. D(C 38,C 37,C 11,C 12) 1.87 0.000003 0.04 1.91
478. D(C 38,C 37,C 11,C 10) -175.09 -0.000149 0.46 -174.63
479. D(C 36,C 37,C 11,C 12) 177.04 -0.000024 -0.03 177.01
480. D(C 38,C 37,C 36,C 41) -0.77 0.000007 -0.06 -0.83
481. D(C 36,C 37,C 11,C 10) 0.08 -0.000176 0.39 0.47
482. D(C 39,C 38,C 37,C 36) -3.54 0.000120 -0.54 -4.08
483. D(C 39,C 38,C 37,C 11) 171.62 0.000093 -0.61 171.01
484. D(C 14,C 38,C 37,C 36) 177.68 0.000125 -0.56 177.12
485. D(C 14,C 38,C 37,C 11) -7.16 0.000098 -0.62 -7.79
486. D(C 39,C 38,C 14,C 15) -2.96 0.000112 -0.59 -3.55
487. D(C 39,C 38,C 14,C 13) 174.26 0.000161 -1.08 173.19
488. D(C 37,C 38,C 14,C 15) 175.84 0.000106 -0.57 175.26
489. D(C 37,C 38,C 14,C 13) -6.95 0.000155 -1.06 -8.00
490. D(C 40,C 39,C 38,C 14) -174.54 -0.000157 0.72 -173.82
491. D(C 17,C 39,C 38,C 37) -172.20 -0.000091 0.49 -171.71
492. D(C 17,C 39,C 38,C 14) 6.61 -0.000098 0.51 7.12
493. D(C 40,C 39,C 17,C 18) -7.47 0.000043 -0.17 -7.63
494. D(C 40,C 39,C 17,C 16) 175.89 0.000074 -0.25 175.64
495. D(C 38,C 39,C 17,C 18) 171.38 -0.000017 0.05 171.43
496. D(C 40,C 39,C 38,C 37) 6.66 -0.000150 0.70 7.36
497. D(C 38,C 39,C 17,C 16) -5.26 0.000014 -0.03 -5.29
498. D(C 41,C 40,C 20,C 21) -6.81 -0.000060 0.32 -6.48
499. D(C 41,C 40,C 20,C 19) 169.84 -0.000046 0.20 170.04
500. D(C 39,C 40,C 20,C 21) 175.00 -0.000097 0.48 175.49
501. D(C 39,C 40,C 20,C 19) -8.35 -0.000084 0.36 -7.99
502. D(C 41,C 40,C 39,C 38) -5.49 0.000050 -0.27 -5.76
503. D(C 41,C 40,C 39,C 17) 173.36 -0.000009 -0.05 173.30
504. D(C 20,C 40,C 39,C 38) 172.70 0.000087 -0.43 172.27
505. D(C 20,C 40,C 39,C 17) -8.45 0.000029 -0.21 -8.67
506. D(C 42,C 41,C 40,C 39) -177.67 0.000051 -0.27 -177.94
507. D(C 42,C 41,C 40,C 20) 4.13 0.000015 -0.11 4.02
508. D(C 36,C 41,C 40,C 39) 1.18 0.000078 -0.33 0.85
509. D(C 36,C 41,C 40,C 20) -177.02 0.000042 -0.17 -177.19
510. D(C 42,C 41,C 36,C 37) -179.20 -0.000078 0.44 -178.76
511. D(C 42,C 41,C 36,C 34) -0.30 -0.000127 0.57 0.27
512. D(C 40,C 41,C 36,C 37) 1.95 -0.000107 0.50 2.45
513. D(C 40,C 41,C 36,C 34) -179.15 -0.000155 0.63 -178.52
514. D(C 30,C 42,C 41,C 36) 3.06 0.000042 -0.17 2.89
515. D(C 22,C 42,C 41,C 40) 2.23 0.000047 -0.25 1.98
516. D(C 22,C 42,C 41,C 36) -176.62 0.000018 -0.20 -176.82
517. D(C 41,C 42,C 30,C 31) -1.28 0.000053 -0.31 -1.59
518. D(C 41,C 42,C 30,C 29) -177.66 -0.000010 -0.32 -177.98
519. D(C 22,C 42,C 30,C 31) 178.41 0.000077 -0.29 178.12
520. D(C 22,C 42,C 30,C 29) 2.02 0.000014 -0.29 1.73
521. D(C 41,C 42,C 22,C 23) 175.23 -0.000041 0.43 175.66
522. D(C 41,C 42,C 22,C 21) -5.97 -0.000060 0.42 -5.56
523. D(C 30,C 42,C 22,C 23) -4.47 -0.000064 0.41 -4.05
524. D(C 30,C 42,C 41,C 40) -178.08 0.000070 -0.23 -178.31
525. D(C 30,C 42,C 22,C 21) 174.34 -0.000084 0.39 174.73
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 60 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.949989 -2.558747 4.503342
C 5.823864 -2.087573 3.264254
C 6.946245 -1.361531 2.583459
C 6.952485 -1.538753 1.070061
C 8.023411 -0.647567 0.445293
C 9.325663 -0.571638 1.209259
C 10.407345 0.082346 0.631730
C 10.308742 0.666128 -0.749436
C 11.231986 1.867014 -0.879259
C 12.667089 1.435653 -0.624091
C 12.800377 0.745200 0.705814
C 14.023297 0.684446 1.331880
C 15.230089 1.259272 0.638188
C 16.580111 0.843755 1.218661
C 16.569139 0.606575 2.697948
C 17.734736 0.727693 3.419200
C 17.757030 0.484880 4.791280
C 16.629103 0.043420 5.439748
C 16.608566 -0.156648 6.927029
C 15.725723 -1.340379 7.301425
C 14.369288 -1.222047 6.671235
C 13.248914 -1.655887 7.305220
C 11.982534 -1.669382 6.661510
C 10.832233 -2.074791 7.321678
C 9.604993 -2.154783 6.659984
C 8.420560 -2.567028 7.314690
C 7.246534 -2.681035 6.632783
C 7.185821 -2.407680 5.249610
C 8.328552 -1.996962 4.587573
C 9.546099 -1.847072 5.270687
C 10.701554 -1.384497 4.596478
C 10.618302 -0.951885 3.226191
C 9.431112 -1.084013 2.507028
C 8.293757 -1.868971 3.094008
C 11.751089 -0.364994 2.615164
C 11.646131 0.160899 1.305481
C 12.992488 -0.318842 3.298336
C 14.138723 0.155315 2.641842
C 15.389057 0.194461 3.341707
C 15.441975 -0.161030 4.707541
C 14.285058 -0.707338 5.343685
C 13.075321 -0.775395 4.647758
C 11.910687 -1.277868 5.291368
H 5.124287 -3.045889 5.002825
H 4.888045 -2.157593 2.728044
H 6.847872 -0.288164 2.808926
H 5.979367 -1.280924 0.645193
H 7.148929 -2.587887 0.835771
H 7.625232 0.371782 0.377903
H 8.217393 -0.988488 -0.574617
H 9.286731 0.969346 -0.974718
H 10.599541 -0.095855 -1.481502
H 11.141833 2.309281 -1.873731
H 10.945256 2.623079 -0.144435
H 12.996776 0.763033 -1.424240
H 13.313090 2.315466 -0.649247
H 15.149620 2.352585 0.660112
H 15.203061 0.959839 -0.412329
H 16.920744 -0.077853 0.732793
H 17.320757 1.613452 0.987148
H 18.642142 1.036243 2.919068
H 18.671689 0.639913 5.345967
H 16.208304 0.751969 7.391836
H 17.622880 -0.302195 7.303984
H 16.191814 -2.261435 6.931925
H 15.634752 -1.426426 8.385908
H 13.306905 -2.027983 8.319106
H 10.886206 -2.341749 8.368047
H 8.469395 -2.796225 8.369758
H 6.345097 -2.995168 7.140019
H 8.405199 -2.904384 2.716543
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.243850 -4.835332 8.510083
1 C 6.0000 0 12.011 11.005508 -3.944942 6.168547
2 C 6.0000 0 12.011 13.126500 -2.572920 4.882030
3 C 6.0000 0 12.011 13.138293 -2.907822 2.022121
4 C 6.0000 0 12.011 15.162049 -1.223724 0.841481
5 C 6.0000 0 12.011 17.622949 -1.080239 2.285169
6 C 6.0000 0 12.011 19.667031 0.155612 1.193798
7 C 6.0000 0 12.011 19.480700 1.258799 -1.416229
8 C 6.0000 0 12.011 21.225378 3.528145 -1.661559
9 C 6.0000 0 12.011 23.937329 2.712991 -1.179361
10 C 6.0000 0 12.011 24.189207 1.408224 1.333796
11 C 6.0000 0 12.011 26.500190 1.293416 2.516889
12 C 6.0000 0 12.011 28.780697 2.379680 1.206000
13 C 6.0000 0 12.011 31.331870 1.594465 2.302935
14 C 6.0000 0 12.011 31.311134 1.146261 5.098383
15 C 6.0000 0 12.011 33.513794 1.375141 6.461351
16 C 6.0000 0 12.011 33.555924 0.916290 9.054207
17 C 6.0000 0 12.011 31.424451 0.082051 10.279633
18 C 6.0000 0 12.011 31.385641 -0.296022 13.090187
19 C 6.0000 0 12.011 29.717309 -2.532950 13.797694
20 C 6.0000 0 12.011 27.154019 -2.309333 12.606808
21 C 6.0000 0 12.011 25.036820 -3.129172 13.804866
22 C 6.0000 0 12.011 22.643708 -3.154675 12.588429
23 C 6.0000 0 12.011 20.469953 -3.920786 13.835967
24 C 6.0000 0 12.011 18.150806 -4.071950 12.585546
25 C 6.0000 0 12.011 15.912551 -4.850980 13.822762
26 C 6.0000 0 12.011 13.693965 -5.066422 12.534143
27 C 6.0000 0 12.011 13.579234 -4.549855 9.920325
28 C 6.0000 0 12.011 15.738683 -3.773711 8.669256
29 C 6.0000 0 12.011 18.039514 -3.490460 9.960155
30 C 6.0000 0 12.011 20.223006 -2.616319 8.686085
31 C 6.0000 0 12.011 20.065683 -1.798801 6.096618
32 C 6.0000 0 12.011 17.822219 -2.048488 4.737596
33 C 6.0000 0 12.011 15.672930 -3.531844 5.846827
34 C 6.0000 0 12.011 22.206339 -0.689739 4.941944
35 C 6.0000 0 12.011 22.007998 0.304055 2.467001
36 C 6.0000 0 12.011 24.552244 -0.602524 6.232952
37 C 6.0000 0 12.011 26.718314 0.293502 4.992358
38 C 6.0000 0 12.011 29.081104 0.367478 6.314910
39 C 6.0000 0 12.011 29.181103 -0.304303 8.895963
40 C 6.0000 0 12.011 26.994848 -1.336675 10.098101
41 C 6.0000 0 12.011 24.708776 -1.465285 8.782989
42 C 6.0000 0 12.011 22.507936 -2.414821 9.999237
43 H 1.0000 0 1.008 9.683499 -5.755897 9.453970
44 H 1.0000 0 1.008 9.237067 -4.077260 5.155255
45 H 1.0000 0 1.008 12.940604 -0.544551 5.308102
46 H 1.0000 0 1.008 11.299367 -2.420596 1.219239
47 H 1.0000 0 1.008 13.509518 -4.890398 1.579378
48 H 1.0000 0 1.008 14.409600 0.702567 0.714133
49 H 1.0000 0 1.008 15.528623 -1.867972 -1.085870
50 H 1.0000 0 1.008 17.549378 1.831799 -1.841950
51 H 1.0000 0 1.008 20.030229 -0.181140 -2.799633
52 H 1.0000 0 1.008 21.055013 4.363908 -3.540838
53 H 1.0000 0 1.008 20.683536 4.956902 -0.272942
54 H 1.0000 0 1.008 24.560347 1.441924 -2.691424
55 H 1.0000 0 1.008 25.158093 4.375597 -1.226898
56 H 1.0000 0 1.008 28.628633 4.445742 1.247431
57 H 1.0000 0 1.008 28.729621 1.813832 -0.779188
58 H 1.0000 0 1.008 31.975573 -0.147121 1.384778
59 H 1.0000 0 1.008 32.731487 3.048983 1.865440
60 H 1.0000 0 1.008 35.228543 1.958215 5.516240
61 H 1.0000 0 1.008 35.284379 1.209260 10.102413
62 H 1.0000 0 1.008 30.629256 1.421015 13.968546
63 H 1.0000 0 1.008 33.302418 -0.571065 13.802529
64 H 1.0000 0 1.008 30.598094 -4.273492 13.099441
65 H 1.0000 0 1.008 29.545400 -2.695555 15.847069
66 H 1.0000 0 1.008 25.146406 -3.832333 15.720831
67 H 1.0000 0 1.008 20.571947 -4.425264 15.813316
68 H 1.0000 0 1.008 16.004837 -5.284100 15.816550
69 H 1.0000 0 1.008 11.990495 -5.660047 13.492681
70 H 1.0000 0 1.008 15.883524 -5.488491 5.133522
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:01.008
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.34315667031894
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5136922 -0.108514E+03 0.781E-02 1.50 0.0 T
2 -108.5136930 -0.777364E-06 0.460E-02 1.50 1.0 T
3 -108.5136921 0.895505E-06 0.431E-03 1.50 2.8 T
4 -108.5136934 -0.123832E-05 0.116E-03 1.50 10.2 T
5 -108.5136934 -0.279297E-07 0.614E-04 1.50 19.3 T
6 -108.5136934 -0.645619E-08 0.260E-04 1.50 45.7 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6499587 -17.6863
... ... ... ...
94 2.0000 -0.3840338 -10.4501
95 2.0000 -0.3826060 -10.4112
96 2.0000 -0.3818938 -10.3919
97 2.0000 -0.3734774 -10.1628
98 2.0000 -0.3670521 -9.9880
99 2.0000 -0.3627759 -9.8716
100 2.0000 -0.3343598 -9.0984 (HOMO)
101 -0.2791959 -7.5973 (LUMO)
102 -0.2452034 -6.6723
103 -0.2392282 -6.5097
104 -0.2281367 -6.2079
105 -0.2188107 -5.9541
... ... ...
200 0.7617623 20.7286
-------------------------------------------------------------
HL-Gap 0.0551639 Eh 1.5011 eV
Fermi-level -0.3067778 Eh -8.3479 eV
SCC (total) 0 d, 0 h, 0 min, 0.141 sec
SCC setup ... 0 min, 0.001 sec ( 0.476%)
Dispersion ... 0 min, 0.002 sec ( 1.085%)
classical contributions ... 0 min, 0.000 sec ( 0.256%)
integral evaluation ... 0 min, 0.021 sec ( 14.570%)
iterations ... 0 min, 0.042 sec ( 30.003%)
molecular gradient ... 0 min, 0.075 sec ( 53.018%)
printout ... 0 min, 0.001 sec ( 0.581%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.582267167251 Eh ::
:: gradient norm 0.005164936448 Eh/a0 ::
:: HOMO-LUMO gap 1.501085513796 eV ::
::.................................................::
:: SCC energy -108.513693386926 Eh ::
:: -> isotropic ES 0.005578552823 Eh ::
:: -> anisotropic ES 0.012007603274 Eh ::
:: -> anisotropic XC 0.046692051128 Eh ::
:: -> dispersion -0.113058174665 Eh ::
:: repulsion energy 1.931721380363 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.582267167251 Eh |
| GRADIENT NORM 0.005164936448 Eh/α |
| HOMO-LUMO GAP 1.501085513796 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:01.179
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.171 sec
* cpu-time: 0 d, 0 h, 0 min, 0.170 sec
* ratio c/w: 0.994 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.141 sec
* cpu-time: 0 d, 0 h, 0 min, 0.140 sec
* ratio c/w: 0.993 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.582267167250
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.582267167 Eh
Current gradient norm .... 0.005164936 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 .... 0.782178902
Lowest eigenvalues of augmented Hessian:
-0.002202623 0.003345251 0.006558509 0.014128450 0.015418858
Length of the computed step .... 0.796561888
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.002203
iter: 1 x= -0.003665 g= 372.237845 f(x)= 0.544511
iter: 2 x= -0.005400 g= 127.343882 f(x)= 0.220942
iter: 3 x= -0.006957 g= 51.042979 f(x)= 0.079445
iter: 4 x= -0.007743 g= 27.070912 f(x)= 0.021268
iter: 5 x= -0.007875 g= 20.556249 f(x)= 0.002716
iter: 6 x= -0.007878 g= 19.673474 f(x)= 0.000059
iter: 7 x= -0.007878 g= 19.654067 f(x)= 0.000000
iter: 8 x= -0.007878 g= 19.654058 f(x)= 0.000000
The output lambda is .... -0.007878 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0397309695 RMS(Int)= 0.4742118982
Iter 1: RMS(Cart)= 0.0007701709 RMS(Int)= 0.0003488445
Iter 2: RMS(Cart)= 0.0000386834 RMS(Int)= 0.0000209120
Iter 3: RMS(Cart)= 0.0000022558 RMS(Int)= 0.0000012212
Iter 4: RMS(Cart)= 0.0000001296 RMS(Int)= 0.0000000807
Iter 5: RMS(Cart)= 0.0000000082 RMS(Int)= 0.0000000050
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008689483 0.0000050000 NO
RMS gradient 0.0001452039 0.0001000000 NO
MAX gradient 0.0007089979 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0746796273 0.0040000000 NO
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.51
Max(Dihed) 4.28 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3316 -0.000019 -0.0000 1.3316
2. B(C 2,C 1) 1.5001 -0.000090 -0.0002 1.5000
3. B(C 3,C 2) 1.5238 0.000037 0.0000 1.5238
4. B(C 4,C 3) 1.5269 -0.000068 0.0001 1.5270
5. B(C 5,C 4) 1.5117 0.000024 -0.0003 1.5114
6. B(C 6,C 5) 1.3897 0.000319 0.0007 1.3904
7. B(C 7,C 6) 1.5027 -0.000062 0.0000 1.5027
8. B(C 8,C 7) 1.5203 -0.000080 -0.0000 1.5203
9. B(C 9,C 8) 1.5201 -0.000025 0.0001 1.5202
10. B(C 10,C 9) 1.5044 -0.000073 -0.0000 1.5044
11. B(C 11,C 10) 1.3752 0.000516 -0.0006 1.3746
12. B(C 12,C 11) 1.5060 0.000008 0.0002 1.5062
13. B(C 13,C 12) 1.5271 -0.000038 -0.0008 1.5264
14. B(C 14,C 13) 1.4982 -0.000000 -0.0004 1.4978
15. B(C 15,C 14) 1.3760 0.000252 -0.0006 1.3755
16. B(C 16,C 15) 1.3936 -0.000110 0.0006 1.3942
17. B(C 17,C 16) 1.3739 0.000247 -0.0002 1.3737
18. B(C 18,C 17) 1.5008 0.000015 -0.0000 1.5008
19. B(C 19,C 18) 1.5234 -0.000012 0.0002 1.5237
20. B(C 20,C 19) 1.5004 0.000017 0.0001 1.5005
21. B(C 21,C 20) 1.3585 0.000117 -0.0001 1.3584
22. B(C 22,C 21) 1.4207 -0.000030 0.0001 1.4208
23. B(C 23,C 22) 1.3869 0.000091 -0.0000 1.3868
24. B(C 24,C 23) 1.3966 0.000013 0.0000 1.3966
25. B(C 25,C 24) 1.4147 -0.000036 -0.0000 1.4147
26. B(C 26,C 25) 1.3625 0.000022 -0.0000 1.3625
27. B(C 27,C 26) 1.4112 0.000015 -0.0000 1.4112
28. B(C 27,C 0) 1.4516 -0.000010 -0.0001 1.4515
29. B(C 28,C 27) 1.3830 0.000061 0.0001 1.3831
30. B(C 29,C 28) 1.4041 -0.000095 -0.0001 1.4040
31. B(C 29,C 24) 1.4242 0.000075 0.0000 1.4242
32. B(C 30,C 29) 1.4155 -0.000037 0.0001 1.4155
33. B(C 31,C 30) 1.4394 -0.000031 -0.0002 1.4392
34. B(C 32,C 31) 1.3943 0.000073 0.0001 1.3944
35. B(C 32,C 5) 1.3992 0.000193 -0.0005 1.3987
36. B(C 33,C 32) 1.5014 -0.000066 0.0002 1.5017
37. B(C 33,C 28) 1.4994 0.000105 0.0002 1.4997
38. B(C 33,C 2) 1.5277 -0.000047 0.0002 1.5279
39. B(C 34,C 31) 1.4146 -0.000240 0.0002 1.4147
40. B(C 35,C 34) 1.4152 0.000191 0.0001 1.4153
41. B(C 35,C 10) 1.4259 -0.000273 0.0003 1.4263
42. B(C 35,C 6) 1.4123 0.000233 -0.0007 1.4117
43. B(C 36,C 34) 1.4177 -0.000127 -0.0001 1.4176
44. B(C 37,C 36) 1.4034 -0.000033 -0.0002 1.4032
45. B(C 37,C 11) 1.4175 -0.000251 0.0003 1.4178
46. B(C 38,C 37) 1.4334 0.000171 -0.0003 1.4331
47. B(C 38,C 14) 1.4060 -0.000382 0.0006 1.4066
48. B(C 39,C 38) 1.4123 -0.000009 -0.0006 1.4118
49. B(C 39,C 17) 1.4097 -0.000225 0.0002 1.4099
50. B(C 40,C 39) 1.4288 0.000069 -0.0001 1.4288
51. B(C 40,C 20) 1.4263 -0.000055 -0.0000 1.4263
52. B(C 41,C 40) 1.3973 -0.000052 0.0001 1.3973
53. B(C 41,C 36) 1.4270 0.000094 -0.0001 1.4269
54. B(C 42,C 41) 1.4224 -0.000014 -0.0000 1.4223
55. B(C 42,C 30) 1.3987 0.000019 0.0001 1.3988
56. B(C 42,C 22) 1.4268 -0.000037 -0.0000 1.4268
57. B(H 43,C 0) 1.0810 0.000005 -0.0000 1.0810
58. B(H 44,C 1) 1.0808 0.000012 -0.0000 1.0808
59. B(H 45,C 2) 1.1012 -0.000000 0.0001 1.1013
60. B(H 46,C 3) 1.0927 0.000017 0.0000 1.0927
61. B(H 47,C 3) 1.0928 -0.000040 -0.0000 1.0928
62. B(H 48,C 4) 1.0964 -0.000009 -0.0002 1.0962
63. B(H 49,C 4) 1.0927 0.000071 0.0002 1.0929
64. B(H 50,C 7) 1.0896 0.000058 0.0004 1.0900
65. B(H 51,C 7) 1.0959 -0.000027 -0.0001 1.0959
66. B(H 52,C 8) 1.0921 0.000020 0.0000 1.0921
67. B(H 53,C 8) 1.0926 -0.000012 0.0001 1.0927
68. B(H 54,C 9) 1.0961 0.000015 0.0000 1.0961
69. B(H 55,C 9) 1.0918 0.000024 -0.0003 1.0915
70. B(H 56,C 12) 1.0965 0.000029 0.0001 1.0966
71. B(H 57,C 12) 1.0927 0.000012 -0.0003 1.0924
72. B(H 58,C 13) 1.0961 0.000010 0.0001 1.0962
73. B(H 59,C 13) 1.0930 0.000005 -0.0001 1.0928
74. B(H 60,C 15) 1.0811 -0.000001 -0.0000 1.0811
75. B(H 61,C 16) 1.0809 -0.000005 0.0000 1.0809
76. B(H 62,C 18) 1.0963 0.000001 -0.0001 1.0962
77. B(H 63,C 18) 1.0918 0.000001 -0.0000 1.0918
78. B(H 64,C 19) 1.0964 0.000005 0.0000 1.0964
79. B(H 65,C 19) 1.0917 -0.000005 -0.0000 1.0917
80. B(H 66,C 21) 1.0816 -0.000007 0.0000 1.0816
81. B(H 67,C 23) 1.0812 -0.000007 -0.0000 1.0812
82. B(H 68,C 25) 1.0808 0.000005 0.0000 1.0808
83. B(H 69,C 26) 1.0810 -0.000011 -0.0000 1.0810
84. B(H 70,C 33) 1.1077 0.000042 -0.0003 1.1074
85. A(C 1,C 0,C 27) 121.48 0.000041 -0.04 121.44
86. A(C 27,C 0,H 43) 117.37 0.000013 0.02 117.38
87. A(C 1,C 0,H 43) 121.13 -0.000052 0.02 121.15
88. A(C 0,C 1,C 2) 121.51 0.000040 -0.02 121.50
89. A(C 0,C 1,H 44) 121.38 -0.000034 0.01 121.39
90. A(C 2,C 1,H 44) 117.00 -0.000006 0.00 117.01
91. A(C 33,C 2,H 45) 109.52 0.000100 -0.05 109.47
92. A(C 3,C 2,C 33) 106.84 -0.000031 0.06 106.90
93. A(C 1,C 2,H 45) 108.18 -0.000025 0.03 108.21
94. A(C 1,C 2,C 33) 110.34 -0.000017 0.03 110.36
95. A(C 1,C 2,C 3) 113.42 -0.000003 -0.02 113.41
96. A(C 3,C 2,H 45) 108.49 -0.000018 -0.05 108.43
97. A(C 2,C 3,C 4) 109.96 -0.000082 0.06 110.02
98. A(C 4,C 3,H 46) 109.14 0.000019 0.02 109.16
99. A(C 2,C 3,H 47) 108.99 0.000075 0.04 109.02
100. A(C 4,C 3,H 47) 110.28 0.000023 -0.02 110.25
101. A(C 2,C 3,H 46) 110.80 -0.000009 -0.10 110.70
102. A(H 46,C 3,H 47) 107.65 -0.000023 -0.00 107.65
103. A(C 3,C 4,H 48) 108.24 -0.000052 0.07 108.31
104. A(C 3,C 4,H 49) 108.92 0.000001 -0.01 108.91
105. A(C 5,C 4,H 48) 107.29 -0.000045 0.16 107.45
106. A(C 3,C 4,C 5) 115.26 0.000139 -0.04 115.22
107. A(H 48,C 4,H 49) 107.29 -0.000001 -0.01 107.28
108. A(C 5,C 4,H 49) 109.54 -0.000050 -0.15 109.39
109. A(C 4,C 5,C 6) 118.96 0.000120 -0.13 118.83
110. A(C 4,C 5,C 32) 121.01 -0.000118 0.10 121.11
111. A(C 6,C 5,C 32) 119.94 -0.000014 0.03 119.97
112. A(C 7,C 6,C 35) 118.32 -0.000156 0.29 118.61
113. A(C 5,C 6,C 35) 120.71 0.000021 -0.04 120.66
114. A(C 5,C 6,C 7) 120.91 0.000125 -0.24 120.68
115. A(C 6,C 7,H 51) 109.05 -0.000039 0.14 109.19
116. A(C 8,C 7,H 50) 109.40 -0.000051 -0.17 109.23
117. A(C 6,C 7,H 50) 111.08 0.000007 -0.28 110.80
118. A(C 6,C 7,C 8) 110.21 0.000036 0.22 110.43
119. A(H 50,C 7,H 51) 107.71 0.000016 -0.03 107.68
120. A(C 8,C 7,H 51) 109.33 0.000033 0.13 109.46
121. A(C 7,C 8,C 9) 109.56 -0.000080 0.18 109.75
122. A(C 9,C 8,H 52) 110.22 -0.000038 -0.04 110.19
123. A(C 7,C 8,H 52) 110.33 0.000058 -0.07 110.26
124. A(C 9,C 8,H 53) 109.34 0.000117 -0.04 109.31
125. A(H 52,C 8,H 53) 108.09 -0.000031 -0.01 108.08
126. A(C 7,C 8,H 53) 109.26 -0.000023 -0.03 109.22
127. A(C 8,C 9,H 55) 109.03 -0.000006 -0.02 109.01
128. A(C 10,C 9,H 55) 109.74 0.000000 0.13 109.88
129. A(C 8,C 9,C 10) 111.24 0.000000 -0.08 111.16
130. A(C 10,C 9,H 54) 109.70 0.000025 -0.09 109.61
131. A(C 8,C 9,H 54) 109.61 0.000032 -0.06 109.55
132. A(H 54,C 9,H 55) 107.44 -0.000054 0.12 107.56
133. A(C 11,C 10,C 35) 120.68 -0.000167 0.02 120.70
134. A(C 9,C 10,C 35) 119.22 0.000107 -0.10 119.12
135. A(C 9,C 10,C 11) 120.10 0.000059 0.08 120.18
136. A(C 10,C 11,C 37) 120.64 -0.000041 -0.04 120.60
137. A(C 12,C 11,C 37) 120.19 0.000242 -0.28 119.91
138. A(C 10,C 11,C 12) 119.08 -0.000196 0.30 119.38
139. A(H 56,C 12,H 57) 106.90 -0.000106 0.20 107.10
140. A(C 13,C 12,H 57) 108.22 0.000104 -0.10 108.13
141. A(C 11,C 12,C 13) 115.43 0.000031 -0.47 114.96
142. A(C 11,C 12,H 57) 108.57 -0.000079 0.30 108.87
143. A(C 13,C 12,H 56) 109.18 0.000095 0.05 109.23
144. A(C 11,C 12,H 56) 108.21 -0.000057 0.06 108.28
145. A(C 12,C 13,C 14) 114.32 -0.000121 -0.44 113.89
146. A(H 58,C 13,H 59) 106.72 -0.000137 0.17 106.88
147. A(C 12,C 13,H 59) 109.08 0.000071 0.07 109.15
148. A(C 14,C 13,H 59) 109.00 0.000001 0.33 109.34
149. A(C 14,C 13,H 58) 107.87 -0.000008 0.01 107.88
150. A(C 12,C 13,H 58) 109.57 0.000189 -0.11 109.46
151. A(C 13,C 14,C 15) 119.83 -0.000366 0.49 120.32
152. A(C 15,C 14,C 38) 119.79 0.000021 -0.00 119.78
153. A(C 13,C 14,C 38) 120.31 0.000347 -0.51 119.80
154. A(C 14,C 15,C 16) 120.95 -0.000016 -0.04 120.91
155. A(C 16,C 15,H 60) 119.46 0.000051 -0.00 119.46
156. A(C 14,C 15,H 60) 119.58 -0.000036 0.05 119.62
157. A(C 15,C 16,H 61) 119.59 0.000064 -0.02 119.57
158. A(C 17,C 16,H 61) 119.91 0.000017 -0.01 119.90
159. A(C 15,C 16,C 17) 120.50 -0.000081 0.02 120.53
160. A(C 18,C 17,C 39) 118.94 0.000115 -0.13 118.80
161. A(C 16,C 17,C 39) 119.52 -0.000023 -0.00 119.52
162. A(C 16,C 17,C 18) 121.45 -0.000094 0.14 121.60
163. A(C 19,C 18,H 62) 109.16 0.000039 -0.01 109.16
164. A(C 19,C 18,H 63) 110.48 0.000029 -0.00 110.48
165. A(H 62,C 18,H 63) 107.66 -0.000023 0.03 107.68
166. A(C 17,C 18,H 63) 110.32 0.000010 0.03 110.34
167. A(C 17,C 18,H 62) 108.34 -0.000017 0.04 108.38
168. A(C 17,C 18,C 19) 110.80 -0.000039 -0.08 110.72
169. A(C 20,C 19,H 65) 110.37 0.000008 0.00 110.38
170. A(C 20,C 19,H 64) 108.00 -0.000014 -0.01 107.99
171. A(C 18,C 19,C 20) 111.06 -0.000036 0.03 111.09
172. A(C 18,C 19,H 64) 108.88 0.000023 -0.05 108.83
173. A(H 64,C 19,H 65) 107.70 -0.000007 0.00 107.70
174. A(C 18,C 19,H 65) 110.71 0.000026 0.02 110.73
175. A(C 19,C 20,C 21) 121.63 0.000001 0.04 121.67
176. A(C 21,C 20,C 40) 120.06 -0.000044 -0.01 120.05
177. A(C 19,C 20,C 40) 118.22 0.000043 -0.04 118.18
178. A(C 20,C 21,C 22) 121.79 -0.000028 0.01 121.80
179. A(C 22,C 21,H 66) 117.99 0.000012 -0.02 117.97
180. A(C 20,C 21,H 66) 120.21 0.000016 0.01 120.22
181. A(C 21,C 22,C 23) 121.77 -0.000056 -0.01 121.76
182. A(C 23,C 22,C 42) 119.71 0.000007 -0.01 119.69
183. A(C 21,C 22,C 42) 118.52 0.000048 0.02 118.53
184. A(C 22,C 23,C 24) 121.34 -0.000058 0.00 121.34
185. A(C 24,C 23,H 67) 119.23 0.000047 -0.00 119.22
186. A(C 22,C 23,H 67) 119.44 0.000011 -0.00 119.43
187. A(C 23,C 24,C 29) 119.09 0.000009 0.02 119.11
188. A(C 23,C 24,C 25) 122.22 -0.000119 -0.02 122.20
189. A(C 25,C 24,C 29) 118.67 0.000109 -0.00 118.67
190. A(C 24,C 25,C 26) 120.94 0.000048 -0.00 120.94
191. A(C 26,C 25,H 68) 120.65 -0.000001 0.02 120.67
192. A(C 24,C 25,H 68) 118.41 -0.000047 -0.01 118.39
193. A(C 25,C 26,C 27) 120.76 -0.000111 -0.00 120.76
194. A(C 27,C 26,H 69) 118.71 0.000050 -0.01 118.69
195. A(C 25,C 26,H 69) 120.53 0.000060 0.01 120.54
196. A(C 26,C 27,C 28) 119.42 -0.000005 0.01 119.43
197. A(C 0,C 27,C 28) 119.23 -0.000018 0.02 119.25
198. A(C 0,C 27,C 26) 121.36 0.000022 -0.04 121.32
199. A(C 29,C 28,C 33) 119.71 -0.000103 0.11 119.82
200. A(C 27,C 28,C 33) 118.88 -0.000064 -0.05 118.83
201. A(C 27,C 28,C 29) 121.02 0.000159 -0.02 120.99
202. A(C 28,C 29,C 30) 120.73 0.000164 -0.01 120.72
203. A(C 24,C 29,C 30) 120.10 0.000037 -0.01 120.09
204. A(C 24,C 29,C 28) 119.17 -0.000201 0.02 119.19
205. A(C 31,C 30,C 42) 120.00 0.000048 0.02 120.02
206. A(C 29,C 30,C 42) 119.60 -0.000058 -0.01 119.59
207. A(C 29,C 30,C 31) 120.30 0.000014 -0.02 120.27
208. A(C 32,C 31,C 34) 119.89 0.000221 -0.07 119.82
209. A(C 30,C 31,C 34) 119.31 -0.000018 0.01 119.32
210. A(C 30,C 31,C 32) 120.78 -0.000203 0.06 120.84
211. A(C 31,C 32,C 33) 119.53 0.000219 0.01 119.54
212. A(C 5,C 32,C 33) 119.80 -0.000077 0.02 119.82
213. A(C 5,C 32,C 31) 120.52 -0.000156 -0.00 120.52
214. A(C 28,C 33,C 32) 114.61 -0.000087 -0.03 114.58
215. A(C 2,C 33,C 32) 111.34 0.000128 -0.08 111.26
216. A(C 2,C 33,C 28) 112.44 0.000087 -0.12 112.32
217. A(C 32,C 33,H 70) 106.22 -0.000013 0.11 106.32
218. A(C 28,C 33,H 70) 104.91 -0.000010 0.11 105.02
219. A(C 2,C 33,H 70) 106.58 -0.000129 0.04 106.62
220. A(C 35,C 34,C 36) 119.92 -0.000097 -0.01 119.91
221. A(C 31,C 34,C 36) 120.44 0.000023 -0.03 120.40
222. A(C 31,C 34,C 35) 119.64 0.000074 0.05 119.69
223. A(C 10,C 35,C 34) 118.78 0.000170 0.01 118.78
224. A(C 6,C 35,C 34) 119.07 -0.000152 -0.02 119.05
225. A(C 6,C 35,C 10) 122.15 -0.000018 0.01 122.16
226. A(C 37,C 36,C 41) 120.20 -0.000117 -0.01 120.20
227. A(C 34,C 36,C 41) 119.74 0.000100 0.02 119.77
228. A(C 34,C 36,C 37) 120.05 0.000016 -0.02 120.03
229. A(C 36,C 37,C 38) 119.55 0.000045 -0.02 119.53
230. A(C 11,C 37,C 38) 120.80 -0.000165 -0.02 120.78
231. A(C 11,C 37,C 36) 119.47 0.000119 0.04 119.51
232. A(C 37,C 38,C 39) 119.87 0.000024 0.01 119.88
233. A(C 14,C 38,C 39) 119.02 0.000028 0.02 119.04
234. A(C 14,C 38,C 37) 121.10 -0.000051 -0.02 121.08
235. A(C 38,C 39,C 40) 119.77 -0.000054 -0.03 119.74
236. A(C 17,C 39,C 40) 120.40 -0.000026 0.07 120.47
237. A(C 17,C 39,C 38) 119.83 0.000079 -0.04 119.79
238. A(C 39,C 40,C 41) 119.86 0.000009 -0.02 119.84
239. A(C 20,C 40,C 41) 119.81 0.000030 0.03 119.83
240. A(C 20,C 40,C 39) 120.30 -0.000038 -0.01 120.29
241. A(C 40,C 41,C 42) 120.05 0.000033 0.01 120.06
242. A(C 36,C 41,C 42) 119.56 -0.000139 0.00 119.56
243. A(C 36,C 41,C 40) 120.38 0.000107 -0.01 120.37
244. A(C 30,C 42,C 41) 120.66 -0.000013 -0.02 120.64
245. A(C 22,C 42,C 41) 119.36 -0.000046 -0.01 119.35
246. A(C 22,C 42,C 30) 119.98 0.000059 0.03 120.01
247. D(C 2,C 1,C 0,C 27) -0.80 -0.000029 0.29 -0.51
248. D(H 44,C 1,C 0,C 27) -176.94 -0.000023 0.29 -176.66
249. D(H 44,C 1,C 0,H 43) 1.36 0.000027 0.05 1.41
250. D(C 2,C 1,C 0,H 43) 177.51 0.000021 0.05 177.56
251. D(C 3,C 2,C 1,H 44) -34.07 -0.000101 -0.01 -34.09
252. D(C 33,C 2,C 1,C 0) 29.80 -0.000040 -0.10 29.70
253. D(C 33,C 2,C 1,H 44) -153.89 -0.000047 -0.10 -153.99
254. D(H 45,C 2,C 1,H 44) 86.32 -0.000143 -0.07 86.26
255. D(H 45,C 2,C 1,C 0) -89.98 -0.000136 -0.07 -90.05
256. D(C 3,C 2,C 1,C 0) 149.62 -0.000094 -0.02 149.60
257. D(H 46,C 3,C 2,C 33) 174.74 0.000060 0.07 174.81
258. D(C 4,C 3,C 2,C 33) -64.53 0.000024 0.07 -64.46
259. D(C 4,C 3,C 2,C 1) 173.68 0.000069 0.01 173.69
260. D(H 47,C 3,C 2,C 33) 56.46 0.000048 0.11 56.57
261. D(H 46,C 3,C 2,C 1) 52.95 0.000105 0.00 52.95
262. D(H 47,C 3,C 2,H 45) 174.45 0.000140 0.05 174.49
263. D(C 4,C 3,C 2,H 45) 53.46 0.000115 0.01 53.47
264. D(H 47,C 3,C 2,C 1) -65.33 0.000093 0.04 -65.29
265. D(H 46,C 3,C 2,H 45) -67.27 0.000152 0.01 -67.27
266. D(H 48,C 4,C 3,C 2) -79.97 0.000118 -0.52 -80.49
267. D(C 5,C 4,C 3,C 2) 40.13 0.000113 -0.30 39.83
268. D(H 48,C 4,C 3,H 47) 159.82 0.000063 -0.60 159.22
269. D(H 49,C 4,C 3,C 2) 163.68 0.000148 -0.55 163.13
270. D(H 49,C 4,C 3,H 46) -74.59 0.000096 -0.62 -75.20
271. D(H 49,C 4,C 3,H 47) 43.47 0.000092 -0.62 42.85
272. D(C 5,C 4,C 3,H 46) 161.86 0.000061 -0.37 161.49
273. D(C 5,C 4,C 3,H 47) -80.08 0.000058 -0.38 -80.45
274. D(H 48,C 4,C 3,H 46) 41.76 0.000066 -0.59 41.17
275. D(C 6,C 5,C 4,H 48) -67.16 0.000046 0.20 -66.96
276. D(C 6,C 5,C 4,H 49) 48.99 -0.000006 0.21 49.19
277. D(C 6,C 5,C 4,C 3) 172.21 0.000057 0.03 172.24
278. D(C 32,C 5,C 4,H 48) 109.39 -0.000166 0.55 109.94
279. D(C 32,C 5,C 4,H 49) -134.46 -0.000219 0.56 -133.90
280. D(C 32,C 5,C 4,C 3) -11.23 -0.000156 0.38 -10.85
281. D(C 35,C 6,C 5,C 4) -179.21 0.000042 0.24 -178.97
282. D(C 35,C 6,C 5,C 32) 4.20 0.000256 -0.11 4.09
283. D(C 7,C 6,C 5,C 4) -2.12 -0.000201 0.71 -1.41
284. D(C 7,C 6,C 5,C 32) -178.71 0.000013 0.36 -178.35
285. D(H 51,C 7,C 6,C 35) 87.92 -0.000310 2.08 89.99
286. D(H 50,C 7,C 6,C 5) 29.32 -0.000079 1.52 30.84
287. D(C 8,C 7,C 6,C 35) -32.11 -0.000347 1.70 -30.41
288. D(C 8,C 7,C 6,C 5) 150.74 -0.000115 1.25 151.99
289. D(H 51,C 7,C 6,C 5) -89.24 -0.000077 1.64 -87.60
290. D(H 50,C 7,C 6,C 35) -153.52 -0.000311 1.96 -151.56
291. D(H 53,C 8,C 7,H 51) -179.62 0.000136 -1.45 -181.07
292. D(H 53,C 8,C 7,H 50) 62.64 0.000128 -1.38 61.26
293. D(H 52,C 8,C 7,H 51) 61.67 0.000154 -1.37 60.30
294. D(H 52,C 8,C 7,C 6) -178.47 0.000148 -0.98 -179.45
295. D(H 52,C 8,C 7,H 50) -56.06 0.000146 -1.31 -57.37
296. D(C 9,C 8,C 7,H 51) -59.86 0.000217 -1.40 -61.25
297. D(H 53,C 8,C 7,C 6) -59.77 0.000131 -1.05 -60.82
298. D(C 9,C 8,C 7,H 50) -177.59 0.000209 -1.33 -178.92
299. D(C 9,C 8,C 7,C 6) 60.00 0.000211 -1.00 59.00
300. D(H 55,C 9,C 8,H 53) -56.30 0.000080 -0.47 -56.77
301. D(H 55,C 9,C 8,C 7) -176.02 0.000085 -0.52 -176.54
302. D(H 55,C 9,C 8,H 52) 62.38 0.000090 -0.53 61.86
303. D(H 54,C 9,C 8,H 52) -54.97 0.000141 -0.63 -55.59
304. D(H 54,C 9,C 8,H 53) -173.66 0.000130 -0.57 -174.22
305. D(C 10,C 9,C 8,H 53) 64.85 0.000077 -0.37 64.49
306. D(H 54,C 9,C 8,C 7) 66.63 0.000136 -0.62 66.01
307. D(C 10,C 9,C 8,H 52) -176.46 0.000087 -0.42 -176.88
308. D(C 10,C 9,C 8,C 7) -54.86 0.000082 -0.42 -55.28
309. D(C 11,C 10,C 9,C 8) -157.84 -0.000113 0.84 -156.99
310. D(C 11,C 10,C 9,H 54) 80.72 -0.000171 1.03 81.75
311. D(C 35,C 10,C 9,H 55) 142.76 -0.000172 1.11 143.87
312. D(C 35,C 10,C 9,C 8) 22.02 -0.000165 1.10 23.12
313. D(C 11,C 10,C 9,H 55) -37.10 -0.000120 0.86 -36.24
314. D(C 35,C 10,C 9,H 54) -99.42 -0.000223 1.28 -98.14
315. D(C 37,C 11,C 10,C 35) -6.13 0.000084 -0.19 -6.32
316. D(C 37,C 11,C 10,C 9) 173.73 0.000032 0.07 173.79
317. D(C 12,C 11,C 10,C 35) 177.29 -0.000042 0.31 177.60
318. D(C 12,C 11,C 10,C 9) -2.86 -0.000094 0.56 -2.29
319. D(H 57,C 12,C 11,C 37) 140.04 -0.000230 1.97 142.02
320. D(H 57,C 12,C 11,C 10) -43.36 -0.000114 1.49 -41.87
321. D(H 56,C 12,C 11,C 37) -104.28 -0.000427 2.40 -101.88
322. D(H 56,C 12,C 11,C 10) 72.32 -0.000311 1.92 74.24
323. D(C 13,C 12,C 11,C 37) 18.37 -0.000326 2.19 20.56
324. D(C 13,C 12,C 11,C 10) -165.03 -0.000210 1.71 -163.32
325. D(H 59,C 13,C 12,H 56) -32.16 0.000691 -4.10 -36.26
326. D(H 58,C 13,C 12,H 57) -32.64 0.000691 -4.06 -36.70
327. D(H 58,C 13,C 12,H 56) -148.65 0.000709 -4.28 -152.93
328. D(H 58,C 13,C 12,C 11) 89.22 0.000688 -4.07 85.15
329. D(H 59,C 13,C 12,C 11) -154.29 0.000671 -3.88 -158.18
330. D(C 14,C 13,C 12,H 57) -153.84 0.000644 -3.70 -157.54
331. D(C 14,C 13,C 12,H 56) 90.15 0.000662 -3.91 86.24
332. D(H 59,C 13,C 12,H 57) 83.85 0.000673 -3.88 79.97
333. D(C 14,C 13,C 12,C 11) -31.99 0.000642 -3.70 -35.68
334. D(C 38,C 14,C 13,H 58) -94.36 -0.000629 3.60 -90.76
335. D(C 38,C 14,C 13,H 59) 150.13 -0.000464 3.22 153.35
336. D(C 15,C 14,C 13,H 58) 82.38 -0.000591 3.17 85.55
337. D(C 15,C 14,C 13,H 59) -33.13 -0.000425 2.79 -30.34
338. D(C 38,C 14,C 13,C 12) 27.78 -0.000473 3.18 30.96
339. D(C 15,C 14,C 13,C 12) -155.48 -0.000435 2.75 -152.73
340. D(H 60,C 15,C 14,C 38) 179.45 -0.000019 0.10 179.55
341. D(H 60,C 15,C 14,C 13) 2.69 -0.000068 0.54 3.24
342. D(C 16,C 15,C 14,C 38) -1.88 -0.000027 0.20 -1.67
343. D(C 16,C 15,C 14,C 13) -178.64 -0.000076 0.64 -177.99
344. D(H 61,C 16,C 15,C 14) -176.60 -0.000017 0.06 -176.54
345. D(C 17,C 16,C 15,H 60) -177.54 -0.000059 0.37 -177.16
346. D(C 17,C 16,C 15,C 14) 3.79 -0.000050 0.27 4.06
347. D(H 61,C 16,C 15,H 60) 2.07 -0.000026 0.16 2.23
348. D(C 39,C 17,C 16,H 61) -179.75 0.000019 -0.13 -179.88
349. D(C 39,C 17,C 16,C 15) -0.14 0.000052 -0.34 -0.49
350. D(C 18,C 17,C 16,H 61) 3.61 0.000044 -0.21 3.40
351. D(C 18,C 17,C 16,C 15) -176.78 0.000077 -0.43 -177.20
352. D(H 63,C 18,C 17,C 39) 160.65 -0.000037 0.33 160.98
353. D(H 62,C 18,C 17,C 39) -81.74 -0.000069 0.40 -81.34
354. D(H 62,C 18,C 17,C 16) 94.91 -0.000098 0.49 95.40
355. D(H 63,C 18,C 17,C 16) -22.70 -0.000067 0.42 -22.28
356. D(C 19,C 18,C 17,C 39) 37.98 -0.000055 0.37 38.35
357. D(C 19,C 18,C 17,C 16) -145.36 -0.000085 0.46 -144.91
358. D(H 65,C 19,C 18,H 63) 62.85 0.000053 -0.23 62.62
359. D(H 65,C 19,C 18,C 17) -174.58 0.000060 -0.26 -174.84
360. D(H 64,C 19,C 18,H 63) -55.36 0.000032 -0.22 -55.58
361. D(H 64,C 19,C 18,H 62) -173.56 0.000019 -0.25 -173.81
362. D(H 64,C 19,C 18,C 17) 67.21 0.000039 -0.24 66.96
363. D(C 20,C 19,C 18,H 63) -174.16 0.000057 -0.20 -174.36
364. D(H 65,C 19,C 18,H 62) -55.35 0.000040 -0.26 -55.61
365. D(C 20,C 19,C 18,H 62) 67.64 0.000043 -0.23 67.41
366. D(C 20,C 19,C 18,C 17) -51.59 0.000063 -0.22 -51.81
367. D(C 40,C 20,C 19,H 65) 161.54 0.000066 -0.15 161.39
368. D(C 40,C 20,C 19,H 64) -80.97 0.000053 -0.14 -81.12
369. D(C 40,C 20,C 19,C 18) 38.35 0.000052 -0.19 38.16
370. D(C 21,C 20,C 19,H 65) -22.00 0.000076 -0.26 -22.26
371. D(C 21,C 20,C 19,H 64) 95.49 0.000064 -0.26 95.23
372. D(C 21,C 20,C 19,C 18) -145.18 0.000062 -0.30 -145.49
373. D(C 22,C 21,C 20,C 19) -173.59 0.000030 -0.08 -173.67
374. D(H 66,C 21,C 20,C 40) -178.76 0.000040 -0.18 -178.94
375. D(H 66,C 21,C 20,C 19) 4.84 0.000026 -0.06 4.78
376. D(C 22,C 21,C 20,C 40) 2.81 0.000043 -0.20 2.61
377. D(C 42,C 22,C 21,H 66) -175.26 0.000014 -0.17 -175.44
378. D(C 42,C 22,C 21,C 20) 3.20 0.000010 -0.15 3.04
379. D(C 23,C 22,C 21,H 66) 3.49 -0.000010 -0.12 3.37
380. D(C 23,C 22,C 21,C 20) -178.05 -0.000014 -0.11 -178.15
381. D(H 67,C 23,C 22,C 42) -178.15 0.000033 -0.13 -178.28
382. D(H 67,C 23,C 22,C 21) 3.11 0.000057 -0.18 2.93
383. D(C 24,C 23,C 22,C 42) 2.31 0.000051 -0.19 2.12
384. D(C 24,C 23,C 22,C 21) -176.43 0.000075 -0.24 -176.67
385. D(C 29,C 24,C 23,H 67) -177.84 0.000002 -0.18 -178.02
386. D(C 29,C 24,C 23,C 22) 1.70 -0.000015 -0.11 1.58
387. D(C 25,C 24,C 23,H 67) 0.40 -0.000040 -0.02 0.38
388. D(C 25,C 24,C 23,C 22) 179.94 -0.000057 0.04 179.98
389. D(H 68,C 25,C 24,C 29) -179.79 0.000044 -0.15 -179.95
390. D(H 68,C 25,C 24,C 23) 1.95 0.000088 -0.31 1.65
391. D(C 26,C 25,C 24,C 29) 0.59 0.000062 -0.22 0.37
392. D(C 26,C 25,C 24,C 23) -177.66 0.000105 -0.37 -178.03
393. D(H 69,C 26,C 25,H 68) 0.48 -0.000030 0.01 0.50
394. D(H 69,C 26,C 25,C 24) -179.91 -0.000048 0.08 -179.83
395. D(C 27,C 26,C 25,H 68) -178.75 -0.000009 -0.05 -178.80
396. D(C 27,C 26,C 25,C 24) 0.86 -0.000028 0.01 0.87
397. D(C 28,C 27,C 26,H 69) 179.61 -0.000021 0.13 179.74
398. D(C 28,C 27,C 26,C 25) -1.14 -0.000040 0.20 -0.94
399. D(C 0,C 27,C 26,H 69) -0.88 -0.000065 0.45 -0.43
400. D(C 0,C 27,C 26,C 25) 178.36 -0.000085 0.52 178.88
401. D(C 28,C 27,C 0,H 43) 169.34 -0.000006 0.10 169.45
402. D(C 28,C 27,C 0,C 1) -12.29 0.000042 -0.13 -12.42
403. D(C 26,C 27,C 0,H 43) -10.16 0.000039 -0.22 -10.38
404. D(C 26,C 27,C 0,C 1) 168.20 0.000086 -0.44 167.76
405. D(C 33,C 28,C 27,C 26) 172.72 -0.000011 0.12 172.84
406. D(C 33,C 28,C 27,C 0) -6.80 0.000033 -0.19 -6.99
407. D(C 29,C 28,C 27,C 26) -0.06 0.000074 -0.19 -0.25
408. D(C 29,C 28,C 27,C 0) -179.57 0.000117 -0.50 -180.08
409. D(C 30,C 29,C 28,C 33) 9.36 0.000004 -0.22 9.14
410. D(C 30,C 29,C 28,C 27) -177.92 -0.000078 0.08 -177.85
411. D(C 24,C 29,C 28,C 33) -171.23 0.000040 -0.32 -171.54
412. D(C 24,C 29,C 28,C 27) 1.49 -0.000042 -0.02 1.48
413. D(C 30,C 29,C 24,C 25) 177.67 0.000011 0.13 177.80
414. D(C 30,C 29,C 24,C 23) -4.02 -0.000033 0.27 -3.75
415. D(C 28,C 29,C 24,C 25) -1.74 -0.000026 0.22 -1.53
416. D(C 28,C 29,C 24,C 23) 176.56 -0.000070 0.36 176.93
417. D(C 42,C 30,C 29,C 28) -178.30 0.000076 -0.21 -178.52
418. D(C 42,C 30,C 29,C 24) 2.29 0.000041 -0.12 2.17
419. D(C 31,C 30,C 29,C 28) 5.32 0.000006 -0.08 5.24
420. D(C 31,C 30,C 29,C 24) -174.09 -0.000029 0.01 -174.07
421. D(C 34,C 31,C 30,C 42) -2.86 -0.000068 0.39 -2.47
422. D(C 34,C 31,C 30,C 29) 173.50 -0.000002 0.25 173.75
423. D(C 32,C 31,C 30,C 42) 178.26 -0.000091 0.37 178.63
424. D(C 32,C 31,C 30,C 29) -5.38 -0.000025 0.24 -5.14
425. D(C 33,C 32,C 31,C 34) 171.87 -0.000011 -0.09 171.78
426. D(C 33,C 32,C 31,C 30) -9.26 0.000010 -0.08 -9.33
427. D(C 5,C 32,C 31,C 34) -3.68 0.000200 -0.69 -4.37
428. D(C 5,C 32,C 31,C 30) 175.20 0.000221 -0.68 174.52
429. D(C 33,C 32,C 5,C 6) -175.95 -0.000130 0.08 -175.87
430. D(C 33,C 32,C 5,C 4) 7.53 0.000080 -0.27 7.26
431. D(C 31,C 32,C 5,C 6) -0.41 -0.000328 0.69 0.27
432. D(C 31,C 32,C 5,C 4) -176.93 -0.000118 0.34 -176.60
433. D(H 70,C 33,C 32,C 5) 82.76 -0.000145 0.17 82.94
434. D(C 28,C 33,C 32,C 31) 22.52 -0.000000 -0.23 22.29
435. D(C 28,C 33,C 32,C 5) -161.90 -0.000213 0.37 -161.53
436. D(C 2,C 33,C 32,C 5) -32.87 -0.000051 0.11 -32.76
437. D(H 70,C 33,C 28,C 29) 93.47 -0.000028 0.56 94.03
438. D(H 70,C 33,C 28,C 27) -79.40 0.000036 0.26 -79.14
439. D(C 32,C 33,C 28,C 29) -22.62 0.000040 0.37 -22.25
440. D(C 32,C 33,C 28,C 27) 164.50 0.000104 0.07 164.58
441. D(C 2,C 33,C 28,C 29) -151.10 -0.000144 0.61 -150.49
442. D(C 2,C 33,C 28,C 27) 36.03 -0.000080 0.31 36.34
443. D(H 70,C 33,C 2,H 45) -172.00 0.000053 -0.06 -172.06
444. D(H 70,C 33,C 2,C 3) -54.69 0.000068 -0.12 -54.81
445. D(H 70,C 33,C 2,C 1) 69.03 0.000033 -0.09 68.94
446. D(C 32,C 33,C 2,H 45) -56.59 0.000030 0.04 -56.54
447. D(C 32,C 33,C 2,C 3) 60.72 0.000045 -0.02 60.70
448. D(C 2,C 33,C 32,C 31) 151.55 0.000162 -0.49 151.06
449. D(C 32,C 33,C 2,C 1) -175.56 0.000010 0.02 -175.54
450. D(C 28,C 33,C 2,H 45) 73.58 0.000097 -0.16 73.43
451. D(C 28,C 33,C 2,C 3) -169.11 0.000111 -0.22 -169.33
452. D(H 70,C 33,C 32,C 31) -92.82 0.000067 -0.43 -93.24
453. D(C 28,C 33,C 2,C 1) -45.39 0.000076 -0.18 -45.57
454. D(C 36,C 34,C 31,C 32) -175.08 0.000019 0.03 -175.05
455. D(C 36,C 34,C 31,C 30) 6.03 -0.000000 0.01 6.05
456. D(C 35,C 34,C 31,C 32) 3.99 -0.000003 0.13 4.11
457. D(C 35,C 34,C 31,C 30) -174.91 -0.000022 0.11 -174.79
458. D(C 10,C 35,C 34,C 31) -179.84 -0.000103 0.57 -179.26
459. D(C 6,C 35,C 34,C 36) 178.79 -0.000076 0.54 179.33
460. D(C 6,C 35,C 34,C 31) -0.28 -0.000055 0.44 0.16
461. D(C 34,C 35,C 10,C 11) 6.24 0.000039 -0.35 5.89
462. D(C 34,C 35,C 10,C 9) -173.61 0.000091 -0.61 -174.22
463. D(C 6,C 35,C 10,C 11) -173.31 -0.000009 -0.21 -173.52
464. D(C 6,C 35,C 10,C 9) 6.84 0.000043 -0.47 6.37
465. D(C 34,C 35,C 6,C 7) 179.01 0.000165 -0.88 178.14
466. D(C 34,C 35,C 6,C 5) -3.82 -0.000064 -0.45 -4.27
467. D(C 10,C 35,C 6,C 7) -1.44 0.000215 -1.02 -2.46
468. D(C 10,C 35,C 34,C 36) -0.77 -0.000123 0.67 -0.10
469. D(C 10,C 35,C 6,C 5) 175.72 -0.000014 -0.59 175.13
470. D(C 41,C 36,C 34,C 35) 176.19 0.000101 -0.59 175.60
471. D(C 41,C 36,C 34,C 31) -4.75 0.000081 -0.49 -5.24
472. D(C 37,C 36,C 34,C 35) -4.78 0.000067 -0.45 -5.23
473. D(C 37,C 36,C 34,C 31) 174.28 0.000047 -0.35 173.93
474. D(C 38,C 37,C 36,C 34) -179.86 0.000031 -0.17 -180.02
475. D(C 11,C 37,C 36,C 41) -175.99 0.000021 0.05 -175.93
476. D(C 11,C 37,C 36,C 34) 4.98 0.000053 -0.09 4.90
477. D(C 38,C 37,C 11,C 12) 1.91 0.000001 0.02 1.93
478. D(C 38,C 37,C 11,C 10) -174.63 -0.000111 0.50 -174.14
479. D(C 36,C 37,C 11,C 12) 177.01 -0.000010 -0.06 176.95
480. D(C 38,C 37,C 36,C 41) -0.83 -0.000001 -0.03 -0.86
481. D(C 36,C 37,C 11,C 10) 0.46 -0.000123 0.41 0.88
482. D(C 39,C 38,C 37,C 36) -4.08 0.000112 -0.61 -4.69
483. D(C 39,C 38,C 37,C 11) 171.01 0.000104 -0.69 170.33
484. D(C 14,C 38,C 37,C 36) 177.12 0.000111 -0.62 176.50
485. D(C 14,C 38,C 37,C 11) -7.79 0.000103 -0.69 -8.48
486. D(C 39,C 38,C 14,C 15) -3.55 0.000095 -0.59 -4.14
487. D(C 39,C 38,C 14,C 13) 173.19 0.000121 -1.00 172.19
488. D(C 37,C 38,C 14,C 15) 175.26 0.000096 -0.58 174.68
489. D(C 37,C 38,C 14,C 13) -8.00 0.000122 -1.00 -8.99
490. D(C 40,C 39,C 38,C 14) -173.82 -0.000135 0.76 -173.06
491. D(C 17,C 39,C 38,C 37) -171.71 -0.000083 0.51 -171.20
492. D(C 17,C 39,C 38,C 14) 7.12 -0.000083 0.52 7.63
493. D(C 40,C 39,C 17,C 18) -7.63 0.000037 -0.20 -7.84
494. D(C 40,C 39,C 17,C 16) 175.65 0.000068 -0.29 175.35
495. D(C 38,C 39,C 17,C 18) 171.43 -0.000016 0.04 171.46
496. D(C 40,C 39,C 38,C 37) 7.36 -0.000136 0.75 8.11
497. D(C 38,C 39,C 17,C 16) -5.29 0.000015 -0.05 -5.35
498. D(C 41,C 40,C 20,C 21) -6.48 -0.000056 0.33 -6.16
499. D(C 41,C 40,C 20,C 19) 170.04 -0.000044 0.21 170.25
500. D(C 39,C 40,C 20,C 21) 175.49 -0.000091 0.52 176.01
501. D(C 39,C 40,C 20,C 19) -7.99 -0.000079 0.41 -7.58
502. D(C 41,C 40,C 39,C 38) -5.76 0.000041 -0.25 -6.01
503. D(C 41,C 40,C 39,C 17) 173.30 -0.000010 -0.01 173.29
504. D(C 20,C 40,C 39,C 38) 172.27 0.000077 -0.45 171.82
505. D(C 20,C 40,C 39,C 17) -8.67 0.000025 -0.21 -8.88
506. D(C 42,C 41,C 40,C 39) -177.94 0.000051 -0.29 -178.23
507. D(C 42,C 41,C 40,C 20) 4.02 0.000017 -0.10 3.93
508. D(C 36,C 41,C 40,C 39) 0.85 0.000072 -0.38 0.47
509. D(C 36,C 41,C 40,C 20) -177.19 0.000038 -0.19 -177.38
510. D(C 42,C 41,C 36,C 37) -178.76 -0.000070 0.43 -178.33
511. D(C 42,C 41,C 36,C 34) 0.27 -0.000102 0.57 0.84
512. D(C 40,C 41,C 36,C 37) 2.45 -0.000092 0.52 2.97
513. D(C 40,C 41,C 36,C 34) -178.52 -0.000125 0.66 -177.86
514. D(C 30,C 42,C 41,C 36) 2.89 0.000033 -0.17 2.72
515. D(C 22,C 42,C 41,C 40) 1.98 0.000038 -0.25 1.72
516. D(C 22,C 42,C 41,C 36) -176.82 0.000014 -0.16 -176.98
517. D(C 41,C 42,C 30,C 31) -1.59 0.000047 -0.31 -1.90
518. D(C 41,C 42,C 30,C 29) -177.98 -0.000021 -0.17 -178.15
519. D(C 22,C 42,C 30,C 31) 178.12 0.000066 -0.32 177.80
520. D(C 22,C 42,C 30,C 29) 1.73 -0.000002 -0.18 1.55
521. D(C 41,C 42,C 22,C 23) 175.66 -0.000026 0.33 175.99
522. D(C 41,C 42,C 22,C 21) -5.56 -0.000051 0.38 -5.18
523. D(C 30,C 42,C 22,C 23) -4.05 -0.000045 0.34 -3.71
524. D(C 30,C 42,C 41,C 40) -178.31 0.000057 -0.26 -178.58
525. D(C 30,C 42,C 22,C 21) 174.73 -0.000069 0.39 175.12
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 61 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.955611 -2.577005 4.495254
C 5.826525 -2.090415 3.262453
C 6.949255 -1.360943 2.586238
C 6.948884 -1.520374 1.070807
C 8.020765 -0.626801 0.450725
C 9.323746 -0.559949 1.213692
C 10.405258 0.097220 0.637751
C 10.293148 0.703348 -0.732742
C 11.241689 1.883509 -0.870187
C 12.670789 1.424526 -0.629214
C 12.803745 0.740139 0.703839
C 14.027191 0.671894 1.326942
C 15.240090 1.241910 0.639527
C 16.578493 0.775213 1.205676
C 16.573281 0.583789 2.691177
C 17.735883 0.719476 3.413592
C 17.752417 0.503088 4.790851
C 16.623818 0.068522 5.442522
C 16.596395 -0.113014 6.932075
C 15.721637 -1.300574 7.314429
C 14.366214 -1.199816 6.678662
C 13.247606 -1.642442 7.309644
C 11.983754 -1.670639 6.661095
C 10.835358 -2.087138 7.317665
C 9.610459 -2.176766 6.652768
C 8.428135 -2.599685 7.304401
C 7.255021 -2.715826 6.621297
C 7.193351 -2.434190 5.239855
C 8.334937 -2.017073 4.579668
C 9.551236 -1.865063 5.264327
C 10.705089 -1.394494 4.592847
C 10.620563 -0.957940 3.224053
C 9.433727 -1.088684 2.503917
C 8.297067 -1.878014 3.086902
C 11.752415 -0.368063 2.613880
C 11.646538 0.164119 1.306688
C 12.993755 -0.323378 3.296809
C 14.140514 0.146719 2.639052
C 15.389858 0.187716 3.339877
C 15.439070 -0.149133 4.709889
C 14.282662 -0.694481 5.347552
C 13.075624 -0.774359 4.648080
C 11.912327 -1.281482 5.290295
H 5.130309 -3.067478 4.992107
H 4.888395 -2.150086 2.729052
H 6.856028 -0.289610 2.823694
H 5.974520 -1.253217 0.654557
H 7.139347 -2.567413 0.822739
H 7.624354 0.393262 0.387302
H 8.215330 -0.963648 -0.570621
H 9.273849 1.037706 -0.925850
H 10.542615 -0.054873 -1.483622
H 11.151039 2.327970 -1.863662
H 10.977594 2.645143 -0.132557
H 12.974934 0.737577 -1.427340
H 13.333982 2.290445 -0.669590
H 15.185524 2.335681 0.695948
H 15.205780 0.972894 -0.418669
H 16.857894 -0.178972 0.743910
H 17.353563 1.497008 0.936266
H 18.645659 1.017034 2.911153
H 18.664574 0.670115 5.346205
H 16.184727 0.797107 7.383653
H 17.609520 -0.245187 7.317001
H 16.197017 -2.220711 6.954512
H 15.627773 -1.377893 8.399305
H 13.304933 -2.010264 8.325148
H 10.888828 -2.354337 8.363987
H 8.477949 -2.834279 8.358239
H 6.354756 -3.036950 7.126214
H 8.404001 -2.909985 2.699692
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.254474 -4.869834 8.494800
1 C 6.0000 0 12.011 11.010536 -3.950312 6.165143
2 C 6.0000 0 12.011 13.132188 -2.571810 4.887282
3 C 6.0000 0 12.011 13.131488 -2.873090 2.023531
4 C 6.0000 0 12.011 15.157049 -1.184482 0.851746
5 C 6.0000 0 12.011 17.619327 -1.058150 2.293545
6 C 6.0000 0 12.011 19.663087 0.183720 1.205175
7 C 6.0000 0 12.011 19.451231 1.329135 -1.384681
8 C 6.0000 0 12.011 21.243713 3.559316 -1.644416
9 C 6.0000 0 12.011 23.944320 2.691965 -1.189042
10 C 6.0000 0 12.011 24.195571 1.398660 1.330062
11 C 6.0000 0 12.011 26.507550 1.269696 2.507557
12 C 6.0000 0 12.011 28.799597 2.346871 1.208530
13 C 6.0000 0 12.011 31.328811 1.464940 2.278397
14 C 6.0000 0 12.011 31.318962 1.103202 5.085588
15 C 6.0000 0 12.011 33.515961 1.359613 6.450754
16 C 6.0000 0 12.011 33.547206 0.950699 9.053396
17 C 6.0000 0 12.011 31.414464 0.129487 10.284875
18 C 6.0000 0 12.011 31.362641 -0.213566 13.099723
19 C 6.0000 0 12.011 29.709589 -2.457728 13.822267
20 C 6.0000 0 12.011 27.148209 -2.267324 12.620842
21 C 6.0000 0 12.011 25.034347 -3.103766 13.813226
22 C 6.0000 0 12.011 22.646014 -3.157051 12.587645
23 C 6.0000 0 12.011 20.475860 -3.944119 13.828382
24 C 6.0000 0 12.011 18.161136 -4.113492 12.571910
25 C 6.0000 0 12.011 15.926867 -4.912693 13.803318
26 C 6.0000 0 12.011 13.710004 -5.132167 12.512437
27 C 6.0000 0 12.011 13.593464 -4.599953 9.901890
28 C 6.0000 0 12.011 15.750748 -3.811716 8.654318
29 C 6.0000 0 12.011 18.049220 -3.524458 9.948137
30 C 6.0000 0 12.011 20.229687 -2.635212 8.679224
31 C 6.0000 0 12.011 20.069956 -1.810245 6.092577
32 C 6.0000 0 12.011 17.827160 -2.057314 4.731717
33 C 6.0000 0 12.011 15.679185 -3.548932 5.833398
34 C 6.0000 0 12.011 22.208845 -0.695538 4.939517
35 C 6.0000 0 12.011 22.008766 0.310141 2.469282
36 C 6.0000 0 12.011 24.554638 -0.611096 6.230066
37 C 6.0000 0 12.011 26.721698 0.277259 4.987086
38 C 6.0000 0 12.011 29.082617 0.354732 6.311452
39 C 6.0000 0 12.011 29.175613 -0.281821 8.900400
40 C 6.0000 0 12.011 26.990319 -1.312378 10.105409
41 C 6.0000 0 12.011 24.709349 -1.463326 8.783598
42 C 6.0000 0 12.011 22.511036 -2.421650 9.997208
43 H 1.0000 0 1.008 9.694879 -5.796693 9.433715
44 H 1.0000 0 1.008 9.237728 -4.063073 5.157161
45 H 1.0000 0 1.008 12.956016 -0.547284 5.336008
46 H 1.0000 0 1.008 11.290206 -2.368237 1.236933
47 H 1.0000 0 1.008 13.491410 -4.851708 1.554752
48 H 1.0000 0 1.008 14.407941 0.743157 0.731895
49 H 1.0000 0 1.008 15.524724 -1.821030 -1.078318
50 H 1.0000 0 1.008 17.525036 1.960980 -1.749603
51 H 1.0000 0 1.008 19.922655 -0.103695 -2.803640
52 H 1.0000 0 1.008 21.072410 4.399226 -3.521811
53 H 1.0000 0 1.008 20.744645 4.998596 -0.250496
54 H 1.0000 0 1.008 24.519073 1.393818 -2.697283
55 H 1.0000 0 1.008 25.197574 4.328314 -1.265341
56 H 1.0000 0 1.008 28.696481 4.413798 1.315151
57 H 1.0000 0 1.008 28.734760 1.838503 -0.791170
58 H 1.0000 0 1.008 31.856802 -0.338207 1.405786
59 H 1.0000 0 1.008 32.793481 2.828936 1.769286
60 H 1.0000 0 1.008 35.235190 1.921915 5.501282
61 H 1.0000 0 1.008 35.270932 1.266335 10.102864
62 H 1.0000 0 1.008 30.584701 1.506313 13.953083
63 H 1.0000 0 1.008 33.277171 -0.463337 13.827127
64 H 1.0000 0 1.008 30.607927 -4.196535 13.142122
65 H 1.0000 0 1.008 29.532211 -2.603840 15.872387
66 H 1.0000 0 1.008 25.142679 -3.798848 15.732249
67 H 1.0000 0 1.008 20.576902 -4.449051 15.805645
68 H 1.0000 0 1.008 16.021001 -5.356011 15.794782
69 H 1.0000 0 1.008 12.008748 -5.739004 13.466593
70 H 1.0000 0 1.008 15.881260 -5.499075 5.101679
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:01.876
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.83996689505705
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5147559 -0.108515E+03 0.735E-02 1.50 0.0 T
2 -108.5147566 -0.716160E-06 0.433E-02 1.50 1.0 T
3 -108.5147552 0.146652E-05 0.498E-03 1.50 2.4 T
4 -108.5147570 -0.181090E-05 0.123E-03 1.50 9.6 T
5 -108.5147570 -0.338630E-07 0.709E-04 1.50 16.7 T
6 -108.5147570 -0.121825E-07 0.347E-04 1.50 34.2 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6499747 -17.6867
... ... ... ...
94 2.0000 -0.3840738 -10.4512
95 2.0000 -0.3826098 -10.4113
96 2.0000 -0.3818100 -10.3896
97 2.0000 -0.3736784 -10.1683
98 2.0000 -0.3671082 -9.9895
99 2.0000 -0.3628507 -9.8737
100 2.0000 -0.3344004 -9.0995 (HOMO)
101 -0.2792294 -7.5982 (LUMO)
102 -0.2451806 -6.6717
103 -0.2392976 -6.5116
104 -0.2281356 -6.2079
105 -0.2188059 -5.9540
... ... ...
200 0.7619239 20.7330
-------------------------------------------------------------
HL-Gap 0.0551710 Eh 1.5013 eV
Fermi-level -0.3068149 Eh -8.3489 eV
SCC (total) 0 d, 0 h, 0 min, 0.162 sec
SCC setup ... 0 min, 0.001 sec ( 0.389%)
Dispersion ... 0 min, 0.002 sec ( 1.038%)
classical contributions ... 0 min, 0.000 sec ( 0.221%)
integral evaluation ... 0 min, 0.023 sec ( 14.352%)
iterations ... 0 min, 0.059 sec ( 36.554%)
molecular gradient ... 0 min, 0.075 sec ( 46.063%)
printout ... 0 min, 0.002 sec ( 1.366%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.583049405308 Eh ::
:: gradient norm 0.004307092786 Eh/a0 ::
:: HOMO-LUMO gap 1.501278436686 eV ::
::.................................................::
:: SCC energy -108.514757032907 Eh ::
:: -> isotropic ES 0.005566519735 Eh ::
:: -> anisotropic ES 0.011972616897 Eh ::
:: -> anisotropic XC 0.046702262871 Eh ::
:: -> dispersion -0.113077467097 Eh ::
:: repulsion energy 1.931993793260 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.583049405308 Eh |
| GRADIENT NORM 0.004307092786 Eh/α |
| HOMO-LUMO GAP 1.501278436686 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:02.067
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.190 sec
* cpu-time: 0 d, 0 h, 0 min, 0.171 sec
* ratio c/w: 0.898 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.162 sec
* cpu-time: 0 d, 0 h, 0 min, 0.143 sec
* ratio c/w: 0.881 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.583049405310
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.583049405 Eh
Current gradient norm .... 0.004307093 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 .... 0.804180012
Lowest eigenvalues of augmented Hessian:
-0.001771937 0.003162901 0.006594644 0.014129168 0.015426916
Length of the computed step .... 0.739120367
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.001772
iter: 1 x= -0.003109 g= 341.247568 f(x)= 0.456299
iter: 2 x= -0.004630 g= 119.641099 f(x)= 0.181997
iter: 3 x= -0.005880 g= 50.257013 f(x)= 0.062812
iter: 4 x= -0.006410 g= 28.642551 f(x)= 0.015186
iter: 5 x= -0.006475 g= 23.220061 f(x)= 0.001505
iter: 6 x= -0.006476 g= 22.654313 f(x)= 0.000018
iter: 7 x= -0.006476 g= 22.647328 f(x)= 0.000000
iter: 8 x= -0.006476 g= 22.647327 f(x)= 0.000000
The output lambda is .... -0.006476 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0378784618 RMS(Int)= 0.5481458393
Iter 1: RMS(Cart)= 0.0007756942 RMS(Int)= 0.0003562949
Iter 2: RMS(Cart)= 0.0000403408 RMS(Int)= 0.0000222575
Iter 3: RMS(Cart)= 0.0000024668 RMS(Int)= 0.0000013494
Iter 4: RMS(Cart)= 0.0000001451 RMS(Int)= 0.0000000914
Iter 5: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000058
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007822381 0.0000050000 NO
RMS gradient 0.0001244145 0.0001000000 NO
MAX gradient 0.0006481007 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0777910881 0.0040000000 NO
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.57
Max(Dihed) 4.46 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) 1.3316 -0.000005 -0.0000 1.3316
2. B(C 2,C 1) 1.5000 -0.000108 -0.0000 1.4999
3. B(C 3,C 2) 1.5238 0.000060 -0.0001 1.5237
4. B(C 4,C 3) 1.5271 -0.000016 0.0001 1.5271
5. B(C 5,C 4) 1.5114 -0.000060 -0.0001 1.5113
6. B(C 6,C 5) 1.3904 0.000415 0.0004 1.3908
7. B(C 7,C 6) 1.5027 -0.000122 0.0001 1.5028
8. B(C 8,C 7) 1.5203 -0.000081 0.0001 1.5204
9. B(C 9,C 8) 1.5202 0.000028 0.0001 1.5203
10. B(C 10,C 9) 1.5044 -0.000003 0.0000 1.5044
11. B(C 11,C 10) 1.3747 0.000467 -0.0008 1.3739
12. B(C 12,C 11) 1.5062 -0.000016 0.0002 1.5064
13. B(C 13,C 12) 1.5263 -0.000110 -0.0006 1.5257
14. B(C 14,C 13) 1.4978 -0.000004 -0.0004 1.4974
15. B(C 15,C 14) 1.3755 0.000233 -0.0007 1.3748
16. B(C 16,C 15) 1.3943 -0.000125 0.0007 1.3950
17. B(C 17,C 16) 1.3738 0.000235 -0.0003 1.3735
18. B(C 18,C 17) 1.5008 0.000017 -0.0000 1.5008
19. B(C 19,C 18) 1.5237 0.000001 0.0003 1.5240
20. B(C 20,C 19) 1.5005 0.000014 0.0001 1.5007
21. B(C 21,C 20) 1.3584 0.000076 -0.0000 1.3584
22. B(C 22,C 21) 1.4208 -0.000017 0.0001 1.4210
23. B(C 23,C 22) 1.3869 0.000102 -0.0001 1.3868
24. B(C 24,C 23) 1.3966 0.000039 -0.0000 1.3966
25. B(C 25,C 24) 1.4147 -0.000041 0.0000 1.4147
26. B(C 26,C 25) 1.3625 0.000045 -0.0000 1.3624
27. B(C 27,C 26) 1.4112 0.000020 -0.0000 1.4112
28. B(C 27,C 0) 1.4515 -0.000056 0.0001 1.4516
29. B(C 28,C 27) 1.3831 0.000061 0.0001 1.3832
30. B(C 29,C 28) 1.4040 -0.000134 0.0000 1.4040
31. B(C 29,C 24) 1.4242 0.000061 -0.0000 1.4242
32. B(C 30,C 29) 1.4155 -0.000038 0.0001 1.4156
33. B(C 31,C 30) 1.4392 -0.000106 -0.0000 1.4392
34. B(C 32,C 31) 1.3944 0.000024 0.0001 1.3945
35. B(C 32,C 5) 1.3987 -0.000048 -0.0004 1.3983
36. B(C 33,C 32) 1.5016 -0.000041 0.0003 1.5019
37. B(C 33,C 28) 1.4997 0.000120 0.0001 1.4998
38. B(C 33,C 2) 1.5279 0.000001 0.0001 1.5280
39. B(C 34,C 31) 1.4147 -0.000107 0.0002 1.4149
40. B(C 35,C 34) 1.4153 0.000177 -0.0001 1.4153
41. B(C 35,C 10) 1.4263 -0.000207 0.0005 1.4268
42. B(C 35,C 6) 1.4116 -0.000032 -0.0006 1.4110
43. B(C 36,C 34) 1.4175 -0.000201 0.0000 1.4175
44. B(C 37,C 36) 1.4031 -0.000050 -0.0002 1.4029
45. B(C 37,C 11) 1.4178 -0.000252 0.0006 1.4184
46. B(C 38,C 37) 1.4331 0.000166 -0.0005 1.4326
47. B(C 38,C 14) 1.4065 -0.000331 0.0007 1.4072
48. B(C 39,C 38) 1.4117 -0.000002 -0.0006 1.4110
49. B(C 39,C 17) 1.4099 -0.000192 0.0003 1.4102
50. B(C 40,C 39) 1.4287 0.000109 -0.0002 1.4285
51. B(C 40,C 20) 1.4263 -0.000030 -0.0000 1.4262
52. B(C 41,C 40) 1.3973 -0.000059 0.0002 1.3975
53. B(C 41,C 36) 1.4269 0.000101 -0.0001 1.4267
54. B(C 42,C 41) 1.4223 0.000046 -0.0001 1.4221
55. B(C 42,C 30) 1.3988 0.000025 0.0001 1.3989
56. B(C 42,C 22) 1.4268 -0.000059 0.0000 1.4268
57. B(H 43,C 0) 1.0810 0.000007 -0.0000 1.0810
58. B(H 44,C 1) 1.0808 0.000009 -0.0000 1.0808
59. B(H 45,C 2) 1.1013 0.000017 0.0001 1.1013
60. B(H 46,C 3) 1.0927 0.000020 -0.0000 1.0927
61. B(H 47,C 3) 1.0928 -0.000042 0.0000 1.0928
62. B(H 48,C 4) 1.0962 -0.000023 -0.0001 1.0961
63. B(H 49,C 4) 1.0929 0.000089 0.0000 1.0929
64. B(H 50,C 7) 1.0900 0.000078 0.0002 1.0902
65. B(H 51,C 7) 1.0959 -0.000029 0.0000 1.0959
66. B(H 52,C 8) 1.0921 0.000015 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 0.000000 0.0000 1.0927
68. B(H 54,C 9) 1.0961 0.000020 -0.0000 1.0961
69. B(H 55,C 9) 1.0915 -0.000012 -0.0003 1.0912
70. B(H 56,C 12) 1.0966 0.000037 0.0000 1.0966
71. B(H 57,C 12) 1.0924 0.000011 -0.0003 1.0921
72. B(H 58,C 13) 1.0962 0.000024 0.0001 1.0963
73. B(H 59,C 13) 1.0928 0.000013 -0.0002 1.0927
74. B(H 60,C 15) 1.0811 -0.000000 -0.0000 1.0810
75. B(H 61,C 16) 1.0809 -0.000005 0.0000 1.0809
76. B(H 62,C 18) 1.0962 -0.000007 -0.0000 1.0962
77. B(H 63,C 18) 1.0918 -0.000001 -0.0000 1.0918
78. B(H 64,C 19) 1.0964 0.000007 0.0000 1.0965
79. B(H 65,C 19) 1.0917 -0.000009 0.0000 1.0917
80. B(H 66,C 21) 1.0816 -0.000003 0.0000 1.0816
81. B(H 67,C 23) 1.0812 -0.000014 0.0000 1.0812
82. B(H 68,C 25) 1.0808 0.000005 -0.0000 1.0808
83. B(H 69,C 26) 1.0810 -0.000014 0.0000 1.0810
84. B(H 70,C 33) 1.1074 0.000003 -0.0002 1.1072
85. A(C 1,C 0,C 27) 121.44 0.000023 -0.04 121.40
86. A(C 27,C 0,H 43) 117.38 0.000013 0.02 117.40
87. A(C 1,C 0,H 43) 121.15 -0.000035 0.02 121.17
88. A(C 0,C 1,C 2) 121.50 0.000043 -0.04 121.46
89. A(C 0,C 1,H 44) 121.39 -0.000029 0.02 121.41
90. A(C 2,C 1,H 44) 117.00 -0.000015 0.02 117.02
91. A(C 33,C 2,H 45) 109.46 0.000106 -0.10 109.36
92. A(C 3,C 2,C 33) 106.90 -0.000070 0.08 106.98
93. A(C 1,C 2,H 45) 108.21 -0.000028 0.03 108.25
94. A(C 1,C 2,C 33) 110.36 -0.000015 0.01 110.37
95. A(C 1,C 2,C 3) 113.41 0.000070 -0.02 113.39
96. A(C 3,C 2,H 45) 108.43 -0.000060 -0.00 108.43
97. A(C 2,C 3,C 4) 110.03 -0.000045 0.05 110.07
98. A(C 4,C 3,H 46) 109.16 0.000014 0.05 109.20
99. A(C 2,C 3,H 47) 109.02 0.000076 -0.01 109.02
100. A(C 4,C 3,H 47) 110.25 0.000008 -0.04 110.21
101. A(C 2,C 3,H 46) 110.70 -0.000039 -0.05 110.65
102. A(H 46,C 3,H 47) 107.65 -0.000013 0.00 107.65
103. A(C 3,C 4,H 48) 108.31 0.000006 0.04 108.35
104. A(C 3,C 4,H 49) 108.91 0.000014 0.02 108.93
105. A(C 5,C 4,H 48) 107.45 0.000036 0.11 107.56
106. A(C 3,C 4,C 5) 115.22 0.000012 -0.06 115.15
107. A(H 48,C 4,H 49) 107.28 0.000003 -0.00 107.28
108. A(C 5,C 4,H 49) 109.38 -0.000071 -0.09 109.29
109. A(C 4,C 5,C 6) 118.84 -0.000031 -0.09 118.75
110. A(C 4,C 5,C 32) 121.11 0.000054 0.08 121.19
111. A(C 6,C 5,C 32) 119.97 -0.000031 0.03 120.00
112. A(C 7,C 6,C 35) 118.60 -0.000017 0.22 118.82
113. A(C 5,C 6,C 35) 120.67 0.000027 -0.02 120.65
114. A(C 5,C 6,C 7) 120.69 -0.000016 -0.18 120.51
115. A(C 6,C 7,H 51) 109.20 -0.000006 0.11 109.31
116. A(C 8,C 7,H 50) 109.23 -0.000039 -0.10 109.13
117. A(C 6,C 7,H 50) 110.80 -0.000032 -0.20 110.60
118. A(C 6,C 7,C 8) 110.43 -0.000007 0.16 110.59
119. A(H 50,C 7,H 51) 107.68 0.000029 -0.04 107.64
120. A(C 8,C 7,H 51) 109.46 0.000057 0.07 109.53
121. A(C 7,C 8,C 9) 109.74 -0.000031 0.13 109.87
122. A(C 9,C 8,H 52) 110.19 -0.000007 -0.02 110.17
123. A(C 7,C 8,H 52) 110.26 0.000022 -0.06 110.21
124. A(C 9,C 8,H 53) 109.31 0.000059 -0.05 109.26
125. A(H 52,C 8,H 53) 108.08 -0.000018 0.01 108.09
126. A(C 7,C 8,H 53) 109.22 -0.000024 -0.02 109.21
127. A(C 8,C 9,H 55) 109.01 -0.000011 -0.00 109.01
128. A(C 10,C 9,H 55) 109.88 0.000072 0.10 109.97
129. A(C 8,C 9,C 10) 111.16 -0.000064 -0.09 111.07
130. A(C 10,C 9,H 54) 109.61 0.000012 -0.07 109.54
131. A(C 8,C 9,H 54) 109.55 0.000026 -0.05 109.51
132. A(H 54,C 9,H 55) 107.56 -0.000033 0.11 107.67
133. A(C 11,C 10,C 35) 120.69 -0.000158 0.02 120.71
134. A(C 9,C 10,C 35) 119.11 0.000106 -0.12 118.99
135. A(C 9,C 10,C 11) 120.19 0.000052 0.10 120.29
136. A(C 10,C 11,C 37) 120.60 -0.000062 -0.03 120.57
137. A(C 12,C 11,C 37) 119.88 0.000238 -0.34 119.53
138. A(C 10,C 11,C 12) 119.41 -0.000173 0.35 119.75
139. A(H 56,C 12,H 57) 107.09 -0.000080 0.21 107.30
140. A(C 13,C 12,H 57) 108.15 0.000041 -0.06 108.09
141. A(C 11,C 12,C 13) 114.91 0.000044 -0.54 114.37
142. A(C 11,C 12,H 57) 108.88 -0.000053 0.32 109.20
143. A(C 13,C 12,H 56) 109.24 0.000088 0.03 109.27
144. A(C 11,C 12,H 56) 108.30 -0.000050 0.08 108.38
145. A(C 12,C 13,C 14) 113.82 -0.000097 -0.49 113.34
146. A(H 58,C 13,H 59) 106.87 -0.000128 0.19 107.07
147. A(C 12,C 13,H 59) 109.18 0.000005 0.12 109.30
148. A(C 14,C 13,H 59) 109.35 0.000037 0.34 109.69
149. A(C 14,C 13,H 58) 107.90 -0.000015 0.02 107.93
150. A(C 12,C 13,H 58) 109.47 0.000195 -0.15 109.32
151. A(C 13,C 14,C 15) 120.35 -0.000309 0.55 120.90
152. A(C 15,C 14,C 38) 119.78 0.000008 0.00 119.78
153. A(C 13,C 14,C 38) 119.76 0.000302 -0.57 119.19
154. A(C 14,C 15,C 16) 120.90 0.000007 -0.06 120.84
155. A(C 16,C 15,H 60) 119.46 0.000041 -0.00 119.46
156. A(C 14,C 15,H 60) 119.63 -0.000049 0.06 119.69
157. A(C 15,C 16,H 61) 119.57 0.000068 -0.03 119.55
158. A(C 17,C 16,H 61) 119.90 0.000006 -0.01 119.89
159. A(C 15,C 16,C 17) 120.53 -0.000074 0.03 120.56
160. A(C 18,C 17,C 39) 118.80 0.000103 -0.15 118.65
161. A(C 16,C 17,C 39) 119.52 -0.000034 -0.00 119.52
162. A(C 16,C 17,C 18) 121.61 -0.000070 0.15 121.76
163. A(C 19,C 18,H 62) 109.15 0.000025 -0.02 109.13
164. A(C 19,C 18,H 63) 110.48 0.000028 -0.00 110.48
165. A(H 62,C 18,H 63) 107.68 -0.000014 0.02 107.70
166. A(C 17,C 18,H 63) 110.34 -0.000004 0.04 110.38
167. A(C 17,C 18,H 62) 108.38 0.000010 0.02 108.40
168. A(C 17,C 18,C 19) 110.72 -0.000044 -0.05 110.67
169. A(C 20,C 19,H 65) 110.37 -0.000018 0.00 110.38
170. A(C 20,C 19,H 64) 107.99 -0.000002 -0.01 107.99
171. A(C 18,C 19,C 20) 111.10 -0.000004 0.04 111.13
172. A(C 18,C 19,H 64) 108.83 -0.000017 -0.02 108.81
173. A(H 64,C 19,H 65) 107.70 0.000005 -0.00 107.70
174. A(C 18,C 19,H 65) 110.73 0.000034 -0.01 110.72
175. A(C 19,C 20,C 21) 121.68 0.000024 0.04 121.71
176. A(C 21,C 20,C 40) 120.05 -0.000026 -0.01 120.04
177. A(C 19,C 20,C 40) 118.17 0.000003 -0.03 118.14
178. A(C 20,C 21,C 22) 121.80 -0.000015 0.01 121.81
179. A(C 22,C 21,H 66) 117.97 -0.000016 -0.01 117.95
180. A(C 20,C 21,H 66) 120.22 0.000031 0.00 120.22
181. A(C 21,C 22,C 23) 121.76 -0.000039 0.00 121.77
182. A(C 23,C 22,C 42) 119.69 0.000011 -0.02 119.67
183. A(C 21,C 22,C 42) 118.53 0.000028 0.01 118.55
184. A(C 22,C 23,C 24) 121.34 -0.000069 0.01 121.35
185. A(C 24,C 23,H 67) 119.22 0.000064 -0.01 119.21
186. A(C 22,C 23,H 67) 119.43 0.000005 0.00 119.43
187. A(C 23,C 24,C 29) 119.11 0.000016 0.02 119.13
188. A(C 23,C 24,C 25) 122.20 -0.000095 -0.00 122.20
189. A(C 25,C 24,C 29) 118.67 0.000078 -0.01 118.65
190. A(C 24,C 25,C 26) 120.94 0.000050 -0.01 120.93
191. A(C 26,C 25,H 68) 120.67 0.000033 0.01 120.68
192. A(C 24,C 25,H 68) 118.39 -0.000083 0.00 118.40
193. A(C 25,C 26,C 27) 120.76 -0.000109 0.02 120.77
194. A(C 27,C 26,H 69) 118.69 0.000026 -0.01 118.68
195. A(C 25,C 26,H 69) 120.54 0.000082 -0.00 120.54
196. A(C 26,C 27,C 28) 119.43 -0.000011 0.01 119.44
197. A(C 0,C 27,C 28) 119.25 0.000026 0.01 119.26
198. A(C 0,C 27,C 26) 121.32 -0.000015 -0.03 121.29
199. A(C 29,C 28,C 33) 119.82 -0.000051 0.09 119.91
200. A(C 27,C 28,C 33) 118.83 -0.000096 -0.02 118.81
201. A(C 27,C 28,C 29) 120.99 0.000143 -0.04 120.95
202. A(C 28,C 29,C 30) 120.72 0.000122 -0.03 120.69
203. A(C 24,C 29,C 30) 120.09 0.000029 -0.01 120.07
204. A(C 24,C 29,C 28) 119.19 -0.000151 0.04 119.23
205. A(C 31,C 30,C 42) 120.03 0.000054 0.01 120.03
206. A(C 29,C 30,C 42) 119.59 -0.000049 -0.00 119.59
207. A(C 29,C 30,C 31) 120.27 -0.000003 -0.02 120.25
208. A(C 32,C 31,C 34) 119.82 0.000122 -0.07 119.75
209. A(C 30,C 31,C 34) 119.32 -0.000014 0.01 119.33
210. A(C 30,C 31,C 32) 120.85 -0.000108 0.06 120.91
211. A(C 31,C 32,C 33) 119.54 0.000156 -0.02 119.53
212. A(C 5,C 32,C 33) 119.82 -0.000105 0.05 119.87
213. A(C 5,C 32,C 31) 120.52 -0.000058 0.01 120.53
214. A(C 28,C 33,C 32) 114.59 -0.000107 -0.02 114.57
215. A(C 2,C 33,C 32) 111.26 0.000109 -0.09 111.17
216. A(C 2,C 33,C 28) 112.32 0.000064 -0.13 112.19
217. A(C 32,C 33,H 70) 106.32 0.000009 0.09 106.41
218. A(C 28,C 33,H 70) 105.02 0.000020 0.10 105.12
219. A(C 2,C 33,H 70) 106.62 -0.000107 0.08 106.70
220. A(C 35,C 34,C 36) 119.91 -0.000075 -0.00 119.91
221. A(C 31,C 34,C 36) 120.40 0.000030 -0.04 120.36
222. A(C 31,C 34,C 35) 119.69 0.000045 0.04 119.73
223. A(C 10,C 35,C 34) 118.79 0.000142 -0.00 118.78
224. A(C 6,C 35,C 34) 119.05 -0.000104 -0.01 119.05
225. A(C 6,C 35,C 10) 122.16 -0.000038 0.01 122.17
226. A(C 37,C 36,C 41) 120.19 -0.000090 0.01 120.20
227. A(C 34,C 36,C 41) 119.77 0.000075 0.01 119.79
228. A(C 34,C 36,C 37) 120.03 0.000015 -0.02 120.01
229. A(C 36,C 37,C 38) 119.53 0.000032 -0.03 119.50
230. A(C 11,C 37,C 38) 120.77 -0.000172 -0.00 120.77
231. A(C 11,C 37,C 36) 119.51 0.000141 0.03 119.54
232. A(C 37,C 38,C 39) 119.88 0.000027 0.01 119.89
233. A(C 14,C 38,C 39) 119.04 0.000016 0.02 119.07
234. A(C 14,C 38,C 37) 121.07 -0.000042 -0.03 121.03
235. A(C 38,C 39,C 40) 119.74 -0.000051 -0.02 119.72
236. A(C 17,C 39,C 40) 120.47 -0.000033 0.07 120.55
237. A(C 17,C 39,C 38) 119.79 0.000084 -0.05 119.73
238. A(C 39,C 40,C 41) 119.84 -0.000004 -0.02 119.82
239. A(C 20,C 40,C 41) 119.84 0.000022 0.02 119.86
240. A(C 20,C 40,C 39) 120.29 -0.000017 -0.01 120.28
241. A(C 40,C 41,C 42) 120.06 0.000009 0.01 120.07
242. A(C 36,C 41,C 42) 119.56 -0.000107 0.01 119.57
243. A(C 36,C 41,C 40) 120.37 0.000098 -0.02 120.35
244. A(C 30,C 42,C 41) 120.64 -0.000037 -0.02 120.62
245. A(C 22,C 42,C 41) 119.35 -0.000023 -0.00 119.35
246. A(C 22,C 42,C 30) 120.01 0.000059 0.02 120.04
247. D(C 2,C 1,C 0,C 27) -0.51 -0.000002 0.14 -0.37
248. D(H 44,C 1,C 0,C 27) -176.66 0.000017 0.07 -176.59
249. D(H 44,C 1,C 0,H 43) 1.41 0.000033 -0.04 1.37
250. D(C 2,C 1,C 0,H 43) 177.56 0.000015 0.03 177.59
251. D(C 3,C 2,C 1,H 44) -34.09 -0.000119 0.23 -33.85
252. D(C 33,C 2,C 1,C 0) 29.70 -0.000048 0.07 29.77
253. D(C 33,C 2,C 1,H 44) -153.99 -0.000067 0.14 -153.85
254. D(H 45,C 2,C 1,H 44) 86.26 -0.000170 0.24 86.50
255. D(H 45,C 2,C 1,C 0) -90.05 -0.000151 0.17 -89.88
256. D(C 3,C 2,C 1,C 0) 149.60 -0.000101 0.16 149.77
257. D(H 46,C 3,C 2,C 33) 174.81 0.000050 -0.04 174.77
258. D(C 4,C 3,C 2,C 33) -64.46 0.000013 0.02 -64.44
259. D(C 4,C 3,C 2,C 1) 173.69 0.000036 -0.03 173.66
260. D(H 47,C 3,C 2,C 33) 56.57 0.000043 -0.01 56.56
261. D(H 46,C 3,C 2,C 1) 52.95 0.000073 -0.09 52.86
262. D(H 47,C 3,C 2,H 45) 174.49 0.000098 -0.09 174.40
263. D(C 4,C 3,C 2,H 45) 53.47 0.000068 -0.06 53.41
264. D(H 47,C 3,C 2,C 1) -65.29 0.000066 -0.06 -65.35
265. D(H 46,C 3,C 2,H 45) -67.27 0.000105 -0.12 -67.39
266. D(H 48,C 4,C 3,C 2) -80.49 0.000059 -0.37 -80.86
267. D(C 5,C 4,C 3,C 2) 39.83 0.000119 -0.24 39.59
268. D(H 48,C 4,C 3,H 47) 159.22 -0.000011 -0.37 158.85
269. D(H 49,C 4,C 3,C 2) 163.14 0.000045 -0.41 162.73
270. D(H 49,C 4,C 3,H 46) -75.20 -0.000022 -0.41 -75.61
271. D(H 49,C 4,C 3,H 47) 42.85 -0.000025 -0.40 42.45
272. D(C 5,C 4,C 3,H 46) 161.49 0.000052 -0.24 161.25
273. D(C 5,C 4,C 3,H 47) -80.45 0.000049 -0.24 -80.69
274. D(H 48,C 4,C 3,H 46) 41.17 -0.000008 -0.37 40.80
275. D(C 6,C 5,C 4,H 48) -66.96 0.000052 0.05 -66.91
276. D(C 6,C 5,C 4,H 49) 49.19 0.000038 0.06 49.26
277. D(C 6,C 5,C 4,C 3) 172.25 0.000009 -0.05 172.20
278. D(C 32,C 5,C 4,H 48) 109.95 -0.000110 0.46 110.41
279. D(C 32,C 5,C 4,H 49) -133.90 -0.000124 0.48 -133.43
280. D(C 32,C 5,C 4,C 3) -10.85 -0.000153 0.37 -10.48
281. D(C 35,C 6,C 5,C 4) -178.97 -0.000025 0.26 -178.71
282. D(C 35,C 6,C 5,C 32) 4.09 0.000133 -0.16 3.94
283. D(C 7,C 6,C 5,C 4) -1.42 -0.000184 0.76 -0.66
284. D(C 7,C 6,C 5,C 32) -178.36 -0.000026 0.34 -178.02
285. D(H 51,C 7,C 6,C 35) 89.99 -0.000186 1.77 91.76
286. D(H 50,C 7,C 6,C 5) 30.84 -0.000019 1.19 32.03
287. D(C 8,C 7,C 6,C 35) -30.41 -0.000248 1.51 -28.90
288. D(C 8,C 7,C 6,C 5) 151.99 -0.000094 1.04 153.03
289. D(H 51,C 7,C 6,C 5) -87.60 -0.000031 1.29 -86.31
290. D(H 50,C 7,C 6,C 35) -151.56 -0.000173 1.67 -149.89
291. D(H 53,C 8,C 7,H 51) 178.93 0.000072 -1.13 177.80
292. D(H 53,C 8,C 7,H 50) 61.26 0.000027 -1.06 60.21
293. D(H 52,C 8,C 7,H 51) 60.30 0.000096 -1.09 59.21
294. D(H 52,C 8,C 7,C 6) -179.45 0.000120 -0.81 -180.26
295. D(H 52,C 8,C 7,H 50) -57.37 0.000051 -1.02 -58.39
296. D(C 9,C 8,C 7,H 51) -61.25 0.000110 -1.12 -62.37
297. D(H 53,C 8,C 7,C 6) -60.82 0.000097 -0.84 -61.66
298. D(C 9,C 8,C 7,H 50) -178.92 0.000065 -1.05 -179.97
299. D(C 9,C 8,C 7,C 6) 58.99 0.000135 -0.83 58.16
300. D(H 55,C 9,C 8,H 53) -56.77 0.000049 -0.49 -57.27
301. D(H 55,C 9,C 8,C 7) -176.54 0.000061 -0.52 -177.06
302. D(H 55,C 9,C 8,H 52) 61.86 0.000058 -0.52 61.34
303. D(H 54,C 9,C 8,H 52) -55.59 0.000090 -0.63 -56.23
304. D(H 54,C 9,C 8,H 53) -174.23 0.000081 -0.60 -174.83
305. D(C 10,C 9,C 8,H 53) 64.49 0.000090 -0.43 64.06
306. D(H 54,C 9,C 8,C 7) 66.01 0.000094 -0.63 65.38
307. D(C 10,C 9,C 8,H 52) -176.88 0.000100 -0.46 -177.34
308. D(C 10,C 9,C 8,C 7) -55.27 0.000103 -0.46 -55.73
309. D(C 11,C 10,C 9,C 8) -157.00 -0.000118 0.81 -156.19
310. D(C 11,C 10,C 9,H 54) 81.75 -0.000116 0.97 82.72
311. D(C 35,C 10,C 9,H 55) 143.87 -0.000171 1.05 144.92
312. D(C 35,C 10,C 9,C 8) 23.11 -0.000163 1.04 24.16
313. D(C 11,C 10,C 9,H 55) -36.24 -0.000126 0.81 -35.43
314. D(C 35,C 10,C 9,H 54) -98.14 -0.000161 1.20 -96.94
315. D(C 37,C 11,C 10,C 35) -6.31 0.000047 -0.16 -6.48
316. D(C 37,C 11,C 10,C 9) 173.80 0.000001 0.07 173.87
317. D(C 12,C 11,C 10,C 35) 177.60 -0.000027 0.30 177.90
318. D(C 12,C 11,C 10,C 9) -2.29 -0.000073 0.54 -1.76
319. D(H 57,C 12,C 11,C 37) 142.00 -0.000239 2.10 144.11
320. D(H 57,C 12,C 11,C 10) -41.88 -0.000178 1.66 -40.22
321. D(H 56,C 12,C 11,C 37) -101.88 -0.000389 2.57 -99.31
322. D(H 56,C 12,C 11,C 10) 74.24 -0.000328 2.12 76.36
323. D(C 13,C 12,C 11,C 37) 20.55 -0.000282 2.30 22.85
324. D(C 13,C 12,C 11,C 10) -163.33 -0.000221 1.86 -161.47
325. D(H 59,C 13,C 12,H 56) -36.26 0.000608 -4.24 -40.50
326. D(H 58,C 13,C 12,H 57) -36.70 0.000623 -4.22 -40.93
327. D(H 58,C 13,C 12,H 56) -152.94 0.000648 -4.46 -157.39
328. D(H 58,C 13,C 12,C 11) 85.15 0.000615 -4.21 80.94
329. D(H 59,C 13,C 12,C 11) -158.17 0.000575 -3.99 -162.17
330. D(C 14,C 13,C 12,H 57) -157.54 0.000567 -3.81 -161.35
331. D(C 14,C 13,C 12,H 56) 86.23 0.000592 -4.04 82.19
332. D(H 59,C 13,C 12,H 57) 79.98 0.000583 -4.00 75.97
333. D(C 14,C 13,C 12,C 11) -35.69 0.000558 -3.80 -39.48
334. D(C 38,C 14,C 13,H 58) -90.76 -0.000565 3.65 -87.12
335. D(C 38,C 14,C 13,H 59) 153.34 -0.000424 3.23 156.56
336. D(C 15,C 14,C 13,H 58) 85.55 -0.000551 3.32 88.87
337. D(C 15,C 14,C 13,H 59) -30.35 -0.000410 2.89 -27.45
338. D(C 38,C 14,C 13,C 12) 30.95 -0.000390 3.15 34.10
339. D(C 15,C 14,C 13,C 12) -152.74 -0.000376 2.82 -149.92
340. D(H 60,C 15,C 14,C 38) 179.55 -0.000011 0.09 179.65
341. D(H 60,C 15,C 14,C 13) 3.24 -0.000036 0.45 3.68
342. D(C 16,C 15,C 14,C 38) -1.67 -0.000024 0.21 -1.47
343. D(C 16,C 15,C 14,C 13) -177.99 -0.000049 0.56 -177.43
344. D(H 61,C 16,C 15,C 14) -176.54 -0.000014 0.06 -176.48
345. D(C 17,C 16,C 15,H 60) -177.16 -0.000050 0.36 -176.80
346. D(C 17,C 16,C 15,C 14) 4.06 -0.000036 0.25 4.31
347. D(H 61,C 16,C 15,H 60) 2.23 -0.000027 0.17 2.41
348. D(C 39,C 17,C 16,H 61) -179.88 0.000014 -0.13 -180.01
349. D(C 39,C 17,C 16,C 15) -0.49 0.000037 -0.32 -0.80
350. D(C 18,C 17,C 16,H 61) 3.40 0.000033 -0.19 3.21
351. D(C 18,C 17,C 16,C 15) -177.20 0.000056 -0.38 -177.59
352. D(H 63,C 18,C 17,C 39) 160.98 -0.000043 0.34 161.32
353. D(H 62,C 18,C 17,C 39) -81.34 -0.000056 0.40 -80.94
354. D(H 62,C 18,C 17,C 16) 95.40 -0.000079 0.47 95.87
355. D(H 63,C 18,C 17,C 16) -22.28 -0.000066 0.41 -21.87
356. D(C 19,C 18,C 17,C 39) 38.35 -0.000046 0.36 38.71
357. D(C 19,C 18,C 17,C 16) -144.91 -0.000069 0.43 -144.48
358. D(H 65,C 19,C 18,H 63) 62.62 0.000049 -0.19 62.42
359. D(H 65,C 19,C 18,C 17) -174.84 0.000033 -0.18 -175.02
360. D(H 64,C 19,C 18,H 63) -55.58 0.000033 -0.17 -55.75
361. D(H 64,C 19,C 18,H 62) -173.81 0.000018 -0.18 -173.99
362. D(H 64,C 19,C 18,C 17) 66.96 0.000017 -0.16 66.81
363. D(C 20,C 19,C 18,H 63) -174.36 0.000048 -0.17 -174.53
364. D(H 65,C 19,C 18,H 62) -55.61 0.000035 -0.20 -55.82
365. D(C 20,C 19,C 18,H 62) 67.41 0.000033 -0.18 67.23
366. D(C 20,C 19,C 18,C 17) -51.81 0.000032 -0.16 -51.97
367. D(C 40,C 20,C 19,H 65) 161.39 0.000085 -0.25 161.14
368. D(C 40,C 20,C 19,H 64) -81.12 0.000080 -0.25 -81.37
369. D(C 40,C 20,C 19,C 18) 38.16 0.000056 -0.26 37.90
370. D(C 21,C 20,C 19,H 65) -22.26 0.000095 -0.36 -22.62
371. D(C 21,C 20,C 19,H 64) 95.23 0.000090 -0.36 94.87
372. D(C 21,C 20,C 19,C 18) -145.49 0.000066 -0.37 -145.86
373. D(C 22,C 21,C 20,C 19) -173.67 0.000021 -0.10 -173.77
374. D(H 66,C 21,C 20,C 40) -178.94 0.000033 -0.18 -179.12
375. D(H 66,C 21,C 20,C 19) 4.78 0.000021 -0.07 4.71
376. D(C 22,C 21,C 20,C 40) 2.62 0.000032 -0.22 2.40
377. D(C 42,C 22,C 21,H 66) -175.44 0.000012 -0.15 -175.58
378. D(C 42,C 22,C 21,C 20) 3.04 0.000013 -0.12 2.93
379. D(C 23,C 22,C 21,H 66) 3.37 -0.000009 -0.06 3.30
380. D(C 23,C 22,C 21,C 20) -178.15 -0.000007 -0.03 -178.18
381. D(H 67,C 23,C 22,C 42) -178.28 0.000029 -0.12 -178.40
382. D(H 67,C 23,C 22,C 21) 2.93 0.000049 -0.21 2.73
383. D(C 24,C 23,C 22,C 42) 2.12 0.000032 -0.18 1.94
384. D(C 24,C 23,C 22,C 21) -176.67 0.000052 -0.27 -176.94
385. D(C 29,C 24,C 23,H 67) -178.02 -0.000006 -0.13 -178.15
386. D(C 29,C 24,C 23,C 22) 1.58 -0.000008 -0.07 1.52
387. D(C 25,C 24,C 23,H 67) 0.38 -0.000034 0.03 0.41
388. D(C 25,C 24,C 23,C 22) 179.98 -0.000037 0.09 180.07
389. D(H 68,C 25,C 24,C 29) -179.95 0.000030 -0.15 -180.10
390. D(H 68,C 25,C 24,C 23) 1.65 0.000059 -0.31 1.34
391. D(C 26,C 25,C 24,C 29) 0.37 0.000034 -0.19 0.18
392. D(C 26,C 25,C 24,C 23) -178.03 0.000063 -0.35 -178.38
393. D(H 69,C 26,C 25,H 68) 0.50 -0.000022 0.03 0.53
394. D(H 69,C 26,C 25,C 24) -179.83 -0.000027 0.07 -179.76
395. D(C 27,C 26,C 25,H 68) -178.80 -0.000012 -0.02 -178.82
396. D(C 27,C 26,C 25,C 24) 0.87 -0.000017 0.02 0.89
397. D(C 28,C 27,C 26,H 69) 179.74 -0.000012 0.12 179.86
398. D(C 28,C 27,C 26,C 25) -0.94 -0.000021 0.17 -0.77
399. D(C 0,C 27,C 26,H 69) -0.43 -0.000017 0.28 -0.16
400. D(C 0,C 27,C 26,C 25) 178.88 -0.000026 0.33 179.21
401. D(C 28,C 27,C 0,H 43) 169.44 0.000017 -0.03 169.41
402. D(C 28,C 27,C 0,C 1) -12.42 0.000032 -0.14 -12.56
403. D(C 26,C 27,C 0,H 43) -10.38 0.000022 -0.19 -10.57
404. D(C 26,C 27,C 0,C 1) 167.76 0.000037 -0.29 167.46
405. D(C 33,C 28,C 27,C 26) 172.83 -0.000004 0.09 172.92
406. D(C 33,C 28,C 27,C 0) -6.99 0.000001 -0.07 -7.06
407. D(C 29,C 28,C 27,C 26) -0.25 0.000041 -0.18 -0.43
408. D(C 29,C 28,C 27,C 0) 179.92 0.000046 -0.34 179.58
409. D(C 30,C 29,C 28,C 33) 9.14 0.000005 -0.15 8.99
410. D(C 30,C 29,C 28,C 27) -177.84 -0.000044 0.11 -177.73
411. D(C 24,C 29,C 28,C 33) -171.54 0.000023 -0.25 -171.79
412. D(C 24,C 29,C 28,C 27) 1.48 -0.000026 0.01 1.49
413. D(C 30,C 29,C 24,C 25) 177.80 0.000007 0.07 177.87
414. D(C 30,C 29,C 24,C 23) -3.75 -0.000023 0.23 -3.52
415. D(C 28,C 29,C 24,C 25) -1.53 -0.000012 0.17 -1.35
416. D(C 28,C 29,C 24,C 23) 176.93 -0.000042 0.32 177.25
417. D(C 42,C 30,C 29,C 28) -178.52 0.000045 -0.23 -178.75
418. D(C 42,C 30,C 29,C 24) 2.17 0.000028 -0.13 2.03
419. D(C 31,C 30,C 29,C 28) 5.24 -0.000007 -0.04 5.20
420. D(C 31,C 30,C 29,C 24) -174.07 -0.000024 0.06 -174.02
421. D(C 34,C 31,C 30,C 42) -2.48 -0.000053 0.35 -2.13
422. D(C 34,C 31,C 30,C 29) 173.75 -0.000004 0.15 173.90
423. D(C 32,C 31,C 30,C 42) 178.63 -0.000057 0.35 178.99
424. D(C 32,C 31,C 30,C 29) -5.14 -0.000009 0.16 -4.98
425. D(C 33,C 32,C 31,C 34) 171.78 0.000005 -0.07 171.71
426. D(C 33,C 32,C 31,C 30) -9.33 0.000007 -0.08 -9.41
427. D(C 5,C 32,C 31,C 34) -4.37 0.000125 -0.67 -5.04
428. D(C 5,C 32,C 31,C 30) 174.52 0.000128 -0.68 173.84
429. D(C 33,C 32,C 5,C 6) -175.86 -0.000077 0.08 -175.78
430. D(C 33,C 32,C 5,C 4) 7.27 0.000087 -0.33 6.93
431. D(C 31,C 32,C 5,C 6) 0.27 -0.000188 0.69 0.96
432. D(C 31,C 32,C 5,C 4) -176.60 -0.000024 0.28 -176.32
433. D(H 70,C 33,C 32,C 5) 82.93 -0.000114 0.31 83.24
434. D(C 28,C 33,C 32,C 31) 22.29 -0.000025 -0.13 22.16
435. D(C 28,C 33,C 32,C 5) -161.54 -0.000142 0.48 -161.06
436. D(C 2,C 33,C 32,C 5) -32.77 -0.000048 0.20 -32.56
437. D(H 70,C 33,C 28,C 29) 94.03 0.000014 0.39 94.42
438. D(H 70,C 33,C 28,C 27) -79.14 0.000045 0.13 -79.00
439. D(C 32,C 33,C 28,C 29) -22.25 0.000047 0.23 -22.02
440. D(C 32,C 33,C 28,C 27) 164.58 0.000078 -0.03 164.55
441. D(C 2,C 33,C 28,C 29) -150.49 -0.000070 0.48 -150.00
442. D(C 2,C 33,C 28,C 27) 36.34 -0.000039 0.22 36.57
443. D(H 70,C 33,C 2,H 45) -172.06 0.000065 -0.15 -172.21
444. D(H 70,C 33,C 2,C 3) -54.81 0.000011 -0.17 -54.98
445. D(H 70,C 33,C 2,C 1) 68.94 0.000043 -0.14 68.81
446. D(C 32,C 33,C 2,H 45) -56.55 0.000070 -0.04 -56.58
447. D(C 32,C 33,C 2,C 3) 60.70 0.000016 -0.06 60.65
448. D(C 2,C 33,C 32,C 31) 151.06 0.000070 -0.40 150.66
449. D(C 32,C 33,C 2,C 1) -175.54 0.000048 -0.02 -175.57
450. D(C 28,C 33,C 2,H 45) 73.42 0.000071 -0.25 73.18
451. D(C 28,C 33,C 2,C 3) -169.33 0.000017 -0.27 -169.60
452. D(H 70,C 33,C 32,C 31) -93.24 0.000003 -0.30 -93.54
453. D(C 28,C 33,C 2,C 1) -45.57 0.000049 -0.23 -45.81
454. D(C 36,C 34,C 31,C 32) -175.05 0.000008 0.03 -175.02
455. D(C 36,C 34,C 31,C 30) 6.05 0.000006 0.04 6.08
456. D(C 35,C 34,C 31,C 32) 4.11 -0.000005 0.13 4.24
457. D(C 35,C 34,C 31,C 30) -174.79 -0.000007 0.14 -174.65
458. D(C 10,C 35,C 34,C 31) -179.27 -0.000056 0.48 -178.79
459. D(C 6,C 35,C 34,C 36) 179.33 -0.000054 0.49 179.82
460. D(C 6,C 35,C 34,C 31) 0.16 -0.000042 0.39 0.56
461. D(C 34,C 35,C 10,C 11) 5.89 0.000013 -0.28 5.61
462. D(C 34,C 35,C 10,C 9) -174.22 0.000059 -0.51 -174.73
463. D(C 6,C 35,C 10,C 11) -173.52 -0.000001 -0.19 -173.71
464. D(C 6,C 35,C 10,C 9) 6.37 0.000045 -0.43 5.94
465. D(C 34,C 35,C 6,C 7) 178.13 0.000140 -0.85 177.28
466. D(C 34,C 35,C 6,C 5) -4.27 -0.000015 -0.38 -4.65
467. D(C 10,C 35,C 6,C 7) -2.46 0.000156 -0.94 -3.40
468. D(C 10,C 35,C 34,C 36) -0.10 -0.000068 0.58 0.48
469. D(C 10,C 35,C 6,C 5) 175.13 0.000000 -0.47 174.67
470. D(C 41,C 36,C 34,C 35) 175.60 0.000065 -0.57 175.02
471. D(C 41,C 36,C 34,C 31) -5.24 0.000053 -0.47 -5.71
472. D(C 37,C 36,C 34,C 35) -5.23 0.000050 -0.44 -5.67
473. D(C 37,C 36,C 34,C 31) 173.93 0.000037 -0.34 173.59
474. D(C 38,C 37,C 36,C 34) 179.98 0.000001 -0.09 179.89
475. D(C 11,C 37,C 36,C 41) -175.93 -0.000006 0.14 -175.80
476. D(C 11,C 37,C 36,C 34) 4.90 0.000009 0.00 4.90
477. D(C 38,C 37,C 11,C 12) 1.93 0.000006 -0.03 1.90
478. D(C 38,C 37,C 11,C 10) -174.14 -0.000052 0.40 -173.74
479. D(C 36,C 37,C 11,C 12) 176.95 0.000009 -0.13 176.82
480. D(C 38,C 37,C 36,C 41) -0.85 -0.000013 0.04 -0.81
481. D(C 36,C 37,C 11,C 10) 0.88 -0.000049 0.30 1.18
482. D(C 39,C 38,C 37,C 36) -4.69 0.000098 -0.66 -5.35
483. D(C 39,C 38,C 37,C 11) 170.33 0.000107 -0.76 169.57
484. D(C 14,C 38,C 37,C 36) 176.50 0.000092 -0.66 175.84
485. D(C 14,C 38,C 37,C 11) -8.48 0.000101 -0.76 -9.24
486. D(C 39,C 38,C 14,C 15) -4.14 0.000076 -0.58 -4.72
487. D(C 39,C 38,C 14,C 13) 172.20 0.000078 -0.89 171.31
488. D(C 37,C 38,C 14,C 15) 174.67 0.000082 -0.58 174.09
489. D(C 37,C 38,C 14,C 13) -8.99 0.000084 -0.89 -9.88
490. D(C 40,C 39,C 38,C 14) -173.06 -0.000103 0.75 -172.31
491. D(C 17,C 39,C 38,C 37) -171.19 -0.000070 0.51 -170.68
492. D(C 17,C 39,C 38,C 14) 7.63 -0.000065 0.51 8.14
493. D(C 40,C 39,C 17,C 18) -7.84 0.000029 -0.23 -8.06
494. D(C 40,C 39,C 17,C 16) 175.35 0.000053 -0.30 175.05
495. D(C 38,C 39,C 17,C 18) 171.46 -0.000010 0.01 171.47
496. D(C 40,C 39,C 38,C 37) 8.11 -0.000108 0.75 8.86
497. D(C 38,C 39,C 17,C 16) -5.35 0.000014 -0.06 -5.41
498. D(C 41,C 40,C 20,C 21) -6.16 -0.000048 0.32 -5.84
499. D(C 41,C 40,C 20,C 19) 170.25 -0.000036 0.22 170.47
500. D(C 39,C 40,C 20,C 21) 176.01 -0.000078 0.54 176.55
501. D(C 39,C 40,C 20,C 19) -7.58 -0.000066 0.44 -7.15
502. D(C 41,C 40,C 39,C 38) -6.01 0.000026 -0.20 -6.21
503. D(C 41,C 40,C 39,C 17) 173.29 -0.000011 0.03 173.32
504. D(C 20,C 40,C 39,C 38) 171.83 0.000057 -0.42 171.40
505. D(C 20,C 40,C 39,C 17) -8.88 0.000019 -0.18 -9.06
506. D(C 42,C 41,C 40,C 39) -178.23 0.000049 -0.31 -178.54
507. D(C 42,C 41,C 40,C 20) 3.93 0.000019 -0.09 3.84
508. D(C 36,C 41,C 40,C 39) 0.47 0.000061 -0.42 0.05
509. D(C 36,C 41,C 40,C 20) -177.38 0.000032 -0.20 -177.58
510. D(C 42,C 41,C 36,C 37) -178.33 -0.000054 0.39 -177.94
511. D(C 42,C 41,C 36,C 34) 0.84 -0.000069 0.52 1.37
512. D(C 40,C 41,C 36,C 37) 2.97 -0.000068 0.50 3.47
513. D(C 40,C 41,C 36,C 34) -177.86 -0.000083 0.63 -177.23
514. D(C 30,C 42,C 41,C 36) 2.72 0.000019 -0.14 2.58
515. D(C 22,C 42,C 41,C 40) 1.72 0.000026 -0.24 1.49
516. D(C 22,C 42,C 41,C 36) -176.98 0.000011 -0.13 -177.11
517. D(C 41,C 42,C 30,C 31) -1.90 0.000040 -0.29 -2.19
518. D(C 41,C 42,C 30,C 29) -178.15 -0.000009 -0.10 -178.25
519. D(C 22,C 42,C 30,C 31) 177.80 0.000048 -0.31 177.49
520. D(C 22,C 42,C 30,C 29) 1.55 -0.000002 -0.12 1.43
521. D(C 41,C 42,C 22,C 23) 175.99 -0.000021 0.26 176.25
522. D(C 41,C 42,C 22,C 21) -5.18 -0.000042 0.34 -4.84
523. D(C 30,C 42,C 22,C 23) -3.71 -0.000029 0.27 -3.44
524. D(C 30,C 42,C 41,C 40) -178.57 0.000034 -0.25 -178.83
525. D(C 30,C 42,C 22,C 21) 175.12 -0.000049 0.35 175.47
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 62 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.960977 -2.593685 4.487336
C 5.830072 -2.096299 3.259074
C 6.952925 -1.362826 2.587470
C 6.947051 -1.505944 1.070522
C 8.018665 -0.608682 0.455084
C 9.322215 -0.549263 1.217401
C 10.403469 0.110734 0.643181
C 10.279511 0.738882 -0.716476
C 11.249402 1.901089 -0.858987
C 12.672728 1.417092 -0.632731
C 12.806658 0.736978 0.702402
C 14.030324 0.661908 1.322595
C 15.249724 1.228713 0.643546
C 16.573890 0.707701 1.193818
C 16.577507 0.559542 2.683822
C 17.737545 0.708526 3.406357
C 17.748713 0.517673 4.788294
C 16.619436 0.090914 5.443522
C 16.585369 -0.072132 6.935059
C 15.717430 -1.262149 7.326530
C 14.363226 -1.178516 6.685224
C 13.246416 -1.629662 7.313360
C 11.985021 -1.671762 6.660347
C 10.838323 -2.097615 7.313726
C 9.615487 -2.195604 6.646155
C 8.434630 -2.626395 7.295312
C 7.262357 -2.743762 6.611041
C 7.199960 -2.456051 5.230929
C 8.340850 -2.034910 4.571943
C 9.556032 -1.881358 5.258303
C 10.708633 -1.404481 4.588976
C 10.622972 -0.964396 3.221412
C 9.436589 -1.093967 2.500176
C 8.300915 -1.887624 3.079903
C 11.753841 -0.371299 2.612151
C 11.646967 0.167088 1.307639
C 12.995156 -0.327879 3.295042
C 14.142294 0.138646 2.636193
C 15.390715 0.180080 3.337598
C 15.436392 -0.138759 4.711258
C 14.280436 -0.682396 5.350688
C 13.075963 -0.773747 4.647883
C 11.914064 -1.285166 5.288772
H 5.136374 -3.087674 4.981814
H 4.891230 -2.150776 2.726414
H 6.864264 -0.293717 2.836649
H 5.971315 -1.232790 0.661473
H 7.134611 -2.550690 0.810648
H 7.622713 0.411746 0.397179
H 8.213578 -0.939958 -0.568043
H 9.263822 1.099054 -0.881444
H 10.493924 -0.013317 -1.484057
H 11.157391 2.349849 -1.850400
H 11.006275 2.665309 -0.116771
H 12.952879 0.718744 -1.429732
H 13.351046 2.270144 -0.686210
H 15.222664 2.320855 0.738623
H 15.209126 0.994568 -0.422377
H 16.787574 -0.274479 0.756102
H 17.381280 1.377442 0.887985
H 18.649740 0.994551 2.901652
H 18.658799 0.695760 5.343651
H 16.163444 0.839824 7.373184
H 17.597122 -0.191719 7.327577
H 16.201050 -2.182273 6.977684
H 15.620523 -1.329035 8.411833
H 13.303225 -1.993382 8.330389
H 10.891193 -2.364836 8.360090
H 8.484817 -2.865321 8.348152
H 6.362875 -3.069814 7.114230
H 8.404989 -2.916809 2.685253
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.264615 -4.901354 8.479836
1 C 6.0000 0 12.011 11.017239 -3.961432 6.158758
2 C 6.0000 0 12.011 13.139124 -2.575367 4.889609
3 C 6.0000 0 12.011 13.128024 -2.845821 2.022994
4 C 6.0000 0 12.011 15.153082 -1.150242 0.859984
5 C 6.0000 0 12.011 17.616434 -1.037957 2.300554
6 C 6.0000 0 12.011 19.659708 0.209258 1.215436
7 C 6.0000 0 12.011 19.425461 1.396284 -1.353944
8 C 6.0000 0 12.011 21.258288 3.592537 -1.623250
9 C 6.0000 0 12.011 23.947985 2.677915 -1.195688
10 C 6.0000 0 12.011 24.201075 1.392687 1.327347
11 C 6.0000 0 12.011 26.513471 1.250825 2.499343
12 C 6.0000 0 12.011 28.817802 2.321932 1.216125
13 C 6.0000 0 12.011 31.320113 1.337361 2.255989
14 C 6.0000 0 12.011 31.326947 1.057381 5.071689
15 C 6.0000 0 12.011 33.519103 1.338920 6.437082
16 C 6.0000 0 12.011 33.540206 0.978260 9.048565
17 C 6.0000 0 12.011 31.406183 0.171803 10.286766
18 C 6.0000 0 12.011 31.341805 -0.136310 13.105362
19 C 6.0000 0 12.011 29.701639 -2.385116 13.845134
20 C 6.0000 0 12.011 27.142564 -2.227072 12.633243
21 C 6.0000 0 12.011 25.032098 -3.079615 13.820247
22 C 6.0000 0 12.011 22.648407 -3.159172 12.586233
23 C 6.0000 0 12.011 20.481462 -3.963918 13.820940
24 C 6.0000 0 12.011 18.170636 -4.149090 12.559413
25 C 6.0000 0 12.011 15.939140 -4.963167 13.786142
26 C 6.0000 0 12.011 13.723865 -5.184959 12.493057
27 C 6.0000 0 12.011 13.605953 -4.641263 9.885022
28 C 6.0000 0 12.011 15.761922 -3.845422 8.639721
29 C 6.0000 0 12.011 18.058283 -3.555252 9.936753
30 C 6.0000 0 12.011 20.236384 -2.654085 8.671908
31 C 6.0000 0 12.011 20.074509 -1.822445 6.087586
32 C 6.0000 0 12.011 17.832569 -2.067298 4.724647
33 C 6.0000 0 12.011 15.686457 -3.567093 5.820173
34 C 6.0000 0 12.011 22.211540 -0.701653 4.936251
35 C 6.0000 0 12.011 22.009577 0.315751 2.471080
36 C 6.0000 0 12.011 24.557287 -0.619602 6.226728
37 C 6.0000 0 12.011 26.725062 0.262003 4.981682
38 C 6.0000 0 12.011 29.084237 0.340301 6.307145
39 C 6.0000 0 12.011 29.170553 -0.262216 8.902987
40 C 6.0000 0 12.011 26.986113 -1.289541 10.111336
41 C 6.0000 0 12.011 24.709988 -1.462170 8.783226
42 C 6.0000 0 12.011 22.514319 -2.428613 9.994330
43 H 1.0000 0 1.008 9.706340 -5.834859 9.414265
44 H 1.0000 0 1.008 9.243084 -4.064377 5.152175
45 H 1.0000 0 1.008 12.971578 -0.555045 5.360490
46 H 1.0000 0 1.008 11.284150 -2.329635 1.250003
47 H 1.0000 0 1.008 13.482460 -4.820106 1.531902
48 H 1.0000 0 1.008 14.404839 0.778087 0.750560
49 H 1.0000 0 1.008 15.521412 -1.776263 -1.073447
50 H 1.0000 0 1.008 17.506087 2.076910 -1.665687
51 H 1.0000 0 1.008 19.830642 -0.025165 -2.804461
52 H 1.0000 0 1.008 21.084414 4.440570 -3.496750
53 H 1.0000 0 1.008 20.798845 5.036704 -0.220664
54 H 1.0000 0 1.008 24.477393 1.358230 -2.701802
55 H 1.0000 0 1.008 25.229820 4.289950 -1.296750
56 H 1.0000 0 1.008 28.766667 4.385781 1.395794
57 H 1.0000 0 1.008 28.741083 1.879461 -0.798176
58 H 1.0000 0 1.008 31.723918 -0.518691 1.428826
59 H 1.0000 0 1.008 32.845859 2.602987 1.678048
60 H 1.0000 0 1.008 35.242902 1.879429 5.483328
61 H 1.0000 0 1.008 35.260019 1.314796 10.098037
62 H 1.0000 0 1.008 30.544483 1.587037 13.933299
63 H 1.0000 0 1.008 33.253741 -0.362297 13.847114
64 H 1.0000 0 1.008 30.615548 -4.123899 13.185911
65 H 1.0000 0 1.008 29.518511 -2.511513 15.896060
66 H 1.0000 0 1.008 25.139453 -3.766946 15.742154
67 H 1.0000 0 1.008 20.581372 -4.468892 15.798280
68 H 1.0000 0 1.008 16.033980 -5.414672 15.775721
69 H 1.0000 0 1.008 12.024091 -5.801108 13.443947
70 H 1.0000 0 1.008 15.883127 -5.511971 5.074393
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:02.776
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.76123183550764
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5156999 -0.108516E+03 0.686E-02 1.50 0.0 T
2 -108.5157005 -0.647533E-06 0.405E-02 1.50 1.0 T
3 -108.5156991 0.147272E-05 0.486E-03 1.50 2.4 T
4 -108.5157009 -0.180382E-05 0.116E-03 1.50 10.2 T
5 -108.5157009 -0.249472E-07 0.676E-04 1.50 17.6 T
6 -108.5157009 -0.127391E-07 0.321E-04 1.50 37.0 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6500024 -17.6875
... ... ... ...
94 2.0000 -0.3841119 -10.4522
95 2.0000 -0.3826374 -10.4121
96 2.0000 -0.3817296 -10.3874
97 2.0000 -0.3738965 -10.1742
98 2.0000 -0.3671614 -9.9910
99 2.0000 -0.3629314 -9.8759
100 2.0000 -0.3344642 -9.1012 (HOMO)
101 -0.2792654 -7.5992 (LUMO)
102 -0.2451646 -6.6713
103 -0.2393916 -6.5142
104 -0.2281448 -6.2081
105 -0.2188000 -5.9539
... ... ...
200 0.7621010 20.7378
-------------------------------------------------------------
HL-Gap 0.0551988 Eh 1.5020 eV
Fermi-level -0.3068648 Eh -8.3502 eV
SCC (total) 0 d, 0 h, 0 min, 0.135 sec
SCC setup ... 0 min, 0.001 sec ( 0.485%)
Dispersion ... 0 min, 0.002 sec ( 1.252%)
classical contributions ... 0 min, 0.000 sec ( 0.263%)
integral evaluation ... 0 min, 0.020 sec ( 15.021%)
iterations ... 0 min, 0.038 sec ( 28.310%)
molecular gradient ... 0 min, 0.073 sec ( 53.951%)
printout ... 0 min, 0.001 sec ( 0.707%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.583699884186 Eh ::
:: gradient norm 0.003334742995 Eh/a0 ::
:: HOMO-LUMO gap 1.502036657577 eV ::
::.................................................::
:: SCC energy -108.515700891760 Eh ::
:: -> isotropic ES 0.005552320622 Eh ::
:: -> anisotropic ES 0.011933246970 Eh ::
:: -> anisotropic XC 0.046717452801 Eh ::
:: -> dispersion -0.113100878933 Eh ::
:: repulsion energy 1.932275631249 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.583699884186 Eh |
| GRADIENT NORM 0.003334742995 Eh/α |
| HOMO-LUMO GAP 1.502036657577 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:02.939
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.163 sec
* cpu-time: 0 d, 0 h, 0 min, 0.163 sec
* ratio c/w: 0.997 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.135 sec
* cpu-time: 0 d, 0 h, 0 min, 0.135 sec
* ratio c/w: 0.996 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.583699884190
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.583699884 Eh
Current gradient norm .... 0.003334743 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 .... 0.842857874
Lowest eigenvalues of augmented Hessian:
-0.001219776 0.002937065 0.006634605 0.014129974 0.015422988
Length of the computed step .... 0.638466161
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.001220
iter: 1 x= -0.002373 g= 275.491980 f(x)= 0.317639
iter: 2 x= -0.003554 g= 102.580753 f(x)= 0.121185
iter: 3 x= -0.004335 g= 48.079350 f(x)= 0.037560
iter: 4 x= -0.004553 g= 31.815742 f(x)= 0.006934
iter: 5 x= -0.004566 g= 28.624272 f(x)= 0.000356
iter: 6 x= -0.004566 g= 28.455312 f(x)= 0.000001
iter: 7 x= -0.004566 g= 28.454812 f(x)= 0.000000
iter: 8 x= -0.004566 g= 28.454811 f(x)= 0.000000
The output lambda is .... -0.004566 (8 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0356758553 RMS(Int)= 0.3873567003
Iter 1: RMS(Cart)= 0.0007810051 RMS(Int)= 0.0003652598
Iter 2: RMS(Cart)= 0.0000416267 RMS(Int)= 0.0000233764
Iter 3: RMS(Cart)= 0.0000026307 RMS(Int)= 0.0000014490
Iter 4: RMS(Cart)= 0.0000001555 RMS(Int)= 0.0000000988
Iter 5: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000064
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0006504789 0.0000050000 NO
RMS gradient 0.0000996813 0.0001000000 YES
MAX gradient 0.0005628432 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0806170758 0.0040000000 NO
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.60
Max(Dihed) 4.62 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) 1.3316 -0.000002 -0.0000 1.3316
2. B(C 2,C 1) 1.4999 -0.000099 0.0001 1.5000
3. B(C 3,C 2) 1.5237 0.000056 -0.0001 1.5236
4. B(C 4,C 3) 1.5272 0.000035 0.0000 1.5272
5. B(C 5,C 4) 1.5113 -0.000072 -0.0001 1.5112
6. B(C 6,C 5) 1.3908 0.000364 0.0002 1.3910
7. B(C 7,C 6) 1.5029 -0.000101 0.0001 1.5030
8. B(C 8,C 7) 1.5204 -0.000061 0.0001 1.5205
9. B(C 9,C 8) 1.5203 0.000056 0.0000 1.5203
10. B(C 10,C 9) 1.5044 0.000021 0.0000 1.5044
11. B(C 11,C 10) 1.3739 0.000290 -0.0008 1.3731
12. B(C 12,C 11) 1.5064 -0.000049 0.0003 1.5067
13. B(C 13,C 12) 1.5257 -0.000127 -0.0004 1.5252
14. B(C 14,C 13) 1.4974 -0.000019 -0.0004 1.4970
15. B(C 15,C 14) 1.3748 0.000156 -0.0008 1.3740
16. B(C 16,C 15) 1.3951 -0.000085 0.0008 1.3959
17. B(C 17,C 16) 1.3736 0.000194 -0.0003 1.3733
18. B(C 18,C 17) 1.5008 0.000011 -0.0000 1.5008
19. B(C 19,C 18) 1.5240 0.000018 0.0003 1.5243
20. B(C 20,C 19) 1.5007 0.000017 0.0002 1.5009
21. B(C 21,C 20) 1.3584 0.000032 0.0000 1.3585
22. B(C 22,C 21) 1.4210 0.000015 0.0001 1.4212
23. B(C 23,C 22) 1.3868 0.000074 -0.0001 1.3867
24. B(C 24,C 23) 1.3966 0.000040 0.0000 1.3966
25. B(C 25,C 24) 1.4147 -0.000021 0.0000 1.4148
26. B(C 26,C 25) 1.3624 0.000037 -0.0000 1.3624
27. B(C 27,C 26) 1.4112 0.000021 -0.0001 1.4111
28. B(C 27,C 0) 1.4515 -0.000057 0.0001 1.4517
29. B(C 28,C 27) 1.3832 0.000050 0.0001 1.3833
30. B(C 29,C 28) 1.4040 -0.000112 0.0001 1.4041
31. B(C 29,C 24) 1.4242 0.000027 -0.0000 1.4242
32. B(C 30,C 29) 1.4156 -0.000014 0.0001 1.4157
33. B(C 31,C 30) 1.4392 -0.000129 0.0000 1.4392
34. B(C 32,C 31) 1.3944 -0.000025 0.0001 1.3945
35. B(C 32,C 5) 1.3983 -0.000207 -0.0002 1.3981
36. B(C 33,C 32) 1.5019 -0.000003 0.0001 1.5020
37. B(C 33,C 28) 1.4998 0.000068 -0.0000 1.4998
38. B(C 33,C 2) 1.5281 0.000026 -0.0000 1.5280
39. B(C 34,C 31) 1.4149 0.000037 0.0001 1.4149
40. B(C 35,C 34) 1.4153 0.000099 -0.0001 1.4152
41. B(C 35,C 10) 1.4269 -0.000097 0.0005 1.4274
42. B(C 35,C 6) 1.4110 -0.000253 -0.0003 1.4107
43. B(C 36,C 34) 1.4174 -0.000188 0.0000 1.4175
44. B(C 37,C 36) 1.4027 -0.000059 -0.0002 1.4025
45. B(C 37,C 11) 1.4184 -0.000198 0.0007 1.4191
46. B(C 38,C 37) 1.4326 0.000102 -0.0005 1.4321
47. B(C 38,C 14) 1.4071 -0.000224 0.0007 1.4078
48. B(C 39,C 38) 1.4109 -0.000024 -0.0007 1.4102
49. B(C 39,C 17) 1.4102 -0.000127 0.0003 1.4105
50. B(C 40,C 39) 1.4285 0.000104 -0.0003 1.4282
51. B(C 40,C 20) 1.4262 -0.000002 -0.0001 1.4261
52. B(C 41,C 40) 1.3975 -0.000032 0.0002 1.3977
53. B(C 41,C 36) 1.4267 0.000061 -0.0001 1.4266
54. B(C 42,C 41) 1.4221 0.000055 -0.0002 1.4219
55. B(C 42,C 30) 1.3989 0.000024 0.0001 1.3990
56. B(C 42,C 22) 1.4268 -0.000055 0.0001 1.4269
57. B(H 43,C 0) 1.0810 0.000005 -0.0000 1.0810
58. B(H 44,C 1) 1.0808 0.000008 -0.0000 1.0808
59. B(H 45,C 2) 1.1013 0.000018 0.0000 1.1013
60. B(H 46,C 3) 1.0927 0.000021 -0.0001 1.0926
61. B(H 47,C 3) 1.0928 -0.000028 0.0001 1.0929
62. B(H 48,C 4) 1.0961 -0.000028 -0.0000 1.0961
63. B(H 49,C 4) 1.0929 0.000062 -0.0001 1.0929
64. B(H 50,C 7) 1.0902 0.000051 0.0002 1.0904
65. B(H 51,C 7) 1.0959 -0.000016 0.0000 1.0959
66. B(H 52,C 8) 1.0921 0.000007 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 0.000012 0.0000 1.0927
68. B(H 54,C 9) 1.0961 0.000016 -0.0000 1.0960
69. B(H 55,C 9) 1.0912 -0.000029 -0.0002 1.0910
70. B(H 56,C 12) 1.0966 0.000032 -0.0000 1.0966
71. B(H 57,C 12) 1.0921 0.000025 -0.0004 1.0917
72. B(H 58,C 13) 1.0963 0.000030 0.0000 1.0964
73. B(H 59,C 13) 1.0927 0.000022 -0.0002 1.0925
74. B(H 60,C 15) 1.0810 0.000003 -0.0000 1.0810
75. B(H 61,C 16) 1.0809 -0.000002 0.0000 1.0809
76. B(H 62,C 18) 1.0962 -0.000012 -0.0000 1.0962
77. B(H 63,C 18) 1.0918 0.000000 -0.0000 1.0918
78. B(H 64,C 19) 1.0965 0.000006 0.0000 1.0965
79. B(H 65,C 19) 1.0917 -0.000009 0.0000 1.0917
80. B(H 66,C 21) 1.0816 0.000000 0.0000 1.0816
81. B(H 67,C 23) 1.0812 -0.000012 0.0000 1.0813
82. B(H 68,C 25) 1.0808 0.000004 -0.0000 1.0808
83. B(H 69,C 26) 1.0810 -0.000010 0.0000 1.0810
84. B(H 70,C 33) 1.1072 -0.000024 -0.0001 1.1070
85. A(C 1,C 0,C 27) 121.40 -0.000002 -0.04 121.36
86. A(C 27,C 0,H 43) 117.40 0.000018 0.01 117.41
87. A(C 1,C 0,H 43) 121.17 -0.000016 0.02 121.19
88. A(C 0,C 1,C 2) 121.47 0.000044 -0.04 121.43
89. A(C 0,C 1,H 44) 121.41 -0.000018 0.02 121.44
90. A(C 2,C 1,H 44) 117.02 -0.000027 0.02 117.04
91. A(C 33,C 2,H 45) 109.36 0.000086 -0.10 109.25
92. A(C 3,C 2,C 33) 106.98 -0.000063 0.08 107.06
93. A(C 1,C 2,H 45) 108.25 -0.000010 0.03 108.27
94. A(C 1,C 2,C 33) 110.37 -0.000021 -0.02 110.35
95. A(C 1,C 2,C 3) 113.39 0.000092 -0.02 113.37
96. A(C 3,C 2,H 45) 108.43 -0.000083 0.03 108.46
97. A(C 2,C 3,C 4) 110.08 -0.000001 0.03 110.10
98. A(C 4,C 3,H 46) 109.20 0.000003 0.04 109.24
99. A(C 2,C 3,H 47) 109.02 0.000040 -0.03 108.99
100. A(C 4,C 3,H 47) 110.21 -0.000000 -0.04 110.17
101. A(C 2,C 3,H 46) 110.65 -0.000041 -0.01 110.64
102. A(H 46,C 3,H 47) 107.65 0.000000 0.00 107.65
103. A(C 3,C 4,H 48) 108.35 0.000024 0.00 108.35
104. A(C 3,C 4,H 49) 108.92 0.000044 0.05 108.98
105. A(C 5,C 4,H 48) 107.56 0.000093 0.06 107.61
106. A(C 3,C 4,C 5) 115.16 -0.000102 -0.05 115.11
107. A(H 48,C 4,H 49) 107.29 0.000012 -0.01 107.27
108. A(C 5,C 4,H 49) 109.29 -0.000063 -0.04 109.25
109. A(C 4,C 5,C 6) 118.75 -0.000129 -0.04 118.70
110. A(C 4,C 5,C 32) 121.20 0.000177 0.04 121.23
111. A(C 6,C 5,C 32) 120.00 -0.000051 0.03 120.03
112. A(C 7,C 6,C 35) 118.82 0.000091 0.16 118.98
113. A(C 5,C 6,C 35) 120.64 0.000042 -0.02 120.63
114. A(C 5,C 6,C 7) 120.51 -0.000136 -0.13 120.39
115. A(C 6,C 7,H 51) 109.31 0.000031 0.08 109.39
116. A(C 8,C 7,H 50) 109.12 -0.000010 -0.05 109.07
117. A(C 6,C 7,H 50) 110.60 -0.000027 -0.14 110.46
118. A(C 6,C 7,C 8) 110.59 -0.000067 0.11 110.70
119. A(H 50,C 7,H 51) 107.64 0.000027 -0.05 107.59
120. A(C 8,C 7,H 51) 109.52 0.000050 0.03 109.56
121. A(C 7,C 8,C 9) 109.87 0.000028 0.07 109.94
122. A(C 9,C 8,H 52) 110.17 0.000017 -0.01 110.16
123. A(C 7,C 8,H 52) 110.21 -0.000023 -0.04 110.17
124. A(C 9,C 8,H 53) 109.26 -0.000014 -0.03 109.23
125. A(H 52,C 8,H 53) 108.09 0.000007 0.01 108.10
126. A(C 7,C 8,H 53) 109.21 -0.000016 0.00 109.21
127. A(C 8,C 9,H 55) 109.01 -0.000006 0.01 109.03
128. A(C 10,C 9,H 55) 109.97 0.000090 0.07 110.04
129. A(C 8,C 9,C 10) 111.06 -0.000092 -0.09 110.97
130. A(C 10,C 9,H 54) 109.54 0.000008 -0.04 109.50
131. A(C 8,C 9,H 54) 109.51 0.000012 -0.03 109.47
132. A(H 54,C 9,H 55) 107.67 -0.000009 0.10 107.77
133. A(C 11,C 10,C 35) 120.70 -0.000113 0.01 120.71
134. A(C 9,C 10,C 35) 118.99 0.000073 -0.14 118.85
135. A(C 9,C 10,C 11) 120.31 0.000040 0.13 120.43
136. A(C 10,C 11,C 37) 120.57 -0.000035 -0.02 120.55
137. A(C 12,C 11,C 37) 119.50 0.000178 -0.39 119.10
138. A(C 10,C 11,C 12) 119.80 -0.000142 0.39 120.18
139. A(H 56,C 12,H 57) 107.29 -0.000058 0.21 107.50
140. A(C 13,C 12,H 57) 108.12 -0.000006 -0.00 108.12
141. A(C 11,C 12,C 13) 114.30 0.000048 -0.60 113.70
142. A(C 11,C 12,H 57) 109.22 -0.000047 0.35 109.57
143. A(C 13,C 12,H 56) 109.28 0.000066 0.02 109.30
144. A(C 11,C 12,H 56) 108.40 -0.000010 0.08 108.48
145. A(C 12,C 13,C 14) 113.25 -0.000048 -0.55 112.70
146. A(H 58,C 13,H 59) 107.06 -0.000108 0.21 107.27
147. A(C 12,C 13,H 59) 109.33 -0.000057 0.19 109.52
148. A(C 14,C 13,H 59) 109.72 0.000051 0.35 110.07
149. A(C 14,C 13,H 58) 107.95 -0.000018 0.03 107.98
150. A(C 12,C 13,H 58) 109.34 0.000177 -0.18 109.15
151. A(C 13,C 14,C 15) 120.95 -0.000208 0.58 121.54
152. A(C 15,C 14,C 38) 119.78 0.000001 0.00 119.79
153. A(C 13,C 14,C 38) 119.14 0.000207 -0.60 118.54
154. A(C 14,C 15,C 16) 120.83 0.000012 -0.07 120.77
155. A(C 16,C 15,H 60) 119.47 0.000033 0.00 119.47
156. A(C 14,C 15,H 60) 119.69 -0.000046 0.07 119.76
157. A(C 15,C 16,H 61) 119.55 0.000062 -0.03 119.51
158. A(C 17,C 16,H 61) 119.89 -0.000004 -0.01 119.88
159. A(C 15,C 16,C 17) 120.56 -0.000057 0.04 120.60
160. A(C 18,C 17,C 39) 118.64 0.000080 -0.15 118.49
161. A(C 16,C 17,C 39) 119.51 -0.000035 0.00 119.52
162. A(C 16,C 17,C 18) 121.77 -0.000046 0.15 121.92
163. A(C 19,C 18,H 62) 109.13 0.000011 -0.03 109.10
164. A(C 19,C 18,H 63) 110.48 0.000022 0.00 110.48
165. A(H 62,C 18,H 63) 107.70 -0.000005 0.01 107.72
166. A(C 17,C 18,H 63) 110.37 -0.000013 0.05 110.42
167. A(C 17,C 18,H 62) 108.40 0.000028 -0.01 108.39
168. A(C 17,C 18,C 19) 110.67 -0.000041 -0.02 110.65
169. A(C 20,C 19,H 65) 110.37 -0.000029 0.00 110.38
170. A(C 20,C 19,H 64) 107.99 0.000010 -0.01 107.98
171. A(C 18,C 19,C 20) 111.14 0.000014 0.05 111.19
172. A(C 18,C 19,H 64) 108.80 -0.000042 -0.00 108.80
173. A(H 64,C 19,H 65) 107.70 0.000013 -0.01 107.69
174. A(C 18,C 19,H 65) 110.72 0.000033 -0.03 110.69
175. A(C 19,C 20,C 21) 121.72 0.000031 0.02 121.74
176. A(C 21,C 20,C 40) 120.03 -0.000005 -0.01 120.02
177. A(C 19,C 20,C 40) 118.14 -0.000025 -0.02 118.12
178. A(C 20,C 21,C 22) 121.81 -0.000006 0.01 121.83
179. A(C 22,C 21,H 66) 117.95 -0.000027 -0.01 117.95
180. A(C 20,C 21,H 66) 120.22 0.000034 -0.01 120.21
181. A(C 21,C 22,C 23) 121.77 -0.000016 0.01 121.79
182. A(C 23,C 22,C 42) 119.67 0.000016 -0.02 119.65
183. A(C 21,C 22,C 42) 118.55 -0.000001 0.01 118.56
184. A(C 22,C 23,C 24) 121.35 -0.000050 0.02 121.37
185. A(C 24,C 23,H 67) 119.21 0.000056 -0.02 119.19
186. A(C 22,C 23,H 67) 119.43 -0.000006 0.00 119.44
187. A(C 23,C 24,C 29) 119.13 0.000011 0.01 119.15
188. A(C 23,C 24,C 25) 122.20 -0.000036 0.00 122.20
189. A(C 25,C 24,C 29) 118.65 0.000025 -0.02 118.64
190. A(C 24,C 25,C 26) 120.93 0.000034 -0.01 120.92
191. A(C 26,C 25,H 68) 120.68 0.000048 -0.00 120.67
192. A(C 24,C 25,H 68) 118.40 -0.000083 0.02 118.41
193. A(C 25,C 26,C 27) 120.78 -0.000065 0.02 120.80
194. A(C 27,C 26,H 69) 118.68 0.000000 -0.01 118.68
195. A(C 25,C 26,H 69) 120.54 0.000065 -0.02 120.52
196. A(C 26,C 27,C 28) 119.44 -0.000012 0.01 119.45
197. A(C 0,C 27,C 28) 119.26 0.000040 -0.00 119.26
198. A(C 0,C 27,C 26) 121.29 -0.000027 -0.01 121.29
199. A(C 29,C 28,C 33) 119.91 0.000015 0.06 119.97
200. A(C 27,C 28,C 33) 118.81 -0.000090 -0.01 118.80
201. A(C 27,C 28,C 29) 120.95 0.000074 -0.04 120.91
202. A(C 28,C 29,C 30) 120.69 0.000041 -0.03 120.66
203. A(C 24,C 29,C 30) 120.07 0.000014 -0.01 120.06
204. A(C 24,C 29,C 28) 119.23 -0.000056 0.04 119.27
205. A(C 31,C 30,C 42) 120.04 0.000038 0.00 120.04
206. A(C 29,C 30,C 42) 119.59 -0.000023 -0.00 119.59
207. A(C 29,C 30,C 31) 120.25 -0.000014 -0.01 120.24
208. A(C 32,C 31,C 34) 119.75 0.000012 -0.05 119.70
209. A(C 30,C 31,C 34) 119.33 -0.000007 0.01 119.34
210. A(C 30,C 31,C 32) 120.91 -0.000005 0.04 120.95
211. A(C 31,C 32,C 33) 119.52 0.000064 -0.02 119.51
212. A(C 5,C 32,C 33) 119.87 -0.000098 0.06 119.93
213. A(C 5,C 32,C 31) 120.52 0.000032 -0.01 120.51
214. A(C 28,C 33,C 32) 114.57 -0.000092 -0.01 114.55
215. A(C 2,C 33,C 32) 111.17 0.000052 -0.06 111.11
216. A(C 2,C 33,C 28) 112.20 0.000044 -0.10 112.09
217. A(C 32,C 33,H 70) 106.41 0.000026 0.06 106.47
218. A(C 28,C 33,H 70) 105.12 0.000031 0.07 105.19
219. A(C 2,C 33,H 70) 106.70 -0.000064 0.08 106.77
220. A(C 35,C 34,C 36) 119.90 -0.000024 -0.01 119.90
221. A(C 31,C 34,C 36) 120.35 0.000020 -0.04 120.31
222. A(C 31,C 34,C 35) 119.74 0.000005 0.05 119.78
223. A(C 10,C 35,C 34) 118.79 0.000067 0.01 118.80
224. A(C 6,C 35,C 34) 119.04 -0.000037 -0.02 119.02
225. A(C 6,C 35,C 10) 122.17 -0.000030 0.02 122.19
226. A(C 37,C 36,C 41) 120.20 -0.000044 0.01 120.21
227. A(C 34,C 36,C 41) 119.79 0.000033 0.02 119.81
228. A(C 34,C 36,C 37) 120.01 0.000011 -0.02 119.98
229. A(C 36,C 37,C 38) 119.49 0.000025 -0.04 119.45
230. A(C 11,C 37,C 38) 120.77 -0.000120 0.00 120.77
231. A(C 11,C 37,C 36) 119.55 0.000096 0.03 119.58
232. A(C 37,C 38,C 39) 119.89 0.000018 0.01 119.90
233. A(C 14,C 38,C 39) 119.08 0.000017 0.03 119.11
234. A(C 14,C 38,C 37) 121.02 -0.000036 -0.05 120.97
235. A(C 38,C 39,C 40) 119.71 -0.000034 -0.02 119.69
236. A(C 17,C 39,C 40) 120.56 -0.000034 0.08 120.64
237. A(C 17,C 39,C 38) 119.73 0.000067 -0.06 119.67
238. A(C 39,C 40,C 41) 119.81 -0.000009 -0.02 119.79
239. A(C 20,C 40,C 41) 119.86 0.000008 0.02 119.88
240. A(C 20,C 40,C 39) 120.28 0.000002 -0.00 120.28
241. A(C 40,C 41,C 42) 120.07 -0.000011 0.01 120.08
242. A(C 36,C 41,C 42) 119.57 -0.000041 0.01 119.57
243. A(C 36,C 41,C 40) 120.35 0.000052 -0.02 120.33
244. A(C 30,C 42,C 41) 120.61 -0.000041 -0.01 120.60
245. A(C 22,C 42,C 41) 119.34 0.000011 -0.01 119.34
246. A(C 22,C 42,C 30) 120.04 0.000030 0.02 120.06
247. D(C 2,C 1,C 0,C 27) -0.37 0.000017 0.03 -0.34
248. D(H 44,C 1,C 0,C 27) -176.59 0.000038 -0.07 -176.66
249. D(H 44,C 1,C 0,H 43) 1.37 0.000028 -0.08 1.29
250. D(C 2,C 1,C 0,H 43) 177.59 0.000007 0.02 177.61
251. D(C 3,C 2,C 1,H 44) -33.85 -0.000098 0.35 -33.50
252. D(C 33,C 2,C 1,C 0) 29.77 -0.000045 0.18 29.96
253. D(C 33,C 2,C 1,H 44) -153.85 -0.000065 0.28 -153.57
254. D(H 45,C 2,C 1,H 44) 86.49 -0.000151 0.40 86.90
255. D(H 45,C 2,C 1,C 0) -89.88 -0.000131 0.31 -89.58
256. D(C 3,C 2,C 1,C 0) 149.77 -0.000078 0.26 150.03
257. D(H 46,C 3,C 2,C 33) 174.77 0.000018 -0.04 174.73
258. D(C 4,C 3,C 2,C 33) -64.44 -0.000006 0.02 -64.42
259. D(C 4,C 3,C 2,C 1) 173.65 0.000006 0.00 173.65
260. D(H 47,C 3,C 2,C 33) 56.56 0.000018 -0.03 56.54
261. D(H 46,C 3,C 2,C 1) 52.86 0.000030 -0.06 52.80
262. D(H 47,C 3,C 2,H 45) 174.40 0.000042 -0.09 174.32
263. D(C 4,C 3,C 2,H 45) 53.40 0.000018 -0.04 53.36
264. D(H 47,C 3,C 2,C 1) -65.35 0.000030 -0.04 -65.39
265. D(H 46,C 3,C 2,H 45) -67.39 0.000042 -0.11 -67.49
266. D(H 48,C 4,C 3,C 2) -80.87 0.000004 -0.18 -81.05
267. D(C 5,C 4,C 3,C 2) 39.59 0.000073 -0.14 39.45
268. D(H 48,C 4,C 3,H 47) 158.85 -0.000045 -0.14 158.71
269. D(H 49,C 4,C 3,C 2) 162.73 -0.000048 -0.20 162.54
270. D(H 49,C 4,C 3,H 46) -75.61 -0.000098 -0.17 -75.78
271. D(H 49,C 4,C 3,H 47) 42.45 -0.000096 -0.16 42.29
272. D(C 5,C 4,C 3,H 46) 161.25 0.000023 -0.11 161.14
273. D(C 5,C 4,C 3,H 47) -80.70 0.000025 -0.10 -80.80
274. D(H 48,C 4,C 3,H 46) 40.80 -0.000047 -0.15 40.64
275. D(C 6,C 5,C 4,H 48) -66.91 0.000028 -0.04 -66.94
276. D(C 6,C 5,C 4,H 49) 49.25 0.000060 -0.04 49.21
277. D(C 6,C 5,C 4,C 3) 172.20 -0.000005 -0.05 172.15
278. D(C 32,C 5,C 4,H 48) 110.41 -0.000062 0.24 110.66
279. D(C 32,C 5,C 4,H 49) -133.43 -0.000030 0.24 -133.19
280. D(C 32,C 5,C 4,C 3) -10.48 -0.000095 0.23 -10.24
281. D(C 35,C 6,C 5,C 4) -178.71 -0.000069 0.29 -178.42
282. D(C 35,C 6,C 5,C 32) 3.94 0.000014 0.01 3.94
283. D(C 7,C 6,C 5,C 4) -0.67 -0.000141 0.68 0.01
284. D(C 7,C 6,C 5,C 32) -178.02 -0.000059 0.40 -177.63
285. D(H 51,C 7,C 6,C 35) 91.76 -0.000090 1.45 93.21
286. D(H 50,C 7,C 6,C 5) 32.03 0.000018 0.99 33.02
287. D(C 8,C 7,C 6,C 35) -28.90 -0.000129 1.28 -27.61
288. D(C 8,C 7,C 6,C 5) 153.03 -0.000057 0.90 153.94
289. D(H 51,C 7,C 6,C 5) -86.31 -0.000018 1.07 -85.24
290. D(H 50,C 7,C 6,C 35) -149.90 -0.000054 1.36 -148.53
291. D(H 53,C 8,C 7,H 51) 177.80 0.000036 -0.87 176.93
292. D(H 53,C 8,C 7,H 50) 60.21 -0.000019 -0.80 59.41
293. D(H 52,C 8,C 7,H 51) 59.21 0.000050 -0.86 58.35
294. D(H 52,C 8,C 7,C 6) 179.74 0.000078 -0.66 179.08
295. D(H 52,C 8,C 7,H 50) -58.39 -0.000005 -0.79 -59.18
296. D(C 9,C 8,C 7,H 51) -62.37 0.000026 -0.87 -63.24
297. D(H 53,C 8,C 7,C 6) -61.67 0.000064 -0.67 -62.33
298. D(C 9,C 8,C 7,H 50) -179.97 -0.000030 -0.80 -180.76
299. D(C 9,C 8,C 7,C 6) 58.16 0.000053 -0.66 57.50
300. D(H 55,C 9,C 8,H 53) -57.27 0.000033 -0.48 -57.75
301. D(H 55,C 9,C 8,C 7) -177.06 0.000044 -0.51 -177.56
302. D(H 55,C 9,C 8,H 52) 61.34 0.000043 -0.50 60.84
303. D(H 54,C 9,C 8,H 52) -56.23 0.000051 -0.60 -56.82
304. D(H 54,C 9,C 8,H 53) -174.83 0.000041 -0.59 -175.41
305. D(C 10,C 9,C 8,H 53) 64.06 0.000082 -0.45 63.61
306. D(H 54,C 9,C 8,C 7) 65.38 0.000052 -0.61 64.77
307. D(C 10,C 9,C 8,H 52) -177.34 0.000092 -0.46 -177.80
308. D(C 10,C 9,C 8,C 7) -55.73 0.000093 -0.47 -56.21
309. D(C 11,C 10,C 9,C 8) -156.19 -0.000113 0.79 -155.39
310. D(C 11,C 10,C 9,H 54) 82.72 -0.000074 0.92 83.65
311. D(C 35,C 10,C 9,H 55) 144.91 -0.000150 0.97 145.89
312. D(C 35,C 10,C 9,C 8) 24.15 -0.000142 0.97 25.13
313. D(C 11,C 10,C 9,H 55) -35.43 -0.000121 0.79 -34.63
314. D(C 35,C 10,C 9,H 54) -96.94 -0.000102 1.10 -95.83
315. D(C 37,C 11,C 10,C 35) -6.47 0.000006 -0.06 -6.53
316. D(C 37,C 11,C 10,C 9) 173.87 -0.000023 0.13 174.00
317. D(C 12,C 11,C 10,C 35) 177.90 -0.000018 0.32 178.22
318. D(C 12,C 11,C 10,C 9) -1.76 -0.000048 0.51 -1.25
319. D(H 57,C 12,C 11,C 37) 144.09 -0.000241 2.29 146.38
320. D(H 57,C 12,C 11,C 10) -40.23 -0.000225 1.93 -38.30
321. D(H 56,C 12,C 11,C 37) -99.31 -0.000341 2.77 -96.54
322. D(H 56,C 12,C 11,C 10) 76.36 -0.000326 2.41 78.78
323. D(C 13,C 12,C 11,C 37) 22.83 -0.000231 2.44 25.27
324. D(C 13,C 12,C 11,C 10) -161.49 -0.000215 2.08 -159.41
325. D(H 59,C 13,C 12,H 56) -40.50 0.000502 -4.36 -44.86
326. D(H 58,C 13,C 12,H 57) -40.93 0.000526 -4.36 -45.29
327. D(H 58,C 13,C 12,H 56) -157.41 0.000563 -4.62 -162.03
328. D(H 58,C 13,C 12,C 11) 80.93 0.000493 -4.31 76.62
329. D(H 59,C 13,C 12,C 11) -162.16 0.000432 -4.05 -166.21
330. D(C 14,C 13,C 12,H 57) -161.34 0.000455 -3.90 -165.24
331. D(C 14,C 13,C 12,H 56) 82.18 0.000492 -4.15 78.02
332. D(H 59,C 13,C 12,H 57) 75.98 0.000464 -4.10 71.88
333. D(C 14,C 13,C 12,C 11) -39.49 0.000422 -3.84 -43.33
334. D(C 38,C 14,C 13,H 58) -87.12 -0.000454 3.60 -83.51
335. D(C 38,C 14,C 13,H 59) 156.54 -0.000344 3.15 159.70
336. D(C 15,C 14,C 13,H 58) 88.87 -0.000469 3.41 92.28
337. D(C 15,C 14,C 13,H 59) -27.46 -0.000358 2.96 -24.51
338. D(C 38,C 14,C 13,C 12) 34.08 -0.000274 3.03 37.12
339. D(C 15,C 14,C 13,C 12) -149.93 -0.000289 2.84 -147.09
340. D(H 60,C 15,C 14,C 38) 179.65 -0.000006 0.09 179.74
341. D(H 60,C 15,C 14,C 13) 3.68 0.000001 0.31 3.99
342. D(C 16,C 15,C 14,C 38) -1.47 -0.000020 0.22 -1.25
343. D(C 16,C 15,C 14,C 13) -177.43 -0.000014 0.44 -176.99
344. D(H 61,C 16,C 15,C 14) -176.48 -0.000009 0.06 -176.42
345. D(C 17,C 16,C 15,H 60) -176.80 -0.000037 0.34 -176.46
346. D(C 17,C 16,C 15,C 14) 4.31 -0.000022 0.22 4.52
347. D(H 61,C 16,C 15,H 60) 2.41 -0.000025 0.19 2.59
348. D(C 39,C 17,C 16,H 61) 179.99 0.000010 -0.13 179.86
349. D(C 39,C 17,C 16,C 15) -0.80 0.000023 -0.29 -1.09
350. D(C 18,C 17,C 16,H 61) 3.21 0.000019 -0.16 3.05
351. D(C 18,C 17,C 16,C 15) -177.58 0.000032 -0.32 -177.90
352. D(H 63,C 18,C 17,C 39) 161.32 -0.000042 0.33 161.66
353. D(H 62,C 18,C 17,C 39) -80.94 -0.000039 0.37 -80.57
354. D(H 62,C 18,C 17,C 16) 95.87 -0.000052 0.41 96.27
355. D(H 63,C 18,C 17,C 16) -21.87 -0.000054 0.37 -21.50
356. D(C 19,C 18,C 17,C 39) 38.70 -0.000032 0.31 39.02
357. D(C 19,C 18,C 17,C 16) -144.49 -0.000045 0.35 -144.14
358. D(H 65,C 19,C 18,H 63) 62.42 0.000040 -0.14 62.29
359. D(H 65,C 19,C 18,C 17) -175.02 0.000010 -0.09 -175.11
360. D(H 64,C 19,C 18,H 63) -55.75 0.000031 -0.10 -55.86
361. D(H 64,C 19,C 18,H 62) -173.99 0.000017 -0.10 -174.10
362. D(H 64,C 19,C 18,C 17) 66.80 0.000000 -0.06 66.74
363. D(C 20,C 19,C 18,H 63) -174.53 0.000036 -0.12 -174.65
364. D(H 65,C 19,C 18,H 62) -55.82 0.000027 -0.13 -55.95
365. D(C 20,C 19,C 18,H 62) 67.23 0.000022 -0.12 67.11
366. D(C 20,C 19,C 18,C 17) -51.97 0.000006 -0.08 -52.05
367. D(C 40,C 20,C 19,H 65) 161.14 0.000083 -0.34 160.80
368. D(C 40,C 20,C 19,H 64) -81.37 0.000088 -0.35 -81.72
369. D(C 40,C 20,C 19,C 18) 37.90 0.000052 -0.33 37.56
370. D(C 21,C 20,C 19,H 65) -22.62 0.000095 -0.46 -23.08
371. D(C 21,C 20,C 19,H 64) 94.87 0.000100 -0.47 94.40
372. D(C 21,C 20,C 19,C 18) -145.86 0.000064 -0.45 -146.31
373. D(C 22,C 21,C 20,C 19) -173.77 0.000007 -0.09 -173.86
374. D(H 66,C 21,C 20,C 40) -179.12 0.000022 -0.18 -179.30
375. D(H 66,C 21,C 20,C 19) 4.71 0.000011 -0.06 4.65
376. D(C 22,C 21,C 20,C 40) 2.40 0.000018 -0.21 2.19
377. D(C 42,C 22,C 21,H 66) -175.58 0.000010 -0.13 -175.72
378. D(C 42,C 22,C 21,C 20) 2.93 0.000015 -0.10 2.83
379. D(C 23,C 22,C 21,H 66) 3.30 -0.000001 -0.05 3.26
380. D(C 23,C 22,C 21,C 20) -178.18 0.000004 -0.01 -178.20
381. D(H 67,C 23,C 22,C 42) -178.40 0.000021 -0.10 -178.50
382. D(H 67,C 23,C 22,C 21) 2.73 0.000033 -0.19 2.54
383. D(C 24,C 23,C 22,C 42) 1.94 0.000011 -0.15 1.79
384. D(C 24,C 23,C 22,C 21) -176.94 0.000023 -0.23 -177.17
385. D(C 29,C 24,C 23,H 67) -178.15 -0.000007 -0.10 -178.25
386. D(C 29,C 24,C 23,C 22) 1.52 0.000002 -0.06 1.46
387. D(C 25,C 24,C 23,H 67) 0.41 -0.000020 0.03 0.44
388. D(C 25,C 24,C 23,C 22) -179.93 -0.000010 0.08 -179.85
389. D(H 68,C 25,C 24,C 29) 179.90 0.000011 -0.11 179.79
390. D(H 68,C 25,C 24,C 23) 1.34 0.000024 -0.25 1.09
391. D(C 26,C 25,C 24,C 29) 0.18 0.000005 -0.13 0.05
392. D(C 26,C 25,C 24,C 23) -178.38 0.000018 -0.27 -178.64
393. D(H 69,C 26,C 25,H 68) 0.53 -0.000012 0.03 0.56
394. D(H 69,C 26,C 25,C 24) -179.76 -0.000006 0.05 -179.71
395. D(C 27,C 26,C 25,H 68) -178.82 -0.000011 -0.01 -178.84
396. D(C 27,C 26,C 25,C 24) 0.89 -0.000005 0.01 0.90
397. D(C 28,C 27,C 26,H 69) 179.86 -0.000000 0.09 179.95
398. D(C 28,C 27,C 26,C 25) -0.77 -0.000001 0.12 -0.65
399. D(C 0,C 27,C 26,H 69) -0.16 0.000020 0.12 -0.04
400. D(C 0,C 27,C 26,C 25) 179.21 0.000020 0.16 179.36
401. D(C 28,C 27,C 0,H 43) 169.41 0.000027 -0.13 169.27
402. D(C 28,C 27,C 0,C 1) -12.56 0.000017 -0.15 -12.71
403. D(C 26,C 27,C 0,H 43) -10.57 0.000007 -0.17 -10.74
404. D(C 26,C 27,C 0,C 1) 167.46 -0.000004 -0.18 167.28
405. D(C 33,C 28,C 27,C 26) 172.92 -0.000003 0.07 172.99
406. D(C 33,C 28,C 27,C 0) -7.06 -0.000023 0.04 -7.02
407. D(C 29,C 28,C 27,C 26) -0.43 0.000006 -0.13 -0.56
408. D(C 29,C 28,C 27,C 0) 179.59 -0.000015 -0.16 179.43
409. D(C 30,C 29,C 28,C 33) 8.99 0.000010 -0.12 8.86
410. D(C 30,C 29,C 28,C 27) -177.73 -0.000005 0.07 -177.66
411. D(C 24,C 29,C 28,C 33) -171.79 0.000010 -0.20 -171.99
412. D(C 24,C 29,C 28,C 27) 1.49 -0.000006 0.00 1.49
413. D(C 30,C 29,C 24,C 25) 177.87 0.000000 0.06 177.93
414. D(C 30,C 29,C 24,C 23) -3.52 -0.000013 0.19 -3.34
415. D(C 28,C 29,C 24,C 25) -1.35 0.000000 0.13 -1.23
416. D(C 28,C 29,C 24,C 23) 177.25 -0.000012 0.26 177.51
417. D(C 42,C 30,C 29,C 28) -178.75 0.000008 -0.18 -178.93
418. D(C 42,C 30,C 29,C 24) 2.03 0.000009 -0.11 1.93
419. D(C 31,C 30,C 29,C 28) 5.20 -0.000016 -0.01 5.19
420. D(C 31,C 30,C 29,C 24) -174.02 -0.000014 0.07 -173.95
421. D(C 34,C 31,C 30,C 42) -2.13 -0.000033 0.29 -1.84
422. D(C 34,C 31,C 30,C 29) 173.90 -0.000012 0.11 174.02
423. D(C 32,C 31,C 30,C 42) 178.99 -0.000019 0.30 179.29
424. D(C 32,C 31,C 30,C 29) -4.98 0.000002 0.12 -4.85
425. D(C 33,C 32,C 31,C 34) 171.71 0.000024 -0.09 171.63
426. D(C 33,C 32,C 31,C 30) -9.41 0.000010 -0.10 -9.51
427. D(C 5,C 32,C 31,C 34) -5.04 0.000053 -0.56 -5.60
428. D(C 5,C 32,C 31,C 30) 173.84 0.000039 -0.57 173.26
429. D(C 33,C 32,C 5,C 6) -175.78 -0.000028 0.03 -175.75
430. D(C 33,C 32,C 5,C 4) 6.93 0.000066 -0.25 6.68
431. D(C 31,C 32,C 5,C 6) 0.97 -0.000051 0.50 1.46
432. D(C 31,C 32,C 5,C 4) -176.32 0.000042 0.22 -176.10
433. D(H 70,C 33,C 32,C 5) 83.24 -0.000068 0.31 83.55
434. D(C 28,C 33,C 32,C 31) 22.16 -0.000039 -0.04 22.12
435. D(C 28,C 33,C 32,C 5) -161.07 -0.000063 0.43 -160.63
436. D(C 2,C 33,C 32,C 5) -32.56 -0.000034 0.21 -32.35
437. D(H 70,C 33,C 28,C 29) 94.42 0.000038 0.25 94.67
438. D(H 70,C 33,C 28,C 27) -79.00 0.000042 0.06 -78.94
439. D(C 32,C 33,C 28,C 29) -22.02 0.000035 0.14 -21.88
440. D(C 32,C 33,C 28,C 27) 164.55 0.000039 -0.05 164.50
441. D(C 2,C 33,C 28,C 29) -150.01 0.000002 0.33 -149.67
442. D(C 2,C 33,C 28,C 27) 36.57 0.000006 0.15 36.72
443. D(H 70,C 33,C 2,H 45) -172.21 0.000065 -0.22 -172.43
444. D(H 70,C 33,C 2,C 3) -54.98 -0.000022 -0.19 -55.17
445. D(H 70,C 33,C 2,C 1) 68.81 0.000037 -0.18 68.63
446. D(C 32,C 33,C 2,H 45) -56.59 0.000087 -0.13 -56.71
447. D(C 32,C 33,C 2,C 3) 60.65 -0.000000 -0.10 60.54
448. D(C 2,C 33,C 32,C 31) 150.66 -0.000010 -0.25 150.40
449. D(C 32,C 33,C 2,C 1) -175.57 0.000059 -0.09 -175.66
450. D(C 28,C 33,C 2,H 45) 73.17 0.000043 -0.29 72.88
451. D(C 28,C 33,C 2,C 3) -169.59 -0.000045 -0.27 -169.86
452. D(H 70,C 33,C 32,C 31) -93.54 -0.000044 -0.16 -93.70
453. D(C 28,C 33,C 2,C 1) -45.81 0.000015 -0.25 -46.06
454. D(C 36,C 34,C 31,C 32) -175.02 -0.000007 0.04 -174.98
455. D(C 36,C 34,C 31,C 30) 6.08 0.000007 0.06 6.14
456. D(C 35,C 34,C 31,C 32) 4.24 -0.000008 0.13 4.37
457. D(C 35,C 34,C 31,C 30) -174.65 0.000005 0.14 -174.51
458. D(C 10,C 35,C 34,C 31) -178.79 -0.000014 0.36 -178.43
459. D(C 6,C 35,C 34,C 36) 179.82 -0.000032 0.45 180.27
460. D(C 6,C 35,C 34,C 31) 0.55 -0.000031 0.37 0.92
461. D(C 34,C 35,C 10,C 11) 5.61 -0.000007 -0.22 5.39
462. D(C 34,C 35,C 10,C 9) -174.73 0.000022 -0.40 -175.13
463. D(C 6,C 35,C 10,C 11) -173.71 0.000010 -0.23 -173.94
464. D(C 6,C 35,C 10,C 9) 5.95 0.000039 -0.41 5.53
465. D(C 34,C 35,C 6,C 7) 177.27 0.000107 -0.80 176.47
466. D(C 34,C 35,C 6,C 5) -4.66 0.000031 -0.43 -5.09
467. D(C 10,C 35,C 6,C 7) -3.40 0.000091 -0.79 -4.20
468. D(C 10,C 35,C 34,C 36) 0.48 -0.000015 0.44 0.92
469. D(C 10,C 35,C 6,C 5) 174.67 0.000015 -0.42 174.24
470. D(C 41,C 36,C 34,C 35) 175.03 0.000029 -0.50 174.52
471. D(C 41,C 36,C 34,C 31) -5.71 0.000027 -0.42 -6.13
472. D(C 37,C 36,C 34,C 35) -5.67 0.000028 -0.39 -6.06
473. D(C 37,C 36,C 34,C 31) 173.59 0.000027 -0.31 173.29
474. D(C 38,C 37,C 36,C 34) 179.89 -0.000028 0.03 179.92
475. D(C 11,C 37,C 36,C 41) -175.80 -0.000029 0.23 -175.57
476. D(C 11,C 37,C 36,C 34) 4.90 -0.000028 0.11 5.01
477. D(C 38,C 37,C 11,C 12) 1.89 0.000021 -0.14 1.75
478. D(C 38,C 37,C 11,C 10) -173.75 0.000010 0.20 -173.55
479. D(C 36,C 37,C 11,C 12) 176.82 0.000029 -0.23 176.59
480. D(C 38,C 37,C 36,C 41) -0.81 -0.000028 0.14 -0.67
481. D(C 36,C 37,C 11,C 10) 1.18 0.000018 0.11 1.29
482. D(C 39,C 38,C 37,C 36) -5.36 0.000082 -0.71 -6.07
483. D(C 39,C 38,C 37,C 11) 169.57 0.000093 -0.80 168.77
484. D(C 14,C 38,C 37,C 36) 175.84 0.000075 -0.72 175.12
485. D(C 14,C 38,C 37,C 11) -9.23 0.000087 -0.81 -10.04
486. D(C 39,C 38,C 14,C 15) -4.72 0.000055 -0.57 -5.29
487. D(C 39,C 38,C 14,C 13) 171.32 0.000032 -0.73 170.58
488. D(C 37,C 38,C 14,C 15) 174.09 0.000061 -0.56 173.53
489. D(C 37,C 38,C 14,C 13) -9.87 0.000038 -0.73 -10.60
490. D(C 40,C 39,C 38,C 14) -172.32 -0.000068 0.71 -171.60
491. D(C 17,C 39,C 38,C 37) -170.68 -0.000051 0.49 -170.19
492. D(C 17,C 39,C 38,C 14) 8.14 -0.000046 0.49 8.64
493. D(C 40,C 39,C 17,C 18) -8.06 0.000022 -0.25 -8.31
494. D(C 40,C 39,C 17,C 16) 175.05 0.000034 -0.29 174.77
495. D(C 38,C 39,C 17,C 18) 171.47 -0.000001 -0.03 171.44
496. D(C 40,C 39,C 38,C 37) 8.86 -0.000074 0.71 9.56
497. D(C 38,C 39,C 17,C 16) -5.41 0.000012 -0.07 -5.48
498. D(C 41,C 40,C 20,C 21) -5.84 -0.000036 0.31 -5.52
499. D(C 41,C 40,C 20,C 19) 170.47 -0.000023 0.20 170.67
500. D(C 39,C 40,C 20,C 21) 176.55 -0.000060 0.55 177.10
501. D(C 39,C 40,C 20,C 19) -7.15 -0.000047 0.44 -6.71
502. D(C 41,C 40,C 39,C 38) -6.21 0.000007 -0.12 -6.33
503. D(C 41,C 40,C 39,C 17) 173.32 -0.000015 0.10 173.42
504. D(C 20,C 40,C 39,C 38) 171.40 0.000031 -0.36 171.05
505. D(C 20,C 40,C 39,C 17) -9.06 0.000009 -0.14 -9.20
506. D(C 42,C 41,C 40,C 39) -178.54 0.000044 -0.34 -178.87
507. D(C 42,C 41,C 40,C 20) 3.84 0.000020 -0.10 3.74
508. D(C 36,C 41,C 40,C 39) 0.05 0.000049 -0.45 -0.40
509. D(C 36,C 41,C 40,C 20) -177.58 0.000025 -0.21 -177.79
510. D(C 42,C 41,C 36,C 37) -177.94 -0.000033 0.32 -177.61
511. D(C 42,C 41,C 36,C 34) 1.36 -0.000034 0.44 1.80
512. D(C 40,C 41,C 36,C 37) 3.47 -0.000038 0.44 3.91
513. D(C 40,C 41,C 36,C 34) -177.23 -0.000039 0.55 -176.68
514. D(C 30,C 42,C 41,C 36) 2.58 0.000005 -0.09 2.48
515. D(C 22,C 42,C 41,C 40) 1.49 0.000014 -0.21 1.28
516. D(C 22,C 42,C 41,C 36) -177.11 0.000008 -0.10 -177.20
517. D(C 41,C 42,C 30,C 31) -2.19 0.000030 -0.27 -2.46
518. D(C 41,C 42,C 30,C 29) -178.25 0.000008 -0.09 -178.35
519. D(C 22,C 42,C 30,C 31) 177.50 0.000027 -0.27 177.23
520. D(C 22,C 42,C 30,C 29) 1.44 0.000005 -0.09 1.34
521. D(C 41,C 42,C 22,C 23) 176.25 -0.000019 0.22 176.47
522. D(C 41,C 42,C 22,C 21) -4.84 -0.000031 0.31 -4.53
523. D(C 30,C 42,C 22,C 23) -3.44 -0.000016 0.22 -3.22
524. D(C 30,C 42,C 41,C 40) -178.82 0.000011 -0.21 -179.03
525. D(C 30,C 42,C 22,C 21) 175.47 -0.000028 0.31 175.78
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 63 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.966616 -2.610789 4.479216
C 5.834518 -2.106591 3.253900
C 6.956481 -1.367280 2.587006
C 6.947057 -1.496570 1.068979
C 8.017422 -0.594453 0.458386
C 9.321497 -0.540363 1.220035
C 10.401889 0.123429 0.648079
C 10.267941 0.771919 -0.701180
C 11.255252 1.919137 -0.847002
C 12.673216 1.413249 -0.635129
C 12.809147 0.736213 0.701377
C 14.032685 0.655928 1.319497
C 15.258922 1.221519 0.651135
C 16.566099 0.643180 1.182979
C 16.581624 0.533696 2.675865
C 17.740038 0.693489 3.397232
C 17.746771 0.526313 4.783201
C 16.616709 0.108637 5.442514
C 16.576867 -0.036458 6.935746
C 15.713158 -1.226553 7.337528
C 14.360258 -1.157948 6.691136
C 13.244946 -1.616282 7.316889
C 11.985838 -1.670706 6.659964
C 10.840505 -2.104114 7.310611
C 9.619538 -2.209530 6.640686
C 8.439833 -2.646661 7.287755
C 7.268554 -2.765928 6.602161
C 7.205746 -2.474184 5.222978
C 8.345974 -2.049403 4.565061
C 9.560028 -1.893867 5.253171
C 10.711604 -1.411892 4.585633
C 10.625175 -0.969167 3.218895
C 9.439231 -1.098209 2.496695
C 8.304982 -1.896271 3.073592
C 11.755068 -0.373266 2.610473
C 11.647616 0.170433 1.308315
C 12.996298 -0.330992 3.293519
C 14.143707 0.132263 2.633700
C 15.391608 0.171815 3.335039
C 15.434301 -0.130475 4.711708
C 14.278376 -0.670795 5.353366
C 13.076114 -0.772213 4.647736
C 11.915383 -1.286843 5.287537
H 5.143352 -3.109424 4.971216
H 4.896278 -2.160897 2.720214
H 6.869688 -0.300516 2.846715
H 5.970115 -1.220316 0.665059
H 7.134363 -2.539047 0.799658
H 7.620613 0.425985 0.407412
H 8.212434 -0.918463 -0.566992
H 9.256003 1.152771 -0.842220
H 10.453410 0.026736 -1.483062
H 11.161493 2.373152 -1.835851
H 11.030617 2.683958 -0.099574
H 12.931648 0.706018 -1.431582
H 13.364495 2.254784 -0.699949
H 15.260524 2.309273 0.790064
H 15.212988 1.027962 -0.422327
H 16.710457 -0.361314 0.768068
H 17.402991 1.257636 0.842986
H 18.654603 0.967255 2.890083
H 18.655576 0.713503 5.337701
H 16.147272 0.878148 7.360682
H 17.587170 -0.145618 7.334915
H 16.202713 -2.148096 7.000909
H 15.613288 -1.281441 8.423246
H 13.301278 -1.975964 8.335395
H 10.892613 -2.370972 8.357136
H 8.489864 -2.888584 8.339905
H 6.369785 -3.096135 7.103971
H 8.408465 -2.923322 2.673635
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.275269 -4.933675 8.464492
1 C 6.0000 0 12.011 11.025641 -3.980880 6.148979
2 C 6.0000 0 12.011 13.145844 -2.583784 4.888732
3 C 6.0000 0 12.011 13.128036 -2.828107 2.020078
4 C 6.0000 0 12.011 15.150731 -1.123354 0.866224
5 C 6.0000 0 12.011 17.615076 -1.021137 2.305531
6 C 6.0000 0 12.011 19.656721 0.233247 1.224693
7 C 6.0000 0 12.011 19.403597 1.458716 -1.325038
8 C 6.0000 0 12.011 21.269343 3.626643 -1.600602
9 C 6.0000 0 12.011 23.948908 2.670654 -1.200219
10 C 6.0000 0 12.011 24.205780 1.391241 1.325410
11 C 6.0000 0 12.011 26.517932 1.239525 2.493488
12 C 6.0000 0 12.011 28.835183 2.308337 1.230467
13 C 6.0000 0 12.011 31.305390 1.215433 2.235506
14 C 6.0000 0 12.011 31.334728 1.008539 5.056651
15 C 6.0000 0 12.011 33.523813 1.310504 6.419839
16 C 6.0000 0 12.011 33.536537 0.994587 9.038940
17 C 6.0000 0 12.011 31.401030 0.205294 10.284861
18 C 6.0000 0 12.011 31.325738 -0.068895 13.106660
19 C 6.0000 0 12.011 29.693565 -2.317849 13.865919
20 C 6.0000 0 12.011 27.136955 -2.188204 12.644414
21 C 6.0000 0 12.011 25.029321 -3.054331 13.826916
22 C 6.0000 0 12.011 22.649952 -3.157177 12.585507
23 C 6.0000 0 12.011 20.485586 -3.976200 13.815053
24 C 6.0000 0 12.011 18.178293 -4.175406 12.549078
25 C 6.0000 0 12.011 15.948973 -5.001464 13.771861
26 C 6.0000 0 12.011 13.735576 -5.226847 12.476276
27 C 6.0000 0 12.011 13.616887 -4.675531 9.869997
28 C 6.0000 0 12.011 15.771605 -3.872811 8.626714
29 C 6.0000 0 12.011 18.065835 -3.578891 9.927054
30 C 6.0000 0 12.011 20.241999 -2.668089 8.665590
31 C 6.0000 0 12.011 20.078671 -1.831460 6.082831
32 C 6.0000 0 12.011 17.837562 -2.075315 4.718070
33 C 6.0000 0 12.011 15.694142 -3.583434 5.808248
34 C 6.0000 0 12.011 22.213859 -0.705370 4.933080
35 C 6.0000 0 12.011 22.010805 0.322071 2.472357
36 C 6.0000 0 12.011 24.559443 -0.625485 6.223850
37 C 6.0000 0 12.011 26.727733 0.249940 4.976972
38 C 6.0000 0 12.011 29.085924 0.324683 6.302310
39 C 6.0000 0 12.011 29.166602 -0.246563 8.903838
40 C 6.0000 0 12.011 26.982220 -1.267619 10.116396
41 C 6.0000 0 12.011 24.710275 -1.459270 8.782948
42 C 6.0000 0 12.011 22.516810 -2.431781 9.991997
43 H 1.0000 0 1.008 9.719526 -5.875959 9.394238
44 H 1.0000 0 1.008 9.252625 -4.083504 5.140460
45 H 1.0000 0 1.008 12.981829 -0.567892 5.379512
46 H 1.0000 0 1.008 11.281882 -2.306062 1.256779
47 H 1.0000 0 1.008 13.481993 -4.798104 1.511135
48 H 1.0000 0 1.008 14.400871 0.804994 0.769897
49 H 1.0000 0 1.008 15.519251 -1.735644 -1.071459
50 H 1.0000 0 1.008 17.491310 2.178422 -1.591566
51 H 1.0000 0 1.008 19.754083 0.050523 -2.802580
52 H 1.0000 0 1.008 21.092165 4.484607 -3.469256
53 H 1.0000 0 1.008 20.844845 5.071945 -0.188168
54 H 1.0000 0 1.008 24.437274 1.334182 -2.705298
55 H 1.0000 0 1.008 25.255235 4.260925 -1.322711
56 H 1.0000 0 1.008 28.838211 4.363894 1.493005
57 H 1.0000 0 1.008 28.748380 1.942567 -0.798082
58 H 1.0000 0 1.008 31.578187 -0.682784 1.451439
59 H 1.0000 0 1.008 32.886887 2.376587 1.593013
60 H 1.0000 0 1.008 35.252091 1.827847 5.461465
61 H 1.0000 0 1.008 35.253929 1.348326 10.086793
62 H 1.0000 0 1.008 30.513923 1.659460 13.909673
63 H 1.0000 0 1.008 33.234934 -0.275177 13.860981
64 H 1.0000 0 1.008 30.618691 -4.059313 13.229800
65 H 1.0000 0 1.008 29.504839 -2.421573 15.917628
66 H 1.0000 0 1.008 25.135772 -3.734030 15.751613
67 H 1.0000 0 1.008 20.584056 -4.480487 15.792698
68 H 1.0000 0 1.008 16.043518 -5.458632 15.760137
69 H 1.0000 0 1.008 12.037149 -5.850847 13.424560
70 H 1.0000 0 1.008 15.889696 -5.524278 5.052438
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:03.641
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.02204215501272
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5164191 -0.108516E+03 0.644E-02 1.50 0.0 T
2 -108.5164197 -0.589527E-06 0.380E-02 1.50 1.0 T
3 -108.5164184 0.133646E-05 0.459E-03 1.50 2.6 T
4 -108.5164201 -0.165094E-05 0.106E-03 1.50 11.2 T
5 -108.5164201 -0.178179E-07 0.575E-04 1.50 20.6 T
6 -108.5164201 -0.973345E-08 0.245E-04 1.50 48.5 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6500404 -17.6885
... ... ... ...
94 2.0000 -0.3841547 -10.4534
95 2.0000 -0.3826893 -10.4135
96 2.0000 -0.3816518 -10.3853
97 2.0000 -0.3741240 -10.1804
98 2.0000 -0.3672042 -9.9921
99 2.0000 -0.3630110 -9.8780
100 2.0000 -0.3345330 -9.1031 (HOMO)
101 -0.2793045 -7.6003 (LUMO)
102 -0.2451587 -6.6711
103 -0.2394950 -6.5170
104 -0.2281810 -6.2091
105 -0.2187927 -5.9537
... ... ...
200 0.7622869 20.7429
-------------------------------------------------------------
HL-Gap 0.0552285 Eh 1.5028 eV
Fermi-level -0.3069188 Eh -8.3517 eV
SCC (total) 0 d, 0 h, 0 min, 0.139 sec
SCC setup ... 0 min, 0.001 sec ( 0.449%)
Dispersion ... 0 min, 0.002 sec ( 1.134%)
classical contributions ... 0 min, 0.000 sec ( 0.264%)
integral evaluation ... 0 min, 0.021 sec ( 14.816%)
iterations ... 0 min, 0.042 sec ( 29.848%)
molecular gradient ... 0 min, 0.074 sec ( 52.907%)
printout ... 0 min, 0.001 sec ( 0.566%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.584186224586 Eh ::
:: gradient norm 0.002585654026 Eh/a0 ::
:: HOMO-LUMO gap 1.502845044484 eV ::
::.................................................::
:: SCC energy -108.516420079791 Eh ::
:: -> isotropic ES 0.005537177660 Eh ::
:: -> anisotropic ES 0.011891797810 Eh ::
:: -> anisotropic XC 0.046735162498 Eh ::
:: -> dispersion -0.113126201180 Eh ::
:: repulsion energy 1.932495780874 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.584186224586 Eh |
| GRADIENT NORM 0.002585654026 Eh/α |
| HOMO-LUMO GAP 1.502845044484 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:03.809
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.168 sec
* cpu-time: 0 d, 0 h, 0 min, 0.167 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.140 sec
* cpu-time: 0 d, 0 h, 0 min, 0.139 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.584186224590
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.584186225 Eh
Current gradient norm .... 0.002585654 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 .... 0.901659152
Lowest eigenvalues of augmented Hessian:
-0.000637671 0.002700975 0.006666291 0.014130367 0.015411259
Length of the computed step .... 0.479612968
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000638
iter: 1 x= -0.001466 g= 169.076796 f(x)= 0.140029
iter: 2 x= -0.002060 g= 76.105181 f(x)= 0.045251
iter: 3 x= -0.002255 g= 47.802453 f(x)= 0.009281
iter: 4 x= -0.002269 g= 41.664055 f(x)= 0.000614
iter: 5 x= -0.002269 g= 41.242046 f(x)= 0.000003
iter: 6 x= -0.002269 g= 41.239897 f(x)= 0.000000
iter: 7 x= -0.002269 g= 41.239897 f(x)= 0.000000
The output lambda is .... -0.002269 (7 iterations)
The final length of the internal step .... 0.300000000
Converting the step to cartesian space:
Initial RMS(Int)= 0.0130930734
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0334224584 RMS(Int)= 0.2743849729
Iter 1: RMS(Cart)= 0.0007830441 RMS(Int)= 0.0003727298
Iter 2: RMS(Cart)= 0.0000420373 RMS(Int)= 0.0000239403
Iter 3: RMS(Cart)= 0.0000026937 RMS(Int)= 0.0000014879
Iter 4: RMS(Cart)= 0.0000001563 RMS(Int)= 0.0000000999
Iter 5: RMS(Cart)= 0.0000000104 RMS(Int)= 0.0000000064
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004863404 0.0000050000 NO
RMS gradient 0.0000754136 0.0001000000 YES
MAX gradient 0.0004460231 0.0003000000 NO
RMS step 0.0130930734 0.0020000000 NO
MAX step 0.0831861224 0.0040000000 NO
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.67
Max(Dihed) 4.77 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) 1.3316 -0.000005 0.0000 1.3316
2. B(C 2,C 1) 1.5000 -0.000068 0.0002 1.5002
3. B(C 3,C 2) 1.5236 0.000042 -0.0001 1.5234
4. B(C 4,C 3) 1.5272 0.000074 -0.0000 1.5272
5. B(C 5,C 4) 1.5112 -0.000051 -0.0001 1.5111
6. B(C 6,C 5) 1.3910 0.000254 0.0000 1.3911
7. B(C 7,C 6) 1.5030 -0.000056 0.0000 1.5030
8. B(C 8,C 7) 1.5206 -0.000033 0.0001 1.5207
9. B(C 9,C 8) 1.5203 0.000067 0.0000 1.5204
10. B(C 10,C 9) 1.5044 0.000023 0.0001 1.5044
11. B(C 11,C 10) 1.3732 0.000117 -0.0006 1.3725
12. B(C 12,C 11) 1.5067 -0.000082 0.0004 1.5072
13. B(C 13,C 12) 1.5251 -0.000144 -0.0003 1.5248
14. B(C 14,C 13) 1.4970 -0.000039 -0.0003 1.4967
15. B(C 15,C 14) 1.3740 0.000068 -0.0007 1.3733
16. B(C 16,C 15) 1.3960 -0.000011 0.0008 1.3968
17. B(C 17,C 16) 1.3734 0.000150 -0.0003 1.3731
18. B(C 18,C 17) 1.5008 0.000007 -0.0000 1.5008
19. B(C 19,C 18) 1.5244 0.000035 0.0003 1.5246
20. B(C 20,C 19) 1.5010 0.000024 0.0002 1.5012
21. B(C 21,C 20) 1.3585 0.000013 0.0001 1.3586
22. B(C 22,C 21) 1.4212 0.000045 0.0001 1.4213
23. B(C 23,C 22) 1.3867 0.000032 -0.0000 1.3867
24. B(C 24,C 23) 1.3967 0.000028 0.0000 1.3967
25. B(C 25,C 24) 1.4147 0.000006 0.0000 1.4148
26. B(C 26,C 25) 1.3624 0.000017 0.0000 1.3624
27. B(C 27,C 26) 1.4111 0.000010 -0.0001 1.4110
28. B(C 27,C 0) 1.4516 -0.000023 0.0002 1.4518
29. B(C 28,C 27) 1.3833 0.000046 0.0000 1.3833
30. B(C 29,C 28) 1.4041 -0.000066 0.0001 1.4042
31. B(C 29,C 24) 1.4242 -0.000005 -0.0000 1.4242
32. B(C 30,C 29) 1.4156 0.000017 0.0000 1.4157
33. B(C 31,C 30) 1.4393 -0.000114 0.0001 1.4393
34. B(C 32,C 31) 1.3945 -0.000039 0.0000 1.3946
35. B(C 32,C 5) 1.3982 -0.000234 -0.0001 1.3981
36. B(C 33,C 32) 1.5021 0.000021 -0.0000 1.5020
37. B(C 33,C 28) 1.4999 -0.000007 -0.0000 1.4999
38. B(C 33,C 2) 1.5281 0.000031 -0.0001 1.5280
39. B(C 34,C 31) 1.4149 0.000120 -0.0001 1.4148
40. B(C 35,C 34) 1.4152 0.000023 -0.0001 1.4151
41. B(C 35,C 10) 1.4275 -0.000008 0.0004 1.4279
42. B(C 35,C 6) 1.4107 -0.000346 -0.0001 1.4106
43. B(C 36,C 34) 1.4174 -0.000129 -0.0000 1.4174
44. B(C 37,C 36) 1.4023 -0.000059 -0.0003 1.4021
45. B(C 37,C 11) 1.4190 -0.000146 0.0007 1.4198
46. B(C 38,C 37) 1.4320 0.000015 -0.0004 1.4316
47. B(C 38,C 14) 1.4077 -0.000114 0.0006 1.4083
48. B(C 39,C 38) 1.4101 -0.000058 -0.0007 1.4095
49. B(C 39,C 17) 1.4104 -0.000062 0.0003 1.4107
50. B(C 40,C 39) 1.4282 0.000068 -0.0002 1.4280
51. B(C 40,C 20) 1.4261 0.000011 -0.0001 1.4260
52. B(C 41,C 40) 1.3977 0.000019 0.0002 1.3979
53. B(C 41,C 36) 1.4265 0.000005 -0.0001 1.4264
54. B(C 42,C 41) 1.4218 0.000020 -0.0002 1.4216
55. B(C 42,C 30) 1.3991 0.000025 0.0001 1.3991
56. B(C 42,C 22) 1.4268 -0.000036 0.0001 1.4269
57. B(H 43,C 0) 1.0810 0.000002 -0.0000 1.0809
58. B(H 44,C 1) 1.0808 0.000007 -0.0000 1.0807
59. B(H 45,C 2) 1.1013 0.000011 -0.0000 1.1013
60. B(H 46,C 3) 1.0926 0.000013 -0.0001 1.0926
61. B(H 47,C 3) 1.0929 -0.000010 0.0001 1.0929
62. B(H 48,C 4) 1.0961 -0.000025 0.0001 1.0961
63. B(H 49,C 4) 1.0929 0.000021 -0.0001 1.0928
64. B(H 50,C 7) 1.0904 0.000019 0.0002 1.0906
65. B(H 51,C 7) 1.0959 -0.000001 0.0000 1.0960
66. B(H 52,C 8) 1.0921 0.000004 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 0.000016 -0.0000 1.0927
68. B(H 54,C 9) 1.0960 0.000010 -0.0000 1.0960
69. B(H 55,C 9) 1.0910 -0.000022 -0.0002 1.0908
70. B(H 56,C 12) 1.0966 0.000025 -0.0000 1.0966
71. B(H 57,C 12) 1.0917 0.000049 -0.0004 1.0913
72. B(H 58,C 13) 1.0964 0.000031 -0.0000 1.0963
73. B(H 59,C 13) 1.0925 0.000031 -0.0002 1.0922
74. B(H 60,C 15) 1.0810 0.000005 -0.0000 1.0810
75. B(H 61,C 16) 1.0809 -0.000000 0.0000 1.0810
76. B(H 62,C 18) 1.0962 -0.000013 0.0000 1.0962
77. B(H 63,C 18) 1.0918 0.000001 -0.0000 1.0917
78. B(H 64,C 19) 1.0965 0.000003 0.0000 1.0965
79. B(H 65,C 19) 1.0917 -0.000008 0.0000 1.0917
80. B(H 66,C 21) 1.0816 0.000001 0.0000 1.0816
81. B(H 67,C 23) 1.0813 -0.000005 0.0000 1.0813
82. B(H 68,C 25) 1.0808 0.000002 -0.0000 1.0807
83. B(H 69,C 26) 1.0810 -0.000002 0.0000 1.0811
84. B(H 70,C 33) 1.1070 -0.000033 -0.0000 1.1070
85. A(C 1,C 0,C 27) 121.37 -0.000020 -0.02 121.34
86. A(C 27,C 0,H 43) 117.41 0.000024 0.01 117.42
87. A(C 1,C 0,H 43) 121.19 -0.000005 0.02 121.21
88. A(C 0,C 1,C 2) 121.43 0.000043 -0.05 121.39
89. A(C 0,C 1,H 44) 121.43 -0.000007 0.02 121.46
90. A(C 2,C 1,H 44) 117.04 -0.000037 0.03 117.06
91. A(C 33,C 2,H 45) 109.25 0.000051 -0.09 109.17
92. A(C 3,C 2,C 33) 107.06 -0.000024 0.07 107.13
93. A(C 1,C 2,H 45) 108.28 0.000016 0.01 108.29
94. A(C 1,C 2,C 33) 110.36 -0.000029 -0.05 110.31
95. A(C 1,C 2,C 3) 113.36 0.000068 -0.01 113.35
96. A(C 3,C 2,H 45) 108.46 -0.000082 0.05 108.51
97. A(C 2,C 3,C 4) 110.11 0.000021 0.00 110.12
98. A(C 4,C 3,H 46) 109.24 -0.000003 0.03 109.27
99. A(C 2,C 3,H 47) 108.99 -0.000006 -0.03 108.96
100. A(C 4,C 3,H 47) 110.17 0.000001 -0.02 110.15
101. A(C 2,C 3,H 46) 110.63 -0.000023 0.01 110.64
102. A(H 46,C 3,H 47) 107.66 0.000010 0.01 107.66
103. A(C 3,C 4,H 48) 108.35 0.000004 -0.01 108.34
104. A(C 3,C 4,H 49) 108.97 0.000086 0.06 109.03
105. A(C 5,C 4,H 48) 107.61 0.000109 0.02 107.63
106. A(C 3,C 4,C 5) 115.12 -0.000152 -0.03 115.08
107. A(H 48,C 4,H 49) 107.28 0.000021 -0.03 107.24
108. A(C 5,C 4,H 49) 109.24 -0.000057 -0.00 109.24
109. A(C 4,C 5,C 6) 118.69 -0.000151 -0.00 118.69
110. A(C 4,C 5,C 32) 121.24 0.000212 -0.01 121.23
111. A(C 6,C 5,C 32) 120.03 -0.000062 0.03 120.06
112. A(C 7,C 6,C 35) 118.98 0.000138 0.10 119.08
113. A(C 5,C 6,C 35) 120.62 0.000059 -0.02 120.60
114. A(C 5,C 6,C 7) 120.38 -0.000197 -0.08 120.31
115. A(C 6,C 7,H 51) 109.39 0.000054 0.07 109.46
116. A(C 8,C 7,H 50) 109.07 0.000019 -0.02 109.05
117. A(C 6,C 7,H 50) 110.46 -0.000004 -0.10 110.36
118. A(C 6,C 7,C 8) 110.72 -0.000106 0.08 110.80
119. A(H 50,C 7,H 51) 107.59 0.000018 -0.05 107.54
120. A(C 8,C 7,H 51) 109.55 0.000023 0.02 109.57
121. A(C 7,C 8,C 9) 109.95 0.000073 0.02 109.97
122. A(C 9,C 8,H 52) 110.16 0.000024 -0.01 110.15
123. A(C 7,C 8,H 52) 110.17 -0.000055 -0.02 110.14
124. A(C 9,C 8,H 53) 109.23 -0.000066 -0.01 109.22
125. A(H 52,C 8,H 53) 108.10 0.000030 0.01 108.11
126. A(C 7,C 8,H 53) 109.21 -0.000008 0.01 109.22
127. A(C 8,C 9,H 55) 109.03 0.000008 0.02 109.05
128. A(C 10,C 9,H 55) 110.04 0.000067 0.06 110.10
129. A(C 8,C 9,C 10) 110.97 -0.000093 -0.08 110.88
130. A(C 10,C 9,H 54) 109.50 0.000013 -0.03 109.47
131. A(C 8,C 9,H 54) 109.47 0.000002 -0.03 109.44
132. A(H 54,C 9,H 55) 107.77 0.000006 0.08 107.84
133. A(C 11,C 10,C 35) 120.70 -0.000071 -0.01 120.68
134. A(C 9,C 10,C 35) 118.86 0.000029 -0.14 118.71
135. A(C 9,C 10,C 11) 120.45 0.000042 0.15 120.60
136. A(C 10,C 11,C 37) 120.54 0.000020 -0.01 120.53
137. A(C 12,C 11,C 37) 119.06 0.000109 -0.44 118.62
138. A(C 10,C 11,C 12) 120.23 -0.000131 0.44 120.67
139. A(H 56,C 12,H 57) 107.49 -0.000049 0.21 107.70
140. A(C 13,C 12,H 57) 108.16 -0.000032 0.08 108.25
141. A(C 11,C 12,C 13) 113.61 0.000029 -0.67 112.94
142. A(C 11,C 12,H 57) 109.59 -0.000051 0.40 110.00
143. A(C 13,C 12,H 56) 109.31 0.000047 -0.01 109.30
144. A(C 11,C 12,H 56) 108.50 0.000052 0.04 108.54
145. A(C 12,C 13,C 14) 112.61 0.000000 -0.63 111.97
146. A(H 58,C 13,H 59) 107.26 -0.000082 0.22 107.48
147. A(C 12,C 13,H 59) 109.56 -0.000107 0.27 109.82
148. A(C 14,C 13,H 59) 110.09 0.000055 0.36 110.45
149. A(C 14,C 13,H 58) 108.00 -0.000013 0.03 108.03
150. A(C 12,C 13,H 58) 109.17 0.000146 -0.20 108.96
151. A(C 13,C 14,C 15) 121.59 -0.000098 0.60 122.19
152. A(C 15,C 14,C 38) 119.79 0.000002 0.00 119.79
153. A(C 13,C 14,C 38) 118.49 0.000094 -0.61 117.88
154. A(C 14,C 15,C 16) 120.76 0.000000 -0.08 120.68
155. A(C 16,C 15,H 60) 119.47 0.000026 0.00 119.48
156. A(C 14,C 15,H 60) 119.76 -0.000027 0.07 119.84
157. A(C 15,C 16,H 61) 119.51 0.000047 -0.04 119.47
158. A(C 17,C 16,H 61) 119.88 -0.000007 -0.01 119.87
159. A(C 15,C 16,C 17) 120.60 -0.000040 0.04 120.64
160. A(C 18,C 17,C 39) 118.48 0.000054 -0.15 118.33
161. A(C 16,C 17,C 39) 119.51 -0.000028 0.00 119.52
162. A(C 16,C 17,C 18) 121.93 -0.000026 0.14 122.08
163. A(C 19,C 18,H 62) 109.10 0.000002 -0.04 109.06
164. A(C 19,C 18,H 63) 110.48 0.000015 0.00 110.48
165. A(H 62,C 18,H 63) 107.72 0.000001 0.00 107.72
166. A(C 17,C 18,H 63) 110.42 -0.000015 0.05 110.47
167. A(C 17,C 18,H 62) 108.39 0.000034 -0.03 108.36
168. A(C 17,C 18,C 19) 110.66 -0.000036 0.01 110.67
169. A(C 20,C 19,H 65) 110.37 -0.000026 -0.00 110.37
170. A(C 20,C 19,H 64) 107.98 0.000018 -0.02 107.96
171. A(C 18,C 19,C 20) 111.19 0.000014 0.07 111.26
172. A(C 18,C 19,H 64) 108.80 -0.000047 0.01 108.81
173. A(H 64,C 19,H 65) 107.69 0.000015 -0.02 107.68
174. A(C 18,C 19,H 65) 110.68 0.000025 -0.05 110.64
175. A(C 19,C 20,C 21) 121.75 0.000024 0.01 121.76
176. A(C 21,C 20,C 40) 120.01 0.000008 -0.02 120.00
177. A(C 19,C 20,C 40) 118.12 -0.000031 -0.00 118.12
178. A(C 20,C 21,C 22) 121.83 -0.000003 0.02 121.84
179. A(C 22,C 21,H 66) 117.95 -0.000022 -0.00 117.95
180. A(C 20,C 21,H 66) 120.21 0.000026 -0.01 120.20
181. A(C 21,C 22,C 23) 121.79 -0.000000 0.02 121.81
182. A(C 23,C 22,C 42) 119.64 0.000020 -0.03 119.62
183. A(C 21,C 22,C 42) 118.56 -0.000019 0.01 118.57
184. A(C 22,C 23,C 24) 121.37 -0.000017 0.02 121.39
185. A(C 24,C 23,H 67) 119.19 0.000032 -0.02 119.17
186. A(C 22,C 23,H 67) 119.44 -0.000015 0.01 119.44
187. A(C 23,C 24,C 29) 119.15 0.000000 0.01 119.16
188. A(C 23,C 24,C 25) 122.20 0.000016 0.00 122.21
189. A(C 25,C 24,C 29) 118.64 -0.000016 -0.01 118.62
190. A(C 24,C 25,C 26) 120.92 0.000009 -0.01 120.91
191. A(C 26,C 25,H 68) 120.67 0.000044 -0.01 120.66
192. A(C 24,C 25,H 68) 118.41 -0.000052 0.02 118.44
193. A(C 25,C 26,C 27) 120.80 -0.000011 0.02 120.82
194. A(C 27,C 26,H 69) 118.68 -0.000016 -0.00 118.67
195. A(C 25,C 26,H 69) 120.52 0.000027 -0.02 120.51
196. A(C 26,C 27,C 28) 119.45 -0.000010 0.00 119.45
197. A(C 0,C 27,C 28) 119.26 0.000027 -0.02 119.25
198. A(C 0,C 27,C 26) 121.29 -0.000018 0.01 121.30
199. A(C 29,C 28,C 33) 119.98 0.000066 0.04 120.01
200. A(C 27,C 28,C 33) 118.80 -0.000063 -0.00 118.80
201. A(C 27,C 28,C 29) 120.91 -0.000001 -0.02 120.88
202. A(C 28,C 29,C 30) 120.66 -0.000032 -0.02 120.64
203. A(C 24,C 29,C 30) 120.06 0.000002 -0.01 120.05
204. A(C 24,C 29,C 28) 119.28 0.000029 0.03 119.31
205. A(C 31,C 30,C 42) 120.04 0.000008 -0.00 120.04
206. A(C 29,C 30,C 42) 119.59 0.000001 0.00 119.59
207. A(C 29,C 30,C 31) 120.24 -0.000010 -0.01 120.24
208. A(C 32,C 31,C 34) 119.70 -0.000052 -0.03 119.66
209. A(C 30,C 31,C 34) 119.34 0.000004 0.02 119.35
210. A(C 30,C 31,C 32) 120.96 0.000048 0.02 120.98
211. A(C 31,C 32,C 33) 119.50 -0.000000 -0.01 119.49
212. A(C 5,C 32,C 33) 119.94 -0.000067 0.07 120.01
213. A(C 5,C 32,C 31) 120.50 0.000069 -0.03 120.48
214. A(C 28,C 33,C 32) 114.55 -0.000062 -0.01 114.54
215. A(C 2,C 33,C 32) 111.11 -0.000009 -0.02 111.09
216. A(C 2,C 33,C 28) 112.09 0.000033 -0.08 112.01
217. A(C 32,C 33,H 70) 106.47 0.000035 0.03 106.50
218. A(C 28,C 33,H 70) 105.19 0.000029 0.04 105.23
219. A(C 2,C 33,H 70) 106.78 -0.000020 0.06 106.83
220. A(C 35,C 34,C 36) 119.90 0.000015 -0.01 119.89
221. A(C 31,C 34,C 36) 120.31 0.000003 -0.04 120.27
222. A(C 31,C 34,C 35) 119.79 -0.000018 0.05 119.84
223. A(C 10,C 35,C 34) 118.80 -0.000003 0.04 118.83
224. A(C 6,C 35,C 34) 119.01 0.000008 -0.05 118.96
225. A(C 6,C 35,C 10) 122.19 -0.000005 0.02 122.21
226. A(C 37,C 36,C 41) 120.20 -0.000010 0.01 120.21
227. A(C 34,C 36,C 41) 119.82 -0.000006 0.02 119.84
228. A(C 34,C 36,C 37) 119.98 0.000016 -0.03 119.94
229. A(C 36,C 37,C 38) 119.45 0.000032 -0.05 119.40
230. A(C 11,C 37,C 38) 120.77 -0.000056 -0.00 120.77
231. A(C 11,C 37,C 36) 119.58 0.000024 0.04 119.63
232. A(C 37,C 38,C 39) 119.91 0.000005 0.02 119.93
233. A(C 14,C 38,C 39) 119.12 0.000029 0.04 119.16
234. A(C 14,C 38,C 37) 120.96 -0.000033 -0.06 120.90
235. A(C 38,C 39,C 40) 119.68 -0.000014 -0.02 119.66
236. A(C 17,C 39,C 40) 120.65 -0.000027 0.09 120.74
237. A(C 17,C 39,C 38) 119.66 0.000040 -0.07 119.59
238. A(C 39,C 40,C 41) 119.79 -0.000006 -0.03 119.76
239. A(C 20,C 40,C 41) 119.88 -0.000006 0.02 119.90
240. A(C 20,C 40,C 39) 120.28 0.000013 -0.00 120.28
241. A(C 40,C 41,C 42) 120.09 -0.000017 0.02 120.10
242. A(C 36,C 41,C 42) 119.57 0.000020 -0.01 119.56
243. A(C 36,C 41,C 40) 120.33 -0.000003 -0.01 120.31
244. A(C 30,C 42,C 41) 120.60 -0.000029 -0.01 120.59
245. A(C 22,C 42,C 41) 119.33 0.000035 -0.01 119.32
246. A(C 22,C 42,C 30) 120.07 -0.000007 0.02 120.09
247. D(C 2,C 1,C 0,C 27) -0.34 0.000030 -0.06 -0.40
248. D(H 44,C 1,C 0,C 27) -176.66 0.000046 -0.15 -176.81
249. D(H 44,C 1,C 0,H 43) 1.29 0.000020 -0.09 1.20
250. D(C 2,C 1,C 0,H 43) 177.60 0.000003 0.00 177.60
251. D(C 3,C 2,C 1,H 44) -33.50 -0.000058 0.41 -33.09
252. D(C 33,C 2,C 1,C 0) 29.96 -0.000038 0.27 30.22
253. D(C 33,C 2,C 1,H 44) -153.57 -0.000053 0.35 -153.22
254. D(H 45,C 2,C 1,H 44) 86.89 -0.000108 0.48 87.37
255. D(H 45,C 2,C 1,C 0) -89.58 -0.000093 0.39 -89.19
256. D(C 3,C 2,C 1,C 0) 150.03 -0.000044 0.32 150.35
257. D(H 46,C 3,C 2,C 33) 174.72 -0.000012 -0.01 174.71
258. D(C 4,C 3,C 2,C 33) -64.42 -0.000017 0.03 -64.39
259. D(C 4,C 3,C 2,C 1) 173.65 -0.000007 0.05 173.69
260. D(H 47,C 3,C 2,C 33) 56.54 -0.000007 -0.01 56.53
261. D(H 46,C 3,C 2,C 1) 52.79 -0.000002 -0.00 52.79
262. D(H 47,C 3,C 2,H 45) 174.32 -0.000003 -0.04 174.28
263. D(C 4,C 3,C 2,H 45) 53.36 -0.000014 0.00 53.36
264. D(H 47,C 3,C 2,C 1) -65.40 0.000004 0.00 -65.39
265. D(H 46,C 3,C 2,H 45) -67.50 -0.000008 -0.05 -67.54
266. D(H 48,C 4,C 3,C 2) -81.05 -0.000039 0.02 -81.02
267. D(C 5,C 4,C 3,C 2) 39.45 0.000003 0.01 39.46
268. D(H 48,C 4,C 3,H 47) 158.70 -0.000047 0.07 158.77
269. D(H 49,C 4,C 3,C 2) 162.54 -0.000113 0.03 162.57
270. D(H 49,C 4,C 3,H 46) -75.77 -0.000130 0.06 -75.71
271. D(H 49,C 4,C 3,H 47) 42.29 -0.000120 0.08 42.37
272. D(C 5,C 4,C 3,H 46) 161.14 -0.000015 0.04 161.18
273. D(C 5,C 4,C 3,H 47) -80.80 -0.000004 0.05 -80.74
274. D(H 48,C 4,C 3,H 46) 40.64 -0.000057 0.05 40.69
275. D(C 6,C 5,C 4,H 48) -66.94 0.000003 -0.11 -67.05
276. D(C 6,C 5,C 4,H 49) 49.21 0.000057 -0.14 49.07
277. D(C 6,C 5,C 4,C 3) 172.15 0.000017 -0.08 172.07
278. D(C 32,C 5,C 4,H 48) 110.66 -0.000031 -0.02 110.64
279. D(C 32,C 5,C 4,H 49) -133.19 0.000023 -0.05 -133.24
280. D(C 32,C 5,C 4,C 3) -10.24 -0.000017 0.00 -10.24
281. D(C 35,C 6,C 5,C 4) -178.42 -0.000076 0.26 -178.16
282. D(C 35,C 6,C 5,C 32) 3.95 -0.000049 0.17 4.12
283. D(C 7,C 6,C 5,C 4) 0.00 -0.000093 0.54 0.54
284. D(C 7,C 6,C 5,C 32) -177.63 -0.000066 0.45 -177.18
285. D(H 51,C 7,C 6,C 35) 93.21 -0.000022 1.15 94.36
286. D(H 50,C 7,C 6,C 5) 33.02 0.000049 0.79 33.81
287. D(C 8,C 7,C 6,C 35) -27.61 -0.000018 1.03 -26.59
288. D(C 8,C 7,C 6,C 5) 153.94 -0.000000 0.75 154.69
289. D(H 51,C 7,C 6,C 5) -85.23 -0.000004 0.87 -84.36
290. D(H 50,C 7,C 6,C 35) -148.53 0.000031 1.07 -147.47
291. D(H 53,C 8,C 7,H 51) 176.93 0.000012 -0.66 176.27
292. D(H 53,C 8,C 7,H 50) 59.41 -0.000033 -0.60 58.81
293. D(H 52,C 8,C 7,H 51) 58.35 0.000013 -0.66 57.69
294. D(H 52,C 8,C 7,C 6) 179.08 0.000028 -0.51 178.57
295. D(H 52,C 8,C 7,H 50) -59.18 -0.000033 -0.60 -59.78
296. D(C 9,C 8,C 7,H 51) -63.24 -0.000028 -0.65 -63.89
297. D(H 53,C 8,C 7,C 6) -62.33 0.000028 -0.51 -62.84
298. D(C 9,C 8,C 7,H 50) 179.24 -0.000074 -0.59 178.65
299. D(C 9,C 8,C 7,C 6) 57.49 -0.000013 -0.50 56.99
300. D(H 55,C 9,C 8,H 53) -57.75 0.000028 -0.47 -58.22
301. D(H 55,C 9,C 8,C 7) -177.57 0.000034 -0.49 -178.06
302. D(H 55,C 9,C 8,H 52) 60.84 0.000040 -0.47 60.37
303. D(H 54,C 9,C 8,H 52) -56.82 0.000027 -0.56 -57.38
304. D(H 54,C 9,C 8,H 53) -175.41 0.000015 -0.56 -175.97
305. D(C 10,C 9,C 8,H 53) 63.61 0.000058 -0.44 63.16
306. D(H 54,C 9,C 8,C 7) 64.77 0.000021 -0.57 64.20
307. D(C 10,C 9,C 8,H 52) -177.80 0.000070 -0.44 -178.25
308. D(C 10,C 9,C 8,C 7) -56.21 0.000064 -0.46 -56.67
309. D(C 11,C 10,C 9,C 8) -155.39 -0.000091 0.77 -154.62
310. D(C 11,C 10,C 9,H 54) 83.65 -0.000041 0.89 84.54
311. D(C 35,C 10,C 9,H 55) 145.88 -0.000106 0.89 146.77
312. D(C 35,C 10,C 9,C 8) 25.13 -0.000100 0.88 26.00
313. D(C 11,C 10,C 9,H 55) -34.63 -0.000097 0.78 -33.85
314. D(C 35,C 10,C 9,H 54) -95.84 -0.000051 0.99 -94.84
315. D(C 37,C 11,C 10,C 35) -6.52 -0.000026 0.09 -6.43
316. D(C 37,C 11,C 10,C 9) 174.00 -0.000036 0.20 174.20
317. D(C 12,C 11,C 10,C 35) 178.22 -0.000016 0.38 178.61
318. D(C 12,C 11,C 10,C 9) -1.25 -0.000026 0.49 -0.76
319. D(H 57,C 12,C 11,C 37) 146.36 -0.000223 2.55 148.91
320. D(H 57,C 12,C 11,C 10) -38.32 -0.000238 2.28 -36.04
321. D(H 56,C 12,C 11,C 37) -96.54 -0.000281 3.04 -93.51
322. D(H 56,C 12,C 11,C 10) 78.78 -0.000296 2.77 81.55
323. D(C 13,C 12,C 11,C 37) 25.25 -0.000164 2.60 27.85
324. D(C 13,C 12,C 11,C 10) -159.43 -0.000179 2.33 -157.10
325. D(H 59,C 13,C 12,H 56) -44.86 0.000370 -4.46 -49.33
326. D(H 58,C 13,C 12,H 57) -45.30 0.000395 -4.48 -49.77
327. D(H 58,C 13,C 12,H 56) -162.04 0.000446 -4.77 -166.81
328. D(H 58,C 13,C 12,C 11) 76.61 0.000325 -4.34 72.27
329. D(H 59,C 13,C 12,C 11) -166.21 0.000249 -4.04 -170.25
330. D(C 14,C 13,C 12,H 57) -165.24 0.000312 -3.96 -169.19
331. D(C 14,C 13,C 12,H 56) 78.01 0.000363 -4.24 73.77
332. D(H 59,C 13,C 12,H 57) 71.88 0.000318 -4.17 67.71
333. D(C 14,C 13,C 12,C 11) -43.33 0.000242 -3.82 -47.15
334. D(C 38,C 14,C 13,H 58) -83.51 -0.000297 3.43 -80.08
335. D(C 38,C 14,C 13,H 59) 159.68 -0.000221 2.96 162.63
336. D(C 15,C 14,C 13,H 58) 92.29 -0.000341 3.43 95.72
337. D(C 15,C 14,C 13,H 59) -24.52 -0.000265 2.95 -21.57
338. D(C 38,C 14,C 13,C 12) 37.10 -0.000124 2.79 39.89
339. D(C 15,C 14,C 13,C 12) -147.10 -0.000167 2.79 -144.31
340. D(H 60,C 15,C 14,C 38) 179.74 -0.000001 0.09 179.83
341. D(H 60,C 15,C 14,C 13) 3.99 0.000039 0.12 4.11
342. D(C 16,C 15,C 14,C 38) -1.25 -0.000016 0.22 -1.02
343. D(C 16,C 15,C 14,C 13) -177.00 0.000025 0.26 -176.74
344. D(H 61,C 16,C 15,C 14) -176.42 -0.000005 0.06 -176.37
345. D(C 17,C 16,C 15,H 60) -176.46 -0.000023 0.31 -176.15
346. D(C 17,C 16,C 15,C 14) 4.52 -0.000008 0.18 4.70
347. D(H 61,C 16,C 15,H 60) 2.59 -0.000020 0.19 2.78
348. D(C 39,C 17,C 16,H 61) 179.86 0.000005 -0.13 179.73
349. D(C 39,C 17,C 16,C 15) -1.09 0.000009 -0.25 -1.34
350. D(C 18,C 17,C 16,H 61) 3.05 0.000005 -0.11 2.94
351. D(C 18,C 17,C 16,C 15) -177.90 0.000009 -0.24 -178.14
352. D(H 63,C 18,C 17,C 39) 161.66 -0.000031 0.30 161.96
353. D(H 62,C 18,C 17,C 39) -80.57 -0.000019 0.32 -80.25
354. D(H 62,C 18,C 17,C 16) 96.27 -0.000021 0.31 96.58
355. D(H 63,C 18,C 17,C 16) -21.50 -0.000034 0.29 -21.21
356. D(C 19,C 18,C 17,C 39) 39.02 -0.000016 0.26 39.28
357. D(C 19,C 18,C 17,C 16) -144.14 -0.000019 0.25 -143.89
358. D(H 65,C 19,C 18,H 63) 62.29 0.000027 -0.06 62.23
359. D(H 65,C 19,C 18,C 17) -175.11 -0.000006 0.01 -175.10
360. D(H 64,C 19,C 18,H 63) -55.86 0.000023 -0.02 -55.88
361. D(H 64,C 19,C 18,H 62) -174.09 0.000011 -0.00 -174.10
362. D(H 64,C 19,C 18,C 17) 66.74 -0.000011 0.05 66.80
363. D(C 20,C 19,C 18,H 63) -174.65 0.000022 -0.05 -174.70
364. D(H 65,C 19,C 18,H 62) -55.95 0.000015 -0.04 -55.99
365. D(C 20,C 19,C 18,H 62) 67.11 0.000010 -0.03 67.08
366. D(C 20,C 19,C 18,C 17) -52.05 -0.000011 0.03 -52.03
367. D(C 40,C 20,C 19,H 65) 160.80 0.000066 -0.42 160.38
368. D(C 40,C 20,C 19,H 64) -81.73 0.000080 -0.45 -82.17
369. D(C 40,C 20,C 19,C 18) 37.56 0.000042 -0.40 37.16
370. D(C 21,C 20,C 19,H 65) -23.08 0.000078 -0.56 -23.63
371. D(C 21,C 20,C 19,H 64) 94.40 0.000092 -0.59 93.81
372. D(C 21,C 20,C 19,C 18) -146.32 0.000054 -0.54 -146.86
373. D(C 22,C 21,C 20,C 19) -173.86 -0.000007 -0.05 -173.91
374. D(H 66,C 21,C 20,C 40) -179.30 0.000010 -0.16 -179.46
375. D(H 66,C 21,C 20,C 19) 4.65 -0.000001 -0.02 4.63
376. D(C 22,C 21,C 20,C 40) 2.19 0.000004 -0.19 2.00
377. D(C 42,C 22,C 21,H 66) -175.72 0.000007 -0.12 -175.83
378. D(C 42,C 22,C 21,C 20) 2.83 0.000014 -0.09 2.73
379. D(C 23,C 22,C 21,H 66) 3.26 0.000006 -0.05 3.21
380. D(C 23,C 22,C 21,C 20) -178.20 0.000012 -0.02 -178.22
381. D(H 67,C 23,C 22,C 42) -178.50 0.000012 -0.08 -178.58
382. D(H 67,C 23,C 22,C 21) 2.54 0.000014 -0.15 2.39
383. D(C 24,C 23,C 22,C 42) 1.79 -0.000005 -0.10 1.70
384. D(C 24,C 23,C 22,C 21) -177.17 -0.000003 -0.17 -177.34
385. D(C 29,C 24,C 23,H 67) -178.25 -0.000007 -0.08 -178.33
386. D(C 29,C 24,C 23,C 22) 1.46 0.000010 -0.06 1.40
387. D(C 25,C 24,C 23,H 67) 0.44 -0.000005 0.01 0.45
388. D(C 25,C 24,C 23,C 22) -179.85 0.000012 0.03 -179.82
389. D(H 68,C 25,C 24,C 29) 179.79 -0.000004 -0.07 179.72
390. D(H 68,C 25,C 24,C 23) 1.09 -0.000007 -0.16 0.94
391. D(C 26,C 25,C 24,C 29) 0.05 -0.000017 -0.07 -0.02
392. D(C 26,C 25,C 24,C 23) -178.64 -0.000019 -0.16 -178.80
393. D(H 69,C 26,C 25,H 68) 0.56 -0.000004 0.02 0.57
394. D(H 69,C 26,C 25,C 24) -179.71 0.000009 0.02 -179.70
395. D(C 27,C 26,C 25,H 68) -178.84 -0.000010 -0.01 -178.85
396. D(C 27,C 26,C 25,C 24) 0.90 0.000003 -0.01 0.88
397. D(C 28,C 27,C 26,H 69) 179.95 0.000011 0.04 179.99
398. D(C 28,C 27,C 26,C 25) -0.65 0.000017 0.07 -0.58
399. D(C 0,C 27,C 26,H 69) -0.04 0.000042 -0.01 -0.05
400. D(C 0,C 27,C 26,C 25) 179.36 0.000048 0.01 179.38
401. D(C 28,C 27,C 0,H 43) 169.27 0.000028 -0.20 169.07
402. D(C 28,C 27,C 0,C 1) -12.71 0.000002 -0.15 -12.86
403. D(C 26,C 27,C 0,H 43) -10.74 -0.000003 -0.15 -10.89
404. D(C 26,C 27,C 0,C 1) 167.28 -0.000030 -0.09 167.19
405. D(C 33,C 28,C 27,C 26) 172.99 -0.000005 0.07 173.06
406. D(C 33,C 28,C 27,C 0) -7.02 -0.000036 0.12 -6.90
407. D(C 29,C 28,C 27,C 26) -0.56 -0.000022 -0.05 -0.61
408. D(C 29,C 28,C 27,C 0) 179.43 -0.000053 0.00 179.43
409. D(C 30,C 29,C 28,C 33) 8.86 0.000015 -0.11 8.75
410. D(C 30,C 29,C 28,C 27) -177.66 0.000024 0.00 -177.66
411. D(C 24,C 29,C 28,C 33) -171.99 -0.000000 -0.15 -172.13
412. D(C 24,C 29,C 28,C 27) 1.49 0.000009 -0.03 1.46
413. D(C 30,C 29,C 24,C 25) 177.93 -0.000005 0.05 177.98
414. D(C 30,C 29,C 24,C 23) -3.34 -0.000003 0.14 -3.19
415. D(C 28,C 29,C 24,C 25) -1.23 0.000011 0.08 -1.14
416. D(C 28,C 29,C 24,C 23) 177.51 0.000013 0.17 177.68
417. D(C 42,C 30,C 29,C 28) -178.93 -0.000023 -0.10 -179.03
418. D(C 42,C 30,C 29,C 24) 1.92 -0.000008 -0.07 1.86
419. D(C 31,C 30,C 29,C 28) 5.19 -0.000019 0.02 5.21
420. D(C 31,C 30,C 29,C 24) -173.95 -0.000004 0.05 -173.90
421. D(C 34,C 31,C 30,C 42) -1.84 -0.000013 0.21 -1.63
422. D(C 34,C 31,C 30,C 29) 174.02 -0.000017 0.09 174.11
423. D(C 32,C 31,C 30,C 42) 179.29 0.000011 0.23 179.52
424. D(C 32,C 31,C 30,C 29) -4.85 0.000006 0.11 -4.74
425. D(C 33,C 32,C 31,C 34) 171.63 0.000039 -0.12 171.50
426. D(C 33,C 32,C 31,C 30) -9.51 0.000016 -0.14 -9.65
427. D(C 5,C 32,C 31,C 34) -5.60 0.000000 -0.42 -6.02
428. D(C 5,C 32,C 31,C 30) 173.26 -0.000023 -0.44 172.83
429. D(C 33,C 32,C 5,C 6) -175.75 -0.000007 -0.01 -175.76
430. D(C 33,C 32,C 5,C 4) 6.68 0.000030 -0.09 6.59
431. D(C 31,C 32,C 5,C 6) 1.47 0.000034 0.29 1.75
432. D(C 31,C 32,C 5,C 4) -176.10 0.000071 0.21 -175.90
433. D(H 70,C 33,C 32,C 5) 83.55 -0.000026 0.27 83.81
434. D(C 28,C 33,C 32,C 31) 22.12 -0.000044 0.04 22.16
435. D(C 28,C 33,C 32,C 5) -160.64 -0.000002 0.33 -160.31
436. D(C 2,C 33,C 32,C 5) -32.35 -0.000017 0.19 -32.16
437. D(H 70,C 33,C 28,C 29) 94.67 0.000048 0.14 94.81
438. D(H 70,C 33,C 28,C 27) -78.94 0.000035 0.02 -78.92
439. D(C 32,C 33,C 28,C 29) -21.88 0.000020 0.08 -21.80
440. D(C 32,C 33,C 28,C 27) 164.50 0.000007 -0.03 164.47
441. D(C 2,C 33,C 28,C 29) -149.67 0.000057 0.19 -149.48
442. D(C 2,C 33,C 28,C 27) 36.72 0.000044 0.08 36.79
443. D(H 70,C 33,C 2,H 45) -172.43 0.000058 -0.28 -172.71
444. D(H 70,C 33,C 2,C 3) -55.17 -0.000026 -0.22 -55.39
445. D(H 70,C 33,C 2,C 1) 68.63 0.000025 -0.22 68.41
446. D(C 32,C 33,C 2,H 45) -56.72 0.000084 -0.22 -56.94
447. D(C 32,C 33,C 2,C 3) 60.54 -0.000000 -0.16 60.38
448. D(C 2,C 33,C 32,C 31) 150.40 -0.000059 -0.10 150.30
449. D(C 32,C 33,C 2,C 1) -175.66 0.000050 -0.16 -175.81
450. D(C 28,C 33,C 2,H 45) 72.88 0.000019 -0.33 72.56
451. D(C 28,C 33,C 2,C 3) -169.86 -0.000065 -0.27 -170.12
452. D(H 70,C 33,C 32,C 31) -93.70 -0.000068 -0.02 -93.72
453. D(C 28,C 33,C 2,C 1) -46.06 -0.000015 -0.26 -46.32
454. D(C 36,C 34,C 31,C 32) -174.98 -0.000016 0.06 -174.92
455. D(C 36,C 34,C 31,C 30) 6.14 0.000006 0.07 6.21
456. D(C 35,C 34,C 31,C 32) 4.37 -0.000006 0.11 4.47
457. D(C 35,C 34,C 31,C 30) -174.52 0.000016 0.12 -174.40
458. D(C 10,C 35,C 34,C 31) -178.44 0.000019 0.22 -178.22
459. D(C 6,C 35,C 34,C 36) -179.73 -0.000007 0.39 -179.34
460. D(C 6,C 35,C 34,C 31) 0.92 -0.000017 0.34 1.26
461. D(C 34,C 35,C 10,C 11) 5.39 -0.000022 -0.16 5.23
462. D(C 34,C 35,C 10,C 9) -175.13 -0.000012 -0.27 -175.39
463. D(C 6,C 35,C 10,C 11) -173.94 0.000015 -0.29 -174.24
464. D(C 6,C 35,C 10,C 9) 5.54 0.000025 -0.40 5.14
465. D(C 34,C 35,C 6,C 7) 176.46 0.000067 -0.75 175.71
466. D(C 34,C 35,C 6,C 5) -5.09 0.000044 -0.48 -5.57
467. D(C 10,C 35,C 6,C 7) -4.20 0.000029 -0.62 -4.82
468. D(C 10,C 35,C 34,C 36) 0.91 0.000029 0.27 1.18
469. D(C 10,C 35,C 6,C 5) 174.24 0.000007 -0.36 173.89
470. D(C 41,C 36,C 34,C 35) 174.53 -0.000005 -0.39 174.13
471. D(C 41,C 36,C 34,C 31) -6.13 0.000004 -0.35 -6.47
472. D(C 37,C 36,C 34,C 35) -6.05 0.000003 -0.30 -6.35
473. D(C 37,C 36,C 34,C 31) 173.29 0.000013 -0.25 173.04
474. D(C 38,C 37,C 36,C 34) 179.92 -0.000051 0.19 180.11
475. D(C 11,C 37,C 36,C 41) -175.57 -0.000041 0.31 -175.26
476. D(C 11,C 37,C 36,C 34) 5.01 -0.000050 0.22 5.23
477. D(C 38,C 37,C 11,C 12) 1.75 0.000040 -0.33 1.42
478. D(C 38,C 37,C 11,C 10) -173.56 0.000062 -0.08 -173.64
479. D(C 36,C 37,C 11,C 12) 176.59 0.000044 -0.36 176.23
480. D(C 38,C 37,C 36,C 41) -0.66 -0.000043 0.29 -0.38
481. D(C 36,C 37,C 11,C 10) 1.28 0.000065 -0.11 1.17
482. D(C 39,C 38,C 37,C 36) -6.08 0.000062 -0.77 -6.85
483. D(C 39,C 38,C 37,C 11) 168.77 0.000065 -0.80 167.98
484. D(C 14,C 38,C 37,C 36) 175.12 0.000058 -0.80 174.31
485. D(C 14,C 38,C 37,C 11) -10.03 0.000061 -0.83 -10.87
486. D(C 39,C 38,C 14,C 15) -5.29 0.000031 -0.55 -5.84
487. D(C 39,C 38,C 14,C 13) 170.59 -0.000016 -0.52 170.07
488. D(C 37,C 38,C 14,C 15) 173.53 0.000035 -0.51 173.01
489. D(C 37,C 38,C 14,C 13) -10.59 -0.000012 -0.49 -11.08
490. D(C 40,C 39,C 38,C 14) -171.61 -0.000034 0.67 -170.94
491. D(C 17,C 39,C 38,C 37) -170.19 -0.000028 0.44 -169.75
492. D(C 17,C 39,C 38,C 14) 8.64 -0.000025 0.47 9.11
493. D(C 40,C 39,C 17,C 18) -8.31 0.000016 -0.28 -8.59
494. D(C 40,C 39,C 17,C 16) 174.77 0.000018 -0.27 174.50
495. D(C 38,C 39,C 17,C 18) 171.44 0.000006 -0.08 171.36
496. D(C 40,C 39,C 38,C 37) 9.57 -0.000038 0.63 10.20
497. D(C 38,C 39,C 17,C 16) -5.48 0.000009 -0.07 -5.55
498. D(C 41,C 40,C 20,C 21) -5.52 -0.000021 0.29 -5.23
499. D(C 41,C 40,C 20,C 19) 170.67 -0.000008 0.16 170.83
500. D(C 39,C 40,C 20,C 21) 177.10 -0.000039 0.55 177.65
501. D(C 39,C 40,C 20,C 19) -6.71 -0.000026 0.42 -6.30
502. D(C 41,C 40,C 39,C 38) -6.33 -0.000013 -0.01 -6.34
503. D(C 41,C 40,C 39,C 17) 173.42 -0.000022 0.19 173.61
504. D(C 20,C 40,C 39,C 38) 171.05 0.000005 -0.26 170.79
505. D(C 20,C 40,C 39,C 17) -9.20 -0.000004 -0.07 -9.27
506. D(C 42,C 41,C 40,C 39) -178.87 0.000037 -0.37 -179.24
507. D(C 42,C 41,C 40,C 20) 3.74 0.000019 -0.12 3.62
508. D(C 36,C 41,C 40,C 39) -0.40 0.000035 -0.47 -0.87
509. D(C 36,C 41,C 40,C 20) -177.79 0.000017 -0.22 -178.01
510. D(C 42,C 41,C 36,C 37) -177.62 -0.000011 0.23 -177.38
511. D(C 42,C 41,C 36,C 34) 1.80 -0.000003 0.33 2.13
512. D(C 40,C 41,C 36,C 37) 3.90 -0.000008 0.33 4.24
513. D(C 40,C 41,C 36,C 34) -176.68 0.000000 0.43 -176.25
514. D(C 30,C 42,C 41,C 36) 2.49 -0.000006 -0.04 2.45
515. D(C 22,C 42,C 41,C 40) 1.28 0.000000 -0.16 1.12
516. D(C 22,C 42,C 41,C 36) -177.20 0.000003 -0.06 -177.26
517. D(C 41,C 42,C 30,C 31) -2.46 0.000016 -0.23 -2.69
518. D(C 41,C 42,C 30,C 29) -178.35 0.000021 -0.11 -178.46
519. D(C 22,C 42,C 30,C 31) 177.23 0.000007 -0.21 177.02
520. D(C 22,C 42,C 30,C 29) 1.34 0.000012 -0.09 1.25
521. D(C 41,C 42,C 22,C 23) 176.47 -0.000014 0.20 176.67
522. D(C 41,C 42,C 22,C 21) -4.53 -0.000016 0.27 -4.27
523. D(C 30,C 42,C 22,C 23) -3.22 -0.000005 0.18 -3.04
524. D(C 30,C 42,C 41,C 40) -179.03 -0.000009 -0.14 -179.17
525. D(C 30,C 42,C 22,C 21) 175.78 -0.000007 0.25 176.02
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 64 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.972725 -2.629073 4.470842
C 5.839776 -2.121662 3.246976
C 6.959550 -1.374408 2.584884
C 6.948933 -1.492383 1.066086
C 8.016984 -0.584026 0.460829
C 9.321683 -0.533685 1.221465
C 10.400728 0.134625 0.652031
C 10.258623 0.800752 -0.687844
C 11.259175 1.936367 -0.835571
C 12.672537 1.412552 -0.636812
C 12.811199 0.737834 0.700618
C 14.034209 0.654884 1.318047
C 15.267390 1.222122 0.663151
C 16.555072 0.584310 1.172963
C 16.585458 0.506458 2.667352
C 17.743550 0.673403 3.386216
C 17.747215 0.527256 4.775484
C 16.616188 0.120327 5.439515
C 16.571971 -0.007789 6.934166
C 15.708905 -1.194843 7.347361
C 14.357264 -1.138036 6.696605
C 13.242948 -1.601601 7.320576
C 11.985875 -1.666343 6.660390
C 10.841494 -2.105485 7.308802
C 9.622285 -2.217618 6.636662
C 8.443555 -2.660089 7.281910
C 7.273539 -2.782728 6.594745
C 7.210776 -2.489121 5.216023
C 8.350228 -2.060273 4.559319
C 9.563008 -1.901673 5.249193
C 10.713725 -1.415554 4.583214
C 10.626991 -0.971506 3.216815
C 9.441516 -1.100948 2.493789
C 8.309152 -1.903561 3.068148
C 11.755953 -0.373419 2.609098
C 11.648596 0.173989 1.308536
C 12.996908 -0.331909 3.292560
C 14.144402 0.128612 2.631937
C 15.392439 0.163438 3.332375
C 15.433026 -0.124495 4.711389
C 14.276470 -0.659444 5.355839
C 13.075954 -0.768940 4.648028
C 11.915985 -1.285463 5.287048
H 5.151545 -3.133614 4.960270
H 4.903211 -2.180272 2.710876
H 6.871199 -0.310025 2.853639
H 5.970969 -1.215641 0.665158
H 7.138528 -2.532582 0.789369
H 7.618209 0.436093 0.418162
H 8.211661 -0.899087 -0.567341
H 9.249935 1.197214 -0.809195
H 10.421232 0.062665 -1.481518
H 11.163564 2.395887 -1.821691
H 11.049655 2.700424 -0.083007
H 12.912244 0.698448 -1.432922
H 13.374272 2.244352 -0.711536
H 15.297848 2.301794 0.852374
H 15.217393 1.076223 -0.417192
H 16.628147 -0.435864 0.778168
H 17.417675 1.142097 0.801762
H 18.660358 0.934019 2.876273
H 18.655828 0.720675 5.328193
H 16.138489 0.910669 7.346718
H 17.580909 -0.109921 7.338552
H 16.201275 -2.119578 7.023846
H 15.606296 -1.236341 8.433437
H 13.298733 -1.957275 8.340529
H 10.892634 -2.371424 8.355634
H 8.492996 -2.903405 8.333752
H 6.375503 -3.116775 7.095375
H 8.414424 -2.929124 2.664953
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.286814 -4.968227 8.448666
1 C 6.0000 0 12.011 11.035577 -4.009359 6.135895
2 C 6.0000 0 12.011 13.151643 -2.597254 4.884723
3 C 6.0000 0 12.011 13.131580 -2.820194 2.014611
4 C 6.0000 0 12.011 15.149904 -1.103650 0.870840
5 C 6.0000 0 12.011 17.615428 -1.008518 2.308234
6 C 6.0000 0 12.011 19.654528 0.254404 1.232161
7 C 6.0000 0 12.011 19.385988 1.513202 -1.299838
8 C 6.0000 0 12.011 21.276757 3.659204 -1.579001
9 C 6.0000 0 12.011 23.947624 2.669337 -1.203401
10 C 6.0000 0 12.011 24.209657 1.394305 1.323976
11 C 6.0000 0 12.011 26.520811 1.237551 2.490748
12 C 6.0000 0 12.011 28.851186 2.309476 1.253173
13 C 6.0000 0 12.011 31.284553 1.104185 2.216579
14 C 6.0000 0 12.011 31.341973 0.957067 5.040564
15 C 6.0000 0 12.011 33.530451 1.272547 6.399021
16 C 6.0000 0 12.011 33.537375 0.996370 9.024358
17 C 6.0000 0 12.011 31.400044 0.227385 10.279194
18 C 6.0000 0 12.011 31.316487 -0.014720 13.103676
19 C 6.0000 0 12.011 29.685528 -2.257926 13.884499
20 C 6.0000 0 12.011 27.131296 -2.150576 12.654750
21 C 6.0000 0 12.011 25.025544 -3.026587 13.833883
22 C 6.0000 0 12.011 22.650022 -3.148931 12.586313
23 C 6.0000 0 12.011 20.487454 -3.978789 13.811634
24 C 6.0000 0 12.011 18.183483 -4.190690 12.541474
25 C 6.0000 0 12.011 15.956007 -5.026840 13.760815
26 C 6.0000 0 12.011 13.744996 -5.258594 12.462263
27 C 6.0000 0 12.011 13.626391 -4.703756 9.856854
28 C 6.0000 0 12.011 15.779643 -3.893351 8.615864
29 C 6.0000 0 12.011 18.071465 -3.593641 9.919538
30 C 6.0000 0 12.011 20.246006 -2.675009 8.661020
31 C 6.0000 0 12.011 20.082103 -1.835881 6.078900
32 C 6.0000 0 12.011 17.841879 -2.080490 4.712578
33 C 6.0000 0 12.011 15.702021 -3.597210 5.797960
34 C 6.0000 0 12.011 22.215532 -0.705660 4.930480
35 C 6.0000 0 12.011 22.012656 0.328791 2.472775
36 C 6.0000 0 12.011 24.560596 -0.627216 6.222038
37 C 6.0000 0 12.011 26.729047 0.243042 4.973640
38 C 6.0000 0 12.011 29.087494 0.308853 6.297276
39 C 6.0000 0 12.011 29.164192 -0.235262 8.903234
40 C 6.0000 0 12.011 26.978619 -1.246168 10.121070
41 C 6.0000 0 12.011 24.709973 -1.453086 8.783500
42 C 6.0000 0 12.011 22.517949 -2.429174 9.991072
43 H 1.0000 0 1.008 9.735009 -5.921672 9.373553
44 H 1.0000 0 1.008 9.265725 -4.120117 5.122814
45 H 1.0000 0 1.008 12.984684 -0.585862 5.392596
46 H 1.0000 0 1.008 11.283497 -2.297229 1.256967
47 H 1.0000 0 1.008 13.489864 -4.785886 1.491691
48 H 1.0000 0 1.008 14.396329 0.824097 0.790212
49 H 1.0000 0 1.008 15.517790 -1.699028 -1.072118
50 H 1.0000 0 1.008 17.479844 2.262407 -1.529157
51 H 1.0000 0 1.008 19.693274 0.118419 -2.799664
52 H 1.0000 0 1.008 21.096079 4.527570 -3.442497
53 H 1.0000 0 1.008 20.880822 5.103063 -0.156860
54 H 1.0000 0 1.008 24.400606 1.319876 -2.707830
55 H 1.0000 0 1.008 25.273711 4.241211 -1.344609
56 H 1.0000 0 1.008 28.908744 4.349759 1.610753
57 H 1.0000 0 1.008 28.756705 2.033767 -0.788378
58 H 1.0000 0 1.008 31.422644 -0.823663 1.470524
59 H 1.0000 0 1.008 32.914636 2.158251 1.515111
60 H 1.0000 0 1.008 35.262966 1.765040 5.435368
61 H 1.0000 0 1.008 35.254406 1.361879 10.068826
62 H 1.0000 0 1.008 30.497325 1.720915 13.883286
63 H 1.0000 0 1.008 33.223103 -0.207720 13.867854
64 H 1.0000 0 1.008 30.615973 -4.005421 13.273145
65 H 1.0000 0 1.008 29.491626 -2.336346 15.936886
66 H 1.0000 0 1.008 25.130963 -3.698715 15.761315
67 H 1.0000 0 1.008 20.584095 -4.481343 15.789861
68 H 1.0000 0 1.008 16.049436 -5.486640 15.748510
69 H 1.0000 0 1.008 12.047955 -5.889852 13.408315
70 H 1.0000 0 1.008 15.900957 -5.535242 5.036032
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:04.540
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.39848131505859
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5168775 -0.108517E+03 0.616E-02 1.50 0.0 T
2 -108.5168781 -0.549894E-06 0.364E-02 1.50 1.0 T
3 -108.5168768 0.127367E-05 0.442E-03 1.50 2.7 T
4 -108.5168784 -0.157539E-05 0.101E-03 1.50 11.8 T
5 -108.5168784 -0.151458E-07 0.522E-04 1.50 22.7 T
6 -108.5168784 -0.920831E-08 0.162E-04 1.50 73.3 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6500887 -17.6898
... ... ... ...
94 2.0000 -0.3841994 -10.4546
95 2.0000 -0.3827600 -10.4154
96 2.0000 -0.3815780 -10.3833
97 2.0000 -0.3743504 -10.1866
98 2.0000 -0.3672354 -9.9930
99 2.0000 -0.3630851 -9.8800
100 2.0000 -0.3345985 -9.1049 (HOMO)
101 -0.2793490 -7.6015 (LUMO)
102 -0.2451644 -6.6713
103 -0.2395971 -6.5198
104 -0.2282441 -6.2108
105 -0.2187864 -5.9535
... ... ...
200 0.7624768 20.7481
-------------------------------------------------------------
HL-Gap 0.0552495 Eh 1.5034 eV
Fermi-level -0.3069737 Eh -8.3532 eV
SCC (total) 0 d, 0 h, 0 min, 0.138 sec
SCC setup ... 0 min, 0.001 sec ( 0.513%)
Dispersion ... 0 min, 0.003 sec ( 2.133%)
classical contributions ... 0 min, 0.000 sec ( 0.267%)
integral evaluation ... 0 min, 0.021 sec ( 15.243%)
iterations ... 0 min, 0.039 sec ( 28.422%)
molecular gradient ... 0 min, 0.073 sec ( 52.782%)
printout ... 0 min, 0.001 sec ( 0.628%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.584481455424 Eh ::
:: gradient norm 0.002014190391 Eh/a0 ::
:: HOMO-LUMO gap 1.503415318101 eV ::
::.................................................::
:: SCC energy -108.516878400369 Eh ::
:: -> isotropic ES 0.005520739541 Eh ::
:: -> anisotropic ES 0.011850082826 Eh ::
:: -> anisotropic XC 0.046754503096 Eh ::
:: -> dispersion -0.113152722018 Eh ::
:: repulsion energy 1.932646218604 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.584481455424 Eh |
| GRADIENT NORM 0.002014190391 Eh/α |
| HOMO-LUMO GAP 1.503415318101 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:04.713
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.172 sec
* cpu-time: 0 d, 0 h, 0 min, 0.172 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.138 sec
* cpu-time: 0 d, 0 h, 0 min, 0.138 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.584481455420
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.584481455 Eh
Current gradient norm .... 0.002014190 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 .... 0.972450352
Lowest eigenvalues of augmented Hessian:
-0.000164076 0.002577992 0.006689265 0.014130267 0.015395183
Length of the computed step .... 0.239714126
The final length of the internal step .... 0.239714126
Converting the step to cartesian space:
Initial RMS(Int)= 0.0104619822
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0250464996 RMS(Int)= 0.0104186590
Iter 1: RMS(Cart)= 0.0005031159 RMS(Int)= 0.0002433200
Iter 2: RMS(Cart)= 0.0000216600 RMS(Int)= 0.0000124918
Iter 3: RMS(Cart)= 0.0000011062 RMS(Int)= 0.0000006099
Iter 4: RMS(Cart)= 0.0000000495 RMS(Int)= 0.0000000320
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002952308 0.0000050000 NO
RMS gradient 0.0000550089 0.0001000000 YES
MAX gradient 0.0003226719 0.0003000000 NO
RMS step 0.0104619822 0.0020000000 NO
MAX step 0.0680725178 0.0040000000 NO
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.58
Max(Dihed) 3.90 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) 1.3315 -0.000010 0.0000 1.3316
2. B(C 2,C 1) 1.5002 -0.000029 0.0002 1.5004
3. B(C 3,C 2) 1.5234 0.000026 -0.0001 1.5233
4. B(C 4,C 3) 1.5271 0.000091 -0.0001 1.5271
5. B(C 5,C 4) 1.5111 -0.000035 -0.0001 1.5110
6. B(C 6,C 5) 1.3911 0.000151 -0.0000 1.3911
7. B(C 7,C 6) 1.5031 -0.000027 -0.0000 1.5030
8. B(C 8,C 7) 1.5207 -0.000003 0.0000 1.5208
9. B(C 9,C 8) 1.5204 0.000068 -0.0000 1.5203
10. B(C 10,C 9) 1.5044 0.000013 0.0001 1.5045
11. B(C 11,C 10) 1.3725 0.000003 -0.0003 1.3722
12. B(C 12,C 11) 1.5071 -0.000108 0.0004 1.5075
13. B(C 13,C 12) 1.5247 -0.000177 -0.0000 1.5247
14. B(C 14,C 13) 1.4967 -0.000043 -0.0001 1.4966
15. B(C 15,C 14) 1.3733 -0.000000 -0.0005 1.3727
16. B(C 16,C 15) 1.3969 0.000059 0.0006 1.3975
17. B(C 17,C 16) 1.3732 0.000107 -0.0002 1.3731
18. B(C 18,C 17) 1.5008 0.000008 -0.0000 1.5008
19. B(C 19,C 18) 1.5247 0.000047 0.0002 1.5249
20. B(C 20,C 19) 1.5012 0.000029 0.0002 1.5014
21. B(C 21,C 20) 1.3587 0.000017 0.0001 1.3588
22. B(C 22,C 21) 1.4214 0.000056 0.0000 1.4214
23. B(C 23,C 22) 1.3867 0.000001 0.0001 1.3867
24. B(C 24,C 23) 1.3967 0.000018 0.0001 1.3968
25. B(C 25,C 24) 1.4148 0.000020 0.0000 1.4148
26. B(C 26,C 25) 1.3624 0.000006 0.0001 1.3625
27. B(C 27,C 26) 1.4110 -0.000009 -0.0000 1.4110
28. B(C 27,C 0) 1.4518 0.000015 0.0001 1.4519
29. B(C 28,C 27) 1.3833 0.000046 -0.0000 1.3833
30. B(C 29,C 28) 1.4042 -0.000029 0.0001 1.4043
31. B(C 29,C 24) 1.4242 -0.000023 -0.0000 1.4242
32. B(C 30,C 29) 1.4156 0.000033 -0.0000 1.4156
33. B(C 31,C 30) 1.4394 -0.000087 0.0000 1.4394
34. B(C 32,C 31) 1.3946 -0.000025 -0.0000 1.3946
35. B(C 32,C 5) 1.3982 -0.000180 -0.0000 1.3982
36. B(C 33,C 32) 1.5021 0.000020 -0.0001 1.5020
37. B(C 33,C 28) 1.4999 -0.000063 0.0001 1.5000
38. B(C 33,C 2) 1.5281 0.000025 -0.0001 1.5280
39. B(C 34,C 31) 1.4148 0.000128 -0.0002 1.4146
40. B(C 35,C 34) 1.4151 -0.000013 -0.0000 1.4151
41. B(C 35,C 10) 1.4280 0.000025 0.0003 1.4283
42. B(C 35,C 6) 1.4106 -0.000323 0.0001 1.4107
43. B(C 36,C 34) 1.4173 -0.000075 -0.0001 1.4173
44. B(C 37,C 36) 1.4019 -0.000052 -0.0002 1.4016
45. B(C 37,C 11) 1.4197 -0.000137 0.0006 1.4202
46. B(C 38,C 37) 1.4316 -0.000056 -0.0002 1.4314
47. B(C 38,C 14) 1.4083 -0.000010 0.0004 1.4087
48. B(C 39,C 38) 1.4093 -0.000081 -0.0004 1.4089
49. B(C 39,C 17) 1.4107 -0.000014 0.0002 1.4108
50. B(C 40,C 39) 1.4280 0.000035 -0.0001 1.4278
51. B(C 40,C 20) 1.4259 0.000004 -0.0001 1.4258
52. B(C 41,C 40) 1.3979 0.000068 0.0001 1.3980
53. B(C 41,C 36) 1.4264 -0.000034 0.0000 1.4264
54. B(C 42,C 41) 1.4215 -0.000024 -0.0001 1.4214
55. B(C 42,C 30) 1.3992 0.000031 0.0000 1.3992
56. B(C 42,C 22) 1.4269 -0.000015 0.0000 1.4269
57. B(H 43,C 0) 1.0809 0.000000 -0.0000 1.0809
58. B(H 44,C 1) 1.0807 0.000005 -0.0000 1.0807
59. B(H 45,C 2) 1.1013 0.000004 -0.0000 1.1013
60. B(H 46,C 3) 1.0926 -0.000002 -0.0000 1.0925
61. B(H 47,C 3) 1.0929 0.000006 0.0000 1.0930
62. B(H 48,C 4) 1.0961 -0.000015 0.0001 1.0962
63. B(H 49,C 4) 1.0928 -0.000010 -0.0000 1.0928
64. B(H 50,C 7) 1.0906 0.000006 0.0001 1.0907
65. B(H 51,C 7) 1.0960 0.000010 0.0000 1.0960
66. B(H 52,C 8) 1.0921 0.000002 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 0.000011 -0.0000 1.0927
68. B(H 54,C 9) 1.0960 0.000001 -0.0000 1.0960
69. B(H 55,C 9) 1.0908 -0.000002 -0.0001 1.0907
70. B(H 56,C 12) 1.0966 0.000014 -0.0000 1.0965
71. B(H 57,C 12) 1.0913 0.000077 -0.0005 1.0908
72. B(H 58,C 13) 1.0963 0.000025 -0.0000 1.0963
73. B(H 59,C 13) 1.0922 0.000042 -0.0003 1.0920
74. B(H 60,C 15) 1.0810 0.000004 -0.0000 1.0809
75. B(H 61,C 16) 1.0810 -0.000001 0.0000 1.0810
76. B(H 62,C 18) 1.0962 -0.000012 0.0000 1.0962
77. B(H 63,C 18) 1.0917 -0.000001 -0.0000 1.0917
78. B(H 64,C 19) 1.0965 -0.000001 0.0000 1.0965
79. B(H 65,C 19) 1.0917 -0.000008 0.0000 1.0917
80. B(H 66,C 21) 1.0816 -0.000001 0.0000 1.0816
81. B(H 67,C 23) 1.0813 0.000002 0.0000 1.0813
82. B(H 68,C 25) 1.0807 -0.000001 -0.0000 1.0807
83. B(H 69,C 26) 1.0811 0.000004 0.0000 1.0811
84. B(H 70,C 33) 1.1070 -0.000028 0.0000 1.1070
85. A(C 1,C 0,C 27) 121.35 -0.000025 -0.01 121.34
86. A(C 27,C 0,H 43) 117.42 0.000026 0.00 117.42
87. A(C 1,C 0,H 43) 121.21 -0.000002 0.01 121.22
88. A(C 0,C 1,C 2) 121.39 0.000037 -0.04 121.35
89. A(C 0,C 1,H 44) 121.45 0.000002 0.02 121.47
90. A(C 2,C 1,H 44) 117.06 -0.000040 0.03 117.09
91. A(C 33,C 2,H 45) 109.17 0.000012 -0.05 109.12
92. A(C 3,C 2,C 33) 107.14 0.000019 0.04 107.18
93. A(C 1,C 2,H 45) 108.29 0.000038 -0.01 108.28
94. A(C 1,C 2,C 33) 110.31 -0.000036 -0.06 110.26
95. A(C 1,C 2,C 3) 113.34 0.000030 0.02 113.36
96. A(C 3,C 2,H 45) 108.52 -0.000064 0.05 108.57
97. A(C 2,C 3,C 4) 110.13 0.000022 -0.01 110.12
98. A(C 4,C 3,H 46) 109.26 -0.000001 0.01 109.28
99. A(C 2,C 3,H 47) 108.96 -0.000040 -0.01 108.95
100. A(C 4,C 3,H 47) 110.15 0.000005 -0.01 110.14
101. A(C 2,C 3,H 46) 110.64 0.000000 0.02 110.66
102. A(H 46,C 3,H 47) 107.66 0.000013 0.01 107.67
103. A(C 3,C 4,H 48) 108.33 -0.000026 -0.01 108.33
104. A(C 3,C 4,H 49) 109.03 0.000125 0.04 109.07
105. A(C 5,C 4,H 48) 107.62 0.000093 -0.01 107.61
106. A(C 3,C 4,C 5) 115.10 -0.000142 -0.03 115.07
107. A(H 48,C 4,H 49) 107.25 0.000020 -0.04 107.21
108. A(C 5,C 4,H 49) 109.23 -0.000060 0.03 109.26
109. A(C 4,C 5,C 6) 118.66 -0.000129 0.03 118.70
110. A(C 4,C 5,C 32) 121.23 0.000185 -0.04 121.19
111. A(C 6,C 5,C 32) 120.06 -0.000056 0.02 120.08
112. A(C 7,C 6,C 35) 119.09 0.000129 0.04 119.13
113. A(C 5,C 6,C 35) 120.60 0.000068 -0.02 120.59
114. A(C 5,C 6,C 7) 120.30 -0.000197 -0.02 120.27
115. A(C 6,C 7,H 51) 109.45 0.000060 0.05 109.50
116. A(C 8,C 7,H 50) 109.04 0.000041 0.01 109.05
117. A(C 6,C 7,H 50) 110.35 0.000009 -0.06 110.29
118. A(C 6,C 7,C 8) 110.81 -0.000108 0.03 110.84
119. A(H 50,C 7,H 51) 107.55 0.000007 -0.04 107.51
120. A(C 8,C 7,H 51) 109.57 -0.000006 0.01 109.58
121. A(C 7,C 8,C 9) 109.98 0.000091 -0.02 109.96
122. A(C 9,C 8,H 52) 110.14 0.000017 -0.00 110.14
123. A(C 7,C 8,H 52) 110.14 -0.000064 0.00 110.14
124. A(C 9,C 8,H 53) 109.22 -0.000083 0.01 109.23
125. A(H 52,C 8,H 53) 108.11 0.000042 0.00 108.11
126. A(C 7,C 8,H 53) 109.21 -0.000006 0.01 109.22
127. A(C 8,C 9,H 55) 109.05 0.000030 0.02 109.07
128. A(C 10,C 9,H 55) 110.10 0.000029 0.05 110.15
129. A(C 8,C 9,C 10) 110.88 -0.000085 -0.06 110.82
130. A(C 10,C 9,H 54) 109.47 0.000020 -0.03 109.45
131. A(C 8,C 9,H 54) 109.44 0.000000 -0.03 109.41
132. A(H 54,C 9,H 55) 107.84 0.000008 0.04 107.89
133. A(C 11,C 10,C 35) 120.67 -0.000050 -0.02 120.65
134. A(C 9,C 10,C 35) 118.72 -0.000001 -0.11 118.61
135. A(C 9,C 10,C 11) 120.61 0.000052 0.13 120.74
136. A(C 10,C 11,C 37) 120.52 0.000074 -0.01 120.52
137. A(C 12,C 11,C 37) 118.57 0.000073 -0.39 118.17
138. A(C 10,C 11,C 12) 120.72 -0.000149 0.39 121.12
139. A(H 56,C 12,H 57) 107.68 -0.000049 0.17 107.85
140. A(C 13,C 12,H 57) 108.29 -0.000035 0.16 108.44
141. A(C 11,C 12,C 13) 112.85 -0.000024 -0.58 112.26
142. A(C 11,C 12,H 57) 110.02 -0.000052 0.38 110.40
143. A(C 13,C 12,H 56) 109.31 0.000039 -0.05 109.26
144. A(C 11,C 12,H 56) 108.56 0.000120 -0.04 108.52
145. A(C 12,C 13,C 14) 111.88 0.000038 -0.57 111.32
146. A(H 58,C 13,H 59) 107.47 -0.000049 0.18 107.65
147. A(C 12,C 13,H 59) 109.86 -0.000138 0.28 110.14
148. A(C 14,C 13,H 59) 110.48 0.000054 0.29 110.77
149. A(C 14,C 13,H 58) 108.05 -0.000005 0.01 108.06
150. A(C 12,C 13,H 58) 108.97 0.000100 -0.17 108.80
151. A(C 13,C 14,C 15) 122.24 0.000020 0.47 122.71
152. A(C 15,C 14,C 38) 119.79 0.000002 0.00 119.79
153. A(C 13,C 14,C 38) 117.84 -0.000026 -0.47 117.37
154. A(C 14,C 15,C 16) 120.67 -0.000020 -0.06 120.61
155. A(C 16,C 15,H 60) 119.48 0.000017 0.01 119.49
156. A(C 14,C 15,H 60) 119.84 0.000002 0.06 119.90
157. A(C 15,C 16,H 61) 119.47 0.000024 -0.03 119.44
158. A(C 17,C 16,H 61) 119.87 -0.000005 -0.01 119.87
159. A(C 15,C 16,C 17) 120.65 -0.000019 0.04 120.68
160. A(C 18,C 17,C 39) 118.33 0.000021 -0.11 118.22
161. A(C 16,C 17,C 39) 119.51 -0.000016 0.00 119.52
162. A(C 16,C 17,C 18) 122.08 -0.000005 0.10 122.18
163. A(C 19,C 18,H 62) 109.06 -0.000006 -0.03 109.02
164. A(C 19,C 18,H 63) 110.48 0.000010 -0.00 110.48
165. A(H 62,C 18,H 63) 107.72 0.000005 -0.01 107.72
166. A(C 17,C 18,H 63) 110.47 -0.000013 0.04 110.50
167. A(C 17,C 18,H 62) 108.36 0.000031 -0.04 108.32
168. A(C 17,C 18,C 19) 110.67 -0.000024 0.04 110.71
169. A(C 20,C 19,H 65) 110.37 -0.000015 -0.01 110.36
170. A(C 20,C 19,H 64) 107.96 0.000021 -0.02 107.93
171. A(C 18,C 19,C 20) 111.27 0.000006 0.08 111.34
172. A(C 18,C 19,H 64) 108.81 -0.000040 0.02 108.83
173. A(H 64,C 19,H 65) 107.68 0.000013 -0.02 107.66
174. A(C 18,C 19,H 65) 110.63 0.000015 -0.05 110.58
175. A(C 19,C 20,C 21) 121.77 0.000015 -0.01 121.76
176. A(C 21,C 20,C 40) 119.99 0.000011 -0.02 119.98
177. A(C 19,C 20,C 40) 118.12 -0.000026 0.01 118.13
178. A(C 20,C 21,C 22) 121.84 -0.000003 0.01 121.86
179. A(C 22,C 21,H 66) 117.95 -0.000008 -0.00 117.94
180. A(C 20,C 21,H 66) 120.20 0.000011 -0.01 120.18
181. A(C 21,C 22,C 23) 121.81 0.000009 0.02 121.83
182. A(C 23,C 22,C 42) 119.61 0.000015 -0.02 119.59
183. A(C 21,C 22,C 42) 118.57 -0.000023 0.00 118.57
184. A(C 22,C 23,C 24) 121.38 0.000011 0.01 121.39
185. A(C 24,C 23,H 67) 119.17 0.000004 -0.01 119.16
186. A(C 22,C 23,H 67) 119.44 -0.000016 0.01 119.45
187. A(C 23,C 24,C 29) 119.17 -0.000008 0.01 119.17
188. A(C 23,C 24,C 25) 122.20 0.000044 0.00 122.21
189. A(C 25,C 24,C 29) 118.62 -0.000035 -0.01 118.61
190. A(C 24,C 25,C 26) 120.91 -0.000015 -0.00 120.90
191. A(C 26,C 25,H 68) 120.66 0.000026 -0.02 120.64
192. A(C 24,C 25,H 68) 118.44 -0.000010 0.02 118.45
193. A(C 25,C 26,C 27) 120.82 0.000031 0.01 120.83
194. A(C 27,C 26,H 69) 118.67 -0.000018 0.00 118.68
195. A(C 25,C 26,H 69) 120.51 -0.000013 -0.01 120.49
196. A(C 26,C 27,C 28) 119.45 -0.000007 -0.00 119.45
197. A(C 0,C 27,C 28) 119.25 0.000003 -0.02 119.24
198. A(C 0,C 27,C 26) 121.29 0.000004 0.02 121.31
199. A(C 29,C 28,C 33) 120.02 0.000087 0.01 120.02
200. A(C 27,C 28,C 33) 118.80 -0.000033 0.00 118.81
201. A(C 27,C 28,C 29) 120.88 -0.000051 -0.00 120.87
202. A(C 28,C 29,C 30) 120.64 -0.000073 -0.00 120.64
203. A(C 24,C 29,C 30) 120.04 -0.000005 -0.01 120.03
204. A(C 24,C 29,C 28) 119.31 0.000078 0.01 119.32
205. A(C 31,C 30,C 42) 120.04 -0.000026 0.00 120.04
206. A(C 29,C 30,C 42) 119.59 0.000017 0.00 119.59
207. A(C 29,C 30,C 31) 120.24 0.000007 -0.00 120.23
208. A(C 32,C 31,C 34) 119.66 -0.000065 -0.01 119.65
209. A(C 30,C 31,C 34) 119.35 0.000018 0.01 119.36
210. A(C 30,C 31,C 32) 120.98 0.000047 0.00 120.98
211. A(C 31,C 32,C 33) 119.48 -0.000022 -0.01 119.48
212. A(C 5,C 32,C 33) 120.01 -0.000032 0.06 120.06
213. A(C 5,C 32,C 31) 120.46 0.000057 -0.03 120.43
214. A(C 28,C 33,C 32) 114.54 -0.000036 -0.01 114.53
215. A(C 2,C 33,C 32) 111.09 -0.000050 0.02 111.12
216. A(C 2,C 33,C 28) 112.01 0.000026 -0.04 111.97
217. A(C 32,C 33,H 70) 106.50 0.000034 -0.00 106.50
218. A(C 28,C 33,H 70) 105.23 0.000021 0.01 105.24
219. A(C 2,C 33,H 70) 106.84 0.000014 0.03 106.86
220. A(C 35,C 34,C 36) 119.89 0.000022 -0.01 119.88
221. A(C 31,C 34,C 36) 120.26 -0.000005 -0.04 120.22
222. A(C 31,C 34,C 35) 119.85 -0.000017 0.04 119.90
223. A(C 10,C 35,C 34) 118.83 -0.000038 0.05 118.88
224. A(C 6,C 35,C 34) 118.95 0.000014 -0.05 118.90
225. A(C 6,C 35,C 10) 122.22 0.000024 0.02 122.23
226. A(C 37,C 36,C 41) 120.21 0.000007 0.01 120.21
227. A(C 34,C 36,C 41) 119.85 -0.000033 0.03 119.88
228. A(C 34,C 36,C 37) 119.94 0.000026 -0.04 119.90
229. A(C 36,C 37,C 38) 119.41 0.000047 -0.05 119.36
230. A(C 11,C 37,C 38) 120.76 -0.000012 -0.01 120.75
231. A(C 11,C 37,C 36) 119.63 -0.000035 0.05 119.68
232. A(C 37,C 38,C 39) 119.93 -0.000009 0.02 119.95
233. A(C 14,C 38,C 39) 119.17 0.000042 0.03 119.20
234. A(C 14,C 38,C 37) 120.89 -0.000033 -0.05 120.84
235. A(C 38,C 39,C 40) 119.66 0.000001 -0.02 119.64
236. A(C 17,C 39,C 40) 120.76 -0.000012 0.08 120.83
237. A(C 17,C 39,C 38) 119.59 0.000011 -0.06 119.53
238. A(C 39,C 40,C 41) 119.76 -0.000002 -0.02 119.74
239. A(C 20,C 40,C 41) 119.90 -0.000014 0.01 119.91
240. A(C 20,C 40,C 39) 120.28 0.000016 0.00 120.28
241. A(C 40,C 41,C 42) 120.11 -0.000012 0.01 120.12
242. A(C 36,C 41,C 42) 119.56 0.000057 -0.02 119.54
243. A(C 36,C 41,C 40) 120.31 -0.000045 0.00 120.32
244. A(C 30,C 42,C 41) 120.59 -0.000012 -0.01 120.58
245. A(C 22,C 42,C 41) 119.32 0.000040 -0.01 119.31
246. A(C 22,C 42,C 30) 120.09 -0.000028 0.02 120.11
247. D(C 2,C 1,C 0,C 27) -0.40 0.000038 -0.12 -0.52
248. D(H 44,C 1,C 0,C 27) -176.81 0.000046 -0.17 -176.98
249. D(H 44,C 1,C 0,H 43) 1.20 0.000010 -0.07 1.12
250. D(C 2,C 1,C 0,H 43) 177.60 0.000002 -0.02 177.58
251. D(C 3,C 2,C 1,H 44) -33.09 -0.000017 0.36 -32.73
252. D(C 33,C 2,C 1,C 0) 30.22 -0.000030 0.28 30.51
253. D(C 33,C 2,C 1,H 44) -153.22 -0.000036 0.33 -152.89
254. D(H 45,C 2,C 1,H 44) 87.37 -0.000053 0.43 87.80
255. D(H 45,C 2,C 1,C 0) -89.19 -0.000046 0.38 -88.81
256. D(C 3,C 2,C 1,C 0) 150.35 -0.000011 0.31 150.67
257. D(H 46,C 3,C 2,C 33) 174.71 -0.000026 0.00 174.71
258. D(C 4,C 3,C 2,C 33) -64.39 -0.000013 0.02 -64.37
259. D(C 4,C 3,C 2,C 1) 173.69 0.000000 0.04 173.73
260. D(H 47,C 3,C 2,C 33) 56.53 -0.000018 -0.01 56.52
261. D(H 46,C 3,C 2,C 1) 52.79 -0.000013 0.03 52.81
262. D(H 47,C 3,C 2,H 45) 174.28 -0.000028 -0.01 174.27
263. D(C 4,C 3,C 2,H 45) 53.36 -0.000022 0.01 53.37
264. D(H 47,C 3,C 2,C 1) -65.39 -0.000006 0.02 -65.37
265. D(H 46,C 3,C 2,H 45) -67.54 -0.000036 -0.00 -67.55
266. D(H 48,C 4,C 3,C 2) -81.03 -0.000066 0.23 -80.80
267. D(C 5,C 4,C 3,C 2) 39.46 -0.000060 0.19 39.65
268. D(H 48,C 4,C 3,H 47) 158.77 -0.000034 0.26 159.02
269. D(H 49,C 4,C 3,C 2) 162.57 -0.000142 0.25 162.82
270. D(H 49,C 4,C 3,H 46) -75.71 -0.000129 0.27 -75.44
271. D(H 49,C 4,C 3,H 47) 42.36 -0.000110 0.28 42.65
272. D(C 5,C 4,C 3,H 46) 161.18 -0.000046 0.21 161.39
273. D(C 5,C 4,C 3,H 47) -80.75 -0.000028 0.22 -80.53
274. D(H 48,C 4,C 3,H 46) 40.69 -0.000052 0.24 40.94
275. D(C 6,C 5,C 4,H 48) -67.05 -0.000005 -0.20 -67.26
276. D(C 6,C 5,C 4,H 49) 49.07 0.000037 -0.23 48.84
277. D(C 6,C 5,C 4,C 3) 172.07 0.000053 -0.16 171.90
278. D(C 32,C 5,C 4,H 48) 110.64 -0.000013 -0.29 110.35
279. D(C 32,C 5,C 4,H 49) -133.24 0.000029 -0.32 -133.56
280. D(C 32,C 5,C 4,C 3) -10.24 0.000045 -0.25 -10.49
281. D(C 35,C 6,C 5,C 4) -178.16 -0.000056 0.12 -178.04
282. D(C 35,C 6,C 5,C 32) 4.12 -0.000054 0.21 4.33
283. D(C 7,C 6,C 5,C 4) 0.54 -0.000049 0.30 0.83
284. D(C 7,C 6,C 5,C 32) -177.18 -0.000046 0.38 -176.80
285. D(H 51,C 7,C 6,C 35) 94.36 0.000029 0.62 94.99
286. D(H 50,C 7,C 6,C 5) 33.81 0.000073 0.40 34.21
287. D(C 8,C 7,C 6,C 35) -26.59 0.000066 0.56 -26.03
288. D(C 8,C 7,C 6,C 5) 154.69 0.000060 0.39 155.08
289. D(H 51,C 7,C 6,C 5) -84.36 0.000022 0.46 -83.90
290. D(H 50,C 7,C 6,C 35) -147.47 0.000080 0.57 -146.90
291. D(H 53,C 8,C 7,H 51) 176.27 -0.000008 -0.33 175.94
292. D(H 53,C 8,C 7,H 50) 58.81 -0.000037 -0.30 58.51
293. D(H 52,C 8,C 7,H 51) 57.69 -0.000018 -0.34 57.34
294. D(H 52,C 8,C 7,C 6) 178.57 -0.000016 -0.26 178.31
295. D(H 52,C 8,C 7,H 50) -59.78 -0.000047 -0.31 -60.09
296. D(C 9,C 8,C 7,H 51) -63.89 -0.000058 -0.33 -64.22
297. D(H 53,C 8,C 7,C 6) -62.84 -0.000007 -0.25 -63.09
298. D(C 9,C 8,C 7,H 50) 178.65 -0.000087 -0.29 178.35
299. D(C 9,C 8,C 7,C 6) 56.99 -0.000056 -0.24 56.75
300. D(H 55,C 9,C 8,H 53) -58.22 0.000027 -0.38 -58.60
301. D(H 55,C 9,C 8,C 7) -178.06 0.000030 -0.39 -178.45
302. D(H 55,C 9,C 8,H 52) 60.37 0.000039 -0.38 59.99
303. D(H 54,C 9,C 8,H 52) -57.38 0.000011 -0.42 -57.80
304. D(H 54,C 9,C 8,H 53) -175.97 -0.000000 -0.43 -176.40
305. D(C 10,C 9,C 8,H 53) 63.16 0.000029 -0.34 62.82
306. D(H 54,C 9,C 8,C 7) 64.19 0.000003 -0.43 63.76
307. D(C 10,C 9,C 8,H 52) -178.25 0.000040 -0.33 -178.58
308. D(C 10,C 9,C 8,C 7) -56.67 0.000032 -0.35 -57.02
309. D(C 11,C 10,C 9,C 8) -154.62 -0.000053 0.59 -154.02
310. D(C 11,C 10,C 9,H 54) 84.54 -0.000012 0.68 85.22
311. D(C 35,C 10,C 9,H 55) 146.77 -0.000046 0.62 147.39
312. D(C 35,C 10,C 9,C 8) 26.00 -0.000047 0.60 26.60
313. D(C 11,C 10,C 9,H 55) -33.85 -0.000052 0.62 -33.23
314. D(C 35,C 10,C 9,H 54) -94.84 -0.000006 0.69 -94.16
315. D(C 37,C 11,C 10,C 35) -6.43 -0.000048 0.24 -6.19
316. D(C 37,C 11,C 10,C 9) 174.20 -0.000043 0.24 174.44
317. D(C 12,C 11,C 10,C 35) 178.61 -0.000015 0.40 179.01
318. D(C 12,C 11,C 10,C 9) -0.76 -0.000009 0.41 -0.35
319. D(H 57,C 12,C 11,C 37) 148.89 -0.000177 2.35 151.24
320. D(H 57,C 12,C 11,C 10) -36.06 -0.000209 2.21 -33.84
321. D(H 56,C 12,C 11,C 37) -93.51 -0.000195 2.75 -90.76
322. D(H 56,C 12,C 11,C 10) 81.55 -0.000228 2.61 84.16
323. D(C 13,C 12,C 11,C 37) 27.83 -0.000078 2.26 30.09
324. D(C 13,C 12,C 11,C 10) -157.11 -0.000111 2.13 -154.99
325. D(H 59,C 13,C 12,H 56) -49.33 0.000204 -3.62 -52.95
326. D(H 58,C 13,C 12,H 57) -49.78 0.000226 -3.64 -53.41
327. D(H 58,C 13,C 12,H 56) -166.83 0.000283 -3.90 -170.73
328. D(H 58,C 13,C 12,C 11) 72.27 0.000119 -3.42 68.85
329. D(H 59,C 13,C 12,C 11) -170.24 0.000040 -3.13 -173.37
330. D(C 14,C 13,C 12,H 57) -169.19 0.000143 -3.18 -172.37
331. D(C 14,C 13,C 12,H 56) 73.76 0.000201 -3.44 70.32
332. D(H 59,C 13,C 12,H 57) 67.72 0.000147 -3.36 64.36
333. D(C 14,C 13,C 12,C 11) -47.15 0.000036 -2.96 -50.11
334. D(C 38,C 14,C 13,H 58) -80.08 -0.000100 2.42 -77.66
335. D(C 38,C 14,C 13,H 59) 162.61 -0.000068 2.04 164.65
336. D(C 15,C 14,C 13,H 58) 95.72 -0.000163 2.64 98.36
337. D(C 15,C 14,C 13,H 59) -21.58 -0.000132 2.26 -19.33
338. D(C 38,C 14,C 13,C 12) 39.88 0.000044 1.87 41.75
339. D(C 15,C 14,C 13,C 12) -144.32 -0.000020 2.09 -142.23
340. D(H 60,C 15,C 14,C 38) 179.83 0.000005 0.06 179.90
341. D(H 60,C 15,C 14,C 13) 4.11 0.000070 -0.13 3.98
342. D(C 16,C 15,C 14,C 38) -1.02 -0.000009 0.17 -0.85
343. D(C 16,C 15,C 14,C 13) -176.75 0.000057 -0.02 -176.77
344. D(H 61,C 16,C 15,C 14) -176.37 0.000001 0.04 -176.32
345. D(C 17,C 16,C 15,H 60) -176.15 -0.000008 0.21 -175.94
346. D(C 17,C 16,C 15,C 14) 4.70 0.000006 0.10 4.80
347. D(H 61,C 16,C 15,H 60) 2.78 -0.000013 0.15 2.93
348. D(C 39,C 17,C 16,H 61) 179.73 -0.000002 -0.09 179.65
349. D(C 39,C 17,C 16,C 15) -1.34 -0.000007 -0.15 -1.49
350. D(C 18,C 17,C 16,H 61) 2.94 -0.000008 -0.03 2.90
351. D(C 18,C 17,C 16,C 15) -178.13 -0.000012 -0.10 -178.23
352. D(H 63,C 18,C 17,C 39) 161.96 -0.000014 0.19 162.15
353. D(H 62,C 18,C 17,C 39) -80.25 0.000002 0.18 -80.07
354. D(H 62,C 18,C 17,C 16) 96.58 0.000007 0.13 96.71
355. D(H 63,C 18,C 17,C 16) -21.21 -0.000010 0.14 -21.07
356. D(C 19,C 18,C 17,C 39) 39.28 -0.000001 0.14 39.42
357. D(C 19,C 18,C 17,C 16) -143.89 0.000003 0.09 -143.80
358. D(H 65,C 19,C 18,H 63) 62.23 0.000011 0.06 62.29
359. D(H 65,C 19,C 18,C 17) -175.10 -0.000016 0.13 -174.97
360. D(H 64,C 19,C 18,H 63) -55.88 0.000010 0.10 -55.78
361. D(H 64,C 19,C 18,H 62) -174.09 0.000003 0.13 -173.97
362. D(H 64,C 19,C 18,C 17) 66.80 -0.000016 0.17 66.97
363. D(C 20,C 19,C 18,H 63) -174.70 0.000007 0.07 -174.64
364. D(H 65,C 19,C 18,H 62) -55.99 0.000003 0.09 -55.90
365. D(C 20,C 19,C 18,H 62) 67.08 -0.000001 0.09 67.17
366. D(C 20,C 19,C 18,C 17) -52.03 -0.000020 0.14 -51.89
367. D(C 40,C 20,C 19,H 65) 160.38 0.000039 -0.41 159.97
368. D(C 40,C 20,C 19,H 64) -82.17 0.000058 -0.45 -82.63
369. D(C 40,C 20,C 19,C 18) 37.16 0.000025 -0.39 36.77
370. D(C 21,C 20,C 19,H 65) -23.63 0.000048 -0.54 -24.17
371. D(C 21,C 20,C 19,H 64) 93.81 0.000067 -0.58 93.23
372. D(C 21,C 20,C 19,C 18) -146.86 0.000034 -0.52 -147.38
373. D(C 22,C 21,C 20,C 19) -173.90 -0.000016 0.03 -173.88
374. D(H 66,C 21,C 20,C 40) -179.46 -0.000003 -0.10 -179.56
375. D(H 66,C 21,C 20,C 19) 4.63 -0.000011 0.03 4.66
376. D(C 22,C 21,C 20,C 40) 2.00 -0.000008 -0.10 1.90
377. D(C 42,C 22,C 21,H 66) -175.83 0.000004 -0.07 -175.91
378. D(C 42,C 22,C 21,C 20) 2.73 0.000010 -0.07 2.67
379. D(C 23,C 22,C 21,H 66) 3.21 0.000011 -0.05 3.16
380. D(C 23,C 22,C 21,C 20) -178.22 0.000016 -0.04 -178.26
381. D(H 67,C 23,C 22,C 42) -178.58 0.000003 -0.03 -178.61
382. D(H 67,C 23,C 22,C 21) 2.39 -0.000003 -0.06 2.33
383. D(C 24,C 23,C 22,C 42) 1.70 -0.000018 -0.02 1.67
384. D(C 24,C 23,C 22,C 21) -177.34 -0.000024 -0.05 -177.39
385. D(C 29,C 24,C 23,H 67) -178.33 -0.000008 -0.04 -178.37
386. D(C 29,C 24,C 23,C 22) 1.40 0.000013 -0.05 1.35
387. D(C 25,C 24,C 23,H 67) 0.45 0.000005 -0.01 0.44
388. D(C 25,C 24,C 23,C 22) -179.82 0.000026 -0.02 -179.84
389. D(H 68,C 25,C 24,C 29) 179.72 -0.000015 -0.00 179.72
390. D(H 68,C 25,C 24,C 23) 0.94 -0.000028 -0.03 0.90
391. D(C 26,C 25,C 24,C 29) -0.02 -0.000031 0.02 -0.00
392. D(C 26,C 25,C 24,C 23) -178.80 -0.000044 -0.01 -178.81
393. D(H 69,C 26,C 25,H 68) 0.57 0.000002 0.01 0.58
394. D(H 69,C 26,C 25,C 24) -179.70 0.000018 -0.01 -179.71
395. D(C 27,C 26,C 25,H 68) -178.85 -0.000009 -0.00 -178.85
396. D(C 27,C 26,C 25,C 24) 0.88 0.000007 -0.02 0.86
397. D(C 28,C 27,C 26,H 69) 179.99 0.000017 -0.01 179.98
398. D(C 28,C 27,C 26,C 25) -0.58 0.000028 -0.00 -0.58
399. D(C 0,C 27,C 26,H 69) -0.05 0.000048 -0.12 -0.17
400. D(C 0,C 27,C 26,C 25) 179.38 0.000059 -0.11 179.26
401. D(C 28,C 27,C 0,H 43) 169.07 0.000022 -0.21 168.85
402. D(C 28,C 27,C 0,C 1) -12.86 -0.000013 -0.11 -12.97
403. D(C 26,C 27,C 0,H 43) -10.89 -0.000009 -0.10 -10.99
404. D(C 26,C 27,C 0,C 1) 167.19 -0.000043 -0.01 167.18
405. D(C 33,C 28,C 27,C 26) 173.06 -0.000008 0.06 173.12
406. D(C 33,C 28,C 27,C 0) -6.90 -0.000038 0.17 -6.73
407. D(C 29,C 28,C 27,C 26) -0.61 -0.000039 0.04 -0.57
408. D(C 29,C 28,C 27,C 0) 179.43 -0.000069 0.14 179.58
409. D(C 30,C 29,C 28,C 33) 8.75 0.000016 -0.08 8.67
410. D(C 30,C 29,C 28,C 27) -177.66 0.000040 -0.06 -177.72
411. D(C 24,C 29,C 28,C 33) -172.13 -0.000008 -0.07 -172.20
412. D(C 24,C 29,C 28,C 27) 1.46 0.000016 -0.05 1.42
413. D(C 30,C 29,C 24,C 25) 177.98 -0.000006 0.04 178.02
414. D(C 30,C 29,C 24,C 23) -3.19 0.000007 0.06 -3.13
415. D(C 28,C 29,C 24,C 25) -1.14 0.000018 0.02 -1.12
416. D(C 28,C 29,C 24,C 23) 177.68 0.000032 0.05 177.73
417. D(C 42,C 30,C 29,C 28) -179.03 -0.000043 0.02 -179.01
418. D(C 42,C 30,C 29,C 24) 1.86 -0.000020 0.00 1.86
419. D(C 31,C 30,C 29,C 28) 5.21 -0.000020 0.05 5.26
420. D(C 31,C 30,C 29,C 24) -173.90 0.000004 0.03 -173.87
421. D(C 34,C 31,C 30,C 42) -1.63 0.000004 0.09 -1.55
422. D(C 34,C 31,C 30,C 29) 174.11 -0.000018 0.05 174.16
423. D(C 32,C 31,C 30,C 42) 179.51 0.000030 0.10 179.62
424. D(C 32,C 31,C 30,C 29) -4.74 0.000008 0.07 -4.67
425. D(C 33,C 32,C 31,C 34) 171.50 0.000043 -0.13 171.37
426. D(C 33,C 32,C 31,C 30) -9.65 0.000018 -0.15 -9.80
427. D(C 5,C 32,C 31,C 34) -6.02 -0.000031 -0.21 -6.24
428. D(C 5,C 32,C 31,C 30) 172.83 -0.000056 -0.23 172.60
429. D(C 33,C 32,C 5,C 6) -175.76 -0.000010 0.01 -175.74
430. D(C 33,C 32,C 5,C 4) 6.59 -0.000000 0.10 6.69
431. D(C 31,C 32,C 5,C 6) 1.75 0.000065 0.09 1.84
432. D(C 31,C 32,C 5,C 4) -175.90 0.000075 0.18 -175.72
433. D(H 70,C 33,C 32,C 5) 83.81 0.000005 0.17 83.99
434. D(C 28,C 33,C 32,C 31) 22.16 -0.000043 0.11 22.26
435. D(C 28,C 33,C 32,C 5) -160.31 0.000033 0.18 -160.13
436. D(C 2,C 33,C 32,C 5) -32.16 -0.000005 0.13 -32.04
437. D(H 70,C 33,C 28,C 29) 94.81 0.000048 0.01 94.81
438. D(H 70,C 33,C 28,C 27) -78.92 0.000026 -0.01 -78.93
439. D(C 32,C 33,C 28,C 29) -21.80 0.000012 0.01 -21.79
440. D(C 32,C 33,C 28,C 27) 164.47 -0.000010 -0.01 164.46
441. D(C 2,C 33,C 28,C 29) -149.48 0.000089 0.03 -149.46
442. D(C 2,C 33,C 28,C 27) 36.79 0.000067 0.01 36.80
443. D(H 70,C 33,C 2,H 45) -172.71 0.000044 -0.28 -172.99
444. D(H 70,C 33,C 2,C 3) -55.39 -0.000016 -0.22 -55.61
445. D(H 70,C 33,C 2,C 1) 68.41 0.000012 -0.21 68.20
446. D(C 32,C 33,C 2,H 45) -56.94 0.000066 -0.25 -57.19
447. D(C 32,C 33,C 2,C 3) 60.38 0.000006 -0.19 60.19
448. D(C 2,C 33,C 32,C 31) 150.30 -0.000081 0.05 150.35
449. D(C 32,C 33,C 2,C 1) -175.82 0.000033 -0.18 -176.00
450. D(C 28,C 33,C 2,H 45) 72.56 -0.000003 -0.29 72.27
451. D(C 28,C 33,C 2,C 3) -170.12 -0.000063 -0.23 -170.35
452. D(H 70,C 33,C 32,C 31) -93.72 -0.000071 0.10 -93.62
453. D(C 28,C 33,C 2,C 1) -46.32 -0.000035 -0.22 -46.54
454. D(C 36,C 34,C 31,C 32) -174.92 -0.000018 0.06 -174.87
455. D(C 36,C 34,C 31,C 30) 6.21 0.000006 0.07 6.28
456. D(C 35,C 34,C 31,C 32) 4.47 0.000001 0.05 4.52
457. D(C 35,C 34,C 31,C 30) -174.40 0.000025 0.06 -174.34
458. D(C 10,C 35,C 34,C 31) -178.22 0.000041 0.03 -178.18
459. D(C 6,C 35,C 34,C 36) -179.34 0.000019 0.23 -179.11
460. D(C 6,C 35,C 34,C 31) 1.26 -0.000000 0.24 1.51
461. D(C 34,C 35,C 10,C 11) 5.23 -0.000032 -0.08 5.14
462. D(C 34,C 35,C 10,C 9) -175.39 -0.000037 -0.09 -175.48
463. D(C 6,C 35,C 10,C 11) -174.24 0.000011 -0.30 -174.54
464. D(C 6,C 35,C 10,C 9) 5.15 0.000006 -0.31 4.84
465. D(C 34,C 35,C 6,C 7) 175.71 0.000022 -0.53 175.18
466. D(C 34,C 35,C 6,C 5) -5.57 0.000025 -0.37 -5.94
467. D(C 10,C 35,C 6,C 7) -4.83 -0.000022 -0.32 -5.14
468. D(C 10,C 35,C 34,C 36) 1.18 0.000060 0.02 1.20
469. D(C 10,C 35,C 6,C 5) 173.89 -0.000018 -0.16 173.73
470. D(C 41,C 36,C 34,C 35) 174.14 -0.000035 -0.17 173.97
471. D(C 41,C 36,C 34,C 31) -6.47 -0.000016 -0.18 -6.65
472. D(C 37,C 36,C 34,C 35) -6.35 -0.000022 -0.12 -6.46
473. D(C 37,C 36,C 34,C 31) 173.05 -0.000003 -0.13 172.92
474. D(C 38,C 37,C 36,C 34) -179.89 -0.000062 0.34 -179.54
475. D(C 11,C 37,C 36,C 41) -175.26 -0.000042 0.32 -174.94
476. D(C 11,C 37,C 36,C 34) 5.23 -0.000055 0.26 5.49
477. D(C 38,C 37,C 11,C 12) 1.42 0.000053 -0.52 0.90
478. D(C 38,C 37,C 11,C 10) -173.65 0.000097 -0.40 -174.05
479. D(C 36,C 37,C 11,C 12) 176.24 0.000049 -0.44 175.80
480. D(C 38,C 37,C 36,C 41) -0.37 -0.000049 0.40 0.03
481. D(C 36,C 37,C 11,C 10) 1.17 0.000093 -0.32 0.84
482. D(C 39,C 38,C 37,C 36) -6.85 0.000037 -0.67 -7.52
483. D(C 39,C 38,C 37,C 11) 167.98 0.000029 -0.59 167.39
484. D(C 14,C 38,C 37,C 36) 174.31 0.000035 -0.75 173.56
485. D(C 14,C 38,C 37,C 11) -10.86 0.000027 -0.67 -11.53
486. D(C 39,C 38,C 14,C 15) -5.84 0.000005 -0.40 -6.23
487. D(C 39,C 38,C 14,C 13) 170.07 -0.000056 -0.15 169.92
488. D(C 37,C 38,C 14,C 15) 173.01 0.000007 -0.32 172.69
489. D(C 37,C 38,C 14,C 13) -11.08 -0.000054 -0.07 -11.15
490. D(C 40,C 39,C 38,C 14) -170.94 -0.000002 0.48 -170.46
491. D(C 17,C 39,C 38,C 37) -169.75 -0.000004 0.27 -169.48
492. D(C 17,C 39,C 38,C 14) 9.11 -0.000003 0.35 9.46
493. D(C 40,C 39,C 17,C 18) -8.59 0.000010 -0.26 -8.85
494. D(C 40,C 39,C 17,C 16) 174.50 0.000006 -0.21 174.29
495. D(C 38,C 39,C 17,C 18) 171.36 0.000011 -0.12 171.24
496. D(C 40,C 39,C 38,C 37) 10.20 -0.000003 0.41 10.60
497. D(C 38,C 39,C 17,C 16) -5.55 0.000007 -0.08 -5.63
498. D(C 41,C 40,C 20,C 21) -5.23 -0.000004 0.20 -5.04
499. D(C 41,C 40,C 20,C 19) 170.82 0.000005 0.07 170.89
500. D(C 39,C 40,C 20,C 21) 177.65 -0.000014 0.43 178.07
501. D(C 39,C 40,C 20,C 19) -6.30 -0.000005 0.30 -6.00
502. D(C 41,C 40,C 39,C 38) -6.34 -0.000026 0.13 -6.21
503. D(C 41,C 40,C 39,C 17) 173.61 -0.000025 0.27 173.88
504. D(C 20,C 40,C 39,C 38) 170.79 -0.000016 -0.10 170.69
505. D(C 20,C 40,C 39,C 17) -9.26 -0.000015 0.04 -9.23
506. D(C 42,C 41,C 40,C 39) -179.25 0.000026 -0.34 -179.59
507. D(C 42,C 41,C 40,C 20) 3.62 0.000015 -0.11 3.51
508. D(C 36,C 41,C 40,C 39) -0.87 0.000018 -0.40 -1.27
509. D(C 36,C 41,C 40,C 20) -178.01 0.000007 -0.17 -178.18
510. D(C 42,C 41,C 36,C 37) -177.39 0.000009 0.07 -177.31
511. D(C 42,C 41,C 36,C 34) 2.13 0.000022 0.13 2.26
512. D(C 40,C 41,C 36,C 37) 4.23 0.000019 0.13 4.36
513. D(C 40,C 41,C 36,C 34) -176.25 0.000032 0.19 -176.07
514. D(C 30,C 42,C 41,C 36) 2.45 -0.000013 0.03 2.48
515. D(C 22,C 42,C 41,C 40) 1.12 -0.000013 -0.06 1.06
516. D(C 22,C 42,C 41,C 36) -177.26 -0.000003 -0.00 -177.26
517. D(C 41,C 42,C 30,C 31) -2.69 0.000002 -0.14 -2.83
518. D(C 41,C 42,C 30,C 29) -178.46 0.000024 -0.11 -178.57
519. D(C 22,C 42,C 30,C 31) 177.02 -0.000008 -0.11 176.91
520. D(C 22,C 42,C 30,C 29) 1.25 0.000014 -0.07 1.17
521. D(C 41,C 42,C 22,C 23) 176.67 -0.000005 0.12 176.79
522. D(C 41,C 42,C 22,C 21) -4.27 0.000001 0.15 -4.12
523. D(C 30,C 42,C 22,C 23) -3.04 0.000005 0.09 -2.96
524. D(C 30,C 42,C 41,C 40) -179.17 -0.000023 -0.02 -179.19
525. D(C 30,C 42,C 22,C 21) 176.02 0.000011 0.11 176.14
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 65 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.977961 -2.644641 4.464148
C 5.844684 -2.138243 3.239917
C 6.961486 -1.382903 2.581631
C 6.952382 -1.494301 1.062441
C 8.017204 -0.579219 0.461988
C 9.322551 -0.530662 1.221444
C 10.400338 0.141134 0.653733
C 10.253316 0.817936 -0.680278
C 11.260113 1.948071 -0.828115
C 12.670971 1.414551 -0.637756
C 12.812246 0.741464 0.700268
C 14.034366 0.659717 1.318786
C 15.272757 1.232066 0.677560
C 16.543895 0.545900 1.165365
C 16.588217 0.484020 2.660113
C 17.747516 0.651818 3.375826
C 17.750339 0.518974 4.767034
C 16.618258 0.122674 5.435426
C 16.572348 0.006643 6.930991
C 15.705612 -1.174466 7.354100
C 14.354846 -1.123057 6.700655
C 13.240706 -1.588475 7.323832
C 11.984907 -1.659123 6.661761
C 10.840821 -2.100905 7.308935
C 9.622928 -2.217754 6.635130
C 8.444767 -2.663459 7.279177
C 7.276088 -2.790464 6.590489
C 7.213957 -2.497824 5.211568
C 8.352707 -2.065337 4.556014
C 9.564228 -1.902939 5.247355
C 10.714450 -1.414430 4.582393
C 10.627934 -0.970890 3.215728
C 9.442982 -1.101807 2.492035
C 8.312572 -1.908256 3.064737
C 11.756208 -0.371519 2.608425
C 11.649572 0.176782 1.308148
C 12.996712 -0.329881 3.292588
C 14.144018 0.129400 2.631572
C 15.392958 0.157372 3.330294
C 15.432910 -0.122041 4.710562
C 14.275103 -0.650564 5.357778
C 13.075423 -0.764159 4.648911
C 11.915606 -1.280930 5.287621
H 5.159130 -3.154849 4.951627
H 4.910425 -2.204273 2.700726
H 6.868600 -0.320344 2.855966
H 5.973655 -1.219971 0.661829
H 7.146665 -2.532587 0.781661
H 7.615730 0.440256 0.427290
H 8.211085 -0.885679 -0.568899
H 9.246166 1.221885 -0.790351
H 10.403960 0.084833 -1.480943
H 11.163054 2.411826 -1.812102
H 11.058652 2.710581 -0.071817
H 12.899282 0.696328 -1.433462
H 13.378334 2.240768 -0.719207
H 15.325276 2.301441 0.914215
H 15.220543 1.132009 -0.407394
H 16.560546 -0.481032 0.781978
H 17.423529 1.060144 0.772659
H 18.665995 0.900872 2.863188
H 18.660093 0.713595 5.317471
H 16.140394 0.929635 7.335037
H 17.580421 -0.094299 7.337786
H 16.196654 -2.103710 7.041657
H 15.601134 -1.204124 8.440413
H 13.295922 -1.941055 8.344901
H 10.890997 -2.365443 8.356180
H 8.493340 -2.906076 8.331214
H 6.378603 -3.127207 7.090318
H 8.421543 -2.933306 2.661129
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.296709 -4.997647 8.436017
1 C 6.0000 0 12.011 11.044852 -4.040694 6.122555
2 C 6.0000 0 12.011 13.155302 -2.613307 4.878575
3 C 6.0000 0 12.011 13.138099 -2.823821 2.007723
4 C 6.0000 0 12.011 15.150321 -1.094566 0.873031
5 C 6.0000 0 12.011 17.617067 -1.002806 2.308194
6 C 6.0000 0 12.011 19.653791 0.266705 1.235377
7 C 6.0000 0 12.011 19.375959 1.545675 -1.285540
8 C 6.0000 0 12.011 21.278530 3.681321 -1.564911
9 C 6.0000 0 12.011 23.944664 2.673113 -1.205183
10 C 6.0000 0 12.011 24.211635 1.401163 1.323314
11 C 6.0000 0 12.011 26.521108 1.246685 2.492145
12 C 6.0000 0 12.011 28.861328 2.328267 1.280403
13 C 6.0000 0 12.011 31.263430 1.031601 2.202220
14 C 6.0000 0 12.011 31.347187 0.914664 5.026885
15 C 6.0000 0 12.011 33.537945 1.231758 6.379386
16 C 6.0000 0 12.011 33.543280 0.980719 9.008389
17 C 6.0000 0 12.011 31.403957 0.231821 10.271467
18 C 6.0000 0 12.011 31.317198 0.012554 13.097674
19 C 6.0000 0 12.011 29.679306 -2.219419 13.897236
20 C 6.0000 0 12.011 27.126728 -2.122269 12.662403
21 C 6.0000 0 12.011 25.021309 -3.001783 13.840037
22 C 6.0000 0 12.011 22.648192 -3.135288 12.588904
23 C 6.0000 0 12.011 20.486182 -3.970135 13.811885
24 C 6.0000 0 12.011 18.184699 -4.190947 12.538578
25 C 6.0000 0 12.011 15.958297 -5.033208 13.755651
26 C 6.0000 0 12.011 13.749813 -5.273212 12.454219
27 C 6.0000 0 12.011 13.632403 -4.720204 9.848437
28 C 6.0000 0 12.011 15.784329 -3.902921 8.609619
29 C 6.0000 0 12.011 18.073771 -3.596033 9.916064
30 C 6.0000 0 12.011 20.247376 -2.672886 8.659467
31 C 6.0000 0 12.011 20.083884 -1.834715 6.076845
32 C 6.0000 0 12.011 17.844649 -2.082113 4.709264
33 C 6.0000 0 12.011 15.708485 -3.606081 5.791513
34 C 6.0000 0 12.011 22.216014 -0.702069 4.929209
35 C 6.0000 0 12.011 22.014500 0.334070 2.472041
36 C 6.0000 0 12.011 24.560226 -0.623385 6.222090
37 C 6.0000 0 12.011 26.728321 0.244531 4.972951
38 C 6.0000 0 12.011 29.088474 0.297390 6.293343
39 C 6.0000 0 12.011 29.163973 -0.230624 8.901672
40 C 6.0000 0 12.011 26.976036 -1.229387 10.124734
41 C 6.0000 0 12.011 24.708969 -1.444052 8.785169
42 C 6.0000 0 12.011 22.517231 -2.420608 9.992155
43 H 1.0000 0 1.008 9.749342 -5.961801 9.357218
44 H 1.0000 0 1.008 9.279358 -4.165473 5.103632
45 H 1.0000 0 1.008 12.979773 -0.605363 5.396994
46 H 1.0000 0 1.008 11.288572 -2.305412 1.250675
47 H 1.0000 0 1.008 13.505239 -4.785896 1.477125
48 H 1.0000 0 1.008 14.391645 0.831964 0.807460
49 H 1.0000 0 1.008 15.516702 -1.673691 -1.075064
50 H 1.0000 0 1.008 17.472721 2.309028 -1.493547
51 H 1.0000 0 1.008 19.660635 0.160312 -2.798577
52 H 1.0000 0 1.008 21.095114 4.557691 -3.424377
53 H 1.0000 0 1.008 20.897823 5.122255 -0.135714
54 H 1.0000 0 1.008 24.376111 1.315870 -2.708851
55 H 1.0000 0 1.008 25.281386 4.234437 -1.359104
56 H 1.0000 0 1.008 28.960574 4.349093 1.727616
57 H 1.0000 0 1.008 28.762657 2.139187 -0.769864
58 H 1.0000 0 1.008 31.294897 -0.909019 1.477725
59 H 1.0000 0 1.008 32.925698 2.003382 1.460115
60 H 1.0000 0 1.008 35.273619 1.702401 5.410641
61 H 1.0000 0 1.008 35.262466 1.348500 10.048565
62 H 1.0000 0 1.008 30.500924 1.756756 13.861212
63 H 1.0000 0 1.008 33.222181 -0.178199 13.866406
64 H 1.0000 0 1.008 30.607241 -3.975436 13.306803
65 H 1.0000 0 1.008 29.481870 -2.275465 15.950070
66 H 1.0000 0 1.008 25.125651 -3.668062 15.769577
67 H 1.0000 0 1.008 20.581001 -4.470040 15.790892
68 H 1.0000 0 1.008 16.050087 -5.491688 15.743712
69 H 1.0000 0 1.008 12.053813 -5.909565 13.398760
70 H 1.0000 0 1.008 15.914411 -5.543146 5.028805
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:05.371
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.71193163080304
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5170299 -0.108517E+03 0.491E-02 1.50 0.0 T
2 -108.5170302 -0.334139E-06 0.290E-02 1.50 1.0 T
3 -108.5170292 0.960431E-06 0.369E-03 1.50 3.2 T
4 -108.5170304 -0.115667E-05 0.823E-04 1.50 14.4 T
5 -108.5170304 -0.691973E-08 0.506E-04 1.50 23.4 T
6 -108.5170304 -0.851482E-08 0.215E-04 1.50 55.3 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6501299 -17.6909
... ... ... ...
94 2.0000 -0.3842312 -10.4555
95 2.0000 -0.3828282 -10.4173
96 2.0000 -0.3815274 -10.3819
97 2.0000 -0.3745201 -10.1912
98 2.0000 -0.3672517 -9.9934
99 2.0000 -0.3631400 -9.8815
100 2.0000 -0.3346490 -9.1063 (HOMO)
101 -0.2793892 -7.6026 (LUMO)
102 -0.2451822 -6.6717
103 -0.2396710 -6.5218
104 -0.2283087 -6.2126
105 -0.2187855 -5.9535
... ... ...
200 0.7626113 20.7517
-------------------------------------------------------------
HL-Gap 0.0552598 Eh 1.5037 eV
Fermi-level -0.3070191 Eh -8.3544 eV
SCC (total) 0 d, 0 h, 0 min, 0.138 sec
SCC setup ... 0 min, 0.001 sec ( 0.459%)
Dispersion ... 0 min, 0.002 sec ( 1.111%)
classical contributions ... 0 min, 0.000 sec ( 0.275%)
integral evaluation ... 0 min, 0.021 sec ( 15.027%)
iterations ... 0 min, 0.038 sec ( 27.577%)
molecular gradient ... 0 min, 0.076 sec ( 54.740%)
printout ... 0 min, 0.001 sec ( 0.800%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.584568893167 Eh ::
:: gradient norm 0.001514142574 Eh/a0 ::
:: HOMO-LUMO gap 1.503695122352 eV ::
::.................................................::
:: SCC energy -108.517030401812 Eh ::
:: -> isotropic ES 0.005508888015 Eh ::
:: -> anisotropic ES 0.011816082276 Eh ::
:: -> anisotropic XC 0.046771299383 Eh ::
:: -> dispersion -0.113173490618 Eh ::
:: repulsion energy 1.932701937358 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.584568893167 Eh |
| GRADIENT NORM 0.001514142574 Eh/α |
| HOMO-LUMO GAP 1.503695122352 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:05.539
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.168 sec
* cpu-time: 0 d, 0 h, 0 min, 0.167 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.139 sec
* cpu-time: 0 d, 0 h, 0 min, 0.138 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.584568893170
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.584568893 Eh
Current gradient norm .... 0.001514143 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 .... 0.999416299
Lowest eigenvalues of augmented Hessian:
-0.000019453 0.002690582 0.006706978 0.014130130 0.015341311
Length of the computed step .... 0.034182245
The final length of the internal step .... 0.034182245
Converting the step to cartesian space:
Initial RMS(Int)= 0.0014918355
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0068976215 RMS(Int)= 0.0014905389
Iter 1: RMS(Cart)= 0.0000163905 RMS(Int)= 0.0000064377
Iter 2: RMS(Cart)= 0.0000000930 RMS(Int)= 0.0000000431
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000874377 0.0000050000 NO
RMS gradient 0.0000447342 0.0001000000 YES
MAX gradient 0.0002283373 0.0003000000 YES
RMS step 0.0014918355 0.0020000000 YES
MAX step 0.0087318916 0.0040000000 NO
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.08
Max(Dihed) 0.50 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) 1.3315 -0.000016 0.0000 1.3316
2. B(C 2,C 1) 1.5004 -0.000001 0.0000 1.5004
3. B(C 3,C 2) 1.5233 0.000011 0.0000 1.5233
4. B(C 4,C 3) 1.5270 0.000080 -0.0001 1.5270
5. B(C 5,C 4) 1.5110 -0.000034 0.0000 1.5110
6. B(C 6,C 5) 1.3911 0.000086 -0.0001 1.3910
7. B(C 7,C 6) 1.5031 -0.000019 -0.0000 1.5031
8. B(C 8,C 7) 1.5208 0.000013 -0.0000 1.5207
9. B(C 9,C 8) 1.5203 0.000058 -0.0000 1.5203
10. B(C 10,C 9) 1.5044 -0.000005 0.0001 1.5045
11. B(C 11,C 10) 1.3722 -0.000029 0.0001 1.3722
12. B(C 12,C 11) 1.5074 -0.000114 0.0001 1.5076
13. B(C 13,C 12) 1.5247 -0.000139 0.0002 1.5249
14. B(C 14,C 13) 1.4967 -0.000009 0.0001 1.4968
15. B(C 15,C 14) 1.3727 -0.000041 0.0000 1.3727
16. B(C 16,C 15) 1.3975 0.000081 -0.0001 1.3975
17. B(C 17,C 16) 1.3731 0.000052 -0.0000 1.3731
18. B(C 18,C 17) 1.5008 0.000008 -0.0000 1.5007
19. B(C 19,C 18) 1.5249 0.000049 -0.0001 1.5248
20. B(C 20,C 19) 1.5014 0.000027 -0.0000 1.5014
21. B(C 21,C 20) 1.3588 0.000017 0.0000 1.3588
22. B(C 22,C 21) 1.4214 0.000036 -0.0001 1.4213
23. B(C 23,C 22) 1.3867 -0.000011 0.0001 1.3868
24. B(C 24,C 23) 1.3968 0.000010 0.0000 1.3968
25. B(C 25,C 24) 1.4147 0.000015 0.0000 1.4148
26. B(C 26,C 25) 1.3624 0.000006 0.0000 1.3625
27. B(C 27,C 26) 1.4110 -0.000025 0.0000 1.4110
28. B(C 27,C 0) 1.4519 0.000032 0.0000 1.4519
29. B(C 28,C 27) 1.3833 0.000044 -0.0001 1.3833
30. B(C 29,C 28) 1.4043 -0.000013 0.0000 1.4043
31. B(C 29,C 24) 1.4242 -0.000026 -0.0000 1.4242
32. B(C 30,C 29) 1.4156 0.000028 -0.0000 1.4155
33. B(C 31,C 30) 1.4394 -0.000068 0.0000 1.4394
34. B(C 32,C 31) 1.3946 -0.000000 -0.0001 1.3945
35. B(C 32,C 5) 1.3983 -0.000116 0.0000 1.3983
36. B(C 33,C 32) 1.5021 0.000005 -0.0001 1.5019
37. B(C 33,C 28) 1.5001 -0.000074 -0.0000 1.5001
38. B(C 33,C 2) 1.5280 0.000015 -0.0001 1.5279
39. B(C 34,C 31) 1.4146 0.000090 -0.0001 1.4145
40. B(C 35,C 34) 1.4152 -0.000008 -0.0000 1.4151
41. B(C 35,C 10) 1.4284 0.000007 -0.0000 1.4283
42. B(C 35,C 6) 1.4107 -0.000228 0.0002 1.4109
43. B(C 36,C 34) 1.4173 -0.000044 0.0000 1.4173
44. B(C 37,C 36) 1.4015 -0.000030 0.0000 1.4015
45. B(C 37,C 11) 1.4201 -0.000153 0.0002 1.4203
46. B(C 38,C 37) 1.4314 -0.000067 0.0001 1.4315
47. B(C 38,C 14) 1.4087 0.000091 -0.0000 1.4087
48. B(C 39,C 38) 1.4088 -0.000068 0.0001 1.4089
49. B(C 39,C 17) 1.4108 0.000009 -0.0000 1.4108
50. B(C 40,C 39) 1.4278 0.000029 0.0000 1.4279
51. B(C 40,C 20) 1.4258 -0.000008 0.0000 1.4258
52. B(C 41,C 40) 1.3981 0.000085 -0.0001 1.3980
53. B(C 41,C 36) 1.4263 -0.000035 0.0001 1.4264
54. B(C 42,C 41) 1.4213 -0.000043 0.0001 1.4214
55. B(C 42,C 30) 1.3993 0.000039 -0.0001 1.3992
56. B(C 42,C 22) 1.4269 -0.000004 -0.0000 1.4269
57. B(H 43,C 0) 1.0809 -0.000000 0.0000 1.0809
58. B(H 44,C 1) 1.0807 0.000002 -0.0000 1.0807
59. B(H 45,C 2) 1.1013 0.000000 -0.0000 1.1013
60. B(H 46,C 3) 1.0925 -0.000014 0.0000 1.0926
61. B(H 47,C 3) 1.0930 0.000014 -0.0000 1.0930
62. B(H 48,C 4) 1.0962 -0.000003 0.0001 1.0963
63. B(H 49,C 4) 1.0928 -0.000018 0.0000 1.0928
64. B(H 50,C 7) 1.0907 0.000007 -0.0000 1.0907
65. B(H 51,C 7) 1.0960 0.000015 -0.0000 1.0960
66. B(H 52,C 8) 1.0921 -0.000001 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 0.000003 -0.0000 1.0927
68. B(H 54,C 9) 1.0960 -0.000006 0.0000 1.0960
69. B(H 55,C 9) 1.0907 0.000013 -0.0000 1.0907
70. B(H 56,C 12) 1.0965 -0.000013 0.0000 1.0965
71. B(H 57,C 12) 1.0908 0.000099 -0.0002 1.0906
72. B(H 58,C 13) 1.0963 0.000002 -0.0000 1.0963
73. B(H 59,C 13) 1.0920 0.000046 -0.0001 1.0919
74. B(H 60,C 15) 1.0809 -0.000000 -0.0000 1.0809
75. B(H 61,C 16) 1.0810 -0.000002 0.0000 1.0810
76. B(H 62,C 18) 1.0962 -0.000009 0.0000 1.0963
77. B(H 63,C 18) 1.0917 -0.000004 0.0000 1.0917
78. B(H 64,C 19) 1.0965 -0.000005 0.0000 1.0965
79. B(H 65,C 19) 1.0917 -0.000009 0.0000 1.0917
80. B(H 66,C 21) 1.0816 -0.000003 0.0000 1.0816
81. B(H 67,C 23) 1.0813 0.000004 -0.0000 1.0813
82. B(H 68,C 25) 1.0807 -0.000003 0.0000 1.0807
83. B(H 69,C 26) 1.0811 0.000006 -0.0000 1.0811
84. B(H 70,C 33) 1.1070 -0.000018 0.0001 1.1071
85. A(C 1,C 0,C 27) 121.34 -0.000015 0.01 121.34
86. A(C 27,C 0,H 43) 117.42 0.000020 -0.00 117.41
87. A(C 1,C 0,H 43) 121.22 -0.000005 -0.00 121.22
88. A(C 0,C 1,C 2) 121.36 0.000027 -0.01 121.34
89. A(C 0,C 1,H 44) 121.47 0.000006 0.00 121.47
90. A(C 2,C 1,H 44) 117.09 -0.000033 0.01 117.10
91. A(C 33,C 2,H 45) 109.12 -0.000014 0.01 109.13
92. A(C 3,C 2,C 33) 107.18 0.000039 -0.02 107.17
93. A(C 1,C 2,H 45) 108.28 0.000043 -0.02 108.26
94. A(C 1,C 2,C 33) 110.26 -0.000038 -0.02 110.25
95. A(C 1,C 2,C 3) 113.35 0.000008 0.03 113.38
96. A(C 3,C 2,H 45) 108.57 -0.000041 0.01 108.58
97. A(C 2,C 3,C 4) 110.13 0.000016 -0.02 110.11
98. A(C 4,C 3,H 46) 109.27 0.000005 -0.01 109.26
99. A(C 2,C 3,H 47) 108.94 -0.000052 0.01 108.95
100. A(C 4,C 3,H 47) 110.14 0.000005 0.01 110.15
101. A(C 2,C 3,H 46) 110.65 0.000012 0.02 110.67
102. A(H 46,C 3,H 47) 107.67 0.000013 -0.00 107.67
103. A(C 3,C 4,H 48) 108.32 -0.000040 0.01 108.33
104. A(C 3,C 4,H 49) 109.06 0.000140 -0.01 109.05
105. A(C 5,C 4,H 48) 107.60 0.000063 -0.02 107.59
106. A(C 3,C 4,C 5) 115.09 -0.000103 -0.01 115.08
107. A(H 48,C 4,H 49) 107.21 0.000007 -0.01 107.20
108. A(C 5,C 4,H 49) 109.26 -0.000062 0.04 109.30
109. A(C 4,C 5,C 6) 118.67 -0.000100 0.04 118.71
110. A(C 4,C 5,C 32) 121.20 0.000135 -0.04 121.16
111. A(C 6,C 5,C 32) 120.09 -0.000035 -0.00 120.09
112. A(C 7,C 6,C 35) 119.14 0.000087 -0.04 119.10
113. A(C 5,C 6,C 35) 120.60 0.000065 -0.01 120.59
114. A(C 5,C 6,C 7) 120.26 -0.000152 0.04 120.29
115. A(C 6,C 7,H 51) 109.50 0.000051 -0.00 109.49
116. A(C 8,C 7,H 50) 109.04 0.000053 0.02 109.06
117. A(C 6,C 7,H 50) 110.28 0.000006 0.02 110.30
118. A(C 6,C 7,C 8) 110.86 -0.000083 -0.04 110.82
119. A(H 50,C 7,H 51) 107.51 -0.000003 0.00 107.52
120. A(C 8,C 7,H 51) 109.58 -0.000022 -0.00 109.58
121. A(C 7,C 8,C 9) 109.96 0.000084 -0.04 109.92
122. A(C 9,C 8,H 52) 110.14 0.000006 0.01 110.15
123. A(C 7,C 8,H 52) 110.14 -0.000051 0.02 110.16
124. A(C 9,C 8,H 53) 109.23 -0.000071 0.02 109.24
125. A(H 52,C 8,H 53) 108.11 0.000039 -0.01 108.11
126. A(C 7,C 8,H 53) 109.22 -0.000009 0.00 109.23
127. A(C 8,C 9,H 55) 109.07 0.000049 0.00 109.07
128. A(C 10,C 9,H 55) 110.15 -0.000004 0.01 110.16
129. A(C 8,C 9,C 10) 110.82 -0.000073 0.00 110.83
130. A(C 10,C 9,H 54) 109.45 0.000025 -0.00 109.44
131. A(C 8,C 9,H 54) 109.41 0.000003 -0.00 109.41
132. A(H 54,C 9,H 55) 107.88 0.000001 -0.01 107.88
133. A(C 11,C 10,C 35) 120.64 -0.000044 -0.00 120.64
134. A(C 9,C 10,C 35) 118.62 -0.000008 -0.01 118.60
135. A(C 9,C 10,C 11) 120.74 0.000053 0.01 120.76
136. A(C 10,C 11,C 37) 120.51 0.000094 0.00 120.52
137. A(C 12,C 11,C 37) 118.14 0.000080 -0.04 118.10
138. A(C 10,C 11,C 12) 121.15 -0.000177 0.04 121.20
139. A(H 56,C 12,H 57) 107.84 -0.000049 0.02 107.87
140. A(C 13,C 12,H 57) 108.47 0.000003 0.06 108.54
141. A(C 11,C 12,C 13) 112.21 -0.000093 -0.02 112.19
142. A(C 11,C 12,H 57) 110.42 -0.000044 0.06 110.49
143. A(C 13,C 12,H 56) 109.26 0.000034 -0.05 109.21
144. A(C 11,C 12,H 56) 108.53 0.000150 -0.08 108.45
145. A(C 12,C 13,C 14) 111.27 0.000070 -0.04 111.23
146. A(H 58,C 13,H 59) 107.65 -0.000006 0.02 107.67
147. A(C 12,C 13,H 59) 110.16 -0.000126 0.05 110.21
148. A(C 14,C 13,H 59) 110.78 0.000043 -0.00 110.78
149. A(C 14,C 13,H 58) 108.06 -0.000015 -0.01 108.05
150. A(C 12,C 13,H 58) 108.81 0.000034 -0.02 108.79
151. A(C 13,C 14,C 15) 122.73 0.000129 -0.01 122.72
152. A(C 15,C 14,C 38) 119.79 -0.000008 0.00 119.79
153. A(C 13,C 14,C 38) 117.36 -0.000124 0.02 117.38
154. A(C 14,C 15,C 16) 120.60 -0.000030 0.00 120.61
155. A(C 16,C 15,H 60) 119.49 0.000005 0.00 119.49
156. A(C 14,C 15,H 60) 119.90 0.000025 -0.00 119.90
157. A(C 15,C 16,H 61) 119.44 -0.000002 -0.00 119.44
158. A(C 17,C 16,H 61) 119.87 -0.000009 0.00 119.87
159. A(C 15,C 16,C 17) 120.69 0.000011 0.00 120.69
160. A(C 18,C 17,C 39) 118.22 -0.000013 0.01 118.23
161. A(C 16,C 17,C 39) 119.52 -0.000002 0.00 119.52
162. A(C 16,C 17,C 18) 122.18 0.000015 -0.01 122.17
163. A(C 19,C 18,H 62) 109.02 -0.000016 -0.00 109.02
164. A(C 19,C 18,H 63) 110.48 0.000006 -0.00 110.47
165. A(H 62,C 18,H 63) 107.72 0.000007 -0.01 107.71
166. A(C 17,C 18,H 63) 110.50 -0.000012 0.00 110.50
167. A(C 17,C 18,H 62) 108.32 0.000021 -0.01 108.30
168. A(C 17,C 18,C 19) 110.72 -0.000005 0.02 110.74
169. A(C 20,C 19,H 65) 110.36 -0.000008 -0.00 110.36
170. A(C 20,C 19,H 64) 107.93 0.000018 -0.01 107.93
171. A(C 18,C 19,C 20) 111.35 0.000005 0.01 111.37
172. A(C 18,C 19,H 64) 108.83 -0.000032 0.01 108.85
173. A(H 64,C 19,H 65) 107.66 0.000011 -0.01 107.65
174. A(C 18,C 19,H 65) 110.58 0.000006 -0.01 110.57
175. A(C 19,C 20,C 21) 121.76 0.000016 -0.01 121.75
176. A(C 21,C 20,C 40) 119.97 0.000008 0.00 119.97
177. A(C 19,C 20,C 40) 118.14 -0.000023 0.01 118.15
178. A(C 20,C 21,C 22) 121.86 0.000001 0.00 121.86
179. A(C 22,C 21,H 66) 117.94 0.000002 0.00 117.94
180. A(C 20,C 21,H 66) 120.18 -0.000003 -0.00 120.18
181. A(C 21,C 22,C 23) 121.83 0.000012 0.01 121.83
182. A(C 23,C 22,C 42) 119.59 0.000003 -0.00 119.59
183. A(C 21,C 22,C 42) 118.57 -0.000015 -0.00 118.57
184. A(C 22,C 23,C 24) 121.39 0.000025 -0.00 121.39
185. A(C 24,C 23,H 67) 119.16 -0.000015 0.00 119.16
186. A(C 22,C 23,H 67) 119.45 -0.000010 0.00 119.45
187. A(C 23,C 24,C 29) 119.18 -0.000008 -0.00 119.17
188. A(C 23,C 24,C 25) 122.20 0.000043 0.00 122.20
189. A(C 25,C 24,C 29) 118.61 -0.000035 -0.00 118.61
190. A(C 24,C 25,C 26) 120.90 -0.000025 0.01 120.91
191. A(C 26,C 25,H 68) 120.64 0.000005 -0.00 120.64
192. A(C 24,C 25,H 68) 118.45 0.000021 -0.00 118.45
193. A(C 25,C 26,C 27) 120.83 0.000046 -0.00 120.82
194. A(C 27,C 26,H 69) 118.68 -0.000011 0.00 118.68
195. A(C 25,C 26,H 69) 120.49 -0.000036 0.00 120.50
196. A(C 26,C 27,C 28) 119.45 -0.000007 -0.01 119.45
197. A(C 0,C 27,C 28) 119.24 -0.000017 -0.01 119.23
198. A(C 0,C 27,C 26) 121.31 0.000025 0.01 121.32
199. A(C 29,C 28,C 33) 120.03 0.000078 -0.03 120.00
200. A(C 27,C 28,C 33) 118.81 -0.000013 0.01 118.81
201. A(C 27,C 28,C 29) 120.87 -0.000062 0.01 120.88
202. A(C 28,C 29,C 30) 120.64 -0.000074 0.01 120.65
203. A(C 24,C 29,C 30) 120.03 -0.000010 0.00 120.04
204. A(C 24,C 29,C 28) 119.32 0.000083 -0.01 119.31
205. A(C 31,C 30,C 42) 120.05 -0.000045 0.00 120.05
206. A(C 29,C 30,C 42) 119.58 0.000020 0.00 119.58
207. A(C 29,C 30,C 31) 120.23 0.000023 0.00 120.23
208. A(C 32,C 31,C 34) 119.65 -0.000046 0.01 119.66
209. A(C 30,C 31,C 34) 119.36 0.000028 0.00 119.36
210. A(C 30,C 31,C 32) 120.99 0.000017 -0.01 120.97
211. A(C 31,C 32,C 33) 119.47 -0.000011 -0.00 119.47
212. A(C 5,C 32,C 33) 120.06 -0.000010 0.01 120.07
213. A(C 5,C 32,C 31) 120.42 0.000024 -0.00 120.42
214. A(C 28,C 33,C 32) 114.53 -0.000024 0.00 114.53
215. A(C 2,C 33,C 32) 111.12 -0.000059 0.03 111.15
216. A(C 2,C 33,C 28) 111.96 0.000021 0.01 111.97
217. A(C 32,C 33,H 70) 106.50 0.000026 -0.02 106.48
218. A(C 28,C 33,H 70) 105.24 0.000015 -0.02 105.22
219. A(C 2,C 33,H 70) 106.87 0.000030 -0.01 106.86
220. A(C 35,C 34,C 36) 119.88 0.000001 0.00 119.88
221. A(C 31,C 34,C 36) 120.22 -0.000001 -0.00 120.22
222. A(C 31,C 34,C 35) 119.90 -0.000001 -0.00 119.90
223. A(C 10,C 35,C 34) 118.87 -0.000030 0.01 118.89
224. A(C 6,C 35,C 34) 118.89 -0.000009 -0.01 118.88
225. A(C 6,C 35,C 10) 122.23 0.000039 0.00 122.23
226. A(C 37,C 36,C 41) 120.21 0.000015 0.00 120.21
227. A(C 34,C 36,C 41) 119.89 -0.000046 0.01 119.90
228. A(C 34,C 36,C 37) 119.90 0.000031 -0.01 119.89
229. A(C 36,C 37,C 38) 119.37 0.000045 -0.01 119.36
230. A(C 11,C 37,C 38) 120.75 0.000008 -0.00 120.75
231. A(C 11,C 37,C 36) 119.68 -0.000053 0.01 119.70
232. A(C 37,C 38,C 39) 119.94 -0.000016 0.00 119.95
233. A(C 14,C 38,C 39) 119.21 0.000042 -0.00 119.21
234. A(C 14,C 38,C 37) 120.84 -0.000026 -0.00 120.84
235. A(C 38,C 39,C 40) 119.64 0.000009 0.00 119.64
236. A(C 17,C 39,C 40) 120.84 0.000006 -0.00 120.84
237. A(C 17,C 39,C 38) 119.52 -0.000015 -0.00 119.52
238. A(C 39,C 40,C 41) 119.74 -0.000000 -0.00 119.74
239. A(C 20,C 40,C 41) 119.91 -0.000016 -0.00 119.90
240. A(C 20,C 40,C 39) 120.28 0.000016 0.00 120.28
241. A(C 40,C 41,C 42) 120.13 -0.000006 -0.00 120.12
242. A(C 36,C 41,C 42) 119.54 0.000062 -0.01 119.53
243. A(C 36,C 41,C 40) 120.32 -0.000056 0.01 120.32
244. A(C 30,C 42,C 41) 120.58 -0.000001 0.00 120.58
245. A(C 22,C 42,C 41) 119.31 0.000029 0.00 119.31
246. A(C 22,C 42,C 30) 120.12 -0.000029 -0.00 120.12
247. D(C 2,C 1,C 0,C 27) -0.52 0.000037 -0.09 -0.61
248. D(H 44,C 1,C 0,C 27) -176.98 0.000038 -0.07 -177.05
249. D(H 44,C 1,C 0,H 43) 1.12 0.000003 -0.01 1.11
250. D(C 2,C 1,C 0,H 43) 177.58 0.000002 -0.02 177.55
251. D(C 3,C 2,C 1,H 44) -32.73 0.000011 0.05 -32.67
252. D(C 33,C 2,C 1,C 0) 30.51 -0.000019 0.08 30.59
253. D(C 33,C 2,C 1,H 44) -152.89 -0.000018 0.07 -152.82
254. D(H 45,C 2,C 1,H 44) 87.80 -0.000005 0.07 87.87
255. D(H 45,C 2,C 1,C 0) -88.81 -0.000005 0.09 -88.72
256. D(C 3,C 2,C 1,C 0) 150.67 0.000010 0.07 150.74
257. D(H 46,C 3,C 2,C 33) 174.71 -0.000023 -0.01 174.69
258. D(C 4,C 3,C 2,C 33) -64.38 0.000002 -0.02 -64.40
259. D(C 4,C 3,C 2,C 1) 173.73 0.000017 -0.01 173.72
260. D(H 47,C 3,C 2,C 33) 56.52 -0.000014 -0.03 56.49
261. D(H 46,C 3,C 2,C 1) 52.81 -0.000008 0.00 52.81
262. D(H 47,C 3,C 2,H 45) 174.27 -0.000031 -0.02 174.25
263. D(C 4,C 3,C 2,H 45) 53.37 -0.000015 -0.01 53.36
264. D(H 47,C 3,C 2,C 1) -65.37 0.000001 -0.01 -65.39
265. D(H 46,C 3,C 2,H 45) -67.55 -0.000040 -0.00 -67.55
266. D(H 48,C 4,C 3,C 2) -80.80 -0.000070 0.18 -80.62
267. D(C 5,C 4,C 3,C 2) 39.65 -0.000086 0.16 39.81
268. D(H 48,C 4,C 3,H 47) 159.02 -0.000019 0.19 159.20
269. D(H 49,C 4,C 3,C 2) 162.82 -0.000132 0.20 163.02
270. D(H 49,C 4,C 3,H 46) -75.44 -0.000103 0.20 -75.24
271. D(H 49,C 4,C 3,H 47) 42.65 -0.000081 0.20 42.85
272. D(C 5,C 4,C 3,H 46) 161.39 -0.000058 0.16 161.55
273. D(C 5,C 4,C 3,H 47) -80.53 -0.000035 0.16 -80.37
274. D(H 48,C 4,C 3,H 46) 40.94 -0.000042 0.18 41.12
275. D(C 6,C 5,C 4,H 48) -67.25 0.000004 -0.13 -67.39
276. D(C 6,C 5,C 4,H 49) 48.83 0.000014 -0.13 48.70
277. D(C 6,C 5,C 4,C 3) 171.90 0.000076 -0.12 171.78
278. D(C 32,C 5,C 4,H 48) 110.35 -0.000006 -0.20 110.15
279. D(C 32,C 5,C 4,H 49) -133.56 0.000003 -0.20 -133.76
280. D(C 32,C 5,C 4,C 3) -10.50 0.000065 -0.19 -10.68
281. D(C 35,C 6,C 5,C 4) -178.04 -0.000034 -0.03 -178.07
282. D(C 35,C 6,C 5,C 32) 4.33 -0.000028 0.03 4.36
283. D(C 7,C 6,C 5,C 4) 0.83 -0.000022 -0.02 0.81
284. D(C 7,C 6,C 5,C 32) -176.80 -0.000016 0.04 -176.76
285. D(H 51,C 7,C 6,C 35) 94.99 0.000059 -0.21 94.78
286. D(H 50,C 7,C 6,C 5) 34.21 0.000078 -0.21 34.01
287. D(C 8,C 7,C 6,C 35) -26.03 0.000105 -0.18 -26.21
288. D(C 8,C 7,C 6,C 5) 155.08 0.000094 -0.19 154.89
289. D(H 51,C 7,C 6,C 5) -83.90 0.000048 -0.22 -84.12
290. D(H 50,C 7,C 6,C 35) -146.90 0.000090 -0.20 -147.10
291. D(H 53,C 8,C 7,H 51) 175.94 -0.000025 0.17 176.10
292. D(H 53,C 8,C 7,H 50) 58.51 -0.000040 0.15 58.66
293. D(H 52,C 8,C 7,H 51) 57.34 -0.000038 0.16 57.50
294. D(H 52,C 8,C 7,C 6) 178.31 -0.000042 0.13 178.44
295. D(H 52,C 8,C 7,H 50) -60.08 -0.000052 0.14 -59.94
296. D(C 9,C 8,C 7,H 51) -64.22 -0.000066 0.16 -64.05
297. D(H 53,C 8,C 7,C 6) -63.09 -0.000029 0.14 -62.96
298. D(C 9,C 8,C 7,H 50) 178.36 -0.000081 0.15 178.50
299. D(C 9,C 8,C 7,C 6) 56.75 -0.000071 0.13 56.89
300. D(H 55,C 9,C 8,H 53) -58.60 0.000023 -0.05 -58.65
301. D(H 55,C 9,C 8,C 7) -178.45 0.000026 -0.04 -178.48
302. D(H 55,C 9,C 8,H 52) 59.99 0.000032 -0.04 59.95
303. D(H 54,C 9,C 8,H 52) -57.80 0.000000 -0.03 -57.83
304. D(H 54,C 9,C 8,H 53) -176.40 -0.000009 -0.04 -176.43
305. D(C 10,C 9,C 8,H 53) 62.82 0.000004 -0.03 62.79
306. D(H 54,C 9,C 8,C 7) 63.76 -0.000005 -0.02 63.73
307. D(C 10,C 9,C 8,H 52) -178.59 0.000013 -0.02 -178.61
308. D(C 10,C 9,C 8,C 7) -57.03 0.000008 -0.02 -57.04
309. D(C 11,C 10,C 9,C 8) -154.02 -0.000015 0.01 -154.00
310. D(C 11,C 10,C 9,H 54) 85.22 0.000012 0.02 85.24
311. D(C 35,C 10,C 9,H 55) 147.39 0.000009 -0.03 147.36
312. D(C 35,C 10,C 9,C 8) 26.60 -0.000003 -0.04 26.56
313. D(C 11,C 10,C 9,H 55) -33.23 -0.000003 0.03 -33.21
314. D(C 35,C 10,C 9,H 54) -94.16 0.000024 -0.04 -94.20
315. D(C 37,C 11,C 10,C 35) -6.19 -0.000049 0.15 -6.04
316. D(C 37,C 11,C 10,C 9) 174.44 -0.000037 0.09 174.53
317. D(C 12,C 11,C 10,C 35) 179.01 -0.000008 0.10 179.11
318. D(C 12,C 11,C 10,C 9) -0.36 0.000004 0.04 -0.32
319. D(H 57,C 12,C 11,C 37) 151.23 -0.000097 0.42 151.65
320. D(H 57,C 12,C 11,C 10) -33.85 -0.000136 0.48 -33.37
321. D(H 56,C 12,C 11,C 37) -90.76 -0.000092 0.44 -90.32
322. D(H 56,C 12,C 11,C 10) 84.16 -0.000131 0.50 84.66
323. D(C 13,C 12,C 11,C 37) 30.08 -0.000007 0.30 30.39
324. D(C 13,C 12,C 11,C 10) -155.00 -0.000046 0.36 -154.63
325. D(H 59,C 13,C 12,H 56) -52.95 0.000034 -0.25 -53.20
326. D(H 58,C 13,C 12,H 57) -53.41 0.000056 -0.26 -53.67
327. D(H 58,C 13,C 12,H 56) -170.73 0.000094 -0.30 -171.03
328. D(H 58,C 13,C 12,C 11) 68.85 -0.000058 -0.14 68.70
329. D(H 59,C 13,C 12,C 11) -173.37 -0.000118 -0.10 -173.47
330. D(C 14,C 13,C 12,H 57) -172.37 0.000011 -0.22 -172.58
331. D(C 14,C 13,C 12,H 56) 70.31 0.000049 -0.25 70.06
332. D(H 59,C 13,C 12,H 57) 64.37 -0.000004 -0.22 64.15
333. D(C 14,C 13,C 12,C 11) -50.11 -0.000103 -0.10 -50.20
334. D(C 38,C 14,C 13,H 58) -77.66 0.000066 -0.14 -77.79
335. D(C 38,C 14,C 13,H 59) 164.64 0.000058 -0.15 164.49
336. D(C 15,C 14,C 13,H 58) 98.37 0.000016 0.04 98.41
337. D(C 15,C 14,C 13,H 59) -19.33 0.000008 0.02 -19.31
338. D(C 38,C 14,C 13,C 12) 41.74 0.000140 -0.19 41.55
339. D(C 15,C 14,C 13,C 12) -142.24 0.000090 -0.01 -142.25
340. D(H 60,C 15,C 14,C 38) 179.90 0.000013 -0.02 179.88
341. D(H 60,C 15,C 14,C 13) 3.97 0.000069 -0.20 3.77
342. D(C 16,C 15,C 14,C 38) -0.85 -0.000000 -0.01 -0.86
343. D(C 16,C 15,C 14,C 13) -176.78 0.000055 -0.19 -176.97
344. D(H 61,C 16,C 15,C 14) -176.32 0.000005 0.01 -176.32
345. D(C 17,C 16,C 15,H 60) -175.95 0.000002 -0.02 -175.96
346. D(C 17,C 16,C 15,C 14) 4.80 0.000015 -0.03 4.78
347. D(H 61,C 16,C 15,H 60) 2.93 -0.000008 0.01 2.94
348. D(C 39,C 17,C 16,H 61) 179.64 -0.000010 0.02 179.66
349. D(C 39,C 17,C 16,C 15) -1.49 -0.000020 0.05 -1.44
350. D(C 18,C 17,C 16,H 61) 2.90 -0.000016 0.05 2.95
351. D(C 18,C 17,C 16,C 15) -178.23 -0.000026 0.08 -178.15
352. D(H 63,C 18,C 17,C 39) 162.15 0.000000 -0.01 162.14
353. D(H 62,C 18,C 17,C 39) -80.07 0.000014 -0.03 -80.10
354. D(H 62,C 18,C 17,C 16) 96.71 0.000021 -0.06 96.65
355. D(H 63,C 18,C 17,C 16) -21.07 0.000007 -0.04 -21.11
356. D(C 19,C 18,C 17,C 39) 39.42 0.000005 -0.03 39.39
357. D(C 19,C 18,C 17,C 16) -143.80 0.000011 -0.06 -143.86
358. D(H 65,C 19,C 18,H 63) 62.28 -0.000003 0.07 62.35
359. D(H 65,C 19,C 18,C 17) -174.97 -0.000018 0.09 -174.88
360. D(H 64,C 19,C 18,H 63) -55.78 -0.000001 0.08 -55.70
361. D(H 64,C 19,C 18,H 62) -173.97 -0.000003 0.09 -173.88
362. D(H 64,C 19,C 18,C 17) 66.97 -0.000016 0.09 67.06
363. D(C 20,C 19,C 18,H 63) -174.64 -0.000006 0.07 -174.57
364. D(H 65,C 19,C 18,H 62) -55.90 -0.000006 0.08 -55.82
365. D(C 20,C 19,C 18,H 62) 67.17 -0.000008 0.08 67.25
366. D(C 20,C 19,C 18,C 17) -51.89 -0.000021 0.09 -51.80
367. D(C 40,C 20,C 19,H 65) 159.97 0.000010 -0.07 159.91
368. D(C 40,C 20,C 19,H 64) -82.63 0.000029 -0.08 -82.71
369. D(C 40,C 20,C 19,C 18) 36.77 0.000004 -0.06 36.71
370. D(C 21,C 20,C 19,H 65) -24.17 0.000013 -0.09 -24.26
371. D(C 21,C 20,C 19,H 64) 93.23 0.000032 -0.10 93.13
372. D(C 21,C 20,C 19,C 18) -147.38 0.000007 -0.08 -147.46
373. D(C 22,C 21,C 20,C 19) -173.88 -0.000017 0.06 -173.82
374. D(H 66,C 21,C 20,C 40) -179.56 -0.000013 0.03 -179.53
375. D(H 66,C 21,C 20,C 19) 4.66 -0.000015 0.05 4.71
376. D(C 22,C 21,C 20,C 40) 1.90 -0.000015 0.04 1.94
377. D(C 42,C 22,C 21,H 66) -175.91 0.000003 0.02 -175.89
378. D(C 42,C 22,C 21,C 20) 2.67 0.000005 0.01 2.67
379. D(C 23,C 22,C 21,H 66) 3.16 0.000012 -0.00 3.16
380. D(C 23,C 22,C 21,C 20) -178.26 0.000014 -0.02 -178.28
381. D(H 67,C 23,C 22,C 42) -178.61 -0.000003 0.03 -178.59
382. D(H 67,C 23,C 22,C 21) 2.33 -0.000012 0.05 2.37
383. D(C 24,C 23,C 22,C 42) 1.67 -0.000023 0.05 1.72
384. D(C 24,C 23,C 22,C 21) -177.39 -0.000032 0.07 -177.32
385. D(C 29,C 24,C 23,H 67) -178.37 -0.000008 0.02 -178.34
386. D(C 29,C 24,C 23,C 22) 1.35 0.000012 -0.00 1.35
387. D(C 25,C 24,C 23,H 67) 0.44 0.000009 -0.01 0.42
388. D(C 25,C 24,C 23,C 22) -179.85 0.000029 -0.04 -179.88
389. D(H 68,C 25,C 24,C 29) 179.72 -0.000017 0.04 179.76
390. D(H 68,C 25,C 24,C 23) 0.90 -0.000035 0.08 0.99
391. D(C 26,C 25,C 24,C 29) -0.00 -0.000033 0.06 0.06
392. D(C 26,C 25,C 24,C 23) -178.81 -0.000051 0.10 -178.71
393. D(H 69,C 26,C 25,H 68) 0.58 0.000005 -0.00 0.57
394. D(H 69,C 26,C 25,C 24) -179.71 0.000021 -0.03 -179.74
395. D(C 27,C 26,C 25,H 68) -178.85 -0.000008 0.01 -178.84
396. D(C 27,C 26,C 25,C 24) 0.86 0.000008 -0.01 0.85
397. D(C 28,C 27,C 26,H 69) 179.98 0.000017 -0.04 179.94
398. D(C 28,C 27,C 26,C 25) -0.58 0.000030 -0.05 -0.64
399. D(C 0,C 27,C 26,H 69) -0.17 0.000041 -0.11 -0.28
400. D(C 0,C 27,C 26,C 25) 179.26 0.000053 -0.12 179.14
401. D(C 28,C 27,C 0,H 43) 168.85 0.000013 -0.05 168.80
402. D(C 28,C 27,C 0,C 1) -12.98 -0.000021 0.01 -12.97
403. D(C 26,C 27,C 0,H 43) -10.99 -0.000010 0.01 -10.98
404. D(C 26,C 27,C 0,C 1) 167.18 -0.000044 0.07 167.25
405. D(C 33,C 28,C 27,C 26) 173.12 -0.000008 0.01 173.12
406. D(C 33,C 28,C 27,C 0) -6.73 -0.000031 0.07 -6.66
407. D(C 29,C 28,C 27,C 26) -0.57 -0.000041 0.07 -0.50
408. D(C 29,C 28,C 27,C 0) 179.58 -0.000064 0.13 179.71
409. D(C 30,C 29,C 28,C 33) 8.67 0.000014 0.01 8.67
410. D(C 30,C 29,C 28,C 27) -177.72 0.000042 -0.05 -177.77
411. D(C 24,C 29,C 28,C 33) -172.20 -0.000011 0.04 -172.15
412. D(C 24,C 29,C 28,C 27) 1.42 0.000016 -0.02 1.40
413. D(C 30,C 29,C 24,C 25) 178.02 -0.000005 -0.01 178.01
414. D(C 30,C 29,C 24,C 23) -3.13 0.000012 -0.05 -3.18
415. D(C 28,C 29,C 24,C 25) -1.12 0.000020 -0.05 -1.17
416. D(C 28,C 29,C 24,C 23) 177.73 0.000038 -0.08 177.64
417. D(C 42,C 30,C 29,C 28) -179.01 -0.000048 0.08 -178.92
418. D(C 42,C 30,C 29,C 24) 1.86 -0.000024 0.05 1.91
419. D(C 31,C 30,C 29,C 28) 5.26 -0.000019 0.04 5.30
420. D(C 31,C 30,C 29,C 24) -173.87 0.000006 0.01 -173.87
421. D(C 34,C 31,C 30,C 42) -1.55 0.000012 -0.08 -1.62
422. D(C 34,C 31,C 30,C 29) 174.16 -0.000014 -0.03 174.13
423. D(C 32,C 31,C 30,C 42) 179.62 0.000036 -0.07 179.54
424. D(C 32,C 31,C 30,C 29) -4.67 0.000009 -0.03 -4.70
425. D(C 33,C 32,C 31,C 34) 171.37 0.000038 -0.03 171.34
426. D(C 33,C 32,C 31,C 30) -9.80 0.000015 -0.03 -9.83
427. D(C 5,C 32,C 31,C 34) -6.23 -0.000038 0.07 -6.16
428. D(C 5,C 32,C 31,C 30) 172.60 -0.000061 0.07 172.68
429. D(C 33,C 32,C 5,C 6) -175.75 -0.000020 0.03 -175.72
430. D(C 33,C 32,C 5,C 4) 6.68 -0.000008 0.10 6.78
431. D(C 31,C 32,C 5,C 6) 1.84 0.000056 -0.08 1.76
432. D(C 31,C 32,C 5,C 4) -175.73 0.000068 -0.01 -175.74
433. D(H 70,C 33,C 32,C 5) 83.99 0.000018 0.01 84.00
434. D(C 28,C 33,C 32,C 31) 22.26 -0.000037 0.08 22.34
435. D(C 28,C 33,C 32,C 5) -160.13 0.000040 -0.03 -160.15
436. D(C 2,C 33,C 32,C 5) -32.04 -0.000003 0.02 -32.02
437. D(H 70,C 33,C 28,C 29) 94.81 0.000040 -0.11 94.71
438. D(H 70,C 33,C 28,C 27) -78.93 0.000017 -0.05 -78.98
439. D(C 32,C 33,C 28,C 29) -21.80 0.000011 -0.07 -21.86
440. D(C 32,C 33,C 28,C 27) 164.46 -0.000012 -0.01 164.45
441. D(C 2,C 33,C 28,C 29) -149.46 0.000095 -0.12 -149.58
442. D(C 2,C 33,C 28,C 27) 36.80 0.000072 -0.06 36.73
443. D(H 70,C 33,C 2,H 45) -172.99 0.000024 -0.06 -173.05
444. D(H 70,C 33,C 2,C 3) -55.61 -0.000010 -0.05 -55.65
445. D(H 70,C 33,C 2,C 1) 68.20 0.000002 -0.03 68.17
446. D(C 32,C 33,C 2,H 45) -57.19 0.000042 -0.07 -57.26
447. D(C 32,C 33,C 2,C 3) 60.20 0.000008 -0.06 60.14
448. D(C 2,C 33,C 32,C 31) 150.35 -0.000080 0.13 150.48
449. D(C 32,C 33,C 2,C 1) -176.00 0.000020 -0.05 -176.04
450. D(C 28,C 33,C 2,H 45) 72.27 -0.000023 -0.04 72.24
451. D(C 28,C 33,C 2,C 3) -170.34 -0.000056 -0.02 -170.36
452. D(H 70,C 33,C 32,C 31) -93.62 -0.000059 0.12 -93.50
453. D(C 28,C 33,C 2,C 1) -46.53 -0.000044 -0.01 -46.55
454. D(C 36,C 34,C 31,C 32) -174.87 -0.000016 0.02 -174.84
455. D(C 36,C 34,C 31,C 30) 6.28 0.000007 0.02 6.30
456. D(C 35,C 34,C 31,C 32) 4.52 0.000005 -0.02 4.49
457. D(C 35,C 34,C 31,C 30) -174.34 0.000028 -0.02 -174.36
458. D(C 10,C 35,C 34,C 31) -178.18 0.000047 -0.12 -178.30
459. D(C 6,C 35,C 34,C 36) -179.11 0.000035 -0.07 -179.18
460. D(C 6,C 35,C 34,C 31) 1.51 0.000014 -0.03 1.48
461. D(C 34,C 35,C 10,C 11) 5.14 -0.000034 0.04 5.19
462. D(C 34,C 35,C 10,C 9) -175.48 -0.000045 0.10 -175.38
463. D(C 6,C 35,C 10,C 11) -174.53 -0.000000 -0.06 -174.59
464. D(C 6,C 35,C 10,C 9) 4.85 -0.000011 0.00 4.85
465. D(C 34,C 35,C 6,C 7) 175.18 -0.000014 0.02 175.20
466. D(C 34,C 35,C 6,C 5) -5.94 -0.000005 0.02 -5.92
467. D(C 10,C 35,C 6,C 7) -5.15 -0.000048 0.12 -5.03
468. D(C 10,C 35,C 34,C 36) 1.20 0.000067 -0.17 1.04
469. D(C 10,C 35,C 6,C 5) 173.74 -0.000039 0.12 173.86
470. D(C 41,C 36,C 34,C 35) 173.97 -0.000046 0.11 174.08
471. D(C 41,C 36,C 34,C 31) -6.65 -0.000026 0.07 -6.58
472. D(C 37,C 36,C 34,C 35) -6.46 -0.000032 0.09 -6.37
473. D(C 37,C 36,C 34,C 31) 172.92 -0.000012 0.05 172.97
474. D(C 38,C 37,C 36,C 34) -179.54 -0.000052 0.19 -179.35
475. D(C 11,C 37,C 36,C 41) -174.94 -0.000032 0.08 -174.86
476. D(C 11,C 37,C 36,C 34) 5.49 -0.000046 0.10 5.59
477. D(C 38,C 37,C 11,C 12) 0.90 0.000041 -0.25 0.65
478. D(C 38,C 37,C 11,C 10) -174.05 0.000094 -0.31 -174.36
479. D(C 36,C 37,C 11,C 12) 175.79 0.000037 -0.16 175.64
480. D(C 38,C 37,C 36,C 41) 0.03 -0.000038 0.17 0.20
481. D(C 36,C 37,C 11,C 10) 0.84 0.000090 -0.22 0.62
482. D(C 39,C 38,C 37,C 36) -7.52 0.000009 -0.08 -7.59
483. D(C 39,C 38,C 37,C 11) 167.39 -0.000000 0.01 167.41
484. D(C 14,C 38,C 37,C 36) 173.56 0.000008 -0.13 173.43
485. D(C 14,C 38,C 37,C 11) -11.53 -0.000001 -0.04 -11.57
486. D(C 39,C 38,C 14,C 15) -6.23 -0.000016 0.03 -6.21
487. D(C 39,C 38,C 14,C 13) 169.91 -0.000059 0.20 170.12
488. D(C 37,C 38,C 14,C 15) 172.69 -0.000016 0.08 172.78
489. D(C 37,C 38,C 14,C 13) -11.16 -0.000058 0.26 -10.90
490. D(C 40,C 39,C 38,C 14) -170.46 0.000021 -0.01 -170.47
491. D(C 17,C 39,C 38,C 37) -169.48 0.000012 -0.06 -169.54
492. D(C 17,C 39,C 38,C 14) 9.46 0.000013 -0.00 9.45
493. D(C 40,C 39,C 17,C 18) -8.84 0.000005 -0.06 -8.90
494. D(C 40,C 39,C 17,C 16) 174.29 -0.000002 -0.03 174.26
495. D(C 38,C 39,C 17,C 18) 171.24 0.000013 -0.07 171.17
496. D(C 40,C 39,C 38,C 37) 10.60 0.000020 -0.07 10.54
497. D(C 38,C 39,C 17,C 16) -5.63 0.000006 -0.04 -5.66
498. D(C 41,C 40,C 20,C 21) -5.04 0.000008 -0.03 -5.07
499. D(C 41,C 40,C 20,C 19) 170.89 0.000012 -0.05 170.84
500. D(C 39,C 40,C 20,C 21) 178.07 0.000007 -0.00 178.07
501. D(C 39,C 40,C 20,C 19) -6.00 0.000010 -0.02 -6.02
502. D(C 41,C 40,C 39,C 38) -6.21 -0.000027 0.12 -6.08
503. D(C 41,C 40,C 39,C 17) 173.88 -0.000019 0.11 173.99
504. D(C 20,C 40,C 39,C 38) 170.69 -0.000026 0.09 170.78
505. D(C 20,C 40,C 39,C 17) -9.22 -0.000018 0.09 -9.14
506. D(C 42,C 41,C 40,C 39) -179.59 0.000012 -0.05 -179.64
507. D(C 42,C 41,C 40,C 20) 3.51 0.000010 -0.02 3.48
508. D(C 36,C 41,C 40,C 39) -1.27 0.000001 -0.03 -1.30
509. D(C 36,C 41,C 40,C 20) -178.18 -0.000002 -0.01 -178.18
510. D(C 42,C 41,C 36,C 37) -177.31 0.000019 -0.09 -177.41
511. D(C 42,C 41,C 36,C 34) 2.26 0.000033 -0.11 2.14
512. D(C 40,C 41,C 36,C 37) 4.36 0.000031 -0.11 4.25
513. D(C 40,C 41,C 36,C 34) -176.07 0.000045 -0.13 -176.20
514. D(C 30,C 42,C 41,C 36) 2.48 -0.000015 0.06 2.54
515. D(C 22,C 42,C 41,C 40) 1.06 -0.000019 0.07 1.13
516. D(C 22,C 42,C 41,C 36) -177.26 -0.000006 0.05 -177.21
517. D(C 41,C 42,C 30,C 31) -2.83 -0.000006 0.03 -2.80
518. D(C 41,C 42,C 30,C 29) -178.57 0.000020 -0.01 -178.58
519. D(C 22,C 42,C 30,C 31) 176.91 -0.000014 0.04 176.96
520. D(C 22,C 42,C 30,C 29) 1.17 0.000012 0.00 1.17
521. D(C 41,C 42,C 22,C 23) 176.79 0.000003 -0.04 176.75
522. D(C 41,C 42,C 22,C 21) -4.12 0.000013 -0.06 -4.18
523. D(C 30,C 42,C 22,C 23) -2.96 0.000012 -0.05 -3.01
524. D(C 30,C 42,C 41,C 40) -179.19 -0.000028 0.08 -179.11
525. D(C 30,C 42,C 22,C 21) 176.14 0.000021 -0.07 176.06
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 66 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.978347 -2.646014 4.464002
C 5.845533 -2.143317 3.238190
C 6.961228 -1.386263 2.579928
C 6.954640 -1.499963 1.060923
C 8.017797 -0.582727 0.461072
C 9.323090 -0.532329 1.220518
C 10.400602 0.139323 0.652506
C 10.254442 0.814173 -0.682577
C 11.257840 1.947487 -0.828664
C 12.669737 1.417265 -0.637235
C 12.811572 0.743965 0.700673
C 14.033289 0.665161 1.320412
C 15.271395 1.241359 0.681947
C 16.542677 0.551461 1.164792
C 16.588412 0.482439 2.659287
C 17.748951 0.645649 3.374072
C 17.752976 0.510310 4.764920
C 16.620474 0.116560 5.433954
C 16.575860 -0.000169 6.929469
C 15.705582 -1.178236 7.353481
C 14.354726 -1.123398 6.700587
C 13.240024 -1.586721 7.324285
C 11.983925 -1.655477 6.662755
C 10.839391 -2.095428 7.310419
C 9.621441 -2.211864 6.636682
C 8.443005 -2.656479 7.280971
C 7.274682 -2.785111 6.591975
C 7.213196 -2.495015 5.212469
C 8.351917 -2.062334 4.557054
C 9.563175 -1.898551 5.248545
C 10.713609 -1.410907 4.583356
C 10.627467 -0.968734 3.216190
C 9.442736 -1.100870 2.492409
C 8.312901 -1.907773 3.065458
C 11.755764 -0.369598 2.608773
C 11.649586 0.177032 1.307744
C 12.996135 -0.327328 3.293266
C 14.143253 0.132765 2.632409
C 15.392945 0.157709 3.330128
C 15.433680 -0.124007 4.710039
C 14.275189 -0.650430 5.357821
C 13.075051 -0.762094 4.649477
C 11.914819 -1.277771 5.288475
H 5.160172 -3.157127 4.951642
H 4.912310 -2.213457 2.697735
H 6.865239 -0.323614 2.852812
H 5.975882 -1.228816 0.658196
H 7.152232 -2.538098 0.781936
H 7.614741 0.436211 0.427346
H 8.211509 -0.888004 -0.570205
H 9.246169 1.214332 -0.795909
H 10.410069 0.080736 -1.481980
H 11.160572 2.411790 -1.812368
H 11.053404 2.708857 -0.072024
H 12.900396 0.699862 -1.433006
H 13.375224 2.245140 -0.717990
H 15.324212 2.308570 0.928161
H 15.218645 1.150616 -0.403622
H 16.557104 -0.473769 0.776826
H 17.422700 1.066182 0.773823
H 18.667582 0.892920 2.860845
H 18.663900 0.701467 5.314645
H 16.147664 0.924264 7.334275
H 17.584033 -0.104709 7.335120
H 16.193527 -2.109339 7.041700
H 15.601422 -1.206709 8.439871
H 13.295081 -1.939222 8.345393
H 10.889356 -2.359208 8.357861
H 8.491127 -2.897279 8.333449
H 6.377105 -3.121396 7.091934
H 8.424256 -2.933462 2.663981
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.297438 -5.000242 8.435742
1 C 6.0000 0 12.011 11.046456 -4.050283 6.119291
2 C 6.0000 0 12.011 13.154814 -2.619658 4.875357
3 C 6.0000 0 12.011 13.142365 -2.834520 2.004854
4 C 6.0000 0 12.011 15.151441 -1.101194 0.871299
5 C 6.0000 0 12.011 17.618087 -1.005955 2.306445
6 C 6.0000 0 12.011 19.654289 0.263283 1.233057
7 C 6.0000 0 12.011 19.378086 1.538565 -1.289884
8 C 6.0000 0 12.011 21.274234 3.680217 -1.565949
9 C 6.0000 0 12.011 23.942334 2.678243 -1.204200
10 C 6.0000 0 12.011 24.210362 1.405890 1.324079
11 C 6.0000 0 12.011 26.519073 1.256972 2.495217
12 C 6.0000 0 12.011 28.858753 2.345828 1.288694
13 C 6.0000 0 12.011 31.261129 1.042110 2.201138
14 C 6.0000 0 12.011 31.347556 0.911677 5.025323
15 C 6.0000 0 12.011 33.540657 1.220099 6.376072
16 C 6.0000 0 12.011 33.548263 0.964346 9.004395
17 C 6.0000 0 12.011 31.408144 0.220267 10.268685
18 C 6.0000 0 12.011 31.323837 -0.000320 13.094798
19 C 6.0000 0 12.011 29.679249 -2.226543 13.896066
20 C 6.0000 0 12.011 27.126501 -2.122914 12.662275
21 C 6.0000 0 12.011 25.020019 -2.998468 13.840892
22 C 6.0000 0 12.011 22.646335 -3.128399 12.590783
23 C 6.0000 0 12.011 20.483481 -3.959786 13.814690
24 C 6.0000 0 12.011 18.181888 -4.179818 12.541511
25 C 6.0000 0 12.011 15.954968 -5.020018 13.759041
26 C 6.0000 0 12.011 13.747156 -5.263096 12.457027
27 C 6.0000 0 12.011 13.630965 -4.714895 9.850138
28 C 6.0000 0 12.011 15.782836 -3.897247 8.611584
29 C 6.0000 0 12.011 18.071782 -3.587742 9.918313
30 C 6.0000 0 12.011 20.245786 -2.666228 8.661287
31 C 6.0000 0 12.011 20.083002 -1.830641 6.077718
32 C 6.0000 0 12.011 17.844184 -2.080342 4.709970
33 C 6.0000 0 12.011 15.709106 -3.605168 5.792876
34 C 6.0000 0 12.011 22.215175 -0.698439 4.929867
35 C 6.0000 0 12.011 22.014527 0.334542 2.471278
36 C 6.0000 0 12.011 24.559136 -0.618561 6.223371
37 C 6.0000 0 12.011 26.726874 0.250889 4.974532
38 C 6.0000 0 12.011 29.088451 0.298027 6.293030
39 C 6.0000 0 12.011 29.165428 -0.234339 8.900684
40 C 6.0000 0 12.011 26.976198 -1.229134 10.124813
41 C 6.0000 0 12.011 24.708266 -1.440148 8.786239
42 C 6.0000 0 12.011 22.515745 -2.414637 9.993769
43 H 1.0000 0 1.008 9.751311 -5.966104 9.357248
44 H 1.0000 0 1.008 9.282921 -4.182827 5.097980
45 H 1.0000 0 1.008 12.973421 -0.611542 5.391032
46 H 1.0000 0 1.008 11.292780 -2.322125 1.243810
47 H 1.0000 0 1.008 13.515760 -4.796309 1.477645
48 H 1.0000 0 1.008 14.389775 0.824319 0.807566
49 H 1.0000 0 1.008 15.517503 -1.678083 -1.077532
50 H 1.0000 0 1.008 17.472727 2.294756 -1.504051
51 H 1.0000 0 1.008 19.672180 0.152568 -2.800535
52 H 1.0000 0 1.008 21.090424 4.557622 -3.424879
53 H 1.0000 0 1.008 20.887907 5.118999 -0.136105
54 H 1.0000 0 1.008 24.378215 1.322548 -2.707990
55 H 1.0000 0 1.008 25.275510 4.242699 -1.356805
56 H 1.0000 0 1.008 28.958564 4.362565 1.753970
57 H 1.0000 0 1.008 28.759070 2.174349 -0.762734
58 H 1.0000 0 1.008 31.288392 -0.895294 1.467989
59 H 1.0000 0 1.008 32.924132 2.014791 1.462314
60 H 1.0000 0 1.008 35.276618 1.687374 5.406214
61 H 1.0000 0 1.008 35.269659 1.325580 10.043224
62 H 1.0000 0 1.008 30.514662 1.746607 13.859771
63 H 1.0000 0 1.008 33.229008 -0.197871 13.861367
64 H 1.0000 0 1.008 30.601331 -3.986072 13.306884
65 H 1.0000 0 1.008 29.482414 -2.280349 15.949045
66 H 1.0000 0 1.008 25.124063 -3.664598 15.770507
67 H 1.0000 0 1.008 20.577900 -4.458257 15.794069
68 H 1.0000 0 1.008 16.045904 -5.475065 15.747936
69 H 1.0000 0 1.008 12.050982 -5.898583 13.401812
70 H 1.0000 0 1.008 15.919536 -5.543439 5.034195
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:06.208
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.21758392123973
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5170029 -0.108517E+03 0.150E-02 1.50 0.0 T
2 -108.5170029 -0.239354E-07 0.879E-03 1.50 1.3 T
3 -108.5170028 0.100073E-06 0.106E-03 1.50 11.2 T
4 -108.5170029 -0.116112E-06 0.205E-04 1.50 57.8 T
5 -108.5170029 -0.114818E-08 0.119E-04 1.50 99.7 T
*** convergence criteria satisfied after 5 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6501305 -17.6910
... ... ... ...
94 2.0000 -0.3842309 -10.4555
95 2.0000 -0.3828434 -10.4177
96 2.0000 -0.3815348 -10.3821
97 2.0000 -0.3745193 -10.1912
98 2.0000 -0.3672483 -9.9933
99 2.0000 -0.3631450 -9.8817
100 2.0000 -0.3346564 -9.1065 (HOMO)
101 -0.2793902 -7.6026 (LUMO)
102 -0.2451954 -6.6721
103 -0.2396678 -6.5217
104 -0.2283203 -6.2129
105 -0.2187904 -5.9536
... ... ...
200 0.7625898 20.7511
-------------------------------------------------------------
HL-Gap 0.0552662 Eh 1.5039 eV
Fermi-level -0.3070233 Eh -8.3545 eV
SCC (total) 0 d, 0 h, 0 min, 0.133 sec
SCC setup ... 0 min, 0.001 sec ( 0.468%)
Dispersion ... 0 min, 0.002 sec ( 1.221%)
classical contributions ... 0 min, 0.000 sec ( 0.259%)
integral evaluation ... 0 min, 0.022 sec ( 16.332%)
iterations ... 0 min, 0.033 sec ( 24.608%)
molecular gradient ... 0 min, 0.075 sec ( 56.451%)
printout ... 0 min, 0.001 sec ( 0.649%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.584585240389 Eh ::
:: gradient norm 0.000968145571 Eh/a0 ::
:: HOMO-LUMO gap 1.503869062478 eV ::
::.................................................::
:: SCC energy -108.517002897118 Eh ::
:: -> isotropic ES 0.005511075307 Eh ::
:: -> anisotropic ES 0.011809987605 Eh ::
:: -> anisotropic XC 0.046772539669 Eh ::
:: -> dispersion -0.113171850411 Eh ::
:: repulsion energy 1.932659079759 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.584585240389 Eh |
| GRADIENT NORM 0.000968145571 Eh/α |
| HOMO-LUMO GAP 1.503869062478 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:06.370
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.162 sec
* cpu-time: 0 d, 0 h, 0 min, 0.160 sec
* ratio c/w: 0.990 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.133 sec
* cpu-time: 0 d, 0 h, 0 min, 0.132 sec
* ratio c/w: 0.988 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.584585240390
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.584585240 Eh
Current gradient norm .... 0.000968146 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 .... 0.996491741
Lowest eigenvalues of augmented Hessian:
-0.000036311 0.002630927 0.005012900 0.007710573 0.014192963
Length of the computed step .... 0.083985807
The final length of the internal step .... 0.083985807
Converting the step to cartesian space:
Initial RMS(Int)= 0.0036654411
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0181738204 RMS(Int)= 0.2739785979
Iter 1: RMS(Cart)= 0.0001018204 RMS(Int)= 0.0000374939
Iter 2: RMS(Cart)= 0.0000011829 RMS(Int)= 0.0000004401
Iter 3: RMS(Cart)= 0.0000000165 RMS(Int)= 0.0000000085
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000163472 0.0000050000 NO
RMS gradient 0.0000325858 0.0001000000 YES
MAX gradient 0.0001403637 0.0003000000 YES
RMS step 0.0036654411 0.0020000000 NO
MAX step 0.0173100549 0.0040000000 NO
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.17
Max(Dihed) 0.99 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) 1.3315 -0.000016 0.0000 1.3316
2. B(C 2,C 1) 1.5004 0.000003 0.0001 1.5005
3. B(C 3,C 2) 1.5233 0.000003 -0.0001 1.5232
4. B(C 4,C 3) 1.5269 0.000049 -0.0002 1.5267
5. B(C 5,C 4) 1.5110 -0.000034 0.0001 1.5111
6. B(C 6,C 5) 1.3910 0.000035 -0.0003 1.3907
7. B(C 7,C 6) 1.5031 -0.000025 -0.0000 1.5031
8. B(C 8,C 7) 1.5207 0.000002 -0.0001 1.5206
9. B(C 9,C 8) 1.5203 0.000043 -0.0001 1.5202
10. B(C 10,C 9) 1.5045 -0.000016 0.0002 1.5047
11. B(C 11,C 10) 1.3722 -0.000002 0.0001 1.3723
12. B(C 12,C 11) 1.5075 -0.000065 0.0001 1.5076
13. B(C 13,C 12) 1.5249 0.000047 -0.0000 1.5249
14. B(C 14,C 13) 1.4968 0.000032 0.0001 1.4969
15. B(C 15,C 14) 1.3727 -0.000044 0.0001 1.3729
16. B(C 16,C 15) 1.3974 0.000032 -0.0003 1.3971
17. B(C 17,C 16) 1.3730 -0.000012 -0.0000 1.3730
18. B(C 18,C 17) 1.5007 -0.000002 -0.0000 1.5007
19. B(C 19,C 18) 1.5248 0.000032 -0.0002 1.5246
20. B(C 20,C 19) 1.5014 0.000012 -0.0001 1.5013
21. B(C 21,C 20) 1.3588 -0.000004 0.0000 1.3588
22. B(C 22,C 21) 1.4213 0.000002 -0.0001 1.4212
23. B(C 23,C 22) 1.3867 -0.000011 0.0001 1.3868
24. B(C 24,C 23) 1.3967 -0.000003 -0.0000 1.3967
25. B(C 25,C 24) 1.4147 0.000007 0.0000 1.4147
26. B(C 26,C 25) 1.3624 0.000006 0.0000 1.3625
27. B(C 27,C 26) 1.4110 -0.000024 0.0001 1.4111
28. B(C 27,C 0) 1.4518 0.000024 -0.0000 1.4518
29. B(C 28,C 27) 1.3833 0.000036 -0.0001 1.3832
30. B(C 29,C 28) 1.4043 -0.000012 0.0000 1.4043
31. B(C 29,C 24) 1.4242 -0.000019 0.0000 1.4243
32. B(C 30,C 29) 1.4155 0.000019 -0.0000 1.4155
33. B(C 31,C 30) 1.4395 -0.000048 0.0000 1.4395
34. B(C 32,C 31) 1.3946 -0.000002 -0.0001 1.3945
35. B(C 32,C 5) 1.3983 -0.000093 0.0001 1.3984
36. B(C 33,C 32) 1.5020 -0.000000 -0.0001 1.5019
37. B(C 33,C 28) 1.5001 -0.000053 0.0000 1.5001
38. B(C 33,C 2) 1.5280 0.000004 -0.0001 1.5279
39. B(C 34,C 31) 1.4146 0.000070 -0.0001 1.4144
40. B(C 35,C 34) 1.4152 -0.000002 -0.0000 1.4152
41. B(C 35,C 10) 1.4283 -0.000006 -0.0000 1.4283
42. B(C 35,C 6) 1.4109 -0.000140 0.0004 1.4113
43. B(C 36,C 34) 1.4173 -0.000024 0.0001 1.4174
44. B(C 37,C 36) 1.4015 0.000015 0.0000 1.4016
45. B(C 37,C 11) 1.4202 -0.000094 0.0001 1.4203
46. B(C 38,C 37) 1.4315 -0.000010 0.0002 1.4317
47. B(C 38,C 14) 1.4088 0.000135 -0.0002 1.4086
48. B(C 39,C 38) 1.4090 -0.000017 0.0003 1.4093
49. B(C 39,C 17) 1.4108 0.000013 -0.0000 1.4108
50. B(C 40,C 39) 1.4279 0.000036 0.0001 1.4279
51. B(C 40,C 20) 1.4258 -0.000003 0.0001 1.4259
52. B(C 41,C 40) 1.3981 0.000054 -0.0001 1.3980
53. B(C 41,C 36) 1.4264 -0.000005 0.0001 1.4265
54. B(C 42,C 41) 1.4214 -0.000021 0.0002 1.4216
55. B(C 42,C 30) 1.3992 0.000031 -0.0001 1.3991
56. B(C 42,C 22) 1.4269 -0.000002 -0.0000 1.4269
57. B(H 43,C 0) 1.0809 0.000000 0.0000 1.0810
58. B(H 44,C 1) 1.0807 0.000002 -0.0000 1.0807
59. B(H 45,C 2) 1.1013 0.000001 -0.0000 1.1013
60. B(H 46,C 3) 1.0926 -0.000013 0.0000 1.0926
61. B(H 47,C 3) 1.0930 0.000012 -0.0000 1.0929
62. B(H 48,C 4) 1.0963 0.000002 0.0001 1.0964
63. B(H 49,C 4) 1.0928 -0.000009 -0.0000 1.0928
64. B(H 50,C 7) 1.0907 0.000009 -0.0001 1.0906
65. B(H 51,C 7) 1.0960 0.000012 -0.0000 1.0960
66. B(H 52,C 8) 1.0921 -0.000001 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 0.000002 -0.0000 1.0927
68. B(H 54,C 9) 1.0960 -0.000008 0.0000 1.0960
69. B(H 55,C 9) 1.0907 0.000008 -0.0000 1.0907
70. B(H 56,C 12) 1.0965 -0.000046 0.0002 1.0967
71. B(H 57,C 12) 1.0906 0.000087 -0.0005 1.0901
72. B(H 58,C 13) 1.0963 -0.000030 0.0001 1.0964
73. B(H 59,C 13) 1.0919 0.000034 -0.0002 1.0917
74. B(H 60,C 15) 1.0809 -0.000004 0.0000 1.0810
75. B(H 61,C 16) 1.0810 -0.000003 0.0000 1.0810
76. B(H 62,C 18) 1.0963 -0.000005 0.0000 1.0963
77. B(H 63,C 18) 1.0917 -0.000004 0.0000 1.0918
78. B(H 64,C 19) 1.0965 -0.000004 0.0000 1.0965
79. B(H 65,C 19) 1.0917 -0.000008 0.0000 1.0918
80. B(H 66,C 21) 1.0816 -0.000002 0.0000 1.0817
81. B(H 67,C 23) 1.0813 0.000002 -0.0000 1.0813
82. B(H 68,C 25) 1.0807 -0.000003 0.0000 1.0808
83. B(H 69,C 26) 1.0811 0.000005 -0.0000 1.0810
84. B(H 70,C 33) 1.1071 -0.000014 0.0001 1.1072
85. A(C 1,C 0,C 27) 121.34 -0.000009 0.02 121.36
86. A(C 27,C 0,H 43) 117.41 0.000015 -0.01 117.40
87. A(C 1,C 0,H 43) 121.22 -0.000007 -0.00 121.22
88. A(C 0,C 1,C 2) 121.35 0.000020 -0.02 121.32
89. A(C 0,C 1,H 44) 121.47 0.000004 0.00 121.47
90. A(C 2,C 1,H 44) 117.09 -0.000023 0.02 117.12
91. A(C 33,C 2,H 45) 109.13 -0.000012 0.02 109.15
92. A(C 3,C 2,C 33) 107.17 0.000025 -0.04 107.13
93. A(C 1,C 2,H 45) 108.26 0.000032 -0.05 108.21
94. A(C 1,C 2,C 33) 110.25 -0.000029 -0.02 110.24
95. A(C 1,C 2,C 3) 113.37 0.000010 0.06 113.43
96. A(C 3,C 2,H 45) 108.59 -0.000026 0.03 108.61
97. A(C 2,C 3,C 4) 110.11 0.000014 -0.06 110.05
98. A(C 4,C 3,H 46) 109.26 0.000004 -0.01 109.25
99. A(C 2,C 3,H 47) 108.94 -0.000042 0.02 108.96
100. A(C 4,C 3,H 47) 110.15 0.000004 0.01 110.16
101. A(C 2,C 3,H 46) 110.67 0.000008 0.04 110.71
102. A(H 46,C 3,H 47) 107.67 0.000011 0.00 107.68
103. A(C 3,C 4,H 48) 108.33 -0.000029 0.01 108.34
104. A(C 3,C 4,H 49) 109.05 0.000105 -0.04 109.01
105. A(C 5,C 4,H 48) 107.58 0.000041 -0.05 107.53
106. A(C 3,C 4,C 5) 115.09 -0.000067 -0.02 115.08
107. A(H 48,C 4,H 49) 107.20 0.000001 -0.01 107.20
108. A(C 5,C 4,H 49) 109.30 -0.000048 0.10 109.40
109. A(C 4,C 5,C 6) 118.69 -0.000083 0.07 118.76
110. A(C 4,C 5,C 32) 121.17 0.000089 -0.08 121.09
111. A(C 6,C 5,C 32) 120.10 -0.000007 0.00 120.10
112. A(C 7,C 6,C 35) 119.12 0.000052 -0.09 119.03
113. A(C 5,C 6,C 35) 120.60 0.000056 0.01 120.61
114. A(C 5,C 6,C 7) 120.28 -0.000108 0.08 120.36
115. A(C 6,C 7,H 51) 109.49 0.000032 -0.02 109.46
116. A(C 8,C 7,H 50) 109.06 0.000040 0.06 109.12
117. A(C 6,C 7,H 50) 110.30 -0.000002 0.07 110.37
118. A(C 6,C 7,C 8) 110.84 -0.000048 -0.10 110.74
119. A(H 50,C 7,H 51) 107.52 -0.000000 0.02 107.54
120. A(C 8,C 7,H 51) 109.57 -0.000020 -0.02 109.55
121. A(C 7,C 8,C 9) 109.92 0.000061 -0.11 109.82
122. A(C 9,C 8,H 52) 110.15 0.000006 0.02 110.17
123. A(C 7,C 8,H 52) 110.16 -0.000037 0.05 110.21
124. A(C 9,C 8,H 53) 109.24 -0.000053 0.04 109.28
125. A(H 52,C 8,H 53) 108.11 0.000028 -0.01 108.10
126. A(C 7,C 8,H 53) 109.23 -0.000006 0.01 109.23
127. A(C 8,C 9,H 55) 109.07 0.000042 -0.01 109.06
128. A(C 10,C 9,H 55) 110.15 -0.000007 0.02 110.18
129. A(C 8,C 9,C 10) 110.83 -0.000052 0.02 110.85
130. A(C 10,C 9,H 54) 109.45 0.000019 -0.01 109.44
131. A(C 8,C 9,H 54) 109.41 0.000008 -0.01 109.40
132. A(H 54,C 9,H 55) 107.88 -0.000009 -0.01 107.86
133. A(C 11,C 10,C 35) 120.63 -0.000033 -0.01 120.62
134. A(C 9,C 10,C 35) 118.61 -0.000006 -0.00 118.61
135. A(C 9,C 10,C 11) 120.75 0.000039 0.01 120.76
136. A(C 10,C 11,C 37) 120.51 0.000059 -0.00 120.51
137. A(C 12,C 11,C 37) 118.10 0.000079 -0.08 118.02
138. A(C 10,C 11,C 12) 121.20 -0.000140 0.08 121.28
139. A(H 56,C 12,H 57) 107.87 -0.000045 0.05 107.92
140. A(C 13,C 12,H 57) 108.53 0.000066 0.07 108.61
141. A(C 11,C 12,C 13) 112.19 -0.000086 0.02 112.21
142. A(C 11,C 12,H 57) 110.49 -0.000039 0.12 110.61
143. A(C 13,C 12,H 56) 109.21 0.000015 -0.10 109.11
144. A(C 11,C 12,H 56) 108.45 0.000090 -0.17 108.28
145. A(C 12,C 13,C 14) 111.25 0.000086 -0.02 111.23
146. A(H 58,C 13,H 59) 107.67 0.000010 0.03 107.70
147. A(C 12,C 13,H 59) 110.20 -0.000058 0.02 110.22
148. A(C 14,C 13,H 59) 110.77 0.000018 -0.08 110.69
149. A(C 14,C 13,H 58) 108.05 -0.000051 0.03 108.07
150. A(C 12,C 13,H 58) 108.79 -0.000008 0.02 108.80
151. A(C 13,C 14,C 15) 122.70 0.000140 -0.13 122.57
152. A(C 15,C 14,C 38) 119.79 -0.000024 0.01 119.80
153. A(C 13,C 14,C 38) 117.40 -0.000116 0.15 117.54
154. A(C 14,C 15,C 16) 120.61 -0.000013 0.01 120.62
155. A(C 16,C 15,H 60) 119.49 -0.000006 0.00 119.49
156. A(C 14,C 15,H 60) 119.90 0.000019 -0.01 119.88
157. A(C 15,C 16,H 61) 119.44 -0.000017 0.00 119.44
158. A(C 17,C 16,H 61) 119.87 -0.000017 0.00 119.87
159. A(C 15,C 16,C 17) 120.69 0.000034 -0.01 120.68
160. A(C 18,C 17,C 39) 118.23 -0.000021 0.05 118.28
161. A(C 16,C 17,C 39) 119.52 0.000005 0.00 119.52
162. A(C 16,C 17,C 18) 122.17 0.000016 -0.05 122.12
163. A(C 19,C 18,H 62) 109.02 -0.000019 0.01 109.03
164. A(C 19,C 18,H 63) 110.47 0.000003 -0.01 110.46
165. A(H 62,C 18,H 63) 107.71 0.000007 -0.02 107.69
166. A(C 17,C 18,H 63) 110.50 -0.000011 -0.00 110.50
167. A(C 17,C 18,H 62) 108.30 0.000014 -0.03 108.27
168. A(C 17,C 18,C 19) 110.74 0.000006 0.06 110.80
169. A(C 20,C 19,H 65) 110.36 -0.000008 -0.01 110.34
170. A(C 20,C 19,H 64) 107.92 0.000013 -0.02 107.90
171. A(C 18,C 19,C 20) 111.37 0.000011 0.04 111.41
172. A(C 18,C 19,H 64) 108.85 -0.000026 0.03 108.88
173. A(H 64,C 19,H 65) 107.65 0.000010 -0.02 107.64
174. A(C 18,C 19,H 65) 110.57 0.000000 -0.03 110.54
175. A(C 19,C 20,C 21) 121.74 0.000016 -0.05 121.69
176. A(C 21,C 20,C 40) 119.97 0.000007 0.00 119.98
177. A(C 19,C 20,C 40) 118.15 -0.000023 0.05 118.20
178. A(C 20,C 21,C 22) 121.86 0.000005 0.01 121.87
179. A(C 22,C 21,H 66) 117.94 0.000001 0.00 117.94
180. A(C 20,C 21,H 66) 120.18 -0.000006 -0.01 120.17
181. A(C 21,C 22,C 23) 121.83 0.000010 0.00 121.83
182. A(C 23,C 22,C 42) 119.59 -0.000002 0.01 119.60
183. A(C 21,C 22,C 42) 118.57 -0.000008 -0.01 118.56
184. A(C 22,C 23,C 24) 121.39 0.000022 -0.01 121.38
185. A(C 24,C 23,H 67) 119.16 -0.000017 0.01 119.16
186. A(C 22,C 23,H 67) 119.45 -0.000005 0.00 119.45
187. A(C 23,C 24,C 29) 119.17 -0.000003 -0.01 119.17
188. A(C 23,C 24,C 25) 122.20 0.000030 0.00 122.20
189. A(C 25,C 24,C 29) 118.62 -0.000026 0.00 118.62
190. A(C 24,C 25,C 26) 120.91 -0.000017 0.01 120.92
191. A(C 26,C 25,H 68) 120.64 -0.000003 -0.01 120.63
192. A(C 24,C 25,H 68) 118.45 0.000020 -0.01 118.45
193. A(C 25,C 26,C 27) 120.82 0.000035 -0.01 120.81
194. A(C 27,C 26,H 69) 118.68 -0.000005 0.00 118.68
195. A(C 25,C 26,H 69) 120.50 -0.000030 0.01 120.50
196. A(C 26,C 27,C 28) 119.45 -0.000008 -0.01 119.44
197. A(C 0,C 27,C 28) 119.24 -0.000017 -0.00 119.24
198. A(C 0,C 27,C 26) 121.31 0.000025 0.01 121.32
199. A(C 29,C 28,C 33) 120.00 0.000054 -0.06 119.94
200. A(C 27,C 28,C 33) 118.81 -0.000009 0.02 118.83
201. A(C 27,C 28,C 29) 120.88 -0.000043 0.03 120.91
202. A(C 28,C 29,C 30) 120.65 -0.000051 0.02 120.67
203. A(C 24,C 29,C 30) 120.04 -0.000008 0.01 120.04
204. A(C 24,C 29,C 28) 119.31 0.000060 -0.02 119.29
205. A(C 31,C 30,C 42) 120.05 -0.000034 0.01 120.06
206. A(C 29,C 30,C 42) 119.58 0.000011 -0.00 119.58
207. A(C 29,C 30,C 31) 120.23 0.000021 -0.00 120.23
208. A(C 32,C 31,C 34) 119.66 -0.000027 0.03 119.69
209. A(C 30,C 31,C 34) 119.35 0.000026 -0.01 119.35
210. A(C 30,C 31,C 32) 120.97 0.000001 -0.02 120.95
211. A(C 31,C 32,C 33) 119.47 0.000003 -0.02 119.45
212. A(C 5,C 32,C 33) 120.07 -0.000002 0.02 120.09
213. A(C 5,C 32,C 31) 120.41 0.000000 -0.00 120.41
214. A(C 28,C 33,C 32) 114.53 -0.000021 0.00 114.53
215. A(C 2,C 33,C 32) 111.15 -0.000043 0.08 111.23
216. A(C 2,C 33,C 28) 111.97 0.000015 0.03 112.00
217. A(C 32,C 33,H 70) 106.48 0.000020 -0.06 106.42
218. A(C 28,C 33,H 70) 105.22 0.000012 -0.06 105.16
219. A(C 2,C 33,H 70) 106.86 0.000024 -0.02 106.83
220. A(C 35,C 34,C 36) 119.88 -0.000012 0.01 119.89
221. A(C 31,C 34,C 36) 120.22 0.000002 -0.00 120.22
222. A(C 31,C 34,C 35) 119.90 0.000009 -0.01 119.89
223. A(C 10,C 35,C 34) 118.88 0.000001 0.02 118.90
224. A(C 6,C 35,C 34) 118.88 -0.000033 -0.00 118.88
225. A(C 6,C 35,C 10) 122.23 0.000032 -0.01 122.22
226. A(C 37,C 36,C 41) 120.21 0.000019 0.00 120.21
227. A(C 34,C 36,C 41) 119.90 -0.000042 0.02 119.92
228. A(C 34,C 36,C 37) 119.89 0.000023 -0.02 119.87
229. A(C 36,C 37,C 38) 119.37 0.000016 -0.00 119.37
230. A(C 11,C 37,C 38) 120.75 0.000022 -0.00 120.75
231. A(C 11,C 37,C 36) 119.69 -0.000038 0.02 119.71
232. A(C 37,C 38,C 39) 119.94 -0.000017 0.00 119.94
233. A(C 14,C 38,C 39) 119.20 0.000020 -0.01 119.19
234. A(C 14,C 38,C 37) 120.85 -0.000003 0.01 120.86
235. A(C 38,C 39,C 40) 119.64 0.000014 0.01 119.65
236. A(C 17,C 39,C 40) 120.84 0.000010 -0.01 120.82
237. A(C 17,C 39,C 38) 119.52 -0.000023 0.00 119.52
238. A(C 39,C 40,C 41) 119.74 0.000001 0.00 119.74
239. A(C 20,C 40,C 41) 119.90 -0.000011 -0.01 119.89
240. A(C 20,C 40,C 39) 120.28 0.000010 0.01 120.29
241. A(C 40,C 41,C 42) 120.13 -0.000010 0.00 120.13
242. A(C 36,C 41,C 42) 119.53 0.000046 -0.02 119.51
243. A(C 36,C 41,C 40) 120.32 -0.000036 0.02 120.34
244. A(C 30,C 42,C 41) 120.58 0.000001 0.01 120.59
245. A(C 22,C 42,C 41) 119.31 0.000018 -0.00 119.31
246. A(C 22,C 42,C 30) 120.12 -0.000019 -0.01 120.11
247. D(C 2,C 1,C 0,C 27) -0.61 0.000029 -0.22 -0.83
248. D(H 44,C 1,C 0,C 27) -177.05 0.000029 -0.16 -177.21
249. D(H 44,C 1,C 0,H 43) 1.11 0.000002 -0.01 1.10
250. D(C 2,C 1,C 0,H 43) 177.55 0.000002 -0.07 177.48
251. D(C 3,C 2,C 1,H 44) -32.67 0.000007 0.11 -32.56
252. D(C 33,C 2,C 1,C 0) 30.59 -0.000012 0.19 30.78
253. D(C 33,C 2,C 1,H 44) -152.82 -0.000011 0.13 -152.69
254. D(H 45,C 2,C 1,H 44) 87.87 0.000002 0.15 88.02
255. D(H 45,C 2,C 1,C 0) -88.72 0.000001 0.20 -88.52
256. D(C 3,C 2,C 1,C 0) 150.74 0.000005 0.17 150.91
257. D(H 46,C 3,C 2,C 33) 174.69 -0.000011 -0.08 174.61
258. D(C 4,C 3,C 2,C 33) -64.40 0.000008 -0.11 -64.51
259. D(C 4,C 3,C 2,C 1) 173.71 0.000022 -0.10 173.61
260. D(H 47,C 3,C 2,C 33) 56.49 -0.000004 -0.12 56.37
261. D(H 46,C 3,C 2,C 1) 52.81 0.000002 -0.07 52.74
262. D(H 47,C 3,C 2,H 45) 174.25 -0.000019 -0.10 174.15
263. D(C 4,C 3,C 2,H 45) 53.36 -0.000007 -0.09 53.27
264. D(H 47,C 3,C 2,C 1) -65.39 0.000009 -0.11 -65.50
265. D(H 46,C 3,C 2,H 45) -67.55 -0.000026 -0.06 -67.61
266. D(H 48,C 4,C 3,C 2) -80.62 -0.000055 0.52 -80.10
267. D(C 5,C 4,C 3,C 2) 39.81 -0.000068 0.45 40.26
268. D(H 48,C 4,C 3,H 47) 159.20 -0.000015 0.53 159.73
269. D(H 49,C 4,C 3,C 2) 163.02 -0.000097 0.54 163.56
270. D(H 49,C 4,C 3,H 46) -75.24 -0.000076 0.55 -74.69
271. D(H 49,C 4,C 3,H 47) 42.84 -0.000057 0.55 43.40
272. D(C 5,C 4,C 3,H 46) 161.55 -0.000047 0.46 162.01
273. D(C 5,C 4,C 3,H 47) -80.37 -0.000028 0.46 -79.91
274. D(H 48,C 4,C 3,H 46) 41.12 -0.000034 0.52 41.65
275. D(C 6,C 5,C 4,H 48) -67.39 0.000014 -0.39 -67.78
276. D(C 6,C 5,C 4,H 49) 48.70 0.000012 -0.38 48.32
277. D(C 6,C 5,C 4,C 3) 171.78 0.000064 -0.36 171.42
278. D(C 32,C 5,C 4,H 48) 110.15 0.000001 -0.55 109.60
279. D(C 32,C 5,C 4,H 49) -133.76 -0.000001 -0.53 -134.29
280. D(C 32,C 5,C 4,C 3) -10.68 0.000051 -0.51 -11.20
281. D(C 35,C 6,C 5,C 4) -178.08 -0.000025 -0.12 -178.20
282. D(C 35,C 6,C 5,C 32) 4.36 -0.000015 0.03 4.39
283. D(C 7,C 6,C 5,C 4) 0.80 -0.000015 -0.14 0.66
284. D(C 7,C 6,C 5,C 32) -176.77 -0.000005 0.01 -176.75
285. D(H 51,C 7,C 6,C 35) 94.78 0.000054 -0.73 94.04
286. D(H 50,C 7,C 6,C 5) 34.01 0.000062 -0.66 33.34
287. D(C 8,C 7,C 6,C 35) -26.21 0.000089 -0.63 -26.85
288. D(C 8,C 7,C 6,C 5) 154.89 0.000079 -0.61 154.28
289. D(H 51,C 7,C 6,C 5) -84.11 0.000044 -0.72 -84.83
290. D(H 50,C 7,C 6,C 35) -147.10 0.000072 -0.68 -147.78
291. D(H 53,C 8,C 7,H 51) 176.10 -0.000025 0.55 176.65
292. D(H 53,C 8,C 7,H 50) 58.66 -0.000036 0.51 59.17
293. D(H 52,C 8,C 7,H 51) 57.50 -0.000033 0.53 58.03
294. D(H 52,C 8,C 7,C 6) 178.44 -0.000038 0.43 178.87
295. D(H 52,C 8,C 7,H 50) -59.94 -0.000045 0.49 -59.45
296. D(C 9,C 8,C 7,H 51) -64.05 -0.000056 0.54 -63.52
297. D(H 53,C 8,C 7,C 6) -62.96 -0.000029 0.45 -62.51
298. D(C 9,C 8,C 7,H 50) 178.51 -0.000068 0.49 179.00
299. D(C 9,C 8,C 7,C 6) 56.89 -0.000060 0.43 57.32
300. D(H 55,C 9,C 8,H 53) -58.65 0.000015 -0.04 -58.69
301. D(H 55,C 9,C 8,C 7) -178.49 0.000018 -0.01 -178.49
302. D(H 55,C 9,C 8,H 52) 59.95 0.000021 -0.02 59.94
303. D(H 54,C 9,C 8,H 52) -57.83 0.000002 0.01 -57.82
304. D(H 54,C 9,C 8,H 53) -176.43 -0.000004 -0.01 -176.45
305. D(C 10,C 9,C 8,H 53) 62.79 0.000001 -0.00 62.78
306. D(H 54,C 9,C 8,C 7) 63.73 -0.000001 0.02 63.75
307. D(C 10,C 9,C 8,H 52) -178.61 0.000006 0.02 -178.59
308. D(C 10,C 9,C 8,C 7) -57.05 0.000004 0.03 -57.02
309. D(C 11,C 10,C 9,C 8) -154.00 0.000000 -0.11 -154.12
310. D(C 11,C 10,C 9,H 54) 85.24 0.000011 -0.10 85.14
311. D(C 35,C 10,C 9,H 55) 147.36 0.000027 -0.28 147.07
312. D(C 35,C 10,C 9,C 8) 26.56 0.000012 -0.30 26.26
313. D(C 11,C 10,C 9,H 55) -33.21 0.000014 -0.10 -33.30
314. D(C 35,C 10,C 9,H 54) -94.20 0.000023 -0.29 -94.49
315. D(C 37,C 11,C 10,C 35) -6.04 -0.000022 0.30 -5.74
316. D(C 37,C 11,C 10,C 9) 174.53 -0.000010 0.11 174.64
317. D(C 12,C 11,C 10,C 35) 179.10 -0.000000 0.19 179.29
318. D(C 12,C 11,C 10,C 9) -0.32 0.000012 -0.00 -0.33
319. D(H 57,C 12,C 11,C 37) 151.65 -0.000043 0.84 152.49
320. D(H 57,C 12,C 11,C 10) -33.37 -0.000065 0.96 -32.41
321. D(H 56,C 12,C 11,C 37) -90.32 -0.000066 0.87 -89.44
322. D(H 56,C 12,C 11,C 10) 84.66 -0.000088 0.99 85.65
323. D(C 13,C 12,C 11,C 37) 30.39 -0.000041 0.65 31.05
324. D(C 13,C 12,C 11,C 10) -154.63 -0.000063 0.77 -153.86
325. D(H 59,C 13,C 12,H 56) -53.20 -0.000000 -0.30 -53.50
326. D(H 58,C 13,C 12,H 57) -53.67 0.000017 -0.32 -53.99
327. D(H 58,C 13,C 12,H 56) -171.03 0.000025 -0.36 -171.39
328. D(H 58,C 13,C 12,C 11) 68.70 -0.000043 -0.11 68.60
329. D(H 59,C 13,C 12,C 11) -173.47 -0.000069 -0.05 -173.52
330. D(C 14,C 13,C 12,H 57) -172.58 0.000034 -0.36 -172.94
331. D(C 14,C 13,C 12,H 56) 70.06 0.000042 -0.40 69.66
332. D(H 59,C 13,C 12,H 57) 64.15 -0.000008 -0.26 63.90
333. D(C 14,C 13,C 12,C 11) -50.21 -0.000026 -0.15 -50.35
334. D(C 38,C 14,C 13,H 58) -77.80 0.000045 -0.49 -78.29
335. D(C 38,C 14,C 13,H 59) 164.49 0.000053 -0.50 163.99
336. D(C 15,C 14,C 13,H 58) 98.41 0.000035 -0.25 98.15
337. D(C 15,C 14,C 13,H 59) -19.31 0.000043 -0.26 -19.57
338. D(C 38,C 14,C 13,C 12) 41.55 0.000053 -0.46 41.10
339. D(C 15,C 14,C 13,C 12) -142.24 0.000043 -0.22 -142.46
340. D(H 60,C 15,C 14,C 38) 179.88 0.000017 -0.11 179.77
341. D(H 60,C 15,C 14,C 13) 3.77 0.000030 -0.37 3.39
342. D(C 16,C 15,C 14,C 38) -0.86 0.000007 -0.11 -0.98
343. D(C 16,C 15,C 14,C 13) -176.98 0.000020 -0.37 -177.35
344. D(H 61,C 16,C 15,C 14) -176.32 0.000003 0.02 -176.30
345. D(C 17,C 16,C 15,H 60) -175.97 0.000000 -0.06 -176.03
346. D(C 17,C 16,C 15,C 14) 4.78 0.000010 -0.06 4.71
347. D(H 61,C 16,C 15,H 60) 2.94 -0.000006 0.02 2.96
348. D(C 39,C 17,C 16,H 61) 179.66 -0.000011 0.10 179.76
349. D(C 39,C 17,C 16,C 15) -1.44 -0.000018 0.18 -1.26
350. D(C 18,C 17,C 16,H 61) 2.95 -0.000014 0.14 3.09
351. D(C 18,C 17,C 16,C 15) -178.15 -0.000020 0.22 -177.92
352. D(H 63,C 18,C 17,C 39) 162.14 -0.000001 -0.07 162.07
353. D(H 62,C 18,C 17,C 39) -80.10 0.000010 -0.11 -80.21
354. D(H 62,C 18,C 17,C 16) 96.65 0.000013 -0.16 96.50
355. D(H 63,C 18,C 17,C 16) -21.11 0.000002 -0.11 -21.22
356. D(C 19,C 18,C 17,C 39) 39.39 -0.000001 -0.09 39.30
357. D(C 19,C 18,C 17,C 16) -143.86 0.000002 -0.13 -143.99
358. D(H 65,C 19,C 18,H 63) 62.35 -0.000008 0.22 62.57
359. D(H 65,C 19,C 18,C 17) -174.88 -0.000015 0.24 -174.64
360. D(H 64,C 19,C 18,H 63) -55.70 -0.000005 0.23 -55.47
361. D(H 64,C 19,C 18,H 62) -173.88 -0.000004 0.26 -173.62
362. D(H 64,C 19,C 18,C 17) 67.06 -0.000012 0.26 67.32
363. D(C 20,C 19,C 18,H 63) -174.57 -0.000011 0.21 -174.36
364. D(H 65,C 19,C 18,H 62) -55.82 -0.000007 0.24 -55.58
365. D(C 20,C 19,C 18,H 62) 67.25 -0.000010 0.24 67.49
366. D(C 20,C 19,C 18,C 17) -51.80 -0.000018 0.24 -51.57
367. D(C 40,C 20,C 19,H 65) 159.91 0.000001 -0.15 159.76
368. D(C 40,C 20,C 19,H 64) -82.71 0.000016 -0.19 -82.90
369. D(C 40,C 20,C 19,C 18) 36.71 -0.000001 -0.14 36.57
370. D(C 21,C 20,C 19,H 65) -24.26 0.000002 -0.17 -24.43
371. D(C 21,C 20,C 19,H 64) 93.13 0.000017 -0.21 92.92
372. D(C 21,C 20,C 19,C 18) -147.46 0.000000 -0.16 -147.62
373. D(C 22,C 21,C 20,C 19) -173.82 -0.000011 0.14 -173.68
374. D(H 66,C 21,C 20,C 40) -179.53 -0.000011 0.09 -179.44
375. D(H 66,C 21,C 20,C 19) 4.71 -0.000011 0.11 4.82
376. D(C 22,C 21,C 20,C 40) 1.94 -0.000010 0.12 2.06
377. D(C 42,C 22,C 21,H 66) -175.89 0.000003 0.05 -175.84
378. D(C 42,C 22,C 21,C 20) 2.67 0.000003 0.02 2.70
379. D(C 23,C 22,C 21,H 66) 3.16 0.000009 -0.01 3.15
380. D(C 23,C 22,C 21,C 20) -178.28 0.000009 -0.04 -178.31
381. D(H 67,C 23,C 22,C 42) -178.59 -0.000002 0.07 -178.52
382. D(H 67,C 23,C 22,C 21) 2.37 -0.000008 0.13 2.50
383. D(C 24,C 23,C 22,C 42) 1.72 -0.000017 0.13 1.86
384. D(C 24,C 23,C 22,C 21) -177.32 -0.000023 0.19 -177.12
385. D(C 29,C 24,C 23,H 67) -178.34 -0.000005 0.07 -178.28
386. D(C 29,C 24,C 23,C 22) 1.35 0.000009 0.00 1.35
387. D(C 25,C 24,C 23,H 67) 0.42 0.000008 -0.04 0.38
388. D(C 25,C 24,C 23,C 22) -179.89 0.000022 -0.10 -179.99
389. D(H 68,C 25,C 24,C 29) 179.76 -0.000013 0.12 179.87
390. D(H 68,C 25,C 24,C 23) 0.99 -0.000026 0.22 1.21
391. D(C 26,C 25,C 24,C 29) 0.06 -0.000025 0.17 0.23
392. D(C 26,C 25,C 24,C 23) -178.71 -0.000038 0.27 -178.44
393. D(H 69,C 26,C 25,H 68) 0.57 0.000004 -0.01 0.56
394. D(H 69,C 26,C 25,C 24) -179.74 0.000016 -0.07 -179.80
395. D(C 27,C 26,C 25,H 68) -178.84 -0.000005 0.02 -178.82
396. D(C 27,C 26,C 25,C 24) 0.85 0.000007 -0.03 0.81
397. D(C 28,C 27,C 26,H 69) 179.94 0.000013 -0.11 179.83
398. D(C 28,C 27,C 26,C 25) -0.64 0.000022 -0.14 -0.78
399. D(C 0,C 27,C 26,H 69) -0.28 0.000030 -0.28 -0.57
400. D(C 0,C 27,C 26,C 25) 179.14 0.000039 -0.31 178.83
401. D(C 28,C 27,C 0,H 43) 168.80 0.000010 -0.12 168.68
402. D(C 28,C 27,C 0,C 1) -12.97 -0.000016 0.03 -12.94
403. D(C 26,C 27,C 0,H 43) -10.98 -0.000008 0.05 -10.93
404. D(C 26,C 27,C 0,C 1) 167.25 -0.000034 0.20 167.45
405. D(C 33,C 28,C 27,C 26) 173.12 -0.000007 0.01 173.13
406. D(C 33,C 28,C 27,C 0) -6.66 -0.000024 0.18 -6.48
407. D(C 29,C 28,C 27,C 26) -0.50 -0.000031 0.18 -0.32
408. D(C 29,C 28,C 27,C 0) 179.71 -0.000049 0.35 180.06
409. D(C 30,C 29,C 28,C 33) 8.67 0.000012 0.03 8.71
410. D(C 30,C 29,C 28,C 27) -177.77 0.000033 -0.14 -177.91
411. D(C 24,C 29,C 28,C 33) -172.15 -0.000007 0.12 -172.03
412. D(C 24,C 29,C 28,C 27) 1.40 0.000013 -0.05 1.35
413. D(C 30,C 29,C 24,C 25) 178.01 -0.000005 -0.04 177.97
414. D(C 30,C 29,C 24,C 23) -3.18 0.000008 -0.14 -3.32
415. D(C 28,C 29,C 24,C 25) -1.17 0.000015 -0.12 -1.29
416. D(C 28,C 29,C 24,C 23) 177.64 0.000028 -0.23 177.41
417. D(C 42,C 30,C 29,C 28) -178.92 -0.000036 0.22 -178.70
418. D(C 42,C 30,C 29,C 24) 1.91 -0.000017 0.13 2.04
419. D(C 31,C 30,C 29,C 28) 5.30 -0.000016 0.12 5.42
420. D(C 31,C 30,C 29,C 24) -173.86 0.000003 0.03 -173.84
421. D(C 34,C 31,C 30,C 42) -1.62 0.000007 -0.20 -1.82
422. D(C 34,C 31,C 30,C 29) 174.13 -0.000011 -0.09 174.04
423. D(C 32,C 31,C 30,C 42) 179.54 0.000025 -0.19 179.35
424. D(C 32,C 31,C 30,C 29) -4.70 0.000007 -0.09 -4.79
425. D(C 33,C 32,C 31,C 34) 171.34 0.000030 -0.08 171.25
426. D(C 33,C 32,C 31,C 30) -9.83 0.000013 -0.09 -9.92
427. D(C 5,C 32,C 31,C 34) -6.16 -0.000024 0.20 -5.95
428. D(C 5,C 32,C 31,C 30) 172.68 -0.000041 0.20 172.88
429. D(C 33,C 32,C 5,C 6) -175.72 -0.000018 0.08 -175.64
430. D(C 33,C 32,C 5,C 4) 6.78 -0.000003 0.24 7.02
431. D(C 31,C 32,C 5,C 6) 1.76 0.000037 -0.21 1.55
432. D(C 31,C 32,C 5,C 4) -175.74 0.000051 -0.05 -175.79
433. D(H 70,C 33,C 32,C 5) 84.00 0.000008 0.05 84.05
434. D(C 28,C 33,C 32,C 31) 22.34 -0.000029 0.23 22.58
435. D(C 28,C 33,C 32,C 5) -160.15 0.000025 -0.06 -160.21
436. D(C 2,C 33,C 32,C 5) -32.02 -0.000009 0.06 -31.96
437. D(H 70,C 33,C 28,C 29) 94.71 0.000032 -0.30 94.41
438. D(H 70,C 33,C 28,C 27) -78.97 0.000014 -0.14 -79.11
439. D(C 32,C 33,C 28,C 29) -21.86 0.000011 -0.20 -22.06
440. D(C 32,C 33,C 28,C 27) 164.45 -0.000007 -0.04 164.42
441. D(C 2,C 33,C 28,C 29) -149.58 0.000075 -0.35 -149.93
442. D(C 2,C 33,C 28,C 27) 36.73 0.000057 -0.18 36.55
443. D(H 70,C 33,C 2,H 45) -173.05 0.000014 -0.12 -173.17
444. D(H 70,C 33,C 2,C 3) -55.65 -0.000010 -0.10 -55.75
445. D(H 70,C 33,C 2,C 1) 68.16 0.000000 -0.06 68.11
446. D(C 32,C 33,C 2,H 45) -57.26 0.000029 -0.16 -57.42
447. D(C 32,C 33,C 2,C 3) 60.14 0.000005 -0.14 60.01
448. D(C 2,C 33,C 32,C 31) 150.48 -0.000063 0.36 150.83
449. D(C 32,C 33,C 2,C 1) -176.05 0.000015 -0.10 -176.14
450. D(C 28,C 33,C 2,H 45) 72.24 -0.000022 -0.06 72.18
451. D(C 28,C 33,C 2,C 3) -170.36 -0.000046 -0.03 -170.39
452. D(H 70,C 33,C 32,C 31) -93.50 -0.000046 0.34 -93.16
453. D(C 28,C 33,C 2,C 1) -46.54 -0.000036 0.00 -46.54
454. D(C 36,C 34,C 31,C 32) -174.84 -0.000011 0.05 -174.79
455. D(C 36,C 34,C 31,C 30) 6.30 0.000006 0.06 6.36
456. D(C 35,C 34,C 31,C 32) 4.49 0.000000 -0.04 4.46
457. D(C 35,C 34,C 31,C 30) -174.36 0.000017 -0.03 -174.39
458. D(C 10,C 35,C 34,C 31) -178.31 0.000035 -0.33 -178.64
459. D(C 6,C 35,C 34,C 36) -179.18 0.000025 -0.22 -179.40
460. D(C 6,C 35,C 34,C 31) 1.48 0.000014 -0.13 1.34
461. D(C 34,C 35,C 10,C 11) 5.19 -0.000031 0.16 5.35
462. D(C 34,C 35,C 10,C 9) -175.38 -0.000043 0.35 -175.03
463. D(C 6,C 35,C 10,C 11) -174.59 -0.000009 -0.05 -174.63
464. D(C 6,C 35,C 10,C 9) 4.85 -0.000021 0.14 4.99
465. D(C 34,C 35,C 6,C 7) 175.19 -0.000016 0.16 175.35
466. D(C 34,C 35,C 6,C 5) -5.92 -0.000008 0.14 -5.78
467. D(C 10,C 35,C 6,C 7) -5.03 -0.000038 0.36 -4.67
468. D(C 10,C 35,C 34,C 36) 1.04 0.000047 -0.42 0.61
469. D(C 10,C 35,C 6,C 5) 173.86 -0.000030 0.35 174.21
470. D(C 41,C 36,C 34,C 35) 174.08 -0.000028 0.28 174.36
471. D(C 41,C 36,C 34,C 31) -6.58 -0.000016 0.19 -6.39
472. D(C 37,C 36,C 34,C 35) -6.37 -0.000018 0.23 -6.14
473. D(C 37,C 36,C 34,C 31) 172.97 -0.000006 0.14 173.11
474. D(C 38,C 37,C 36,C 34) -179.36 -0.000029 0.39 -178.96
475. D(C 11,C 37,C 36,C 41) -174.86 -0.000023 0.18 -174.68
476. D(C 11,C 37,C 36,C 34) 5.59 -0.000033 0.23 5.82
477. D(C 38,C 37,C 11,C 12) 0.65 0.000019 -0.54 0.11
478. D(C 38,C 37,C 11,C 10) -174.36 0.000052 -0.67 -175.03
479. D(C 36,C 37,C 11,C 12) 175.63 0.000024 -0.38 175.26
480. D(C 38,C 37,C 36,C 41) 0.19 -0.000019 0.34 0.54
481. D(C 36,C 37,C 11,C 10) 0.62 0.000056 -0.50 0.12
482. D(C 39,C 38,C 37,C 36) -7.59 -0.000001 -0.07 -7.66
483. D(C 39,C 38,C 37,C 11) 167.40 0.000001 0.10 167.51
484. D(C 14,C 38,C 37,C 36) 173.43 0.000004 -0.25 173.18
485. D(C 14,C 38,C 37,C 11) -11.57 0.000005 -0.09 -11.66
486. D(C 39,C 38,C 14,C 15) -6.21 -0.000017 0.17 -6.04
487. D(C 39,C 38,C 14,C 13) 170.11 -0.000020 0.38 170.49
488. D(C 37,C 38,C 14,C 15) 172.78 -0.000021 0.35 173.13
489. D(C 37,C 38,C 14,C 13) -10.91 -0.000024 0.57 -10.34
490. D(C 40,C 39,C 38,C 14) -170.47 0.000013 -0.07 -170.55
491. D(C 17,C 39,C 38,C 37) -169.54 0.000012 -0.23 -169.77
492. D(C 17,C 39,C 38,C 14) 9.45 0.000008 -0.05 9.40
493. D(C 40,C 39,C 17,C 18) -8.90 0.000007 -0.14 -9.04
494. D(C 40,C 39,C 17,C 16) 174.26 0.000003 -0.10 174.16
495. D(C 38,C 39,C 17,C 18) 171.18 0.000012 -0.17 171.01
496. D(C 40,C 39,C 38,C 37) 10.53 0.000018 -0.26 10.28
497. D(C 38,C 39,C 17,C 16) -5.66 0.000008 -0.12 -5.79
498. D(C 41,C 40,C 20,C 21) -5.07 0.000007 -0.11 -5.17
499. D(C 41,C 40,C 20,C 19) 170.84 0.000008 -0.13 170.72
500. D(C 39,C 40,C 20,C 21) 178.07 0.000007 -0.08 178.00
501. D(C 39,C 40,C 20,C 19) -6.02 0.000008 -0.10 -6.12
502. D(C 41,C 40,C 39,C 38) -6.08 -0.000018 0.30 -5.78
503. D(C 41,C 40,C 39,C 17) 173.99 -0.000012 0.28 174.27
504. D(C 20,C 40,C 39,C 38) 170.78 -0.000018 0.27 171.06
505. D(C 20,C 40,C 39,C 17) -9.14 -0.000013 0.25 -8.89
506. D(C 42,C 41,C 40,C 39) -179.64 0.000006 -0.08 -179.71
507. D(C 42,C 41,C 40,C 20) 3.48 0.000006 -0.05 3.44
508. D(C 36,C 41,C 40,C 39) -1.30 -0.000002 -0.03 -1.33
509. D(C 36,C 41,C 40,C 20) -178.18 -0.000002 0.00 -178.18
510. D(C 42,C 41,C 36,C 37) -177.41 0.000011 -0.25 -177.66
511. D(C 42,C 41,C 36,C 34) 2.14 0.000021 -0.30 1.84
512. D(C 40,C 41,C 36,C 37) 4.25 0.000019 -0.30 3.95
513. D(C 40,C 41,C 36,C 34) -176.20 0.000030 -0.35 -176.55
514. D(C 30,C 42,C 41,C 36) 2.54 -0.000010 0.16 2.70
515. D(C 22,C 42,C 41,C 40) 1.13 -0.000013 0.18 1.32
516. D(C 22,C 42,C 41,C 36) -177.22 -0.000004 0.14 -177.08
517. D(C 41,C 42,C 30,C 31) -2.80 -0.000003 0.09 -2.71
518. D(C 41,C 42,C 30,C 29) -178.58 0.000014 -0.02 -178.60
519. D(C 22,C 42,C 30,C 31) 176.96 -0.000008 0.11 177.07
520. D(C 22,C 42,C 30,C 29) 1.17 0.000009 0.01 1.18
521. D(C 41,C 42,C 22,C 23) 176.75 0.000003 -0.12 176.63
522. D(C 41,C 42,C 22,C 21) -4.18 0.000009 -0.17 -4.35
523. D(C 30,C 42,C 22,C 23) -3.01 0.000008 -0.14 -3.15
524. D(C 30,C 42,C 41,C 40) -179.11 -0.000019 0.21 -178.90
525. D(C 30,C 42,C 22,C 21) 176.06 0.000014 -0.20 175.87
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 67 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.978996 -2.648296 4.464111
C 5.847526 -2.155598 3.234065
C 6.960610 -1.394946 2.575421
C 6.960710 -1.515339 1.056984
C 8.019052 -0.591976 0.458612
C 9.324245 -0.536752 1.218094
C 10.401392 0.134172 0.649158
C 10.258508 0.802310 -0.689631
C 11.251051 1.945719 -0.829931
C 12.666452 1.426649 -0.634627
C 12.809607 0.750655 0.702000
C 14.030392 0.678355 1.324538
C 15.267642 1.263697 0.692510
C 16.539601 0.567417 1.164131
C 16.587762 0.481202 2.657727
C 17.751882 0.631404 3.369764
C 17.759504 0.488247 4.759555
C 16.625836 0.100685 5.430209
C 16.585081 -0.019042 6.925557
C 15.705847 -1.189570 7.351305
C 14.354737 -1.125570 6.699911
C 13.238506 -1.583087 7.325171
C 11.981458 -1.646485 6.665190
C 10.835677 -2.081170 7.314321
C 9.617444 -2.196132 6.640859
C 8.438148 -2.637359 7.285903
C 7.270690 -2.769980 6.596177
C 7.210950 -2.486736 5.215098
C 8.349711 -2.054004 4.559957
C 9.560352 -1.886934 5.251744
C 10.711441 -1.401977 4.585811
C 10.626232 -0.963290 3.217411
C 9.442048 -1.098316 2.493399
C 8.313675 -1.906306 3.067536
C 11.754620 -0.364903 2.609690
C 11.649367 0.177773 1.306875
C 12.994620 -0.321134 3.294965
C 14.141163 0.141001 2.634571
C 15.392468 0.159642 3.329990
C 15.435493 -0.129051 4.708639
C 14.275583 -0.650961 5.357614
C 13.074148 -0.757332 4.650767
C 11.912871 -1.270050 5.290548
H 5.162318 -3.161092 4.952509
H 4.916896 -2.235985 2.690606
H 6.856797 -0.331887 2.843742
H 5.981752 -1.253381 0.648592
H 7.167754 -2.552937 0.783025
H 7.611545 0.425394 0.427818
H 8.212320 -0.893995 -0.573697
H 9.246915 1.190310 -0.814067
H 10.430582 0.067694 -1.484560
H 11.153227 2.411704 -1.812773
H 11.036839 2.703324 -0.072229
H 12.905683 0.713282 -1.431536
H 13.365281 2.260543 -0.711114
H 15.320183 2.326388 0.958433
H 15.214193 1.192125 -0.393960
H 16.553159 -0.453131 0.763676
H 17.419244 1.086743 0.779008
H 18.670680 0.874408 2.854769
H 18.673611 0.669609 5.307345
H 16.167037 0.908786 7.333331
H 17.593667 -0.133389 7.327578
H 16.185862 -2.125175 7.040636
H 15.602530 -1.215725 8.437879
H 13.293165 -1.935354 8.346393
H 10.885157 -2.342850 8.362301
H 8.485110 -2.873183 8.339571
H 6.372751 -3.104657 7.096527
H 8.431336 -2.933705 2.671896
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.298665 -5.004554 8.435948
1 C 6.0000 0 12.011 11.050222 -4.073490 6.111498
2 C 6.0000 0 12.011 13.153646 -2.636066 4.866841
3 C 6.0000 0 12.011 13.153836 -2.863577 1.997410
4 C 6.0000 0 12.011 15.153812 -1.118673 0.866651
5 C 6.0000 0 12.011 17.620269 -1.014315 2.301865
6 C 6.0000 0 12.011 19.655781 0.253549 1.226731
7 C 6.0000 0 12.011 19.385771 1.516146 -1.303214
8 C 6.0000 0 12.011 21.261404 3.676876 -1.568342
9 C 6.0000 0 12.011 23.936126 2.695977 -1.199271
10 C 6.0000 0 12.011 24.206649 1.418532 1.326588
11 C 6.0000 0 12.011 26.513599 1.281905 2.503015
12 C 6.0000 0 12.011 28.851663 2.388041 1.308654
13 C 6.0000 0 12.011 31.255316 1.072263 2.199888
14 C 6.0000 0 12.011 31.346327 0.909340 5.022376
15 C 6.0000 0 12.011 33.546194 1.193180 6.367932
16 C 6.0000 0 12.011 33.560598 0.922654 8.994256
17 C 6.0000 0 12.011 31.418277 0.190267 10.261609
18 C 6.0000 0 12.011 31.341261 -0.035984 13.087406
19 C 6.0000 0 12.011 29.679750 -2.247961 13.891952
20 C 6.0000 0 12.011 27.126522 -2.127019 12.660997
21 C 6.0000 0 12.011 25.017152 -2.991602 13.842568
22 C 6.0000 0 12.011 22.641674 -3.111405 12.595384
23 C 6.0000 0 12.011 20.476463 -3.932842 13.822064
24 C 6.0000 0 12.011 18.174335 -4.150088 12.549404
25 C 6.0000 0 12.011 15.945789 -4.983887 13.768361
26 C 6.0000 0 12.011 13.739612 -5.234503 12.464967
27 C 6.0000 0 12.011 13.626721 -4.699250 9.855107
28 C 6.0000 0 12.011 15.778667 -3.881505 8.617069
29 C 6.0000 0 12.011 18.066447 -3.565788 9.924358
30 C 6.0000 0 12.011 20.241690 -2.649354 8.665927
31 C 6.0000 0 12.011 20.080668 -1.820354 6.080025
32 C 6.0000 0 12.011 17.842885 -2.075517 4.711842
33 C 6.0000 0 12.011 15.710568 -3.602397 5.796803
34 C 6.0000 0 12.011 22.213013 -0.689566 4.931599
35 C 6.0000 0 12.011 22.014113 0.335942 2.469635
36 C 6.0000 0 12.011 24.556274 -0.606855 6.226582
37 C 6.0000 0 12.011 26.722925 0.266454 4.978618
38 C 6.0000 0 12.011 29.087548 0.301680 6.292770
39 C 6.0000 0 12.011 29.168855 -0.243871 8.898038
40 C 6.0000 0 12.011 26.976942 -1.230138 10.124424
41 C 6.0000 0 12.011 24.706559 -1.431150 8.788676
42 C 6.0000 0 12.011 22.512064 -2.400047 9.997687
43 H 1.0000 0 1.008 9.755367 -5.973599 9.358886
44 H 1.0000 0 1.008 9.291587 -4.225400 5.084509
45 H 1.0000 0 1.008 12.957468 -0.627176 5.373894
46 H 1.0000 0 1.008 11.303873 -2.368546 1.225662
47 H 1.0000 0 1.008 13.545092 -4.824351 1.479703
48 H 1.0000 0 1.008 14.383735 0.803877 0.808459
49 H 1.0000 0 1.008 15.519035 -1.689406 -1.084130
50 H 1.0000 0 1.008 17.474136 2.249359 -1.538363
51 H 1.0000 0 1.008 19.710943 0.127922 -2.805412
52 H 1.0000 0 1.008 21.076545 4.557461 -3.425644
53 H 1.0000 0 1.008 20.856603 5.108542 -0.136493
54 H 1.0000 0 1.008 24.388206 1.347908 -2.705211
55 H 1.0000 0 1.008 25.256720 4.271806 -1.343811
56 H 1.0000 0 1.008 28.950951 4.396236 1.811176
57 H 1.0000 0 1.008 28.750658 2.252790 -0.744477
58 H 1.0000 0 1.008 31.280937 -0.856294 1.443138
59 H 1.0000 0 1.008 32.917600 2.053646 1.472112
60 H 1.0000 0 1.008 35.282472 1.652391 5.394731
61 H 1.0000 0 1.008 35.288011 1.265377 10.029428
62 H 1.0000 0 1.008 30.551273 1.717356 13.857986
63 H 1.0000 0 1.008 33.247212 -0.252069 13.847115
64 H 1.0000 0 1.008 30.586847 -4.015999 13.304873
65 H 1.0000 0 1.008 29.484508 -2.297388 15.945281
66 H 1.0000 0 1.008 25.120441 -3.657289 15.772397
67 H 1.0000 0 1.008 20.569966 -4.427345 15.802459
68 H 1.0000 0 1.008 16.034534 -5.429529 15.759506
69 H 1.0000 0 1.008 12.042755 -5.866952 13.410493
70 H 1.0000 0 1.008 15.932916 -5.543900 5.049152
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:07.045
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.81478929054359
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5169648 -0.108517E+03 0.386E-02 1.50 0.0 T
2 -108.5169649 -0.153193E-06 0.226E-02 1.50 1.0 T
3 -108.5169645 0.429107E-06 0.223E-03 1.50 5.3 T
4 -108.5169650 -0.522105E-06 0.489E-04 1.50 24.3 T
5 -108.5169650 -0.519232E-08 0.282E-04 1.50 42.1 T
*** convergence criteria satisfied after 5 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6501360 -17.6911
... ... ... ...
94 2.0000 -0.3842281 -10.4554
95 2.0000 -0.3828691 -10.4184
96 2.0000 -0.3815487 -10.3825
97 2.0000 -0.3745022 -10.1907
98 2.0000 -0.3672602 -9.9937
99 2.0000 -0.3631439 -9.8816
100 2.0000 -0.3346690 -9.1068 (HOMO)
101 -0.2793921 -7.6026 (LUMO)
102 -0.2452273 -6.6730
103 -0.2396538 -6.5213
104 -0.2283447 -6.2136
105 -0.2188082 -5.9541
... ... ...
200 0.7625770 20.7508
-------------------------------------------------------------
HL-Gap 0.0552768 Eh 1.5042 eV
Fermi-level -0.3070305 Eh -8.3547 eV
SCC (total) 0 d, 0 h, 0 min, 0.132 sec
SCC setup ... 0 min, 0.001 sec ( 0.467%)
Dispersion ... 0 min, 0.002 sec ( 1.212%)
classical contributions ... 0 min, 0.000 sec ( 0.268%)
integral evaluation ... 0 min, 0.021 sec ( 15.789%)
iterations ... 0 min, 0.035 sec ( 26.781%)
molecular gradient ... 0 min, 0.073 sec ( 54.851%)
printout ... 0 min, 0.001 sec ( 0.621%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.584605536058 Eh ::
:: gradient norm 0.000727678021 Eh/a0 ::
:: HOMO-LUMO gap 1.504158848626 eV ::
::.................................................::
:: SCC energy -108.516965013990 Eh ::
:: -> isotropic ES 0.005512100129 Eh ::
:: -> anisotropic ES 0.011797687537 Eh ::
:: -> anisotropic XC 0.046776819050 Eh ::
:: -> dispersion -0.113168351543 Eh ::
:: repulsion energy 1.932603444070 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.584605536058 Eh |
| GRADIENT NORM 0.000727678021 Eh/α |
| HOMO-LUMO GAP 1.504158848626 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:07.209
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.164 sec
* cpu-time: 0 d, 0 h, 0 min, 0.163 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.133 sec
* cpu-time: 0 d, 0 h, 0 min, 0.132 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.584605536060
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.584605536 Eh
Current gradient norm .... 0.000727678 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 .... 0.999814074
Lowest eigenvalues of augmented Hessian:
-0.000003098 0.002617003 0.004313840 0.007422955 0.014254324
Length of the computed step .... 0.019286153
The final length of the internal step .... 0.019286153
Converting the step to cartesian space:
Initial RMS(Int)= 0.0008417167
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0037803118 RMS(Int)= 0.0008411598
Iter 1: RMS(Cart)= 0.0000048129 RMS(Int)= 0.0000020417
Iter 2: RMS(Cart)= 0.0000000151 RMS(Int)= 0.0000000063
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000202957 0.0000050000 NO
RMS gradient 0.0000193013 0.0001000000 YES
MAX gradient 0.0001206459 0.0003000000 YES
RMS step 0.0008417167 0.0020000000 YES
MAX step 0.0040675352 0.0040000000 NO
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.04
Max(Dihed) 0.23 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) 1.3316 -0.000008 0.0000 1.3316
2. B(C 2,C 1) 1.5005 0.000005 0.0000 1.5005
3. B(C 3,C 2) 1.5232 -0.000018 -0.0000 1.5232
4. B(C 4,C 3) 1.5267 -0.000022 -0.0000 1.5267
5. B(C 5,C 4) 1.5111 -0.000001 0.0000 1.5111
6. B(C 6,C 5) 1.3907 -0.000004 -0.0000 1.3907
7. B(C 7,C 6) 1.5031 -0.000040 0.0000 1.5031
8. B(C 8,C 7) 1.5206 -0.000034 0.0000 1.5206
9. B(C 9,C 8) 1.5202 0.000004 0.0000 1.5202
10. B(C 10,C 9) 1.5047 0.000031 0.0000 1.5047
11. B(C 11,C 10) 1.3723 0.000121 -0.0001 1.3722
12. B(C 12,C 11) 1.5076 0.000049 -0.0001 1.5076
13. B(C 13,C 12) 1.5248 0.000096 -0.0001 1.5247
14. B(C 14,C 13) 1.4969 -0.000021 0.0001 1.4969
15. B(C 15,C 14) 1.3729 -0.000044 0.0001 1.3729
16. B(C 16,C 15) 1.3972 -0.000047 0.0000 1.3972
17. B(C 17,C 16) 1.3730 -0.000061 0.0001 1.3731
18. B(C 18,C 17) 1.5007 -0.000008 0.0000 1.5007
19. B(C 19,C 18) 1.5246 -0.000007 -0.0000 1.5246
20. B(C 20,C 19) 1.5013 -0.000014 0.0000 1.5013
21. B(C 21,C 20) 1.3588 -0.000023 0.0000 1.3588
22. B(C 22,C 21) 1.4212 -0.000040 0.0000 1.4212
23. B(C 23,C 22) 1.3868 0.000004 0.0000 1.3868
24. B(C 24,C 23) 1.3967 -0.000016 0.0000 1.3968
25. B(C 25,C 24) 1.4147 -0.000009 0.0000 1.4148
26. B(C 26,C 25) 1.3625 0.000006 0.0000 1.3625
27. B(C 27,C 26) 1.4111 -0.000015 0.0000 1.4111
28. B(C 27,C 0) 1.4518 0.000002 0.0000 1.4518
29. B(C 28,C 27) 1.3832 0.000019 -0.0000 1.3832
30. B(C 29,C 28) 1.4043 -0.000022 0.0000 1.4043
31. B(C 29,C 24) 1.4243 0.000004 -0.0000 1.4242
32. B(C 30,C 29) 1.4155 0.000007 -0.0000 1.4155
33. B(C 31,C 30) 1.4395 -0.000024 0.0000 1.4396
34. B(C 32,C 31) 1.3945 -0.000002 -0.0000 1.3945
35. B(C 32,C 5) 1.3984 -0.000034 0.0001 1.3985
36. B(C 33,C 32) 1.5019 -0.000010 -0.0000 1.5019
37. B(C 33,C 28) 1.5001 -0.000004 -0.0000 1.5001
38. B(C 33,C 2) 1.5279 -0.000005 -0.0000 1.5279
39. B(C 34,C 31) 1.4144 0.000010 -0.0000 1.4144
40. B(C 35,C 34) 1.4152 0.000036 -0.0001 1.4152
41. B(C 35,C 10) 1.4284 -0.000011 0.0000 1.4284
42. B(C 35,C 6) 1.4114 0.000038 -0.0000 1.4114
43. B(C 36,C 34) 1.4174 -0.000004 -0.0000 1.4174
44. B(C 37,C 36) 1.4015 0.000040 -0.0000 1.4015
45. B(C 37,C 11) 1.4203 0.000004 0.0000 1.4203
46. B(C 38,C 37) 1.4317 0.000051 -0.0000 1.4317
47. B(C 38,C 14) 1.4086 0.000043 -0.0001 1.4085
48. B(C 39,C 38) 1.4092 0.000031 0.0000 1.4092
49. B(C 39,C 17) 1.4108 0.000015 -0.0000 1.4108
50. B(C 40,C 39) 1.4279 0.000007 0.0000 1.4279
51. B(C 40,C 20) 1.4259 0.000009 -0.0000 1.4259
52. B(C 41,C 40) 1.3980 -0.000010 -0.0000 1.3980
53. B(C 41,C 36) 1.4265 0.000034 -0.0000 1.4264
54. B(C 42,C 41) 1.4215 0.000015 0.0000 1.4215
55. B(C 42,C 30) 1.3991 -0.000000 -0.0000 1.3991
56. B(C 42,C 22) 1.4269 0.000005 -0.0000 1.4269
57. B(H 43,C 0) 1.0810 0.000001 -0.0000 1.0810
58. B(H 44,C 1) 1.0807 0.000000 -0.0000 1.0807
59. B(H 45,C 2) 1.1013 -0.000000 0.0000 1.1013
60. B(H 46,C 3) 1.0926 -0.000001 0.0000 1.0926
61. B(H 47,C 3) 1.0929 0.000004 -0.0000 1.0929
62. B(H 48,C 4) 1.0964 0.000008 0.0000 1.0964
63. B(H 49,C 4) 1.0928 0.000010 -0.0000 1.0928
64. B(H 50,C 7) 1.0906 0.000013 -0.0000 1.0905
65. B(H 51,C 7) 1.0960 0.000004 -0.0000 1.0960
66. B(H 52,C 8) 1.0921 0.000001 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 -0.000002 0.0000 1.0927
68. B(H 54,C 9) 1.0960 -0.000000 0.0000 1.0960
69. B(H 55,C 9) 1.0907 -0.000012 0.0000 1.0907
70. B(H 56,C 12) 1.0967 -0.000003 0.0000 1.0967
71. B(H 57,C 12) 1.0901 -0.000059 0.0000 1.0902
72. B(H 58,C 13) 1.0964 0.000015 -0.0000 1.0964
73. B(H 59,C 13) 1.0917 -0.000058 0.0001 1.0918
74. B(H 60,C 15) 1.0810 0.000003 -0.0000 1.0810
75. B(H 61,C 16) 1.0810 0.000007 -0.0000 1.0810
76. B(H 62,C 18) 1.0963 0.000008 -0.0000 1.0963
77. B(H 63,C 18) 1.0918 -0.000003 0.0000 1.0918
78. B(H 64,C 19) 1.0965 0.000001 -0.0000 1.0965
79. B(H 65,C 19) 1.0918 0.000002 0.0000 1.0918
80. B(H 66,C 21) 1.0817 0.000003 -0.0000 1.0817
81. B(H 67,C 23) 1.0813 0.000000 -0.0000 1.0813
82. B(H 68,C 25) 1.0808 -0.000000 0.0000 1.0808
83. B(H 69,C 26) 1.0810 0.000000 -0.0000 1.0810
84. B(H 70,C 33) 1.1072 -0.000004 0.0000 1.1072
85. A(C 1,C 0,C 27) 121.36 0.000007 0.00 121.37
86. A(C 27,C 0,H 43) 117.40 0.000001 -0.00 117.39
87. A(C 1,C 0,H 43) 121.22 -0.000008 0.00 121.22
88. A(C 0,C 1,C 2) 121.32 -0.000003 -0.00 121.32
89. A(C 0,C 1,H 44) 121.47 0.000000 0.00 121.47
90. A(C 2,C 1,H 44) 117.12 0.000003 0.00 117.12
91. A(C 33,C 2,H 45) 109.15 -0.000010 0.00 109.15
92. A(C 3,C 2,C 33) 107.13 0.000001 -0.02 107.12
93. A(C 1,C 2,H 45) 108.21 0.000004 -0.01 108.20
94. A(C 1,C 2,C 33) 110.24 -0.000003 0.01 110.24
95. A(C 1,C 2,C 3) 113.43 -0.000001 0.02 113.45
96. A(C 3,C 2,H 45) 108.61 0.000008 -0.00 108.61
97. A(C 2,C 3,C 4) 110.06 0.000001 -0.02 110.04
98. A(C 4,C 3,H 46) 109.25 0.000006 0.00 109.25
99. A(C 2,C 3,H 47) 108.96 -0.000009 0.01 108.97
100. A(C 4,C 3,H 47) 110.16 0.000002 -0.00 110.16
101. A(C 2,C 3,H 46) 110.71 -0.000004 0.01 110.72
102. A(H 46,C 3,H 47) 107.68 0.000004 0.00 107.68
103. A(C 3,C 4,H 48) 108.34 0.000000 0.01 108.34
104. A(C 3,C 4,H 49) 109.01 0.000019 -0.01 108.99
105. A(C 5,C 4,H 48) 107.53 -0.000005 -0.00 107.53
106. A(C 3,C 4,C 5) 115.08 0.000004 -0.01 115.07
107. A(H 48,C 4,H 49) 107.20 -0.000012 0.01 107.21
108. A(C 5,C 4,H 49) 109.40 -0.000007 0.02 109.41
109. A(C 4,C 5,C 6) 118.75 -0.000033 0.02 118.77
110. A(C 4,C 5,C 32) 121.09 0.000009 -0.01 121.08
111. A(C 6,C 5,C 32) 120.10 0.000024 -0.01 120.10
112. A(C 7,C 6,C 35) 119.04 0.000003 -0.03 119.01
113. A(C 5,C 6,C 35) 120.61 0.000029 0.00 120.61
114. A(C 5,C 6,C 7) 120.35 -0.000032 0.03 120.38
115. A(C 6,C 7,H 51) 109.46 -0.000011 -0.01 109.46
116. A(C 8,C 7,H 50) 109.11 0.000008 0.02 109.13
117. A(C 6,C 7,H 50) 110.36 -0.000016 0.03 110.39
118. A(C 6,C 7,C 8) 110.76 0.000025 -0.04 110.71
119. A(H 50,C 7,H 51) 107.54 0.000005 0.01 107.55
120. A(C 8,C 7,H 51) 109.55 -0.000012 -0.00 109.54
121. A(C 7,C 8,C 9) 109.82 -0.000001 -0.02 109.80
122. A(C 9,C 8,H 52) 110.16 0.000013 0.01 110.17
123. A(C 7,C 8,H 52) 110.21 -0.000006 0.01 110.22
124. A(C 9,C 8,H 53) 109.28 -0.000012 0.00 109.28
125. A(H 52,C 8,H 53) 108.10 0.000000 -0.00 108.10
126. A(C 7,C 8,H 53) 109.23 0.000006 -0.00 109.23
127. A(C 8,C 9,H 55) 109.06 -0.000013 0.00 109.06
128. A(C 10,C 9,H 55) 110.17 0.000008 -0.00 110.17
129. A(C 8,C 9,C 10) 110.86 0.000019 -0.00 110.86
130. A(C 10,C 9,H 54) 109.43 -0.000008 0.00 109.43
131. A(C 8,C 9,H 54) 109.39 0.000002 -0.00 109.39
132. A(H 54,C 9,H 55) 107.87 -0.000009 0.01 107.87
133. A(C 11,C 10,C 35) 120.62 -0.000040 -0.00 120.62
134. A(C 9,C 10,C 35) 118.63 -0.000032 0.01 118.63
135. A(C 9,C 10,C 11) 120.75 0.000072 -0.01 120.74
136. A(C 10,C 11,C 37) 120.51 -0.000017 -0.00 120.51
137. A(C 12,C 11,C 37) 118.01 0.000014 -0.02 117.99
138. A(C 10,C 11,C 12) 121.29 0.000005 0.01 121.31
139. A(H 56,C 12,H 57) 107.92 -0.000007 0.01 107.92
140. A(C 13,C 12,H 57) 108.61 0.000075 -0.01 108.60
141. A(C 11,C 12,C 13) 112.19 -0.000020 0.00 112.19
142. A(C 11,C 12,H 57) 110.62 0.000001 0.01 110.62
143. A(C 13,C 12,H 56) 109.12 -0.000010 -0.01 109.11
144. A(C 11,C 12,H 56) 108.29 -0.000040 0.00 108.29
145. A(C 12,C 13,C 14) 111.21 0.000068 -0.02 111.19
146. A(H 58,C 13,H 59) 107.70 0.000028 -0.01 107.69
147. A(C 12,C 13,H 59) 110.23 0.000054 -0.02 110.21
148. A(C 14,C 13,H 59) 110.70 -0.000042 -0.02 110.68
149. A(C 14,C 13,H 58) 108.09 -0.000059 0.04 108.12
150. A(C 12,C 13,H 58) 108.81 -0.000053 0.03 108.84
151. A(C 13,C 14,C 15) 122.58 0.000026 -0.02 122.56
152. A(C 15,C 14,C 38) 119.80 -0.000006 0.00 119.80
153. A(C 13,C 14,C 38) 117.52 -0.000018 0.02 117.54
154. A(C 14,C 15,C 16) 120.62 0.000014 0.00 120.62
155. A(C 16,C 15,H 60) 119.49 -0.000016 0.00 119.49
156. A(C 14,C 15,H 60) 119.88 0.000003 -0.00 119.88
157. A(C 15,C 16,H 61) 119.44 -0.000021 0.00 119.44
158. A(C 17,C 16,H 61) 119.87 -0.000003 0.00 119.87
159. A(C 15,C 16,C 17) 120.68 0.000024 -0.00 120.68
160. A(C 18,C 17,C 39) 118.28 -0.000012 0.01 118.29
161. A(C 16,C 17,C 39) 119.52 0.000001 0.00 119.52
162. A(C 16,C 17,C 18) 122.12 0.000011 -0.01 122.11
163. A(C 19,C 18,H 62) 109.03 -0.000009 0.00 109.03
164. A(C 19,C 18,H 63) 110.46 -0.000007 -0.00 110.46
165. A(H 62,C 18,H 63) 107.69 0.000003 -0.00 107.69
166. A(C 17,C 18,H 63) 110.50 0.000002 -0.00 110.49
167. A(C 17,C 18,H 62) 108.27 -0.000003 -0.00 108.27
168. A(C 17,C 18,C 19) 110.80 0.000014 0.01 110.81
169. A(C 20,C 19,H 65) 110.34 0.000005 -0.00 110.34
170. A(C 20,C 19,H 64) 107.90 -0.000003 -0.00 107.90
171. A(C 18,C 19,C 20) 111.41 0.000005 0.00 111.42
172. A(C 18,C 19,H 64) 108.88 0.000002 0.00 108.88
173. A(H 64,C 19,H 65) 107.64 0.000002 -0.00 107.63
174. A(C 18,C 19,H 65) 110.54 -0.000010 0.00 110.54
175. A(C 19,C 20,C 21) 121.69 0.000001 -0.01 121.68
176. A(C 21,C 20,C 40) 119.98 0.000001 0.00 119.98
177. A(C 19,C 20,C 40) 118.20 -0.000002 0.01 118.21
178. A(C 20,C 21,C 22) 121.87 0.000005 0.00 121.87
179. A(C 22,C 21,H 66) 117.94 0.000002 -0.00 117.94
180. A(C 20,C 21,H 66) 120.17 -0.000007 0.00 120.17
181. A(C 21,C 22,C 23) 121.83 -0.000004 0.00 121.83
182. A(C 23,C 22,C 42) 119.60 -0.000003 0.00 119.60
183. A(C 21,C 22,C 42) 118.56 0.000008 -0.00 118.56
184. A(C 22,C 23,C 24) 121.38 0.000003 -0.00 121.38
185. A(C 24,C 23,H 67) 119.16 -0.000010 0.00 119.17
186. A(C 22,C 23,H 67) 119.45 0.000007 -0.00 119.45
187. A(C 23,C 24,C 29) 119.17 0.000002 -0.00 119.17
188. A(C 23,C 24,C 25) 122.20 -0.000007 0.00 122.20
189. A(C 25,C 24,C 29) 118.62 0.000005 -0.00 118.62
190. A(C 24,C 25,C 26) 120.92 -0.000000 0.00 120.92
191. A(C 26,C 25,H 68) 120.63 -0.000013 0.00 120.63
192. A(C 24,C 25,H 68) 118.45 0.000013 -0.00 118.44
193. A(C 25,C 26,C 27) 120.81 -0.000000 -0.00 120.81
194. A(C 27,C 26,H 69) 118.68 0.000009 -0.00 118.68
195. A(C 25,C 26,H 69) 120.50 -0.000008 0.00 120.50
196. A(C 26,C 27,C 28) 119.44 -0.000005 -0.00 119.44
197. A(C 0,C 27,C 28) 119.24 -0.000009 0.00 119.24
198. A(C 0,C 27,C 26) 121.32 0.000014 0.00 121.32
199. A(C 29,C 28,C 33) 119.94 -0.000002 -0.01 119.92
200. A(C 27,C 28,C 33) 118.83 -0.000005 0.01 118.84
201. A(C 27,C 28,C 29) 120.91 0.000008 0.00 120.91
202. A(C 28,C 29,C 30) 120.67 0.000007 -0.00 120.67
203. A(C 24,C 29,C 30) 120.04 -0.000001 0.00 120.04
204. A(C 24,C 29,C 28) 119.29 -0.000006 -0.00 119.29
205. A(C 31,C 30,C 42) 120.06 -0.000009 0.00 120.06
206. A(C 29,C 30,C 42) 119.58 -0.000003 -0.00 119.58
207. A(C 29,C 30,C 31) 120.23 0.000012 -0.00 120.23
208. A(C 32,C 31,C 34) 119.69 0.000017 0.00 119.69
209. A(C 30,C 31,C 34) 119.35 0.000017 -0.00 119.34
210. A(C 30,C 31,C 32) 120.95 -0.000034 0.00 120.95
211. A(C 31,C 32,C 33) 119.45 0.000038 -0.02 119.43
212. A(C 5,C 32,C 33) 120.09 -0.000011 0.01 120.10
213. A(C 5,C 32,C 31) 120.41 -0.000027 0.01 120.41
214. A(C 28,C 33,C 32) 114.53 -0.000018 0.00 114.54
215. A(C 2,C 33,C 32) 111.23 0.000004 0.01 111.24
216. A(C 2,C 33,C 28) 112.00 0.000001 0.01 112.01
217. A(C 32,C 33,H 70) 106.43 0.000005 -0.01 106.41
218. A(C 28,C 33,H 70) 105.16 0.000007 -0.01 105.15
219. A(C 2,C 33,H 70) 106.83 0.000002 0.00 106.83
220. A(C 35,C 34,C 36) 119.89 -0.000030 0.01 119.89
221. A(C 31,C 34,C 36) 120.21 0.000006 0.00 120.22
222. A(C 31,C 34,C 35) 119.90 0.000024 -0.01 119.89
223. A(C 10,C 35,C 34) 118.90 0.000059 -0.01 118.89
224. A(C 6,C 35,C 34) 118.88 -0.000068 0.01 118.89
225. A(C 6,C 35,C 10) 122.23 0.000009 -0.01 122.22
226. A(C 37,C 36,C 41) 120.20 0.000014 -0.00 120.20
227. A(C 34,C 36,C 41) 119.92 -0.000022 0.00 119.93
228. A(C 34,C 36,C 37) 119.87 0.000009 -0.00 119.87
229. A(C 36,C 37,C 38) 119.37 -0.000034 0.00 119.37
230. A(C 11,C 37,C 38) 120.75 0.000013 -0.00 120.75
231. A(C 11,C 37,C 36) 119.71 0.000022 -0.00 119.71
232. A(C 37,C 38,C 39) 119.95 0.000005 0.00 119.95
233. A(C 14,C 38,C 39) 119.19 -0.000019 0.00 119.20
234. A(C 14,C 38,C 37) 120.85 0.000014 -0.00 120.85
235. A(C 38,C 39,C 40) 119.65 0.000011 0.00 119.65
236. A(C 17,C 39,C 40) 120.83 0.000002 -0.00 120.82
237. A(C 17,C 39,C 38) 119.52 -0.000014 0.00 119.52
238. A(C 39,C 40,C 41) 119.74 -0.000003 0.00 119.74
239. A(C 20,C 40,C 41) 119.89 0.000003 -0.00 119.89
240. A(C 20,C 40,C 39) 120.29 -0.000001 0.00 120.29
241. A(C 40,C 41,C 42) 120.13 -0.000013 0.00 120.13
242. A(C 36,C 41,C 42) 119.51 0.000005 -0.00 119.50
243. A(C 36,C 41,C 40) 120.35 0.000007 0.00 120.35
244. A(C 30,C 42,C 41) 120.58 0.000003 0.00 120.58
245. A(C 22,C 42,C 41) 119.31 -0.000004 0.00 119.31
246. A(C 22,C 42,C 30) 120.11 0.000002 -0.00 120.11
247. D(C 2,C 1,C 0,C 27) -0.83 0.000008 -0.05 -0.88
248. D(H 44,C 1,C 0,C 27) -177.21 0.000008 -0.03 -177.24
249. D(H 44,C 1,C 0,H 43) 1.10 0.000001 0.00 1.10
250. D(C 2,C 1,C 0,H 43) 177.48 0.000000 -0.02 177.47
251. D(C 3,C 2,C 1,H 44) -32.56 0.000001 0.01 -32.55
252. D(C 33,C 2,C 1,C 0) 30.78 0.000002 0.03 30.81
253. D(C 33,C 2,C 1,H 44) -152.69 0.000002 0.01 -152.68
254. D(H 45,C 2,C 1,H 44) 88.02 0.000013 0.01 88.03
255. D(H 45,C 2,C 1,C 0) -88.52 0.000013 0.03 -88.49
256. D(C 3,C 2,C 1,C 0) 150.91 0.000001 0.03 150.93
257. D(H 46,C 3,C 2,C 33) 174.61 0.000012 -0.06 174.56
258. D(C 4,C 3,C 2,C 33) -64.51 0.000017 -0.06 -64.57
259. D(C 4,C 3,C 2,C 1) 173.61 0.000021 -0.07 173.55
260. D(H 47,C 3,C 2,C 33) 56.37 0.000015 -0.07 56.31
261. D(H 46,C 3,C 2,C 1) 52.74 0.000015 -0.07 52.67
262. D(H 47,C 3,C 2,H 45) 174.15 0.000008 -0.08 174.08
263. D(C 4,C 3,C 2,H 45) 53.27 0.000011 -0.06 53.20
264. D(H 47,C 3,C 2,C 1) -65.50 0.000018 -0.08 -65.58
265. D(H 46,C 3,C 2,H 45) -67.61 0.000005 -0.06 -67.67
266. D(H 48,C 4,C 3,C 2) -80.10 -0.000014 0.11 -79.99
267. D(C 5,C 4,C 3,C 2) 40.26 -0.000018 0.10 40.37
268. D(H 48,C 4,C 3,H 47) 159.73 -0.000006 0.12 159.85
269. D(H 49,C 4,C 3,C 2) 163.56 -0.000010 0.11 163.67
270. D(H 49,C 4,C 3,H 46) -74.69 -0.000010 0.12 -74.57
271. D(H 49,C 4,C 3,H 47) 43.40 -0.000001 0.12 43.51
272. D(C 5,C 4,C 3,H 46) 162.01 -0.000019 0.11 162.12
273. D(C 5,C 4,C 3,H 47) -79.91 -0.000010 0.11 -79.79
274. D(H 48,C 4,C 3,H 46) 41.65 -0.000015 0.12 41.77
275. D(C 6,C 5,C 4,H 48) -67.78 0.000024 -0.11 -67.88
276. D(C 6,C 5,C 4,H 49) 48.32 0.000003 -0.09 48.23
277. D(C 6,C 5,C 4,C 3) 171.42 0.000025 -0.10 171.32
278. D(C 32,C 5,C 4,H 48) 109.60 0.000004 -0.09 109.52
279. D(C 32,C 5,C 4,H 49) -134.29 -0.000017 -0.07 -134.36
280. D(C 32,C 5,C 4,C 3) -11.20 0.000005 -0.08 -11.28
281. D(C 35,C 6,C 5,C 4) -178.20 -0.000007 -0.01 -178.21
282. D(C 35,C 6,C 5,C 32) 4.39 0.000013 -0.03 4.36
283. D(C 7,C 6,C 5,C 4) 0.65 -0.000008 -0.00 0.65
284. D(C 7,C 6,C 5,C 32) -176.75 0.000012 -0.02 -176.78
285. D(H 51,C 7,C 6,C 35) 94.05 0.000026 -0.22 93.82
286. D(H 50,C 7,C 6,C 5) 33.34 0.000016 -0.21 33.13
287. D(C 8,C 7,C 6,C 35) -26.85 0.000032 -0.19 -27.03
288. D(C 8,C 7,C 6,C 5) 154.28 0.000032 -0.20 154.08
289. D(H 51,C 7,C 6,C 5) -84.83 0.000027 -0.23 -85.06
290. D(H 50,C 7,C 6,C 35) -147.79 0.000016 -0.20 -147.98
291. D(H 53,C 8,C 7,H 51) 176.65 -0.000018 0.18 176.83
292. D(H 53,C 8,C 7,H 50) 59.17 -0.000022 0.16 59.33
293. D(H 52,C 8,C 7,H 51) 58.03 -0.000019 0.17 58.20
294. D(H 52,C 8,C 7,C 6) 178.87 -0.000023 0.14 179.01
295. D(H 52,C 8,C 7,H 50) -59.45 -0.000022 0.16 -59.30
296. D(C 9,C 8,C 7,H 51) -63.52 -0.000031 0.17 -63.35
297. D(H 53,C 8,C 7,C 6) -62.51 -0.000023 0.14 -62.37
298. D(C 9,C 8,C 7,H 50) 179.00 -0.000034 0.15 179.15
299. D(C 9,C 8,C 7,C 6) 57.33 -0.000035 0.13 57.46
300. D(H 55,C 9,C 8,H 53) -58.69 -0.000014 0.03 -58.66
301. D(H 55,C 9,C 8,C 7) -178.49 -0.000013 0.04 -178.45
302. D(H 55,C 9,C 8,H 52) 59.94 -0.000014 0.04 59.97
303. D(H 54,C 9,C 8,H 52) -57.82 0.000003 0.03 -57.79
304. D(H 54,C 9,C 8,H 53) -176.44 0.000003 0.02 -176.42
305. D(C 10,C 9,C 8,H 53) 62.78 -0.000001 0.03 62.81
306. D(H 54,C 9,C 8,C 7) 63.75 0.000004 0.04 63.78
307. D(C 10,C 9,C 8,H 52) -178.59 0.000000 0.03 -178.56
308. D(C 10,C 9,C 8,C 7) -57.02 0.000001 0.04 -56.99
309. D(C 11,C 10,C 9,C 8) -154.12 0.000025 -0.10 -154.22
310. D(C 11,C 10,C 9,H 54) 85.13 0.000016 -0.10 85.03
311. D(C 35,C 10,C 9,H 55) 147.08 0.000029 -0.15 146.92
312. D(C 35,C 10,C 9,C 8) 26.26 0.000028 -0.15 26.11
313. D(C 11,C 10,C 9,H 55) -33.30 0.000026 -0.11 -33.41
314. D(C 35,C 10,C 9,H 54) -94.49 0.000018 -0.15 -94.63
315. D(C 37,C 11,C 10,C 35) -5.74 0.000029 -0.00 -5.75
316. D(C 37,C 11,C 10,C 9) 174.64 0.000032 -0.05 174.59
317. D(C 12,C 11,C 10,C 35) 179.28 0.000014 0.02 179.30
318. D(C 12,C 11,C 10,C 9) -0.33 0.000017 -0.03 -0.36
319. D(H 57,C 12,C 11,C 37) 152.49 0.000023 0.11 152.60
320. D(H 57,C 12,C 11,C 10) -32.41 0.000036 0.09 -32.32
321. D(H 56,C 12,C 11,C 37) -89.44 -0.000009 0.12 -89.32
322. D(H 56,C 12,C 11,C 10) 85.65 0.000004 0.10 85.76
323. D(C 13,C 12,C 11,C 37) 31.04 -0.000061 0.12 31.17
324. D(C 13,C 12,C 11,C 10) -153.86 -0.000048 0.10 -153.76
325. D(H 59,C 13,C 12,H 56) -53.51 -0.000024 -0.02 -53.52
326. D(H 58,C 13,C 12,H 57) -53.99 -0.000030 -0.02 -54.01
327. D(H 58,C 13,C 12,H 56) -171.40 -0.000058 -0.01 -171.41
328. D(H 58,C 13,C 12,C 11) 68.60 0.000011 -0.02 68.58
329. D(H 59,C 13,C 12,C 11) -173.51 0.000045 -0.02 -173.54
330. D(C 14,C 13,C 12,H 57) -172.93 0.000035 -0.08 -173.01
331. D(C 14,C 13,C 12,H 56) 69.66 0.000006 -0.07 69.59
332. D(H 59,C 13,C 12,H 57) 63.90 0.000004 -0.02 63.88
333. D(C 14,C 13,C 12,C 11) -50.35 0.000076 -0.08 -50.42
334. D(C 38,C 14,C 13,H 58) -78.29 -0.000005 -0.07 -78.36
335. D(C 38,C 14,C 13,H 59) 163.98 0.000020 -0.07 163.91
336. D(C 15,C 14,C 13,H 58) 98.15 0.000030 -0.10 98.06
337. D(C 15,C 14,C 13,H 59) -19.57 0.000055 -0.10 -19.67
338. D(C 38,C 14,C 13,C 12) 41.09 -0.000066 -0.01 41.07
339. D(C 15,C 14,C 13,C 12) -142.47 -0.000032 -0.04 -142.51
340. D(H 60,C 15,C 14,C 38) 179.76 0.000002 -0.03 179.74
341. D(H 60,C 15,C 14,C 13) 3.40 -0.000033 -0.00 3.40
342. D(C 16,C 15,C 14,C 38) -0.98 0.000011 -0.06 -1.04
343. D(C 16,C 15,C 14,C 13) -177.34 -0.000024 -0.03 -177.37
344. D(H 61,C 16,C 15,C 14) -176.30 -0.000002 0.02 -176.28
345. D(C 17,C 16,C 15,H 60) -176.02 0.000002 -0.02 -176.05
346. D(C 17,C 16,C 15,C 14) 4.71 -0.000006 0.01 4.72
347. D(H 61,C 16,C 15,H 60) 2.97 0.000006 -0.02 2.95
348. D(C 39,C 17,C 16,H 61) 179.76 -0.000002 0.03 179.79
349. D(C 39,C 17,C 16,C 15) -1.26 0.000002 0.04 -1.22
350. D(C 18,C 17,C 16,H 61) 3.09 -0.000001 0.02 3.11
351. D(C 18,C 17,C 16,C 15) -177.93 0.000003 0.03 -177.90
352. D(H 63,C 18,C 17,C 39) 162.07 -0.000003 -0.01 162.06
353. D(H 62,C 18,C 17,C 39) -80.21 -0.000001 -0.02 -80.23
354. D(H 62,C 18,C 17,C 16) 96.50 -0.000002 -0.01 96.48
355. D(H 63,C 18,C 17,C 16) -21.22 -0.000005 -0.00 -21.23
356. D(C 19,C 18,C 17,C 39) 39.30 -0.000006 -0.01 39.29
357. D(C 19,C 18,C 17,C 16) -143.99 -0.000007 -0.00 -143.99
358. D(H 65,C 19,C 18,H 63) 62.57 -0.000009 0.03 62.60
359. D(H 65,C 19,C 18,C 17) -174.64 -0.000002 0.03 -174.61
360. D(H 64,C 19,C 18,H 63) -55.47 -0.000006 0.03 -55.44
361. D(H 64,C 19,C 18,H 62) -173.62 -0.000001 0.03 -173.59
362. D(H 64,C 19,C 18,C 17) 67.32 0.000001 0.03 67.35
363. D(C 20,C 19,C 18,H 63) -174.36 -0.000006 0.03 -174.33
364. D(H 65,C 19,C 18,H 62) -55.58 -0.000003 0.03 -55.55
365. D(C 20,C 19,C 18,H 62) 67.49 -0.000000 0.03 67.53
366. D(C 20,C 19,C 18,C 17) -51.57 0.000001 0.03 -51.54
367. D(C 40,C 20,C 19,H 65) 159.76 -0.000012 -0.00 159.75
368. D(C 40,C 20,C 19,H 64) -82.90 -0.000009 -0.01 -82.91
369. D(C 40,C 20,C 19,C 18) 36.57 -0.000006 -0.00 36.56
370. D(C 21,C 20,C 19,H 65) -24.43 -0.000014 0.01 -24.42
371. D(C 21,C 20,C 19,H 64) 92.92 -0.000011 -0.00 92.92
372. D(C 21,C 20,C 19,C 18) -147.62 -0.000008 0.00 -147.61
373. D(C 22,C 21,C 20,C 19) -173.69 0.000004 0.02 -173.66
374. D(H 66,C 21,C 20,C 40) -179.44 -0.000001 0.02 -179.41
375. D(H 66,C 21,C 20,C 19) 4.82 0.000001 0.02 4.84
376. D(C 22,C 21,C 20,C 40) 2.06 0.000002 0.03 2.09
377. D(C 42,C 22,C 21,H 66) -175.84 0.000003 0.01 -175.83
378. D(C 42,C 22,C 21,C 20) 2.70 -0.000001 0.01 2.70
379. D(C 23,C 22,C 21,H 66) 3.15 0.000001 0.01 3.16
380. D(C 23,C 22,C 21,C 20) -178.31 -0.000003 0.00 -178.31
381. D(H 67,C 23,C 22,C 42) -178.52 0.000000 0.02 -178.50
382. D(H 67,C 23,C 22,C 21) 2.50 0.000002 0.02 2.52
383. D(C 24,C 23,C 22,C 42) 1.86 0.000000 0.02 1.88
384. D(C 24,C 23,C 22,C 21) -177.12 0.000002 0.03 -177.10
385. D(C 29,C 24,C 23,H 67) -178.28 0.000001 0.01 -178.26
386. D(C 29,C 24,C 23,C 22) 1.35 0.000002 0.00 1.36
387. D(C 25,C 24,C 23,H 67) 0.38 0.000002 -0.00 0.38
388. D(C 25,C 24,C 23,C 22) -179.99 0.000002 -0.01 -180.00
389. D(H 68,C 25,C 24,C 29) 179.87 -0.000001 0.02 179.90
390. D(H 68,C 25,C 24,C 23) 1.21 -0.000002 0.04 1.25
391. D(C 26,C 25,C 24,C 29) 0.23 -0.000003 0.03 0.26
392. D(C 26,C 25,C 24,C 23) -178.44 -0.000004 0.05 -178.39
393. D(H 69,C 26,C 25,H 68) 0.56 0.000001 -0.00 0.56
394. D(H 69,C 26,C 25,C 24) -179.80 0.000004 -0.01 -179.82
395. D(C 27,C 26,C 25,H 68) -178.82 0.000000 0.00 -178.82
396. D(C 27,C 26,C 25,C 24) 0.81 0.000003 -0.01 0.81
397. D(C 28,C 27,C 26,H 69) 179.83 0.000000 -0.02 179.81
398. D(C 28,C 27,C 26,C 25) -0.78 0.000001 -0.03 -0.80
399. D(C 0,C 27,C 26,H 69) -0.56 0.000003 -0.05 -0.62
400. D(C 0,C 27,C 26,C 25) 178.83 0.000004 -0.06 178.77
401. D(C 28,C 27,C 0,H 43) 168.68 0.000002 -0.01 168.67
402. D(C 28,C 27,C 0,C 1) -12.94 -0.000006 0.02 -12.92
403. D(C 26,C 27,C 0,H 43) -10.93 -0.000001 0.02 -10.91
404. D(C 26,C 27,C 0,C 1) 167.45 -0.000009 0.05 167.50
405. D(C 33,C 28,C 27,C 26) 173.13 -0.000003 -0.00 173.13
406. D(C 33,C 28,C 27,C 0) -6.48 -0.000005 0.03 -6.45
407. D(C 29,C 28,C 27,C 26) -0.32 -0.000005 0.03 -0.29
408. D(C 29,C 28,C 27,C 0) -179.94 -0.000007 0.07 -179.87
409. D(C 30,C 29,C 28,C 33) 8.71 0.000005 0.01 8.72
410. D(C 30,C 29,C 28,C 27) -177.91 0.000007 -0.02 -177.93
411. D(C 24,C 29,C 28,C 33) -172.03 0.000002 0.02 -172.01
412. D(C 24,C 29,C 28,C 27) 1.35 0.000004 -0.01 1.34
413. D(C 30,C 29,C 24,C 25) 177.97 -0.000003 -0.01 177.96
414. D(C 30,C 29,C 24,C 23) -3.32 -0.000002 -0.03 -3.35
415. D(C 28,C 29,C 24,C 25) -1.29 0.000000 -0.02 -1.32
416. D(C 28,C 29,C 24,C 23) 177.41 0.000001 -0.04 177.37
417. D(C 42,C 30,C 29,C 28) -178.70 -0.000002 0.03 -178.67
418. D(C 42,C 30,C 29,C 24) 2.04 0.000001 0.02 2.06
419. D(C 31,C 30,C 29,C 28) 5.42 -0.000006 0.03 5.45
420. D(C 31,C 30,C 29,C 24) -173.84 -0.000003 0.02 -173.82
421. D(C 34,C 31,C 30,C 42) -1.82 -0.000005 -0.04 -1.85
422. D(C 34,C 31,C 30,C 29) 174.04 -0.000001 -0.03 174.01
423. D(C 32,C 31,C 30,C 42) 179.35 -0.000004 -0.03 179.32
424. D(C 32,C 31,C 30,C 29) -4.79 0.000000 -0.03 -4.82
425. D(C 33,C 32,C 31,C 34) 171.25 0.000006 -0.01 171.24
426. D(C 33,C 32,C 31,C 30) -9.91 0.000004 -0.02 -9.93
427. D(C 5,C 32,C 31,C 34) -5.95 0.000005 0.03 -5.92
428. D(C 5,C 32,C 31,C 30) 172.88 0.000004 0.02 172.90
429. D(C 33,C 32,C 5,C 6) -175.63 -0.000009 0.02 -175.61
430. D(C 33,C 32,C 5,C 4) 7.02 0.000013 0.00 7.02
431. D(C 31,C 32,C 5,C 6) 1.55 -0.000007 -0.02 1.54
432. D(C 31,C 32,C 5,C 4) -175.79 0.000015 -0.04 -175.83
433. D(H 70,C 33,C 32,C 5) 84.05 -0.000010 0.04 84.09
434. D(C 28,C 33,C 32,C 31) 22.58 -0.000008 0.06 22.64
435. D(C 28,C 33,C 32,C 5) -160.21 -0.000008 0.02 -160.19
436. D(C 2,C 33,C 32,C 5) -31.95 -0.000017 0.04 -31.91
437. D(H 70,C 33,C 28,C 29) 94.41 0.000011 -0.08 94.32
438. D(H 70,C 33,C 28,C 27) -79.11 0.000009 -0.05 -79.16
439. D(C 32,C 33,C 28,C 29) -22.06 0.000010 -0.06 -22.12
440. D(C 32,C 33,C 28,C 27) 164.42 0.000008 -0.03 164.39
441. D(C 2,C 33,C 28,C 29) -149.93 0.000019 -0.08 -150.01
442. D(C 2,C 33,C 28,C 27) 36.55 0.000016 -0.05 36.50
443. D(H 70,C 33,C 2,H 45) -173.17 -0.000008 0.00 -173.17
444. D(H 70,C 33,C 2,C 3) -55.74 -0.000003 -0.01 -55.75
445. D(H 70,C 33,C 2,C 1) 68.11 -0.000005 0.01 68.12
446. D(C 32,C 33,C 2,H 45) -57.42 0.000002 -0.01 -57.43
447. D(C 32,C 33,C 2,C 3) 60.01 0.000006 -0.02 59.99
448. D(C 2,C 33,C 32,C 31) 150.83 -0.000018 0.09 150.92
449. D(C 32,C 33,C 2,C 1) -176.14 0.000004 0.00 -176.14
450. D(C 28,C 33,C 2,H 45) 72.18 -0.000018 0.01 72.19
451. D(C 28,C 33,C 2,C 3) -170.39 -0.000013 -0.00 -170.39
452. D(H 70,C 33,C 32,C 31) -93.17 -0.000010 0.08 -93.08
453. D(C 28,C 33,C 2,C 1) -46.54 -0.000015 0.02 -46.52
454. D(C 36,C 34,C 31,C 32) -174.79 0.000000 0.01 -174.78
455. D(C 36,C 34,C 31,C 30) 6.36 0.000002 0.02 6.38
456. D(C 35,C 34,C 31,C 32) 4.46 -0.000006 0.01 4.47
457. D(C 35,C 34,C 31,C 30) -174.39 -0.000004 0.01 -174.38
458. D(C 10,C 35,C 34,C 31) -178.64 0.000010 -0.08 -178.72
459. D(C 6,C 35,C 34,C 36) -179.40 0.000003 -0.06 -179.47
460. D(C 6,C 35,C 34,C 31) 1.34 0.000009 -0.06 1.28
461. D(C 34,C 35,C 10,C 11) 5.35 -0.000025 0.07 5.42
462. D(C 34,C 35,C 10,C 9) -175.03 -0.000027 0.12 -174.91
463. D(C 6,C 35,C 10,C 11) -174.63 -0.000024 0.05 -174.58
464. D(C 6,C 35,C 10,C 9) 4.99 -0.000026 0.10 5.09
465. D(C 34,C 35,C 6,C 7) 175.35 -0.000010 0.07 175.42
466. D(C 34,C 35,C 6,C 5) -5.78 -0.000011 0.07 -5.70
467. D(C 10,C 35,C 6,C 7) -4.67 -0.000011 0.08 -4.58
468. D(C 10,C 35,C 34,C 36) 0.61 0.000004 -0.08 0.53
469. D(C 10,C 35,C 6,C 5) 174.20 -0.000012 0.09 174.30
470. D(C 41,C 36,C 34,C 35) 174.36 0.000011 0.03 174.39
471. D(C 41,C 36,C 34,C 31) -6.39 0.000006 0.02 -6.36
472. D(C 37,C 36,C 34,C 35) -6.14 0.000010 0.02 -6.11
473. D(C 37,C 36,C 34,C 31) 173.11 0.000005 0.02 173.13
474. D(C 38,C 37,C 36,C 34) -178.96 0.000012 0.04 -178.92
475. D(C 11,C 37,C 36,C 41) -174.68 -0.000008 0.04 -174.63
476. D(C 11,C 37,C 36,C 34) 5.82 -0.000008 0.05 5.87
477. D(C 38,C 37,C 11,C 12) 0.11 -0.000013 -0.07 0.04
478. D(C 38,C 37,C 11,C 10) -175.03 -0.000027 -0.05 -175.08
479. D(C 36,C 37,C 11,C 12) 175.26 0.000005 -0.08 175.18
480. D(C 38,C 37,C 36,C 41) 0.54 0.000011 0.03 0.57
481. D(C 36,C 37,C 11,C 10) 0.12 -0.000009 -0.06 0.06
482. D(C 39,C 38,C 37,C 36) -7.66 -0.000004 0.01 -7.65
483. D(C 39,C 38,C 37,C 11) 167.50 0.000017 0.00 167.51
484. D(C 14,C 38,C 37,C 36) 173.18 -0.000004 -0.02 173.16
485. D(C 14,C 38,C 37,C 11) -11.66 0.000016 -0.03 -11.68
486. D(C 39,C 38,C 14,C 15) -6.04 -0.000007 0.07 -5.98
487. D(C 39,C 38,C 14,C 13) 170.50 0.000028 0.03 170.54
488. D(C 37,C 38,C 14,C 15) 173.12 -0.000006 0.10 173.22
489. D(C 37,C 38,C 14,C 13) -10.33 0.000029 0.06 -10.27
490. D(C 40,C 39,C 38,C 14) -170.55 -0.000003 -0.02 -170.57
491. D(C 17,C 39,C 38,C 37) -169.77 -0.000001 -0.05 -169.82
492. D(C 17,C 39,C 38,C 14) 9.40 -0.000000 -0.02 9.38
493. D(C 40,C 39,C 17,C 18) -9.04 0.000002 -0.03 -9.07
494. D(C 40,C 39,C 17,C 16) 174.16 0.000003 -0.03 174.13
495. D(C 38,C 39,C 17,C 18) 171.01 0.000000 -0.02 170.99
496. D(C 40,C 39,C 38,C 37) 10.28 -0.000003 -0.05 10.23
497. D(C 38,C 39,C 17,C 16) -5.79 0.000001 -0.03 -5.81
498. D(C 41,C 40,C 20,C 21) -5.17 -0.000001 -0.03 -5.21
499. D(C 41,C 40,C 20,C 19) 170.72 -0.000003 -0.02 170.69
500. D(C 39,C 40,C 20,C 21) 178.00 0.000002 -0.04 177.96
501. D(C 39,C 40,C 20,C 19) -6.12 -0.000000 -0.03 -6.15
502. D(C 41,C 40,C 39,C 38) -5.78 0.000008 0.04 -5.74
503. D(C 41,C 40,C 39,C 17) 174.27 0.000006 0.04 174.31
504. D(C 20,C 40,C 39,C 38) 171.06 0.000006 0.05 171.10
505. D(C 20,C 40,C 39,C 17) -8.89 0.000003 0.05 -8.84
506. D(C 42,C 41,C 40,C 39) -179.71 -0.000005 0.01 -179.71
507. D(C 42,C 41,C 40,C 20) 3.44 -0.000002 0.00 3.44
508. D(C 36,C 41,C 40,C 39) -1.33 -0.000002 0.01 -1.33
509. D(C 36,C 41,C 40,C 20) -178.18 0.000001 0.00 -178.18
510. D(C 42,C 41,C 36,C 37) -177.66 -0.000005 -0.04 -177.70
511. D(C 42,C 41,C 36,C 34) 1.84 -0.000006 -0.05 1.79
512. D(C 40,C 41,C 36,C 37) 3.95 -0.000008 -0.04 3.91
513. D(C 40,C 41,C 36,C 34) -176.55 -0.000009 -0.05 -176.59
514. D(C 30,C 42,C 41,C 36) 2.70 0.000001 0.03 2.73
515. D(C 22,C 42,C 41,C 40) 1.32 0.000003 0.03 1.35
516. D(C 22,C 42,C 41,C 36) -177.08 -0.000000 0.03 -177.04
517. D(C 41,C 42,C 30,C 31) -2.71 0.000004 0.01 -2.70
518. D(C 41,C 42,C 30,C 29) -178.60 -0.000001 0.01 -178.59
519. D(C 22,C 42,C 30,C 31) 177.07 0.000006 0.01 177.07
520. D(C 22,C 42,C 30,C 29) 1.18 0.000001 0.01 1.19
521. D(C 41,C 42,C 22,C 23) 176.63 0.000000 -0.03 176.60
522. D(C 41,C 42,C 22,C 21) -4.35 -0.000002 -0.04 -4.39
523. D(C 30,C 42,C 22,C 23) -3.15 -0.000002 -0.03 -3.18
524. D(C 30,C 42,C 41,C 40) -178.90 0.000004 0.03 -178.87
525. D(C 30,C 42,C 22,C 21) 175.87 -0.000004 -0.03 175.83
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 68 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.978879 -2.648010 4.464323
C 5.847825 -2.157655 3.233279
C 6.960646 -1.396921 2.574286
C 6.962295 -1.519150 1.056001
C 8.019328 -0.594151 0.457872
C 9.324355 -0.537540 1.217591
C 10.401565 0.133019 0.648437
C 10.259760 0.799811 -0.691147
C 11.249314 1.946137 -0.829059
C 12.665799 1.430306 -0.632979
C 12.809108 0.752169 0.702575
C 14.029798 0.680141 1.325158
C 15.266857 1.267109 0.694369
C 16.538723 0.569443 1.163805
C 16.587393 0.481154 2.657303
C 17.752276 0.628862 3.368732
C 17.760564 0.484488 4.758403
C 16.626657 0.097996 5.429395
C 16.586584 -0.022321 6.924723
C 15.706101 -1.191849 7.350601
C 14.354869 -1.126312 6.699582
C 13.238339 -1.582588 7.325256
C 11.981046 -1.645010 6.665582
C 10.834974 -2.078390 7.315086
C 9.616631 -2.192952 6.641716
C 8.437037 -2.633092 7.286983
C 7.269712 -2.766278 6.597138
C 7.210359 -2.484590 5.215692
C 8.349234 -2.052309 4.560521
C 9.559806 -1.884816 5.252363
C 10.711098 -1.400731 4.586167
C 10.626012 -0.962673 3.217514
C 9.441948 -1.098069 2.493422
C 8.313888 -1.906243 3.067925
C 11.754438 -0.364458 2.609737
C 11.649168 0.177884 1.306803
C 12.994392 -0.320612 3.295105
C 14.140820 0.141731 2.634768
C 15.392315 0.159735 3.329836
C 15.435773 -0.130077 4.708230
C 14.275732 -0.651475 5.357369
C 13.074050 -0.757000 4.650818
C 11.912592 -1.269059 5.290804
H 5.162333 -3.160654 4.953099
H 4.917657 -2.239841 2.689308
H 6.855543 -0.333631 2.841199
H 5.983227 -1.259763 0.646224
H 7.171931 -2.556567 0.783372
H 7.610540 0.422724 0.427503
H 8.212785 -0.895724 -0.574515
H 9.247342 1.184488 -0.818744
H 10.436662 0.065260 -1.485071
H 11.151275 2.413262 -1.811329
H 11.032356 2.702106 -0.070500
H 12.907789 0.719029 -1.430926
H 13.362585 2.266158 -0.706966
H 15.319635 2.329093 0.963133
H 15.213301 1.198367 -0.392310
H 16.552449 -0.450220 0.761166
H 17.418176 1.089766 0.779402
H 18.671003 0.871303 2.853352
H 18.675219 0.664125 5.305828
H 16.170082 0.905928 7.333098
H 17.595281 -0.138155 7.326057
H 16.184930 -2.128015 7.039790
H 15.603008 -1.217976 8.437201
H 13.292912 -1.934653 8.346550
H 10.884355 -2.339455 8.363221
H 8.483746 -2.867770 8.340920
H 6.371602 -3.100312 7.097604
H 8.432904 -2.934039 2.673651
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.298444 -5.004013 8.436348
1 C 6.0000 0 12.011 11.050789 -4.077377 6.110011
2 C 6.0000 0 12.011 13.153715 -2.639798 4.864695
3 C 6.0000 0 12.011 13.156831 -2.870777 1.995553
4 C 6.0000 0 12.011 15.154333 -1.122782 0.865253
5 C 6.0000 0 12.011 17.620478 -1.015803 2.300914
6 C 6.0000 0 12.011 19.656110 0.251370 1.225368
7 C 6.0000 0 12.011 19.388137 1.511424 -1.306079
8 C 6.0000 0 12.011 21.258123 3.677667 -1.566695
9 C 6.0000 0 12.011 23.934891 2.702888 -1.196157
10 C 6.0000 0 12.011 24.205707 1.421394 1.327675
11 C 6.0000 0 12.011 26.512475 1.285280 2.504186
12 C 6.0000 0 12.011 28.850179 2.394490 1.312168
13 C 6.0000 0 12.011 31.253657 1.076092 2.199272
14 C 6.0000 0 12.011 31.345629 0.909250 5.021574
15 C 6.0000 0 12.011 33.546939 1.188376 6.365981
16 C 6.0000 0 12.011 33.562602 0.915549 8.992078
17 C 6.0000 0 12.011 31.419827 0.185185 10.260069
18 C 6.0000 0 12.011 31.344101 -0.042181 13.085831
19 C 6.0000 0 12.011 29.680229 -2.252269 13.890622
20 C 6.0000 0 12.011 27.126772 -2.128421 12.660376
21 C 6.0000 0 12.011 25.016834 -2.990658 13.842729
22 C 6.0000 0 12.011 22.640896 -3.108619 12.596125
23 C 6.0000 0 12.011 20.475134 -3.927589 13.823509
24 C 6.0000 0 12.011 18.172799 -4.144079 12.551025
25 C 6.0000 0 12.011 15.943689 -4.975823 13.770402
26 C 6.0000 0 12.011 13.737765 -5.227507 12.466785
27 C 6.0000 0 12.011 13.625605 -4.695194 9.856230
28 C 6.0000 0 12.011 15.777765 -3.878302 8.618135
29 C 6.0000 0 12.011 18.065415 -3.561787 9.925527
30 C 6.0000 0 12.011 20.241043 -2.646998 8.666599
31 C 6.0000 0 12.011 20.080252 -1.819188 6.080220
32 C 6.0000 0 12.011 17.842696 -2.075050 4.711885
33 C 6.0000 0 12.011 15.710971 -3.602278 5.797538
34 C 6.0000 0 12.011 22.212670 -0.688725 4.931688
35 C 6.0000 0 12.011 22.013737 0.336152 2.469500
36 C 6.0000 0 12.011 24.555842 -0.605870 6.226846
37 C 6.0000 0 12.011 26.722278 0.267833 4.978990
38 C 6.0000 0 12.011 29.087260 0.301855 6.292478
39 C 6.0000 0 12.011 29.169384 -0.245810 8.897265
40 C 6.0000 0 12.011 26.977224 -1.231108 10.123960
41 C 6.0000 0 12.011 24.706374 -1.430524 8.788773
42 C 6.0000 0 12.011 22.511536 -2.398174 9.998171
43 H 1.0000 0 1.008 9.755395 -5.972771 9.360002
44 H 1.0000 0 1.008 9.293025 -4.232686 5.082057
45 H 1.0000 0 1.008 12.955099 -0.630472 5.369087
46 H 1.0000 0 1.008 11.306661 -2.380608 1.221186
47 H 1.0000 0 1.008 13.552986 -4.831212 1.480359
48 H 1.0000 0 1.008 14.381837 0.798833 0.807864
49 H 1.0000 0 1.008 15.519915 -1.692673 -1.085677
50 H 1.0000 0 1.008 17.474943 2.238358 -1.547202
51 H 1.0000 0 1.008 19.722432 0.123324 -2.806378
52 H 1.0000 0 1.008 21.072856 4.560405 -3.422916
53 H 1.0000 0 1.008 20.848131 5.106240 -0.133226
54 H 1.0000 0 1.008 24.392185 1.358768 -2.704059
55 H 1.0000 0 1.008 25.251626 4.282418 -1.335973
56 H 1.0000 0 1.008 28.949915 4.401348 1.820057
57 H 1.0000 0 1.008 28.748973 2.264586 -0.741358
58 H 1.0000 0 1.008 31.279595 -0.850793 1.438395
59 H 1.0000 0 1.008 32.915581 2.059359 1.472856
60 H 1.0000 0 1.008 35.283083 1.646525 5.392053
61 H 1.0000 0 1.008 35.291049 1.255014 10.026561
62 H 1.0000 0 1.008 30.557027 1.711956 13.857548
63 H 1.0000 0 1.008 33.250263 -0.261075 13.844242
64 H 1.0000 0 1.008 30.585084 -4.021365 13.303275
65 H 1.0000 0 1.008 29.485412 -2.301641 15.943998
66 H 1.0000 0 1.008 25.119963 -3.655963 15.772693
67 H 1.0000 0 1.008 20.568450 -4.420930 15.804197
68 H 1.0000 0 1.008 16.031957 -5.419300 15.762055
69 H 1.0000 0 1.008 12.040583 -5.858740 13.412528
70 H 1.0000 0 1.008 15.935879 -5.544530 5.052468
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:07.879
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.57365031263998
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5169600 -0.108517E+03 0.789E-03 1.50 0.0 T
2 -108.5169600 -0.591383E-08 0.463E-03 1.50 2.6 T
3 -108.5169599 0.397698E-07 0.710E-04 1.50 16.7 T
4 -108.5169600 -0.447219E-07 0.116E-04 1.50 102.5 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6501401 -17.6912
... ... ... ...
94 2.0000 -0.3842296 -10.4554
95 2.0000 -0.3828699 -10.4184
96 2.0000 -0.3815497 -10.3825
97 2.0000 -0.3745015 -10.1907
98 2.0000 -0.3672715 -9.9940
99 2.0000 -0.3631439 -9.8816
100 2.0000 -0.3346756 -9.1070 (HOMO)
101 -0.2793910 -7.6026 (LUMO)
102 -0.2452327 -6.6731
103 -0.2396550 -6.5213
104 -0.2283451 -6.2136
105 -0.2188172 -5.9543
... ... ...
200 0.7626013 20.7514
-------------------------------------------------------------
HL-Gap 0.0552846 Eh 1.5044 eV
Fermi-level -0.3070333 Eh -8.3548 eV
SCC (total) 0 d, 0 h, 0 min, 0.129 sec
SCC setup ... 0 min, 0.001 sec ( 0.500%)
Dispersion ... 0 min, 0.002 sec ( 1.258%)
classical contributions ... 0 min, 0.000 sec ( 0.281%)
integral evaluation ... 0 min, 0.025 sec ( 19.145%)
iterations ... 0 min, 0.028 sec ( 21.576%)
molecular gradient ... 0 min, 0.073 sec ( 56.572%)
printout ... 0 min, 0.001 sec ( 0.657%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.584607904756 Eh ::
:: gradient norm 0.000487341458 Eh/a0 ::
:: HOMO-LUMO gap 1.504371344242 eV ::
::.................................................::
:: SCC energy -108.516959969781 Eh ::
:: -> isotropic ES 0.005511346190 Eh ::
:: -> anisotropic ES 0.011795686285 Eh ::
:: -> anisotropic XC 0.046779796883 Eh ::
:: -> dispersion -0.113168964481 Eh ::
:: repulsion energy 1.932595892455 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.584607904756 Eh |
| GRADIENT NORM 0.000487341458 Eh/α |
| HOMO-LUMO GAP 1.504371344242 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:08.038
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.159 sec
* cpu-time: 0 d, 0 h, 0 min, 0.158 sec
* ratio c/w: 0.995 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.129 sec
* cpu-time: 0 d, 0 h, 0 min, 0.128 sec
* ratio c/w: 0.994 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.584607904760
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 71
Number of internal coordinates .... 525
Current Energy .... -106.584607905 Eh
Current gradient norm .... 0.000487341 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 .... 0.999700451
Lowest eigenvalues of augmented Hessian:
-0.000003187 0.002634920 0.003277419 0.007200163 0.013076837
Length of the computed step .... 0.024481986
The final length of the internal step .... 0.024481986
Converting the step to cartesian space:
Initial RMS(Int)= 0.0010684815
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0037937909 RMS(Int)= 0.0010682180
Iter 1: RMS(Cart)= 0.0000075648 RMS(Int)= 0.0000034290
Iter 2: RMS(Cart)= 0.0000000347 RMS(Int)= 0.0000000149
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000023687 0.0000050000 YES
RMS gradient 0.0000129544 0.0001000000 YES
MAX gradient 0.0000636323 0.0003000000 YES
RMS step 0.0010684815 0.0020000000 YES
MAX step 0.0054064708 0.0040000000 NO
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.05
Max(Dihed) 0.31 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) 1.3316 0.000001 0.0000 1.3316
2. B(C 2,C 1) 1.5005 0.000009 -0.0000 1.5004
3. B(C 3,C 2) 1.5232 -0.000018 0.0000 1.5232
4. B(C 4,C 3) 1.5267 -0.000022 0.0000 1.5267
5. B(C 5,C 4) 1.5111 0.000002 0.0000 1.5112
6. B(C 6,C 5) 1.3907 -0.000003 0.0000 1.3907
7. B(C 7,C 6) 1.5031 -0.000033 0.0000 1.5031
8. B(C 8,C 7) 1.5206 -0.000021 0.0001 1.5207
9. B(C 9,C 8) 1.5202 0.000002 0.0000 1.5202
10. B(C 10,C 9) 1.5047 0.000022 0.0000 1.5047
11. B(C 11,C 10) 1.3722 0.000064 -0.0001 1.3721
12. B(C 12,C 11) 1.5076 0.000040 -0.0001 1.5075
13. B(C 13,C 12) 1.5247 0.000015 -0.0001 1.5247
14. B(C 14,C 13) 1.4969 -0.000020 0.0001 1.4970
15. B(C 15,C 14) 1.3729 -0.000011 0.0001 1.3730
16. B(C 16,C 15) 1.3972 -0.000027 0.0000 1.3972
17. B(C 17,C 16) 1.3731 -0.000023 0.0001 1.3732
18. B(C 18,C 17) 1.5007 -0.000006 0.0000 1.5007
19. B(C 19,C 18) 1.5246 -0.000009 0.0000 1.5246
20. B(C 20,C 19) 1.5013 -0.000010 0.0000 1.5013
21. B(C 21,C 20) 1.3588 -0.000011 0.0000 1.3588
22. B(C 22,C 21) 1.4212 -0.000021 0.0001 1.4213
23. B(C 23,C 22) 1.3868 0.000005 -0.0000 1.3868
24. B(C 24,C 23) 1.3968 -0.000005 0.0000 1.3968
25. B(C 25,C 24) 1.4148 -0.000008 0.0000 1.4148
26. B(C 26,C 25) 1.3625 0.000008 -0.0000 1.3624
27. B(C 27,C 26) 1.4111 -0.000008 0.0000 1.4112
28. B(C 27,C 0) 1.4518 -0.000001 0.0000 1.4518
29. B(C 28,C 27) 1.3832 0.000008 -0.0000 1.3831
30. B(C 29,C 28) 1.4043 -0.000015 0.0000 1.4044
31. B(C 29,C 24) 1.4242 0.000006 -0.0000 1.4242
32. B(C 30,C 29) 1.4155 0.000004 -0.0000 1.4155
33. B(C 31,C 30) 1.4396 -0.000006 0.0000 1.4396
34. B(C 32,C 31) 1.3945 -0.000013 0.0000 1.3945
35. B(C 32,C 5) 1.3985 -0.000009 0.0000 1.3985
36. B(C 33,C 32) 1.5019 -0.000007 0.0000 1.5019
37. B(C 33,C 28) 1.5001 0.000007 -0.0000 1.5001
38. B(C 33,C 2) 1.5279 -0.000008 -0.0000 1.5278
39. B(C 34,C 31) 1.4144 -0.000002 -0.0000 1.4144
40. B(C 35,C 34) 1.4152 0.000030 -0.0001 1.4152
41. B(C 35,C 10) 1.4284 -0.000001 0.0001 1.4285
42. B(C 35,C 6) 1.4114 0.000040 -0.0001 1.4113
43. B(C 36,C 34) 1.4174 -0.000004 -0.0000 1.4174
44. B(C 37,C 36) 1.4015 0.000015 -0.0001 1.4014
45. B(C 37,C 11) 1.4203 0.000010 0.0000 1.4203
46. B(C 38,C 37) 1.4317 0.000036 -0.0001 1.4316
47. B(C 38,C 14) 1.4085 -0.000009 -0.0001 1.4084
48. B(C 39,C 38) 1.4092 0.000014 -0.0000 1.4092
49. B(C 39,C 17) 1.4108 0.000013 -0.0000 1.4107
50. B(C 40,C 39) 1.4279 -0.000006 0.0000 1.4279
51. B(C 40,C 20) 1.4259 0.000005 -0.0000 1.4259
52. B(C 41,C 40) 1.3980 -0.000009 0.0000 1.3980
53. B(C 41,C 36) 1.4264 0.000023 -0.0001 1.4264
54. B(C 42,C 41) 1.4215 0.000014 -0.0000 1.4215
55. B(C 42,C 30) 1.3991 -0.000006 0.0000 1.3991
56. B(C 42,C 22) 1.4269 0.000005 -0.0000 1.4269
57. B(H 43,C 0) 1.0810 0.000001 -0.0000 1.0809
58. B(H 44,C 1) 1.0807 -0.000001 -0.0000 1.0807
59. B(H 45,C 2) 1.1013 -0.000000 0.0000 1.1013
60. B(H 46,C 3) 1.0926 0.000001 -0.0000 1.0926
61. B(H 47,C 3) 1.0929 0.000003 -0.0000 1.0929
62. B(H 48,C 4) 1.0964 0.000007 -0.0000 1.0964
63. B(H 49,C 4) 1.0928 0.000009 -0.0000 1.0928
64. B(H 50,C 7) 1.0905 0.000010 -0.0001 1.0905
65. B(H 51,C 7) 1.0960 0.000004 -0.0000 1.0960
66. B(H 52,C 8) 1.0921 -0.000001 -0.0000 1.0921
67. B(H 53,C 8) 1.0927 0.000001 0.0000 1.0927
68. B(H 54,C 9) 1.0960 0.000003 -0.0000 1.0960
69. B(H 55,C 9) 1.0907 -0.000008 0.0000 1.0907
70. B(H 56,C 12) 1.0967 0.000017 -0.0000 1.0967
71. B(H 57,C 12) 1.0902 -0.000046 0.0001 1.0903
72. B(H 58,C 13) 1.0964 0.000026 -0.0001 1.0963
73. B(H 59,C 13) 1.0918 -0.000035 0.0001 1.0919
74. B(H 60,C 15) 1.0810 0.000004 -0.0000 1.0809
75. B(H 61,C 16) 1.0810 0.000005 -0.0000 1.0810
76. B(H 62,C 18) 1.0963 0.000005 -0.0000 1.0963
77. B(H 63,C 18) 1.0918 -0.000001 0.0000 1.0918
78. B(H 64,C 19) 1.0965 0.000001 -0.0000 1.0965
79. B(H 65,C 19) 1.0918 0.000003 -0.0000 1.0918
80. B(H 66,C 21) 1.0817 0.000002 -0.0000 1.0816
81. B(H 67,C 23) 1.0813 -0.000001 -0.0000 1.0813
82. B(H 68,C 25) 1.0808 -0.000000 0.0000 1.0808
83. B(H 69,C 26) 1.0810 -0.000000 -0.0000 1.0810
84. B(H 70,C 33) 1.1072 -0.000002 0.0000 1.1073
85. A(C 1,C 0,C 27) 121.37 0.000005 0.00 121.37
86. A(C 27,C 0,H 43) 117.39 -0.000002 -0.00 117.39
87. A(C 1,C 0,H 43) 121.22 -0.000004 0.00 121.22
88. A(C 0,C 1,C 2) 121.32 -0.000008 -0.00 121.31
89. A(C 0,C 1,H 44) 121.47 0.000001 0.00 121.47
90. A(C 2,C 1,H 44) 117.12 0.000007 0.00 117.12
91. A(C 33,C 2,H 45) 109.15 -0.000008 -0.00 109.15
92. A(C 3,C 2,C 33) 107.12 -0.000003 -0.01 107.10
93. A(C 1,C 2,H 45) 108.20 -0.000001 -0.01 108.19
94. A(C 1,C 2,C 33) 110.24 0.000004 0.01 110.25
95. A(C 1,C 2,C 3) 113.45 -0.000005 0.03 113.47
96. A(C 3,C 2,H 45) 108.61 0.000013 -0.01 108.60
97. A(C 2,C 3,C 4) 110.04 0.000001 -0.03 110.01
98. A(C 4,C 3,H 46) 109.25 0.000003 0.01 109.26
99. A(C 2,C 3,H 47) 108.97 -0.000002 0.01 108.97
100. A(C 4,C 3,H 47) 110.16 0.000002 -0.01 110.15
101. A(C 2,C 3,H 46) 110.72 -0.000006 0.02 110.74
102. A(H 46,C 3,H 47) 107.68 0.000002 0.00 107.68
103. A(C 3,C 4,H 48) 108.34 0.000006 0.00 108.34
104. A(C 3,C 4,H 49) 109.00 -0.000003 -0.01 108.99
105. A(C 5,C 4,H 48) 107.53 -0.000012 0.00 107.53
106. A(C 3,C 4,C 5) 115.07 0.000012 -0.03 115.04
107. A(H 48,C 4,H 49) 107.20 -0.000009 0.02 107.22
108. A(C 5,C 4,H 49) 109.42 0.000004 0.01 109.43
109. A(C 4,C 5,C 6) 118.77 -0.000012 0.02 118.79
110. A(C 4,C 5,C 32) 121.08 -0.000009 -0.00 121.08
111. A(C 6,C 5,C 32) 120.10 0.000020 -0.01 120.09
112. A(C 7,C 6,C 35) 119.01 -0.000003 -0.04 118.98
113. A(C 5,C 6,C 35) 120.61 0.000014 0.00 120.61
114. A(C 5,C 6,C 7) 120.37 -0.000011 0.04 120.41
115. A(C 6,C 7,H 51) 109.45 -0.000015 -0.01 109.45
116. A(C 8,C 7,H 50) 109.12 0.000003 0.02 109.14
117. A(C 6,C 7,H 50) 110.39 -0.000013 0.04 110.42
118. A(C 6,C 7,C 8) 110.72 0.000026 -0.05 110.67
119. A(H 50,C 7,H 51) 107.55 0.000006 0.01 107.56
120. A(C 8,C 7,H 51) 109.54 -0.000008 -0.01 109.54
121. A(C 7,C 8,C 9) 109.81 -0.000006 -0.01 109.79
122. A(C 9,C 8,H 52) 110.17 0.000012 0.01 110.18
123. A(C 7,C 8,H 52) 110.22 -0.000002 0.01 110.23
124. A(C 9,C 8,H 53) 109.28 -0.000009 -0.00 109.28
125. A(H 52,C 8,H 53) 108.10 -0.000003 0.00 108.10
126. A(C 7,C 8,H 53) 109.23 0.000008 -0.01 109.22
127. A(C 8,C 9,H 55) 109.06 -0.000024 0.00 109.06
128. A(C 10,C 9,H 55) 110.17 0.000016 -0.02 110.15
129. A(C 8,C 9,C 10) 110.86 0.000021 -0.00 110.86
130. A(C 10,C 9,H 54) 109.43 -0.000015 0.01 109.44
131. A(C 8,C 9,H 54) 109.39 0.000001 0.00 109.39
132. A(H 54,C 9,H 55) 107.87 -0.000001 0.01 107.88
133. A(C 11,C 10,C 35) 120.62 -0.000026 -0.00 120.62
134. A(C 9,C 10,C 35) 118.64 -0.000027 0.02 118.66
135. A(C 9,C 10,C 11) 120.74 0.000053 -0.02 120.72
136. A(C 10,C 11,C 37) 120.52 -0.000019 0.00 120.52
137. A(C 12,C 11,C 37) 117.99 -0.000001 -0.02 117.97
138. A(C 10,C 11,C 12) 121.31 0.000021 0.01 121.32
139. A(H 56,C 12,H 57) 107.92 0.000003 -0.00 107.92
140. A(C 13,C 12,H 57) 108.60 0.000032 -0.02 108.58
141. A(C 11,C 12,C 13) 112.18 -0.000002 -0.01 112.17
142. A(C 11,C 12,H 57) 110.62 0.000011 -0.01 110.61
143. A(C 13,C 12,H 56) 109.12 -0.000000 0.01 109.13
144. A(C 11,C 12,H 56) 108.30 -0.000043 0.04 108.33
145. A(C 12,C 13,C 14) 111.18 0.000032 -0.04 111.14
146. A(H 58,C 13,H 59) 107.69 0.000015 -0.02 107.67
147. A(C 12,C 13,H 59) 110.21 0.000044 -0.04 110.17
148. A(C 14,C 13,H 59) 110.68 -0.000038 -0.01 110.68
149. A(C 14,C 13,H 58) 108.13 -0.000024 0.05 108.18
150. A(C 12,C 13,H 58) 108.84 -0.000031 0.04 108.89
151. A(C 13,C 14,C 15) 122.56 -0.000017 -0.00 122.56
152. A(C 15,C 14,C 38) 119.80 0.000007 0.00 119.80
153. A(C 13,C 14,C 38) 117.53 0.000011 -0.00 117.53
154. A(C 14,C 15,C 16) 120.62 0.000008 -0.00 120.62
155. A(C 16,C 15,H 60) 119.50 -0.000009 0.00 119.50
156. A(C 14,C 15,H 60) 119.88 0.000001 -0.00 119.88
157. A(C 15,C 16,H 61) 119.44 -0.000009 0.00 119.45
158. A(C 17,C 16,H 61) 119.87 0.000007 -0.00 119.87
159. A(C 15,C 16,C 17) 120.68 0.000003 -0.00 120.68
160. A(C 18,C 17,C 39) 118.28 -0.000005 0.01 118.29
161. A(C 16,C 17,C 39) 119.52 -0.000001 -0.00 119.52
162. A(C 16,C 17,C 18) 122.11 0.000005 -0.01 122.10
163. A(C 19,C 18,H 62) 109.03 -0.000002 0.00 109.03
164. A(C 19,C 18,H 63) 110.46 -0.000006 0.00 110.46
165. A(H 62,C 18,H 63) 107.69 0.000001 -0.00 107.69
166. A(C 17,C 18,H 63) 110.49 0.000003 -0.01 110.49
167. A(C 17,C 18,H 62) 108.27 -0.000005 0.00 108.27
168. A(C 17,C 18,C 19) 110.81 0.000009 0.00 110.81
169. A(C 20,C 19,H 65) 110.34 0.000008 -0.00 110.34
170. A(C 20,C 19,H 64) 107.90 -0.000004 0.00 107.90
171. A(C 18,C 19,C 20) 111.42 -0.000002 0.00 111.42
172. A(C 18,C 19,H 64) 108.88 0.000008 -0.00 108.88
173. A(H 64,C 19,H 65) 107.63 -0.000001 -0.00 107.63
174. A(C 18,C 19,H 65) 110.54 -0.000007 0.01 110.55
175. A(C 19,C 20,C 21) 121.68 -0.000004 0.00 121.68
176. A(C 21,C 20,C 40) 119.98 -0.000002 0.00 119.98
177. A(C 19,C 20,C 40) 118.21 0.000006 0.00 118.21
178. A(C 20,C 21,C 22) 121.87 0.000003 0.00 121.87
179. A(C 22,C 21,H 66) 117.94 0.000003 -0.00 117.94
180. A(C 20,C 21,H 66) 120.17 -0.000006 0.00 120.17
181. A(C 21,C 22,C 23) 121.83 -0.000004 0.00 121.84
182. A(C 23,C 22,C 42) 119.60 -0.000001 0.00 119.60
183. A(C 21,C 22,C 42) 118.56 0.000006 -0.00 118.56
184. A(C 22,C 23,C 24) 121.38 -0.000001 -0.00 121.38
185. A(C 24,C 23,H 67) 119.17 -0.000005 0.00 119.17
186. A(C 22,C 23,H 67) 119.45 0.000006 -0.00 119.45
187. A(C 23,C 24,C 29) 119.17 0.000001 -0.00 119.17
188. A(C 23,C 24,C 25) 122.20 -0.000008 0.00 122.21
189. A(C 25,C 24,C 29) 118.62 0.000007 -0.00 118.61
190. A(C 24,C 25,C 26) 120.92 0.000001 0.00 120.92
191. A(C 26,C 25,H 68) 120.63 -0.000009 0.00 120.64
192. A(C 24,C 25,H 68) 118.44 0.000008 -0.00 118.44
193. A(C 25,C 26,C 27) 120.81 -0.000005 0.00 120.81
194. A(C 27,C 26,H 69) 118.68 0.000008 -0.00 118.68
195. A(C 25,C 26,H 69) 120.50 -0.000002 0.00 120.51
196. A(C 26,C 27,C 28) 119.44 -0.000002 -0.00 119.43
197. A(C 0,C 27,C 28) 119.24 -0.000003 0.00 119.24
198. A(C 0,C 27,C 26) 121.32 0.000005 -0.00 121.32
199. A(C 29,C 28,C 33) 119.92 -0.000010 -0.01 119.91
200. A(C 27,C 28,C 33) 118.84 -0.000001 0.01 118.84
201. A(C 27,C 28,C 29) 120.91 0.000011 0.00 120.91
202. A(C 28,C 29,C 30) 120.67 0.000012 -0.00 120.66
203. A(C 24,C 29,C 30) 120.04 0.000000 0.00 120.04
204. A(C 24,C 29,C 28) 119.29 -0.000012 0.00 119.29
205. A(C 31,C 30,C 42) 120.06 -0.000003 0.00 120.07
206. A(C 29,C 30,C 42) 119.58 -0.000001 -0.00 119.58
207. A(C 29,C 30,C 31) 120.23 0.000005 -0.00 120.23
208. A(C 32,C 31,C 34) 119.69 0.000016 -0.00 119.69
209. A(C 30,C 31,C 34) 119.35 0.000008 -0.01 119.34
210. A(C 30,C 31,C 32) 120.95 -0.000024 0.01 120.96
211. A(C 31,C 32,C 33) 119.43 0.000029 -0.02 119.41
212. A(C 5,C 32,C 33) 120.10 -0.000007 0.01 120.11
213. A(C 5,C 32,C 31) 120.41 -0.000022 0.01 120.42
214. A(C 28,C 33,C 32) 114.54 -0.000010 0.01 114.54
215. A(C 2,C 33,C 32) 111.24 0.000009 -0.00 111.24
216. A(C 2,C 33,C 28) 112.01 -0.000005 0.01 112.02
217. A(C 32,C 33,H 70) 106.41 0.000001 -0.01 106.40
218. A(C 28,C 33,H 70) 105.15 0.000006 -0.01 105.14
219. A(C 2,C 33,H 70) 106.83 -0.000001 0.01 106.84
220. A(C 35,C 34,C 36) 119.89 -0.000026 0.01 119.90
221. A(C 31,C 34,C 36) 120.21 0.000005 -0.00 120.21
222. A(C 31,C 34,C 35) 119.89 0.000021 -0.01 119.88
223. A(C 10,C 35,C 34) 118.89 0.000044 -0.01 118.88
224. A(C 6,C 35,C 34) 118.88 -0.000050 0.02 118.90
225. A(C 6,C 35,C 10) 122.23 0.000006 -0.00 122.22
226. A(C 37,C 36,C 41) 120.20 0.000008 -0.00 120.20
227. A(C 34,C 36,C 41) 119.93 -0.000009 0.01 119.93
228. A(C 34,C 36,C 37) 119.87 0.000002 -0.00 119.86
229. A(C 36,C 37,C 38) 119.37 -0.000029 0.01 119.38
230. A(C 11,C 37,C 38) 120.74 0.000003 -0.00 120.74
231. A(C 11,C 37,C 36) 119.71 0.000028 -0.01 119.70
232. A(C 37,C 38,C 39) 119.95 0.000014 -0.00 119.95
233. A(C 14,C 38,C 39) 119.20 -0.000015 0.01 119.20
234. A(C 14,C 38,C 37) 120.85 0.000002 -0.01 120.84
235. A(C 38,C 39,C 40) 119.65 0.000003 -0.00 119.65
236. A(C 17,C 39,C 40) 120.83 -0.000002 -0.00 120.82
237. A(C 17,C 39,C 38) 119.52 -0.000002 0.00 119.52
238. A(C 39,C 40,C 41) 119.74 -0.000004 0.00 119.75
239. A(C 20,C 40,C 41) 119.89 0.000005 -0.00 119.88
240. A(C 20,C 40,C 39) 120.29 -0.000002 0.00 120.30
241. A(C 40,C 41,C 42) 120.13 -0.000007 0.00 120.13
242. A(C 36,C 41,C 42) 119.50 -0.000002 -0.00 119.50
243. A(C 36,C 41,C 40) 120.35 0.000010 -0.00 120.35
244. A(C 30,C 42,C 41) 120.58 0.000003 -0.00 120.58
245. A(C 22,C 42,C 41) 119.31 -0.000005 0.00 119.31
246. A(C 22,C 42,C 30) 120.11 0.000002 -0.00 120.11
247. D(C 2,C 1,C 0,C 27) -0.88 0.000004 -0.04 -0.92
248. D(H 44,C 1,C 0,C 27) -177.24 0.000005 -0.03 -177.27
249. D(H 44,C 1,C 0,H 43) 1.10 0.000001 0.00 1.11
250. D(C 2,C 1,C 0,H 43) 177.47 -0.000001 -0.01 177.46
251. D(C 3,C 2,C 1,H 44) -32.55 0.000000 -0.00 -32.55
252. D(C 33,C 2,C 1,C 0) 30.81 0.000006 0.00 30.81
253. D(C 33,C 2,C 1,H 44) -152.68 0.000004 -0.01 -152.69
254. D(H 45,C 2,C 1,H 44) 88.03 0.000012 -0.01 88.02
255. D(H 45,C 2,C 1,C 0) -88.49 0.000014 0.01 -88.48
256. D(C 3,C 2,C 1,C 0) 150.93 0.000002 0.01 150.94
257. D(H 46,C 3,C 2,C 33) 174.56 0.000011 -0.09 174.47
258. D(C 4,C 3,C 2,C 33) -64.57 0.000012 -0.08 -64.65
259. D(C 4,C 3,C 2,C 1) 173.55 0.000012 -0.11 173.44
260. D(H 47,C 3,C 2,C 33) 56.31 0.000013 -0.11 56.20
261. D(H 46,C 3,C 2,C 1) 52.67 0.000011 -0.11 52.56
262. D(H 47,C 3,C 2,H 45) 174.08 0.000009 -0.13 173.95
263. D(C 4,C 3,C 2,H 45) 53.20 0.000008 -0.10 53.10
264. D(H 47,C 3,C 2,C 1) -65.58 0.000013 -0.13 -65.71
265. D(H 46,C 3,C 2,H 45) -67.67 0.000007 -0.11 -67.78
266. D(H 48,C 4,C 3,C 2) -79.99 -0.000004 0.12 -79.87
267. D(C 5,C 4,C 3,C 2) 40.37 -0.000007 0.11 40.48
268. D(H 48,C 4,C 3,H 47) 159.85 -0.000003 0.13 159.99
269. D(H 49,C 4,C 3,C 2) 163.67 0.000005 0.10 163.78
270. D(H 49,C 4,C 3,H 46) -74.57 0.000000 0.11 -74.46
271. D(H 49,C 4,C 3,H 47) 43.51 0.000006 0.11 43.63
272. D(C 5,C 4,C 3,H 46) 162.12 -0.000011 0.12 162.24
273. D(C 5,C 4,C 3,H 47) -79.79 -0.000006 0.12 -79.67
274. D(H 48,C 4,C 3,H 46) 41.77 -0.000009 0.13 41.90
275. D(C 6,C 5,C 4,H 48) -67.88 0.000017 -0.12 -68.01
276. D(C 6,C 5,C 4,H 49) 48.23 0.000002 -0.09 48.14
277. D(C 6,C 5,C 4,C 3) 171.32 0.000011 -0.11 171.20
278. D(C 32,C 5,C 4,H 48) 109.52 0.000007 -0.07 109.45
279. D(C 32,C 5,C 4,H 49) -134.36 -0.000008 -0.05 -134.41
280. D(C 32,C 5,C 4,C 3) -11.28 -0.000000 -0.06 -11.34
281. D(C 35,C 6,C 5,C 4) -178.21 -0.000002 -0.02 -178.23
282. D(C 35,C 6,C 5,C 32) 4.36 0.000010 -0.07 4.29
283. D(C 7,C 6,C 5,C 4) 0.65 0.000001 -0.02 0.63
284. D(C 7,C 6,C 5,C 32) -176.78 0.000012 -0.07 -176.85
285. D(H 51,C 7,C 6,C 35) 93.82 0.000021 -0.31 93.51
286. D(H 50,C 7,C 6,C 5) 33.13 0.000008 -0.27 32.86
287. D(C 8,C 7,C 6,C 35) -27.04 0.000023 -0.26 -27.30
288. D(C 8,C 7,C 6,C 5) 154.08 0.000020 -0.26 153.82
289. D(H 51,C 7,C 6,C 5) -85.06 0.000018 -0.31 -85.37
290. D(H 50,C 7,C 6,C 35) -147.99 0.000011 -0.27 -148.26
291. D(H 53,C 8,C 7,H 51) 176.83 -0.000011 0.24 177.06
292. D(H 53,C 8,C 7,H 50) 59.33 -0.000015 0.22 59.55
293. D(H 52,C 8,C 7,H 51) 58.20 -0.000012 0.23 58.43
294. D(H 52,C 8,C 7,C 6) 179.01 -0.000018 0.19 179.19
295. D(H 52,C 8,C 7,H 50) -59.30 -0.000015 0.21 -59.09
296. D(C 9,C 8,C 7,H 51) -63.35 -0.000021 0.22 -63.12
297. D(H 53,C 8,C 7,C 6) -62.37 -0.000018 0.19 -62.17
298. D(C 9,C 8,C 7,H 50) 179.16 -0.000025 0.20 179.36
299. D(C 9,C 8,C 7,C 6) 57.46 -0.000028 0.18 57.64
300. D(H 55,C 9,C 8,H 53) -58.66 -0.000016 0.09 -58.57
301. D(H 55,C 9,C 8,C 7) -178.45 -0.000016 0.10 -178.35
302. D(H 55,C 9,C 8,H 52) 59.97 -0.000017 0.09 60.06
303. D(H 54,C 9,C 8,H 52) -57.79 -0.000003 0.08 -57.71
304. D(H 54,C 9,C 8,H 53) -176.42 -0.000002 0.07 -176.35
305. D(C 10,C 9,C 8,H 53) 62.81 0.000002 0.06 62.87
306. D(H 54,C 9,C 8,C 7) 63.78 -0.000002 0.09 63.87
307. D(C 10,C 9,C 8,H 52) -178.57 0.000001 0.07 -178.49
308. D(C 10,C 9,C 8,C 7) -56.99 0.000002 0.08 -56.91
309. D(C 11,C 10,C 9,C 8) -154.22 0.000023 -0.20 -154.42
310. D(C 11,C 10,C 9,H 54) 85.03 0.000018 -0.21 84.82
311. D(C 35,C 10,C 9,H 55) 146.92 0.000018 -0.26 146.67
312. D(C 35,C 10,C 9,C 8) 26.11 0.000023 -0.25 25.87
313. D(C 11,C 10,C 9,H 55) -33.41 0.000018 -0.21 -33.62
314. D(C 35,C 10,C 9,H 54) -94.64 0.000018 -0.25 -94.89
315. D(C 37,C 11,C 10,C 35) -5.75 0.000025 -0.08 -5.83
316. D(C 37,C 11,C 10,C 9) 174.59 0.000025 -0.12 174.47
317. D(C 12,C 11,C 10,C 35) 179.30 0.000015 -0.02 179.28
318. D(C 12,C 11,C 10,C 9) -0.36 0.000015 -0.07 -0.43
319. D(H 57,C 12,C 11,C 37) 152.60 0.000019 0.04 152.64
320. D(H 57,C 12,C 11,C 10) -32.32 0.000028 -0.01 -32.33
321. D(H 56,C 12,C 11,C 37) -89.32 0.000002 0.05 -89.27
322. D(H 56,C 12,C 11,C 10) 85.76 0.000011 0.00 85.76
323. D(C 13,C 12,C 11,C 37) 31.17 -0.000028 0.08 31.25
324. D(C 13,C 12,C 11,C 10) -153.76 -0.000019 0.03 -153.73
325. D(H 59,C 13,C 12,H 56) -53.53 -0.000011 0.00 -53.52
326. D(H 58,C 13,C 12,H 57) -54.01 -0.000016 0.01 -54.00
327. D(H 58,C 13,C 12,H 56) -171.41 -0.000037 0.02 -171.40
328. D(H 58,C 13,C 12,C 11) 68.58 0.000019 -0.03 68.55
329. D(H 59,C 13,C 12,C 11) -173.53 0.000044 -0.04 -173.57
330. D(C 14,C 13,C 12,H 57) -173.01 0.000014 -0.06 -173.07
331. D(C 14,C 13,C 12,H 56) 69.59 -0.000007 -0.05 69.53
332. D(H 59,C 13,C 12,H 57) 63.88 0.000010 -0.01 63.87
333. D(C 14,C 13,C 12,C 11) -50.42 0.000049 -0.10 -50.52
334. D(C 38,C 14,C 13,H 58) -78.36 -0.000011 -0.01 -78.36
335. D(C 38,C 14,C 13,H 59) 163.91 0.000007 -0.02 163.89
336. D(C 15,C 14,C 13,H 58) 98.06 0.000009 -0.08 97.98
337. D(C 15,C 14,C 13,H 59) -19.68 0.000027 -0.09 -19.76
338. D(C 38,C 14,C 13,C 12) 41.07 -0.000045 0.06 41.13
339. D(C 15,C 14,C 13,C 12) -142.52 -0.000025 -0.01 -142.53
340. D(H 60,C 15,C 14,C 38) 179.73 -0.000003 -0.02 179.72
341. D(H 60,C 15,C 14,C 13) 3.40 -0.000023 0.05 3.45
342. D(C 16,C 15,C 14,C 38) -1.03 0.000003 -0.06 -1.10
343. D(C 16,C 15,C 14,C 13) -177.37 -0.000017 0.00 -177.36
344. D(H 61,C 16,C 15,C 14) -176.28 -0.000000 0.01 -176.27
345. D(C 17,C 16,C 15,H 60) -176.04 0.000001 -0.03 -176.07
346. D(C 17,C 16,C 15,C 14) 4.72 -0.000005 0.02 4.74
347. D(H 61,C 16,C 15,H 60) 2.95 0.000005 -0.03 2.92
348. D(C 39,C 17,C 16,H 61) 179.79 0.000001 0.02 179.81
349. D(C 39,C 17,C 16,C 15) -1.22 0.000005 0.02 -1.20
350. D(C 18,C 17,C 16,H 61) 3.11 0.000001 0.01 3.12
351. D(C 18,C 17,C 16,C 15) -177.90 0.000006 0.01 -177.89
352. D(H 63,C 18,C 17,C 39) 162.06 -0.000002 -0.01 162.04
353. D(H 62,C 18,C 17,C 39) -80.23 -0.000002 -0.02 -80.25
354. D(H 62,C 18,C 17,C 16) 96.48 -0.000002 -0.01 96.48
355. D(H 63,C 18,C 17,C 16) -21.23 -0.000002 -0.00 -21.23
356. D(C 19,C 18,C 17,C 39) 39.29 -0.000002 -0.01 39.28
357. D(C 19,C 18,C 17,C 16) -143.99 -0.000002 0.00 -143.99
358. D(H 65,C 19,C 18,H 63) 62.60 -0.000005 0.02 62.62
359. D(H 65,C 19,C 18,C 17) -174.61 0.000001 0.01 -174.60
360. D(H 64,C 19,C 18,H 63) -55.44 -0.000003 0.02 -55.42
361. D(H 64,C 19,C 18,H 62) -173.59 0.000001 0.02 -173.57
362. D(H 64,C 19,C 18,C 17) 67.35 0.000003 0.01 67.36
363. D(C 20,C 19,C 18,H 63) -174.33 -0.000002 0.02 -174.30
364. D(H 65,C 19,C 18,H 62) -55.55 -0.000000 0.02 -55.53
365. D(C 20,C 19,C 18,H 62) 67.53 0.000002 0.02 67.54
366. D(C 20,C 19,C 18,C 17) -51.54 0.000004 0.01 -51.53
367. D(C 40,C 20,C 19,H 65) 159.75 -0.000010 0.02 159.77
368. D(C 40,C 20,C 19,H 64) -82.91 -0.000009 0.01 -82.89
369. D(C 40,C 20,C 19,C 18) 36.56 -0.000004 0.01 36.57
370. D(C 21,C 20,C 19,H 65) -24.42 -0.000011 0.03 -24.39
371. D(C 21,C 20,C 19,H 64) 92.92 -0.000011 0.03 92.94
372. D(C 21,C 20,C 19,C 18) -147.61 -0.000006 0.02 -147.59
373. D(C 22,C 21,C 20,C 19) -173.66 0.000004 0.01 -173.66
374. D(H 66,C 21,C 20,C 40) -179.41 0.000001 0.02 -179.39
375. D(H 66,C 21,C 20,C 19) 4.84 0.000003 0.00 4.84
376. D(C 22,C 21,C 20,C 40) 2.09 0.000003 0.02 2.11
377. D(C 42,C 22,C 21,H 66) -175.83 0.000001 0.01 -175.82
378. D(C 42,C 22,C 21,C 20) 2.70 -0.000001 0.01 2.71
379. D(C 23,C 22,C 21,H 66) 3.16 -0.000001 0.01 3.17
380. D(C 23,C 22,C 21,C 20) -178.31 -0.000003 0.01 -178.30
381. D(H 67,C 23,C 22,C 42) -178.50 0.000001 0.01 -178.49
382. D(H 67,C 23,C 22,C 21) 2.52 0.000003 0.01 2.53
383. D(C 24,C 23,C 22,C 42) 1.88 0.000002 0.01 1.89
384. D(C 24,C 23,C 22,C 21) -177.10 0.000004 0.01 -177.09
385. D(C 29,C 24,C 23,H 67) -178.26 0.000001 0.01 -178.25
386. D(C 29,C 24,C 23,C 22) 1.36 0.000000 0.01 1.37
387. D(C 25,C 24,C 23,H 67) 0.38 0.000000 0.00 0.38
388. D(C 25,C 24,C 23,C 22) -180.00 -0.000001 0.00 -180.00
389. D(H 68,C 25,C 24,C 29) 179.90 0.000001 0.01 179.91
390. D(H 68,C 25,C 24,C 23) 1.25 0.000002 0.02 1.27
391. D(C 26,C 25,C 24,C 29) 0.26 0.000001 0.02 0.28
392. D(C 26,C 25,C 24,C 23) -178.39 0.000002 0.03 -178.36
393. D(H 69,C 26,C 25,H 68) 0.56 0.000001 -0.00 0.55
394. D(H 69,C 26,C 25,C 24) -179.82 0.000001 -0.01 -179.83
395. D(C 27,C 26,C 25,H 68) -178.82 0.000001 0.00 -178.82
396. D(C 27,C 26,C 25,C 24) 0.81 0.000001 -0.00 0.80
397. D(C 28,C 27,C 26,H 69) 179.81 -0.000002 -0.01 179.80
398. D(C 28,C 27,C 26,C 25) -0.80 -0.000002 -0.02 -0.82
399. D(C 0,C 27,C 26,H 69) -0.62 -0.000001 -0.04 -0.66
400. D(C 0,C 27,C 26,C 25) 178.77 -0.000001 -0.05 178.72
401. D(C 28,C 27,C 0,H 43) 168.67 0.000000 0.00 168.67
402. D(C 28,C 27,C 0,C 1) -12.92 -0.000004 0.03 -12.90
403. D(C 26,C 27,C 0,H 43) -10.91 -0.000000 0.03 -10.87
404. D(C 26,C 27,C 0,C 1) 167.50 -0.000005 0.06 167.56
405. D(C 33,C 28,C 27,C 26) 173.13 -0.000000 -0.01 173.12
406. D(C 33,C 28,C 27,C 0) -6.45 -0.000001 0.02 -6.43
407. D(C 29,C 28,C 27,C 26) -0.29 0.000001 0.02 -0.26
408. D(C 29,C 28,C 27,C 0) -179.87 0.000000 0.05 -179.82
409. D(C 30,C 29,C 28,C 33) 8.72 0.000001 0.02 8.74
410. D(C 30,C 29,C 28,C 27) -177.93 0.000001 -0.01 -177.94
411. D(C 24,C 29,C 28,C 33) -172.01 0.000001 0.02 -171.99
412. D(C 24,C 29,C 28,C 27) 1.34 0.000001 -0.01 1.33
413. D(C 30,C 29,C 24,C 25) 177.96 -0.000002 -0.01 177.95
414. D(C 30,C 29,C 24,C 23) -3.35 -0.000003 -0.02 -3.37
415. D(C 28,C 29,C 24,C 25) -1.32 -0.000002 -0.01 -1.33
416. D(C 28,C 29,C 24,C 23) 177.37 -0.000003 -0.02 177.35
417. D(C 42,C 30,C 29,C 28) -178.67 0.000003 0.01 -178.66
418. D(C 42,C 30,C 29,C 24) 2.06 0.000003 0.01 2.07
419. D(C 31,C 30,C 29,C 28) 5.45 -0.000002 0.03 5.48
420. D(C 31,C 30,C 29,C 24) -173.82 -0.000002 0.03 -173.79
421. D(C 34,C 31,C 30,C 42) -1.85 -0.000004 -0.03 -1.88
422. D(C 34,C 31,C 30,C 29) 174.01 0.000001 -0.05 173.96
423. D(C 32,C 31,C 30,C 42) 179.32 -0.000005 -0.02 179.30
424. D(C 32,C 31,C 30,C 29) -4.82 -0.000000 -0.04 -4.86
425. D(C 33,C 32,C 31,C 34) 171.24 -0.000001 -0.00 171.24
426. D(C 33,C 32,C 31,C 30) -9.93 0.000000 -0.01 -9.94
427. D(C 5,C 32,C 31,C 34) -5.92 0.000004 0.02 -5.90
428. D(C 5,C 32,C 31,C 30) 172.90 0.000005 0.01 172.92
429. D(C 33,C 32,C 5,C 6) -175.61 -0.000002 0.02 -175.58
430. D(C 33,C 32,C 5,C 4) 7.02 0.000009 -0.03 7.00
431. D(C 31,C 32,C 5,C 6) 1.54 -0.000006 0.00 1.54
432. D(C 31,C 32,C 5,C 4) -175.84 0.000005 -0.05 -175.88
433. D(H 70,C 33,C 32,C 5) 84.09 -0.000009 0.06 84.15
434. D(C 28,C 33,C 32,C 31) 22.64 -0.000001 0.06 22.70
435. D(C 28,C 33,C 32,C 5) -160.19 -0.000006 0.04 -160.15
436. D(C 2,C 33,C 32,C 5) -31.91 -0.000013 0.06 -31.85
437. D(H 70,C 33,C 28,C 29) 94.32 0.000006 -0.09 94.23
438. D(H 70,C 33,C 28,C 27) -79.16 0.000006 -0.06 -79.22
439. D(C 32,C 33,C 28,C 29) -22.12 0.000006 -0.07 -22.20
440. D(C 32,C 33,C 28,C 27) 164.39 0.000006 -0.04 164.35
441. D(C 2,C 33,C 28,C 29) -150.01 0.000007 -0.08 -150.09
442. D(C 2,C 33,C 28,C 27) 36.50 0.000006 -0.05 36.45
443. D(H 70,C 33,C 2,H 45) -173.17 -0.000009 0.03 -173.14
444. D(H 70,C 33,C 2,C 3) -55.75 0.000000 0.00 -55.75
445. D(H 70,C 33,C 2,C 1) 68.12 -0.000005 0.04 68.15
446. D(C 32,C 33,C 2,H 45) -57.43 -0.000004 0.02 -57.41
447. D(C 32,C 33,C 2,C 3) 59.99 0.000005 -0.01 59.98
448. D(C 2,C 33,C 32,C 31) 150.92 -0.000008 0.08 151.00
449. D(C 32,C 33,C 2,C 1) -176.14 -0.000000 0.02 -176.12
450. D(C 28,C 33,C 2,H 45) 72.19 -0.000014 0.03 72.22
451. D(C 28,C 33,C 2,C 3) -170.39 -0.000005 0.01 -170.38
452. D(H 70,C 33,C 32,C 31) -93.08 -0.000004 0.08 -93.00
453. D(C 28,C 33,C 2,C 1) -46.52 -0.000010 0.04 -46.48
454. D(C 36,C 34,C 31,C 32) -174.78 0.000001 0.01 -174.76
455. D(C 36,C 34,C 31,C 30) 6.38 -0.000000 0.02 6.40
456. D(C 35,C 34,C 31,C 32) 4.47 -0.000004 0.02 4.49
457. D(C 35,C 34,C 31,C 30) -174.38 -0.000005 0.03 -174.34
458. D(C 10,C 35,C 34,C 31) -178.72 0.000005 -0.09 -178.80
459. D(C 6,C 35,C 34,C 36) -179.47 0.000002 -0.08 -179.55
460. D(C 6,C 35,C 34,C 31) 1.28 0.000006 -0.09 1.19
461. D(C 34,C 35,C 10,C 11) 5.42 -0.000018 0.12 5.54
462. D(C 34,C 35,C 10,C 9) -174.91 -0.000018 0.16 -174.75
463. D(C 6,C 35,C 10,C 11) -174.58 -0.000020 0.12 -174.46
464. D(C 6,C 35,C 10,C 9) 5.09 -0.000019 0.16 5.25
465. D(C 34,C 35,C 6,C 7) 175.41 -0.000010 0.11 175.52
466. D(C 34,C 35,C 6,C 5) -5.71 -0.000008 0.11 -5.59
467. D(C 10,C 35,C 6,C 7) -4.59 -0.000009 0.11 -4.48
468. D(C 10,C 35,C 34,C 36) 0.53 0.000001 -0.08 0.45
469. D(C 10,C 35,C 6,C 5) 174.29 -0.000006 0.11 174.40
470. D(C 41,C 36,C 34,C 35) 174.39 0.000011 -0.01 174.38
471. D(C 41,C 36,C 34,C 31) -6.36 0.000007 0.00 -6.36
472. D(C 37,C 36,C 34,C 35) -6.11 0.000010 -0.01 -6.12
473. D(C 37,C 36,C 34,C 31) 173.13 0.000006 0.00 173.14
474. D(C 38,C 37,C 36,C 34) -178.92 0.000009 0.00 -178.92
475. D(C 11,C 37,C 36,C 41) -174.63 -0.000004 0.05 -174.58
476. D(C 11,C 37,C 36,C 34) 5.87 -0.000004 0.05 5.92
477. D(C 38,C 37,C 11,C 12) 0.04 -0.000011 -0.01 0.03
478. D(C 38,C 37,C 11,C 10) -175.08 -0.000023 0.04 -175.04
479. D(C 36,C 37,C 11,C 12) 175.18 -0.000001 -0.06 175.12
480. D(C 38,C 37,C 36,C 41) 0.57 0.000008 0.00 0.58
481. D(C 36,C 37,C 11,C 10) 0.06 -0.000012 -0.01 0.06
482. D(C 39,C 38,C 37,C 36) -7.65 0.000001 0.02 -7.63
483. D(C 39,C 38,C 37,C 11) 167.51 0.000015 -0.03 167.47
484. D(C 14,C 38,C 37,C 36) 173.16 -0.000003 0.02 173.18
485. D(C 14,C 38,C 37,C 11) -11.68 0.000010 -0.03 -11.71
486. D(C 39,C 38,C 14,C 15) -5.98 0.000000 0.07 -5.91
487. D(C 39,C 38,C 14,C 13) 170.54 0.000019 0.00 170.54
488. D(C 37,C 38,C 14,C 15) 173.22 0.000005 0.07 173.29
489. D(C 37,C 38,C 14,C 13) -10.27 0.000023 0.00 -10.26
490. D(C 40,C 39,C 38,C 14) -170.57 -0.000003 -0.02 -170.59
491. D(C 17,C 39,C 38,C 37) -169.82 -0.000006 -0.03 -169.85
492. D(C 17,C 39,C 38,C 14) 9.38 -0.000001 -0.03 9.35
493. D(C 40,C 39,C 17,C 18) -9.07 -0.000001 -0.01 -9.07
494. D(C 40,C 39,C 17,C 16) 174.13 -0.000001 -0.02 174.11
495. D(C 38,C 39,C 17,C 18) 170.99 -0.000003 -0.00 170.98
496. D(C 40,C 39,C 38,C 37) 10.23 -0.000008 -0.02 10.21
497. D(C 38,C 39,C 17,C 16) -5.81 -0.000003 -0.01 -5.83
498. D(C 41,C 40,C 20,C 21) -5.21 -0.000002 -0.03 -5.23
499. D(C 41,C 40,C 20,C 19) 170.69 -0.000004 -0.01 170.68
500. D(C 39,C 40,C 20,C 21) 177.96 -0.000001 -0.04 177.91
501. D(C 39,C 40,C 20,C 19) -6.15 -0.000003 -0.03 -6.18
502. D(C 41,C 40,C 39,C 38) -5.74 0.000009 0.01 -5.73
503. D(C 41,C 40,C 39,C 17) 174.31 0.000007 0.01 174.33
504. D(C 20,C 40,C 39,C 38) 171.10 0.000008 0.02 171.13
505. D(C 20,C 40,C 39,C 17) -8.84 0.000006 0.03 -8.82
506. D(C 42,C 41,C 40,C 39) -179.71 -0.000002 0.02 -179.69
507. D(C 42,C 41,C 40,C 20) 3.44 -0.000001 0.00 3.44
508. D(C 36,C 41,C 40,C 39) -1.33 0.000001 0.01 -1.32
509. D(C 36,C 41,C 40,C 20) -178.18 0.000001 -0.00 -178.19
510. D(C 42,C 41,C 36,C 37) -177.70 -0.000006 -0.02 -177.73
511. D(C 42,C 41,C 36,C 34) 1.79 -0.000007 -0.02 1.77
512. D(C 40,C 41,C 36,C 37) 3.91 -0.000009 -0.02 3.89
513. D(C 40,C 41,C 36,C 34) -176.59 -0.000010 -0.02 -176.61
514. D(C 30,C 42,C 41,C 36) 2.73 0.000002 0.02 2.76
515. D(C 22,C 42,C 41,C 40) 1.35 0.000003 0.02 1.38
516. D(C 22,C 42,C 41,C 36) -177.04 0.000000 0.03 -177.01
517. D(C 41,C 42,C 30,C 31) -2.70 0.000003 0.00 -2.70
518. D(C 41,C 42,C 30,C 29) -178.59 -0.000002 0.02 -178.56
519. D(C 22,C 42,C 30,C 31) 177.07 0.000005 -0.01 177.07
520. D(C 22,C 42,C 30,C 29) 1.19 -0.000001 0.01 1.20
521. D(C 41,C 42,C 22,C 23) 176.60 -0.000001 -0.03 176.57
522. D(C 41,C 42,C 22,C 21) -4.39 -0.000003 -0.03 -4.42
523. D(C 30,C 42,C 22,C 23) -3.18 -0.000002 -0.02 -3.20
524. D(C 30,C 42,C 41,C 40) -178.87 0.000005 0.02 -178.86
525. D(C 30,C 42,C 22,C 21) 175.83 -0.000004 -0.02 175.81
----------------------------------------------------------------------------
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 68 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 5.978483 -2.646821 4.464737
C 5.847901 -2.158667 3.232750
C 6.960800 -1.398621 2.573149
C 6.963866 -1.522821 1.055014
C 8.019481 -0.596034 0.457083
C 9.324307 -0.538195 1.217138
C 10.401736 0.131861 0.647796
C 10.261484 0.796984 -0.692810
C 11.247214 1.947072 -0.827373
C 12.665173 1.435607 -0.630275
C 12.808502 0.753826 0.703454
C 14.029283 0.680865 1.325508
C 15.266192 1.268823 0.695552
C 16.537857 0.569730 1.163239
C 16.587047 0.480916 2.656747
C 17.752460 0.627117 3.367736
C 17.761149 0.482204 4.757389
C 16.627118 0.096241 5.428639
C 16.587533 -0.024472 6.923978
C 15.706447 -1.193562 7.349877
C 14.355075 -1.127160 6.699169
C 13.238327 -1.582445 7.325232
C 11.980816 -1.644227 6.665792
C 10.834490 -2.076400 7.315648
C 9.616013 -2.190509 6.642402
C 8.436069 -2.629412 7.287915
C 7.268785 -2.762691 6.598037
C 7.209726 -2.482290 5.216277
C 8.348806 -2.050857 4.560983
C 9.559403 -1.883368 5.252837
C 10.710923 -1.400293 4.586310
C 10.625875 -0.962643 3.217483
C 9.441884 -1.098096 2.493284
C 8.314066 -1.906339 3.068251
C 11.754336 -0.364524 2.609689
C 11.648825 0.177989 1.306891
C 12.994297 -0.320879 3.295045
C 14.140671 0.141380 2.634680
C 15.392252 0.159203 3.329490
C 15.435977 -0.131065 4.707743
C 14.275925 -0.652290 5.356994
C 13.074057 -0.757343 4.650681
C 11.912485 -1.268824 5.290862
H 5.161851 -3.158822 4.954039
H 4.918025 -2.242019 2.688466
H 6.855007 -0.334964 2.838365
H 5.984614 -1.266309 0.643876
H 7.176389 -2.559998 0.783745
H 7.609320 0.420290 0.427244
H 8.213301 -0.897154 -0.575333
H 9.248081 1.177412 -0.824653
H 10.444760 0.062624 -1.485445
H 11.148919 2.415800 -1.808844
H 11.026620 2.700748 -0.067581
H 12.911193 0.727772 -1.430041
H 13.359173 2.274180 -0.700001
H 15.319614 2.330371 0.965711
H 15.212419 1.201617 -0.391344
H 16.551618 -0.449316 0.759311
H 17.417111 1.090611 0.778779
H 18.671028 0.869536 2.852087
H 18.676105 0.660859 5.304598
H 16.171914 0.903953 7.332811
H 17.596360 -0.141131 7.324765
H 16.184691 -2.129930 7.038786
H 15.603515 -1.219892 8.436484
H 13.292831 -1.934245 8.346614
H 10.883806 -2.336868 8.363934
H 8.482593 -2.863152 8.342071
H 6.370454 -3.095928 7.098635
H 8.434262 -2.934523 2.675298
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 11.297695 -5.001767 8.437131
1 C 6.0000 0 12.011 11.050931 -4.079289 6.109013
2 C 6.0000 0 12.011 13.154006 -2.643011 4.862548
3 C 6.0000 0 12.011 13.159799 -2.877715 1.993687
4 C 6.0000 0 12.011 15.154622 -1.126341 0.863762
5 C 6.0000 0 12.011 17.620387 -1.017041 2.300057
6 C 6.0000 0 12.011 19.656432 0.249180 1.224156
7 C 6.0000 0 12.011 19.391395 1.506081 -1.309221
8 C 6.0000 0 12.011 21.254155 3.679433 -1.563507
9 C 6.0000 0 12.011 23.933708 2.712903 -1.191046
10 C 6.0000 0 12.011 24.204561 1.424525 1.329336
11 C 6.0000 0 12.011 26.511502 1.286649 2.504847
12 C 6.0000 0 12.011 28.848921 2.397728 1.314404
13 C 6.0000 0 12.011 31.252020 1.076634 2.198204
14 C 6.0000 0 12.011 31.344975 0.908799 5.020523
15 C 6.0000 0 12.011 33.547288 1.185079 6.364099
16 C 6.0000 0 12.011 33.563708 0.911233 8.990163
17 C 6.0000 0 12.011 31.420700 0.181869 10.258641
18 C 6.0000 0 12.011 31.345894 -0.046246 13.084422
19 C 6.0000 0 12.011 29.680884 -2.255504 13.889254
20 C 6.0000 0 12.011 27.127160 -2.130025 12.659594
21 C 6.0000 0 12.011 25.016813 -2.990388 13.842683
22 C 6.0000 0 12.011 22.640461 -3.107139 12.596522
23 C 6.0000 0 12.011 20.474218 -3.923828 13.824571
24 C 6.0000 0 12.011 18.171632 -4.139463 12.552320
25 C 6.0000 0 12.011 15.941861 -4.968869 13.772163
26 C 6.0000 0 12.011 13.736014 -5.220730 12.468484
27 C 6.0000 0 12.011 13.624407 -4.690848 9.857335
28 C 6.0000 0 12.011 15.776957 -3.875559 8.619009
29 C 6.0000 0 12.011 18.064653 -3.559049 9.926423
30 C 6.0000 0 12.011 20.240711 -2.646170 8.666869
31 C 6.0000 0 12.011 20.079993 -1.819131 6.080162
32 C 6.0000 0 12.011 17.842575 -2.075101 4.711623
33 C 6.0000 0 12.011 15.711308 -3.602458 5.798155
34 C 6.0000 0 12.011 22.212475 -0.688850 4.931597
35 C 6.0000 0 12.011 22.013088 0.336350 2.469666
36 C 6.0000 0 12.011 24.555662 -0.606374 6.226732
37 C 6.0000 0 12.011 26.721996 0.267170 4.978824
38 C 6.0000 0 12.011 29.087141 0.300850 6.291824
39 C 6.0000 0 12.011 29.169769 -0.247677 8.896345
40 C 6.0000 0 12.011 26.977588 -1.232649 10.123252
41 C 6.0000 0 12.011 24.706387 -1.431171 8.788513
42 C 6.0000 0 12.011 22.511333 -2.397729 9.998281
43 H 1.0000 0 1.008 9.754486 -5.969309 9.361778
44 H 1.0000 0 1.008 9.293720 -4.236802 5.080464
45 H 1.0000 0 1.008 12.954085 -0.632991 5.363733
46 H 1.0000 0 1.008 11.309281 -2.392977 1.216750
47 H 1.0000 0 1.008 13.561409 -4.837694 1.481063
48 H 1.0000 0 1.008 14.379532 0.794233 0.807375
49 H 1.0000 0 1.008 15.520890 -1.695376 -1.087223
50 H 1.0000 0 1.008 17.476340 2.224985 -1.558368
51 H 1.0000 0 1.008 19.737736 0.118342 -2.807085
52 H 1.0000 0 1.008 21.068404 4.565201 -3.418220
53 H 1.0000 0 1.008 20.837293 5.103675 -0.127710
54 H 1.0000 0 1.008 24.398618 1.375289 -2.702386
55 H 1.0000 0 1.008 25.245178 4.297578 -1.322811
56 H 1.0000 0 1.008 28.949874 4.403763 1.824929
57 H 1.0000 0 1.008 28.747306 2.270727 -0.739533
58 H 1.0000 0 1.008 31.278025 -0.849084 1.434890
59 H 1.0000 0 1.008 32.913570 2.060955 1.471679
60 H 1.0000 0 1.008 35.283129 1.643185 5.389663
61 H 1.0000 0 1.008 35.292724 1.248842 10.024238
62 H 1.0000 0 1.008 30.560489 1.708223 13.857004
63 H 1.0000 0 1.008 33.252302 -0.266700 13.841800
64 H 1.0000 0 1.008 30.584634 -4.024984 13.301378
65 H 1.0000 0 1.008 29.486369 -2.305261 15.942644
66 H 1.0000 0 1.008 25.119811 -3.655193 15.772815
67 H 1.0000 0 1.008 20.567413 -4.416041 15.805545
68 H 1.0000 0 1.008 16.029778 -5.410573 15.764229
69 H 1.0000 0 1.008 12.038414 -5.850457 13.414476
70 H 1.0000 0 1.008 15.938445 -5.545446 5.055580
-----------------------------------------------------------
| ===================== |
| 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 2022/08/04 at 09:42:08.700
-------------------------------------------------
| 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 : 71
number of electrons : 200
charge : 0
spin : 0.0
first test random number : 0.72065597902764
ID Z sym. atoms
1 6 C 1-43
2 1 H 44-71
-------------------------------------------------
| 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 200 :
: # atomic orbitals 200 :
: # shells 114 :
: # electrons 200 :
: 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 -108.5169627 -0.108517E+03 0.787E-03 1.50 0.0 T
2 -108.5169627 -0.702879E-08 0.463E-03 1.50 2.6 T
3 -108.5169627 0.678419E-08 0.354E-04 1.50 33.5 T
4 -108.5169627 -0.964818E-08 0.102E-04 1.50 115.9 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6501460 -17.6914
... ... ... ...
94 2.0000 -0.3842305 -10.4554
95 2.0000 -0.3828647 -10.4183
96 2.0000 -0.3815512 -10.3825
97 2.0000 -0.3744993 -10.1906
98 2.0000 -0.3672859 -9.9944
99 2.0000 -0.3631443 -9.8817
100 2.0000 -0.3346838 -9.1072 (HOMO)
101 -0.2793910 -7.6026 (LUMO)
102 -0.2452343 -6.6732
103 -0.2396608 -6.5215
104 -0.2283400 -6.2134
105 -0.2188262 -5.9546
... ... ...
200 0.7626313 20.7523
-------------------------------------------------------------
HL-Gap 0.0552928 Eh 1.5046 eV
Fermi-level -0.3070374 Eh -8.3549 eV
SCC (total) 0 d, 0 h, 0 min, 0.125 sec
SCC setup ... 0 min, 0.001 sec ( 0.498%)
Dispersion ... 0 min, 0.002 sec ( 1.217%)
classical contributions ... 0 min, 0.000 sec ( 0.286%)
integral evaluation ... 0 min, 0.021 sec ( 17.142%)
iterations ... 0 min, 0.028 sec ( 22.067%)
molecular gradient ... 0 min, 0.073 sec ( 58.139%)
printout ... 0 min, 0.001 sec ( 0.638%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -106.584609849900 Eh ::
:: gradient norm 0.000260773282 Eh/a0 ::
:: HOMO-LUMO gap 1.504593603048 eV ::
::.................................................::
:: SCC energy -108.516962702796 Eh ::
:: -> isotropic ES 0.005510335123 Eh ::
:: -> anisotropic ES 0.011793649359 Eh ::
:: -> anisotropic XC 0.046783241929 Eh ::
:: -> dispersion -0.113170325601 Eh ::
:: repulsion energy 1.932595976255 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -106.584609849900 Eh |
| GRADIENT NORM 0.000260773282 Eh/α |
| HOMO-LUMO GAP 1.504593603048 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/08/04 at 09:42:08.855
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.155 sec
* cpu-time: 0 d, 0 h, 0 min, 0.154 sec
* ratio c/w: 0.996 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.125 sec
* cpu-time: 0 d, 0 h, 0 min, 0.125 sec
* ratio c/w: 0.995 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -106.584609849900
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
Timings for individual modules:
Sum of individual times ... 44.501 sec (= 0.742 min)
Geometry relaxation ... 30.552 sec (= 0.509 min) 68.7 %
XTB module ... 13.950 sec (= 0.232 min) 31.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 761 msec