***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *************************************** The coordinates will be read from file: geom.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. ================================================================================ ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation WARNING: TRAH-SCF for XTB is not implemented! ===> : Turning TRAH off! ================================================================================ INPUT FILE ================================================================================ NAME = cmmd.in | 1> #CMMDE generated Orca input file | 2> !XTB2 opt | 3> %pal | 4> nprocs 1 | 5> end | 6> %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 (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 09:41:50.157 ------------------------------------------------- | 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