***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] 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 : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: 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) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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: 7.0.0 For citations please refer to: https://libxc.gitlab.io 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:47:18 2026 * Host name: compute-0-37 * Process ID: 3039704 * Working dir.: /scr/dsmall/605637 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/interpolate_4_5/32structures/expand/geom_16/geom_16.xyz *************************************** ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian or Gradient calculation will be started on localhost WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD Using external energy/gradient program given in input: "/home/mgcf/software-ws/orca/scripts/uma_xtb_solv" WARNING: four-center integrals in TRAH must be done with SHARK! ===> : Turning Shark on ================================================================================ INPUT FILE ================================================================================ NAME = optts.inp | 1> !ExtOpt OptTS numfreq | 2> | 3> %geom | 4> inhess Read | 5> InHessName "/home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/interpolate_4_5/32structures/expand/OptTS/freq_init.hess" | 6> MaxStep 0.1 | 7> end | 8> | 9> %method | 10> ProgExt "/home/mgcf/software-ws/orca/scripts/uma_xtb_solv" | 11> Ext_Params "-b 127.0.0.1:$myPort --device cuda -m uma-s-1p2" | 12> end | 13> | 14> %Maxcore 3000 | 15> %pal nprocs 4 end | 16> | 17> * xyzfile 1 1 /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/interpolate_4_5/32structures/expand/geom_16/geom_16.xyz | 18> | 19> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... Bofill Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Read Max. no of cycles MaxIter .... 240 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 redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Following TS mode number ... 0 Evaluating the initial hessian ... (Reading Exact Hessian)... InHessName: /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/interpolate_4_5/32structures/expand/OptTS/freq_init.hess The file is opened as a .hess file done done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 386 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value d2E/dq (diagonal element) ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3883 0.460157 2. B(C 4,C 1) 1.4100 0.370370 3. B(C 5,C 4) 1.5035 0.317448 4. B(H 6,C 5) 1.0931 0.336646 5. B(H 7,C 5) 1.0912 0.323589 6. B(H 8,C 2) 1.0815 0.365305 7. B(C 9,C 0) 1.5006 0.295613 8. B(H 10,C 9) 1.0951 0.331996 9. B(H 11,H 8) 2.4290 0.013160 10. B(H 11,C 9) 1.0901 0.341469 11. B(H 12,C 9) 1.0886 0.343994 12. B(C 13,C 0) 1.5061 0.288859 13. B(H 14,C 13) 1.0860 0.351569 14. B(H 15,C 13) 1.0892 0.344376 15. B(H 16,C 13) 1.0948 0.333330 16. B(C 17,C 3) 1.5113 0.325826 17. B(C 18,C 17) 1.5474 0.292104 18. B(C 18,C 5) 1.5315 0.302225 19. B(H 19,C 17) 1.0881 0.347747 20. B(H 20,C 17) 1.0911 0.335424 21. B(H 21,C 4) 1.0862 0.348827 22. B(C 22,C 3) 1.3812 0.483452 23. B(C 23,C 22) 1.4095 0.407883 24. B(C 23,C 2) 1.3619 0.527534 25. B(H 24,C 3) 1.0833 0.358459 26. B(H 25,C 2) 1.0796 0.365322 27. B(H 26,C 23) 1.0835 0.357943 28. B(H 27,C 22) 1.0860 0.355416 29. B(Au 28,C 1) 2.0804 0.142066 30. B(P 29,Au 28) 2.2920 0.117212 31. B(C 30,C 18) 1.5205 0.281499 32. B(C 31,C 18) 1.5268 0.275111 33. B(O 32,C 30) 1.2051 0.825238 34. B(O 33,C 31) 1.2064 0.831209 35. B(O 34,C 30) 1.3318 0.432725 36. B(O 35,C 31) 1.3304 0.435073 37. B(C 36,O 34) 1.4422 0.314625 38. B(H 37,C 36) 1.0845 0.356068 39. B(H 38,C 36) 1.0879 0.346929 40. B(H 39,C 36) 1.0880 0.346920 41. B(C 40,O 35) 1.4428 0.313216 42. B(H 41,C 40) 1.0879 0.347092 43. B(H 42,C 40) 1.0880 0.346778 44. B(H 43,C 40) 1.0845 0.356091 45. B(O 44,P 29) 1.5838 0.334672 46. B(O 45,P 29) 1.6062 0.330503 47. B(O 46,P 29) 1.6039 0.338178 48. B(C 48,C 47) 1.3904 0.398178 49. B(C 49,C 48) 1.3880 0.404036 50. B(C 50,C 49) 1.3850 0.404434 51. B(C 50,O 45) 1.4036 0.346980 52. B(C 51,C 50) 1.3834 0.407829 53. B(C 52,C 51) 1.3904 0.399157 54. B(C 52,C 47) 1.3883 0.402745 55. B(H 53,C 47) 1.0824 0.361040 56. B(H 54,C 48) 1.0826 0.361241 57. B(H 55,C 49) 1.0826 0.361904 58. B(H 55,H 25) 3.1322 0.005895 59. B(H 56,C 51) 1.0825 0.362743 60. B(H 57,C 52) 1.0829 0.359793 61. B(H 57,H 20) 3.0285 0.002181 62. B(C 59,C 58) 1.3890 0.400888 63. B(C 60,C 59) 1.3876 0.404730 64. B(C 61,C 60) 1.3830 0.392979 65. B(C 61,O 46) 1.4087 0.337304 66. B(C 62,C 61) 1.3823 0.410032 67. B(C 63,C 62) 1.3890 0.402423 68. B(C 63,C 58) 1.3881 0.402840 69. B(H 64,C 58) 1.0821 0.361755 70. B(H 65,C 59) 1.0823 0.361860 71. B(H 66,O 32) 2.7144 0.005612 72. B(H 66,C 60) 1.0825 0.358943 73. B(H 67,C 62) 1.0829 0.361092 74. B(H 68,C 63) 1.0823 0.361629 75. B(C 70,C 69) 1.3883 0.402802 76. B(C 71,C 70) 1.3867 0.401327 77. B(C 72,C 71) 1.3836 0.407834 78. B(C 72,O 44) 1.4019 0.307123 79. B(C 73,C 72) 1.3832 0.404227 80. B(C 74,C 73) 1.3889 0.391923 81. B(C 74,C 69) 1.3871 0.401942 82. B(H 75,H 7) 10.1021 0.011285 83. B(H 75,C 69) 1.0819 0.343499 84. B(H 76,C 70) 1.0822 0.361866 85. B(H 77,C 71) 1.0820 0.363605 86. B(H 78,C 73) 1.0810 0.365808 87. B(H 79,C 74) 1.0823 0.361491 88. A(C 1,C 0,C 9) 120.2258 0.177087 89. A(C 9,C 0,C 13) 113.0891 0.163328 90. A(C 1,C 0,C 13) 124.8072 0.195043 91. A(C 4,C 1,Au 28) 117.5617 0.076665 92. A(C 0,C 1,Au 28) 123.6047 0.131921 93. A(C 0,C 1,C 4) 118.6620 0.169516 94. A(H 8,C 2,H 25) 116.4790 0.071320 95. A(C 23,C 2,H 25) 122.4220 0.084181 96. A(H 8,C 2,C 23) 119.9511 0.081865 97. A(C 17,C 3,C 22) 121.7127 0.120272 98. A(C 22,C 3,H 24) 119.1681 0.088176 99. A(C 17,C 3,H 24) 115.8656 0.090676 100. A(C 1,C 4,C 5) 122.9963 0.092730 101. A(C 5,C 4,H 21) 113.3791 0.085967 102. A(C 1,C 4,H 21) 118.8396 0.082102 103. A(C 4,C 5,H 6) 109.0612 0.066822 104. A(H 6,C 5,C 18) 111.0432 0.085006 105. A(H 6,C 5,H 7) 107.1105 0.022740 106. A(C 4,C 5,C 18) 109.6991 0.193820 107. A(H 7,C 5,C 18) 109.0422 0.075934 108. A(C 4,C 5,H 7) 110.8618 0.064432 109. A(H 10,C 9,H 11) 106.6163 0.053914 110. A(H 11,C 9,H 12) 110.0004 0.061926 111. A(C 0,C 9,H 10) 108.0029 0.097081 112. A(C 0,C 9,H 12) 112.4554 0.102220 113. A(H 10,C 9,H 12) 107.6522 0.059718 114. A(C 0,C 9,H 11) 111.8325 0.114172 115. A(C 0,C 13,H 14) 114.6313 0.106150 116. A(H 15,C 13,H 16) 106.8898 0.059421 117. A(H 14,C 13,H 16) 107.9343 0.058777 118. A(H 14,C 13,H 15) 108.4568 0.058074 119. A(C 0,C 13,H 15) 110.6166 0.106800 120. A(C 0,C 13,H 16) 108.0043 0.091793 121. A(H 19,C 17,H 20) 108.2787 0.027197 122. A(C 3,C 17,H 20) 108.3266 0.062813 123. A(C 18,C 17,H 20) 108.8466 0.074419 124. A(C 3,C 17,H 19) 110.9954 0.072162 125. A(C 3,C 17,C 18) 110.3555 0.174033 126. A(C 18,C 17,H 19) 109.9709 0.065859 127. A(C 30,C 18,C 31) 109.5404 0.130949 128. A(C 5,C 18,C 31) 109.2293 0.092592 129. A(C 5,C 18,C 17) 106.5613 0.047731 130. A(C 17,C 18,C 30) 109.7267 0.038530 131. A(C 5,C 18,C 30) 111.2681 0.047740 132. A(C 17,C 18,C 31) 110.4813 0.110748 133. A(C 23,C 22,H 27) 117.8753 0.107235 134. A(C 3,C 22,H 27) 117.2330 0.112374 135. A(C 3,C 22,C 23) 124.3390 0.184388 136. A(C 22,C 23,H 26) 117.2436 0.107030 137. A(C 2,C 23,H 26) 118.9137 0.103587 138. A(C 2,C 23,C 22) 123.1299 0.170521 139. A(C 1,Au 28,P 29) 174.6357 0.096450 140. A(O 45,P 29,O 46) 100.3505 0.079900 141. A(O 44,P 29,O 46) 106.5337 0.075842 142. A(Au 28,P 29,O 46) 115.6060 0.073118 143. A(O 44,P 29,O 45) 102.6056 0.075330 144. A(Au 28,P 29,O 45) 114.7680 0.066772 145. A(Au 28,P 29,O 44) 115.1692 0.043406 146. A(O 32,C 30,O 34) 124.5309 0.204613 147. A(C 18,C 30,O 32) 124.9332 0.157917 148. A(C 18,C 30,O 34) 110.4752 0.172958 149. A(O 33,C 31,O 35) 124.2829 0.211009 150. A(C 18,C 31,O 35) 110.6457 0.178315 151. A(C 18,C 31,O 33) 125.0129 0.168836 152. A(C 30,O 34,C 36) 115.9725 0.282267 153. A(C 31,O 35,C 40) 116.0678 0.286102 154. A(H 37,C 36,H 38) 110.8622 0.067583 155. A(O 34,C 36,H 38) 109.9732 0.141326 156. A(O 34,C 36,H 37) 105.4815 0.141570 157. A(H 38,C 36,H 39) 109.5280 0.068580 158. A(H 37,C 36,H 39) 110.8664 0.067537 159. A(O 34,C 36,H 39) 110.0679 0.141298 160. A(H 42,C 40,H 43) 110.8735 0.067304 161. A(H 41,C 40,H 43) 110.8762 0.067839 162. A(O 35,C 40,H 43) 105.4306 0.141876 163. A(H 41,C 40,H 42) 109.5372 0.068497 164. A(O 35,C 40,H 42) 110.0905 0.140820 165. A(O 35,C 40,H 41) 109.9696 0.142677 166. A(P 29,O 44,C 72) 128.8933 0.109998 167. A(P 29,O 45,C 50) 118.1708 0.116187 168. A(P 29,O 46,C 61) 118.3531 0.188583 169. A(C 52,C 47,H 53) 120.0163 0.081125 170. A(C 48,C 47,H 53) 120.0155 0.081034 171. A(C 48,C 47,C 52) 119.9615 0.082709 172. A(C 49,C 48,H 54) 119.6152 0.080658 173. A(C 47,C 48,H 54) 120.1358 0.080776 174. A(C 47,C 48,C 49) 120.2457 0.080994 175. A(C 50,C 49,H 55) 119.4800 0.077681 176. A(C 48,C 49,H 55) 121.7076 0.078030 177. A(C 48,C 49,C 50) 118.8063 0.080781 178. A(C 49,C 50,C 51) 121.9595 0.087459 179. A(O 45,C 50,C 51) 119.8066 0.137898 180. A(O 45,C 50,C 49) 118.2188 0.138262 181. A(C 52,C 51,H 56) 121.5217 0.078376 182. A(C 50,C 51,H 56) 119.8481 0.078333 183. A(C 50,C 51,C 52) 118.6200 0.080729 184. A(C 51,C 52,H 57) 119.3539 0.080982 185. A(C 47,C 52,H 57) 120.2351 0.080981 186. A(C 47,C 52,C 51) 120.4053 0.081092 187. A(C 63,C 58,H 64) 119.9152 0.081366 188. A(C 59,C 58,H 64) 120.0104 0.081333 189. A(C 59,C 58,C 63) 120.0726 0.082792 190. A(C 60,C 59,H 65) 119.1129 0.080639 191. A(C 58,C 59,H 65) 120.6750 0.079251 192. A(C 58,C 59,C 60) 120.2117 0.080995 193. A(C 61,C 60,H 66) 120.5255 0.076895 194. A(C 59,C 60,H 66) 120.8206 0.078746 195. A(C 59,C 60,C 61) 118.6521 0.080424 196. A(C 60,C 61,C 62) 122.2275 0.087648 197. A(O 46,C 61,C 62) 119.4173 0.145303 198. A(O 46,C 61,C 60) 118.3461 0.146159 199. A(C 63,C 62,H 67) 121.4307 0.078614 200. A(C 61,C 62,H 67) 120.0763 0.078152 201. A(C 61,C 62,C 63) 118.4870 0.081003 202. A(C 62,C 63,H 68) 119.4663 0.081072 203. A(C 58,C 63,H 68) 120.1867 0.081147 204. A(C 58,C 63,C 62) 120.3462 0.080991 205. A(C 74,C 69,H 75) 120.0420 0.080446 206. A(C 70,C 69,H 75) 120.1188 0.081031 207. A(C 70,C 69,C 74) 119.8387 0.080502 208. A(C 69,C 70,C 71) 120.2392 0.080412 209. A(C 71,C 70,H 76) 119.5574 0.080904 210. A(C 69,C 70,H 76) 120.2033 0.080796 211. A(C 70,C 71,C 72) 118.8703 0.079418 212. A(C 72,C 71,H 77) 119.4699 0.076822 213. A(C 70,C 71,H 77) 121.6596 0.077540 214. A(C 71,C 72,C 73) 122.0022 0.083988 215. A(O 44,C 72,C 73) 122.1978 0.143780 216. A(O 44,C 72,C 71) 115.7905 0.149386 217. A(C 72,C 73,C 74) 118.3717 0.080115 218. A(C 74,C 73,H 78) 120.7693 0.080499 219. A(C 72,C 73,H 78) 120.8582 0.079845 220. A(C 69,C 74,C 73) 120.6745 0.080612 221. A(C 73,C 74,H 79) 119.2176 0.081254 222. A(C 69,C 74,H 79) 120.1073 0.081016 223. D(Au 28,C 1,C 0,C 9) -9.6067 0.013218 224. D(Au 28,C 1,C 0,C 13) -172.9035 0.017938 225. D(C 4,C 1,C 0,C 13) 11.9810 0.023514 226. D(C 4,C 1,C 0,C 9) 175.2778 0.033462 227. D(C 5,C 4,C 1,Au 28) 22.8136 0.017598 228. D(H 21,C 4,C 1,Au 28) 176.6663 0.013483 229. D(C 5,C 4,C 1,C 0) -161.7747 0.034781 230. D(H 21,C 4,C 1,C 0) -7.9220 0.022158 231. D(H 6,C 5,C 4,C 1) 88.9918 0.020068 232. D(H 7,C 5,C 4,H 21) 176.1639 0.025985 233. D(H 7,C 5,C 4,C 1) -28.7055 0.016000 234. D(H 6,C 5,C 4,H 21) -66.1388 0.024081 235. D(C 18,C 5,C 4,C 1) -149.1900 0.056098 236. D(H 10,C 9,C 0,C 13) 71.8429 0.013099 237. D(H 10,C 9,C 0,C 1) -93.2923 0.013480 238. D(H 11,C 9,C 0,C 13) -45.1648 0.016855 239. D(H 11,C 9,C 0,C 1) 149.7000 0.020144 240. D(H 12,C 9,C 0,C 1) 25.3488 0.027221 241. D(H 16,C 13,C 0,C 1) 87.4645 0.023347 242. D(H 14,C 13,C 0,C 9) 162.7818 0.013969 243. D(H 15,C 13,C 0,C 9) 39.7845 0.014204 244. D(H 14,C 13,C 0,C 1) -32.8803 0.014749 245. D(H 15,C 13,C 0,C 1) -155.8777 0.014559 246. D(H 20,C 17,C 3,C 22) 137.9941 0.035960 247. D(C 18,C 17,C 3,C 22) -102.9375 0.031419 248. D(C 18,C 17,C 3,H 24) 97.6260 0.029974 249. D(H 19,C 17,C 3,H 24) -140.1938 0.019060 250. D(H 19,C 17,C 3,C 22) 19.2426 0.018107 251. D(C 17,C 18,C 5,H 6) 174.9885 0.029404 252. D(C 17,C 18,C 5,H 7) -67.2185 0.030070 253. D(C 17,C 18,C 5,C 4) 54.3639 0.046983 254. D(C 30,C 18,C 5,H 7) 52.3610 0.021076 255. D(C 30,C 18,C 17,H 20) -29.4744 0.020809 256. D(C 30,C 18,C 5,C 4) 173.9434 0.033809 257. D(C 30,C 18,C 17,C 3) -148.2261 0.033648 258. D(C 30,C 18,C 17,H 19) 88.9925 0.020772 259. D(C 5,C 18,C 17,H 20) 91.1001 0.026383 260. D(C 5,C 18,C 17,H 19) -150.4330 0.029080 261. D(C 5,C 18,C 17,C 3) -27.6516 0.045527 262. D(C 30,C 18,C 5,H 6) -65.4320 0.018725 263. D(H 27,C 22,C 3,H 24) 168.8955 0.018423 264. D(H 27,C 22,C 3,C 17) 10.1159 0.023118 265. D(C 23,C 22,C 3,H 24) -19.8341 0.026499 266. D(C 23,C 22,C 3,C 17) -178.6137 0.040848 267. D(H 26,C 23,C 22,H 27) 0.7174 0.013544 268. D(H 26,C 23,C 22,C 3) -170.5013 0.020318 269. D(C 2,C 23,C 22,H 27) 170.9233 0.026534 270. D(C 2,C 23,C 22,C 3) -0.2955 0.022143 271. D(H 26,C 23,C 2,H 25) -170.8735 0.025804 272. D(H 26,C 23,C 2,H 8) -3.5549 0.020913 273. D(C 22,C 23,C 2,H 25) 19.0757 0.024704 274. D(C 22,C 23,C 2,H 8) -173.6057 0.040193 275. D(P 29,Au 28,C 1,C 4) 37.4609 0.018435 276. D(P 29,Au 28,C 1,C 0) -137.7046 0.018998 277. D(O 46,P 29,Au 28,C 1) -72.8044 0.030388 278. D(O 45,P 29,Au 28,C 1) 43.3340 0.029917 279. D(O 44,P 29,Au 28,C 1) 162.1743 0.029540 280. D(O 34,C 30,C 18,C 17) -70.4678 0.025529 281. D(O 34,C 30,C 18,C 5) 171.8532 0.026569 282. D(O 32,C 30,C 18,C 31) -131.7525 0.039037 283. D(O 32,C 30,C 18,C 17) 106.8013 0.023158 284. D(O 32,C 30,C 18,C 5) -10.8776 0.022514 285. D(O 33,C 31,C 18,C 5) 105.7937 0.025535 286. D(O 35,C 31,C 18,C 17) 171.5746 0.032005 287. D(O 35,C 31,C 18,C 5) -71.5187 0.031811 288. D(O 33,C 31,C 18,C 30) -132.1035 0.022696 289. D(O 33,C 31,C 18,C 17) -11.1131 0.024957 290. D(C 36,O 34,C 30,C 18) 178.4051 0.021594 291. D(C 36,O 34,C 30,O 32) 1.1227 0.021874 292. D(C 40,O 35,C 31,O 33) 1.3902 0.020795 293. D(C 40,O 35,C 31,C 18) 178.7261 0.021262 294. D(H 39,C 36,O 34,C 30) -60.1492 0.023131 295. D(H 38,C 36,O 34,C 30) 60.6091 0.023276 296. D(H 37,C 36,O 34,C 30) -179.7975 0.023596 297. D(H 43,C 40,O 35,C 31) -179.9503 0.023578 298. D(H 42,C 40,O 35,C 31) -60.3112 0.022686 299. D(H 41,C 40,O 35,C 31) 60.4708 0.023616 300. D(C 72,O 44,P 29,O 46) 32.3665 0.031466 301. D(C 72,O 44,P 29,O 45) -72.6106 0.034842 302. D(C 72,O 44,P 29,Au 28) 161.9802 0.028002 303. D(C 50,O 45,P 29,O 46) 92.4430 0.032895 304. D(C 50,O 45,P 29,O 44) -157.8459 0.031939 305. D(C 50,O 45,P 29,Au 28) -32.1752 0.037324 306. D(C 61,O 46,P 29,O 45) -160.8118 0.034747 307. D(C 61,O 46,P 29,O 44) 92.5913 0.029598 308. D(C 61,O 46,P 29,Au 28) -36.7708 0.019043 309. D(H 54,C 48,C 47,H 53) -0.0149 0.009399 310. D(H 54,C 48,C 47,C 52) 179.0433 0.008746 311. D(C 49,C 48,C 47,H 53) -179.3478 0.009011 312. D(C 49,C 48,C 47,C 52) -0.2896 0.009714 313. D(H 55,C 49,C 48,H 54) -0.3020 0.009693 314. D(H 55,C 49,C 48,C 47) 179.0343 0.009241 315. D(C 50,C 49,C 48,H 54) -179.3965 0.008729 316. D(C 50,C 49,C 48,C 47) -0.0601 0.009521 317. D(C 51,C 50,C 49,H 55) -178.7393 0.009054 318. D(C 51,C 50,C 49,C 48) 0.3757 0.008517 319. D(O 45,C 50,C 49,H 55) -0.1566 0.010670 320. D(O 45,C 50,C 49,C 48) 178.9584 0.009766 321. D(C 51,C 50,O 45,P 29) -79.7113 0.040791 322. D(C 49,C 50,O 45,P 29) 101.6746 0.042084 323. D(H 56,C 51,C 50,C 49) 178.5238 0.007851 324. D(H 56,C 51,C 50,O 45) -0.0370 0.009906 325. D(C 52,C 51,C 50,C 49) -0.3303 0.008776 326. D(C 52,C 51,C 50,O 45) -178.8910 0.010208 327. D(H 57,C 52,C 51,H 56) 0.2737 0.009389 328. D(H 57,C 52,C 51,C 50) 179.1077 0.009486 329. D(C 47,C 52,C 51,H 56) -178.8646 0.008707 330. D(C 47,C 52,C 51,C 50) -0.0306 0.009827 331. D(H 57,C 52,C 47,H 53) 0.2634 0.009588 332. D(H 57,C 52,C 47,C 48) -178.7947 0.009037 333. D(C 51,C 52,C 47,H 53) 179.3941 0.008972 334. D(C 51,C 52,C 47,C 48) 0.3359 0.009761 335. D(H 65,C 59,C 58,H 64) -0.0430 0.009568 336. D(H 65,C 59,C 58,C 63) 179.4668 0.008890 337. D(C 60,C 59,C 58,H 64) -179.8201 0.008938 338. D(C 60,C 59,C 58,C 63) -0.3104 0.009612 339. D(H 66,C 60,C 59,H 65) -0.3391 0.009315 340. D(H 66,C 60,C 59,C 58) 179.4416 0.008580 341. D(C 61,C 60,C 59,H 65) -179.8714 0.008864 342. D(C 61,C 60,C 59,C 58) -0.0908 0.009373 343. D(C 62,C 61,C 60,H 66) -179.0084 0.008092 344. D(C 62,C 61,C 60,C 59) 0.5254 0.008279 345. D(O 46,C 61,C 60,H 66) -0.1148 0.009484 346. D(O 46,C 61,C 60,C 59) 179.4190 0.010056 347. D(C 62,C 61,O 46,P 29) -82.5850 0.009162 348. D(C 60,C 61,O 46,P 29) 98.4894 0.013355 349. D(C 63,C 62,C 61,O 46) -179.4224 0.009651 350. D(H 67,C 62,C 61,C 60) 178.5831 0.007607 351. D(H 67,C 62,C 61,O 46) -0.2991 0.009620 352. D(C 63,C 62,C 61,C 60) -0.5403 0.008330 353. D(H 68,C 63,C 62,H 67) 0.7022 0.009149 354. D(H 68,C 63,C 62,C 61) 179.8131 0.008623 355. D(C 58,C 63,C 62,H 67) -178.9891 0.008535 356. D(C 58,C 63,C 62,C 61) 0.1218 0.009416 357. D(H 68,C 63,C 58,H 64) 0.1158 0.009437 358. D(H 68,C 63,C 58,C 59) -179.3944 0.008609 359. D(C 62,C 63,C 58,H 64) 179.8049 0.008990 360. D(C 62,C 63,C 58,C 59) 0.2947 0.009601 361. D(H 76,C 70,C 69,H 75) 0.0667 0.009425 362. D(H 76,C 70,C 69,C 74) -179.6657 0.008548 363. D(C 71,C 70,C 69,H 75) -179.9380 0.009146 364. D(C 71,C 70,C 69,C 74) 0.3296 0.009700 365. D(H 77,C 71,C 70,H 76) 0.1249 0.009163 366. D(H 77,C 71,C 70,C 69) -179.8704 0.008756 367. D(C 72,C 71,C 70,H 76) 179.9635 0.008853 368. D(C 72,C 71,C 70,C 69) -0.0319 0.009312 369. D(C 73,C 72,C 71,H 77) 179.3620 0.007334 370. D(C 73,C 72,C 71,C 70) -0.4801 0.008257 371. D(O 44,C 72,C 71,H 77) 0.4546 0.010128 372. D(O 44,C 72,C 71,C 70) -179.3875 0.011326 373. D(C 73,C 72,O 44,P 29) 38.3801 0.004219 374. D(C 71,C 72,O 44,P 29) -142.7149 0.007133 375. D(H 78,C 73,C 72,C 71) -179.0101 0.007594 376. D(H 78,C 73,C 72,O 44) -0.1727 0.010451 377. D(C 74,C 73,C 72,C 71) 0.6733 0.008293 378. D(C 74,C 73,C 72,O 44) 179.5108 0.012027 379. D(H 79,C 74,C 73,H 78) -0.4176 0.009069 380. D(H 79,C 74,C 73,C 72) 179.8986 0.008497 381. D(C 69,C 74,C 73,H 78) 179.3228 0.008611 382. D(C 69,C 74,C 73,C 72) -0.3609 0.009293 383. D(H 79,C 74,C 69,H 75) -0.1240 0.009363 384. D(H 79,C 74,C 69,C 70) 179.6086 0.008414 385. D(C 73,C 74,C 69,H 75) -179.8622 0.009194 386. D(C 73,C 74,C 69,C 70) -0.1295 0.009647 ----------------------------------------------------------------- Number of atoms .... 80 Number of degrees of freedom .... 386 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.338954 -0.611129 -3.620320 C -0.316666 -0.644034 -2.232570 C 2.140906 -0.463226 -3.514040 C 1.810780 -2.028340 -1.055622 C -0.259973 -1.896061 -1.586604 C -0.625529 -2.088871 -0.140987 H -1.695285 -2.301729 -0.068595 H -0.439840 -1.178702 0.431513 H 2.181920 0.043864 -4.468440 C -0.505610 0.693716 -4.342438 H -1.572643 0.835063 -4.544099 H -0.003498 0.688611 -5.310011 H -0.166145 1.542391 -3.751289 C -0.564442 -1.808875 -4.505170 H -0.174340 -2.742615 -4.111062 H -0.132779 -1.643767 -5.491471 H -1.643663 -1.927136 -4.646041 C 1.687738 -2.885373 0.183108 C 0.203851 -3.230927 0.453326 H 2.270095 -3.799206 0.084359 H 2.078216 -2.320696 1.031151 H -0.366471 -2.798215 -2.182163 C 2.233628 -2.551990 -2.261728 C 2.394965 -1.799286 -3.442492 H 1.891089 -0.961446 -0.886080 H 2.092647 0.164588 -2.637056 H 2.578785 -2.347381 -4.358857 H 2.313947 -3.632603 -2.333494 Au -0.214722 1.058954 -1.041916 P 0.039004 2.829318 0.391562 C -0.028586 -3.360270 1.950362 C -0.174316 -4.539157 -0.237095 O -0.615349 -2.556154 2.629609 O 0.506121 -5.114476 -1.050416 O 0.558413 -4.459791 2.419678 O -1.388443 -4.933384 0.137593 C 0.442162 -4.680599 3.840156 H 0.975376 -5.604841 4.034038 H -0.605847 -4.772433 4.117425 H 0.891202 -3.852593 4.384657 C -1.876010 -6.148117 -0.469273 H -1.214570 -6.976727 -0.225420 H -1.929303 -6.030886 -1.549632 H -2.863141 -6.304860 -0.048447 O -0.451854 4.226446 -0.170045 O 1.556377 3.136900 0.819029 O -0.637347 2.654642 1.835327 C 4.246896 -0.022929 1.092666 C 4.244141 0.800221 -0.027898 C 3.341328 1.850310 -0.121818 C 2.448950 2.058077 0.916746 C 2.437560 1.256053 2.043937 C 3.348088 0.208418 2.125124 H 4.959582 -0.834272 1.166784 H 4.954041 0.631900 -0.827671 H 3.328606 2.515063 -0.976205 H 1.741012 1.463943 2.846062 H 3.359339 -0.417879 3.008497 C -4.265320 0.642006 2.115429 C -3.075789 -0.024949 2.379103 C -1.864009 0.644082 2.282717 C -1.870297 1.978417 1.919114 C -3.040911 2.666374 1.660224 C -4.246503 1.983771 1.760322 H -5.208733 0.117827 2.194419 H -3.079697 -1.068778 2.665125 H -0.931730 0.136347 2.494721 H -3.006773 3.717051 1.400364 H -5.172872 2.507774 1.564014 C -1.453330 7.745672 1.797122 C -2.170849 7.313660 0.689856 C -1.823756 6.133545 0.049746 C -0.754543 5.400700 0.533446 C -0.017461 5.814760 1.628213 C -0.381279 6.996959 2.259901 H -1.726460 8.666220 2.295670 H -3.004930 7.895973 0.320518 H -2.365657 5.776451 -0.816071 H 0.824427 5.235698 1.980924 H 0.185032 7.332938 3.118879 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.640530 -1.154866 -6.841414 1 C 6.0000 0 12.011 -0.598411 -1.217049 -4.218945 2 C 6.0000 0 12.011 4.045726 -0.875370 -6.640573 3 C 6.0000 0 12.011 3.421878 -3.833006 -1.994836 4 C 6.0000 0 12.011 -0.491277 -3.583036 -2.998247 5 C 6.0000 0 12.011 -1.182079 -3.947394 -0.266426 6 H 1.0000 0 1.008 -3.203625 -4.349638 -0.129626 7 H 1.0000 0 1.008 -0.831177 -2.227424 0.815441 8 H 1.0000 0 1.008 4.123231 0.082892 -8.444128 9 C 6.0000 0 12.011 -0.955465 1.310934 -8.206018 10 H 1.0000 0 1.008 -2.971864 1.578040 -8.587102 11 H 1.0000 0 1.008 -0.006610 1.301286 -10.034466 12 H 1.0000 0 1.008 -0.313968 2.914697 -7.088909 13 C 6.0000 0 12.011 -1.066640 -3.418279 -8.513537 14 H 1.0000 0 1.008 -0.329455 -5.182792 -7.768781 15 H 1.0000 0 1.008 -0.250915 -3.106269 -10.377376 16 H 1.0000 0 1.008 -3.106073 -3.641760 -8.779744 17 C 6.0000 0 12.011 3.189362 -5.452565 0.346024 18 C 6.0000 0 12.011 0.385223 -6.105566 0.856662 19 H 1.0000 0 1.008 4.289858 -7.179459 0.159416 20 H 1.0000 0 1.008 3.927259 -4.385479 1.948593 21 H 1.0000 0 1.008 -0.692529 -5.287860 -4.123691 22 C 6.0000 0 12.011 4.220945 -4.822562 -4.274046 23 C 6.0000 0 12.011 4.525828 -3.400158 -6.505368 24 H 1.0000 0 1.008 3.573640 -1.816870 -1.674449 25 H 1.0000 0 1.008 3.954529 0.311026 -4.983314 26 H 1.0000 0 1.008 4.873198 -4.435907 -8.237047 27 H 1.0000 0 1.008 4.372727 -6.864624 -4.409664 28 Au 79.0000 0 196.966 -0.405766 2.001133 -1.968935 29 P 15.0000 0 30.974 0.073707 5.346636 0.739945 30 C 6.0000 0 12.011 -0.054019 -6.349989 3.685650 31 C 6.0000 0 12.011 -0.329409 -8.577763 -0.448044 32 O 8.0000 0 15.999 -1.162842 -4.830432 4.969241 33 O 8.0000 0 15.999 0.956430 -9.664960 -1.984999 34 O 8.0000 0 15.999 1.055248 -8.427784 4.572528 35 O 8.0000 0 15.999 -2.623777 -9.322744 0.260012 36 C 6.0000 0 12.011 0.835564 -8.845051 7.256843 37 H 1.0000 0 1.008 1.843193 -10.591614 7.623227 38 H 1.0000 0 1.008 -1.144885 -9.018591 7.780806 39 H 1.0000 0 1.008 1.684128 -7.280345 8.285800 40 C 6.0000 0 12.011 -3.545145 -11.618257 -0.886798 41 H 1.0000 0 1.008 -2.295206 -13.184103 -0.425982 42 H 1.0000 0 1.008 -3.645853 -11.396722 -2.928380 43 H 1.0000 0 1.008 -5.410552 -11.914459 -0.091551 44 O 8.0000 0 15.999 -0.853880 7.986825 -0.321338 45 O 8.0000 0 15.999 2.941127 5.927881 1.547740 46 O 8.0000 0 15.999 -1.204412 5.016546 3.468265 47 C 6.0000 0 12.011 8.025471 -0.043330 2.064839 48 C 6.0000 0 12.011 8.020263 1.512199 -0.052720 49 C 6.0000 0 12.011 6.314195 3.496579 -0.230203 50 C 6.0000 0 12.011 4.627844 3.889203 1.732399 51 C 6.0000 0 12.011 4.606320 2.373596 3.862482 52 C 6.0000 0 12.011 6.326969 0.393853 4.015902 53 H 1.0000 0 1.008 9.372252 -1.576546 2.204903 54 H 1.0000 0 1.008 9.361782 1.194119 -1.564072 55 H 1.0000 0 1.008 6.290154 4.752780 -1.844760 56 H 1.0000 0 1.008 3.290036 2.766451 5.378279 57 H 1.0000 0 1.008 6.348230 -0.789677 5.685235 58 C 6.0000 0 12.011 -8.060287 1.213215 3.997581 59 C 6.0000 0 12.011 -5.812399 -0.047147 4.495853 60 C 6.0000 0 12.011 -3.522466 1.217139 4.313711 61 C 6.0000 0 12.011 -3.534350 3.738667 3.626599 62 C 6.0000 0 12.011 -5.746490 5.038717 3.137368 63 C 6.0000 0 12.011 -8.024728 3.748783 3.326526 64 H 1.0000 0 1.008 -9.843079 0.222661 4.146852 65 H 1.0000 0 1.008 -5.819783 -2.019698 5.036356 66 H 1.0000 0 1.008 -1.760715 0.257659 4.714340 67 H 1.0000 0 1.008 -5.681978 7.024207 2.646305 68 H 1.0000 0 1.008 -9.775312 4.739006 2.955558 69 C 6.0000 0 12.011 -2.746396 14.637198 3.396068 70 C 6.0000 0 12.011 -4.102309 13.820814 1.303639 71 C 6.0000 0 12.011 -3.446399 11.590720 0.094006 72 C 6.0000 0 12.011 -1.425880 10.205843 1.008067 73 C 6.0000 0 12.011 -0.032996 10.988303 3.076877 74 C 6.0000 0 12.011 -0.720513 13.222337 4.270593 75 H 1.0000 0 1.008 -3.262536 16.376782 4.338188 76 H 1.0000 0 1.008 -5.678494 14.921227 0.605691 77 H 1.0000 0 1.008 -4.470443 10.915911 -1.542151 78 H 1.0000 0 1.008 1.557941 9.894036 3.743405 79 H 1.0000 0 1.008 0.349660 13.857245 5.893827 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.388319462945 0.00000000 0.00000000 C 1 2 0 2.486539139330 86.71365395 0.00000000 C 2 1 3 2.797772323766 116.38726394 323.77197349 C 2 1 3 1.409984601183 118.66195530 268.65046452 C 5 2 1 1.503535003353 122.99625796 198.22527955 H 6 5 2 1.093127209804 109.06117727 88.99181504 H 6 5 2 1.091166208358 110.86182771 331.29449325 H 3 1 2 1.081527835669 91.60395454 206.35940355 C 1 2 3 1.500615828364 120.22582227 266.62733662 H 10 1 2 1.095082055697 108.00290540 266.70772600 H 10 1 2 1.090110586540 111.83254098 149.69998585 H 10 1 2 1.088550669804 112.45539386 25.34877169 C 1 2 3 1.506121012350 124.80715620 103.33053496 H 14 1 2 1.085988553431 114.63133236 327.11967030 H 14 1 2 1.089212368473 110.61657619 204.12231641 H 14 1 2 1.094782265006 108.00427137 87.46450103 C 4 2 1 1.511322921353 124.29628255 218.27237220 C 6 5 2 1.531460218274 109.69907945 210.81002706 H 18 4 2 1.088109136066 110.99544557 139.03944417 H 18 4 2 1.091105459736 108.32655616 257.79088366 H 5 2 1 1.086238554237 118.83964790 352.07799084 C 4 2 1 1.381195627081 93.04030500 350.60335158 C 3 1 2 1.361881389287 97.46616569 85.86877243 H 4 2 1 1.083261571851 68.58634685 110.82987472 H 3 1 2 1.079619950429 91.41700563 322.90264537 H 24 3 1 1.083477082435 118.91370633 92.65059700 H 23 4 2 1.085967696387 117.23295192 235.99925355 Au 2 1 3 2.080437509242 123.60470413 83.76596951 P 29 2 1 2.292034337412 174.63570831 222.29539381 C 19 6 5 1.520484885926 111.26812548 173.94340379 C 19 6 5 1.526812685937 109.22930140 295.00076753 O 31 19 6 1.205101519703 124.93321348 349.12239440 O 32 19 6 1.206432050439 125.01293169 105.79365998 O 31 19 6 1.331830526799 110.47518249 171.85322288 O 32 19 6 1.330379823429 110.64566173 288.48134797 C 35 31 19 1.442230421738 115.97246430 178.40513398 H 37 35 31 1.084495147804 105.48149235 180.20251171 H 37 35 31 1.087949211454 109.97320459 60.60907382 H 37 35 31 1.087986128979 110.06787552 299.85076322 C 36 32 19 1.442769753773 116.06778907 178.72607920 H 41 36 32 1.087916078466 109.96962932 60.47075587 H 41 36 32 1.088006394717 110.09047021 299.68882840 H 41 36 32 1.084477234267 105.43061501 180.04965058 O 30 29 2 1.583764916927 115.16918823 162.17429852 O 30 29 2 1.606161566916 114.76798417 43.33395443 O 30 29 2 1.603876917360 115.60602402 287.19560949 C 21 18 4 3.160172482237 129.56975877 333.09325038 C 48 21 18 1.390412606152 114.41921486 33.68263526 C 49 48 21 1.388011894553 120.24568207 82.26737490 C 50 49 48 1.384963247243 118.80630572 359.93987424 C 51 50 49 1.383449726302 121.95947687 0.37574079 C 48 21 18 1.388289651940 72.02189136 149.10627296 H 48 21 18 1.082447359263 84.73103113 273.02953986 H 49 48 21 1.082556304103 120.13577531 261.60024320 H 50 49 48 1.082605393186 121.70758842 179.03430644 H 52 51 50 1.082497731846 119.84807483 178.52375331 H 53 48 21 1.082922755898 120.23509113 72.86764426 C 47 30 29 4.158286381801 118.76811458 323.60457506 C 59 47 30 1.389005589305 59.86876103 97.85587988 C 60 59 47 1.387553570527 120.21174582 359.83015914 C 61 60 59 1.383003185489 118.65214095 359.90923306 C 62 61 60 1.382261416116 122.22746119 0.52536943 C 59 47 30 1.388087844656 60.20400651 277.71572853 H 59 47 30 1.082141691450 179.67413873 166.17883157 H 60 59 47 1.082313774346 120.67502824 179.60733511 H 61 60 59 1.082535803312 120.82064655 179.44157232 H 63 62 61 1.082872361674 120.07632690 178.58308320 H 64 59 47 1.082254544652 120.18670484 180.46551285 C 45 30 29 4.154232460669 130.85237068 160.57426316 C 70 45 30 1.388346115994 58.89032798 218.55317091 C 71 70 45 1.386681354588 120.23924641 0.22755860 C 72 71 70 1.383562161170 118.87031961 359.96810383 C 73 72 71 1.383203126581 122.00224253 359.51987408 C 70 45 30 1.387093320541 60.94842190 38.65444193 H 70 45 30 1.081923952655 178.99893733 210.32995673 H 71 70 45 1.082215600870 120.20332001 180.23222481 H 72 71 70 1.082040315559 121.65955615 180.12958523 H 74 73 72 1.080967972768 120.85824919 180.98993358 H 75 70 45 1.082327887424 120.10734764 179.70859726 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.623543571358 0.00000000 0.00000000 C 1 2 0 4.698877994610 86.71365395 0.00000000 C 2 1 3 5.287023476982 116.38726394 323.77197349 C 2 1 3 2.664484749282 118.66195530 268.65046452 C 5 2 1 2.841269389102 122.99625796 198.22527955 H 6 5 2 2.065711056068 109.06117727 88.99181504 H 6 5 2 2.062005300385 110.86182771 331.29449325 H 3 1 2 2.043791415627 91.60395454 206.35940355 C 1 2 3 2.835752947834 120.22582227 266.62733662 H 10 1 2 2.069405179440 108.00290540 266.70772600 H 10 1 2 2.060010464249 111.83254098 149.69998585 H 10 1 2 2.057062648826 112.45539386 25.34877169 C 1 2 3 2.846156237886 124.80715620 103.33053496 H 14 1 2 2.052220950558 114.63133236 327.11967030 H 14 1 2 2.058313078094 110.61657619 204.12231641 H 14 1 2 2.068838657135 108.00427137 87.46450103 C 4 2 1 2.855986421274 124.29628255 218.27237220 C 6 5 2 2.894040397533 109.69907945 210.81002706 H 18 4 2 2.056228270982 110.99544557 139.03944417 H 18 4 2 2.061890502128 108.32655616 257.79088366 H 5 2 1 2.052693383615 118.83964790 352.07799084 C 4 2 1 2.610081472552 93.04030500 350.60335158 C 3 1 2 2.573582852637 97.46616569 85.86877243 H 4 2 1 2.047067702200 68.58634685 110.82987472 H 3 1 2 2.040186035029 91.41700563 322.90264537 H 24 3 1 2.047474958181 118.91370633 92.65059700 H 23 4 2 2.052181536456 117.23295192 235.99925355 Au 2 1 3 3.931457131206 123.60470413 83.76596951 P 29 2 1 4.331317187253 174.63570831 222.29539381 C 19 6 5 2.873300025167 111.26812548 173.94340379 C 19 6 5 2.885257834218 109.22930140 295.00076753 O 31 19 6 2.277311835811 124.93321348 349.12239440 O 32 19 6 2.279826174514 125.01293169 105.79365998 O 31 19 6 2.516794952446 110.47518249 171.85322288 O 32 19 6 2.514053520375 110.64566173 288.48134797 C 35 31 19 2.725420519094 115.97246430 178.40513398 H 37 35 31 2.049398822916 105.48149235 180.20251171 H 37 35 31 2.055926057263 109.97320459 60.60907382 H 37 35 31 2.055995821276 110.06787552 299.85076322 C 36 32 19 2.726439708936 116.06778907 178.72607920 H 41 36 32 2.055863444990 109.96962932 60.47075587 H 41 36 32 2.056034117970 110.09047021 299.68882840 H 41 36 32 2.049364971237 105.43061501 180.04965058 O 30 29 2 2.992881953504 115.16918823 162.17429852 O 30 29 2 3.035205488300 114.76798417 43.33395443 O 30 29 2 3.030888126328 115.60602402 287.19560949 C 21 18 4 5.971860527381 129.56975877 333.09325038 C 48 21 18 2.627499038778 114.41921486 33.68263526 C 49 48 21 2.622962351330 120.24568207 82.26737490 C 50 49 48 2.617201242836 118.80630572 359.93987424 C 51 50 49 2.614341102758 121.95947687 0.37574079 C 48 21 18 2.623487236724 72.02189136 149.10627296 H 48 21 18 2.045529063393 84.73103113 273.02953986 H 49 48 21 2.045734939304 120.13577531 261.60024320 H 50 49 48 2.045827704227 121.70758842 179.03430644 H 52 51 50 2.045624253780 119.84807483 178.52375331 H 53 48 21 2.046427432838 120.23509113 72.86764426 C 47 30 29 7.858022448018 118.76811458 323.60457506 C 59 47 30 2.624840162273 59.86876103 97.85587988 C 60 59 47 2.622096244440 120.21174582 359.83015914 C 61 60 59 2.613497262915 118.65214095 359.90923306 C 62 61 60 2.612095521945 122.22746119 0.52536943 C 59 47 30 2.623105876224 60.20400651 277.71572853 H 59 47 30 2.044951434939 179.67413873 166.17883157 H 60 59 47 2.045276624484 120.67502824 179.60733511 H 61 60 59 2.045696198424 120.82064655 179.44157232 H 63 62 61 2.046332201556 120.07632690 178.58308320 H 64 59 47 2.045164696583 120.18670484 180.46551285 C 45 30 29 7.850361647310 130.85237068 160.57426316 C 70 45 30 2.623593938322 58.89032798 218.55317091 C 71 70 45 2.620447995185 120.23924641 0.22755860 C 72 71 70 2.614553573868 118.87031961 359.96810383 C 73 72 71 2.613875096822 122.00224253 359.51987408 C 70 45 30 2.621226498013 60.94842190 38.65444193 H 70 45 30 2.044539968247 178.99893733 210.32995673 H 71 70 45 2.045091103502 120.20332001 180.23222481 H 72 71 70 2.044759862268 121.65955615 180.12958523 H 74 73 72 2.042733428072 120.85824919 180.98993358 H 75 70 45 2.045303294337 120.10734764 179.70859726 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 ... Model files detected. Switching to offline mode. ***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] 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 : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: 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) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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: 7.0.0 For citations please refer to: https://libxc.gitlab.io 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:47:36 2026 * Host name: compute-0-37 * Process ID: 3039778 * Working dir.: /scr/dsmall/605637 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: optts_EXT.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation ================================================================================ INPUT FILE ================================================================================ NAME = optts_EXT_xtb_1.inp | 1> ! XTB2 engrad | 2> | 3> %Maxcore 3000 | 4> %pal nprocs 4 end | 5> | 6> * xyzfile 1 1 optts_EXT.xyz | 7> | 8> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 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 ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 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 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 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, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/09/21 at 12:47:36.736 ID Z sym. atoms 1 6 C 1-6, 10, 14, 18, 19, 23, 24, 31, 32, 37, 41, 48-53, 59-64, 70-75 2 1 H 7-9, 11-13, 15-17, 20-22, 25-28, 38-40, 42-44, 54-58, 65-69, 76-80 3 79 Au 29 4 15 P 30 5 8 O 33-36, 45-47 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/mgcf/software-ws/orca/orca_6_1_1_linux_x86-64_shared_openmpi418/otool_xtb optts_EXT_xtb_1_XTB.xyz --grad -c 1 -u 0 -P 4 --namespace optts_EXT_xtb_1 --input optts_EXT_xtb_1_XTB.input.tmp --acc 0.200000 hostname : compute-0-37 calculation namespace : optts_EXT_xtb_1 coordinate file : optts_EXT_xtb_1_XTB.xyz omp threads : 4 ------------------------------------------------- | 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 221 : : # atomic orbitals 219 : : # shells 125 : : # electrons 230 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.2000000 : : -> integral cutoff 0.3198970E+02 : : -> integral neglect 0.2000000E-08 : : -> SCF convergence 0.2000000E-06 Eh : : -> wf. convergence 0.2000000E-04 e : : Broyden damping 0.4000000 : : net charge 1 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -127.6991696 -0.127699E+03 0.506E+00 2.28 0.0 T 2 -127.8762024 -0.177033E+00 0.291E+00 1.23 1.0 T 3 -127.8534430 0.227594E-01 0.134E+00 1.80 1.0 T 4 -127.9062080 -0.527650E-01 0.433E-01 1.52 1.0 T 5 -127.9102905 -0.408247E-02 0.206E-01 1.65 1.0 T 6 -127.9115699 -0.127941E-02 0.113E-01 1.62 1.0 T 7 -127.9120166 -0.446630E-03 0.658E-02 1.61 1.0 T 8 -127.9121085 -0.919522E-04 0.290E-02 1.62 1.0 T 9 -127.9121377 -0.291961E-04 0.956E-03 1.61 1.2 T 10 -127.9121414 -0.370739E-05 0.495E-03 1.62 2.3 T 11 -127.9121417 -0.267952E-06 0.219E-03 1.62 5.1 T 12 -127.9121418 -0.947478E-07 0.844E-04 1.62 13.2 T 13 -127.9121418 -0.123331E-07 0.414E-04 1.62 27.0 T 14 -127.9121418 -0.688303E-08 0.144E-04 1.62 77.8 T 15 -127.9121418 -0.708866E-09 0.575E-05 1.62 194.6 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8460873 -23.0232 ... ... ... ... 109 2.0000 -0.5040626 -13.7162 110 2.0000 -0.5029348 -13.6856 111 2.0000 -0.5000595 -13.6073 112 2.0000 -0.4956389 -13.4870 113 2.0000 -0.4888773 -13.3030 114 2.0000 -0.4814024 -13.0996 115 2.0000 -0.4743570 -12.9079 (HOMO) 116 -0.4149345 -11.2909 (LUMO) 117 -0.3801301 -10.3439 118 -0.3377005 -9.1893 119 -0.3335010 -9.0750 120 -0.3329640 -9.0604 ... ... ... 219 0.9809679 26.6935 ------------------------------------------------------------- HL-Gap 0.0594225 Eh 1.6170 eV Fermi-level -0.4446457 Eh -12.0994 eV SCC (total) 0 d, 0 h, 0 min, 0.273 sec SCC setup ... 0 min, 0.001 sec ( 0.387%) Dispersion ... 0 min, 0.003 sec ( 1.015%) classical contributions ... 0 min, 0.000 sec ( 0.084%) integral evaluation ... 0 min, 0.021 sec ( 7.789%) iterations ... 0 min, 0.182 sec ( 66.497%) molecular gradient ... 0 min, 0.065 sec ( 23.726%) printout ... 0 min, 0.001 sec ( 0.487%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.183406051907 Eh :: :: gradient norm 0.047426340451 Eh/a0 :: :: HOMO-LUMO gap 1.616968601365 eV :: ::.................................................:: :: SCC energy -127.907571272660 Eh :: :: -> isotropic ES 0.192289025729 Eh :: :: -> anisotropic ES -0.013846356694 Eh :: :: -> anisotropic XC 0.055959940237 Eh :: :: -> dispersion -0.108900880367 Eh :: :: repulsion energy 1.724165220753 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -126.183406051907 Eh | | GRADIENT NORM 0.047426340451 Eh/α | | HOMO-LUMO GAP 1.616968601365 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/09/21 at 12:47:37.055 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.319 sec * cpu-time: 0 d, 0 h, 0 min, 1.242 sec * ratio c/w: 3.900 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.274 sec * cpu-time: 0 d, 0 h, 0 min, 1.086 sec * ratio c/w: 3.968 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -126.183406051910 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : -0.13400 -0.88900 -1.56900 ----------------------------------------- Magnitude (a.u.) : 1.80832 Magnitude (Debye) : 4.59640 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.006513982 0.000345904 0.009222182 2 C : -0.002378107 -0.001563323 -0.008356365 3 C : 0.005844478 0.001734198 0.003582468 4 C : 0.013285548 0.004714778 0.004639860 5 C : -0.011355765 0.000029857 -0.008003007 6 C : 0.000838040 -0.002928314 0.006507683 7 H : -0.000140672 0.002194506 -0.000165751 8 H : 0.000294439 -0.000745641 -0.000117294 9 H : -0.001558980 0.000995751 -0.003780037 10 C : 0.002274951 0.003763494 -0.000542549 11 H : -0.001817133 0.000165007 -0.000643441 12 H : 0.000983520 0.000134713 -0.001959475 13 H : 0.000086546 0.001807860 0.000283192 14 C : 0.000214350 -0.004643216 0.001405458 15 H : -0.000320060 -0.001592484 -0.000214663 16 H : 0.000517966 -0.000024980 -0.001112920 17 H : -0.001845560 -0.000226526 -0.000895112 18 C : -0.000607908 -0.007063523 0.002727542 19 C : -0.002489272 -0.001680452 0.004890833 20 H : 0.001143495 0.001899934 0.001669427 21 H : -0.000121409 -0.000525219 -0.000662106 22 H : -0.000825269 0.000491948 -0.003320477 23 C : -0.001293646 0.002366828 -0.002783653 24 C : 0.005343004 -0.003146314 -0.001205313 25 H : -0.000698836 0.002318095 -0.001299863 26 H : 0.000041844 0.001567128 0.003328667 27 H : -0.000745002 -0.000756802 -0.001784633 28 H : -0.000638566 -0.001998124 0.000092832 29 Au : 0.000107485 -0.001749892 -0.001893528 30 P : -0.002069527 -0.001121449 0.003325369 31 C : 0.000531508 0.000454376 -0.010262136 32 C : 0.000729681 0.007792660 0.006485875 33 O : -0.003123080 0.003776145 0.006002256 34 O : 0.003268414 -0.005458020 -0.006411863 35 O : 0.004027984 -0.003651261 -0.006030309 36 O : -0.001608114 0.005448684 0.004415052 37 C : -0.001496722 0.000520924 0.008970580 38 H : -0.000413498 0.000821357 -0.000493561 39 H : 0.001118280 -0.000233437 -0.000168635 40 H : -0.000223018 -0.001144027 -0.000365434 41 C : -0.001750439 -0.007657706 -0.005327122 42 H : -0.000945554 0.000603112 -0.000057906 43 H : -0.000363614 -0.000239107 0.001189079 44 H : 0.000942099 0.000511717 -0.000206161 45 O : -0.001347532 0.000598924 0.000480813 46 O : -0.000122397 0.006129328 0.000451990 47 O : 0.003327968 0.003152618 -0.000856430 48 C : 0.001380022 -0.001910593 0.000821713 49 C : -0.000335397 0.000553835 -0.000952384 50 C : -0.002114788 0.003730031 0.000340428 51 C : 0.006220767 -0.009344557 -0.000904997 52 C : -0.002958024 0.004391070 -0.000130690 53 C : 0.000743879 -0.001010605 -0.000135107 54 H : 0.001777796 -0.001787485 0.000487836 55 H : 0.001584647 -0.000072986 -0.001716494 56 H : 0.000014801 0.001747452 -0.001708842 57 H : -0.001296301 0.000691443 0.002118227 58 H : -0.000038870 -0.001162664 0.002012235 59 C : -0.002198879 -0.000429396 -0.000038498 60 C : 0.000903451 -0.000008097 -0.000281275 61 C : 0.003594653 0.002593814 0.000828628 62 C : -0.009232409 -0.005684118 -0.001254728 63 C : 0.004469482 0.002128292 0.000189985 64 C : -0.000218371 -0.000351486 -0.000543766 65 H : -0.002000227 -0.001112039 0.000292774 66 H : -0.000382361 -0.002387857 0.000587910 67 H : 0.002307490 -0.000925405 0.000292185 68 H : -0.000052585 0.002232961 -0.000173804 69 H : -0.001847080 0.001105458 -0.000426628 70 C : -0.000526496 0.001664845 0.000948670 71 C : 0.000028076 -0.000853034 0.000021846 72 C : 0.002453996 -0.003932732 -0.001613392 73 C : -0.002841392 0.004462225 0.000333688 74 C : 0.002605923 -0.003284921 -0.001399077 75 C : -0.000478211 -0.000325770 -0.000176712 76 H : -0.000428613 0.002037724 0.001054049 77 H : -0.001616676 0.001106613 -0.000746794 78 H : -0.000779233 -0.000771288 -0.001810262 79 H : 0.001925605 0.000198798 0.001301799 80 H : 0.001227389 0.000520436 0.001630062 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000001342 -0.0000001659 0.0000001838 Norm of the Cartesian gradient ... 0.0474263405 RMS gradient ... 0.0030613571 MAX gradient ... 0.0132855478 -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file optts_EXT_xtb_1.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019 15(3), 1652-1671 doi.org/10.1021/acs.jctc.8b01176 2. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. Extended tight-binding quantum chemistry methods WIRES Comput. Molec. Sci. 2020 11(2), e1493 doi.org/10.1002/wcms.1493 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 0.338 sec (= 0.006 min) XTB module ... 0.338 sec (= 0.006 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 701 msec ***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] 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 : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: 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) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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: 7.0.0 For citations please refer to: https://libxc.gitlab.io 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:47:37 2026 * Host name: compute-0-37 * Process ID: 3039857 * Working dir.: /scr/dsmall/605637 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: optts_EXT.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation ================================================================================ INPUT FILE ================================================================================ NAME = optts_EXT_xtb_2.inp | 1> ! XTB2 alpb(ch2cl2) engrad | 2> | 3> %Maxcore 3000 | 4> %pal nprocs 4 end | 5> | 6> * xyzfile 1 1 optts_EXT.xyz | 7> | 8> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 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 ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 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 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 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, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/09/21 at 12:47:37.475 ID Z sym. atoms 1 6 C 1-6, 10, 14, 18, 19, 23, 24, 31, 32, 37, 41, 48-53, 59-64, 70-75 2 1 H 7-9, 11-13, 15-17, 20-22, 25-28, 38-40, 42-44, 54-58, 65-69, 76-80 3 79 Au 29 4 15 P 30 5 8 O 33-36, 45-47 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/mgcf/software-ws/orca/orca_6_1_1_linux_x86-64_shared_openmpi418/otool_xtb optts_EXT_xtb_2_XTB.xyz --grad -c 1 -u 0 -P 4 --namespace optts_EXT_xtb_2 --input optts_EXT_xtb_2_XTB.input.tmp --alpb CH2CL2 --acc 0.200000 hostname : compute-0-37 calculation namespace : optts_EXT_xtb_2 coordinate file : optts_EXT_xtb_2_XTB.xyz omp threads : 4 ------------------------------------------------- | 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 * Solvation model: ALPB Solvent CH2CL2 Parameter file internal GFN2-xTB/ALPB Dielectric constant 8.9300E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.1487E-03 Eh 2.6033E+00 kcal/mol Temperature 2.9815E+02 K Density 1.3300E+00 kg/L Solvent mass 8.4930E+01 g/mol Interaction kernel P16 Born radius scaling (c1) 1.5691E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 221 : : # atomic orbitals 219 : : # shells 125 : : # electrons 230 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.2000000 : : -> integral cutoff 0.3198970E+02 : : -> integral neglect 0.2000000E-08 : : -> SCF convergence 0.2000000E-06 Eh : : -> wf. convergence 0.2000000E-04 e : : Broyden damping 0.4000000 : : net charge 1 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -127.7943199 -0.127794E+03 0.512E+00 2.38 0.0 T 2 -127.9720612 -0.177741E+00 0.291E+00 1.37 1.0 T 3 -127.9501447 0.219165E-01 0.132E+00 2.00 1.0 T 4 -127.9997573 -0.496126E-01 0.428E-01 1.65 1.0 T 5 -128.0039841 -0.422684E-02 0.197E-01 1.77 1.0 T 6 -128.0052182 -0.123409E-02 0.107E-01 1.76 1.0 T 7 -128.0055776 -0.359383E-03 0.628E-02 1.73 1.0 T 8 -128.0056433 -0.657030E-04 0.264E-02 1.75 1.0 T 9 -128.0056610 -0.177431E-04 0.846E-03 1.74 1.3 T 10 -128.0056627 -0.169322E-05 0.463E-03 1.74 2.4 T 11 -128.0056631 -0.385415E-06 0.193E-03 1.74 5.8 T 12 -128.0056631 -0.486652E-07 0.806E-04 1.74 13.9 T 13 -128.0056632 -0.159482E-07 0.351E-04 1.74 31.8 T 14 -128.0056632 -0.356448E-08 0.126E-04 1.74 88.6 T 15 -128.0056632 -0.529724E-09 0.448E-05 1.74 249.4 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7784055 -21.1815 ... ... ... ... 109 2.0000 -0.4328150 -11.7775 110 2.0000 -0.4308407 -11.7238 111 2.0000 -0.4288551 -11.6697 112 2.0000 -0.4246463 -11.5552 113 2.0000 -0.4229223 -11.5083 114 2.0000 -0.4191494 -11.4056 115 2.0000 -0.3946767 -10.7397 (HOMO) 116 -0.3306321 -8.9970 (LUMO) 117 -0.2965436 -8.0694 118 -0.2703459 -7.3565 119 -0.2649744 -7.2103 120 -0.2605262 -7.0893 ... ... ... 219 1.0511970 28.6045 ------------------------------------------------------------- HL-Gap 0.0640447 Eh 1.7427 eV Fermi-level -0.3626544 Eh -9.8683 eV SCC (total) 0 d, 0 h, 0 min, 0.279 sec SCC setup ... 0 min, 0.003 sec ( 1.217%) Dispersion ... 0 min, 0.003 sec ( 1.124%) classical contributions ... 0 min, 0.000 sec ( 0.085%) integral evaluation ... 0 min, 0.021 sec ( 7.457%) iterations ... 0 min, 0.183 sec ( 65.591%) molecular gradient ... 0 min, 0.067 sec ( 24.087%) printout ... 0 min, 0.001 sec ( 0.424%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.276927416739 Eh :: :: total w/o Gsasa/hb -126.228189729630 Eh :: :: gradient norm 0.045227069861 Eh/a0 :: :: HOMO-LUMO gap 1.742743683253 eV :: ::.................................................:: :: SCC energy -128.001092637492 Eh :: :: -> isotropic ES 0.202087860027 Eh :: :: -> anisotropic ES -0.016415850870 Eh :: :: -> anisotropic XC 0.056882765162 Eh :: :: -> dispersion -0.108769348795 Eh :: :: -> Gsolv -0.094923128066 Eh :: :: -> Gelec -0.046185440957 Eh :: :: -> Gsasa -0.052886384470 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004148697361 Eh :: :: repulsion energy 1.724165220753 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -126.276927416739 Eh | | GRADIENT NORM 0.045227069861 Eh/α | | HOMO-LUMO GAP 1.742743683253 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/09/21 at 12:47:37.805 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.329 sec * cpu-time: 0 d, 0 h, 0 min, 1.290 sec * ratio c/w: 3.916 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.280 sec * cpu-time: 0 d, 0 h, 0 min, 1.110 sec * ratio c/w: 3.969 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -126.276927416740 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : 0.02600 -0.93300 -2.00400 ----------------------------------------- Magnitude (a.u.) : 2.21070 Magnitude (Debye) : 5.61915 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005945262 0.000127860 0.010866587 2 C : -0.002580047 -0.001352531 -0.009573377 3 C : 0.005711273 0.000787200 0.003053931 4 C : 0.013899971 0.003984204 0.005620756 5 C : -0.011894649 -0.000690765 -0.007027418 6 C : 0.001728654 -0.003273846 0.006722852 7 H : 0.000063553 0.001984673 -0.000164196 8 H : 0.000072009 -0.000412307 -0.000055424 9 H : -0.001515665 0.001170984 -0.003633689 10 C : 0.001823337 0.003797355 -0.000894277 11 H : -0.001710194 0.000229863 -0.000690194 12 H : 0.001108094 0.000190850 -0.001943814 13 H : 0.000183127 0.001776081 0.000349173 14 C : -0.000051947 -0.004724052 0.001093144 15 H : -0.000162853 -0.001570081 -0.000172297 16 H : 0.000607814 -0.000027804 -0.001070822 17 H : -0.001670606 -0.000247120 -0.000975024 18 C : -0.001326413 -0.007091955 0.002343385 19 C : -0.002282940 -0.001231524 0.004163484 20 H : 0.000799920 0.001932268 0.001408562 21 H : 0.000091088 -0.000008392 -0.000621296 22 H : -0.000612784 0.000286284 -0.003353002 23 C : -0.001916736 0.002381878 -0.002504105 24 C : 0.005285905 -0.003033758 -0.001112241 25 H : -0.000561644 0.002795240 -0.001279844 26 H : 0.000088963 0.001894423 0.003721562 27 H : -0.000884971 -0.000441781 -0.001676436 28 H : -0.000852358 -0.001954926 0.000223044 29 Au : 0.000667877 -0.000808182 -0.000764288 30 P : -0.003302475 0.003928102 0.005641776 31 C : -0.001513299 0.002315859 -0.005460591 32 C : 0.002425152 0.004004015 0.003326120 33 O : -0.001407550 0.002249470 0.002582013 34 O : 0.001561351 -0.001896686 -0.004264754 35 O : 0.004345987 -0.003598169 -0.006187400 36 O : -0.002411442 0.005655877 0.004354479 37 C : -0.001849873 0.001026395 0.007795504 38 H : -0.000513947 0.000997196 -0.000536788 39 H : 0.001319764 -0.000094933 -0.000315088 40 H : -0.000386269 -0.001216904 -0.000468856 41 C : -0.000701309 -0.006873803 -0.004765681 42 H : -0.000972859 0.000924151 -0.000167452 43 H : -0.000258327 -0.000308434 0.001323706 44 H : 0.001128860 0.000511335 -0.000297883 45 O : -0.000249531 -0.004618549 -0.000843117 46 O : 0.000702601 0.003440700 -0.000313310 47 O : 0.003938169 0.002130140 -0.002660907 48 C : 0.000869642 -0.002198162 0.000682334 49 C : -0.000866367 0.000404561 -0.001043275 50 C : -0.002557068 0.003115787 0.000166138 51 C : 0.005056769 -0.007796480 -0.000842181 52 C : -0.003062684 0.004191743 -0.000157656 53 C : 0.000204195 -0.001003701 -0.000351198 54 H : 0.001767469 -0.001489751 0.000458486 55 H : 0.001646928 0.000023679 -0.001528058 56 H : 0.000087226 0.001680615 -0.001554586 57 H : -0.001349039 0.000679374 0.001774168 58 H : 0.000094419 -0.000997611 0.001735155 59 C : -0.002093451 -0.000325940 -0.000106229 60 C : 0.000936055 -0.000177555 -0.000429201 61 C : 0.003575244 0.002494397 0.000299731 62 C : -0.009230808 -0.005628279 -0.001210453 63 C : 0.004499655 0.002044672 0.000108808 64 C : -0.000118796 -0.000379707 -0.000561491 65 H : -0.001702203 -0.000927638 0.000350468 66 H : -0.000120944 -0.002246163 0.000621743 67 H : 0.002554373 -0.000980441 0.000365396 68 H : 0.000183248 0.002262967 -0.000188228 69 H : -0.001573620 0.000920944 -0.000295095 70 C : -0.000477105 0.001615199 0.000964739 71 C : 0.000087898 -0.000634626 0.000216456 72 C : 0.002536146 -0.004368408 -0.001364216 73 C : -0.003437038 0.006196715 0.001983354 74 C : 0.002511631 -0.003539806 -0.001453855 75 C : -0.000527688 -0.000194094 -0.000213145 76 H : -0.000347697 0.001656250 0.000810584 77 H : -0.001315763 0.000870329 -0.000688789 78 H : -0.000651538 -0.000745341 -0.001708683 79 H : 0.001788157 0.000076727 0.001095312 80 H : 0.001015235 0.000353843 0.001266962 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0004185419 0.0000092543 0.0002750198 Norm of the Cartesian gradient ... 0.0452270699 RMS gradient ... 0.0029193948 MAX gradient ... 0.0138999710 -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file optts_EXT_xtb_2.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019 15(3), 1652-1671 doi.org/10.1021/acs.jctc.8b01176 2. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. Extended tight-binding quantum chemistry methods WIRES Comput. Molec. Sci. 2020 11(2), e1493 doi.org/10.1002/wcms.1493 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 0.356 sec (= 0.006 min) XTB module ... 0.356 sec (= 0.006 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 723 msec External program completed successfully in 17.614 sec ------------------------------------------------- -------------------- FINAL SINGLE POINT ENERGY (From external program) -2321.428695005830 ------------------------------------------------- -------------------- ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002629398 0.000143577 0.000136065 2 C : -0.000035919 -0.000027733 -0.000002582 3 C : -0.002625984 -0.000149711 -0.000102599 4 C : 0.002590771 -0.000147948 0.000668181 5 C : -0.002610694 0.000185286 -0.000684250 6 C : -0.000013600 -0.000013782 0.000024221 7 H : 0.000004816 -0.000000636 -0.000002533 8 H : -0.000000020 0.000010011 0.000000035 9 H : 0.000005239 -0.000005351 0.000006218 10 C : 0.000011446 0.000028709 -0.000039849 11 H : -0.000001451 0.000008956 0.000006122 12 H : -0.000007023 -0.000007270 0.000005842 13 H : -0.000010895 0.000001420 0.000004216 14 C : 0.000000814 0.000012747 -0.000009558 15 H : 0.000007493 -0.000001420 0.000004737 16 H : -0.000005670 -0.000003068 -0.000000997 17 H : 0.000001000 -0.000004554 0.000001453 18 C : 0.000023721 -0.000000210 -0.000001412 19 C : -0.000021413 0.000011439 0.000022747 20 H : -0.000002730 0.000000022 -0.000007672 21 H : 0.000010582 -0.000001254 0.000013716 22 H : 0.000003931 -0.000010886 -0.000000117 23 C : 0.000005266 -0.000008136 -0.000005429 24 C : -0.000003675 -0.000020593 -0.000005677 25 H : -0.000013962 0.000001860 -0.000016909 26 H : 0.000000706 0.000004306 0.000004897 27 H : 0.000000619 0.000001500 -0.000002588 28 H : 0.000007416 0.000001013 -0.000006788 29 Au : 0.000054690 0.000042806 -0.000044389 30 P : 0.000036469 0.000020682 -0.000003642 31 C : 0.000016352 0.000017891 -0.000010794 32 C : 0.000032971 -0.000001847 -0.000019426 33 O : -0.000001867 -0.000011826 -0.000001057 34 O : -0.000016017 -0.000013388 0.000012616 35 O : -0.000003498 -0.000009905 0.000006911 36 O : -0.000011945 -0.000005816 0.000000520 37 C : -0.000003961 -0.000001866 -0.000003046 38 H : 0.000000566 -0.000001031 0.000001981 39 H : 0.000000745 0.000000604 0.000000407 40 H : 0.000003326 -0.000002034 0.000001070 41 C : -0.000004021 0.000006690 -0.000003221 42 H : 0.000002325 -0.000000920 0.000000111 43 H : 0.000001013 -0.000003896 0.000000344 44 H : 0.000000792 -0.000004267 -0.000001500 45 O : -0.000014277 -0.000002752 -0.000001417 46 O : -0.000044504 0.000000822 0.000006004 47 O : -0.000021883 -0.000045482 0.000024243 48 C : 0.000016441 0.000009007 -0.000006789 49 C : 0.000001158 -0.000010770 0.000012000 50 C : -0.000012614 0.000005114 -0.000005184 51 C : 0.000009940 -0.000000544 -0.000006906 52 C : 0.000009213 -0.000003155 0.000009808 53 C : -0.000011107 0.000002883 0.000012767 54 H : -0.000000328 -0.000000301 -0.000000001 55 H : 0.000002350 0.000000590 -0.000001939 56 H : 0.000003191 0.000001431 0.000000720 57 H : -0.000001837 0.000000351 -0.000003930 58 H : -0.000001100 -0.000002357 -0.000004055 59 C : -0.000000911 0.000003002 -0.000001323 60 C : -0.000007191 0.000002978 0.000002963 61 C : -0.000010699 -0.000013534 0.000003446 62 C : 0.000014098 0.000017350 0.000005475 63 C : 0.000008361 -0.000000502 -0.000003417 64 C : -0.000004742 -0.000006743 0.000000464 65 H : -0.000002121 0.000000409 -0.000001122 66 H : 0.000007126 -0.000001403 0.000000159 67 H : 0.000007983 0.000010731 -0.000000872 68 H : -0.000005642 0.000001804 0.000000879 69 H : -0.000000628 0.000000056 0.000001271 70 C : -0.000000758 -0.000003919 -0.000002481 71 C : -0.000000850 0.000001409 0.000003364 72 C : 0.000000642 -0.000001588 -0.000002760 73 C : 0.000006578 0.000000679 -0.000000469 74 C : -0.000001658 0.000000608 0.000006684 75 C : 0.000001093 -0.000003157 0.000003252 76 H : 0.000000100 -0.000007614 0.000000970 77 H : -0.000000881 0.000000148 0.000000835 78 H : -0.000000759 -0.000000286 -0.000000261 79 H : -0.000001140 0.000003046 0.000000748 80 H : -0.000000749 0.000001521 0.000000494 Difference to translation invariance: : 0.0000000163 0.0000000024 -0.0000000070 Difference to rotation invariance: : 0.0004186737 0.0000093979 0.0002748052 Norm of the Cartesian gradient ... 0.0053301764 RMS gradient ... 0.0003440614 MAX gradient ... 0.0026293979 ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.428695006 Eh Current gradient norm .... 0.005330176 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.300 Evaluating the initial hessian .... (read) (Reading Exact Hessian)... InHessName: /home/dsmall/fairchem/tutorials/intro_to_uma/Benitez_et_al/POPh3/interpolate_4_5/32structures/expand/OptTS/freq_init.hess The file is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045030536 -0.002822323 0.000143255 0.000604961 0.001077179 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04503054 and components: 1. 0.02355813 2. -0.14315510 3. -0.04470384 4. 0.00809808 5. 0.00212441 6. 0.00807109 7. -0.03688226 8. 0.00278530 9. 0.13031904 10. -0.00056851 11. -0.00341320 12. -0.02792000 13. 0.00316310 14. -0.00366844 15. 0.00197166 16. -0.04870779 17. 0.04855175 18. 0.03288149 19. 0.00125390 20. 0.00094694 21. 0.00207345 22. -0.15717272 23. 0.16835008 24. -0.09814027 25. 0.00630763 26. 0.00670515 27. 0.00630561 28. 0.00162762 29. 0.00842546 30. 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-0.00012332 338. -0.00006880 339. 0.00197561 340. 0.00115924 341. 0.00151594 342. 0.00069957 343. -0.00118928 344. -0.00076570 345. -0.00246606 346. -0.00204248 347. -0.00092636 348. 0.00032535 349. 0.00143024 350. 0.00074769 351. 0.00201071 352. 0.00016723 353. -0.00033725 354. 0.00024111 355. -0.00008675 356. 0.00049161 357. -0.00023021 358. -0.00028518 359. -0.00048261 360. -0.00053758 361. 0.00105939 362. -0.00015079 363. 0.00272296 364. 0.00151278 365. -0.00085246 366. -0.00250527 367. 0.00160972 368. -0.00004309 369. 0.00098629 370. -0.00142292 371. -0.00402318 372. -0.00643239 373. -0.00165387 374. 0.00335510 375. -0.00102293 376. 0.00429172 377. 0.00137450 378. 0.00668915 379. 0.00092581 380. -0.00146835 381. 0.00253114 382. 0.00013698 383. -0.00115557 384. 0.00005693 385. -0.00277594 386. -0.00156344 Lambda that maximizes along the TS mode: 0.00001738 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00053277 step = -0.05228956 In cycle 2: lambdaN = 0.00090305 step = -0.00143582 In cycle 3: lambdaN = 0.00139261 step = -0.00048956 In cycle 4: lambdaN = 0.00142388 step = -0.00003127 In cycle 5: lambdaN = 0.00142397 step = -0.00000008 In cycle 6: lambdaN = 0.00142397 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0525 fct2 99990.0528 fct3 0.0000 lambda1 -0.0528 lambda2 -99990.0528 Using lambda anyway Hessian diagonal increased by 0.0030 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04200821 and components: 1. 0.02355813 2. -0.14315510 3. -0.04470384 4. 0.00809808 5. 0.00212441 6. 0.00807109 7. -0.03688226 8. 0.00278530 9. 0.13031904 10. -0.00056851 11. -0.00341320 12. -0.02792000 13. 0.00316310 14. -0.00366844 15. 0.00197166 16. -0.04870779 17. 0.04855175 18. 0.03288149 19. 0.00125390 20. 0.00094694 21. 0.00207345 22. -0.15717272 23. 0.16835008 24. -0.09814027 25. 0.00630763 26. 0.00670515 27. 0.00630561 28. 0.00162762 29. 0.00842546 30. -0.00651740 31. 0.00186123 32. 0.00051817 33. 0.00088534 34. -0.00172553 35. -0.00020914 36. 0.00340713 37. -0.00010938 38. -0.00001093 39. -0.00004703 40. -0.00001389 41. -0.00022450 42. -0.00009893 43. 0.00013938 44. 0.00013923 45. 0.00384150 46. 0.00130936 47. 0.00574107 48. 0.00046530 49. -0.00055413 50. -0.00155973 51. -0.00504706 52. 0.00048986 53. -0.00031037 54. 0.00004462 55. 0.00006818 56. 0.00009524 57. 0.00003869 58. -0.03520982 59. -0.00007268 60. 0.00026738 61. -0.00722039 62. -0.00004606 63. 0.00017306 64. 0.00220330 65. -0.00273537 66. 0.00017674 67. 0.00009049 68. -0.00046844 69. -0.00000868 70. 0.00067051 71. 0.01681967 72. 0.00131485 73. 0.00009270 74. 0.00003433 75. -0.00038336 76. -0.00053440 77. 0.00036739 78. -0.00297652 79. 0.00049705 80. -0.00082260 81. -0.00056485 82. 0.02017676 83. -0.00197828 84. 0.00003430 85. 0.00001542 86. -0.00045801 87. 0.00008519 88. 0.00388939 89. 0.00424873 90. 0.01595933 91. 0.02720634 92. 0.05370324 93. -0.08390855 94. 0.02102707 95. 0.00667057 96. 0.01512109 97. 0.09015557 98. 0.00769532 99. 0.01031431 100. 0.07420609 101. 0.02612476 102. 0.03837047 103. -0.07817824 104. -0.04250009 105. -0.00222650 106. 0.10774667 107. -0.00630373 108. 0.01826110 109. 0.01864026 110. 0.00756556 111. -0.01096335 112. 0.00152955 113. 0.00696013 114. -0.02201615 115. 0.01282689 116. 0.00407542 117. -0.01030651 118. 0.00613089 119. 0.00524734 120. -0.01899771 121. -0.01672440 122. -0.01481142 123. 0.00048820 124. -0.00460987 125. 0.06884511 126. -0.03444378 127. 0.01076741 128. -0.01584344 129. 0.12017822 130. -0.06052549 131. -0.04059998 132. -0.01217219 133. -0.03843983 134. 0.01574372 135. 0.02786283 136. -0.05234824 137. -0.02129983 138. 0.08358708 139. -0.00000335 140. -0.01279134 141. 0.00159935 142. -0.02372894 143. -0.00808966 144. 0.03512416 145. 0.00628346 146. -0.00000908 147. 0.00078503 148. -0.00095407 149. -0.00307483 150. -0.00233837 151. 0.00531627 152. -0.00062225 153. -0.00107773 154. 0.00019761 155. -0.00003949 156. -0.00003427 157. -0.00004823 158. 0.00001752 159. -0.00009407 160. 0.00017417 161. 0.00017811 162. 0.00024327 163. -0.00072911 164. 0.00014573 165. 0.00003237 166. -0.00957320 167. 0.01824172 168. 0.00591792 169. 0.00070049 170. -0.00078081 171. 0.00004621 172. 0.00023946 173. -0.00025444 174. -0.00000531 175. -0.00281092 176. 0.00265038 177. 0.00005873 178. 0.00026692 179. 0.00218456 180. -0.00261805 181. -0.00015271 182. 0.00007157 183. 0.00006673 184. -0.00042891 185. 0.00086334 186. -0.00046503 187. 0.00032233 188. 0.00042248 189. -0.00074441 190. 0.00130539 191. -0.00267918 192. 0.00137107 193. 0.00386223 194. -0.00332842 195. -0.00053066 196. -0.00148001 197. -0.00054094 198. 0.00199995 199. -0.00011334 200. -0.00126857 201. 0.00138983 202. -0.00001288 203. 0.00001303 204. -0.00000132 205. -0.00120443 206. 0.00000307 207. 0.00120627 208. -0.00084122 209. 0.00066997 210. 0.00017137 211. 0.00023009 212. -0.00072701 213. 0.00050286 214. -0.00014219 215. 0.00079323 216. -0.00056498 217. -0.00003127 218. 0.00018154 219. -0.00013863 220. -0.00043880 221. 0.00037611 222. 0.00006900 223. 0.02984577 224. -0.07560626 225. -0.03399095 226. 0.07146108 227. -0.26527462 228. 0.09924193 229. -0.30263093 230. 0.06188563 231. 0.18784013 232. -0.12113183 233. 0.22761139 234. -0.16090310 235. 0.15342911 236. 0.02970460 237. -0.06603363 238. 0.02626749 239. -0.06947075 240. -0.06363267 241. 0.02239989 242. -0.05767905 243. -0.07955205 244. 0.04097745 245. 0.01910445 246. 0.11219717 247. 0.14406518 248. -0.18534283 249. -0.18488487 250. 0.14452313 251. 0.07792649 252. 0.04611144 253. 0.13200314 254. 0.02399066 255. 0.04746393 256. 0.10988236 257. 0.02442255 258. 0.00728615 259. 0.03619767 260. -0.00398011 261. 0.01315629 262. 0.05580572 263. 0.16755606 264. -0.17365916 265. 0.20469148 266. -0.13652374 267. -0.04136379 268. -0.08311458 269. 0.02346416 270. -0.01828663 271. -0.18068059 272. 0.05534963 273. -0.24389123 274. -0.00786101 275. 0.00679052 276. 0.05305835 277. 0.02833452 278. 0.02014417 279. 0.04187918 280. 0.04260204 281. -0.04296868 282. -0.00806513 283. 0.03859006 284. -0.04698066 285. 0.05859015 286. -0.06859924 287. 0.06093316 288. 0.00512202 289. -0.07094224 290. -0.00559144 291. -0.00162530 292. 0.00159938 293. -0.00045221 294. 0.00006251 295. -0.00008298 296. 0.00011104 297. -0.00044111 298. -0.00001709 299. -0.00080902 300. -0.00615790 301. 0.01023781 302. -0.03193910 303. 0.00198362 304. -0.00241306 305. 0.02089513 306. -0.00293962 307. 0.01000795 308. 0.01855812 309. -0.00055345 310. -0.00294165 311. 0.00147241 312. -0.00091578 313. -0.00805701 314. -0.01007561 315. -0.00050940 316. -0.00252801 317. 0.01239932 318. 0.00507315 319. 0.00461445 320. -0.00271173 321. 0.03899814 322. 0.04663613 323. -0.00483682 324. 0.00313545 325. -0.00402829 326. 0.00394397 327. -0.00107124 328. -0.00189117 329. 0.00125950 330. 0.00043957 331. 0.00193657 332. 0.00433885 333. -0.00042609 334. 0.00197620 335. -0.00094359 336. -0.00088906 337. -0.00012332 338. -0.00006880 339. 0.00197561 340. 0.00115924 341. 0.00151594 342. 0.00069957 343. -0.00118928 344. -0.00076570 345. -0.00246606 346. -0.00204248 347. -0.00092636 348. 0.00032535 349. 0.00143024 350. 0.00074769 351. 0.00201071 352. 0.00016723 353. -0.00033725 354. 0.00024111 355. -0.00008675 356. 0.00049161 357. -0.00023021 358. -0.00028518 359. -0.00048261 360. -0.00053758 361. 0.00105939 362. -0.00015079 363. 0.00272296 364. 0.00151278 365. -0.00085246 366. -0.00250527 367. 0.00160972 368. -0.00004309 369. 0.00098629 370. -0.00142292 371. -0.00402318 372. -0.00643239 373. -0.00165387 374. 0.00335510 375. -0.00102293 376. 0.00429172 377. 0.00137450 378. 0.00668915 379. 0.00092581 380. -0.00146835 381. 0.00253114 382. 0.00013698 383. -0.00115557 384. 0.00005693 385. -0.00277594 386. -0.00156344 Lambda that maximizes along the TS mode: 0.00001863 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020053 step = 0.00020053 In cycle 2: lambdaN = -0.00059537 step = 0.00039484 In cycle 3: lambdaN = -0.00131223 step = 0.00071686 In cycle 4: lambdaN = -0.00227041 step = 0.00095818 In cycle 5: lambdaN = -0.00283694 step = 0.00056653 In cycle 6: lambdaN = -0.00291186 step = 0.00007492 In cycle 7: lambdaN = -0.00291272 step = 0.00000087 In cycle 8: lambdaN = -0.00291272 step = 0.00000000 Lambda that minimizes along all other modes: -0.00291272 Calculated stepsize too large ( 0.5679 > 0.3000). Scaled with 0.5282. The final length of the internal step .... 0.3000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0152695980 Transforming coordinates: Iter 0: RMS(Cart)= 0.0537655426 RMS(Int)= 0.0149478513 Iter 5: RMS(Cart)= 0.0000000426 RMS(Int)= 0.0000000142 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0003317060 0.0001000000 NO MAX gradient 0.0019390767 0.0003000000 NO RMS step 0.0152695980 0.0020000000 NO MAX step 0.0528233685 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0280 Max(Angles) 1.09 Max(Dihed) 3.03 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3883 0.000301 -0.0165 1.3718 2. B(C 4,C 1) 1.4100 0.000467 0.0168 1.4268 3. B(C 5,C 4) 1.5035 0.000846 0.0014 1.5049 4. B(H 6,C 5) 1.0931 -0.000005 0.0004 1.0936 5. B(H 7,C 5) 1.0912 0.000088 -0.0002 1.0910 6. B(H 8,C 2) 1.0815 -0.000491 0.0009 1.0825 7. B(C 9,C 0) 1.5006 0.000645 -0.0044 1.4962 8. B(H 10,C 9) 1.0951 0.000001 -0.0001 1.0950 9. B(H 11,H 8) 2.4290 -0.001219 0.0280 2.4569 10. B(H 11,C 9) 1.0901 -0.000140 0.0010 1.0911 11. B(H 12,C 9) 1.0886 -0.000000 -0.0001 1.0885 12. B(C 13,C 0) 1.5061 0.000000 -0.0021 1.5040 13. B(H 14,C 13) 1.0860 0.000006 0.0004 1.0864 14. B(H 15,C 13) 1.0892 -0.000002 0.0002 1.0894 15. B(H 16,C 13) 1.0948 -0.000000 0.0003 1.0951 16. B(C 17,C 3) 1.5113 -0.001069 0.0019 1.5132 17. B(C 18,C 17) 1.5474 0.000788 -0.0014 1.5460 18. B(C 18,C 5) 1.5315 0.001501 -0.0017 1.5298 19. B(H 19,C 17) 1.0881 -0.000001 -0.0001 1.0880 20. B(H 20,C 17) 1.0911 -0.000032 -0.0002 1.0909 21. B(H 21,C 4) 1.0862 0.000009 0.0001 1.0864 22. B(C 22,C 3) 1.3812 -0.000649 -0.0027 1.3785 23. B(C 23,C 22) 1.4095 -0.000711 0.0112 1.4207 24. B(C 23,C 2) 1.3619 -0.000095 -0.0136 1.3483 25. B(H 24,C 3) 1.0833 -0.000002 0.0008 1.0841 26. B(H 25,C 2) 1.0796 0.000147 0.0005 1.0801 27. B(H 26,C 23) 1.0835 0.000002 -0.0002 1.0833 28. B(H 27,C 22) 1.0860 0.000000 0.0007 1.0867 29. B(Au 28,C 1) 2.0804 -0.000118 -0.0005 2.0800 30. B(P 29,Au 28) 2.2920 -0.000130 0.0009 2.2929 31. B(C 30,C 18) 1.5205 0.000006 -0.0005 1.5200 32. B(C 31,C 18) 1.5268 0.000022 -0.0002 1.5266 33. B(O 32,C 30) 1.2051 -0.000054 0.0001 1.2052 34. B(O 33,C 31) 1.2064 -0.000012 0.0003 1.2067 35. B(O 34,C 30) 1.3318 0.000011 -0.0002 1.3316 36. B(O 35,C 31) 1.3304 0.000016 -0.0003 1.3300 37. B(C 36,O 34) 1.4422 0.000003 0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000001 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000001 -0.0000 1.0880 41. B(C 40,O 35) 1.4428 0.000003 0.0001 1.4429 42. B(H 41,C 40) 1.0879 0.000002 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 -0.000002 -0.0000 1.0880 44. B(H 43,C 40) 1.0845 0.000000 -0.0000 1.0845 45. B(O 44,P 29) 1.5838 -0.000080 0.0003 1.5841 46. B(O 45,P 29) 1.6062 -0.000100 0.0001 1.6063 47. B(O 46,P 29) 1.6039 0.000029 0.0008 1.6047 48. B(C 48,C 47) 1.3904 -0.000002 0.0000 1.3904 49. B(C 49,C 48) 1.3880 0.000021 0.0000 1.3880 50. B(C 50,C 49) 1.3850 0.000048 -0.0001 1.3849 51. B(C 50,O 45) 1.4036 0.000051 -0.0004 1.4032 52. B(C 51,C 50) 1.3834 0.000012 0.0001 1.3836 53. B(C 52,C 51) 1.3904 -0.000021 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000002 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000000 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000003 -0.0000 1.0825 57. B(H 55,C 49) 1.0826 -0.000006 0.0000 1.0826 58. B(H 55,H 25) 3.1322 0.000166 -0.0162 3.1160 59. B(H 56,C 51) 1.0825 -0.000002 -0.0000 1.0825 60. B(H 57,C 52) 1.0829 0.000006 0.0000 1.0829 61. B(H 57,H 20) 3.0285 -0.000047 -0.0044 3.0241 62. B(C 59,C 58) 1.3890 0.000006 0.0000 1.3890 63. B(C 60,C 59) 1.3876 -0.000004 -0.0000 1.3875 64. B(C 61,C 60) 1.3830 -0.000074 0.0002 1.3832 65. B(C 61,O 46) 1.4087 -0.000041 -0.0001 1.4086 66. B(C 62,C 61) 1.3823 -0.000000 0.0000 1.3823 67. B(C 63,C 62) 1.3890 0.000010 -0.0000 1.3890 68. B(C 63,C 58) 1.3881 0.000003 -0.0000 1.3881 69. B(H 64,C 58) 1.0821 0.000001 0.0000 1.0821 70. B(H 65,C 59) 1.0823 0.000001 -0.0000 1.0823 71. B(H 66,O 32) 2.7144 -0.000068 0.0060 2.7204 72. B(H 66,C 60) 1.0825 -0.000038 0.0000 1.0826 73. B(H 67,C 62) 1.0829 0.000002 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 0.0000 1.0823 75. B(C 70,C 69) 1.3883 -0.000016 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 -0.000037 -0.0000 1.3866 77. B(C 72,C 71) 1.3836 -0.000022 0.0001 1.3836 78. B(C 72,O 44) 1.4019 -0.000090 -0.0002 1.4017 79. B(C 73,C 72) 1.3832 -0.000016 0.0000 1.3832 80. B(C 74,C 73) 1.3889 -0.000056 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 -0.000032 -0.0000 1.3871 82. B(H 75,H 7) 10.1021 0.000089 0.0065 10.1087 83. B(H 75,C 69) 1.0819 -0.000091 -0.0001 1.0818 84. B(H 76,C 70) 1.0822 0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0820 0.000001 -0.0000 1.0820 86. B(H 78,C 73) 1.0810 -0.000002 -0.0000 1.0809 87. B(H 79,C 74) 1.0823 0.000000 0.0000 1.0823 88. A(C 1,C 0,C 9) 120.23 -0.000184 0.91 121.14 89. A(C 9,C 0,C 13) 113.09 -0.000014 0.13 113.22 90. A(C 1,C 0,C 13) 124.81 0.000018 0.68 125.48 91. A(C 4,C 1,Au 28) 117.56 0.000056 -0.46 117.10 92. A(C 0,C 1,Au 28) 123.60 -0.000649 0.58 124.18 93. A(C 0,C 1,C 4) 118.66 0.000610 0.03 118.69 94. A(H 8,C 2,H 25) 116.48 0.000154 0.33 116.81 95. A(C 23,C 2,H 25) 122.42 0.000223 0.17 122.59 96. A(H 8,C 2,C 23) 119.95 -0.000572 1.09 121.04 97. A(C 17,C 3,C 22) 121.71 0.000761 -0.20 121.51 98. A(C 22,C 3,H 24) 119.17 -0.000436 0.01 119.18 99. A(C 17,C 3,H 24) 115.87 0.000049 -0.05 115.82 100. A(C 1,C 4,C 5) 123.00 0.000359 -0.86 122.14 101. A(C 5,C 4,H 21) 113.38 -0.000071 -0.43 112.95 102. A(C 1,C 4,H 21) 118.84 -0.000114 -0.53 118.31 103. A(C 4,C 5,H 6) 109.06 -0.000597 -0.48 108.58 104. A(H 6,C 5,C 18) 111.04 -0.000317 0.31 111.35 105. A(H 6,C 5,H 7) 107.11 0.000161 0.08 107.19 106. A(C 4,C 5,C 18) 109.70 0.001512 -0.18 109.52 107. A(H 7,C 5,C 18) 109.04 -0.000513 0.22 109.26 108. A(C 4,C 5,H 7) 110.86 -0.000292 0.06 110.92 109. A(H 10,C 9,H 11) 106.62 -0.000678 0.10 106.72 110. A(H 11,C 9,H 12) 110.00 0.000031 -0.19 109.81 111. A(C 0,C 9,H 10) 108.00 -0.000406 0.81 108.81 112. A(C 0,C 9,H 12) 112.46 -0.000048 -0.05 112.40 113. A(H 10,C 9,H 12) 107.65 -0.000139 0.31 107.96 114. A(C 0,C 9,H 11) 111.83 0.001143 -0.89 110.95 115. A(C 0,C 13,H 14) 114.63 0.000039 0.16 114.79 116. A(H 15,C 13,H 16) 106.89 -0.000114 -0.17 106.72 117. A(H 14,C 13,H 16) 107.93 0.000102 -0.28 107.65 118. A(H 14,C 13,H 15) 108.46 -0.000002 -0.02 108.44 119. A(C 0,C 13,H 15) 110.62 -0.000042 0.00 110.62 120. A(C 0,C 13,H 16) 108.00 0.000009 0.28 108.28 121. A(H 19,C 17,H 20) 108.28 -0.000235 -0.06 108.22 122. A(C 3,C 17,H 20) 108.33 0.000375 -0.03 108.29 123. A(C 18,C 17,H 20) 108.85 0.000510 0.11 108.96 124. A(C 3,C 17,H 19) 111.00 0.000353 0.39 111.39 125. A(C 3,C 17,C 18) 110.36 -0.001381 -0.64 109.72 126. A(C 18,C 17,H 19) 109.97 0.000407 0.22 110.19 127. A(C 30,C 18,C 31) 109.54 0.000159 0.08 109.62 128. A(C 5,C 18,C 31) 109.23 -0.000186 0.02 109.25 129. A(C 5,C 18,C 17) 106.56 0.000653 -0.71 105.85 130. A(C 17,C 18,C 30) 109.73 -0.000354 0.34 110.07 131. A(C 5,C 18,C 30) 111.27 -0.000135 0.16 111.43 132. A(C 17,C 18,C 31) 110.48 -0.000132 0.10 110.58 133. A(C 23,C 22,H 27) 117.88 0.000468 -0.40 117.47 134. A(C 3,C 22,H 27) 117.23 0.000784 -0.52 116.71 135. A(C 3,C 22,C 23) 124.34 -0.001314 1.06 125.40 136. A(C 22,C 23,H 26) 117.24 0.000451 -0.06 117.18 137. A(C 2,C 23,H 26) 118.91 0.000230 0.56 119.47 138. A(C 2,C 23,C 22) 123.13 -0.000732 -0.26 122.87 139. A(C 1,Au 28,P 29) 174.64 0.000108 0.25 174.89 140. A(O 45,P 29,O 46) 100.35 0.000127 -0.08 100.27 141. A(O 44,P 29,O 46) 106.53 -0.000137 -0.04 106.50 142. A(Au 28,P 29,O 46) 115.61 0.000266 -0.14 115.46 143. A(O 44,P 29,O 45) 102.61 0.000095 -0.03 102.57 144. A(Au 28,P 29,O 45) 114.77 -0.000282 0.36 115.13 145. A(Au 28,P 29,O 44) 115.17 -0.000062 -0.07 115.10 146. A(O 32,C 30,O 34) 124.53 -0.000042 0.03 124.56 147. A(C 18,C 30,O 32) 124.93 0.000066 -0.02 124.91 148. A(C 18,C 30,O 34) 110.48 -0.000022 -0.00 110.47 149. A(O 33,C 31,O 35) 124.28 -0.000021 0.01 124.29 150. A(C 18,C 31,O 35) 110.65 -0.000006 0.06 110.70 151. A(C 18,C 31,O 33) 125.01 0.000026 -0.07 124.94 152. A(C 30,O 34,C 36) 115.97 0.000001 -0.00 115.97 153. A(C 31,O 35,C 40) 116.07 -0.000002 0.01 116.07 154. A(H 37,C 36,H 38) 110.86 -0.000001 0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000001 -0.01 109.97 156. A(O 34,C 36,H 37) 105.48 0.000003 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000001 0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000004 0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000001 -0.00 110.07 160. A(H 42,C 40,H 43) 110.87 -0.000001 0.01 110.88 161. A(H 41,C 40,H 43) 110.88 -0.000003 0.00 110.88 162. A(O 35,C 40,H 43) 105.43 0.000006 -0.00 105.43 163. A(H 41,C 40,H 42) 109.54 -0.000002 0.01 109.55 164. A(O 35,C 40,H 42) 110.09 0.000005 -0.01 110.08 165. A(O 35,C 40,H 41) 109.97 -0.000004 -0.01 109.96 166. A(P 29,O 44,C 72) 128.89 -0.000266 -0.02 128.87 167. A(P 29,O 45,C 50) 118.17 -0.000073 0.09 118.26 168. A(P 29,O 46,C 61) 118.35 0.000063 -0.06 118.29 169. A(C 52,C 47,H 53) 120.02 0.000001 0.01 120.02 170. A(C 48,C 47,H 53) 120.02 0.000001 0.00 120.02 171. A(C 48,C 47,C 52) 119.96 -0.000002 -0.01 119.95 172. A(C 49,C 48,H 54) 119.62 -0.000010 -0.01 119.61 173. A(C 47,C 48,H 54) 120.14 -0.000010 -0.00 120.13 174. A(C 47,C 48,C 49) 120.25 0.000020 0.01 120.25 175. A(C 50,C 49,H 55) 119.48 0.000065 -0.04 119.44 176. A(C 48,C 49,H 55) 121.71 -0.000044 0.04 121.74 177. A(C 48,C 49,C 50) 118.81 -0.000021 0.00 118.81 178. A(C 49,C 50,C 51) 121.96 -0.000022 -0.01 121.95 179. A(O 45,C 50,C 51) 119.81 -0.000146 0.05 119.85 180. A(O 45,C 50,C 49) 118.22 0.000168 -0.04 118.18 181. A(C 52,C 51,H 56) 121.52 -0.000014 -0.00 121.52 182. A(C 50,C 51,H 56) 119.85 -0.000020 -0.00 119.84 183. A(C 50,C 51,C 52) 118.62 0.000033 0.01 118.63 184. A(C 51,C 52,H 57) 119.35 -0.000007 -0.01 119.35 185. A(C 47,C 52,H 57) 120.24 0.000015 0.01 120.24 186. A(C 47,C 52,C 51) 120.41 -0.000009 -0.00 120.40 187. A(C 63,C 58,H 64) 119.92 0.000000 0.00 119.92 188. A(C 59,C 58,H 64) 120.01 0.000005 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 -0.000005 -0.00 120.07 190. A(C 60,C 59,H 65) 119.11 -0.000001 -0.01 119.10 191. A(C 58,C 59,H 65) 120.68 0.000014 0.01 120.69 192. A(C 58,C 59,C 60) 120.21 -0.000013 0.00 120.21 193. A(C 61,C 60,H 66) 120.53 -0.000079 0.02 120.55 194. A(C 59,C 60,H 66) 120.82 0.000058 -0.04 120.78 195. A(C 59,C 60,C 61) 118.65 0.000021 0.01 118.67 196. A(C 60,C 61,C 62) 122.23 0.000011 -0.03 122.20 197. A(O 46,C 61,C 62) 119.42 0.000051 -0.01 119.41 198. A(O 46,C 61,C 60) 118.35 -0.000061 0.04 118.38 199. A(C 63,C 62,H 67) 121.43 0.000000 -0.00 121.43 200. A(C 61,C 62,H 67) 120.08 0.000011 -0.01 120.06 201. A(C 61,C 62,C 63) 118.49 -0.000012 0.02 118.51 202. A(C 62,C 63,H 68) 119.47 0.000000 -0.00 119.47 203. A(C 58,C 63,H 68) 120.19 0.000001 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 -0.000001 -0.00 120.35 205. A(C 74,C 69,H 75) 120.04 -0.000035 -0.00 120.04 206. A(C 70,C 69,H 75) 120.12 -0.000013 -0.00 120.12 207. A(C 70,C 69,C 74) 119.84 0.000049 0.01 119.84 208. A(C 69,C 70,C 71) 120.24 -0.000022 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 0.000011 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 0.000011 0.00 120.20 211. A(C 70,C 71,C 72) 118.87 -0.000031 0.00 118.87 212. A(C 72,C 71,H 77) 119.47 0.000015 -0.00 119.47 213. A(C 70,C 71,H 77) 121.66 0.000016 0.00 121.66 214. A(C 71,C 72,C 73) 122.00 0.000046 -0.00 122.00 215. A(O 44,C 72,C 73) 122.20 -0.000050 0.01 122.21 216. A(O 44,C 72,C 71) 115.79 0.000005 -0.01 115.78 217. A(C 72,C 73,C 74) 118.37 -0.000017 0.00 118.37 218. A(C 74,C 73,H 78) 120.77 0.000006 0.00 120.77 219. A(C 72,C 73,H 78) 120.86 0.000010 -0.00 120.86 220. A(C 69,C 74,C 73) 120.67 -0.000025 -0.00 120.67 221. A(C 73,C 74,H 79) 119.22 0.000014 0.00 119.22 222. A(C 69,C 74,H 79) 120.11 0.000011 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -9.61 -0.000982 3.03 -6.58 224. D(Au 28,C 1,C 0,C 13) -172.90 -0.000192 -2.12 -175.02 225. D(C 4,C 1,C 0,C 13) 11.98 -0.000437 -3.03 8.95 226. D(C 4,C 1,C 0,C 9) 175.28 -0.001226 3.03 178.30 227. D(C 5,C 4,C 1,Au 28) 22.81 -0.000570 3.03 25.84 0.27 228. D(H 21,C 4,C 1,Au 28) 176.67 -0.000143 -0.22 176.45 229. D(C 5,C 4,C 1,C 0) -161.77 -0.000378 3.03 -158.75 0.30 230. D(H 21,C 4,C 1,C 0) -7.92 0.000050 1.67 -6.25 231. D(H 6,C 5,C 4,C 1) 88.99 0.000147 -3.03 85.97 232. D(H 7,C 5,C 4,H 21) 176.16 0.000099 1.06 177.22 233. D(H 7,C 5,C 4,C 1) -28.71 0.000488 -3.03 -31.73 234. D(H 6,C 5,C 4,H 21) -66.14 -0.000242 0.90 -65.24 235. D(C 18,C 5,C 4,C 1) -149.19 0.000327 -3.03 -152.22 236. D(H 10,C 9,C 0,C 13) 71.84 -0.000115 -1.72 70.12 237. D(H 10,C 9,C 0,C 1) -93.29 0.000578 -3.03 -96.32 238. D(H 11,C 9,C 0,C 13) -45.16 0.000311 -1.84 -47.00 239. D(H 11,C 9,C 0,C 1) 149.70 0.001004 -3.03 146.67 240. D(H 12,C 9,C 0,C 1) 25.35 0.000114 -3.03 22.32 241. D(H 16,C 13,C 0,C 1) 87.46 -0.000184 3.03 90.49 242. D(H 14,C 13,C 0,C 9) 162.78 0.000420 -3.03 159.76 243. D(H 15,C 13,C 0,C 9) 39.78 0.000426 -3.03 36.76 244. D(H 14,C 13,C 0,C 1) -32.88 -0.000346 3.03 -29.85 245. D(H 15,C 13,C 0,C 1) -155.88 -0.000340 3.03 -152.85 246. D(H 20,C 17,C 3,C 22) 137.99 0.000487 0.28 138.27 247. D(C 18,C 17,C 3,C 22) -102.94 0.000527 0.03 -102.91 248. D(C 18,C 17,C 3,H 24) 97.63 -0.000511 0.76 98.39 249. D(H 19,C 17,C 3,H 24) -140.19 -0.000704 0.87 -139.33 250. D(H 19,C 17,C 3,C 22) 19.24 0.000335 0.13 19.38 251. D(C 17,C 18,C 5,H 6) 174.99 0.000329 -1.19 173.80 252. D(C 17,C 18,C 5,H 7) -67.22 0.000022 -0.78 -68.00 253. D(C 17,C 18,C 5,C 4) 54.36 0.000283 -0.68 53.69 254. D(C 30,C 18,C 5,H 7) 52.36 -0.000080 -0.71 51.65 255. D(C 30,C 18,C 17,H 20) -29.47 -0.000127 0.51 -28.96 256. D(C 30,C 18,C 5,C 4) 173.94 0.000181 -0.61 173.33 257. D(C 30,C 18,C 17,C 3) -148.23 -0.000077 0.86 -147.36 258. D(C 30,C 18,C 17,H 19) 88.99 0.000131 0.64 89.64 259. D(C 5,C 18,C 17,H 20) 91.10 -0.000099 0.47 91.57 260. D(C 5,C 18,C 17,H 19) -150.43 0.000159 0.60 -149.83 261. D(C 5,C 18,C 17,C 3) -27.65 -0.000049 0.82 -26.83 262. D(C 30,C 18,C 5,H 6) -65.43 0.000227 -1.13 -66.56 263. D(H 27,C 22,C 3,H 24) 168.90 -0.000328 1.31 170.20 264. D(H 27,C 22,C 3,C 17) 10.12 -0.001507 2.08 12.19 265. D(C 23,C 22,C 3,H 24) -19.83 -0.000760 2.29 -17.54 266. D(C 23,C 22,C 3,C 17) -178.61 -0.001939 3.03 -175.59 267. D(H 26,C 23,C 22,H 27) 0.72 -0.000784 1.19 1.90 268. D(H 26,C 23,C 22,C 3) -170.50 -0.000373 0.21 -170.30 269. D(C 2,C 23,C 22,H 27) 170.92 -0.001109 2.87 173.79 270. D(C 2,C 23,C 22,C 3) -0.30 -0.000698 1.89 1.59 271. D(H 26,C 23,C 2,H 25) -170.87 -0.000072 -3.03 -173.90 272. D(H 26,C 23,C 2,H 8) -3.55 -0.001115 3.03 -0.53 273. D(C 22,C 23,C 2,H 25) 19.08 0.000240 -3.03 16.05 274. D(C 22,C 23,C 2,H 8) -173.61 -0.000804 3.03 -170.58 275. D(P 29,Au 28,C 1,C 4) 37.46 0.000194 -1.45 36.01 276. D(P 29,Au 28,C 1,C 0) -137.70 -0.000073 -3.03 -140.73 277. D(O 46,P 29,Au 28,C 1) -72.80 -0.000036 -1.29 -74.09 278. D(O 45,P 29,Au 28,C 1) 43.33 0.000118 -1.23 42.10 279. D(O 44,P 29,Au 28,C 1) 162.17 -0.000025 -1.04 161.13 280. D(O 34,C 30,C 18,C 17) -70.47 0.000244 -0.30 -70.77 281. D(O 34,C 30,C 18,C 5) 171.85 -0.000257 0.26 172.12 282. D(O 32,C 30,C 18,C 31) -131.75 -0.000009 0.06 -131.69 283. D(O 32,C 30,C 18,C 17) 106.80 0.000277 -0.33 106.47 284. D(O 32,C 30,C 18,C 5) -10.88 -0.000224 0.24 -10.64 285. D(O 33,C 31,C 18,C 5) 105.79 0.000274 -0.77 105.02 286. D(O 35,C 31,C 18,C 17) 171.57 -0.000309 0.15 171.72 287. D(O 35,C 31,C 18,C 5) -71.52 0.000297 -0.65 -72.17 288. D(O 33,C 31,C 18,C 30) -132.10 0.000090 -0.51 -132.62 289. D(O 33,C 31,C 18,C 17) -11.11 -0.000331 0.03 -11.09 290. D(C 36,O 34,C 30,C 18) 178.41 0.000018 0.01 178.42 291. D(C 36,O 34,C 30,O 32) 1.12 -0.000019 0.04 1.16 292. D(C 40,O 35,C 31,O 33) 1.39 0.000014 0.03 1.42 293. D(C 40,O 35,C 31,C 18) 178.73 -0.000007 -0.10 178.63 294. D(H 39,C 36,O 34,C 30) -60.15 -0.000004 0.02 -60.13 295. D(H 38,C 36,O 34,C 30) 60.61 -0.000003 0.02 60.63 296. D(H 37,C 36,O 34,C 30) -179.80 -0.000002 0.02 -179.78 297. D(H 43,C 40,O 35,C 31) -179.95 -0.000002 0.01 -179.94 298. D(H 42,C 40,O 35,C 31) -60.31 0.000002 0.01 -60.30 299. D(H 41,C 40,O 35,C 31) 60.47 -0.000000 0.01 60.48 300. D(C 72,O 44,P 29,O 46) 32.37 -0.000062 -0.07 32.29 301. D(C 72,O 44,P 29,O 45) -72.61 -0.000192 0.04 -72.57 302. D(C 72,O 44,P 29,Au 28) 161.98 0.000131 -0.35 161.63 303. D(C 50,O 45,P 29,O 46) 92.44 -0.000091 -0.14 92.30 304. D(C 50,O 45,P 29,O 44) -157.85 -0.000172 -0.21 -158.05 305. D(C 50,O 45,P 29,Au 28) -32.18 -0.000352 -0.10 -32.28 306. D(C 61,O 46,P 29,O 45) -160.81 0.000060 -0.16 -160.97 307. D(C 61,O 46,P 29,O 44) 92.59 -0.000050 -0.08 92.51 308. D(C 61,O 46,P 29,Au 28) -36.77 -0.000055 0.15 -36.62 309. D(H 54,C 48,C 47,H 53) -0.01 0.000013 -0.00 -0.02 310. D(H 54,C 48,C 47,C 52) 179.04 0.000026 -0.07 178.98 311. D(C 49,C 48,C 47,H 53) -179.35 0.000014 -0.00 -179.35 312. D(C 49,C 48,C 47,C 52) -0.29 0.000027 -0.06 -0.35 313. D(H 55,C 49,C 48,H 54) -0.30 0.000048 -0.10 -0.41 314. D(H 55,C 49,C 48,C 47) 179.03 0.000047 -0.11 178.93 315. D(C 50,C 49,C 48,H 54) -179.40 -0.000007 -0.02 -179.42 316. D(C 50,C 49,C 48,C 47) -0.06 -0.000008 -0.02 -0.08 317. D(C 51,C 50,C 49,H 55) -178.74 -0.000086 0.19 -178.55 318. D(C 51,C 50,C 49,C 48) 0.38 -0.000033 0.10 0.48 319. D(O 45,C 50,C 49,H 55) -0.16 -0.000092 0.10 -0.06 320. D(O 45,C 50,C 49,C 48) 178.96 -0.000039 0.01 178.97 321. D(C 51,C 50,O 45,P 29) -79.71 -0.000405 1.06 -78.65 322. D(C 49,C 50,O 45,P 29) 101.67 -0.000401 1.15 102.83 323. D(H 56,C 51,C 50,C 49) 178.52 0.000008 -0.14 178.38 324. D(H 56,C 51,C 50,O 45) -0.04 0.000010 -0.05 -0.09 325. D(C 52,C 51,C 50,C 49) -0.33 0.000055 -0.10 -0.43 326. D(C 52,C 51,C 50,O 45) -178.89 0.000056 -0.00 -178.89 327. D(H 57,C 52,C 51,H 56) 0.27 0.000001 -0.01 0.26 328. D(H 57,C 52,C 51,C 50) 179.11 -0.000046 -0.06 179.05 329. D(C 47,C 52,C 51,H 56) -178.86 0.000012 0.05 -178.81 330. D(C 47,C 52,C 51,C 50) -0.03 -0.000035 0.01 -0.02 331. D(H 57,C 52,C 47,H 53) 0.26 0.000020 0.08 0.34 332. D(H 57,C 52,C 47,C 48) -178.79 0.000007 0.14 -178.66 333. D(C 51,C 52,C 47,H 53) 179.39 0.000008 0.01 179.40 334. D(C 51,C 52,C 47,C 48) 0.34 -0.000005 0.07 0.41 335. D(H 65,C 59,C 58,H 64) -0.04 -0.000001 0.01 -0.04 336. D(H 65,C 59,C 58,C 63) 179.47 -0.000004 0.01 179.48 337. D(C 60,C 59,C 58,H 64) -179.82 -0.000001 -0.00 -179.82 338. D(C 60,C 59,C 58,C 63) -0.31 -0.000003 -0.00 -0.31 339. D(H 66,C 60,C 59,H 65) -0.34 -0.000007 -0.01 -0.35 340. D(H 66,C 60,C 59,C 58) 179.44 -0.000007 -0.00 179.44 341. D(C 61,C 60,C 59,H 65) -179.87 0.000001 -0.02 -179.89 342. D(C 61,C 60,C 59,C 58) -0.09 0.000001 -0.01 -0.10 343. D(C 62,C 61,C 60,H 66) -179.01 0.000011 0.01 -179.00 344. D(C 62,C 61,C 60,C 59) 0.53 0.000003 0.01 0.54 345. D(O 46,C 61,C 60,H 66) -0.11 0.000004 0.03 -0.08 346. D(O 46,C 61,C 60,C 59) 179.42 -0.000003 0.04 179.46 347. D(C 62,C 61,O 46,P 29) -82.59 0.000036 -0.08 -82.66 348. D(C 60,C 61,O 46,P 29) 98.49 0.000043 -0.10 98.39 349. D(C 63,C 62,C 61,O 46) -179.42 0.000003 -0.03 -179.45 350. D(H 67,C 62,C 61,C 60) 178.58 -0.000004 0.01 178.59 351. D(H 67,C 62,C 61,O 46) -0.30 0.000004 -0.01 -0.31 352. D(C 63,C 62,C 61,C 60) -0.54 -0.000005 -0.01 -0.55 353. D(H 68,C 63,C 62,H 67) 0.70 0.000000 -0.01 0.70 354. D(H 68,C 63,C 62,C 61) 179.81 0.000001 0.01 179.82 355. D(C 58,C 63,C 62,H 67) -178.99 0.000002 -0.02 -179.01 356. D(C 58,C 63,C 62,C 61) 0.12 0.000002 -0.00 0.12 357. D(H 68,C 63,C 58,H 64) 0.12 0.000000 -0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.39 0.000003 -0.01 -179.40 359. D(C 62,C 63,C 58,H 64) 179.80 -0.000001 0.01 179.82 360. D(C 62,C 63,C 58,C 59) 0.29 0.000001 0.01 0.30 361. D(H 76,C 70,C 69,H 75) 0.07 0.000007 0.02 0.09 362. D(H 76,C 70,C 69,C 74) -179.67 -0.000001 0.01 -179.66 363. D(C 71,C 70,C 69,H 75) -179.94 0.000019 0.03 -179.91 364. D(C 71,C 70,C 69,C 74) 0.33 0.000011 0.02 0.35 365. D(H 77,C 71,C 70,H 76) 0.12 -0.000006 -0.01 0.12 366. D(H 77,C 71,C 70,C 69) -179.87 -0.000018 -0.02 -179.89 367. D(C 72,C 71,C 70,H 76) 179.96 0.000011 0.01 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 -0.000001 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.36 0.000008 -0.00 179.36 370. D(C 73,C 72,C 71,C 70) -0.48 -0.000010 -0.02 -0.50 371. D(O 44,C 72,C 71,H 77) 0.45 -0.000033 -0.04 0.41 372. D(O 44,C 72,C 71,C 70) -179.39 -0.000050 -0.06 -179.45 373. D(C 73,C 72,O 44,P 29) 38.38 -0.000019 -0.07 38.31 374. D(C 71,C 72,O 44,P 29) -142.71 0.000023 -0.03 -142.75 375. D(H 78,C 73,C 72,C 71) -179.01 -0.000008 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.17 0.000036 0.04 -0.13 377. D(C 74,C 73,C 72,C 71) 0.67 0.000009 0.02 0.69 378. D(C 74,C 73,C 72,O 44) 179.51 0.000053 0.06 179.57 379. D(H 79,C 74,C 73,H 78) -0.42 0.000007 0.01 -0.41 380. D(H 79,C 74,C 73,C 72) 179.90 -0.000011 -0.01 179.88 381. D(C 69,C 74,C 73,H 78) 179.32 0.000019 0.02 179.35 382. D(C 69,C 74,C 73,C 72) -0.36 0.000001 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.12 -0.000007 -0.02 -0.14 384. D(H 79,C 74,C 69,C 70) 179.61 0.000001 -0.00 179.60 385. D(C 73,C 74,C 69,H 75) -179.86 -0.000020 -0.03 -179.89 386. D(C 73,C 74,C 69,C 70) -0.13 -0.000011 -0.02 -0.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.005 %) Internal coordinates : 0.000 s ( 0.009 %) B/P matrices and projection : 0.036 s ( 3.750 %) Hessian update/contruction : 0.887 s (91.437 %) Making the step : 0.039 s ( 4.035 %) Converting the step to Cartesian: 0.004 s ( 0.394 %) Storing new data : 0.000 s ( 0.011 %) Checking convergence : 0.000 s ( 0.019 %) Final printing : 0.003 s ( 0.341 %) Total time : 0.970 s Time for energy+gradient : 17.623 s Time for complete geometry iter : 18.932 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.412774 -0.617177 -3.607396 C -0.324289 -0.642507 -2.238825 C 2.186605 -0.403624 -3.505621 C 1.783409 -2.009053 -1.067711 C -0.217355 -1.904048 -1.582528 C -0.595527 -2.094107 -0.138503 H -1.667327 -2.303811 -0.082207 H -0.414334 -1.184775 0.436045 H 2.191676 0.131540 -4.446757 C -0.583064 0.670538 -4.349559 H -1.644310 0.808702 -4.581321 H -0.054447 0.641019 -5.303672 H -0.248190 1.529874 -3.771506 C -0.609929 -1.829498 -4.475395 H -0.184116 -2.748008 -4.081390 H -0.198170 -1.658214 -5.469311 H -1.685602 -1.986993 -4.607139 C 1.704645 -2.885030 0.163914 C 0.227826 -3.238555 0.452662 H 2.293070 -3.792662 0.046671 H 2.107316 -2.324590 1.008419 H -0.329819 -2.805187 -2.178738 C 2.176200 -2.509914 -2.290001 C 2.360642 -1.740785 -3.470386 H 1.869011 -0.944291 -0.882894 H 2.140419 0.197315 -2.608757 H 2.506017 -2.284836 -4.395812 H 2.230568 -3.591393 -2.381437 Au -0.213183 1.054704 -1.042446 P 0.048085 2.823112 0.392777 C 0.004862 -3.368061 1.950521 C -0.156951 -4.545013 -0.237081 O -0.577232 -2.562184 2.632536 O 0.514585 -5.114972 -1.061875 O 0.593994 -4.467633 2.416422 O -1.365596 -4.942905 0.150041 C 0.486098 -4.688170 3.837643 H 1.020295 -5.612461 4.028483 H -0.560294 -4.779817 4.121005 H 0.938461 -3.860129 4.379299 C -1.858753 -6.155471 -0.456962 H -1.193266 -6.984195 -0.224876 H -1.924936 -6.032978 -1.536012 H -2.840573 -6.315596 -0.025162 O -0.431375 4.223304 -0.172471 O 1.563013 3.124505 0.832987 O -0.640699 2.650460 1.831830 C 4.241927 -0.041139 1.150026 C 4.265756 0.788069 0.034119 C 3.367105 1.840358 -0.074754 C 2.451358 2.043828 0.944195 C 2.414246 1.236381 2.067119 C 3.321128 0.187024 2.163614 H 4.951513 -0.854002 1.235862 H 4.993339 0.622792 -0.750241 H 3.375599 2.510694 -0.924810 H 1.701334 1.442310 2.855236 H 3.312664 -0.442288 3.044964 C -4.284619 0.660159 2.072429 C -3.102172 -0.016247 2.343706 C -1.884790 0.644455 2.261121 C -1.878285 1.981086 1.902993 C -3.042161 2.677780 1.636895 C -4.253284 2.003226 1.723439 H -5.232333 0.142263 2.140646 H -3.115766 -1.061276 2.624887 H -0.958567 0.127605 2.479536 H -2.998584 3.729240 1.381632 H -5.174186 2.534542 1.521118 C -1.435887 7.747329 1.785393 C -2.144033 7.318827 0.670713 C -1.795804 6.137255 0.033798 C -0.734872 5.399194 0.527989 C -0.006936 5.809923 1.630211 C -0.371803 6.993691 2.258586 H -1.710173 8.668890 2.281714 H -2.971711 7.904983 0.293137 H -2.330641 5.782780 -0.837465 H 0.828636 5.226947 1.991333 H 0.187318 7.326888 3.123348 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.780030 -1.166295 -6.816991 1 C 6.0000 0 12.011 -0.612818 -1.214163 -4.230766 2 C 6.0000 0 12.011 4.132085 -0.762738 -6.624664 3 C 6.0000 0 12.011 3.370155 -3.796560 -2.017680 4 C 6.0000 0 12.011 -0.410741 -3.598129 -2.990544 5 C 6.0000 0 12.011 -1.125382 -3.957289 -0.261733 6 H 1.0000 0 1.008 -3.150792 -4.353571 -0.155349 7 H 1.0000 0 1.008 -0.782977 -2.238901 0.824005 8 H 1.0000 0 1.008 4.141667 0.248574 -8.403153 9 C 6.0000 0 12.011 -1.101831 1.267134 -8.219475 10 H 1.0000 0 1.008 -3.107296 1.528224 -8.657442 11 H 1.0000 0 1.008 -0.102890 1.211351 -10.022488 12 H 1.0000 0 1.008 -0.469011 2.891043 -7.127113 13 C 6.0000 0 12.011 -1.152599 -3.457250 -8.457271 14 H 1.0000 0 1.008 -0.347928 -5.192982 -7.712710 15 H 1.0000 0 1.008 -0.374486 -3.133570 -10.335499 16 H 1.0000 0 1.008 -3.185326 -3.754873 -8.706230 17 C 6.0000 0 12.011 3.221312 -5.451916 0.309752 18 C 6.0000 0 12.011 0.430529 -6.119981 0.855408 19 H 1.0000 0 1.008 4.333275 -7.167092 0.088196 20 H 1.0000 0 1.008 3.982250 -4.392839 1.905637 21 H 1.0000 0 1.008 -0.623268 -5.301034 -4.117218 22 C 6.0000 0 12.011 4.112421 -4.743050 -4.327475 23 C 6.0000 0 12.011 4.460966 -3.289607 -6.558079 24 H 1.0000 0 1.008 3.531919 -1.784452 -1.668428 25 H 1.0000 0 1.008 4.044806 0.372871 -4.929836 26 H 1.0000 0 1.008 4.735686 -4.317715 -8.306880 27 H 1.0000 0 1.008 4.215163 -6.786748 -4.500263 28 Au 79.0000 0 196.966 -0.402858 1.993101 -1.969938 29 P 15.0000 0 30.974 0.090868 5.334908 0.742241 30 C 6.0000 0 12.011 0.009189 -6.364713 3.685950 31 C 6.0000 0 12.011 -0.296595 -8.588829 -0.448018 32 O 8.0000 0 15.999 -1.090810 -4.841826 4.974773 33 O 8.0000 0 15.999 0.972424 -9.665896 -2.006653 34 O 8.0000 0 15.999 1.122485 -8.442603 4.566377 35 O 8.0000 0 15.999 -2.580602 -9.340737 0.283536 36 C 6.0000 0 12.011 0.918592 -8.859358 7.252095 37 H 1.0000 0 1.008 1.928078 -10.606015 7.612729 38 H 1.0000 0 1.008 -1.058802 -9.032545 7.787572 39 H 1.0000 0 1.008 1.773433 -7.294587 8.275676 40 C 6.0000 0 12.011 -3.512534 -11.632154 -0.863533 41 H 1.0000 0 1.008 -2.254946 -13.198216 -0.424954 42 H 1.0000 0 1.008 -3.637602 -11.400677 -2.902642 43 H 1.0000 0 1.008 -5.367906 -11.934747 -0.047549 44 O 8.0000 0 15.999 -0.815180 7.980888 -0.325924 45 O 8.0000 0 15.999 2.953667 5.904459 1.574117 46 O 8.0000 0 15.999 -1.210746 5.008643 3.461658 47 C 6.0000 0 12.011 8.016080 -0.077741 2.173235 48 C 6.0000 0 12.011 8.061111 1.489235 0.064475 49 C 6.0000 0 12.011 6.362906 3.477773 -0.141264 50 C 6.0000 0 12.011 4.632395 3.862276 1.784270 51 C 6.0000 0 12.011 4.562263 2.336421 3.906289 52 C 6.0000 0 12.011 6.276022 0.353425 4.088637 53 H 1.0000 0 1.008 9.357004 -1.613831 2.335441 54 H 1.0000 0 1.008 9.436042 1.176906 -1.417750 55 H 1.0000 0 1.008 6.378959 4.744524 -1.747638 56 H 1.0000 0 1.008 3.215055 2.725570 5.395614 57 H 1.0000 0 1.008 6.260027 -0.835803 5.754148 58 C 6.0000 0 12.011 -8.096757 1.247521 3.916323 59 C 6.0000 0 12.011 -5.862256 -0.030702 4.428963 60 C 6.0000 0 12.011 -3.561736 1.217843 4.272900 61 C 6.0000 0 12.011 -3.549444 3.743711 3.596135 62 C 6.0000 0 12.011 -5.748851 5.060271 3.093284 63 C 6.0000 0 12.011 -8.037542 3.785549 3.256828 64 H 1.0000 0 1.008 -9.887676 0.268838 4.045235 65 H 1.0000 0 1.008 -5.887944 -2.005520 4.960318 66 H 1.0000 0 1.008 -1.811430 0.241138 4.685644 67 H 1.0000 0 1.008 -5.666503 7.047242 2.610907 68 H 1.0000 0 1.008 -9.777795 4.789591 2.874497 69 C 6.0000 0 12.011 -2.713434 14.640331 3.373904 70 C 6.0000 0 12.011 -4.051635 13.830578 1.267464 71 C 6.0000 0 12.011 -3.393578 11.597731 0.063870 72 C 6.0000 0 12.011 -1.388706 10.202998 0.997755 73 C 6.0000 0 12.011 -0.013107 10.979164 3.080652 74 C 6.0000 0 12.011 -0.702605 13.216160 4.268109 75 H 1.0000 0 1.008 -3.231759 16.381827 4.311815 76 H 1.0000 0 1.008 -5.615721 14.938254 0.553949 77 H 1.0000 0 1.008 -4.404274 10.927870 -1.582580 78 H 1.0000 0 1.008 1.565895 9.877498 3.763074 79 H 1.0000 0 1.008 0.353979 13.845812 5.902272 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.371662930654 0.00000000 0.00000000 C 1 2 0 2.610121882486 84.16653970 0.00000000 C 2 1 3 2.771524881046 118.66996035 321.67155431 C 2 1 3 1.426059661133 118.70851933 268.12307519 C 5 2 1 1.504773401065 122.31174945 202.09483767 H 6 5 2 1.093572965136 108.65881927 86.33565099 H 6 5 2 1.090788790048 111.00340682 328.70355045 H 3 1 2 1.082664434389 90.64235745 208.12684560 C 1 2 3 1.495999185927 121.21286994 269.35285524 H 10 1 2 1.095009950085 108.90073060 262.31807697 H 10 1 2 1.091164541518 110.81527819 145.20961158 H 10 1 2 1.088459617558 112.40131492 22.09626523 C 1 2 3 1.503999514819 124.70818627 101.36312210 H 14 1 2 1.086378184013 114.88633298 329.47418321 H 14 1 2 1.089381421179 110.50357436 206.44913739 H 14 1 2 1.095095471869 108.30769365 90.13817329 C 4 2 1 1.513418861765 126.13468348 220.80346418 C 6 5 2 1.528772695438 109.28593314 208.04638773 H 18 4 2 1.088019767178 111.53092807 138.26839885 H 18 4 2 1.090608342374 108.27097842 257.21333141 H 5 2 1 1.086354266994 118.25989681 352.75918202 C 4 2 1 1.378092956429 91.21354063 352.65703500 C 3 1 2 1.348899620949 92.77437933 87.24430338 H 4 2 1 1.084067401641 69.37826973 113.39216867 H 3 1 2 1.080567291948 92.02283577 324.71024166 H 24 3 1 1.083299858146 119.52779067 92.33370472 H 23 4 2 1.086698111936 116.78136587 237.18799133 Au 2 1 3 2.079468965846 124.22239608 84.05067067 P 29 2 1 2.292464716583 174.79614118 219.74040945 C 19 6 5 1.519889714655 111.46098831 173.33812171 C 19 6 5 1.526640754245 109.27997987 294.62164009 O 31 19 6 1.205577324663 124.84718305 349.40016987 O 32 19 6 1.206689124260 124.94307882 104.97101824 O 31 19 6 1.331615233672 110.50344910 172.16587183 O 32 19 6 1.330038790095 110.70441243 287.78179306 C 35 31 19 1.442271326221 115.97236850 178.41112098 H 37 35 31 1.084481378384 105.47857619 180.22218035 H 37 35 31 1.087947251643 109.96750128 60.63207610 H 37 35 31 1.087968534571 110.06652690 299.87227101 C 36 32 19 1.442904127572 116.07484081 178.63046482 H 41 36 32 1.087897483836 109.95869681 60.48442544 H 41 36 32 1.087995448274 110.08417240 299.70324563 H 41 36 32 1.084464195211 105.42712570 180.05919123 O 30 29 2 1.584274416377 115.08150983 161.14927974 O 30 29 2 1.606122367488 115.07757208 42.20025574 O 30 29 2 1.604714274618 115.43690381 285.98592379 C 21 18 4 3.129020104960 131.44747758 332.02286850 C 48 21 18 1.390468814607 114.24053148 31.87113542 C 49 48 21 1.388070200553 120.26118932 82.78734815 C 50 49 48 1.385008816077 118.79811496 359.90817928 C 51 50 49 1.383585201885 121.94444306 0.47158379 C 48 21 18 1.388268103039 72.57223409 147.50247814 H 48 21 18 1.082417864807 84.42066199 271.39049059 H 49 48 21 1.082549320638 120.12912410 262.11317613 H 50 49 48 1.082597876032 121.72973730 178.93927974 H 52 51 50 1.082486896261 119.83756934 178.37730603 H 53 48 21 1.082997484759 120.25501544 72.94930321 C 47 30 29 4.159006383407 118.64833778 323.70158425 C 59 47 30 1.388991768166 59.89907151 97.76539767 C 60 59 47 1.387576070841 120.22399842 359.84693781 C 61 60 59 1.383792801701 118.64979618 359.89968815 C 62 61 60 1.382315653492 122.18736286 0.53589017 C 59 47 30 1.388021772041 60.17336729 277.60910262 H 59 47 30 1.082142181017 179.70187655 170.40991395 H 60 59 47 1.082281014747 120.68136040 179.63567789 H 61 60 59 1.082924978060 120.73915864 179.44344253 H 63 62 61 1.082878575759 120.05803124 178.59519540 H 64 59 47 1.082262009468 120.18702387 180.44261402 C 45 30 29 4.154640185633 130.89646931 160.22833512 C 70 45 30 1.388378808546 58.88107857 218.50640325 C 71 70 45 1.386735478475 120.24114461 0.21183413 C 72 71 70 1.383667336174 118.88119749 359.96704331 C 73 72 71 1.383286594290 121.98536740 359.50452241 C 70 45 30 1.387140691546 60.95123403 38.63937649 H 70 45 30 1.082053890124 178.99634511 212.35016336 H 71 70 45 1.082217863661 120.20096734 180.20967161 H 72 71 70 1.082037102153 121.65706813 180.11554789 H 74 73 72 1.080949316950 120.85334612 180.98758698 H 75 70 45 1.082334954792 120.10426226 179.73506734 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.592067286988 0.00000000 0.00000000 C 1 2 0 4.932415534053 84.16653970 0.00000000 C 2 1 3 5.237422998527 118.66996035 321.67155431 C 2 1 3 2.694862210174 118.70851933 268.12307519 C 5 2 1 2.843609621622 122.31174945 202.09483767 H 6 5 2 2.066553411566 108.65881927 86.33565099 H 6 5 2 2.061292083141 111.00340682 328.70355045 H 3 1 2 2.045939275933 90.64235745 208.12684560 C 1 2 3 2.827028757971 121.21286994 269.35285524 H 10 1 2 2.069268919580 108.90073060 262.31807697 H 10 1 2 2.062002150515 110.81527819 145.20961158 H 10 1 2 2.056890585017 112.40131492 22.09626523 C 1 2 3 2.842147188558 124.70818627 101.36312210 H 14 1 2 2.052957245652 114.88633298 329.47418321 H 14 1 2 2.058632541411 110.50357436 206.44913739 H 14 1 2 2.069430532330 108.30769365 90.13817329 C 4 2 1 2.859947174646 126.13468348 220.80346418 C 6 5 2 2.888961715394 109.28593314 208.04638773 H 18 4 2 2.056059388260 111.53092807 138.26839885 H 18 4 2 2.060951086457 108.27097842 257.21333141 H 5 2 1 2.052912049035 118.25989681 352.75918202 C 4 2 1 2.604218274737 91.21354063 352.65703500 C 3 1 2 2.549050865743 92.77437933 87.24430338 H 4 2 1 2.048590499813 69.37826973 113.39216867 H 3 1 2 2.041976251054 92.02283577 324.71024166 H 24 3 1 2.047140052812 119.52779067 92.33370472 H 23 4 2 2.053561821808 116.78136587 237.18799133 Au 2 1 3 3.929626849437 124.22239608 84.05067067 P 29 2 1 4.332130486019 174.79614118 219.74040945 C 19 6 5 2.872175314461 111.46098831 173.33812171 C 19 6 5 2.884932930405 109.27997987 294.62164009 O 31 19 6 2.278210976879 124.84718305 349.40016987 O 32 19 6 2.280311973634 124.94307882 104.97101824 O 31 19 6 2.516388107398 110.50344910 172.16587183 O 32 19 6 2.513409060772 110.70441243 287.78179306 C 35 31 19 2.725497817364 115.97236850 178.41112098 H 37 35 31 2.049372802484 105.47857619 180.22218035 H 37 35 31 2.055922353758 109.96750128 60.63207610 H 37 35 31 2.055962572662 110.06652690 299.87227101 C 36 32 19 2.726693638616 116.07484081 178.63046482 H 41 36 32 2.055828306231 109.95869681 60.48442544 H 41 36 32 2.056013432190 110.08417240 299.70324563 H 41 36 32 2.049340330992 105.42712570 180.05919123 O 30 29 2 2.993844767931 115.08150983 161.14927974 O 30 29 2 3.035131412117 115.07757208 42.20025574 O 30 29 2 3.032470502223 115.43690381 285.98592379 C 21 18 4 5.912991065909 131.44747758 332.02286850 C 48 21 18 2.627605257366 114.24053148 31.87113542 C 49 48 21 2.623072533702 120.26118932 82.78734815 C 50 49 48 2.617287355452 118.79811496 359.90817928 C 51 50 49 2.614597114508 121.94444306 0.47158379 C 48 21 18 2.623446515201 72.57223409 147.50247814 H 48 21 18 2.045473326948 84.42066199 271.39049059 H 49 48 21 2.045721742468 120.12912410 262.11317613 H 50 49 48 2.045813498866 121.72973730 178.93927974 H 52 51 50 2.045603777491 119.83756934 178.37730603 H 53 48 21 2.046568649921 120.25501544 72.94930321 C 47 30 29 7.859383053870 118.64833778 323.70158425 C 59 47 30 2.624814044105 59.89907151 97.76539767 C 60 59 47 2.622138763871 120.22399842 359.84693781 C 61 60 59 2.614989421306 118.64979618 359.89968815 C 62 61 60 2.612198015732 122.18736286 0.53589017 C 59 47 30 2.622981017077 60.17336729 277.60910262 H 59 47 30 2.044952360087 179.70187655 170.40991395 H 60 59 47 2.045214717814 120.68136040 179.63567789 H 61 60 59 2.046431632116 120.73915864 179.44344253 H 63 62 61 2.046343944475 120.05803124 178.59519540 H 64 59 47 2.045178803043 120.18702387 180.44261402 C 45 30 29 7.851132135830 130.89646931 160.22833512 C 70 45 30 2.623655718293 58.88107857 218.50640325 C 71 70 45 2.620550274511 120.24114461 0.21183413 C 72 71 70 2.614752325822 118.88119749 359.96704331 C 73 72 71 2.614032827932 121.98536740 359.50452241 C 70 45 30 2.621316016240 60.95123403 38.63937649 H 70 45 30 2.044785514479 178.99634511 212.35016336 H 71 70 45 2.045095379557 120.20096734 180.20967161 H 72 71 70 2.044753789811 121.65706813 180.11554789 H 74 73 72 2.042698173684 120.85334612 180.98758698 H 75 70 45 2.045316649727 120.10426226 179.73506734 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.946 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.429124106 Eh Current gradient norm .... 0.018429717 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045372441 -0.000061923 0.000146544 0.000613638 0.001076644 WARNING! Eigenvalue 2 too small, replaced by -0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04537244 and components: 1. 0.02521542 2. -0.14579503 3. -0.04523495 4. 0.00808935 5. 0.00213914 6. 0.00792678 7. -0.03682275 8. 0.00284162 9. 0.11966025 10. -0.00088449 11. -0.00341991 12. -0.02781812 13. 0.00311781 14. -0.00375742 15. 0.00192709 16. -0.04901919 17. 0.04815375 18. 0.03290791 19. 0.00127445 20. 0.00102906 21. 0.00195756 22. -0.15689511 23. 0.16683836 24. -0.09701684 25. 0.00612429 26. 0.00648469 27. 0.00632651 28. 0.00150395 29. 0.00870565 30. -0.00642685 31. 0.00191343 32. 0.00065410 33. 0.00089756 34. -0.00179002 35. -0.00019736 36. 0.00353257 37. -0.00010828 38. -0.00001034 39. -0.00004596 40. -0.00001360 41. -0.00024963 42. -0.00009268 43. 0.00014628 44. 0.00014717 45. 0.00377356 46. 0.00129624 47. 0.00560462 48. 0.00046761 49. -0.00055724 50. -0.00157416 51. -0.00493958 52. 0.00044972 53. -0.00029127 54. 0.00003602 55. 0.00006569 56. 0.00009378 57. 0.00004308 58. -0.03039295 59. -0.00006439 60. 0.00025716 61. -0.00538731 62. -0.00004365 63. 0.00017812 64. 0.00215938 65. -0.00272708 66. 0.00018561 67. 0.00008425 68. -0.00045438 69. -0.00000603 70. 0.00066672 71. 0.01453520 72. 0.00129608 73. 0.00009026 74. 0.00003517 75. -0.00038424 76. -0.00052686 77. 0.00035546 78. -0.00292425 79. 0.00049032 80. -0.00081998 81. -0.00055995 82. 0.01767908 83. -0.00196486 84. 0.00003174 85. 0.00001341 86. -0.00045829 87. 0.00008509 88. 0.00348045 89. 0.00384620 90. 0.01507781 91. 0.02819001 92. 0.05343668 93. -0.08471613 94. 0.02015459 95. 0.00633454 96. 0.01576570 97. 0.09022504 98. 0.00786979 99. 0.00984754 100. 0.07558559 101. 0.02691953 102. 0.03947402 103. -0.07749076 104. -0.04363921 105. -0.00241945 106. 0.10801018 107. -0.00594235 108. 0.01827518 109. 0.01880972 110. 0.00835548 111. -0.01252745 112. 0.00170587 113. 0.00640572 114. -0.02103619 115. 0.01246149 116. 0.00507184 117. -0.01020561 118. 0.00613245 119. 0.00566436 120. -0.02004205 121. -0.01661467 122. -0.01487306 123. 0.00025526 124. -0.00499887 125. 0.06992951 126. -0.03495553 127. 0.01025214 128. -0.01594461 129. 0.12124277 130. -0.06079464 131. -0.04063737 132. -0.01225921 133. -0.03778288 134. 0.01629275 135. 0.02647909 136. -0.05163901 137. -0.02187575 138. 0.08320908 139. -0.00037454 140. -0.01288246 141. 0.00163969 142. -0.02358958 143. -0.00794068 144. 0.03473536 145. 0.00642282 146. -0.00005581 147. 0.00082098 148. -0.00094161 149. -0.00313480 150. -0.00245812 151. 0.00551232 152. -0.00063063 153. -0.00109088 154. 0.00019922 155. -0.00003373 156. -0.00003122 157. -0.00004898 158. 0.00001354 159. -0.00009960 160. 0.00016411 161. 0.00017015 162. 0.00025608 163. -0.00076212 164. 0.00017651 165. 0.00004246 166. -0.00953218 167. 0.01798546 168. 0.00611727 169. 0.00067828 170. -0.00078123 171. 0.00007035 172. 0.00027320 173. -0.00026032 174. -0.00003279 175. -0.00283907 176. 0.00268966 177. 0.00004819 178. 0.00032169 179. 0.00215342 180. -0.00263397 181. -0.00011742 182. 0.00008397 183. 0.00002482 184. -0.00038236 185. 0.00081795 186. -0.00046291 187. 0.00031404 188. 0.00041735 189. -0.00073108 190. 0.00124116 191. -0.00259512 192. 0.00135122 193. 0.00382437 194. -0.00329338 195. -0.00052812 196. -0.00144972 197. -0.00054392 198. 0.00197109 199. -0.00010937 200. -0.00124990 201. 0.00136639 202. -0.00001511 203. 0.00001769 204. -0.00000393 205. -0.00119449 206. 0.00000066 207. 0.00119858 208. -0.00083197 209. 0.00066743 210. 0.00016466 211. 0.00021826 212. -0.00071086 213. 0.00049837 214. -0.00012840 215. 0.00075917 216. -0.00054725 217. -0.00003571 218. 0.00018328 219. -0.00013624 220. -0.00043720 221. 0.00036469 222. 0.00007863 223. 0.02285481 224. -0.07098291 225. -0.02766185 226. 0.06617587 227. -0.27246543 228. 0.09925115 229. -0.31141894 230. 0.06029764 231. 0.19320812 232. -0.12295811 233. 0.23278411 234. -0.16253410 235. 0.15796526 236. 0.03250948 237. -0.05274171 238. 0.02920346 239. -0.05604773 240. -0.05201188 241. 0.01533299 242. -0.05322075 243. -0.07515427 244. 0.03479353 245. 0.01286001 246. 0.11083576 247. 0.14298306 248. -0.18570718 249. -0.18538796 250. 0.14330229 251. 0.08003537 252. 0.04750033 253. 0.13381072 254. 0.02569422 255. 0.04582093 256. 0.11200461 257. 0.02237306 258. 0.00532707 259. 0.03500627 260. -0.00548759 261. 0.01155840 262. 0.05822926 263. 0.16439529 264. -0.17595282 265. 0.19985332 266. -0.14049479 267. -0.04411096 268. -0.08415820 269. 0.01883486 270. -0.02121238 271. -0.17480501 272. 0.04892802 273. -0.23618960 274. -0.01245657 275. 0.01119647 276. 0.05920190 277. 0.03104905 278. 0.02254885 279. 0.04428774 280. 0.04324243 281. -0.04345438 282. -0.00801613 283. 0.03926535 284. -0.04743147 285. 0.06041286 286. -0.06831100 287. 0.06240110 288. 0.00650327 289. -0.07029924 290. -0.00563626 291. -0.00170794 292. 0.00161761 293. -0.00007337 294. -0.00000119 295. -0.00014746 296. 0.00005323 297. -0.00049022 298. -0.00005457 299. -0.00086133 300. -0.00573197 301. 0.01069557 302. -0.03118566 303. 0.00315750 304. -0.00118331 305. 0.02217124 306. -0.00297748 307. 0.00983106 308. 0.01805318 309. -0.00058526 310. -0.00287994 311. 0.00140240 312. -0.00089227 313. -0.00800455 314. -0.00998542 315. -0.00048696 316. -0.00246783 317. 0.01229555 318. 0.00499919 319. 0.00484851 320. -0.00244785 321. 0.03752051 322. 0.04482695 323. -0.00452303 324. 0.00310628 325. -0.00402501 326. 0.00360431 327. -0.00107383 328. -0.00157813 329. 0.00102604 330. 0.00052174 331. 0.00170058 332. 0.00400912 333. -0.00042820 334. 0.00188034 335. -0.00093977 336. -0.00089601 337. -0.00011380 338. -0.00007003 339. 0.00197302 340. 0.00115137 341. 0.00155372 342. 0.00073207 343. -0.00118995 344. -0.00080638 345. -0.00256286 346. -0.00217929 347. -0.00048338 348. 0.00086130 349. 0.00154417 350. 0.00070418 351. 0.00206438 352. 0.00018398 353. -0.00030004 354. 0.00021733 355. -0.00001017 356. 0.00050720 357. -0.00022459 358. -0.00026884 359. -0.00051667 360. -0.00056091 361. 0.00100291 362. -0.00016606 363. 0.00262581 364. 0.00145684 365. -0.00081882 366. -0.00243122 367. 0.00157176 368. -0.00004064 369. 0.00097048 370. -0.00136870 371. -0.00388841 372. -0.00622759 373. -0.00148480 374. 0.00337375 375. -0.00101165 376. 0.00414330 377. 0.00131904 378. 0.00647400 379. 0.00090760 380. -0.00141989 381. 0.00246481 382. 0.00013733 383. -0.00110831 384. 0.00006298 385. -0.00268008 386. -0.00150880 Lambda that maximizes along the TS mode: 0.00011865 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00103743 step = -0.04906257 In cycle 2: lambdaN = -0.00183838 step = 0.00080096 In cycle 3: lambdaN = -0.00256936 step = 0.00073098 In cycle 4: lambdaN = -0.00274991 step = 0.00018055 In cycle 5: lambdaN = -0.00275537 step = 0.00000546 In cycle 6: lambdaN = -0.00275537 step = 0.00000000 Lambda that minimizes along all other modes: -0.00275537 Calculated stepsize too large ( 0.4697 > 0.3000). Scaled with 0.6387. The final length of the internal step .... 0.3000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0152695980 Transforming coordinates: Iter 0: RMS(Cart)= 0.0502374037 RMS(Int)= 0.0146981200 Iter 5: RMS(Cart)= 0.0000000065 RMS(Int)= 0.0000000022 done Storing new coordinates .... done The predicted energy change is .... 3.435365530 Previously predicted energy change .... 2.684129780 Actually observed energy change .... -0.000429100 Ratio of predicted to observed change .... 0.000159866 New trust radius .... 0.200000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004291000 0.0000050000 NO RMS gradient 0.0008757271 0.0001000000 NO MAX gradient 0.0068896357 0.0003000000 NO RMS step 0.0152695980 0.0020000000 NO MAX step 0.0638732591 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0338 Max(Angles) 1.01 Max(Dihed) 3.66 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3717 -0.004820 -0.0050 1.3666 2. B(C 4,C 1) 1.4261 0.001056 0.0080 1.4341 3. B(C 5,C 4) 1.5048 0.000713 0.0014 1.5062 4. B(H 6,C 5) 1.0936 0.000138 0.0001 1.0937 5. B(H 7,C 5) 1.0908 -0.000072 0.0000 1.0908 6. B(H 8,C 2) 1.0827 -0.000682 0.0004 1.0831 7. B(C 9,C 0) 1.4960 -0.001012 -0.0008 1.4952 8. B(H 10,C 9) 1.0950 0.000275 0.0000 1.0950 9. B(H 11,H 8) 2.4574 -0.003658 0.0338 2.4912 10. B(H 11,C 9) 1.0912 -0.000288 0.0012 1.0924 11. B(H 12,C 9) 1.0885 -0.000109 -0.0001 1.0883 12. B(C 13,C 0) 1.5040 -0.001990 -0.0009 1.5031 13. B(H 14,C 13) 1.0864 0.000426 0.0002 1.0865 14. B(H 15,C 13) 1.0894 -0.000149 0.0004 1.0898 15. B(H 16,C 13) 1.0951 0.000064 0.0000 1.0951 16. B(C 17,C 3) 1.5134 -0.000977 0.0006 1.5140 17. B(C 18,C 17) 1.5458 -0.001811 0.0008 1.5466 18. B(C 18,C 5) 1.5288 -0.001085 0.0004 1.5292 19. B(H 19,C 17) 1.0880 0.000017 0.0000 1.0880 20. B(H 20,C 17) 1.0906 0.000059 0.0000 1.0906 21. B(H 21,C 4) 1.0864 0.000435 0.0005 1.0869 22. B(C 22,C 3) 1.3781 -0.004337 -0.0024 1.3757 23. B(C 23,C 22) 1.4209 0.004964 0.0071 1.4279 24. B(C 23,C 2) 1.3489 -0.006890 -0.0055 1.3434 25. B(H 24,C 3) 1.0841 0.000075 0.0006 1.0847 26. B(H 25,C 2) 1.0806 -0.000151 0.0003 1.0808 27. B(H 26,C 23) 1.0833 0.000108 0.0000 1.0833 28. B(H 27,C 22) 1.0867 0.000085 0.0003 1.0870 29. B(Au 28,C 1) 2.0795 0.000329 0.0001 2.0795 30. B(P 29,Au 28) 2.2925 0.000257 0.0002 2.2927 31. B(C 30,C 18) 1.5199 -0.000170 0.0000 1.5199 32. B(C 31,C 18) 1.5266 0.000053 -0.0003 1.5263 33. B(O 32,C 30) 1.2056 0.000714 -0.0003 1.2052 34. B(O 33,C 31) 1.2067 -0.000038 0.0002 1.2069 35. B(O 34,C 30) 1.3316 0.000087 -0.0000 1.3316 36. B(O 35,C 31) 1.3300 0.000163 -0.0004 1.3297 37. B(C 36,O 34) 1.4423 -0.000017 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000002 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000003 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000003 -0.0000 1.0880 41. B(C 40,O 35) 1.4429 0.000005 0.0001 1.4430 42. B(H 41,C 40) 1.0879 0.000002 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000010 -0.0000 1.0880 44. B(H 43,C 40) 1.0845 0.000004 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000378 0.0001 1.5844 46. B(O 45,P 29) 1.6061 0.000181 0.0004 1.6065 47. B(O 46,P 29) 1.6047 0.000185 0.0004 1.6051 48. B(C 48,C 47) 1.3905 0.000045 -0.0000 1.3904 49. B(C 49,C 48) 1.3881 0.000008 -0.0001 1.3880 50. B(C 50,C 49) 1.3850 -0.000030 -0.0001 1.3849 51. B(C 50,O 45) 1.4033 0.000036 -0.0005 1.4028 52. B(C 51,C 50) 1.3836 -0.000016 0.0001 1.3837 53. B(C 52,C 51) 1.3903 -0.000001 0.0000 1.3903 54. B(C 52,C 47) 1.3883 -0.000029 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000020 0.0000 1.0824 56. B(H 54,C 48) 1.0825 0.000005 0.0000 1.0826 57. B(H 55,C 49) 1.0826 0.000007 0.0000 1.0826 58. B(H 55,H 25) 3.1166 -0.000443 -0.0269 3.0896 59. B(H 56,C 51) 1.0825 0.000008 -0.0000 1.0825 60. B(H 57,C 52) 1.0830 0.000001 -0.0000 1.0830 61. B(H 57,H 20) 3.0238 0.000204 -0.0099 3.0140 62. B(C 59,C 58) 1.3890 -0.000005 0.0000 1.3890 63. B(C 60,C 59) 1.3876 0.000024 -0.0000 1.3875 64. B(C 61,C 60) 1.3838 0.000675 -0.0003 1.3835 65. B(C 61,O 46) 1.4088 0.000188 -0.0002 1.4086 66. B(C 62,C 61) 1.3823 0.000082 -0.0000 1.3823 67. B(C 63,C 62) 1.3890 -0.000050 0.0000 1.3890 68. B(C 63,C 58) 1.3880 0.000021 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000005 -0.0000 1.0821 70. B(H 65,C 59) 1.0823 -0.000069 -0.0000 1.0823 71. B(H 66,O 32) 2.7210 0.000071 0.0161 2.7371 72. B(H 66,C 60) 1.0829 0.000275 -0.0002 1.0827 73. B(H 67,C 62) 1.0829 -0.000000 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000009 -0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000023 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000104 -0.0001 1.3867 77. B(C 72,C 71) 1.3837 0.000082 0.0000 1.3837 78. B(C 72,O 44) 1.4020 0.000199 -0.0003 1.4016 79. B(C 73,C 72) 1.3833 0.000094 -0.0000 1.3833 80. B(C 74,C 73) 1.3890 0.000131 -0.0001 1.3889 81. B(C 74,C 69) 1.3871 0.000076 -0.0000 1.3871 82. B(H 75,H 7) 10.1084 -0.000069 0.0152 10.1236 83. B(H 75,C 69) 1.0821 0.000151 -0.0001 1.0819 84. B(H 76,C 70) 1.0822 -0.000001 0.0000 1.0822 85. B(H 77,C 71) 1.0820 -0.000006 0.0000 1.0820 86. B(H 78,C 73) 1.0809 -0.000023 0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000004 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.21 0.002804 0.08 121.29 89. A(C 9,C 0,C 13) 113.12 0.000381 0.03 113.15 90. A(C 1,C 0,C 13) 124.71 -0.003432 1.01 125.72 91. A(C 4,C 1,Au 28) 116.95 -0.000300 -0.10 116.85 92. A(C 0,C 1,Au 28) 124.22 0.002687 0.13 124.35 93. A(C 0,C 1,C 4) 118.71 -0.002284 0.09 118.80 94. A(H 8,C 2,H 25) 116.54 0.000273 0.59 117.13 95. A(C 23,C 2,H 25) 122.35 -0.000279 0.35 122.71 96. A(H 8,C 2,C 23) 120.80 -0.000100 -0.41 120.39 97. A(C 17,C 3,C 22) 121.75 0.001873 -0.13 121.62 98. A(C 22,C 3,H 24) 119.06 -0.000493 0.07 119.13 99. A(C 17,C 3,H 24) 115.71 -0.001166 0.27 115.98 100. A(C 1,C 4,C 5) 122.31 -0.000160 -0.54 121.77 101. A(C 5,C 4,H 21) 113.32 0.001106 -0.61 112.71 102. A(C 1,C 4,H 21) 118.26 -0.000617 -0.36 117.90 103. A(C 4,C 5,H 6) 108.66 -0.000589 -0.32 108.34 104. A(H 6,C 5,C 18) 111.37 -0.000765 0.24 111.61 105. A(H 6,C 5,H 7) 107.19 -0.000063 0.06 107.25 106. A(C 4,C 5,C 18) 109.29 -0.000430 0.20 109.49 107. A(H 7,C 5,C 18) 109.33 0.001198 -0.12 109.20 108. A(C 4,C 5,H 7) 111.00 0.000651 -0.07 110.93 109. A(H 10,C 9,H 11) 106.73 -0.001385 -0.43 106.30 110. A(H 11,C 9,H 12) 109.67 0.000239 -0.12 109.56 111. A(C 0,C 9,H 10) 108.90 -0.000619 0.22 109.13 112. A(C 0,C 9,H 12) 112.40 0.000018 0.07 112.47 113. A(H 10,C 9,H 12) 108.12 0.000162 0.21 108.32 114. A(C 0,C 9,H 11) 110.82 0.001468 0.00 110.82 115. A(C 0,C 13,H 14) 114.89 -0.000104 0.08 114.97 116. A(H 15,C 13,H 16) 106.51 -0.000281 -0.13 106.38 117. A(H 14,C 13,H 16) 107.88 0.000431 -0.20 107.68 118. A(H 14,C 13,H 15) 108.40 0.000276 0.01 108.41 119. A(C 0,C 13,H 15) 110.50 -0.000278 -0.12 110.39 120. A(C 0,C 13,H 16) 108.31 -0.000047 0.33 108.64 121. A(H 19,C 17,H 20) 108.21 -0.000224 -0.00 108.20 122. A(C 3,C 17,H 20) 108.27 -0.000355 0.05 108.32 123. A(C 18,C 17,H 20) 109.00 0.001321 0.07 109.08 124. A(C 3,C 17,H 19) 111.53 0.002318 -0.03 111.50 125. A(C 3,C 17,C 18) 109.52 -0.002717 -0.13 109.39 126. A(C 18,C 17,H 19) 110.25 -0.000305 0.04 110.29 127. A(C 30,C 18,C 31) 109.59 -0.000670 0.15 109.74 128. A(C 5,C 18,C 31) 109.28 -0.000203 0.01 109.29 129. A(C 5,C 18,C 17) 105.73 -0.000513 -0.15 105.58 130. A(C 17,C 18,C 30) 110.10 -0.000133 -0.03 110.07 131. A(C 5,C 18,C 30) 111.46 0.001095 -0.01 111.45 132. A(C 17,C 18,C 31) 110.62 0.000452 0.01 110.63 133. A(C 23,C 22,H 27) 117.54 0.000186 -0.26 117.28 134. A(C 3,C 22,H 27) 116.78 -0.000428 -0.25 116.53 135. A(C 3,C 22,C 23) 125.25 0.000343 0.60 125.85 136. A(C 22,C 23,H 26) 117.08 0.000254 -0.22 116.86 137. A(C 2,C 23,H 26) 119.53 0.000017 0.06 119.59 138. A(C 2,C 23,C 22) 122.79 -0.000094 0.40 123.19 139. A(C 1,Au 28,P 29) 174.80 -0.000318 0.30 175.10 140. A(O 45,P 29,O 46) 100.33 -0.000322 -0.04 100.29 141. A(O 44,P 29,O 46) 106.57 0.000339 -0.08 106.49 142. A(Au 28,P 29,O 46) 115.44 -0.000864 -0.04 115.40 143. A(O 44,P 29,O 45) 102.56 -0.000213 -0.06 102.49 144. A(Au 28,P 29,O 45) 115.08 0.000925 0.23 115.31 145. A(Au 28,P 29,O 44) 115.08 0.000136 -0.03 115.05 146. A(O 32,C 30,O 34) 124.59 0.000176 -0.00 124.58 147. A(C 18,C 30,O 32) 124.85 -0.000225 0.04 124.89 148. A(C 18,C 30,O 34) 110.50 0.000047 -0.04 110.47 149. A(O 33,C 31,O 35) 124.29 -0.000169 0.02 124.30 150. A(C 18,C 31,O 35) 110.70 0.000039 0.03 110.74 151. A(C 18,C 31,O 33) 124.94 0.000124 -0.05 124.89 152. A(C 30,O 34,C 36) 115.97 -0.000006 0.00 115.97 153. A(C 31,O 35,C 40) 116.07 0.000015 0.01 116.09 154. A(H 37,C 36,H 38) 110.86 -0.000002 -0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000001 -0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000003 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000002 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000004 0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000007 0.00 110.07 160. A(H 42,C 40,H 43) 110.88 0.000007 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000006 0.00 110.88 162. A(O 35,C 40,H 43) 105.43 0.000006 -0.01 105.42 163. A(H 41,C 40,H 42) 109.55 -0.000015 0.01 109.56 164. A(O 35,C 40,H 42) 110.08 0.000018 -0.01 110.07 165. A(O 35,C 40,H 41) 109.96 -0.000008 -0.00 109.96 166. A(P 29,O 44,C 72) 128.94 0.000345 -0.03 128.92 167. A(P 29,O 45,C 50) 118.31 0.000356 0.03 118.35 168. A(P 29,O 46,C 61) 118.26 -0.000259 -0.06 118.20 169. A(C 52,C 47,H 53) 120.02 -0.000014 0.01 120.03 170. A(C 48,C 47,H 53) 120.02 0.000010 0.00 120.02 171. A(C 48,C 47,C 52) 119.95 0.000003 -0.01 119.95 172. A(C 49,C 48,H 54) 119.61 0.000025 -0.01 119.60 173. A(C 47,C 48,H 54) 120.13 0.000003 0.01 120.14 174. A(C 47,C 48,C 49) 120.26 -0.000027 -0.00 120.26 175. A(C 50,C 49,H 55) 119.47 -0.000160 -0.02 119.44 176. A(C 48,C 49,H 55) 121.73 0.000153 0.00 121.73 177. A(C 48,C 49,C 50) 118.80 0.000005 0.02 118.82 178. A(C 49,C 50,C 51) 121.94 0.000024 -0.02 121.93 179. A(O 45,C 50,C 51) 119.78 0.000107 0.08 119.87 180. A(O 45,C 50,C 49) 118.25 -0.000130 -0.07 118.18 181. A(C 52,C 51,H 56) 121.51 0.000023 -0.00 121.51 182. A(C 50,C 51,H 56) 119.84 -0.000001 0.00 119.84 183. A(C 50,C 51,C 52) 118.64 -0.000019 -0.00 118.64 184. A(C 51,C 52,H 57) 119.34 0.000036 -0.00 119.34 185. A(C 47,C 52,H 57) 120.26 -0.000049 -0.01 120.25 186. A(C 47,C 52,C 51) 120.40 0.000013 0.01 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000043 0.00 119.92 188. A(C 59,C 58,H 64) 120.01 -0.000040 -0.00 120.01 189. A(C 59,C 58,C 63) 120.07 0.000084 -0.00 120.07 190. A(C 60,C 59,H 65) 119.09 -0.000115 0.02 119.12 191. A(C 58,C 59,H 65) 120.68 0.000115 -0.02 120.67 192. A(C 58,C 59,C 60) 120.22 0.000001 -0.01 120.22 193. A(C 61,C 60,H 66) 120.61 0.000241 -0.05 120.56 194. A(C 59,C 60,H 66) 120.74 -0.000195 0.04 120.77 195. A(C 59,C 60,C 61) 118.65 -0.000045 0.02 118.67 196. A(C 60,C 61,C 62) 122.19 -0.000148 -0.00 122.18 197. A(O 46,C 61,C 62) 119.37 -0.000342 0.01 119.38 198. A(O 46,C 61,C 60) 118.43 0.000490 -0.00 118.43 199. A(C 63,C 62,H 67) 121.42 -0.000036 0.01 121.43 200. A(C 61,C 62,H 67) 120.06 -0.000022 -0.01 120.05 201. A(C 61,C 62,C 63) 118.52 0.000058 -0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000037 0.00 119.47 203. A(C 58,C 63,H 68) 120.19 -0.000013 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000050 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000035 -0.00 120.04 206. A(C 70,C 69,H 75) 120.12 0.000014 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000049 0.00 119.84 208. A(C 69,C 70,C 71) 120.24 0.000027 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000001 -0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000026 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000058 0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000035 -0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000023 0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000094 -0.00 121.98 215. A(O 44,C 72,C 73) 122.22 0.000137 -0.01 122.22 216. A(O 44,C 72,C 71) 115.78 -0.000043 0.01 115.79 217. A(C 72,C 73,C 74) 118.38 0.000032 0.00 118.38 218. A(C 74,C 73,H 78) 120.77 -0.000013 0.01 120.77 219. A(C 72,C 73,H 78) 120.85 -0.000019 -0.01 120.85 220. A(C 69,C 74,C 73) 120.68 0.000026 -0.00 120.68 221. A(C 73,C 74,H 79) 119.22 -0.000010 0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000016 -0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.60 -0.001458 3.64 -2.96 224. D(Au 28,C 1,C 0,C 13) -174.59 -0.000006 -2.22 -176.81 225. D(C 4,C 1,C 0,C 13) 9.49 -0.001758 -3.66 5.83 226. D(C 4,C 1,C 0,C 9) 177.48 -0.003211 1.79 179.27 227. D(C 5,C 4,C 1,Au 28) 25.87 -0.001201 3.66 29.53 0.27 228. D(H 21,C 4,C 1,Au 28) 176.54 -0.000158 0.20 176.73 229. D(C 5,C 4,C 1,C 0) -157.91 0.000554 3.66 -154.25 0.31 230. D(H 21,C 4,C 1,C 0) -7.24 0.001597 1.93 -5.31 231. D(H 6,C 5,C 4,C 1) 86.34 -0.000057 -2.16 84.17 232. D(H 7,C 5,C 4,H 21) 176.73 -0.000557 1.48 178.21 233. D(H 7,C 5,C 4,C 1) -31.30 0.000001 -2.01 -33.30 234. D(H 6,C 5,C 4,H 21) -65.64 -0.000614 1.32 -64.32 235. D(C 18,C 5,C 4,C 1) -151.95 -0.001622 -1.94 -153.89 236. D(H 10,C 9,C 0,C 13) 71.60 -0.000123 -3.66 67.94 237. D(H 10,C 9,C 0,C 1) -97.68 0.001650 -3.66 -101.34 238. D(H 11,C 9,C 0,C 13) -45.51 0.001085 -3.66 -49.17 239. D(H 11,C 9,C 0,C 1) 145.21 0.002858 -3.66 141.55 240. D(H 12,C 9,C 0,C 1) 22.10 0.001448 -3.66 18.44 241. D(H 16,C 13,C 0,C 1) 90.14 -0.000058 3.66 93.80 242. D(H 14,C 13,C 0,C 9) 160.63 0.000534 -1.34 159.29 243. D(H 15,C 13,C 0,C 9) 37.61 0.000466 -1.32 36.28 244. D(H 14,C 13,C 0,C 1) -30.53 -0.000509 3.66 -26.87 245. D(H 15,C 13,C 0,C 1) -153.55 -0.000577 3.66 -149.89 246. D(H 20,C 17,C 3,C 22) 138.35 0.001695 1.18 139.53 247. D(C 18,C 17,C 3,C 22) -102.91 0.001528 1.23 -101.68 248. D(C 18,C 17,C 3,H 24) 98.35 0.001046 0.56 98.91 249. D(H 19,C 17,C 3,H 24) -139.34 0.000333 0.50 -138.84 250. D(H 19,C 17,C 3,C 22) 19.40 0.000815 1.17 20.57 251. D(C 17,C 18,C 5,H 6) 173.76 -0.000322 -0.59 173.17 252. D(C 17,C 18,C 5,H 7) -67.97 -0.000108 -0.44 -68.41 253. D(C 17,C 18,C 5,C 4) 53.71 0.001175 -0.48 53.22 254. D(C 30,C 18,C 5,H 7) 51.66 0.000017 -0.58 51.09 255. D(C 30,C 18,C 17,H 20) -28.93 0.000084 0.32 -28.60 256. D(C 30,C 18,C 5,C 4) 173.34 0.001301 -0.62 172.72 257. D(C 30,C 18,C 17,C 3) -147.22 0.001318 0.29 -146.92 258. D(C 30,C 18,C 17,H 19) 89.71 0.000433 0.39 90.10 259. D(C 5,C 18,C 17,H 20) 91.59 0.001018 0.20 91.80 260. D(C 5,C 18,C 17,H 19) -149.77 0.001367 0.27 -149.50 261. D(C 5,C 18,C 17,C 3) -26.69 0.002252 0.18 -26.52 262. D(C 30,C 18,C 5,H 6) -66.60 -0.000197 -0.72 -67.33 263. D(H 27,C 22,C 3,H 24) 170.22 0.001092 1.23 171.45 264. D(H 27,C 22,C 3,C 17) 12.16 0.000710 0.50 12.66 265. D(C 23,C 22,C 3,H 24) -17.58 0.002003 2.03 -15.55 266. D(C 23,C 22,C 3,C 17) -175.64 0.001620 1.30 -174.33 267. D(H 26,C 23,C 22,H 27) 2.31 0.000205 0.42 2.73 268. D(H 26,C 23,C 22,C 3) -169.84 -0.000669 -0.38 -170.22 269. D(C 2,C 23,C 22,H 27) 173.36 0.001515 2.13 175.49 270. D(C 2,C 23,C 22,C 3) 1.20 0.000641 1.32 2.53 271. D(H 26,C 23,C 2,H 25) -173.51 0.000191 -2.70 -176.21 272. D(H 26,C 23,C 2,H 8) -0.07 -0.000934 2.38 2.31 273. D(C 22,C 23,C 2,H 25) 15.66 -0.001170 -3.66 12.00 274. D(C 22,C 23,C 2,H 8) -170.91 -0.002295 0.66 -170.24 275. D(P 29,Au 28,C 1,C 4) 35.73 0.000319 -1.69 34.04 276. D(P 29,Au 28,C 1,C 0) -140.26 -0.001328 -3.52 -143.78 277. D(O 46,P 29,Au 28,C 1) -74.01 -0.000207 -0.70 -74.71 278. D(O 45,P 29,Au 28,C 1) 42.20 -0.000588 -0.60 41.60 279. D(O 44,P 29,Au 28,C 1) 161.15 -0.000035 -0.52 160.63 280. D(O 34,C 30,C 18,C 17) -70.83 -0.000028 -0.15 -70.98 281. D(O 34,C 30,C 18,C 5) 172.17 0.000020 0.06 172.22 282. D(O 32,C 30,C 18,C 31) -131.70 -0.000026 -0.06 -131.76 283. D(O 32,C 30,C 18,C 17) 106.41 -0.000066 -0.16 106.25 284. D(O 32,C 30,C 18,C 5) -10.60 -0.000018 0.05 -10.55 285. D(O 33,C 31,C 18,C 5) 104.97 -0.000383 -0.52 104.45 286. D(O 35,C 31,C 18,C 17) 171.78 0.000239 -0.25 171.53 287. D(O 35,C 31,C 18,C 5) -72.22 -0.000244 -0.41 -72.63 288. D(O 33,C 31,C 18,C 30) -132.62 0.000415 -0.43 -133.05 289. D(O 33,C 31,C 18,C 17) -11.04 0.000100 -0.36 -11.39 290. D(C 36,O 34,C 30,C 18) 178.41 -0.000036 0.02 178.43 291. D(C 36,O 34,C 30,O 32) 1.17 0.000015 0.03 1.20 292. D(C 40,O 35,C 31,O 33) 1.42 0.000097 -0.07 1.35 293. D(C 40,O 35,C 31,C 18) 178.63 -0.000031 -0.18 178.45 294. D(H 39,C 36,O 34,C 30) -60.13 -0.000006 0.01 -60.11 295. D(H 38,C 36,O 34,C 30) 60.63 0.000000 0.01 60.65 296. D(H 37,C 36,O 34,C 30) -179.78 -0.000004 0.01 -179.77 297. D(H 43,C 40,O 35,C 31) -179.94 -0.000007 0.12 -179.82 298. D(H 42,C 40,O 35,C 31) -60.30 0.000015 0.11 -60.18 299. D(H 41,C 40,O 35,C 31) 60.48 0.000002 0.12 60.61 300. D(C 72,O 44,P 29,O 46) 32.32 0.000168 -0.29 32.03 301. D(C 72,O 44,P 29,O 45) -72.62 0.000492 -0.20 -72.82 302. D(C 72,O 44,P 29,Au 28) 161.67 -0.000602 -0.43 161.24 303. D(C 50,O 45,P 29,O 46) 92.17 0.000241 -0.25 91.92 304. D(C 50,O 45,P 29,O 44) -158.11 0.000444 -0.36 -158.47 305. D(C 50,O 45,P 29,Au 28) -32.39 0.001025 -0.31 -32.70 306. D(C 61,O 46,P 29,O 45) -160.94 -0.000377 0.14 -160.80 307. D(C 61,O 46,P 29,O 44) 92.52 -0.000125 0.24 92.76 308. D(C 61,O 46,P 29,Au 28) -36.62 0.000068 0.38 -36.24 309. D(H 54,C 48,C 47,H 53) -0.01 -0.000044 -0.00 -0.01 310. D(H 54,C 48,C 47,C 52) 178.98 -0.000076 -0.00 178.98 311. D(C 49,C 48,C 47,H 53) -179.34 -0.000056 0.01 -179.33 312. D(C 49,C 48,C 47,C 52) -0.34 -0.000089 0.00 -0.34 313. D(H 55,C 49,C 48,H 54) -0.39 -0.000165 0.04 -0.35 314. D(H 55,C 49,C 48,C 47) 178.94 -0.000152 0.04 178.98 315. D(C 50,C 49,C 48,H 54) -179.42 0.000008 0.04 -179.38 316. D(C 50,C 49,C 48,C 47) -0.09 0.000020 0.03 -0.06 317. D(C 51,C 50,C 49,H 55) -178.58 0.000283 -0.04 -178.62 318. D(C 51,C 50,C 49,C 48) 0.47 0.000118 -0.04 0.43 319. D(O 45,C 50,C 49,H 55) -0.11 0.000298 -0.13 -0.23 320. D(O 45,C 50,C 49,C 48) 178.95 0.000132 -0.12 178.82 321. D(C 51,C 50,O 45,P 29) -78.83 0.001208 0.60 -78.24 322. D(C 49,C 50,O 45,P 29) 102.66 0.001195 0.68 103.34 323. D(H 56,C 51,C 50,C 49) 178.38 -0.000032 -0.05 178.33 324. D(H 56,C 51,C 50,O 45) -0.08 -0.000043 0.04 -0.03 325. D(C 52,C 51,C 50,C 49) -0.40 -0.000184 0.01 -0.39 326. D(C 52,C 51,C 50,O 45) -178.86 -0.000194 0.10 -178.76 327. D(H 57,C 52,C 51,H 56) 0.26 -0.000002 0.05 0.31 328. D(H 57,C 52,C 51,C 50) 179.02 0.000151 -0.00 179.01 329. D(C 47,C 52,C 51,H 56) -178.80 -0.000042 0.08 -178.72 330. D(C 47,C 52,C 51,C 50) -0.04 0.000111 0.03 -0.02 331. D(H 57,C 52,C 47,H 53) 0.35 -0.000051 -0.00 0.35 332. D(H 57,C 52,C 47,C 48) -178.64 -0.000019 -0.00 -178.65 333. D(C 51,C 52,C 47,H 53) 179.41 -0.000010 -0.04 179.37 334. D(C 51,C 52,C 47,C 48) 0.41 0.000022 -0.03 0.38 335. D(H 65,C 59,C 58,H 64) -0.04 0.000023 -0.01 -0.04 336. D(H 65,C 59,C 58,C 63) 179.48 0.000038 -0.00 179.48 337. D(C 60,C 59,C 58,H 64) -179.82 -0.000004 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.31 0.000011 0.00 -0.31 339. D(H 66,C 60,C 59,H 65) -0.35 -0.000002 -0.02 -0.37 340. D(H 66,C 60,C 59,C 58) 179.44 0.000025 -0.02 179.42 341. D(C 61,C 60,C 59,H 65) -179.89 -0.000035 -0.02 -179.92 342. D(C 61,C 60,C 59,C 58) -0.10 -0.000008 -0.03 -0.13 343. D(C 62,C 61,C 60,H 66) -179.01 -0.000038 0.03 -178.98 344. D(C 62,C 61,C 60,C 59) 0.54 -0.000007 0.04 0.57 345. D(O 46,C 61,C 60,H 66) -0.09 -0.000014 0.07 -0.01 346. D(O 46,C 61,C 60,C 59) 179.46 0.000016 0.08 179.53 347. D(C 62,C 61,O 46,P 29) -82.69 -0.000059 -0.43 -83.12 348. D(C 60,C 61,O 46,P 29) 98.36 -0.000084 -0.47 97.89 349. D(C 63,C 62,C 61,O 46) -179.45 -0.000016 -0.06 -179.51 350. D(H 67,C 62,C 61,C 60) 178.60 0.000014 0.02 178.62 351. D(H 67,C 62,C 61,O 46) -0.32 -0.000018 -0.02 -0.33 352. D(C 63,C 62,C 61,C 60) -0.54 0.000017 -0.02 -0.56 353. D(H 68,C 63,C 62,H 67) 0.70 0.000001 -0.03 0.67 354. D(H 68,C 63,C 62,C 61) 179.82 -0.000001 0.01 179.83 355. D(C 58,C 63,C 62,H 67) -179.01 -0.000009 -0.05 -179.06 356. D(C 58,C 63,C 62,C 61) 0.12 -0.000011 -0.01 0.11 357. D(H 68,C 63,C 58,H 64) 0.11 0.000004 -0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.40 -0.000011 -0.01 -179.41 359. D(C 62,C 63,C 58,H 64) 179.82 0.000015 0.02 179.84 360. D(C 62,C 63,C 58,C 59) 0.30 -0.000001 0.02 0.32 361. D(H 76,C 70,C 69,H 75) 0.09 0.000001 0.00 0.09 362. D(H 76,C 70,C 69,C 74) -179.66 0.000006 -0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.91 -0.000005 0.01 -179.90 364. D(C 71,C 70,C 69,C 74) 0.35 0.000000 0.00 0.35 365. D(H 77,C 71,C 70,H 76) 0.12 0.000000 -0.01 0.11 366. D(H 77,C 71,C 70,C 69) -179.88 0.000007 -0.02 -179.90 367. D(C 72,C 71,C 70,H 76) 179.97 -0.000005 0.01 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 0.000001 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.36 -0.000007 0.01 179.37 370. D(C 73,C 72,C 71,C 70) -0.50 -0.000002 -0.00 -0.50 371. D(O 44,C 72,C 71,H 77) 0.42 0.000008 -0.00 0.42 372. D(O 44,C 72,C 71,C 70) -179.43 0.000014 -0.02 -179.45 373. D(C 73,C 72,O 44,P 29) 38.31 0.000010 0.18 38.49 374. D(C 71,C 72,O 44,P 29) -142.76 -0.000009 0.20 -142.56 375. D(H 78,C 73,C 72,C 71) -179.01 0.000005 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.14 -0.000014 0.01 -0.13 377. D(C 74,C 73,C 72,C 71) 0.69 0.000001 0.00 0.69 378. D(C 74,C 73,C 72,O 44) 179.56 -0.000018 0.02 179.58 379. D(H 79,C 74,C 73,H 78) -0.41 0.000003 -0.00 -0.41 380. D(H 79,C 74,C 73,C 72) 179.89 0.000007 -0.01 179.88 381. D(C 69,C 74,C 73,H 78) 179.34 -0.000004 0.01 179.35 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000000 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.14 -0.000002 -0.00 -0.14 384. D(H 79,C 74,C 69,C 70) 179.60 -0.000008 0.00 179.61 385. D(C 73,C 74,C 69,H 75) -179.89 0.000004 -0.01 -179.90 386. D(C 73,C 74,C 69,C 70) -0.14 -0.000001 -0.00 -0.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.049 %) Internal coordinates : 0.000 s ( 0.108 %) B/P matrices and projection : 0.037 s (43.481 %) Hessian update/contruction : 0.015 s (17.357 %) Making the step : 0.025 s (29.770 %) Converting the step to Cartesian: 0.003 s ( 4.027 %) Storing new data : 0.000 s ( 0.103 %) Checking convergence : 0.000 s ( 0.235 %) Final printing : 0.004 s ( 4.869 %) Total time : 0.085 s Time for energy+gradient : 1.953 s Time for complete geometry iter : 2.340 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.487210 -0.621052 -3.596817 C -0.331624 -0.644451 -2.239635 C 2.195600 -0.354532 -3.498644 C 1.768573 -1.983868 -1.057751 C -0.184727 -1.909399 -1.582204 C -0.586369 -2.109419 -0.144548 H -1.657415 -2.328012 -0.110620 H -0.423816 -1.201194 0.436907 H 2.185651 0.175374 -4.443603 C -0.673663 0.664989 -4.335544 H -1.729064 0.781262 -4.603245 H -0.114946 0.652539 -5.274324 H -0.365637 1.528541 -3.749162 C -0.664386 -1.833839 -4.466987 H -0.218938 -2.746465 -4.080646 H -0.260057 -1.647745 -5.461733 H -1.736061 -2.014314 -4.601937 C 1.715332 -2.868303 0.170345 C 0.242764 -3.245595 0.452228 H 2.320238 -3.764385 0.047969 H 2.109532 -2.305188 1.016764 H -0.300156 -2.808366 -2.182044 C 2.139204 -2.470999 -2.289307 C 2.323628 -1.692235 -3.472207 H 1.841378 -0.917901 -0.870629 H 2.127559 0.242674 -2.599763 H 2.453956 -2.235776 -4.400228 H 2.188555 -3.552190 -2.390487 Au -0.208851 1.050529 -1.042118 P 0.061526 2.819036 0.390721 C 0.012356 -3.377596 1.948703 C -0.120780 -4.555778 -0.241237 O -0.583048 -2.577981 2.626774 O 0.560625 -5.111581 -1.067857 O 0.611563 -4.470116 2.418215 O -1.323283 -4.973685 0.142579 C 0.497598 -4.692028 3.838750 H 1.041692 -5.609841 4.032849 H -0.549338 -4.796306 4.115637 H 0.936568 -3.858638 4.383207 C -1.798100 -6.190129 -0.471433 H -1.121756 -7.010616 -0.241594 H -1.863412 -6.063186 -1.550002 H -2.778586 -6.365819 -0.042747 O -0.405058 4.221867 -0.179688 O 1.576066 3.112479 0.838338 O -0.636760 2.653790 1.826603 C 4.233890 -0.065547 1.204169 C 4.276237 0.758445 0.084945 C 3.383806 1.814136 -0.040740 C 2.455627 2.026869 0.965104 C 2.399837 1.224265 2.090876 C 3.300406 0.171217 2.204099 H 4.938825 -0.880945 1.303298 H 5.013543 0.586594 -0.688862 H 3.406253 2.479901 -0.894112 H 1.678270 1.437530 2.869074 H 3.277333 -0.453826 3.088254 C -4.288753 0.674961 2.042914 C -3.110030 -0.007153 2.316028 C -1.889856 0.649431 2.242383 C -1.876780 1.988083 1.890585 C -3.037041 2.690153 1.622999 C -4.250985 2.019625 1.700969 H -5.238612 0.160143 2.104120 H -3.129112 -1.053540 2.591701 H -0.966499 0.127819 2.462658 H -2.988394 3.742554 1.372519 H -5.169052 2.555253 1.497145 C -1.410652 7.753421 1.764450 C -2.112390 7.325252 0.645563 C -1.763882 6.141195 0.013360 C -0.709108 5.400118 0.516322 C 0.012433 5.810473 1.622940 C -0.352629 6.996792 2.246520 H -1.685209 8.676980 2.257146 H -2.935310 7.913574 0.260990 H -2.293937 5.786899 -0.860895 H 0.843332 5.225137 1.991015 H 0.201519 7.329639 3.114612 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.920694 -1.173618 -6.796999 1 C 6.0000 0 12.011 -0.626678 -1.217835 -4.232297 2 C 6.0000 0 12.011 4.149083 -0.669969 -6.611478 3 C 6.0000 0 12.011 3.342119 -3.748967 -1.998860 4 C 6.0000 0 12.011 -0.349083 -3.608241 -2.989933 5 C 6.0000 0 12.011 -1.108078 -3.986224 -0.273157 6 H 1.0000 0 1.008 -3.132060 -4.399304 -0.209041 7 H 1.0000 0 1.008 -0.800897 -2.269928 0.825635 8 H 1.0000 0 1.008 4.130281 0.331409 -8.397192 9 C 6.0000 0 12.011 -1.273038 1.256648 -8.192990 10 H 1.0000 0 1.008 -3.267457 1.476372 -8.698872 11 H 1.0000 0 1.008 -0.217217 1.233120 -9.967028 12 H 1.0000 0 1.008 -0.690954 2.888524 -7.084889 13 C 6.0000 0 12.011 -1.255507 -3.465453 -8.441382 14 H 1.0000 0 1.008 -0.413733 -5.190066 -7.711303 15 H 1.0000 0 1.008 -0.491437 -3.113787 -10.321179 16 H 1.0000 0 1.008 -3.280680 -3.806501 -8.696401 17 C 6.0000 0 12.011 3.241507 -5.420308 0.321906 18 C 6.0000 0 12.011 0.458757 -6.133285 0.854588 19 H 1.0000 0 1.008 4.384615 -7.113658 0.090647 20 H 1.0000 0 1.008 3.986438 -4.356175 1.921405 21 H 1.0000 0 1.008 -0.567214 -5.307043 -4.123466 22 C 6.0000 0 12.011 4.042510 -4.669511 -4.326164 23 C 6.0000 0 12.011 4.391021 -3.197861 -6.561520 24 H 1.0000 0 1.008 3.479700 -1.734581 -1.645250 25 H 1.0000 0 1.008 4.020505 0.458588 -4.912840 26 H 1.0000 0 1.008 4.637304 -4.225004 -8.315225 27 H 1.0000 0 1.008 4.135770 -6.712667 -4.517367 28 Au 79.0000 0 196.966 -0.394670 1.985213 -1.969317 29 P 15.0000 0 30.974 0.116267 5.327206 0.738356 30 C 6.0000 0 12.011 0.023349 -6.382732 3.682516 31 C 6.0000 0 12.011 -0.228242 -8.609174 -0.455871 32 O 8.0000 0 15.999 -1.101801 -4.871678 4.963883 33 O 8.0000 0 15.999 1.059428 -9.659487 -2.017957 34 O 8.0000 0 15.999 1.155687 -8.447296 4.569763 35 O 8.0000 0 15.999 -2.500643 -9.398902 0.269436 36 C 6.0000 0 12.011 0.940325 -8.866647 7.254186 37 H 1.0000 0 1.008 1.968512 -10.601063 7.620979 38 H 1.0000 0 1.008 -1.038099 -9.063704 7.777427 39 H 1.0000 0 1.008 1.769858 -7.291769 8.283061 40 C 6.0000 0 12.011 -3.397917 -11.697649 -0.890879 41 H 1.0000 0 1.008 -2.119811 -13.248144 -0.456547 42 H 1.0000 0 1.008 -3.521338 -11.457762 -2.929079 43 H 1.0000 0 1.008 -5.250767 -12.029654 -0.080780 44 O 8.0000 0 15.999 -0.765449 7.978172 -0.339562 45 O 8.0000 0 15.999 2.978334 5.881732 1.584230 46 O 8.0000 0 15.999 -1.203302 5.014937 3.451780 47 C 6.0000 0 12.011 8.000893 -0.123866 2.275550 48 C 6.0000 0 12.011 8.080916 1.433254 0.160522 49 C 6.0000 0 12.011 6.394467 3.428219 -0.076988 50 C 6.0000 0 12.011 4.640463 3.830228 1.823782 51 C 6.0000 0 12.011 4.535034 2.313526 3.951182 52 C 6.0000 0 12.011 6.236863 0.323553 4.165143 53 H 1.0000 0 1.008 9.333026 -1.664745 2.462876 54 H 1.0000 0 1.008 9.474224 1.108503 -1.301761 55 H 1.0000 0 1.008 6.436884 4.686333 -1.689628 56 H 1.0000 0 1.008 3.171471 2.716539 5.421764 57 H 1.0000 0 1.008 6.193262 -0.857607 5.835954 58 C 6.0000 0 12.011 -8.104569 1.275491 3.860548 59 C 6.0000 0 12.011 -5.877104 -0.013517 4.376659 60 C 6.0000 0 12.011 -3.571310 1.227247 4.237490 61 C 6.0000 0 12.011 -3.546601 3.756932 3.572689 62 C 6.0000 0 12.011 -5.739177 5.083652 3.067023 63 C 6.0000 0 12.011 -8.033197 3.816539 3.214366 64 H 1.0000 0 1.008 -9.899542 0.302626 3.976210 65 H 1.0000 0 1.008 -5.913164 -1.990902 4.897605 66 H 1.0000 0 1.008 -1.826419 0.241542 4.653749 67 H 1.0000 0 1.008 -5.647247 7.072401 2.593685 68 H 1.0000 0 1.008 -9.768093 4.828728 2.829195 69 C 6.0000 0 12.011 -2.665746 14.651843 3.334328 70 C 6.0000 0 12.011 -3.991838 13.842720 1.219937 71 C 6.0000 0 12.011 -3.333254 11.605177 0.025246 72 C 6.0000 0 12.011 -1.340021 10.204743 0.975707 73 C 6.0000 0 12.011 0.023496 10.980202 3.066913 74 C 6.0000 0 12.011 -0.666372 13.222021 4.245308 75 H 1.0000 0 1.008 -3.184583 16.397115 4.265388 76 H 1.0000 0 1.008 -5.546933 14.954487 0.493199 77 H 1.0000 0 1.008 -4.334914 10.935655 -1.626856 78 H 1.0000 0 1.008 1.593667 9.874077 3.762473 79 H 1.0000 0 1.008 0.380816 13.851011 5.885763 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.366271587361 0.00000000 0.00000000 C 1 2 0 2.697803314169 81.50634845 0.00000000 C 2 1 3 2.757120812062 121.39115259 320.15093534 C 2 1 3 1.433138921416 118.84693092 267.36449514 C 5 2 1 1.506047744833 121.85641636 206.55366877 H 6 5 2 1.093650666036 108.50177828 84.49870845 H 6 5 2 1.090589743176 111.01379310 326.93198341 H 3 1 2 1.083442251739 90.42669628 207.54465054 C 1 2 3 1.494785506123 121.32241332 271.33956118 H 10 1 2 1.095013901191 109.41435726 256.97189809 H 10 1 2 1.092532481104 110.55214872 139.98613020 H 10 1 2 1.088321916286 112.40100713 17.80578036 C 1 2 3 1.503142900427 125.07537882 99.46558296 H 14 1 2 1.086539716678 115.05750328 332.50872474 H 14 1 2 1.089785271349 110.29819974 209.50314725 H 14 1 2 1.095112407357 108.64187019 93.49980092 C 4 2 1 1.514358547248 127.19851868 223.07759907 C 6 5 2 1.527906749779 109.08001990 206.46151261 H 18 4 2 1.088049224461 111.72993836 138.19126871 H 18 4 2 1.090374511525 108.37263819 257.26071551 H 5 2 1 1.086864300815 117.77427010 354.16523677 C 4 2 1 1.375279897006 89.62696780 354.29903364 C 3 1 2 1.344075763855 89.83480169 87.22654537 H 4 2 1 1.084712211045 69.36998513 115.64028448 H 3 1 2 1.081328292311 91.27424700 324.58472666 H 24 3 1 1.083348714447 119.60078625 92.65774429 H 23 4 2 1.087036586455 116.60819378 237.46918908 Au 2 1 3 2.078960999538 124.39863568 84.60064694 P 29 2 1 2.292105084356 174.94016709 216.58632213 C 19 6 5 1.519851891270 111.52422994 172.65206073 C 19 6 5 1.526315634958 109.36631522 294.13640655 O 31 19 6 1.205682211507 124.82063609 349.53489214 O 32 19 6 1.206868114146 124.89190713 104.33842814 O 31 19 6 1.331574262479 110.50048596 172.32385027 O 32 19 6 1.329651584269 110.73525008 287.25467203 C 35 31 19 1.442273671393 115.97418656 178.42187268 H 37 35 31 1.084478165628 105.47713412 180.23344153 H 37 35 31 1.087941738624 109.96561611 60.64580744 H 37 35 31 1.087964510369 110.06905789 299.88703811 C 36 32 19 1.442982968678 116.08553997 178.45445689 H 41 36 32 1.087872189856 109.95790753 60.60823896 H 41 36 32 1.087975538476 110.07376787 299.81807422 H 41 36 32 1.084431274814 105.41908058 180.17891304 O 30 29 2 1.584614326512 115.04288910 160.64481138 O 30 29 2 1.606332029754 115.23690888 41.69482545 O 30 29 2 1.605199644088 115.36853796 285.37656399 C 21 18 4 3.092573606063 132.01990177 329.73559904 C 48 21 18 1.390474679501 113.65961441 32.10502015 C 49 48 21 1.388060137277 120.26524969 82.84029251 C 50 49 48 1.385097134340 118.80946466 359.93395164 C 51 50 49 1.383708085749 121.92127057 0.42176042 C 48 21 18 1.388275871360 72.85837972 147.90176000 H 48 21 18 1.082420206295 84.68485219 271.58762798 H 49 48 21 1.082557470905 120.13404233 262.15638145 H 50 49 48 1.082585381912 121.71985805 178.99055540 H 52 51 50 1.082466164644 119.83469191 178.33002439 H 53 48 21 1.083024133195 120.25887644 73.48722966 C 47 30 29 4.159280251149 118.51938658 324.04962164 C 59 47 30 1.388977892683 59.91691406 97.29990592 C 60 59 47 1.387569550125 120.22740873 359.88200682 C 61 60 59 1.384167862219 118.64793428 359.87397773 C 62 61 60 1.382284618454 122.17284694 0.56752238 C 59 47 30 1.387975347951 60.15723038 277.11139327 H 59 47 30 1.082134719361 179.73863575 170.96380283 H 60 59 47 1.082259164824 120.65951777 179.67071165 H 61 60 59 1.083138226509 120.72841549 179.42675575 H 63 62 61 1.082891925889 120.04458537 178.62244246 H 64 59 47 1.082261381479 120.18454414 180.40357045 C 45 30 29 4.154849308073 130.94269875 159.83003850 C 70 45 30 1.388407182104 58.87648132 218.70516579 C 71 70 45 1.386769183911 120.24356896 0.20995267 C 72 71 70 1.383732216597 118.89050659 359.96689529 C 73 72 71 1.383335733341 121.97148801 359.50420405 C 70 45 30 1.387188435039 60.94794305 38.84061679 H 70 45 30 1.082169494938 178.99449733 212.80741025 H 71 70 45 1.082227753435 120.20189083 180.20519096 H 72 71 70 1.082037926928 121.65491285 180.10425934 H 74 73 72 1.080967080241 120.84336759 180.98752866 H 75 70 45 1.082335691839 120.09871743 179.73935862 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.581879124669 0.00000000 0.00000000 C 1 2 0 5.098109426965 81.50634845 0.00000000 C 2 1 3 5.210203252932 121.39115259 320.15093534 C 2 1 3 2.708240073339 118.84693092 267.36449514 C 5 2 1 2.846017782344 121.85641636 206.55366877 H 6 5 2 2.066700244988 108.50177828 84.49870845 H 6 5 2 2.060915939067 111.01379310 326.93198341 H 3 1 2 2.047409137705 90.42669628 207.54465054 C 1 2 3 2.824735235527 121.32241332 271.33956118 H 10 1 2 2.069276386087 109.41435726 256.97189809 H 10 1 2 2.064587181699 110.55214872 139.98613020 H 10 1 2 2.056630367325 112.40100713 17.80578036 C 1 2 3 2.840528421954 125.07537882 99.46558296 H 14 1 2 2.053262498149 115.05750328 332.50872474 H 14 1 2 2.059395707630 110.29819974 209.50314725 H 14 1 2 2.069462535763 108.64187019 93.49980092 C 4 2 1 2.861722922862 127.19851868 223.07759907 C 6 5 2 2.887325315253 109.08001990 206.46151261 H 18 4 2 2.056115054456 111.72993836 138.19126871 H 18 4 2 2.060509210190 108.37263819 257.26071551 H 5 2 1 2.053875873277 117.77427010 354.16523677 C 4 2 1 2.598902362828 89.62696780 354.29903364 C 3 1 2 2.539935096927 89.83480169 87.22654537 H 4 2 1 2.049809012996 69.36998513 115.64028448 H 3 1 2 2.043414333328 91.27424700 324.58472666 H 24 3 1 2.047232377840 119.60078625 92.65774429 H 23 4 2 2.054201445953 116.60819378 237.46918908 Au 2 1 3 3.928666932230 124.39863568 84.60064694 P 29 2 1 4.331450879601 174.94016709 216.58632213 C 19 6 5 2.872103838623 111.52422994 172.65206073 C 19 6 5 2.884318543992 109.36631522 294.13640655 O 31 19 6 2.278409184288 124.82063609 349.53489214 O 32 19 6 2.280650215497 124.89190713 104.33842814 O 31 19 6 2.516310683064 110.50048596 172.32385027 O 32 19 6 2.512677347804 110.73525008 287.25467203 C 35 31 19 2.725502249099 115.97418656 178.42187268 H 37 35 31 2.049366731254 105.47713412 180.23344153 H 37 35 31 2.055911935661 109.96561611 60.64580744 H 37 35 31 2.055954968024 110.06905789 299.88703811 C 36 32 19 2.726842626713 116.08553997 178.45445689 H 41 36 32 2.055780507536 109.95790753 60.60823896 H 41 36 32 2.055975808126 110.07376787 299.81807422 H 41 36 32 2.049278120457 105.41908058 180.17891304 O 30 29 2 2.994487104996 115.04288910 160.64481138 O 30 29 2 3.035527616381 115.23690888 41.69482545 O 30 29 2 3.033387717594 115.36853796 285.37656399 C 21 18 4 5.844117164452 132.01990177 329.73559904 C 48 21 18 2.627616340409 113.65961441 32.10502015 C 49 48 21 2.623053516866 120.26524969 82.84029251 C 50 49 48 2.617454252782 118.80946466 359.93395164 C 51 50 49 2.614829331359 121.92127057 0.42176042 C 48 21 18 2.623461195200 72.85837972 147.90176000 H 48 21 18 2.045477751721 84.68485219 271.58762798 H 49 48 21 2.045737144242 120.13404233 262.15638145 H 50 49 48 2.045789888400 121.71985805 178.99055540 H 52 51 50 2.045564600414 119.83469191 178.33002439 H 53 48 21 2.046619008166 120.25887644 73.48722966 C 47 30 29 7.859900588900 118.51938658 324.04962164 C 59 47 30 2.624787823241 59.91691406 97.29990592 C 60 59 47 2.622126441506 120.22740873 359.88200682 C 61 60 59 2.615698182969 118.64793428 359.87397773 C 62 61 60 2.612139368010 122.17284694 0.56752238 C 59 47 30 2.622893288261 60.15723038 277.11139327 H 59 47 30 2.044938259600 179.73863575 170.96380283 H 60 59 47 2.045173427444 120.65951777 179.67071165 H 61 60 59 2.046834613284 120.72841549 179.42675575 H 63 62 61 2.046369172564 120.04458537 178.62244246 H 64 59 47 2.045177616315 120.18454414 180.40357045 C 45 30 29 7.851527319969 130.94269875 159.83003850 C 70 45 30 2.623709336545 58.87648132 218.70516579 C 71 70 45 2.620613968554 120.24356896 0.20995267 C 72 71 70 2.614874932051 118.89050659 359.96689529 C 73 72 71 2.614125687282 121.97148801 359.50420405 C 70 45 30 2.621406238367 60.94794305 38.84061679 H 70 45 30 2.045003975916 178.99449733 212.80741025 H 71 70 45 2.045114068521 120.20189083 180.20519096 H 72 71 70 2.044755348410 121.65491285 180.10425934 H 74 73 72 2.042731741440 120.84336759 180.98752866 H 75 70 45 2.045318042543 120.09871743 179.73935862 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.933 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.428972996 Eh Current gradient norm .... 0.025116702 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.200 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045530804 0.000142668 0.000575815 0.001021728 0.001329867 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04553080 and components: 1. -0.02700499 2. 0.14814409 3. 0.04568662 4. -0.00810493 5. -0.00217066 6. -0.00779447 7. 0.03665103 8. -0.00289103 9. -0.10593949 10. 0.00129685 11. 0.00339534 12. 0.02765822 13. -0.00308917 14. 0.00387721 15. -0.00191767 16. 0.04930629 17. -0.04792455 18. -0.03296074 19. -0.00126997 20. -0.00108620 21. -0.00181374 22. 0.15656351 23. -0.16506464 24. 0.09563438 25. -0.00595762 26. -0.00632738 27. -0.00632729 28. -0.00142348 29. -0.00883313 30. 0.00638765 31. -0.00189915 32. -0.00075264 33. -0.00092081 34. 0.00184529 35. 0.00017967 36. -0.00365200 37. 0.00011142 38. 0.00000959 39. 0.00004360 40. 0.00001267 41. 0.00027528 42. 0.00008419 43. -0.00015182 44. -0.00015446 45. -0.00370693 46. -0.00122328 47. -0.00551442 48. -0.00047049 49. 0.00054563 50. 0.00159548 51. 0.00482778 52. -0.00042114 53. 0.00029016 54. -0.00003033 55. -0.00006459 56. -0.00009275 57. -0.00003832 58. 0.02099005 59. 0.00005792 60. -0.00025481 61. 0.00172062 62. 0.00004622 63. -0.00018816 64. -0.00213002 65. 0.00271076 66. -0.00020513 67. -0.00007616 68. 0.00045098 69. 0.00000380 70. -0.00066803 71. -0.00838422 72. -0.00128531 73. -0.00008431 74. -0.00003510 75. 0.00038926 76. 0.00053202 77. -0.00034890 78. 0.00288096 79. -0.00048193 80. 0.00082272 81. 0.00056832 82. -0.01220661 83. 0.00198234 84. -0.00002955 85. -0.00001227 86. 0.00046543 87. -0.00008464 88. -0.00309484 89. -0.00392846 90. -0.01389179 91. -0.02872341 92. -0.05320385 93. 0.08515901 94. -0.01942180 95. -0.00588111 96. -0.01665839 97. -0.08998160 98. -0.00778101 99. -0.00932680 100. -0.07658443 101. -0.02829477 102. -0.04085739 103. 0.07705577 104. 0.04451090 105. 0.00255364 106. -0.10826423 107. 0.00572681 108. -0.01836434 109. -0.01936813 110. -0.00926625 111. 0.01397515 112. -0.00161500 113. -0.00538431 114. 0.01993512 115. -0.01205441 116. -0.00587860 117. 0.01012684 118. -0.00613498 119. -0.00622782 120. 0.02099467 121. 0.01661108 122. 0.01503337 123. -0.00002875 124. 0.00513764 125. -0.07069452 126. 0.03520994 127. -0.00993899 128. 0.01609013 129. -0.12196094 130. 0.06081046 131. 0.04066572 132. 0.01244150 133. 0.03730279 134. -0.01681744 135. -0.02527417 136. 0.05106689 137. 0.02227359 138. -0.08257846 139. 0.00066425 140. 0.01298961 141. -0.00172794 142. 0.02355902 143. 0.00770251 144. -0.03450915 145. -0.00642059 146. 0.00010059 147. -0.00082870 148. 0.00090115 149. 0.00318277 150. 0.00253202 151. -0.00564798 152. 0.00063468 153. 0.00114354 154. -0.00020305 155. 0.00002951 156. 0.00002796 157. 0.00004719 158. -0.00000574 159. 0.00010490 160. -0.00014747 161. -0.00017103 162. -0.00028567 163. 0.00080109 164. -0.00019806 165. -0.00004926 166. 0.00957654 167. -0.01782487 168. -0.00622275 169. -0.00067243 170. 0.00079361 171. -0.00008820 172. -0.00029055 173. 0.00028481 174. 0.00002550 175. 0.00280553 176. -0.00270325 177. 0.00000068 178. -0.00037754 179. -0.00200370 180. 0.00253380 181. 0.00009823 182. -0.00007961 183. -0.00001443 184. 0.00037032 185. -0.00083070 186. 0.00048627 187. -0.00031800 188. -0.00041999 189. 0.00073778 190. -0.00119392 191. 0.00257170 192. -0.00137508 193. -0.00387917 194. 0.00332019 195. 0.00055608 196. 0.00143008 197. 0.00051037 198. -0.00191623 199. 0.00014044 200. 0.00122013 201. -0.00136605 202. 0.00001519 203. -0.00002525 204. 0.00001168 205. 0.00120611 206. 0.00000172 207. -0.00121258 208. 0.00083920 209. -0.00067494 210. -0.00016438 211. -0.00020609 212. 0.00070011 213. -0.00049975 214. 0.00010377 215. -0.00077762 216. 0.00059000 217. 0.00005254 218. -0.00017036 219. 0.00010642 220. 0.00043965 221. -0.00035927 222. -0.00008652 223. -0.01556321 224. 0.06669656 225. 0.02001243 226. -0.06224734 227. 0.28127347 228. -0.09839744 229. 0.32334230 230. -0.05632861 231. -0.19774942 232. 0.12618978 233. -0.23717162 234. 0.16561198 235. -0.16186277 236. -0.03973750 237. 0.03507588 238. -0.03598394 239. 0.03882945 240. 0.03669508 241. -0.00465366 242. 0.05221708 243. 0.07429995 244. -0.02499638 245. -0.00291351 246. -0.10663315 247. -0.13884200 248. 0.18727642 249. 0.18683130 250. -0.13928712 251. -0.08187552 252. -0.04877250 253. -0.13548616 254. -0.02737170 255. -0.04485930 256. -0.11408535 257. -0.02129388 258. -0.00407033 259. -0.03442839 260. 0.00636058 261. -0.01086297 262. -0.06047471 263. -0.16113944 264. 0.17646823 265. -0.19469442 266. 0.14291325 267. 0.04528003 268. 0.08341446 269. -0.01379037 270. 0.02434406 271. 0.16850046 272. -0.04346753 273. 0.22597931 274. 0.01401132 275. -0.01664963 276. -0.06797738 277. -0.03207413 278. -0.02328241 279. -0.04516412 280. -0.04381373 281. 0.04374447 282. 0.00781731 283. -0.03991012 284. 0.04764807 285. -0.06213553 286. 0.06756089 287. -0.06383195 288. -0.00789373 289. 0.06925731 290. 0.00564586 291. 0.00179263 292. -0.00183303 293. -0.00043814 294. 0.00003123 295. 0.00017597 296. -0.00003335 297. 0.00090115 298. 0.00045685 299. 0.00129386 300. 0.00485793 301. -0.01157138 302. 0.03019869 303. -0.00416542 304. 0.00004898 305. -0.02333964 306. 0.00387621 307. -0.00868957 308. -0.01681738 309. 0.00061258 310. 0.00293372 311. -0.00136038 312. 0.00096076 313. 0.00823405 314. 0.01020057 315. 0.00059367 316. 0.00256020 317. -0.01260750 318. -0.00519103 319. -0.00541982 320. 0.00199666 321. -0.03647076 322. -0.04352040 323. 0.00442559 324. -0.00293684 325. 0.00415025 326. -0.00321219 327. 0.00124556 328. 0.00152362 329. -0.00075848 330. -0.00048042 331. -0.00171383 332. -0.00404889 333. 0.00031820 334. -0.00201686 335. 0.00091852 336. 0.00088934 337. 0.00010242 338. 0.00007323 339. -0.00204457 340. -0.00123277 341. -0.00162162 342. -0.00080982 343. 0.00129541 344. 0.00090867 345. 0.00277603 346. 0.00238928 347. -0.00098538 348. -0.00243474 349. -0.00170301 350. -0.00062735 351. -0.00209695 352. -0.00023341 353. 0.00020955 354. -0.00018029 355. -0.00014535 356. -0.00053518 357. 0.00022444 358. 0.00025411 359. 0.00058203 360. 0.00061170 361. -0.00101116 362. 0.00015779 363. -0.00263163 364. -0.00146268 365. 0.00079842 366. 0.00240841 367. -0.00156874 368. 0.00004125 369. -0.00094243 370. 0.00137385 371. 0.00393529 372. 0.00625157 373. 0.00224438 374. -0.00263309 375. 0.00102041 376. -0.00415393 377. -0.00132436 378. -0.00649869 379. -0.00091846 380. 0.00142321 381. -0.00247924 382. -0.00013757 383. 0.00111038 384. -0.00006092 385. 0.00268571 386. 0.00151442 Lambda that maximizes along the TS mode: 0.00021491 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00219292 step = 0.00219292 In cycle 2: lambdaN = -0.00237418 step = 0.00018126 In cycle 3: lambdaN = -0.00237453 step = 0.00000035 In cycle 4: lambdaN = -0.00237453 step = 0.00000000 Lambda that minimizes along all other modes: -0.00237453 Calculated stepsize too large ( 0.2279 > 0.2000). Scaled with 0.8778. The final length of the internal step .... 0.2000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0101797320 Transforming coordinates: Iter 0: RMS(Cart)= 0.0646443223 RMS(Int)= 0.0102483774 Iter 5: RMS(Cart)= 0.0000000356 RMS(Int)= 0.0000000240 done Storing new coordinates .... done The predicted energy change is .... 0.026113665 Previously predicted energy change .... 3.435365530 Actually observed energy change .... 0.000151110 Ratio of predicted to observed change .... 0.000043987 New trust radius .... 0.133333333 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001511099 0.0000050000 NO RMS gradient 0.0012663905 0.0001000000 NO MAX gradient 0.0083228963 0.0003000000 NO RMS step 0.0101797320 0.0020000000 NO MAX step 0.0877753164 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0464 Max(Angles) 0.76 Max(Dihed) 4.89 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3663 -0.003848 0.0063 1.3725 2. B(C 4,C 1) 1.4331 -0.000088 -0.0053 1.4278 3. B(C 5,C 4) 1.5060 0.001072 0.0000 1.5061 4. B(H 6,C 5) 1.0937 0.000272 -0.0002 1.0935 5. B(H 7,C 5) 1.0906 -0.000175 0.0003 1.0909 6. B(H 8,C 2) 1.0834 -0.000827 -0.0005 1.0829 7. B(C 9,C 0) 1.4948 -0.001078 0.0021 1.4969 8. B(H 10,C 9) 1.0950 0.000464 0.0000 1.0950 9. B(H 11,H 8) 2.4921 -0.005072 0.0464 2.5385 10. B(H 11,C 9) 1.0925 -0.000393 0.0000 1.0926 11. B(H 12,C 9) 1.0883 -0.000167 0.0000 1.0883 12. B(C 13,C 0) 1.5031 -0.002349 0.0008 1.5039 13. B(H 14,C 13) 1.0865 0.000535 0.0001 1.0866 14. B(H 15,C 13) 1.0898 -0.000148 -0.0000 1.0898 15. B(H 16,C 13) 1.0951 0.000037 -0.0002 1.0949 16. B(C 17,C 3) 1.5144 -0.001849 -0.0011 1.5132 17. B(C 18,C 17) 1.5460 -0.003338 0.0007 1.5468 18. B(C 18,C 5) 1.5279 -0.001757 0.0020 1.5299 19. B(H 19,C 17) 1.0880 0.000053 0.0000 1.0881 20. B(H 20,C 17) 1.0904 0.000162 0.0004 1.0908 21. B(H 21,C 4) 1.0869 0.000554 0.0002 1.0870 22. B(C 22,C 3) 1.3753 -0.007934 -0.0000 1.3752 23. B(C 23,C 22) 1.4282 0.007872 -0.0014 1.4268 24. B(C 23,C 2) 1.3441 -0.008323 0.0028 1.3469 25. B(H 24,C 3) 1.0847 0.000151 -0.0001 1.0846 26. B(H 25,C 2) 1.0813 0.000025 -0.0005 1.0808 27. B(H 26,C 23) 1.0833 0.000199 0.0002 1.0835 28. B(H 27,C 22) 1.0870 0.000146 -0.0003 1.0868 29. B(Au 28,C 1) 2.0790 0.000444 0.0005 2.0795 30. B(P 29,Au 28) 2.2921 0.000382 0.0004 2.2925 31. B(C 30,C 18) 1.5199 -0.000203 0.0004 1.5202 32. B(C 31,C 18) 1.5263 0.000043 0.0002 1.5265 33. B(O 32,C 30) 1.2057 0.000955 -0.0006 1.2051 34. B(O 33,C 31) 1.2069 -0.000061 -0.0001 1.2068 35. B(O 34,C 30) 1.3316 0.000148 0.0000 1.3316 36. B(O 35,C 31) 1.3297 0.000185 -0.0000 1.3296 37. B(C 36,O 34) 1.4423 -0.000034 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000003 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000004 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000003 0.0000 1.0880 41. B(C 40,O 35) 1.4430 -0.000003 -0.0000 1.4430 42. B(H 41,C 40) 1.0879 0.000003 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000007 0.0000 1.0880 44. B(H 43,C 40) 1.0844 -0.000004 -0.0000 1.0844 45. B(O 44,P 29) 1.5846 0.000632 -0.0002 1.5844 46. B(O 45,P 29) 1.6063 0.000336 0.0004 1.6067 47. B(O 46,P 29) 1.6052 0.000288 -0.0003 1.6049 48. B(C 48,C 47) 1.3905 0.000074 -0.0000 1.3905 49. B(C 49,C 48) 1.3881 0.000009 -0.0001 1.3880 50. B(C 50,C 49) 1.3851 -0.000058 -0.0002 1.3849 51. B(C 50,O 45) 1.4029 -0.000090 -0.0001 1.4028 52. B(C 51,C 50) 1.3837 -0.000016 -0.0000 1.3837 53. B(C 52,C 51) 1.3902 -0.000002 0.0001 1.3904 54. B(C 52,C 47) 1.3883 -0.000041 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000020 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000019 0.0000 1.0826 57. B(H 55,C 49) 1.0826 -0.000005 0.0001 1.0826 58. B(H 55,H 25) 3.0902 -0.000800 -0.0077 3.0825 59. B(H 56,C 51) 1.0825 0.000010 0.0000 1.0825 60. B(H 57,C 52) 1.0830 -0.000002 -0.0001 1.0830 61. B(H 57,H 20) 3.0137 0.000265 -0.0037 3.0100 62. B(C 59,C 58) 1.3890 -0.000030 0.0000 1.3890 63. B(C 60,C 59) 1.3876 0.000053 -0.0000 1.3875 64. B(C 61,C 60) 1.3842 0.000909 -0.0008 1.3833 65. B(C 61,O 46) 1.4089 0.000240 -0.0003 1.4086 66. B(C 62,C 61) 1.3823 0.000111 -0.0000 1.3823 67. B(C 63,C 62) 1.3890 -0.000069 0.0000 1.3890 68. B(C 63,C 58) 1.3880 0.000011 0.0001 1.3880 69. B(H 64,C 58) 1.0821 0.000006 -0.0000 1.0821 70. B(H 65,C 59) 1.0823 -0.000095 -0.0000 1.0822 71. B(H 66,O 32) 2.7378 0.000061 0.0074 2.7452 72. B(H 66,C 60) 1.0831 0.000390 -0.0005 1.0827 73. B(H 67,C 62) 1.0829 -0.000003 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000009 0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000035 -0.0000 1.3884 76. B(C 71,C 70) 1.3868 0.000158 -0.0001 1.3867 77. B(C 72,C 71) 1.3837 0.000136 -0.0001 1.3837 78. B(C 72,O 44) 1.4018 0.000290 -0.0003 1.4016 79. B(C 73,C 72) 1.3833 0.000149 -0.0001 1.3833 80. B(C 74,C 73) 1.3891 0.000218 -0.0002 1.3889 81. B(C 74,C 69) 1.3872 0.000125 -0.0001 1.3871 82. B(H 75,H 7) 10.1234 -0.000089 0.0030 10.1264 83. B(H 75,C 69) 1.0822 0.000252 -0.0002 1.0819 84. B(H 76,C 70) 1.0822 0.000002 -0.0000 1.0822 85. B(H 77,C 71) 1.0820 -0.000008 0.0000 1.0820 86. B(H 78,C 73) 1.0810 -0.000034 -0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000003 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.32 0.002763 -0.49 120.84 89. A(C 9,C 0,C 13) 113.16 0.000662 -0.06 113.10 90. A(C 1,C 0,C 13) 125.08 -0.003605 0.53 125.61 91. A(C 4,C 1,Au 28) 116.70 -0.000406 0.43 117.13 92. A(C 0,C 1,Au 28) 124.40 0.003337 -0.26 124.14 93. A(C 0,C 1,C 4) 118.85 -0.002802 -0.15 118.69 94. A(H 8,C 2,H 25) 117.02 0.001072 -0.10 116.92 95. A(C 23,C 2,H 25) 122.64 0.000207 0.02 122.66 96. A(H 8,C 2,C 23) 120.32 -0.001273 -0.39 119.93 97. A(C 17,C 3,C 22) 121.93 0.002549 -0.16 121.76 98. A(C 22,C 3,H 24) 118.98 -0.000822 0.20 119.18 99. A(C 17,C 3,H 24) 115.87 -0.001442 0.15 116.03 100. A(C 1,C 4,C 5) 121.86 -0.000560 0.26 122.12 101. A(C 5,C 4,H 21) 112.87 0.001076 -0.25 112.62 102. A(C 1,C 4,H 21) 117.77 -0.000593 0.24 118.01 103. A(C 4,C 5,H 6) 108.50 -0.001249 -0.01 108.49 104. A(H 6,C 5,C 18) 111.76 -0.000887 -0.28 111.48 105. A(H 6,C 5,H 7) 107.21 -0.000089 -0.01 107.21 106. A(C 4,C 5,C 18) 109.08 -0.000258 0.54 109.62 107. A(H 7,C 5,C 18) 109.28 0.001384 -0.13 109.15 108. A(C 4,C 5,H 7) 111.01 0.001103 -0.14 110.87 109. A(H 10,C 9,H 11) 106.50 -0.002266 -0.21 106.29 110. A(H 11,C 9,H 12) 109.10 -0.000400 0.49 109.59 111. A(C 0,C 9,H 10) 109.41 -0.001064 -0.46 108.96 112. A(C 0,C 9,H 12) 112.40 -0.000087 0.11 112.51 113. A(H 10,C 9,H 12) 108.68 0.000713 -0.43 108.25 114. A(C 0,C 9,H 11) 110.55 0.002953 0.40 110.95 115. A(C 0,C 13,H 14) 115.06 0.000035 -0.17 114.88 116. A(H 15,C 13,H 16) 106.18 -0.000519 0.32 106.51 117. A(H 14,C 13,H 16) 107.85 0.000528 -0.16 107.69 118. A(H 14,C 13,H 15) 108.41 0.000337 0.00 108.41 119. A(C 0,C 13,H 15) 110.30 -0.000410 0.07 110.37 120. A(C 0,C 13,H 16) 108.64 -0.000001 -0.03 108.61 121. A(H 19,C 17,H 20) 108.16 -0.000555 0.05 108.21 122. A(C 3,C 17,H 20) 108.37 -0.000185 -0.04 108.33 123. A(C 18,C 17,H 20) 109.20 0.002117 -0.16 109.04 124. A(C 3,C 17,H 19) 111.73 0.003747 -0.40 111.33 125. A(C 3,C 17,C 18) 108.90 -0.005253 0.76 109.65 126. A(C 18,C 17,H 19) 110.43 0.000190 -0.21 110.22 127. A(C 30,C 18,C 31) 109.68 -0.000997 0.01 109.69 128. A(C 5,C 18,C 31) 109.37 -0.000101 -0.06 109.30 129. A(C 5,C 18,C 17) 105.32 -0.001336 0.58 105.90 130. A(C 17,C 18,C 30) 110.19 -0.000175 -0.28 109.91 131. A(C 5,C 18,C 30) 111.52 0.001831 -0.14 111.39 132. A(C 17,C 18,C 31) 110.70 0.000813 -0.10 110.60 133. A(C 23,C 22,H 27) 117.35 0.000317 0.08 117.42 134. A(C 3,C 22,H 27) 116.61 -0.000638 0.11 116.72 135. A(C 3,C 22,C 23) 125.69 0.000503 -0.18 125.51 136. A(C 22,C 23,H 26) 116.84 -0.000138 -0.03 116.81 137. A(C 2,C 23,H 26) 119.60 -0.000557 -0.22 119.38 138. A(C 2,C 23,C 22) 123.14 0.000987 0.31 123.45 139. A(C 1,Au 28,P 29) 174.94 0.000056 0.04 174.98 140. A(O 45,P 29,O 46) 100.35 -0.000563 -0.08 100.27 141. A(O 44,P 29,O 46) 106.56 0.000447 -0.09 106.47 142. A(Au 28,P 29,O 46) 115.37 -0.001234 0.11 115.48 143. A(O 44,P 29,O 45) 102.49 -0.000308 0.01 102.50 144. A(Au 28,P 29,O 45) 115.24 0.001508 -0.08 115.15 145. A(Au 28,P 29,O 44) 115.04 0.000139 0.10 115.14 146. A(O 32,C 30,O 34) 124.62 0.000241 -0.04 124.58 147. A(C 18,C 30,O 32) 124.82 -0.000256 0.09 124.91 148. A(C 18,C 30,O 34) 110.50 0.000014 -0.05 110.45 149. A(O 33,C 31,O 35) 124.30 -0.000217 0.01 124.31 150. A(C 18,C 31,O 35) 110.74 0.000087 -0.02 110.71 151. A(C 18,C 31,O 33) 124.89 0.000118 0.02 124.91 152. A(C 30,O 34,C 36) 115.97 0.000002 -0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000024 0.01 116.09 154. A(H 37,C 36,H 38) 110.86 -0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000001 0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000006 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000000 0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000004 0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000010 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000006 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000005 0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000014 -0.00 105.42 163. A(H 41,C 40,H 42) 109.56 -0.000014 0.00 109.56 164. A(O 35,C 40,H 42) 110.07 0.000007 0.00 110.07 165. A(O 35,C 40,H 41) 109.96 -0.000007 -0.00 109.96 166. A(P 29,O 44,C 72) 128.99 0.000653 -0.08 128.91 167. A(P 29,O 45,C 50) 118.36 0.000479 -0.04 118.31 168. A(P 29,O 46,C 61) 118.17 -0.000429 0.07 118.25 169. A(C 52,C 47,H 53) 120.03 -0.000008 -0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000013 0.00 120.02 171. A(C 48,C 47,C 52) 119.95 -0.000006 0.00 119.95 172. A(C 49,C 48,H 54) 119.60 0.000031 0.01 119.61 173. A(C 47,C 48,H 54) 120.13 0.000001 0.00 120.14 174. A(C 47,C 48,C 49) 120.27 -0.000032 -0.01 120.25 175. A(C 50,C 49,H 55) 119.46 -0.000227 -0.04 119.42 176. A(C 48,C 49,H 55) 121.72 0.000213 0.02 121.74 177. A(C 48,C 49,C 50) 118.81 0.000010 0.02 118.82 178. A(C 49,C 50,C 51) 121.92 0.000028 0.01 121.93 179. A(O 45,C 50,C 51) 119.81 0.000170 0.08 119.89 180. A(O 45,C 50,C 49) 118.25 -0.000198 -0.08 118.17 181. A(C 52,C 51,H 56) 121.50 0.000024 0.01 121.51 182. A(C 50,C 51,H 56) 119.83 -0.000000 0.00 119.84 183. A(C 50,C 51,C 52) 118.65 -0.000020 -0.02 118.64 184. A(C 51,C 52,H 57) 119.33 0.000041 0.01 119.34 185. A(C 47,C 52,H 57) 120.26 -0.000058 -0.02 120.24 186. A(C 47,C 52,C 51) 120.40 0.000018 0.01 120.41 187. A(C 63,C 58,H 64) 119.92 -0.000051 0.00 119.92 188. A(C 59,C 58,H 64) 120.01 -0.000052 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 0.000103 -0.00 120.07 190. A(C 60,C 59,H 65) 119.11 -0.000108 -0.00 119.11 191. A(C 58,C 59,H 65) 120.66 0.000082 0.02 120.68 192. A(C 58,C 59,C 60) 120.23 0.000026 -0.02 120.21 193. A(C 61,C 60,H 66) 120.62 0.000301 -0.08 120.54 194. A(C 59,C 60,H 66) 120.73 -0.000216 0.06 120.78 195. A(C 59,C 60,C 61) 118.65 -0.000085 0.03 118.67 196. A(C 60,C 61,C 62) 122.17 -0.000198 0.02 122.19 197. A(O 46,C 61,C 62) 119.34 -0.000439 0.04 119.38 198. A(O 46,C 61,C 60) 118.48 0.000637 -0.06 118.42 199. A(C 63,C 62,H 67) 121.43 -0.000051 0.01 121.44 200. A(C 61,C 62,H 67) 120.04 -0.000032 0.01 120.05 201. A(C 61,C 62,C 63) 118.52 0.000083 -0.02 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000046 0.00 119.47 203. A(C 58,C 63,H 68) 120.18 -0.000025 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000071 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000064 -0.01 120.04 206. A(C 70,C 69,H 75) 120.12 0.000027 -0.00 120.12 207. A(C 70,C 69,C 74) 119.82 -0.000091 0.01 119.84 208. A(C 69,C 70,C 71) 120.24 0.000044 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000009 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000034 0.00 120.20 211. A(C 70,C 71,C 72) 118.89 0.000108 -0.01 118.88 212. A(C 72,C 71,H 77) 119.45 -0.000064 0.00 119.46 213. A(C 70,C 71,H 77) 121.65 -0.000043 0.01 121.66 214. A(C 71,C 72,C 73) 121.97 -0.000164 0.01 121.99 215. A(O 44,C 72,C 73) 122.23 0.000264 -0.03 122.21 216. A(O 44,C 72,C 71) 115.79 -0.000101 0.01 115.80 217. A(C 72,C 73,C 74) 118.38 0.000049 -0.00 118.38 218. A(C 74,C 73,H 78) 120.77 -0.000018 0.00 120.77 219. A(C 72,C 73,H 78) 120.84 -0.000030 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000054 -0.01 120.67 221. A(C 73,C 74,H 79) 119.22 -0.000018 0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000036 0.01 120.11 223. D(Au 28,C 1,C 0,C 9) -4.06 -0.001434 0.05 -4.01 224. D(Au 28,C 1,C 0,C 13) -175.93 0.000159 -0.34 -176.27 225. D(C 4,C 1,C 0,C 13) 6.83 -0.003124 -0.72 6.11 226. D(C 4,C 1,C 0,C 9) 178.70 -0.004717 -0.33 178.38 227. D(C 5,C 4,C 1,Au 28) 29.11 -0.000361 -0.55 28.56 0.28 228. D(H 21,C 4,C 1,Au 28) 176.72 -0.000178 0.24 176.96 229. D(C 5,C 4,C 1,C 0) -153.45 0.002781 -0.23 -153.68 0.32 230. D(H 21,C 4,C 1,C 0) -5.83 0.002964 0.56 -5.28 231. D(H 6,C 5,C 4,C 1) 84.50 -0.000694 0.84 85.34 232. D(H 7,C 5,C 4,H 21) 177.89 -0.000176 0.09 177.98 233. D(H 7,C 5,C 4,C 1) -33.07 -0.000463 0.94 -32.13 234. D(H 6,C 5,C 4,H 21) -64.54 -0.000407 -0.01 -64.55 235. D(C 18,C 5,C 4,C 1) -153.54 -0.002705 0.83 -152.71 236. D(H 10,C 9,C 0,C 13) 69.74 0.000127 -3.69 66.05 237. D(H 10,C 9,C 0,C 1) -103.03 0.001900 -4.14 -107.17 238. D(H 11,C 9,C 0,C 13) -47.24 0.001795 -3.39 -50.63 239. D(H 11,C 9,C 0,C 1) 139.99 0.003567 -3.83 136.15 240. D(H 12,C 9,C 0,C 1) 17.81 0.002010 -4.89 12.92 241. D(H 16,C 13,C 0,C 1) 93.50 0.000040 0.04 93.54 242. D(H 14,C 13,C 0,C 9) 160.06 0.000627 0.09 160.14 243. D(H 15,C 13,C 0,C 9) 37.05 0.000480 0.16 37.21 244. D(H 14,C 13,C 0,C 1) -27.49 -0.000666 0.38 -27.12 245. D(H 15,C 13,C 0,C 1) -150.50 -0.000813 0.45 -150.05 246. D(H 20,C 17,C 3,C 22) 139.66 0.002407 0.23 139.90 247. D(C 18,C 17,C 3,C 22) -101.66 0.001867 0.46 -101.19 248. D(C 18,C 17,C 3,H 24) 98.85 0.001212 -0.18 98.67 249. D(H 19,C 17,C 3,H 24) -138.90 0.000301 -0.20 -139.10 250. D(H 19,C 17,C 3,C 22) 20.59 0.000956 0.44 21.03 251. D(C 17,C 18,C 5,H 6) 173.11 -0.000164 0.61 173.72 252. D(C 17,C 18,C 5,H 7) -68.40 0.000071 0.36 -68.03 253. D(C 17,C 18,C 5,C 4) 53.14 0.002122 0.45 53.58 254. D(C 30,C 18,C 5,H 7) 51.12 0.000033 0.30 51.42 255. D(C 30,C 18,C 17,H 20) -28.61 0.000045 -0.22 -28.83 256. D(C 30,C 18,C 5,C 4) 172.65 0.002085 0.39 173.04 257. D(C 30,C 18,C 17,C 3) -146.77 0.002088 -0.52 -147.30 258. D(C 30,C 18,C 17,H 19) 90.20 0.000785 -0.38 89.82 259. D(C 5,C 18,C 17,H 20) 91.79 0.001348 -0.20 91.59 260. D(C 5,C 18,C 17,H 19) -149.40 0.002088 -0.36 -149.76 261. D(C 5,C 18,C 17,C 3) -26.37 0.003392 -0.50 -26.87 262. D(C 30,C 18,C 5,H 6) -67.37 -0.000202 0.55 -66.82 263. D(H 27,C 22,C 3,H 24) 171.45 0.001909 -0.04 171.41 264. D(H 27,C 22,C 3,C 17) 12.57 0.001327 -0.68 11.88 265. D(C 23,C 22,C 3,H 24) -15.63 0.003714 0.05 -15.57 266. D(C 23,C 22,C 3,C 17) -174.51 0.003132 -0.59 -175.10 267. D(H 26,C 23,C 22,H 27) 2.81 0.000368 -0.70 2.11 268. D(H 26,C 23,C 22,C 3) -170.07 -0.001388 -0.80 -170.87 269. D(C 2,C 23,C 22,H 27) 175.31 0.002906 -0.25 175.05 270. D(C 2,C 23,C 22,C 3) 2.43 0.001150 -0.35 2.08 271. D(H 26,C 23,C 2,H 25) -175.93 -0.000688 0.28 -175.66 272. D(H 26,C 23,C 2,H 8) 2.26 -0.000481 -1.33 0.93 273. D(C 22,C 23,C 2,H 25) 11.77 -0.003327 -0.20 11.56 274. D(C 22,C 23,C 2,H 8) -170.04 -0.003120 -1.81 -171.85 275. D(P 29,Au 28,C 1,C 4) 33.88 0.000488 0.98 34.86 276. D(P 29,Au 28,C 1,C 0) -143.41 -0.002666 0.64 -142.78 277. D(O 46,P 29,Au 28,C 1) -74.62 -0.000564 0.77 -73.86 278. D(O 45,P 29,Au 28,C 1) 41.69 -0.001108 0.68 42.37 279. D(O 44,P 29,Au 28,C 1) 160.64 -0.000219 0.71 161.35 280. D(O 34,C 30,C 18,C 17) -71.09 -0.000329 0.26 -70.82 281. D(O 34,C 30,C 18,C 5) 172.32 0.000316 -0.19 172.13 282. D(O 32,C 30,C 18,C 31) -131.77 -0.000100 -0.03 -131.80 283. D(O 32,C 30,C 18,C 17) 106.12 -0.000346 0.27 106.39 284. D(O 32,C 30,C 18,C 5) -10.47 0.000300 -0.19 -10.65 285. D(O 33,C 31,C 18,C 5) 104.34 -0.000900 0.44 104.78 286. D(O 35,C 31,C 18,C 17) 171.65 0.000574 -0.23 171.42 287. D(O 35,C 31,C 18,C 5) -72.75 -0.000640 0.38 -72.37 288. D(O 33,C 31,C 18,C 30) -133.07 0.000665 0.24 -132.82 289. D(O 33,C 31,C 18,C 17) -11.27 0.000314 -0.16 -11.43 290. D(C 36,O 34,C 30,C 18) 178.42 -0.000025 -0.02 178.41 291. D(C 36,O 34,C 30,O 32) 1.20 0.000008 -0.03 1.18 292. D(C 40,O 35,C 31,O 33) 1.35 0.000143 -0.00 1.35 293. D(C 40,O 35,C 31,C 18) 178.45 -0.000103 0.06 178.52 294. D(H 39,C 36,O 34,C 30) -60.11 -0.000001 -0.02 -60.13 295. D(H 38,C 36,O 34,C 30) 60.65 0.000006 -0.02 60.63 296. D(H 37,C 36,O 34,C 30) -179.77 0.000002 -0.02 -179.78 297. D(H 43,C 40,O 35,C 31) -179.82 -0.000007 0.01 -179.81 298. D(H 42,C 40,O 35,C 31) -60.18 0.000012 0.01 -60.17 299. D(H 41,C 40,O 35,C 31) 60.61 -0.000006 0.01 60.62 300. D(C 72,O 44,P 29,O 46) 32.07 0.000191 0.01 32.07 301. D(C 72,O 44,P 29,O 45) -72.88 0.000779 0.11 -72.76 302. D(C 72,O 44,P 29,Au 28) 161.29 -0.000981 0.15 161.44 303. D(C 50,O 45,P 29,O 46) 91.78 0.000366 0.45 92.23 304. D(C 50,O 45,P 29,O 44) -158.51 0.000586 0.33 -158.18 305. D(C 50,O 45,P 29,Au 28) -32.80 0.001455 0.41 -32.39 306. D(C 61,O 46,P 29,O 45) -160.75 -0.000619 -0.12 -160.87 307. D(C 61,O 46,P 29,O 44) 92.78 -0.000205 -0.08 92.69 308. D(C 61,O 46,P 29,Au 28) -36.26 0.000174 -0.22 -36.48 309. D(H 54,C 48,C 47,H 53) -0.01 -0.000071 -0.00 -0.01 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000128 -0.01 178.97 311. D(C 49,C 48,C 47,H 53) -179.32 -0.000079 0.01 -179.32 312. D(C 49,C 48,C 47,C 52) -0.33 -0.000136 -0.01 -0.33 313. D(H 55,C 49,C 48,H 54) -0.33 -0.000249 0.01 -0.32 314. D(H 55,C 49,C 48,C 47) 178.99 -0.000241 -0.00 178.99 315. D(C 50,C 49,C 48,H 54) -179.39 0.000030 0.00 -179.38 316. D(C 50,C 49,C 48,C 47) -0.07 0.000038 -0.00 -0.07 317. D(C 51,C 50,C 49,H 55) -178.66 0.000440 0.02 -178.64 318. D(C 51,C 50,C 49,C 48) 0.42 0.000172 0.02 0.44 319. D(O 45,C 50,C 49,H 55) -0.28 0.000432 0.06 -0.22 320. D(O 45,C 50,C 49,C 48) 178.80 0.000164 0.06 178.86 321. D(C 51,C 50,O 45,P 29) -78.42 0.001955 0.00 -78.41 322. D(C 49,C 50,O 45,P 29) 103.17 0.001965 -0.04 103.13 323. D(H 56,C 51,C 50,C 49) 178.33 -0.000063 0.02 178.35 324. D(H 56,C 51,C 50,O 45) -0.03 -0.000048 -0.02 -0.05 325. D(C 52,C 51,C 50,C 49) -0.37 -0.000276 -0.02 -0.39 326. D(C 52,C 51,C 50,O 45) -178.73 -0.000262 -0.06 -178.79 327. D(H 57,C 52,C 51,H 56) 0.31 -0.000001 -0.02 0.29 328. D(H 57,C 52,C 51,C 50) 178.99 0.000215 0.02 179.01 329. D(C 47,C 52,C 51,H 56) -178.71 -0.000045 -0.03 -178.74 330. D(C 47,C 52,C 51,C 50) -0.03 0.000172 0.01 -0.02 331. D(H 57,C 52,C 47,H 53) 0.36 -0.000072 -0.02 0.34 332. D(H 57,C 52,C 47,C 48) -178.64 -0.000015 -0.01 -178.64 333. D(C 51,C 52,C 47,H 53) 179.37 -0.000028 -0.01 179.37 334. D(C 51,C 52,C 47,C 48) 0.38 0.000029 0.00 0.38 335. D(H 65,C 59,C 58,H 64) -0.04 0.000028 0.01 -0.03 336. D(H 65,C 59,C 58,C 63) 179.48 0.000049 0.01 179.49 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000006 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.31 0.000015 -0.00 -0.31 339. D(H 66,C 60,C 59,H 65) -0.37 0.000003 -0.03 -0.39 340. D(H 66,C 60,C 59,C 58) 179.43 0.000037 -0.02 179.41 341. D(C 61,C 60,C 59,H 65) -179.92 -0.000046 -0.01 -179.93 342. D(C 61,C 60,C 59,C 58) -0.13 -0.000012 -0.00 -0.13 343. D(C 62,C 61,C 60,H 66) -178.99 -0.000053 0.03 -178.96 344. D(C 62,C 61,C 60,C 59) 0.57 -0.000006 0.01 0.58 345. D(O 46,C 61,C 60,H 66) -0.02 -0.000012 -0.00 -0.02 346. D(O 46,C 61,C 60,C 59) 179.53 0.000034 -0.02 179.51 347. D(C 62,C 61,O 46,P 29) -83.15 -0.000074 0.01 -83.14 348. D(C 60,C 61,O 46,P 29) 97.85 -0.000116 0.04 97.89 349. D(C 63,C 62,C 61,O 46) -179.51 -0.000032 0.02 -179.49 350. D(H 67,C 62,C 61,C 60) 178.62 0.000024 -0.01 178.61 351. D(H 67,C 62,C 61,O 46) -0.34 -0.000028 0.02 -0.31 352. D(C 63,C 62,C 61,C 60) -0.56 0.000019 -0.01 -0.57 353. D(H 68,C 63,C 62,H 67) 0.67 -0.000003 0.00 0.67 354. D(H 68,C 63,C 62,C 61) 179.83 0.000002 0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.06 -0.000019 0.00 -179.06 356. D(C 58,C 63,C 62,C 61) 0.11 -0.000014 0.00 0.11 357. D(H 68,C 63,C 58,H 64) 0.11 0.000005 0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000017 0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.84 0.000021 0.00 179.84 360. D(C 62,C 63,C 58,C 59) 0.32 -0.000001 0.00 0.32 361. D(H 76,C 70,C 69,H 75) 0.09 0.000001 -0.01 0.08 362. D(H 76,C 70,C 69,C 74) -179.66 0.000008 0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.91 -0.000008 -0.01 -179.92 364. D(C 71,C 70,C 69,C 74) 0.35 -0.000001 -0.00 0.34 365. D(H 77,C 71,C 70,H 76) 0.11 -0.000001 -0.00 0.11 366. D(H 77,C 71,C 70,C 69) -179.90 0.000009 0.00 -179.89 367. D(C 72,C 71,C 70,H 76) 179.97 -0.000007 -0.00 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 0.000002 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.37 -0.000008 0.00 179.37 370. D(C 73,C 72,C 71,C 70) -0.50 -0.000002 0.00 -0.49 371. D(O 44,C 72,C 71,H 77) 0.43 0.000012 0.02 0.44 372. D(O 44,C 72,C 71,C 70) -179.44 0.000018 0.02 -179.42 373. D(C 73,C 72,O 44,P 29) 38.50 -0.000007 0.07 38.57 374. D(C 71,C 72,O 44,P 29) -142.56 -0.000032 0.06 -142.50 375. D(H 78,C 73,C 72,C 71) -179.01 0.000006 0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.14 -0.000020 -0.01 -0.15 377. D(C 74,C 73,C 72,C 71) 0.69 0.000000 -0.01 0.68 378. D(C 74,C 73,C 72,O 44) 179.56 -0.000025 -0.02 179.54 379. D(H 79,C 74,C 73,H 78) -0.41 0.000003 0.01 -0.40 380. D(H 79,C 74,C 73,C 72) 179.89 0.000008 0.01 179.90 381. D(C 69,C 74,C 73,H 78) 179.34 -0.000006 -0.00 179.34 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000001 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.14 -0.000002 -0.00 -0.14 384. D(H 79,C 74,C 69,C 70) 179.61 -0.000009 -0.01 179.60 385. D(C 73,C 74,C 69,H 75) -179.89 0.000007 0.01 -179.88 386. D(C 73,C 74,C 69,C 70) -0.15 0.000000 0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.055 %) Internal coordinates : 0.000 s ( 0.112 %) B/P matrices and projection : 0.037 s (44.345 %) Hessian update/contruction : 0.015 s (17.439 %) Making the step : 0.025 s (29.489 %) Converting the step to Cartesian: 0.004 s ( 4.303 %) Storing new data : 0.000 s ( 0.099 %) Checking convergence : 0.000 s ( 0.226 %) Final printing : 0.003 s ( 3.931 %) Total time : 0.084 s Time for energy+gradient : 1.939 s Time for complete geometry iter : 2.309 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.479212 -0.619716 -3.601202 C -0.334292 -0.645277 -2.236706 C 2.261092 -0.391709 -3.472504 C 1.784402 -2.002864 -1.026408 C -0.208640 -1.908917 -1.584376 C -0.616107 -2.115709 -0.149321 H -1.686625 -2.336767 -0.120017 H -0.458231 -1.207872 0.434537 H 2.303007 0.125990 -4.422835 C -0.650023 0.676055 -4.330749 H -1.688925 0.761433 -4.666094 H -0.033595 0.700635 -5.232535 H -0.420770 1.538598 -3.707921 C -0.649889 -1.823140 -4.486911 H -0.213710 -2.740428 -4.100885 H -0.229413 -1.630687 -5.473697 H -1.720435 -1.999911 -4.633836 C 1.688541 -2.880669 0.202557 C 0.208951 -3.252332 0.456608 H 2.290165 -3.780902 0.095146 H 2.066848 -2.318218 1.057039 H -0.320815 -2.807678 -2.185417 C 2.176632 -2.502839 -2.245951 C 2.387518 -1.732013 -3.428002 H 1.858012 -0.936212 -0.844383 H 2.169585 0.217537 -2.584356 H 2.546272 -2.281810 -4.348080 H 2.223591 -3.584632 -2.338603 Au -0.211819 1.053751 -1.044039 P 0.057207 2.828085 0.382485 C -0.043307 -3.386335 1.949761 C -0.144258 -4.561946 -0.243599 O -0.647825 -2.588773 2.621227 O 0.550669 -5.119080 -1.057867 O 0.549071 -4.479924 2.425504 O -1.353638 -4.978188 0.119847 C 0.415325 -4.704464 3.843928 H 0.956177 -5.622957 4.043791 H -0.635391 -4.808670 4.106114 H 0.847169 -3.872328 4.395951 C -1.819373 -6.194544 -0.501247 H -1.148166 -7.015687 -0.259039 H -1.865899 -6.068462 -1.580893 H -2.807340 -6.368532 -0.089376 O -0.427666 4.226204 -0.183703 O 1.574665 3.134598 0.812486 O -0.621767 2.661435 1.827142 C 4.266794 -0.019754 1.126028 C 4.285574 0.810310 0.010654 C 3.381630 1.858129 -0.096592 C 2.465904 2.056969 0.923206 C 2.433567 1.248394 2.045584 C 3.345512 0.203196 2.140402 H 4.980666 -0.828952 1.210954 H 5.013444 0.649465 -0.774377 H 3.385294 2.528793 -0.946474 H 1.720877 1.450760 2.834820 H 3.341031 -0.426716 3.021324 C -4.257286 0.660450 2.099673 C -3.070308 -0.012975 2.358224 C -1.855956 0.651863 2.265445 C -1.856682 1.988776 1.909691 C -3.025021 2.682650 1.656368 C -4.233295 2.004355 1.753310 H -5.202730 0.139512 2.175660 H -3.078115 -1.058642 2.637081 H -0.925857 0.138415 2.474271 H -2.986713 3.734594 1.402225 H -5.157669 2.533291 1.560825 C -1.432586 7.750775 1.772256 C -2.147438 7.316264 0.664205 C -1.799060 6.134502 0.027805 C -0.731218 5.402286 0.515780 C 0.003307 5.819083 1.611333 C -0.361736 7.002941 2.239309 H -1.706914 8.672495 2.268103 H -2.980482 7.897884 0.291416 H -2.339073 5.775284 -0.838316 H 0.844112 5.240554 1.967470 H 0.202661 7.340917 3.098767 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.905579 -1.171093 -6.805286 1 C 6.0000 0 12.011 -0.631721 -1.219398 -4.226763 2 C 6.0000 0 12.011 4.272846 -0.740223 -6.562082 3 C 6.0000 0 12.011 3.372030 -3.784865 -1.939629 4 C 6.0000 0 12.011 -0.394273 -3.607330 -2.994037 5 C 6.0000 0 12.011 -1.164274 -3.998110 -0.282176 6 H 1.0000 0 1.008 -3.187259 -4.415850 -0.226799 7 H 1.0000 0 1.008 -0.865930 -2.282548 0.821157 8 H 1.0000 0 1.008 4.352053 0.238086 -8.357947 9 C 6.0000 0 12.011 -1.228365 1.277560 -8.183930 10 H 1.0000 0 1.008 -3.191605 1.438900 -8.817640 11 H 1.0000 0 1.008 -0.063485 1.324009 -9.888058 12 H 1.0000 0 1.008 -0.795141 2.907529 -7.006955 13 C 6.0000 0 12.011 -1.228112 -3.445234 -8.479034 14 H 1.0000 0 1.008 -0.403853 -5.178658 -7.749549 15 H 1.0000 0 1.008 -0.433527 -3.081552 -10.343788 16 H 1.0000 0 1.008 -3.251152 -3.779285 -8.756681 17 C 6.0000 0 12.011 3.190879 -5.443675 0.382777 18 C 6.0000 0 12.011 0.394860 -6.146017 0.862864 19 H 1.0000 0 1.008 4.327784 -7.144869 0.179800 20 H 1.0000 0 1.008 3.905777 -4.380797 1.997514 21 H 1.0000 0 1.008 -0.606252 -5.305742 -4.129840 22 C 6.0000 0 12.011 4.113238 -4.729680 -4.244232 23 C 6.0000 0 12.011 4.511755 -3.273030 -6.477985 24 H 1.0000 0 1.008 3.511135 -1.769185 -1.595652 25 H 1.0000 0 1.008 4.099921 0.411085 -4.883726 26 H 1.0000 0 1.008 4.811756 -4.311997 -8.216680 27 H 1.0000 0 1.008 4.201978 -6.773973 -4.419318 28 Au 79.0000 0 196.966 -0.400280 1.991300 -1.972948 29 P 15.0000 0 30.974 0.108106 5.344306 0.722792 30 C 6.0000 0 12.011 -0.081839 -6.399245 3.684515 31 C 6.0000 0 12.011 -0.272607 -8.620829 -0.460336 32 O 8.0000 0 15.999 -1.224212 -4.892071 4.953401 33 O 8.0000 0 15.999 1.040613 -9.673658 -1.999079 34 O 8.0000 0 15.999 1.037594 -8.465830 4.583538 35 O 8.0000 0 15.999 -2.558006 -9.407412 0.226478 36 C 6.0000 0 12.011 0.784850 -8.890149 7.263972 37 H 1.0000 0 1.008 1.806913 -10.625849 7.641658 38 H 1.0000 0 1.008 -1.200714 -9.087069 7.759431 39 H 1.0000 0 1.008 1.600918 -7.317640 8.307144 40 C 6.0000 0 12.011 -3.438117 -11.705992 -0.947219 41 H 1.0000 0 1.008 -2.169720 -13.257728 -0.489513 42 H 1.0000 0 1.008 -3.526038 -11.467731 -2.987455 43 H 1.0000 0 1.008 -5.305105 -12.034781 -0.168896 44 O 8.0000 0 15.999 -0.808171 7.986368 -0.347148 45 O 8.0000 0 15.999 2.975685 5.923532 1.535377 46 O 8.0000 0 15.999 -1.174970 5.029383 3.452798 47 C 6.0000 0 12.011 8.063072 -0.037330 2.127884 48 C 6.0000 0 12.011 8.098561 1.531264 0.020133 49 C 6.0000 0 12.011 6.390354 3.511355 -0.182532 50 C 6.0000 0 12.011 4.659884 3.887108 1.744607 51 C 6.0000 0 12.011 4.598775 2.359122 3.865594 52 C 6.0000 0 12.011 6.322102 0.383985 4.044773 53 H 1.0000 0 1.008 9.412095 -1.566492 2.288372 54 H 1.0000 0 1.008 9.474035 1.227311 -1.463361 55 H 1.0000 0 1.008 6.397278 4.778727 -1.788576 56 H 1.0000 0 1.008 3.251986 2.741540 5.357033 57 H 1.0000 0 1.008 6.313634 -0.806376 5.709474 58 C 6.0000 0 12.011 -8.045105 1.248070 3.967807 59 C 6.0000 0 12.011 -5.802041 -0.024519 4.456398 60 C 6.0000 0 12.011 -3.507248 1.231842 4.281070 61 C 6.0000 0 12.011 -3.508620 3.758241 3.608792 62 C 6.0000 0 12.011 -5.716461 5.069474 3.130081 63 C 6.0000 0 12.011 -7.999768 3.787682 3.313275 64 H 1.0000 0 1.008 -9.831736 0.263639 4.111401 65 H 1.0000 0 1.008 -5.816794 -2.000544 4.983361 66 H 1.0000 0 1.008 -1.749616 0.261566 4.675694 67 H 1.0000 0 1.008 -5.644070 7.057360 2.649821 68 H 1.0000 0 1.008 -9.746583 4.787227 2.949532 69 C 6.0000 0 12.011 -2.707195 14.646842 3.349078 70 C 6.0000 0 12.011 -4.058070 13.825736 1.255165 71 C 6.0000 0 12.011 -3.399731 11.592528 0.052543 72 C 6.0000 0 12.011 -1.381802 10.208841 0.974683 73 C 6.0000 0 12.011 0.006249 10.996474 3.044977 74 C 6.0000 0 12.011 -0.683582 13.233640 4.231680 75 H 1.0000 0 1.008 -3.225600 16.388641 4.286093 76 H 1.0000 0 1.008 -5.632295 14.924838 0.550696 77 H 1.0000 0 1.008 -4.420207 10.913705 -1.584188 78 H 1.0000 0 1.008 1.595141 9.903213 3.717979 79 H 1.0000 0 1.008 0.382975 13.872323 5.855820 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.372408118986 0.00000000 0.00000000 C 1 2 0 2.752783468586 81.36982995 0.00000000 C 2 1 3 2.792262504740 121.34075008 321.11256748 C 2 1 3 1.427622878439 118.69063560 267.59632181 C 5 2 1 1.506046608819 122.21643216 206.28700709 H 6 5 2 1.093495858152 108.55180638 85.38023083 H 6 5 2 1.090863187554 110.88971433 327.87672665 H 3 1 2 1.083004106107 92.12590497 206.67792969 C 1 2 3 1.496809251573 120.84821224 270.82760497 H 10 1 2 1.095017532789 108.96743221 252.84708465 H 10 1 2 1.092613794879 110.93865722 136.14378815 H 10 1 2 1.088325090837 112.52738004 12.92838752 C 1 2 3 1.503941558982 125.63430960 98.54227035 H 14 1 2 1.086594124476 114.88020360 332.91214624 H 14 1 2 1.089763291809 110.37570979 209.97628158 H 14 1 2 1.094945211013 108.61251079 93.55024615 C 4 2 1 1.513301923966 125.87107964 222.92769107 C 6 5 2 1.529635217456 109.48444834 207.35953858 H 18 4 2 1.088075310250 111.39068398 138.52300902 H 18 4 2 1.090690845472 108.36885242 257.42934404 H 5 2 1 1.087016305149 118.04133573 354.69224004 C 4 2 1 1.375174612268 90.50380068 354.01376424 C 3 1 2 1.346988542183 90.71967158 86.55489340 H 4 2 1 1.084572872689 69.27284361 115.17447954 H 3 1 2 1.080907637775 90.04729877 323.75556564 H 24 3 1 1.083523350591 119.37969659 93.81427760 H 23 4 2 1.086768431391 116.73325579 237.80387529 Au 2 1 3 2.079459374735 124.14169467 85.16985917 P 29 2 1 2.292511412096 174.98859158 217.25449350 C 19 6 5 1.520229355496 111.41176038 172.99814969 C 19 6 5 1.526478188530 109.32883932 294.37087252 O 31 19 6 1.205161305686 124.89923348 349.38054329 O 32 19 6 1.206794057481 124.91351071 104.74382010 O 31 19 6 1.331608625999 110.45546866 172.16664072 O 32 19 6 1.329643545190 110.71068656 287.59107735 C 35 31 19 1.442301592599 115.97357976 178.40465913 H 37 35 31 1.084479544605 105.47686547 180.21583631 H 37 35 31 1.087935220181 109.96673693 60.62834381 H 37 35 31 1.087965446095 110.06638180 299.87031114 C 36 32 19 1.442978912887 116.09092052 178.51804517 H 41 36 32 1.087869020825 109.95614205 60.62087155 H 41 36 32 1.087978958929 110.07462071 299.82920958 H 41 36 32 1.084429928286 105.41543884 180.19091245 O 30 29 2 1.584426722747 115.13099754 161.35392791 O 30 29 2 1.606713382989 115.15154925 42.39243063 O 30 29 2 1.604933737569 115.47397645 286.15587563 C 21 18 4 3.182366653996 128.99195011 330.72400920 C 48 21 18 1.390474221079 115.03077119 34.24846090 C 49 48 21 1.387999141213 120.25440680 81.19346278 C 50 49 48 1.384947099985 118.82265742 359.92732566 C 51 50 49 1.383680550577 121.92729215 0.43949299 C 48 21 18 1.388316178799 70.91844697 149.17353570 H 48 21 18 1.082416772761 85.27791777 273.21900897 H 49 48 21 1.082561240070 120.13738812 260.49973445 H 50 49 48 1.082636821259 121.74226768 178.98918753 H 52 51 50 1.082484522126 119.83811177 178.34746820 H 53 48 21 1.082973959485 120.24311409 72.85569970 C 47 30 29 4.158751292421 118.60551491 323.86639701 C 59 47 30 1.388980985550 59.89580062 97.30028395 C 60 59 47 1.387540663239 120.20857399 359.87665235 C 61 60 59 1.383436820972 118.67039463 359.86943450 C 62 61 60 1.382262726676 122.18632841 0.57685022 C 59 47 30 1.388028745978 60.17729644 277.11639614 H 59 47 30 1.082134578102 179.72954269 167.02052693 H 60 59 47 1.082239308223 120.68038265 179.67377762 H 61 60 59 1.082737377197 120.77643547 179.40653784 H 63 62 61 1.082886191523 120.04968498 178.61423729 H 64 59 47 1.082262515954 120.18631059 180.40946472 C 45 30 29 4.154303603432 130.87650769 160.01000071 C 70 45 30 1.388377063703 58.88646750 218.76298278 C 71 70 45 1.386699095371 120.24023801 0.21757601 C 72 71 70 1.383671345969 118.88223299 359.96735823 C 73 72 71 1.383286786295 121.98237976 359.50879385 C 70 45 30 1.387123858729 60.94719543 38.88691017 H 70 45 30 1.081983912476 178.99917559 211.94896890 H 71 70 45 1.082227218553 120.20199426 180.21735052 H 72 71 70 1.082043166940 121.66086288 180.10896582 H 74 73 72 1.080963828003 120.84380147 180.98842680 H 75 70 45 1.082331087180 120.10508015 179.71767951 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.593475488853 0.00000000 0.00000000 C 1 2 0 5.202006861613 81.36982995 0.00000000 C 2 1 3 5.276611427975 121.34075008 321.11256748 C 2 1 3 2.697816262769 118.69063560 267.59632181 C 5 2 1 2.846015635590 122.21643216 206.28700709 H 6 5 2 2.066407700485 108.55180638 85.38023083 H 6 5 2 2.061432674053 110.88971433 327.87672665 H 3 1 2 2.046581162454 92.12590497 206.67792969 C 1 2 3 2.828559560192 120.84821224 270.82760497 H 10 1 2 2.069283248814 108.96743221 252.84708465 H 10 1 2 2.064740842466 110.93865722 136.14378815 H 10 1 2 2.056636366357 112.52738004 12.92838752 C 1 2 3 2.842037667899 125.63430960 98.54227035 H 14 1 2 2.053365313988 114.88020360 332.91214624 H 14 1 2 2.059354172319 110.37570979 209.97628158 H 14 1 2 2.069146580463 108.61251079 93.55024615 C 4 2 1 2.859726194232 125.87107964 222.92769107 C 6 5 2 2.890591645794 109.48444834 207.35953858 H 18 4 2 2.056164349453 111.39068398 138.52300902 H 18 4 2 2.061106994718 108.36885242 257.42934404 H 5 2 1 2.054163119838 118.04133573 354.69224004 C 4 2 1 2.598703403507 90.50380068 354.01376424 C 3 1 2 2.545439450255 90.71967158 86.55489340 H 4 2 1 2.049545701663 69.27284361 115.17447954 H 3 1 2 2.042619411459 90.04729877 323.75556564 H 24 3 1 2.047562392325 119.37969659 93.81427760 H 23 4 2 2.053694706320 116.73325579 237.80387529 Au 2 1 3 3.929608724864 124.14169467 85.16985917 P 29 2 1 4.332218727750 174.98859158 217.25449350 C 19 6 5 2.872817142636 111.41176038 172.99814969 C 19 6 5 2.884625725726 109.32883932 294.37087252 O 31 19 6 2.277424814946 124.89923348 349.38054329 O 32 19 6 2.280510268683 124.91351071 104.74382010 O 31 19 6 2.516375620704 110.45546866 172.16664072 O 32 19 6 2.512662156146 110.71068656 287.59107735 C 35 31 19 2.725555012530 115.97357976 178.40465913 H 37 35 31 2.049369337144 105.47686547 180.21583631 H 37 35 31 2.055899617589 109.96673693 60.62834381 H 37 35 31 2.055956736289 110.06638180 299.87031114 C 36 32 19 2.726834962380 116.09092052 178.51804517 H 41 36 32 2.055774518936 109.95614205 60.62087155 H 41 36 32 2.055982271844 110.07462071 299.82920958 H 41 36 32 2.049275575889 105.41543884 180.19091245 O 30 29 2 2.994132585259 115.13099754 161.35392791 O 30 29 2 3.036248269555 115.15154925 42.39243063 O 30 29 2 3.032885227096 115.47397645 286.15587563 C 21 18 4 6.013801433776 128.99195011 330.72400920 C 48 21 18 2.627615474116 115.03077119 34.24846090 C 49 48 21 2.622938251011 120.25440680 81.19346278 C 50 49 48 2.617170728939 118.82265742 359.92732566 C 51 50 49 2.614777297423 121.92729215 0.43949299 C 48 21 18 2.623537365223 70.91844697 149.17353570 H 48 21 18 2.045471263281 85.27791777 273.21900897 H 49 48 21 2.045744266930 120.13738812 260.49973445 H 50 49 48 2.045887094679 121.74226768 178.98918753 H 52 51 50 2.045599291027 119.83811177 178.34746820 H 53 48 21 2.046524193595 120.24311409 72.85569970 C 47 30 29 7.858901001767 118.60551491 323.86639701 C 59 47 30 2.624793667914 59.89580062 97.30028395 C 60 59 47 2.622071853202 120.20857399 359.87665235 C 61 60 59 2.614316715220 118.67039463 359.86943450 C 62 61 60 2.612097998545 122.18632841 0.57685022 C 59 47 30 2.622994195909 60.17729644 277.11639614 H 59 47 30 2.044937992660 179.72954269 167.02052693 H 60 59 47 2.045135903906 120.68038265 179.67377762 H 61 60 59 2.046077117863 120.77643547 179.40653784 H 63 62 61 2.046358336183 120.04968498 178.61423729 H 64 59 47 2.045179760162 120.18631059 180.40946472 C 45 30 29 7.850496087648 130.87650769 160.01000071 C 70 45 30 2.623652421017 58.88646750 218.76298278 C 71 70 45 2.620481520407 120.24023801 0.21757601 C 72 71 70 2.614759903235 118.88223299 359.96735823 C 73 72 71 2.614033190769 121.98237976 359.50879385 C 70 45 30 2.621284206827 60.94719543 38.88691017 H 70 45 30 2.044653275888 178.99917559 211.94896890 H 71 70 45 2.045113057741 120.20199426 180.21735052 H 72 71 70 2.044765250598 121.66086288 180.10896582 H 74 73 72 2.042725595601 120.84380147 180.98842680 H 75 70 45 2.045309341000 120.10508015 179.71767951 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.885 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.429888569 Eh Current gradient norm .... 0.011494444 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.133 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.043840372 0.000077639 0.000267507 0.000680352 0.001226953 WARNING! Eigenvalue 2 too small, replaced by 0.000100000 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04384037 and components: 1. 0.02658283 2. -0.14905930 3. -0.04708705 4. 0.00828069 5. 0.00204416 6. 0.00731073 7. -0.03693865 8. 0.00243070 9. 0.08119911 10. -0.00179914 11. -0.00348555 12. -0.02721725 13. 0.00275913 14. -0.00397931 15. 0.00198240 16. -0.04913858 17. 0.04726583 18. 0.03215860 19. 0.00119777 20. 0.00107440 21. 0.00120389 22. -0.15480134 23. 0.16128905 24. -0.09409217 25. 0.00557503 26. 0.00619437 27. 0.00608490 28. 0.00139559 29. 0.00872581 30. -0.00623544 31. 0.00185052 32. 0.00066506 33. 0.00100361 34. -0.00187488 35. -0.00017232 36. 0.00379166 37. -0.00013971 38. -0.00000760 39. -0.00003624 40. -0.00000462 41. -0.00028483 42. -0.00007589 43. 0.00015254 44. 0.00017884 45. 0.00347565 46. 0.00098073 47. 0.00533604 48. 0.00040751 49. -0.00052792 50. -0.00156919 51. -0.00471956 52. 0.00040917 53. -0.00029546 54. -0.00001471 55. 0.00008107 56. 0.00008593 57. -0.00000250 58. -0.01574253 59. -0.00007920 60. 0.00026413 61. 0.00136996 62. 0.00001772 63. 0.00014688 64. 0.00213894 65. -0.00279114 66. 0.00012962 67. 0.00011216 68. -0.00042270 69. -0.00000410 70. 0.00078074 71. 0.00112135 72. 0.00125429 73. 0.00009267 74. 0.00003007 75. -0.00038628 76. -0.00051928 77. 0.00031446 78. -0.00269731 79. 0.00046638 80. -0.00080616 81. -0.00055527 82. 0.00959776 83. -0.00192803 84. 0.00002031 85. 0.00001115 86. -0.00045808 87. 0.00009048 88. 0.00629417 89. 0.00335897 90. 0.01191542 91. 0.02884513 92. 0.05341337 93. -0.08583080 94. 0.01965949 95. 0.00446282 96. 0.02609254 97. 0.09011122 98. 0.00776163 99. 0.00891551 100. 0.07626272 101. 0.03098258 102. 0.04288870 103. -0.07823051 104. -0.04485230 105. -0.00265403 106. 0.10784570 107. -0.00467798 108. 0.01941402 109. 0.02296872 110. 0.00876103 111. -0.01062634 112. 0.00088833 113. 0.00625021 114. -0.02517051 115. 0.01294688 116. 0.00526240 117. -0.00921875 118. 0.00614414 119. 0.00610274 120. -0.02204329 121. -0.01654239 122. -0.01561333 123. -0.00097303 124. -0.00473798 125. 0.07097373 126. -0.03438999 127. 0.01017005 128. -0.01599803 129. 0.12007911 130. -0.05953301 131. -0.04072910 132. -0.01206211 133. -0.03747255 134. 0.01732842 135. 0.02511200 136. -0.04903761 137. -0.02079359 138. 0.07870743 139. -0.00130361 140. -0.01281383 141. 0.00211255 142. -0.02430295 143. -0.00774809 144. 0.03559016 145. 0.00573821 146. -0.00013581 147. 0.00065670 148. -0.00069439 149. -0.00313422 150. -0.00253719 151. 0.00558922 152. -0.00064660 153. -0.00117724 154. 0.00021316 155. -0.00003669 156. -0.00001388 157. -0.00004302 158. -0.00002150 159. -0.00009865 160. 0.00010449 161. 0.00014026 162. 0.00032977 163. -0.00083660 164. 0.00023215 165. 0.00008450 166. -0.00943346 167. 0.01813665 168. 0.00657074 169. 0.00071235 170. -0.00083177 171. 0.00008634 172. 0.00027908 173. -0.00031224 174. 0.00001418 175. -0.00256523 176. 0.00251451 177. -0.00005709 178. 0.00039668 179. 0.00190109 180. -0.00245412 181. -0.00014417 182. 0.00013927 183. -0.00000036 184. -0.00042410 185. 0.00087228 186. -0.00047401 187. 0.00030700 188. 0.00044687 189. -0.00075406 190. 0.00133859 191. -0.00268072 192. 0.00133877 193. 0.00374537 194. -0.00318152 195. -0.00056093 196. -0.00132256 197. -0.00013407 198. 0.00143389 199. -0.00012113 200. -0.00113132 201. 0.00125708 202. -0.00004140 203. -0.00000878 204. 0.00004832 205. -0.00118953 206. 0.00001896 207. 0.00117552 208. -0.00082093 209. 0.00063730 210. 0.00018376 211. 0.00020308 212. -0.00067163 213. 0.00047429 214. -0.00008969 215. 0.00077323 216. -0.00059918 217. -0.00006736 218. 0.00015242 219. -0.00007339 220. -0.00041749 221. 0.00036165 222. 0.00006247 223. 0.01422983 224. -0.06530567 225. -0.01337992 226. 0.06615558 227. -0.28375893 228. 0.10002415 229. -0.33042844 230. 0.05335464 231. 0.19637389 232. -0.13164536 233. 0.23599821 234. -0.17126968 235. 0.15898278 236. 0.06500281 237. -0.00630604 238. 0.05755428 239. -0.01375457 240. -0.00561171 241. 0.00267957 242. -0.05370613 243. -0.07638900 244. 0.02222829 245. -0.00045458 246. 0.10246168 247. 0.13313450 248. -0.19241189 249. -0.19031896 250. 0.13522743 251. 0.07996971 252. 0.04705361 253. 0.13546676 254. 0.02601026 255. 0.04628797 256. 0.11442342 257. 0.02392761 258. 0.00537740 259. 0.03542240 260. -0.00548818 261. 0.01306203 262. 0.05892637 263. 0.16170564 264. -0.17522159 265. 0.19614287 266. -0.14078437 267. -0.04254635 268. -0.08161415 269. 0.01463705 270. -0.02443075 271. -0.16979133 272. 0.04908307 273. -0.22527842 274. -0.00640402 275. 0.01261993 276. 0.06891284 277. 0.02929260 278. 0.02101073 279. 0.04316016 280. 0.04307634 281. -0.04294377 282. -0.00722336 283. 0.03915853 284. -0.04686158 285. 0.06019002 286. -0.06701695 287. 0.06236096 288. 0.00604673 289. -0.06918789 290. -0.00565142 291. -0.00178122 292. 0.00189960 293. 0.00003487 294. 0.00005745 295. -0.00008269 296. 0.00014296 297. -0.00100975 298. -0.00057309 299. -0.00140976 300. -0.00487686 301. 0.01125426 302. -0.03143414 303. 0.00159883 304. -0.00216283 305. 0.02099448 306. -0.00144673 307. 0.01099394 308. 0.02030756 309. -0.00059084 310. -0.00289843 311. 0.00129966 312. -0.00100793 313. -0.00871756 314. -0.01060217 315. -0.00073456 316. -0.00261917 317. 0.01308230 318. 0.00532754 319. 0.00558231 320. -0.00217245 321. 0.03805082 322. 0.04540481 323. -0.00470292 324. 0.00297775 325. -0.00425437 326. 0.00342630 327. -0.00110832 328. -0.00156166 329. 0.00092773 330. 0.00047439 331. 0.00183940 332. 0.00416162 333. -0.00022510 334. 0.00209712 335. -0.00105538 336. -0.00108200 337. -0.00005361 338. -0.00008024 339. 0.00232837 340. 0.00133315 341. 0.00191156 342. 0.00091635 343. -0.00144698 344. -0.00106569 345. -0.00287297 346. -0.00249168 347. 0.00139321 348. 0.00279194 349. 0.00175983 350. 0.00065939 351. 0.00208083 352. 0.00033839 353. -0.00019690 354. 0.00011952 355. 0.00021753 356. 0.00053395 357. -0.00026681 358. -0.00024090 359. -0.00068432 360. -0.00065841 361. 0.00103532 362. -0.00018090 363. 0.00268516 364. 0.00146894 365. -0.00075028 366. -0.00238946 367. 0.00160400 368. -0.00003518 369. 0.00089693 370. -0.00140666 371. -0.00400477 372. -0.00630836 373. -0.00271518 374. 0.00218620 375. -0.00102673 376. 0.00417288 377. 0.00136980 378. 0.00656940 379. 0.00081612 380. -0.00157739 381. 0.00249914 382. 0.00010562 383. -0.00102718 384. 0.00019134 385. -0.00272594 386. -0.00150742 Lambda that maximizes along the TS mode: 0.00007096 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00015873 step = 0.00015873 In cycle 2: lambdaN = -0.00053408 step = 0.00037535 In cycle 3: lambdaN = -0.00098506 step = 0.00045098 In cycle 4: lambdaN = -0.00110562 step = 0.00012056 In cycle 5: lambdaN = -0.00110886 step = 0.00000325 In cycle 6: lambdaN = -0.00110886 step = 0.00000000 Lambda that minimizes along all other modes: -0.00110886 Calculated stepsize too large ( 0.3612 > 0.1333). Scaled with 0.3691. The final length of the internal step .... 0.1333 Converting the step to Cartesian space: Initial RMS(Int)= 0.0067864880 Transforming coordinates: Iter 0: RMS(Cart)= 0.0318962136 RMS(Int)= 0.0067700434 done Storing new coordinates .... done The predicted energy change is .... 0.088084904 Previously predicted energy change .... 0.026113665 Actually observed energy change .... -0.000915573 Ratio of predicted to observed change .... 0.035061073 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0009155731 0.0000050000 NO RMS gradient 0.0005274849 0.0001000000 NO MAX gradient 0.0043766936 0.0003000000 NO RMS step 0.0067864880 0.0020000000 NO MAX step 0.0369126966 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0195 Max(Angles) 0.46 Max(Dihed) 2.11 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3724 -0.000614 -0.0005 1.3719 2. B(C 4,C 1) 1.4276 0.000292 -0.0001 1.4275 3. B(C 5,C 4) 1.5060 0.000914 -0.0006 1.5055 4. B(H 6,C 5) 1.0935 0.000107 0.0001 1.0936 5. B(H 7,C 5) 1.0909 -0.000044 -0.0000 1.0909 6. B(H 8,C 2) 1.0830 -0.000163 -0.0006 1.0824 7. B(C 9,C 0) 1.4968 0.000009 -0.0009 1.4959 8. B(H 10,C 9) 1.0950 0.000136 -0.0002 1.0948 9. B(H 11,H 8) 2.5388 -0.002574 0.0195 2.5583 10. B(H 11,C 9) 1.0926 0.000038 0.0002 1.0928 11. B(H 12,C 9) 1.0883 0.000067 -0.0003 1.0880 12. B(C 13,C 0) 1.5039 -0.000566 0.0003 1.5043 13. B(H 14,C 13) 1.0866 0.000221 0.0001 1.0867 14. B(H 15,C 13) 1.0898 -0.000002 0.0000 1.0898 15. B(H 16,C 13) 1.0949 0.000021 -0.0001 1.0948 16. B(C 17,C 3) 1.5133 -0.000881 -0.0002 1.5131 17. B(C 18,C 17) 1.5466 -0.000930 -0.0004 1.5462 18. B(C 18,C 5) 1.5296 -0.000275 -0.0001 1.5296 19. B(H 19,C 17) 1.0881 0.000041 -0.0001 1.0880 20. B(H 20,C 17) 1.0907 0.000057 0.0001 1.0908 21. B(H 21,C 4) 1.0870 0.000232 -0.0002 1.0868 22. B(C 22,C 3) 1.3752 -0.003503 -0.0006 1.3746 23. B(C 23,C 22) 1.4268 0.004377 0.0003 1.4272 24. B(C 23,C 2) 1.3470 -0.003130 -0.0006 1.3464 25. B(H 24,C 3) 1.0846 0.000149 -0.0000 1.0846 26. B(H 25,C 2) 1.0809 0.000174 -0.0001 1.0808 27. B(H 26,C 23) 1.0835 0.000148 -0.0001 1.0834 28. B(H 27,C 22) 1.0868 0.000083 0.0001 1.0869 29. B(Au 28,C 1) 2.0795 0.000062 -0.0001 2.0794 30. B(P 29,Au 28) 2.2925 0.000080 0.0002 2.2928 31. B(C 30,C 18) 1.5202 -0.000079 -0.0001 1.5201 32. B(C 31,C 18) 1.5265 0.000001 0.0002 1.5267 33. B(O 32,C 30) 1.2052 0.000217 -0.0001 1.2051 34. B(O 33,C 31) 1.2068 0.000008 -0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000018 0.0000 1.3316 36. B(O 35,C 31) 1.3296 0.000005 -0.0000 1.3296 37. B(C 36,O 34) 1.4423 -0.000012 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000001 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000001 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000002 0.0000 1.0880 41. B(C 40,O 35) 1.4430 -0.000010 0.0001 1.4430 42. B(H 41,C 40) 1.0879 -0.000001 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000001 0.0000 1.0880 44. B(H 43,C 40) 1.0844 -0.000005 0.0000 1.0844 45. B(O 44,P 29) 1.5844 0.000286 -0.0002 1.5842 46. B(O 45,P 29) 1.6067 0.000168 0.0002 1.6069 47. B(O 46,P 29) 1.6049 0.000174 -0.0001 1.6049 48. B(C 48,C 47) 1.3905 0.000059 -0.0000 1.3905 49. B(C 49,C 48) 1.3880 -0.000003 0.0000 1.3880 50. B(C 50,C 49) 1.3849 -0.000049 0.0000 1.3850 51. B(C 50,O 45) 1.4028 -0.000077 -0.0001 1.4027 52. B(C 51,C 50) 1.3837 0.000004 0.0001 1.3837 53. B(C 52,C 51) 1.3903 -0.000013 0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000014 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000004 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000012 0.0000 1.0826 57. B(H 55,C 49) 1.0826 0.000014 -0.0000 1.0826 58. B(H 55,H 25) 3.0826 -0.000118 -0.0195 3.0631 59. B(H 56,C 51) 1.0825 -0.000001 0.0000 1.0825 60. B(H 57,C 52) 1.0830 0.000005 -0.0000 1.0830 61. B(H 57,H 20) 3.0099 0.000085 -0.0112 2.9988 62. B(C 59,C 58) 1.3890 -0.000031 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000030 -0.0000 1.3875 64. B(C 61,C 60) 1.3834 0.000294 -0.0001 1.3833 65. B(C 61,O 46) 1.4087 0.000086 -0.0001 1.4086 66. B(C 62,C 61) 1.3823 0.000046 -0.0000 1.3822 67. B(C 63,C 62) 1.3890 -0.000026 0.0000 1.3890 68. B(C 63,C 58) 1.3880 -0.000028 0.0000 1.3880 69. B(H 64,C 58) 1.0821 -0.000000 0.0000 1.0821 70. B(H 65,C 59) 1.0822 -0.000051 0.0000 1.0823 71. B(H 66,O 32) 2.7453 0.000040 0.0124 2.7577 72. B(H 66,C 60) 1.0827 0.000133 -0.0001 1.0826 73. B(H 67,C 62) 1.0829 0.000000 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000003 0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000011 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000049 -0.0000 1.3867 77. B(C 72,C 71) 1.3837 0.000051 -0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000039 0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000054 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000063 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000035 -0.0000 1.3871 82. B(H 75,H 7) 10.1263 -0.000032 0.0050 10.1313 83. B(H 75,C 69) 1.0820 0.000066 -0.0000 1.0820 84. B(H 76,C 70) 1.0822 0.000005 -0.0000 1.0822 85. B(H 77,C 71) 1.0820 -0.000001 0.0000 1.0820 86. B(H 78,C 73) 1.0810 -0.000010 -0.0000 1.0809 87. B(H 79,C 74) 1.0823 -0.000000 0.0000 1.0823 88. A(C 1,C 0,C 9) 120.85 -0.000789 0.31 121.16 89. A(C 9,C 0,C 13) 113.12 0.000705 -0.20 112.93 90. A(C 1,C 0,C 13) 125.63 0.000034 -0.11 125.52 91. A(C 4,C 1,Au 28) 117.13 -0.000287 0.11 117.23 92. A(C 0,C 1,Au 28) 124.14 0.000372 0.20 124.34 93. A(C 0,C 1,C 4) 118.69 -0.000037 -0.31 118.38 94. A(H 8,C 2,H 25) 117.06 0.000732 -0.18 116.88 95. A(C 23,C 2,H 25) 122.80 0.000828 -0.21 122.59 96. A(H 8,C 2,C 23) 120.07 -0.001558 0.46 120.52 97. A(C 17,C 3,C 22) 121.83 0.000822 0.08 121.91 98. A(C 22,C 3,H 24) 119.15 -0.000215 -0.02 119.13 99. A(C 17,C 3,H 24) 116.01 -0.000417 -0.04 115.96 100. A(C 1,C 4,C 5) 122.22 0.000125 -0.03 122.19 101. A(C 5,C 4,H 21) 112.67 -0.000066 0.04 112.71 102. A(C 1,C 4,H 21) 118.04 -0.000158 0.04 118.08 103. A(C 4,C 5,H 6) 108.55 -0.000429 -0.15 108.40 104. A(H 6,C 5,C 18) 111.54 -0.000105 -0.07 111.48 105. A(H 6,C 5,H 7) 107.19 -0.000032 -0.01 107.18 106. A(C 4,C 5,C 18) 109.48 0.000101 0.05 109.54 107. A(H 7,C 5,C 18) 109.17 0.000136 0.13 109.29 108. A(C 4,C 5,H 7) 110.89 0.000329 0.05 110.94 109. A(H 10,C 9,H 11) 106.31 -0.001082 -0.25 106.06 110. A(H 11,C 9,H 12) 109.61 -0.000213 0.12 109.74 111. A(C 0,C 9,H 10) 108.97 -0.000967 0.06 109.03 112. A(C 0,C 9,H 12) 112.53 -0.000041 0.10 112.63 113. A(H 10,C 9,H 12) 108.26 0.000052 0.26 108.52 114. A(C 0,C 9,H 11) 110.94 0.002133 -0.27 110.67 115. A(C 0,C 13,H 14) 114.88 0.000021 0.00 114.88 116. A(H 15,C 13,H 16) 106.51 -0.000157 0.09 106.60 117. A(H 14,C 13,H 16) 107.69 0.000017 -0.00 107.69 118. A(H 14,C 13,H 15) 108.41 0.000033 -0.05 108.36 119. A(C 0,C 13,H 15) 110.38 0.000020 -0.08 110.29 120. A(C 0,C 13,H 16) 108.61 0.000051 0.06 108.67 121. A(H 19,C 17,H 20) 108.19 -0.000300 0.01 108.20 122. A(C 3,C 17,H 20) 108.37 0.000069 -0.12 108.25 123. A(C 18,C 17,H 20) 109.09 0.000925 -0.03 109.06 124. A(C 3,C 17,H 19) 111.39 0.001409 0.01 111.40 125. A(C 3,C 17,C 18) 109.48 -0.002276 0.10 109.57 126. A(C 18,C 17,H 19) 110.27 0.000207 0.02 110.29 127. A(C 30,C 18,C 31) 109.66 -0.000247 -0.03 109.64 128. A(C 5,C 18,C 31) 109.33 -0.000031 -0.04 109.29 129. A(C 5,C 18,C 17) 105.81 -0.000279 -0.03 105.77 130. A(C 17,C 18,C 30) 109.95 -0.000250 0.11 110.07 131. A(C 5,C 18,C 30) 111.41 0.000576 0.04 111.45 132. A(C 17,C 18,C 31) 110.62 0.000242 -0.05 110.57 133. A(C 23,C 22,H 27) 117.44 0.000015 0.01 117.45 134. A(C 3,C 22,H 27) 116.73 -0.000474 0.03 116.76 135. A(C 3,C 22,C 23) 125.48 0.000518 0.03 125.51 136. A(C 22,C 23,H 26) 116.81 -0.000625 0.14 116.95 137. A(C 2,C 23,H 26) 119.38 -0.000756 0.12 119.50 138. A(C 2,C 23,C 22) 123.44 0.001492 -0.18 123.26 139. A(C 1,Au 28,P 29) 174.99 0.000118 -0.24 174.75 140. A(O 45,P 29,O 46) 100.28 -0.000140 -0.03 100.25 141. A(O 44,P 29,O 46) 106.49 0.000062 -0.01 106.48 142. A(Au 28,P 29,O 46) 115.47 -0.000331 -0.01 115.46 143. A(O 44,P 29,O 45) 102.49 -0.000166 0.02 102.51 144. A(Au 28,P 29,O 45) 115.15 0.000391 -0.04 115.12 145. A(Au 28,P 29,O 44) 115.13 0.000156 0.06 115.19 146. A(O 32,C 30,O 34) 124.58 0.000088 0.00 124.58 147. A(C 18,C 30,O 32) 124.90 -0.000061 0.01 124.91 148. A(C 18,C 30,O 34) 110.46 -0.000027 -0.01 110.45 149. A(O 33,C 31,O 35) 124.31 -0.000079 0.02 124.33 150. A(C 18,C 31,O 35) 110.71 0.000072 -0.01 110.70 151. A(C 18,C 31,O 33) 124.91 0.000003 -0.01 124.90 152. A(C 30,O 34,C 36) 115.97 0.000001 -0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000020 0.00 116.09 154. A(H 37,C 36,H 38) 110.86 -0.000002 0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000004 -0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000003 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000003 0.00 109.53 158. A(H 37,C 36,H 39) 110.87 0.000001 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000003 -0.00 110.06 160. A(H 42,C 40,H 43) 110.89 0.000007 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000004 0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000004 0.00 105.42 163. A(H 41,C 40,H 42) 109.56 0.000002 0.00 109.56 164. A(O 35,C 40,H 42) 110.07 -0.000010 0.00 110.08 165. A(O 35,C 40,H 41) 109.96 -0.000008 -0.00 109.95 166. A(P 29,O 44,C 72) 128.93 0.000156 0.02 128.94 167. A(P 29,O 45,C 50) 118.33 0.000282 -0.01 118.33 168. A(P 29,O 46,C 61) 118.24 -0.000097 0.02 118.26 169. A(C 52,C 47,H 53) 120.03 -0.000004 0.01 120.03 170. A(C 48,C 47,H 53) 120.02 0.000009 -0.00 120.02 171. A(C 48,C 47,C 52) 119.95 -0.000005 -0.00 119.94 172. A(C 49,C 48,H 54) 119.60 0.000006 -0.00 119.60 173. A(C 47,C 48,H 54) 120.14 0.000010 -0.00 120.13 174. A(C 47,C 48,C 49) 120.25 -0.000017 0.00 120.26 175. A(C 50,C 49,H 55) 119.43 -0.000096 0.00 119.43 176. A(C 48,C 49,H 55) 121.74 0.000086 -0.01 121.74 177. A(C 48,C 49,C 50) 118.82 0.000009 0.00 118.83 178. A(C 49,C 50,C 51) 121.93 0.000017 -0.01 121.92 179. A(O 45,C 50,C 51) 119.87 0.000107 0.01 119.88 180. A(O 45,C 50,C 49) 118.18 -0.000124 -0.00 118.18 181. A(C 52,C 51,H 56) 121.51 0.000002 0.00 121.51 182. A(C 50,C 51,H 56) 119.84 -0.000003 -0.01 119.83 183. A(C 50,C 51,C 52) 118.64 0.000002 0.00 118.64 184. A(C 51,C 52,H 57) 119.34 0.000007 0.00 119.35 185. A(C 47,C 52,H 57) 120.24 -0.000000 -0.00 120.24 186. A(C 47,C 52,C 51) 120.41 -0.000007 0.00 120.41 187. A(C 63,C 58,H 64) 119.92 -0.000014 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000014 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 0.000028 0.00 120.08 190. A(C 60,C 59,H 65) 119.11 -0.000026 -0.01 119.10 191. A(C 58,C 59,H 65) 120.68 -0.000016 0.03 120.71 192. A(C 58,C 59,C 60) 120.21 0.000042 -0.02 120.19 193. A(C 61,C 60,H 66) 120.55 0.000157 -0.04 120.51 194. A(C 59,C 60,H 66) 120.78 -0.000103 0.02 120.80 195. A(C 59,C 60,C 61) 118.67 -0.000054 0.02 118.69 196. A(C 60,C 61,C 62) 122.19 -0.000079 -0.00 122.19 197. A(O 46,C 61,C 62) 119.38 -0.000244 0.03 119.41 198. A(O 46,C 61,C 60) 118.43 0.000324 -0.03 118.40 199. A(C 63,C 62,H 67) 121.43 -0.000024 -0.00 121.43 200. A(C 61,C 62,H 67) 120.05 -0.000028 0.01 120.06 201. A(C 61,C 62,C 63) 118.51 0.000053 -0.01 118.50 202. A(C 62,C 63,H 68) 119.47 -0.000007 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000004 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000011 0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000015 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000006 0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000021 -0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000011 0.00 120.24 209. A(C 71,C 70,H 76) 119.56 0.000001 -0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000013 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000032 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000022 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000010 -0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000053 0.00 121.98 215. A(O 44,C 72,C 73) 122.21 0.000082 0.01 122.22 216. A(O 44,C 72,C 71) 115.80 -0.000028 -0.01 115.79 217. A(C 72,C 73,C 74) 118.38 0.000017 -0.00 118.38 218. A(C 74,C 73,H 78) 120.77 -0.000005 -0.01 120.77 219. A(C 72,C 73,H 78) 120.84 -0.000012 0.01 120.85 220. A(C 69,C 74,C 73) 120.68 0.000014 0.00 120.68 221. A(C 73,C 74,H 79) 119.22 -0.000004 -0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000010 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -4.00 -0.000425 -0.90 -4.90 224. D(Au 28,C 1,C 0,C 13) -176.29 0.000015 -1.44 -177.73 225. D(C 4,C 1,C 0,C 13) 6.14 -0.001341 -1.67 4.47 226. D(C 4,C 1,C 0,C 9) 178.42 -0.001780 -1.13 177.29 227. D(C 5,C 4,C 1,Au 28) 28.54 0.000014 0.23 28.77 0.28 228. D(H 21,C 4,C 1,Au 28) 176.95 -0.000212 0.29 177.24 229. D(C 5,C 4,C 1,C 0) -153.71 0.001290 0.46 -153.26 0.33 230. D(H 21,C 4,C 1,C 0) -5.31 0.001064 0.52 -4.79 231. D(H 6,C 5,C 4,C 1) 85.38 -0.000173 -0.60 84.78 232. D(H 7,C 5,C 4,H 21) 177.95 0.000181 -0.60 177.35 233. D(H 7,C 5,C 4,C 1) -32.12 -0.000064 -0.52 -32.64 234. D(H 6,C 5,C 4,H 21) -64.55 0.000072 -0.68 -65.22 235. D(C 18,C 5,C 4,C 1) -152.64 -0.000508 -0.75 -153.39 236. D(H 10,C 9,C 0,C 13) 66.03 0.000408 -2.11 63.92 237. D(H 10,C 9,C 0,C 1) -107.15 0.000829 -2.11 -109.27 238. D(H 11,C 9,C 0,C 13) -50.67 0.001075 -2.11 -52.78 239. D(H 11,C 9,C 0,C 1) 136.14 0.001496 -2.11 134.03 240. D(H 12,C 9,C 0,C 1) 12.93 0.000212 -2.11 10.81 241. D(H 16,C 13,C 0,C 1) 93.55 -0.000154 -0.61 92.94 242. D(H 14,C 13,C 0,C 9) 160.11 0.000280 -1.25 158.86 243. D(H 15,C 13,C 0,C 9) 37.18 0.000204 -1.12 36.06 244. D(H 14,C 13,C 0,C 1) -27.09 -0.000227 -0.65 -27.74 245. D(H 15,C 13,C 0,C 1) -150.02 -0.000303 -0.51 -150.54 246. D(H 20,C 17,C 3,C 22) 139.94 0.000976 -0.60 139.33 247. D(C 18,C 17,C 3,C 22) -101.18 0.000824 -0.65 -101.84 248. D(C 18,C 17,C 3,H 24) 98.66 0.000281 -0.72 97.93 249. D(H 19,C 17,C 3,H 24) -139.13 -0.000083 -0.61 -139.74 250. D(H 19,C 17,C 3,C 22) 21.03 0.000461 -0.55 20.49 251. D(C 17,C 18,C 5,H 6) 173.69 0.000238 0.08 173.77 252. D(C 17,C 18,C 5,H 7) -68.03 0.000220 0.09 -67.94 253. D(C 17,C 18,C 5,C 4) 53.53 0.000774 0.27 53.80 254. D(C 30,C 18,C 5,H 7) 51.44 0.000064 0.23 51.67 255. D(C 30,C 18,C 17,H 20) -28.84 0.000065 0.25 -28.59 256. D(C 30,C 18,C 5,C 4) 173.00 0.000618 0.41 173.41 257. D(C 30,C 18,C 17,C 3) -147.27 0.000768 0.35 -146.92 258. D(C 30,C 18,C 17,H 19) 89.84 0.000387 0.25 90.10 259. D(C 5,C 18,C 17,H 20) 91.58 0.000454 0.34 91.93 260. D(C 5,C 18,C 17,H 19) -149.73 0.000776 0.35 -149.38 261. D(C 5,C 18,C 17,C 3) -26.85 0.001157 0.45 -26.40 262. D(C 30,C 18,C 5,H 6) -66.83 0.000081 0.21 -66.62 263. D(H 27,C 22,C 3,H 24) 171.40 0.000675 0.17 171.58 264. D(H 27,C 22,C 3,C 17) 11.84 0.000144 0.11 11.95 265. D(C 23,C 22,C 3,H 24) -15.60 0.001256 0.83 -14.78 266. D(C 23,C 22,C 3,C 17) -175.17 0.000725 0.76 -174.40 267. D(H 26,C 23,C 22,H 27) 2.09 -0.000107 -0.19 1.90 268. D(H 26,C 23,C 22,C 3) -170.85 -0.000661 -0.85 -171.70 269. D(C 2,C 23,C 22,H 27) 175.02 0.000869 0.50 175.53 270. D(C 2,C 23,C 22,C 3) 2.07 0.000314 -0.15 1.92 271. D(H 26,C 23,C 2,H 25) -175.67 -0.000450 -0.31 -175.98 272. D(H 26,C 23,C 2,H 8) 0.94 -0.000385 -0.38 0.56 273. D(C 22,C 23,C 2,H 25) 11.58 -0.001464 -1.03 10.55 274. D(C 22,C 23,C 2,H 8) -171.81 -0.001399 -1.09 -172.90 275. D(P 29,Au 28,C 1,C 4) 34.86 0.000426 0.08 34.95 276. D(P 29,Au 28,C 1,C 0) -142.75 -0.000915 -0.13 -142.88 277. D(O 46,P 29,Au 28,C 1) -73.84 -0.000120 0.12 -73.73 278. D(O 45,P 29,Au 28,C 1) 42.39 -0.000261 0.04 42.44 279. D(O 44,P 29,Au 28,C 1) 161.35 -0.000051 0.09 161.44 280. D(O 34,C 30,C 18,C 17) -70.86 -0.000090 0.29 -70.56 281. D(O 34,C 30,C 18,C 5) 172.17 0.000061 0.24 172.41 282. D(O 32,C 30,C 18,C 31) -131.80 -0.000104 0.33 -131.46 283. D(O 32,C 30,C 18,C 17) 106.36 -0.000083 0.34 106.70 284. D(O 32,C 30,C 18,C 5) -10.62 0.000068 0.29 -10.33 285. D(O 33,C 31,C 18,C 5) 104.74 -0.000239 -0.10 104.65 286. D(O 35,C 31,C 18,C 17) 171.46 0.000063 0.02 171.48 287. D(O 35,C 31,C 18,C 5) -72.41 -0.000155 -0.08 -72.49 288. D(O 33,C 31,C 18,C 30) -132.83 0.000298 -0.09 -132.92 289. D(O 33,C 31,C 18,C 17) -11.39 -0.000020 0.00 -11.39 290. D(C 36,O 34,C 30,C 18) 178.40 -0.000001 0.06 178.46 291. D(C 36,O 34,C 30,O 32) 1.18 -0.000003 0.01 1.19 292. D(C 40,O 35,C 31,O 33) 1.34 0.000041 0.01 1.35 293. D(C 40,O 35,C 31,C 18) 178.52 -0.000039 -0.01 178.51 294. D(H 39,C 36,O 34,C 30) -60.13 0.000002 -0.05 -60.18 295. D(H 38,C 36,O 34,C 30) 60.63 0.000004 -0.05 60.58 296. D(H 37,C 36,O 34,C 30) -179.78 0.000002 -0.05 -179.83 297. D(H 43,C 40,O 35,C 31) -179.81 -0.000006 0.02 -179.79 298. D(H 42,C 40,O 35,C 31) -60.17 -0.000001 0.02 -60.15 299. D(H 41,C 40,O 35,C 31) 60.62 -0.000010 0.02 60.64 300. D(C 72,O 44,P 29,O 46) 32.08 0.000010 0.24 32.32 301. D(C 72,O 44,P 29,O 45) -72.77 0.000204 0.27 -72.50 302. D(C 72,O 44,P 29,Au 28) 161.45 -0.000263 0.26 161.71 303. D(C 50,O 45,P 29,O 46) 92.20 0.000137 0.02 92.22 304. D(C 50,O 45,P 29,O 44) -158.19 0.000115 0.01 -158.18 305. D(C 50,O 45,P 29,Au 28) -32.41 0.000429 0.07 -32.34 306. D(C 61,O 46,P 29,O 45) -160.87 -0.000264 0.08 -160.79 307. D(C 61,O 46,P 29,O 44) 92.70 -0.000052 0.07 92.77 308. D(C 61,O 46,P 29,Au 28) -36.47 -0.000060 0.01 -36.46 309. D(H 54,C 48,C 47,H 53) -0.01 -0.000021 0.01 -0.00 310. D(H 54,C 48,C 47,C 52) 178.97 -0.000036 -0.01 178.96 311. D(C 49,C 48,C 47,H 53) -179.32 -0.000013 -0.01 -179.33 312. D(C 49,C 48,C 47,C 52) -0.33 -0.000028 -0.03 -0.37 313. D(H 55,C 49,C 48,H 54) -0.32 -0.000050 -0.07 -0.39 314. D(H 55,C 49,C 48,C 47) 178.99 -0.000058 -0.05 178.94 315. D(C 50,C 49,C 48,H 54) -179.38 0.000021 -0.03 -179.41 316. D(C 50,C 49,C 48,C 47) -0.07 0.000013 -0.01 -0.08 317. D(C 51,C 50,C 49,H 55) -178.64 0.000100 0.09 -178.56 318. D(C 51,C 50,C 49,C 48) 0.44 0.000033 0.05 0.49 319. D(O 45,C 50,C 49,H 55) -0.23 0.000078 0.10 -0.13 320. D(O 45,C 50,C 49,C 48) 178.86 0.000010 0.06 178.92 321. D(C 51,C 50,O 45,P 29) -78.45 0.000476 0.25 -78.20 322. D(C 49,C 50,O 45,P 29) 103.10 0.000499 0.24 103.34 323. D(H 56,C 51,C 50,C 49) 178.35 -0.000014 -0.05 178.29 324. D(H 56,C 51,C 50,O 45) -0.04 0.000012 -0.06 -0.10 325. D(C 52,C 51,C 50,C 49) -0.39 -0.000062 -0.05 -0.44 326. D(C 52,C 51,C 50,O 45) -178.78 -0.000035 -0.06 -178.84 327. D(H 57,C 52,C 51,H 56) 0.29 0.000001 -0.00 0.28 328. D(H 57,C 52,C 51,C 50) 179.00 0.000049 -0.01 178.99 329. D(C 47,C 52,C 51,H 56) -178.74 -0.000002 0.01 -178.73 330. D(C 47,C 52,C 51,C 50) -0.03 0.000046 0.00 -0.02 331. D(H 57,C 52,C 47,H 53) 0.35 -0.000020 0.03 0.37 332. D(H 57,C 52,C 47,C 48) -178.64 -0.000006 0.05 -178.59 333. D(C 51,C 52,C 47,H 53) 179.37 -0.000016 0.02 179.38 334. D(C 51,C 52,C 47,C 48) 0.38 -0.000002 0.04 0.42 335. D(H 65,C 59,C 58,H 64) -0.03 0.000008 0.02 -0.01 336. D(H 65,C 59,C 58,C 63) 179.49 0.000016 0.02 179.51 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000004 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.31 0.000004 0.00 -0.31 339. D(H 66,C 60,C 59,H 65) -0.39 0.000006 -0.03 -0.42 340. D(H 66,C 60,C 59,C 58) 179.41 0.000018 -0.01 179.40 341. D(C 61,C 60,C 59,H 65) -179.93 -0.000014 -0.02 -179.95 342. D(C 61,C 60,C 59,C 58) -0.13 -0.000002 0.00 -0.13 343. D(C 62,C 61,C 60,H 66) -178.96 -0.000021 0.00 -178.96 344. D(C 62,C 61,C 60,C 59) 0.58 -0.000002 -0.00 0.57 345. D(O 46,C 61,C 60,H 66) -0.02 -0.000014 -0.00 -0.02 346. D(O 46,C 61,C 60,C 59) 179.51 0.000005 -0.01 179.51 347. D(C 62,C 61,O 46,P 29) -83.14 -0.000036 0.22 -82.92 348. D(C 60,C 61,O 46,P 29) 97.89 -0.000044 0.22 98.11 349. D(C 63,C 62,C 61,O 46) -179.49 -0.000009 0.01 -179.48 350. D(H 67,C 62,C 61,C 60) 178.61 0.000010 -0.00 178.61 351. D(H 67,C 62,C 61,O 46) -0.31 -0.000003 0.00 -0.31 352. D(C 63,C 62,C 61,C 60) -0.57 0.000003 0.01 -0.56 353. D(H 68,C 63,C 62,H 67) 0.67 -0.000003 0.01 0.68 354. D(H 68,C 63,C 62,C 61) 179.84 0.000003 -0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.06 -0.000008 0.01 -179.05 356. D(C 58,C 63,C 62,C 61) 0.11 -0.000001 -0.00 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000002 0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000006 -0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.84 0.000006 0.00 179.84 360. D(C 62,C 63,C 58,C 59) 0.32 -0.000001 -0.00 0.32 361. D(H 76,C 70,C 69,H 75) 0.08 0.000001 -0.01 0.07 362. D(H 76,C 70,C 69,C 74) -179.66 0.000001 -0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.92 0.000001 -0.02 -179.94 364. D(C 71,C 70,C 69,C 74) 0.34 0.000001 -0.01 0.33 365. D(H 77,C 71,C 70,H 76) 0.11 -0.000003 0.01 0.12 366. D(H 77,C 71,C 70,C 69) -179.89 -0.000003 0.02 -179.87 367. D(C 72,C 71,C 70,H 76) 179.97 0.000000 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 0.000000 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.37 0.000003 -0.01 179.36 370. D(C 73,C 72,C 71,C 70) -0.49 -0.000001 0.01 -0.48 371. D(O 44,C 72,C 71,H 77) 0.45 -0.000005 0.02 0.47 372. D(O 44,C 72,C 71,C 70) -179.42 -0.000008 0.04 -179.38 373. D(C 73,C 72,O 44,P 29) 38.57 -0.000002 -0.13 38.44 374. D(C 71,C 72,O 44,P 29) -142.51 0.000004 -0.16 -142.67 375. D(H 78,C 73,C 72,C 71) -179.01 0.000000 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.16 0.000007 -0.04 -0.19 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000000 -0.01 0.67 378. D(C 74,C 73,C 72,O 44) 179.54 0.000006 -0.04 179.50 379. D(H 79,C 74,C 73,H 78) -0.40 0.000004 0.00 -0.40 380. D(H 79,C 74,C 73,C 72) 179.90 0.000004 0.01 179.91 381. D(C 69,C 74,C 73,H 78) 179.34 0.000001 -0.01 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 0.000001 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.14 -0.000005 0.01 -0.14 384. D(H 79,C 74,C 69,C 70) 179.60 -0.000005 -0.00 179.59 385. D(C 73,C 74,C 69,H 75) -179.88 -0.000002 0.01 -179.87 386. D(C 73,C 74,C 69,C 70) -0.14 -0.000002 0.01 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.062 %) Internal coordinates : 0.000 s ( 0.111 %) B/P matrices and projection : 0.035 s (44.630 %) Hessian update/contruction : 0.013 s (16.522 %) Making the step : 0.023 s (29.973 %) Converting the step to Cartesian: 0.003 s ( 4.316 %) Storing new data : 0.000 s ( 0.104 %) Checking convergence : 0.000 s ( 0.251 %) Final printing : 0.003 s ( 4.030 %) Total time : 0.078 s Time for energy+gradient : 1.893 s Time for complete geometry iter : 2.262 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.479787 -0.633684 -3.598238 C -0.332171 -0.648024 -2.234513 C 2.262283 -0.355685 -3.432368 C 1.773519 -1.997952 -1.013581 C -0.204066 -1.909327 -1.578633 C -0.615258 -2.113115 -0.144923 H -1.687248 -2.328000 -0.118378 H -0.454227 -1.206252 0.439340 H 2.325448 0.185710 -4.367700 C -0.679290 0.648488 -4.342211 H -1.707898 0.689456 -4.715015 H -0.033260 0.687917 -5.222887 H -0.503694 1.523525 -3.719907 C -0.617010 -1.848217 -4.475101 H -0.143331 -2.746891 -4.089212 H -0.212787 -1.645877 -5.466723 H -1.681717 -2.064670 -4.610026 C 1.682063 -2.886927 0.207571 C 0.202105 -3.255341 0.459704 H 2.282147 -3.786970 0.091294 H 2.063939 -2.332094 1.065624 H -0.308809 -2.810194 -2.177469 C 2.170987 -2.481929 -2.237292 C 2.389922 -1.695824 -3.408272 H 1.836892 -0.932385 -0.821742 H 2.148381 0.233888 -2.533824 H 2.566426 -2.231512 -4.333303 H 2.226177 -3.562340 -2.341883 Au -0.214607 1.055791 -1.048133 P 0.056196 2.831125 0.377432 C -0.056233 -3.395808 1.951083 C -0.154200 -4.561037 -0.246764 O -0.665122 -2.601957 2.623061 O 0.540365 -5.116715 -1.062308 O 0.535329 -4.490725 2.424792 O -1.365527 -4.974793 0.112964 C 0.394715 -4.721858 3.841517 H 0.935104 -5.640956 4.039836 H -0.657229 -4.827821 4.098008 H 0.823377 -3.892015 4.399442 C -1.834403 -6.186946 -0.514083 H -1.166502 -7.011413 -0.274033 H -1.878483 -6.056210 -1.593281 H -2.823740 -6.359176 -0.104750 O -0.432029 4.229094 -0.186031 O 1.574603 3.139239 0.803925 O -0.617696 2.662102 1.824136 C 4.271690 -0.012191 1.104341 C 4.290323 0.823886 -0.006510 C 3.384988 1.871001 -0.109033 C 2.467855 2.063036 0.910758 C 2.436212 1.248931 2.029212 C 3.349592 0.204497 2.119325 H 4.986496 -0.820960 1.185441 H 5.018987 0.668064 -0.791840 H 3.389090 2.546719 -0.954909 H 1.722901 1.446544 2.819092 H 3.345730 -0.429696 2.997158 C -4.246711 0.651164 2.109152 C -3.057220 -0.017948 2.367548 C -1.845220 0.650491 2.270451 C -1.850595 1.986347 1.910676 C -3.021484 2.675851 1.657332 C -4.227454 1.994077 1.758634 H -5.190456 0.127640 2.188440 H -3.060879 -1.062876 2.649294 H -0.912972 0.140923 2.479130 H -2.987004 3.727158 1.400010 H -5.153800 2.519587 1.566238 C -1.421375 7.758612 1.769738 C -2.142195 7.323603 0.665743 C -1.799089 6.140086 0.029662 C -0.730458 5.406484 0.513830 C 0.009834 5.823565 1.605418 C -0.349960 7.009242 2.233108 H -1.691425 8.681937 2.265182 H -2.975742 7.906267 0.295745 H -2.343632 5.780738 -0.833569 H 0.851144 5.244068 1.958710 H 0.219172 7.347459 3.089344 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.906667 -1.197490 -6.799685 1 C 6.0000 0 12.011 -0.627712 -1.224588 -4.222617 2 C 6.0000 0 12.011 4.275096 -0.672147 -6.486236 3 C 6.0000 0 12.011 3.351466 -3.775583 -1.915391 4 C 6.0000 0 12.011 -0.385630 -3.608105 -2.983184 5 C 6.0000 0 12.011 -1.162670 -3.993209 -0.273864 6 H 1.0000 0 1.008 -3.188437 -4.399283 -0.223702 7 H 1.0000 0 1.008 -0.858364 -2.279486 0.830233 8 H 1.0000 0 1.008 4.394459 0.350941 -8.253756 9 C 6.0000 0 12.011 -1.283673 1.225464 -8.205590 10 H 1.0000 0 1.008 -3.227459 1.302882 -8.910086 11 H 1.0000 0 1.008 -0.062851 1.299975 -9.869826 12 H 1.0000 0 1.008 -0.951844 2.879046 -7.029605 13 C 6.0000 0 12.011 -1.165980 -3.492623 -8.456716 14 H 1.0000 0 1.008 -0.270857 -5.190872 -7.727491 15 H 1.0000 0 1.008 -0.402108 -3.110257 -10.330609 16 H 1.0000 0 1.008 -3.177985 -3.901661 -8.711687 17 C 6.0000 0 12.011 3.178638 -5.455501 0.392253 18 C 6.0000 0 12.011 0.381924 -6.151703 0.868715 19 H 1.0000 0 1.008 4.312633 -7.156337 0.172521 20 H 1.0000 0 1.008 3.900279 -4.407019 2.013737 21 H 1.0000 0 1.008 -0.583564 -5.310497 -4.114820 22 C 6.0000 0 12.011 4.102570 -4.690166 -4.227869 23 C 6.0000 0 12.011 4.516297 -3.204643 -6.440700 24 H 1.0000 0 1.008 3.471223 -1.761952 -1.552867 25 H 1.0000 0 1.008 4.059851 0.441985 -4.788233 26 H 1.0000 0 1.008 4.849843 -4.216946 -8.188756 27 H 1.0000 0 1.008 4.206864 -6.731847 -4.425517 28 Au 79.0000 0 196.966 -0.405549 1.995157 -1.980684 29 P 15.0000 0 30.974 0.106195 5.350050 0.713243 30 C 6.0000 0 12.011 -0.106266 -6.417147 3.687013 31 C 6.0000 0 12.011 -0.291395 -8.619110 -0.466317 32 O 8.0000 0 15.999 -1.256898 -4.916986 4.956866 33 O 8.0000 0 15.999 1.021142 -9.669191 -2.007471 34 O 8.0000 0 15.999 1.011625 -8.486240 4.582192 35 O 8.0000 0 15.999 -2.580471 -9.400996 0.213471 36 C 6.0000 0 12.011 0.745903 -8.923019 7.259416 37 H 1.0000 0 1.008 1.767090 -10.659862 7.634184 38 H 1.0000 0 1.008 -1.241983 -9.123260 7.744113 39 H 1.0000 0 1.008 1.555956 -7.354842 8.313740 40 C 6.0000 0 12.011 -3.466518 -11.691634 -0.971476 41 H 1.0000 0 1.008 -2.204370 -13.249650 -0.517847 42 H 1.0000 0 1.008 -3.549818 -11.444578 -3.010865 43 H 1.0000 0 1.008 -5.336095 -12.017101 -0.197948 44 O 8.0000 0 15.999 -0.816416 7.991829 -0.351548 45 O 8.0000 0 15.999 2.975569 5.932302 1.519197 46 O 8.0000 0 15.999 -1.167277 5.030644 3.447118 47 C 6.0000 0 12.011 8.072325 -0.023037 2.086902 48 C 6.0000 0 12.011 8.107536 1.556920 -0.012302 49 C 6.0000 0 12.011 6.396700 3.535679 -0.206042 50 C 6.0000 0 12.011 4.663570 3.898574 1.721083 51 C 6.0000 0 12.011 4.603774 2.360138 3.834656 52 C 6.0000 0 12.011 6.329811 0.386443 4.004944 53 H 1.0000 0 1.008 9.423112 -1.551389 2.240159 54 H 1.0000 0 1.008 9.484512 1.262458 -1.496360 55 H 1.0000 0 1.008 6.404451 4.812601 -1.804516 56 H 1.0000 0 1.008 3.255812 2.733572 5.327312 57 H 1.0000 0 1.008 6.322514 -0.812008 5.663807 58 C 6.0000 0 12.011 -8.025121 1.230522 3.985719 59 C 6.0000 0 12.011 -5.777308 -0.033918 4.474017 60 C 6.0000 0 12.011 -3.486960 1.229249 4.290531 61 C 6.0000 0 12.011 -3.497117 3.753652 3.610655 62 C 6.0000 0 12.011 -5.709777 5.056626 3.131904 63 C 6.0000 0 12.011 -7.988730 3.768259 3.323336 64 H 1.0000 0 1.008 -9.808540 0.241204 4.135552 65 H 1.0000 0 1.008 -5.784224 -2.008545 5.006440 66 H 1.0000 0 1.008 -1.725267 0.266305 4.684877 67 H 1.0000 0 1.008 -5.644619 7.043307 2.645635 68 H 1.0000 0 1.008 -9.739270 4.761330 2.959762 69 C 6.0000 0 12.011 -2.686009 14.661651 3.344321 70 C 6.0000 0 12.011 -4.048161 13.839604 1.258073 71 C 6.0000 0 12.011 -3.399786 11.603082 0.056053 72 C 6.0000 0 12.011 -1.380365 10.216775 0.970999 73 C 6.0000 0 12.011 0.018584 11.004943 3.033800 74 C 6.0000 0 12.011 -0.661328 13.245548 4.219963 75 H 1.0000 0 1.008 -3.196329 16.406483 4.280574 76 H 1.0000 0 1.008 -5.623338 14.940679 0.558877 77 H 1.0000 0 1.008 -4.428822 10.924012 -1.575217 78 H 1.0000 0 1.008 1.608429 9.909852 3.701425 79 H 1.0000 0 1.008 0.414175 13.884685 5.838014 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.371766560839 0.00000000 0.00000000 C 1 2 0 2.761113489758 80.47154818 0.00000000 C 2 1 3 2.783327319101 121.50473692 319.81146394 C 2 1 3 1.427401285112 118.40454492 266.63076036 C 5 2 1 1.505368005569 122.18989289 206.63256757 H 6 5 2 1.093637393545 108.50935407 84.83009663 H 6 5 2 1.090731438445 110.93340747 327.36385054 H 3 1 2 1.082563000596 93.23284124 208.26695631 C 1 2 3 1.495747848581 121.18414232 270.65742489 H 10 1 2 1.094848842218 109.07170534 250.43128466 H 10 1 2 1.092932237339 110.66349417 133.90708873 H 10 1 2 1.088019934014 112.54417682 10.82004762 C 1 2 3 1.504263011145 125.51230944 97.92960498 H 14 1 2 1.086691301259 114.89395824 332.19149246 H 14 1 2 1.089794087229 110.28343244 209.39161185 H 14 1 2 1.094832797466 108.67355034 92.90753643 C 4 2 1 1.513226388580 126.38397207 224.22068088 C 6 5 2 1.529162265862 109.37147483 206.74032397 H 18 4 2 1.087979872278 111.49434977 137.72624678 H 18 4 2 1.090835515386 108.34952823 256.64798083 H 5 2 1 1.086801247404 118.07496547 355.17417963 C 4 2 1 1.374656606632 89.94323971 355.24558463 C 3 1 2 1.346419394198 89.71383626 87.72051403 H 4 2 1 1.084551991665 69.22386589 116.62371788 H 3 1 2 1.080718390224 90.01179425 325.16541063 H 24 3 1 1.083419950938 119.49181689 94.16225912 H 23 4 2 1.086864395711 116.76470985 237.57300295 Au 2 1 3 2.079496790984 124.38058634 84.39926014 P 29 2 1 2.292897218843 174.73282202 217.13598726 C 19 6 5 1.520092451913 111.47604798 173.30526855 C 19 6 5 1.526725924197 109.33631714 294.63185326 O 31 19 6 1.205196679958 124.89182251 349.71946038 O 32 19 6 1.206776872412 124.90358239 104.58895911 O 31 19 6 1.331611159064 110.45695846 172.46101345 O 32 19 6 1.329628214151 110.70479448 287.44506591 C 35 31 19 1.442326885931 115.96886292 178.46216798 H 37 35 31 1.084477307021 105.47737934 180.16608792 H 37 35 31 1.087934869156 109.96515980 60.57704853 H 37 35 31 1.087966262499 110.06395883 299.81957061 C 36 32 19 1.443034463875 116.09403446 178.51175887 H 41 36 32 1.087869482627 109.95262813 60.64040897 H 41 36 32 1.087981283380 110.07510739 299.84866346 H 41 36 32 1.084437706236 105.41557203 180.20950351 O 30 29 2 1.584352159121 115.19375996 161.44552313 O 30 29 2 1.606981761690 115.15434401 42.42728481 O 30 29 2 1.604883956830 115.42407901 286.28518678 C 21 18 4 3.202751483858 128.26157008 331.08908470 C 48 21 18 1.390453894855 115.79343308 33.81820935 C 49 48 21 1.388017056496 120.25742099 80.87629844 C 50 49 48 1.384913123846 118.82644813 359.91836425 C 51 50 49 1.383729835540 121.92121959 0.49434478 C 48 21 18 1.388312388961 70.36970222 148.41266313 H 48 21 18 1.082419716767 85.11830984 272.72728318 H 49 48 21 1.082577774636 120.13392772 260.20283506 H 50 49 48 1.082643861555 121.74128730 178.93599416 H 52 51 50 1.082484573217 119.83249866 178.29381800 H 53 48 21 1.082961426952 120.23707842 72.28051864 C 47 30 29 4.158707943223 118.62822253 323.90243582 C 59 47 30 1.389017501516 59.89421572 97.50427363 C 60 59 47 1.387509273151 120.19501864 359.87341442 C 61 60 59 1.383466182868 118.68412567 359.86967467 C 62 61 60 1.382237931524 122.18267958 0.57116183 C 59 47 30 1.388037374849 60.18230511 277.32665824 H 59 47 30 1.082136235653 179.72670570 167.17309847 H 60 59 47 1.082251443699 120.70627216 179.68986372 H 61 60 59 1.082724569713 120.78978335 179.39862593 H 63 62 61 1.082888763491 120.05720706 178.61036684 H 64 59 47 1.082263057093 120.18530399 180.41332269 C 45 30 29 4.154676654189 130.96179315 160.28561568 C 70 45 30 1.388387303959 58.87829438 218.61022864 C 71 70 45 1.386734735169 120.24396751 0.23324085 C 72 71 70 1.383677666693 118.88613930 359.97060217 C 73 72 71 1.383311655996 121.97685926 359.51709574 C 70 45 30 1.387154029669 60.94740452 38.70677937 H 70 45 30 1.082090681910 178.98996544 210.10737278 H 71 70 45 1.082218554504 120.20193502 180.24281089 H 72 71 70 1.082046825794 121.65817427 180.13334694 H 74 73 72 1.080941565798 120.84996646 180.98856288 H 75 70 45 1.082331229341 120.10583159 179.68959085 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.592263119657 0.00000000 0.00000000 C 1 2 0 5.217748320318 80.47154818 0.00000000 C 2 1 3 5.259726374162 121.50473692 319.81146394 C 2 1 3 2.697397512069 118.40454492 266.63076036 C 5 2 1 2.844733261292 122.18989289 206.63256757 H 6 5 2 2.066675163615 108.50935407 84.83009663 H 6 5 2 2.061183704319 110.93340747 327.36385054 H 3 1 2 2.045747593842 93.23284124 208.26695631 C 1 2 3 2.826553799221 121.18414232 270.65742489 H 10 1 2 2.068964469833 109.07170534 250.43128466 H 10 1 2 2.065342611505 110.66349417 133.90708873 H 10 1 2 2.056059703534 112.54417682 10.82004762 C 1 2 3 2.842645124452 125.51230944 97.92960498 H 14 1 2 2.053548951495 114.89395824 332.19149246 H 14 1 2 2.059412367230 110.28343244 209.39161185 H 14 1 2 2.068934149646 108.67355034 92.90753643 C 4 2 1 2.859583453038 126.38397207 224.22068088 C 6 5 2 2.889697896806 109.37147483 206.74032397 H 18 4 2 2.055983997824 111.49434977 137.72624678 H 18 4 2 2.061380381234 108.34952823 256.64798083 H 5 2 1 2.053756719597 118.07496547 355.17417963 C 4 2 1 2.597724514720 89.94323971 355.24558463 C 3 1 2 2.544363916434 89.71383626 87.72051403 H 4 2 1 2.049506242246 69.22386589 116.62371788 H 3 1 2 2.042261785417 90.01179425 325.16541063 H 24 3 1 2.047366995300 119.49181689 94.16225912 H 23 4 2 2.053876052604 116.76470985 237.57300295 Au 2 1 3 3.929679431327 124.38058634 84.39926014 P 29 2 1 4.332947796843 174.73282202 217.13598726 C 19 6 5 2.872558432356 111.47604798 173.30526855 C 19 6 5 2.885093878290 109.33631714 294.63185326 O 31 19 6 2.277491662631 124.89182251 349.71946038 O 32 19 6 2.280477793608 124.90358239 104.58895911 O 31 19 6 2.516380407504 110.45695846 172.46101345 O 32 19 6 2.512633184680 110.70479448 287.44506591 C 35 31 19 2.725602810002 115.96886292 178.46216798 H 37 35 31 2.049365108721 105.47737934 180.16608792 H 37 35 31 2.055898954248 109.96515980 60.57704853 H 37 35 31 2.055958279069 110.06395883 299.81957061 C 36 32 19 2.726939938533 116.09403446 178.51175887 H 41 36 32 2.055775391616 109.95262813 60.64040897 H 41 36 32 2.055986664421 110.07510739 299.84866346 H 41 36 32 2.049290274084 105.41557203 180.20950351 O 30 29 2 2.993991680426 115.19375996 161.44552313 O 30 29 2 3.036755431801 115.15434401 42.42728481 O 30 29 2 3.032791155133 115.42407901 286.28518678 C 21 18 4 6.052323179501 128.26157008 331.08908470 C 48 21 18 2.627577063120 115.79343308 33.81820935 C 49 48 21 2.622972105989 120.25742099 80.87629844 C 50 49 48 2.617106523343 118.82644813 359.91836425 C 51 50 49 2.614870432507 121.92121959 0.49434478 C 48 21 18 2.623530203467 70.36970222 148.41266313 H 48 21 18 2.045476826647 85.11830984 272.72728318 H 49 48 21 2.045775512731 120.13392772 260.20283506 H 50 49 48 2.045900398911 121.74128730 178.93599416 H 52 51 50 2.045599387574 119.83249866 178.29381800 H 53 48 21 2.046500510540 120.23707842 72.28051864 C 47 30 29 7.858819083654 118.62822253 323.90243582 C 59 47 30 2.624862673089 59.89421572 97.50427363 C 60 59 47 2.622012534531 120.19501864 359.87341442 C 61 60 59 2.614372201161 118.68412567 359.86967467 C 62 61 60 2.612051142498 122.18267958 0.57116183 C 59 47 30 2.623010502111 60.18230511 277.32665824 H 59 47 30 2.044941124977 179.72670570 167.17309847 H 60 59 47 2.045158836633 120.70627216 179.68986372 H 61 60 59 2.046052915226 120.78978335 179.39862593 H 63 62 61 2.046363196498 120.05720706 178.61036684 H 64 59 47 2.045180782765 120.18530399 180.41332269 C 45 30 29 7.851201051414 130.96179315 160.28561568 C 70 45 30 2.623671772296 58.87829438 218.61022864 C 71 70 45 2.620548869865 120.24396751 0.23324085 C 72 71 70 2.614771847673 118.88613930 359.97060217 C 73 72 71 2.614080187694 121.97685926 359.51709574 C 70 45 30 2.621341221639 60.94740452 38.70677937 H 70 45 30 2.044855040877 178.98996544 210.10737278 H 71 70 45 2.045096685062 120.20193502 180.24281089 H 72 71 70 2.044772164829 121.65817427 180.13334694 H 74 73 72 2.042683526131 120.84996646 180.98856288 H 75 70 45 2.045309609644 120.10583159 179.68959085 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.877 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.429817123 Eh Current gradient norm .... 0.013096957 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044872603 -0.000847061 0.000190667 0.000598343 0.001152160 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04487260 and components: 1. -0.02388949 2. 0.14660761 3. 0.04647386 4. -0.00822640 5. -0.00213741 6. -0.00733860 7. 0.03752815 8. -0.00213491 9. -0.11039383 10. 0.00048810 11. 0.00347431 12. 0.02704277 13. -0.00305390 14. 0.00393372 15. -0.00204789 16. 0.04882237 17. -0.04817632 18. -0.03245521 19. -0.00111452 20. -0.00115487 21. -0.00147218 22. 0.15506324 23. -0.16281501 24. 0.09569969 25. -0.00581937 26. -0.00626638 27. -0.00611278 28. -0.00159548 29. -0.00840523 30. 0.00634028 31. -0.00155897 32. -0.00085099 33. -0.00094439 34. 0.00184813 35. 0.00012507 36. -0.00365763 37. 0.00014410 38. 0.00000668 39. 0.00004091 40. 0.00000183 41. 0.00023588 42. 0.00007446 43. -0.00014379 44. -0.00017047 45. -0.00338303 46. -0.00111183 47. -0.00546338 48. -0.00037509 49. 0.00054377 50. 0.00155025 51. 0.00474485 52. -0.00048117 53. 0.00027913 54. 0.00000491 55. -0.00008769 56. -0.00009501 57. 0.00001815 58. 0.04439039 59. 0.00008376 60. -0.00023734 61. 0.01539941 62. -0.00002037 63. -0.00014339 64. -0.00212681 65. 0.00275243 66. -0.00014480 67. -0.00012256 68. 0.00043879 69. 0.00000214 70. -0.00074749 71. -0.02001386 72. -0.00122332 73. -0.00009093 74. -0.00003159 75. 0.00039643 76. 0.00055319 77. -0.00033522 78. 0.00271269 79. -0.00045678 80. 0.00080435 81. 0.00057027 82. -0.01720804 83. 0.00195521 84. -0.00001998 85. -0.00001877 86. 0.00047831 87. -0.00008715 88. -0.00628293 89. -0.00442453 90. -0.01205414 91. -0.02813355 92. -0.05361394 93. 0.08541036 94. -0.02022890 95. -0.00553076 96. -0.02458080 97. -0.08889437 98. -0.00782414 99. -0.00957957 100. -0.07560776 101. -0.03090278 102. -0.04120828 103. 0.07782465 104. 0.04274124 105. 0.00263479 106. -0.10672133 107. 0.00540657 108. -0.01874427 109. -0.02243807 110. -0.00736624 111. 0.00882310 112. -0.00146127 113. -0.00868763 114. 0.02811265 115. -0.01167498 116. -0.00575463 117. 0.00916665 118. -0.00577412 119. -0.00573336 120. 0.02046200 121. 0.01649366 122. 0.01540234 123. -0.00036135 124. 0.00454379 125. -0.06933784 126. 0.03449705 127. -0.00997319 128. 0.01632875 129. -0.11919376 130. 0.05796582 131. 0.04009860 132. 0.01289805 133. 0.03840258 134. -0.01592352 135. -0.02743480 136. 0.04989538 137. 0.02117005 138. -0.07995820 139. 0.00257225 140. 0.01253832 141. -0.00185052 142. 0.02422051 143. 0.00733668 144. -0.03436129 145. -0.00645548 146. 0.00008164 147. -0.00085003 148. 0.00090346 149. 0.00302360 150. 0.00243796 151. -0.00536853 152. 0.00065190 153. 0.00119072 154. -0.00022035 155. 0.00003027 156. 0.00001617 157. 0.00003613 158. 0.00004006 159. 0.00009856 160. -0.00012994 161. -0.00015278 162. -0.00031801 163. 0.00079823 164. -0.00019766 165. -0.00005105 166. 0.00913139 167. -0.01769214 168. -0.00615943 169. -0.00073206 170. 0.00082165 171. -0.00005695 172. -0.00025406 173. 0.00028474 174. -0.00001613 175. 0.00249858 176. -0.00236604 177. -0.00002476 178. -0.00028911 179. -0.00201097 180. 0.00244974 181. 0.00010087 182. -0.00007178 183. -0.00002267 184. 0.00033373 185. -0.00075496 186. 0.00044762 187. -0.00029104 188. -0.00043839 189. 0.00072924 190. -0.00128817 191. 0.00253850 192. -0.00124787 193. -0.00341773 194. 0.00297677 195. 0.00043799 196. 0.00140425 197. 0.00001550 198. -0.00139969 199. 0.00018578 200. 0.00107283 201. -0.00126242 202. 0.00005418 203. 0.00001544 204. -0.00006802 205. 0.00119537 206. -0.00002228 207. -0.00117786 208. 0.00084536 209. -0.00063903 210. -0.00020645 211. -0.00023035 212. 0.00068216 213. -0.00045729 214. 0.00008874 215. -0.00098429 216. 0.00081350 217. 0.00010582 218. -0.00009281 219. -0.00002444 220. 0.00038371 221. -0.00032714 222. -0.00006293 223. -0.00971470 224. 0.07893700 225. 0.02705442 226. -0.06159728 227. 0.27616012 228. -0.10132245 229. 0.32293038 230. -0.05455220 231. -0.18626197 232. 0.13516729 233. -0.22601781 234. 0.17492313 235. -0.15108202 236. -0.04003806 237. 0.03946399 238. -0.03390986 239. 0.04559219 240. 0.03401601 241. 0.00702663 242. 0.07122387 243. 0.09216953 244. -0.01207748 245. 0.00886819 246. -0.09507568 247. -0.12662449 248. 0.19754592 249. 0.19665146 250. -0.12751894 251. -0.08006961 252. -0.04805020 253. -0.13445804 254. -0.02868133 255. -0.05012064 256. -0.11508916 257. -0.02762795 258. -0.01006182 259. -0.04028329 260. -0.00022447 261. -0.01779060 262. -0.06070074 263. -0.16161154 264. 0.17399848 265. -0.19885802 266. 0.13675200 267. 0.04428412 268. 0.08613444 269. -0.01653787 270. 0.02531246 271. 0.17249139 272. -0.04998332 273. 0.23172392 274. 0.00924921 275. -0.01072138 276. -0.06678728 277. -0.02922318 278. -0.02042394 279. -0.04273700 280. -0.04697220 281. 0.03930896 282. 0.00260110 283. -0.04390620 284. 0.04237495 285. -0.05837756 286. 0.06686766 287. -0.06076545 288. -0.00467613 289. 0.06925555 290. 0.00464627 291. 0.00162903 292. -0.00187032 293. 0.00022191 294. 0.00065577 295. 0.00078317 296. 0.00054694 297. 0.00073839 298. 0.00029646 299. 0.00112901 300. 0.00197129 301. -0.01379172 302. 0.02809032 303. -0.00129723 304. 0.00254478 305. -0.02107682 306. 0.00080255 307. -0.01116673 308. -0.01967167 309. 0.00046958 310. 0.00271145 311. -0.00099172 312. 0.00125015 313. 0.00893945 314. 0.01039682 315. 0.00101608 316. 0.00247344 317. -0.01312825 318. -0.00543053 319. -0.00594162 320. 0.00175610 321. -0.03938965 322. -0.04644085 323. 0.00500807 324. -0.00235611 325. 0.00450515 326. -0.00285903 327. 0.00091411 328. 0.00142431 329. -0.00113623 330. -0.00062602 331. -0.00200820 332. -0.00426494 333. 0.00006878 334. -0.00218796 335. 0.00075765 336. 0.00072869 337. 0.00007732 338. 0.00004837 339. -0.00196675 340. -0.00128806 341. -0.00154286 342. -0.00086418 343. 0.00144121 344. 0.00105027 345. 0.00270219 346. 0.00231125 347. -0.00441110 348. -0.00565163 349. -0.00163600 350. -0.00062439 351. -0.00188066 352. -0.00037973 353. 0.00012505 354. -0.00011489 355. -0.00023305 356. -0.00047299 357. 0.00024215 358. 0.00027179 359. 0.00060292 360. 0.00063256 361. -0.00091759 362. 0.00025406 363. -0.00252697 364. -0.00135532 365. 0.00061747 366. 0.00221644 367. -0.00160087 368. -0.00000190 369. -0.00084933 370. 0.00132141 371. 0.00392306 372. 0.00609380 373. 0.00486814 374. 0.00009922 375. 0.00110239 376. -0.00395465 377. -0.00124229 378. -0.00629933 379. -0.00088019 380. 0.00146200 381. -0.00249582 382. -0.00015362 383. 0.00098032 384. -0.00019368 385. 0.00261099 386. 0.00143699 Lambda that maximizes along the TS mode: 0.00001134 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00072854 step = -0.05011852 In cycle 2: lambdaN = -0.00061899 step = -0.00010955 In cycle 3: lambdaN = -0.00044074 step = -0.00017825 In cycle 4: lambdaN = -0.00025046 step = -0.00019028 In cycle 5: lambdaN = -0.00017426 step = -0.00007621 In cycle 6: lambdaN = -0.00016908 step = -0.00000518 In cycle 7: lambdaN = -0.00016906 step = -0.00000002 In cycle 8: lambdaN = -0.00016906 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0502 fct2 99990.0508 fct3 0.0000 lambda1 -0.0508 lambda2 -99990.0508 Using lambda anyway Hessian diagonal increased by 0.0010 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04382554 and components: 1. -0.02388949 2. 0.14660761 3. 0.04647386 4. -0.00822640 5. -0.00213741 6. -0.00733860 7. 0.03752815 8. -0.00213491 9. -0.11039383 10. 0.00048810 11. 0.00347431 12. 0.02704277 13. -0.00305390 14. 0.00393372 15. -0.00204789 16. 0.04882237 17. -0.04817632 18. -0.03245521 19. -0.00111452 20. -0.00115487 21. -0.00147218 22. 0.15506324 23. -0.16281501 24. 0.09569969 25. -0.00581937 26. -0.00626638 27. -0.00611278 28. -0.00159548 29. -0.00840523 30. 0.00634028 31. -0.00155897 32. -0.00085099 33. -0.00094439 34. 0.00184813 35. 0.00012507 36. -0.00365763 37. 0.00014410 38. 0.00000668 39. 0.00004091 40. 0.00000183 41. 0.00023588 42. 0.00007446 43. -0.00014379 44. -0.00017047 45. -0.00338303 46. -0.00111183 47. -0.00546338 48. -0.00037509 49. 0.00054377 50. 0.00155025 51. 0.00474485 52. -0.00048117 53. 0.00027913 54. 0.00000491 55. -0.00008769 56. -0.00009501 57. 0.00001815 58. 0.04439039 59. 0.00008376 60. -0.00023734 61. 0.01539941 62. -0.00002037 63. -0.00014339 64. -0.00212681 65. 0.00275243 66. -0.00014480 67. -0.00012256 68. 0.00043879 69. 0.00000214 70. -0.00074749 71. -0.02001386 72. -0.00122332 73. -0.00009093 74. -0.00003159 75. 0.00039643 76. 0.00055319 77. -0.00033522 78. 0.00271269 79. -0.00045678 80. 0.00080435 81. 0.00057027 82. -0.01720804 83. 0.00195521 84. -0.00001998 85. -0.00001877 86. 0.00047831 87. -0.00008715 88. -0.00628293 89. -0.00442453 90. -0.01205414 91. -0.02813355 92. -0.05361394 93. 0.08541036 94. -0.02022890 95. -0.00553076 96. -0.02458080 97. -0.08889437 98. -0.00782414 99. -0.00957957 100. -0.07560776 101. -0.03090278 102. -0.04120828 103. 0.07782465 104. 0.04274124 105. 0.00263479 106. -0.10672133 107. 0.00540657 108. -0.01874427 109. -0.02243807 110. -0.00736624 111. 0.00882310 112. -0.00146127 113. -0.00868763 114. 0.02811265 115. -0.01167498 116. -0.00575463 117. 0.00916665 118. -0.00577412 119. -0.00573336 120. 0.02046200 121. 0.01649366 122. 0.01540234 123. -0.00036135 124. 0.00454379 125. -0.06933784 126. 0.03449705 127. -0.00997319 128. 0.01632875 129. -0.11919376 130. 0.05796582 131. 0.04009860 132. 0.01289805 133. 0.03840258 134. -0.01592352 135. -0.02743480 136. 0.04989538 137. 0.02117005 138. -0.07995820 139. 0.00257225 140. 0.01253832 141. -0.00185052 142. 0.02422051 143. 0.00733668 144. -0.03436129 145. -0.00645548 146. 0.00008164 147. -0.00085003 148. 0.00090346 149. 0.00302360 150. 0.00243796 151. -0.00536853 152. 0.00065190 153. 0.00119072 154. -0.00022035 155. 0.00003027 156. 0.00001617 157. 0.00003613 158. 0.00004006 159. 0.00009856 160. -0.00012994 161. -0.00015278 162. -0.00031801 163. 0.00079823 164. -0.00019766 165. -0.00005105 166. 0.00913139 167. -0.01769214 168. -0.00615943 169. -0.00073206 170. 0.00082165 171. -0.00005695 172. -0.00025406 173. 0.00028474 174. -0.00001613 175. 0.00249858 176. -0.00236604 177. -0.00002476 178. -0.00028911 179. -0.00201097 180. 0.00244974 181. 0.00010087 182. -0.00007178 183. -0.00002267 184. 0.00033373 185. -0.00075496 186. 0.00044762 187. -0.00029104 188. -0.00043839 189. 0.00072924 190. -0.00128817 191. 0.00253850 192. -0.00124787 193. -0.00341773 194. 0.00297677 195. 0.00043799 196. 0.00140425 197. 0.00001550 198. -0.00139969 199. 0.00018578 200. 0.00107283 201. -0.00126242 202. 0.00005418 203. 0.00001544 204. -0.00006802 205. 0.00119537 206. -0.00002228 207. -0.00117786 208. 0.00084536 209. -0.00063903 210. -0.00020645 211. -0.00023035 212. 0.00068216 213. -0.00045729 214. 0.00008874 215. -0.00098429 216. 0.00081350 217. 0.00010582 218. -0.00009281 219. -0.00002444 220. 0.00038371 221. -0.00032714 222. -0.00006293 223. -0.00971470 224. 0.07893700 225. 0.02705442 226. -0.06159728 227. 0.27616012 228. -0.10132245 229. 0.32293038 230. -0.05455220 231. -0.18626197 232. 0.13516729 233. -0.22601781 234. 0.17492313 235. -0.15108202 236. -0.04003806 237. 0.03946399 238. -0.03390986 239. 0.04559219 240. 0.03401601 241. 0.00702663 242. 0.07122387 243. 0.09216953 244. -0.01207748 245. 0.00886819 246. -0.09507568 247. -0.12662449 248. 0.19754592 249. 0.19665146 250. -0.12751894 251. -0.08006961 252. -0.04805020 253. -0.13445804 254. -0.02868133 255. -0.05012064 256. -0.11508916 257. -0.02762795 258. -0.01006182 259. -0.04028329 260. -0.00022447 261. -0.01779060 262. -0.06070074 263. -0.16161154 264. 0.17399848 265. -0.19885802 266. 0.13675200 267. 0.04428412 268. 0.08613444 269. -0.01653787 270. 0.02531246 271. 0.17249139 272. -0.04998332 273. 0.23172392 274. 0.00924921 275. -0.01072138 276. -0.06678728 277. -0.02922318 278. -0.02042394 279. -0.04273700 280. -0.04697220 281. 0.03930896 282. 0.00260110 283. -0.04390620 284. 0.04237495 285. -0.05837756 286. 0.06686766 287. -0.06076545 288. -0.00467613 289. 0.06925555 290. 0.00464627 291. 0.00162903 292. -0.00187032 293. 0.00022191 294. 0.00065577 295. 0.00078317 296. 0.00054694 297. 0.00073839 298. 0.00029646 299. 0.00112901 300. 0.00197129 301. -0.01379172 302. 0.02809032 303. -0.00129723 304. 0.00254478 305. -0.02107682 306. 0.00080255 307. -0.01116673 308. -0.01967167 309. 0.00046958 310. 0.00271145 311. -0.00099172 312. 0.00125015 313. 0.00893945 314. 0.01039682 315. 0.00101608 316. 0.00247344 317. -0.01312825 318. -0.00543053 319. -0.00594162 320. 0.00175610 321. -0.03938965 322. -0.04644085 323. 0.00500807 324. -0.00235611 325. 0.00450515 326. -0.00285903 327. 0.00091411 328. 0.00142431 329. -0.00113623 330. -0.00062602 331. -0.00200820 332. -0.00426494 333. 0.00006878 334. -0.00218796 335. 0.00075765 336. 0.00072869 337. 0.00007732 338. 0.00004837 339. -0.00196675 340. -0.00128806 341. -0.00154286 342. -0.00086418 343. 0.00144121 344. 0.00105027 345. 0.00270219 346. 0.00231125 347. -0.00441110 348. -0.00565163 349. -0.00163600 350. -0.00062439 351. -0.00188066 352. -0.00037973 353. 0.00012505 354. -0.00011489 355. -0.00023305 356. -0.00047299 357. 0.00024215 358. 0.00027179 359. 0.00060292 360. 0.00063256 361. -0.00091759 362. 0.00025406 363. -0.00252697 364. -0.00135532 365. 0.00061747 366. 0.00221644 367. -0.00160087 368. -0.00000190 369. -0.00084933 370. 0.00132141 371. 0.00392306 372. 0.00609380 373. 0.00486814 374. 0.00009922 375. 0.00110239 376. -0.00395465 377. -0.00124229 378. -0.00629933 379. -0.00088019 380. 0.00146200 381. -0.00249582 382. -0.00015362 383. 0.00098032 384. -0.00019368 385. 0.00261099 386. 0.00143699 Lambda that maximizes along the TS mode: 0.00001161 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00024548 step = 0.00024548 In cycle 2: lambdaN = -0.00074691 step = 0.00050143 In cycle 3: lambdaN = -0.00122725 step = 0.00048034 In cycle 4: lambdaN = -0.00131266 step = 0.00008542 In cycle 5: lambdaN = -0.00131384 step = 0.00000117 In cycle 6: lambdaN = -0.00131384 step = 0.00000000 Lambda that minimizes along all other modes: -0.00131384 Calculated stepsize too large ( 0.4082 > 0.1000). Scaled with 0.2450. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0126373508 RMS(Int)= 0.0050657241 done Storing new coordinates .... done The predicted energy change is .... 0.051986742 Previously predicted energy change .... 0.088084904 Actually observed energy change .... 0.000071446 Ratio of predicted to observed change .... 0.000811103 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000714459 0.0000050000 NO RMS gradient 0.0007997321 0.0001000000 NO MAX gradient 0.0045525005 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0244972412 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0130 Max(Angles) 0.16 Max(Dihed) 1.40 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3718 0.000002 -0.0017 1.3701 2. B(C 4,C 1) 1.4274 -0.000687 0.0019 1.4293 3. B(C 5,C 4) 1.5054 0.000939 0.0005 1.5058 4. B(H 6,C 5) 1.0936 0.000156 -0.0000 1.0936 5. B(H 7,C 5) 1.0907 -0.000154 0.0001 1.0908 6. B(H 8,C 2) 1.0826 -0.000755 -0.0001 1.0824 7. B(C 9,C 0) 1.4957 0.000115 -0.0001 1.4957 8. B(H 10,C 9) 1.0948 0.000159 -0.0001 1.0947 9. B(H 11,H 8) 2.5587 -0.003584 0.0130 2.5717 10. B(H 11,C 9) 1.0929 -0.000254 0.0006 1.0935 11. B(H 12,C 9) 1.0880 -0.000144 0.0000 1.0880 12. B(C 13,C 0) 1.5043 -0.000800 0.0001 1.5044 13. B(H 14,C 13) 1.0867 0.000257 0.0002 1.0869 14. B(H 15,C 13) 1.0898 0.000017 -0.0000 1.0898 15. B(H 16,C 13) 1.0948 -0.000077 0.0000 1.0949 16. B(C 17,C 3) 1.5132 -0.001437 0.0003 1.5135 17. B(C 18,C 17) 1.5458 -0.002886 0.0003 1.5461 18. B(C 18,C 5) 1.5292 -0.001098 0.0001 1.5292 19. B(H 19,C 17) 1.0880 0.000018 -0.0000 1.0880 20. B(H 20,C 17) 1.0908 0.000208 0.0000 1.0909 21. B(H 21,C 4) 1.0868 0.000205 0.0002 1.0870 22. B(C 22,C 3) 1.3747 -0.004553 0.0002 1.3749 23. B(C 23,C 22) 1.4273 0.004184 0.0005 1.4278 24. B(C 23,C 2) 1.3464 -0.003638 -0.0010 1.3455 25. B(H 24,C 3) 1.0846 0.000116 0.0001 1.0847 26. B(H 25,C 2) 1.0807 0.000009 0.0001 1.0808 27. B(H 26,C 23) 1.0834 0.000136 0.0000 1.0834 28. B(H 27,C 22) 1.0869 0.000070 0.0001 1.0870 29. B(Au 28,C 1) 2.0795 0.000262 -0.0004 2.0791 30. B(P 29,Au 28) 2.2929 0.000314 -0.0001 2.2928 31. B(C 30,C 18) 1.5201 -0.000082 -0.0001 1.5200 32. B(C 31,C 18) 1.5267 0.000029 0.0001 1.5268 33. B(O 32,C 30) 1.2052 0.000291 -0.0001 1.2051 34. B(O 33,C 31) 1.2068 -0.000023 0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000038 0.0001 1.3317 36. B(O 35,C 31) 1.3296 0.000077 -0.0001 1.3295 37. B(C 36,O 34) 1.4423 -0.000015 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000001 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000001 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000001 0.0000 1.0880 41. B(C 40,O 35) 1.4430 0.000003 0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000002 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000005 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000002 -0.0000 1.0844 45. B(O 44,P 29) 1.5844 0.000418 -0.0001 1.5843 46. B(O 45,P 29) 1.6070 0.000361 0.0001 1.6071 47. B(O 46,P 29) 1.6049 0.000107 0.0001 1.6050 48. B(C 48,C 47) 1.3905 0.000037 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000005 -0.0000 1.3880 50. B(C 50,C 49) 1.3849 -0.000131 0.0000 1.3849 51. B(C 50,O 45) 1.4027 -0.000125 0.0000 1.4027 52. B(C 51,C 50) 1.3837 -0.000017 0.0000 1.3837 53. B(C 52,C 51) 1.3904 0.000053 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000002 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000000 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000027 0.0000 1.0826 57. B(H 55,C 49) 1.0826 0.000028 -0.0000 1.0826 58. B(H 55,H 25) 3.0629 -0.000286 -0.0130 3.0500 59. B(H 56,C 51) 1.0825 0.000000 0.0000 1.0825 60. B(H 57,C 52) 1.0830 -0.000016 -0.0000 1.0829 61. B(H 57,H 20) 2.9988 0.000152 -0.0108 2.9880 62. B(C 59,C 58) 1.3890 -0.000007 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000003 -0.0000 1.3875 64. B(C 61,C 60) 1.3835 0.000278 -0.0001 1.3834 65. B(C 61,O 46) 1.4086 0.000042 -0.0000 1.4086 66. B(C 62,C 61) 1.3822 0.000023 -0.0000 1.3822 67. B(C 63,C 62) 1.3890 -0.000020 0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000003 0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000000 0.0000 1.0821 70. B(H 65,C 59) 1.0823 -0.000018 -0.0000 1.0822 71. B(H 66,O 32) 2.7578 0.000017 0.0130 2.7708 72. B(H 66,C 60) 1.0827 0.000119 -0.0001 1.0827 73. B(H 67,C 62) 1.0829 -0.000002 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000002 0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000035 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000118 -0.0000 1.3867 77. B(C 72,C 71) 1.3837 0.000080 0.0000 1.3837 78. B(C 72,O 44) 1.4018 0.000204 -0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000097 -0.0000 1.3833 80. B(C 74,C 73) 1.3890 0.000144 -0.0000 1.3890 81. B(C 74,C 69) 1.3872 0.000081 -0.0000 1.3871 82. B(H 75,H 7) 10.1312 -0.000079 0.0062 10.1374 83. B(H 75,C 69) 1.0821 0.000187 -0.0000 1.0821 84. B(H 76,C 70) 1.0822 0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0820 -0.000002 0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000011 0.0000 1.0809 87. B(H 79,C 74) 1.0823 0.000002 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.18 0.000811 -0.00 121.18 89. A(C 9,C 0,C 13) 112.95 -0.000012 0.12 113.08 90. A(C 1,C 0,C 13) 125.51 -0.000914 -0.03 125.48 91. A(C 4,C 1,Au 28) 117.18 0.000032 0.00 117.18 92. A(C 0,C 1,Au 28) 124.38 0.001505 -0.04 124.34 93. A(C 0,C 1,C 4) 118.40 -0.001456 0.04 118.44 94. A(H 8,C 2,H 25) 116.85 0.000535 0.12 116.97 95. A(C 23,C 2,H 25) 122.55 0.000166 0.11 122.66 96. A(H 8,C 2,C 23) 120.51 -0.000741 -0.16 120.35 97. A(C 17,C 3,C 22) 121.94 0.001425 -0.15 121.79 98. A(C 22,C 3,H 24) 119.11 -0.000476 0.03 119.14 99. A(C 17,C 3,H 24) 115.97 -0.000840 0.07 116.04 100. A(C 1,C 4,C 5) 122.19 -0.000335 -0.10 122.09 101. A(C 5,C 4,H 21) 112.72 0.000004 -0.04 112.68 102. A(C 1,C 4,H 21) 118.07 0.000073 -0.14 117.94 103. A(C 4,C 5,H 6) 108.51 -0.000699 -0.02 108.49 104. A(H 6,C 5,C 18) 111.57 -0.000695 0.08 111.65 105. A(H 6,C 5,H 7) 107.16 -0.000026 0.01 107.17 106. A(C 4,C 5,C 18) 109.37 0.000172 0.02 109.40 107. A(H 7,C 5,C 18) 109.29 0.000745 -0.04 109.25 108. A(C 4,C 5,H 7) 110.93 0.000494 -0.05 110.88 109. A(H 10,C 9,H 11) 106.24 -0.001630 -0.08 106.16 110. A(H 11,C 9,H 12) 109.66 0.000057 -0.05 109.61 111. A(C 0,C 9,H 10) 109.07 -0.001170 0.13 109.20 112. A(C 0,C 9,H 12) 112.54 -0.000136 0.05 112.59 113. A(H 10,C 9,H 12) 108.44 -0.000018 0.11 108.55 114. A(C 0,C 9,H 11) 110.66 0.002741 -0.16 110.51 115. A(C 0,C 13,H 14) 114.89 0.000071 -0.14 114.76 116. A(H 15,C 13,H 16) 106.58 -0.000157 0.06 106.63 117. A(H 14,C 13,H 16) 107.71 0.000173 -0.02 107.68 118. A(H 14,C 13,H 15) 108.36 0.000056 -0.01 108.35 119. A(C 0,C 13,H 15) 110.28 -0.000114 0.02 110.31 120. A(C 0,C 13,H 16) 108.67 -0.000041 0.10 108.78 121. A(H 19,C 17,H 20) 108.16 -0.000442 0.02 108.18 122. A(C 3,C 17,H 20) 108.35 0.000236 0.03 108.38 123. A(C 18,C 17,H 20) 109.15 0.001331 0.05 109.20 124. A(C 3,C 17,H 19) 111.49 0.002402 -0.06 111.43 125. A(C 3,C 17,C 18) 109.24 -0.004168 0.03 109.27 126. A(C 18,C 17,H 19) 110.39 0.000691 -0.06 110.32 127. A(C 30,C 18,C 31) 109.59 -0.000752 -0.01 109.58 128. A(C 5,C 18,C 31) 109.34 0.000217 -0.03 109.31 129. A(C 5,C 18,C 17) 105.62 -0.001332 -0.02 105.60 130. A(C 17,C 18,C 30) 110.17 0.000130 0.06 110.23 131. A(C 5,C 18,C 30) 111.48 0.001173 0.03 111.51 132. A(C 17,C 18,C 31) 110.60 0.000580 -0.04 110.56 133. A(C 23,C 22,H 27) 117.44 0.000512 -0.06 117.38 134. A(C 3,C 22,H 27) 116.76 0.000035 -0.10 116.66 135. A(C 3,C 22,C 23) 125.51 -0.000413 0.16 125.67 136. A(C 22,C 23,H 26) 116.95 0.000094 -0.05 116.90 137. A(C 2,C 23,H 26) 119.49 -0.000354 -0.03 119.46 138. A(C 2,C 23,C 22) 123.25 0.000456 0.08 123.33 139. A(C 1,Au 28,P 29) 174.73 -0.000267 -0.01 174.72 140. A(O 45,P 29,O 46) 100.24 -0.000444 0.02 100.26 141. A(O 44,P 29,O 46) 106.51 0.000237 -0.02 106.48 142. A(Au 28,P 29,O 46) 115.42 -0.000570 0.01 115.44 143. A(O 44,P 29,O 45) 102.50 -0.000282 0.03 102.53 144. A(Au 28,P 29,O 45) 115.15 0.000792 -0.09 115.07 145. A(Au 28,P 29,O 44) 115.19 0.000208 0.05 115.24 146. A(O 32,C 30,O 34) 124.59 0.000083 -0.00 124.59 147. A(C 18,C 30,O 32) 124.89 -0.000074 0.03 124.93 148. A(C 18,C 30,O 34) 110.46 -0.000009 -0.03 110.43 149. A(O 33,C 31,O 35) 124.33 -0.000083 0.01 124.33 150. A(C 18,C 31,O 35) 110.70 0.000021 0.01 110.71 151. A(C 18,C 31,O 33) 124.90 0.000056 -0.01 124.89 152. A(C 30,O 34,C 36) 115.97 -0.000014 0.00 115.97 153. A(C 31,O 35,C 40) 116.09 0.000002 0.00 116.09 154. A(H 37,C 36,H 38) 110.86 -0.000000 0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000000 0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000001 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000001 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 0.000001 -0.00 110.87 159. A(O 34,C 36,H 39) 110.06 0.000001 0.00 110.06 160. A(H 42,C 40,H 43) 110.89 0.000003 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000001 0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000005 -0.00 105.41 163. A(H 41,C 40,H 42) 109.56 -0.000004 0.00 109.56 164. A(O 35,C 40,H 42) 110.08 0.000002 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000008 -0.00 109.95 166. A(P 29,O 44,C 72) 128.99 0.000413 0.02 129.00 167. A(P 29,O 45,C 50) 118.35 0.000333 -0.06 118.29 168. A(P 29,O 46,C 61) 118.26 -0.000083 -0.05 118.21 169. A(C 52,C 47,H 53) 120.03 0.000005 0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000011 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000016 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000019 -0.00 119.60 173. A(C 47,C 48,H 54) 120.13 0.000005 0.00 120.14 174. A(C 47,C 48,C 49) 120.26 -0.000025 -0.00 120.26 175. A(C 50,C 49,H 55) 119.43 -0.000163 0.01 119.43 176. A(C 48,C 49,H 55) 121.74 0.000127 -0.01 121.73 177. A(C 48,C 49,C 50) 118.83 0.000034 0.01 118.83 178. A(C 49,C 50,C 51) 121.92 0.000037 -0.01 121.91 179. A(O 45,C 50,C 51) 119.89 0.000321 0.00 119.90 180. A(O 45,C 50,C 49) 118.17 -0.000358 0.01 118.17 181. A(C 52,C 51,H 56) 121.51 0.000027 0.00 121.52 182. A(C 50,C 51,H 56) 119.83 0.000012 -0.00 119.83 183. A(C 50,C 51,C 52) 118.64 -0.000036 0.00 118.64 184. A(C 51,C 52,H 57) 119.35 0.000031 0.01 119.36 185. A(C 47,C 52,H 57) 120.24 -0.000035 -0.01 120.23 186. A(C 47,C 52,C 51) 120.41 0.000005 0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000017 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000013 -0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000031 0.00 120.08 190. A(C 60,C 59,H 65) 119.10 -0.000027 0.00 119.10 191. A(C 58,C 59,H 65) 120.71 0.000021 0.01 120.72 192. A(C 58,C 59,C 60) 120.20 0.000006 -0.01 120.18 193. A(C 61,C 60,H 66) 120.52 0.000094 -0.04 120.48 194. A(C 59,C 60,H 66) 120.79 -0.000067 0.03 120.82 195. A(C 59,C 60,C 61) 118.68 -0.000027 0.01 118.70 196. A(C 60,C 61,C 62) 122.18 -0.000052 -0.00 122.18 197. A(O 46,C 61,C 62) 119.40 -0.000109 0.02 119.42 198. A(O 46,C 61,C 60) 118.41 0.000161 -0.02 118.39 199. A(C 63,C 62,H 67) 121.43 -0.000009 -0.00 121.43 200. A(C 61,C 62,H 67) 120.06 -0.000008 0.01 120.06 201. A(C 61,C 62,C 63) 118.51 0.000017 -0.00 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000016 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000008 -0.00 120.18 204. A(C 58,C 63,C 62) 120.35 0.000024 0.00 120.36 205. A(C 74,C 69,H 75) 120.05 0.000048 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000024 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000072 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000039 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000011 -0.00 119.55 210. A(C 69,C 70,H 76) 120.20 -0.000028 0.00 120.20 211. A(C 70,C 71,C 72) 118.89 0.000066 0.00 118.89 212. A(C 72,C 71,H 77) 119.46 -0.000043 -0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000023 -0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000112 0.00 121.98 215. A(O 44,C 72,C 73) 122.23 0.000123 0.01 122.24 216. A(O 44,C 72,C 71) 115.79 -0.000012 -0.01 115.77 217. A(C 72,C 73,C 74) 118.38 0.000045 -0.00 118.38 218. A(C 74,C 73,H 78) 120.77 -0.000021 -0.00 120.76 219. A(C 72,C 73,H 78) 120.85 -0.000024 0.01 120.86 220. A(C 69,C 74,C 73) 120.68 0.000035 0.00 120.68 221. A(C 73,C 74,H 79) 119.21 -0.000014 -0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000021 -0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -4.94 -0.001286 0.40 -4.54 224. D(Au 28,C 1,C 0,C 13) -177.67 -0.000101 -0.35 -178.02 225. D(C 4,C 1,C 0,C 13) 4.56 -0.002658 -0.48 4.08 226. D(C 4,C 1,C 0,C 9) 177.29 -0.003843 0.27 177.56 227. D(C 5,C 4,C 1,Au 28) 28.70 0.000406 0.74 29.44 0.28 228. D(H 21,C 4,C 1,Au 28) 177.24 -0.000120 -0.00 177.24 229. D(C 5,C 4,C 1,C 0) -153.37 0.002816 0.85 -152.52 0.32 230. D(H 21,C 4,C 1,C 0) -4.83 0.002289 0.11 -4.72 231. D(H 6,C 5,C 4,C 1) 84.83 -0.000585 -0.67 84.16 232. D(H 7,C 5,C 4,H 21) 177.31 0.000060 0.10 177.41 233. D(H 7,C 5,C 4,C 1) -32.64 -0.000414 -0.63 -33.27 234. D(H 6,C 5,C 4,H 21) -65.22 -0.000111 0.06 -65.16 235. D(C 18,C 5,C 4,C 1) -153.26 -0.001767 -0.56 -153.82 236. D(H 10,C 9,C 0,C 13) 64.01 0.000155 -1.40 62.60 237. D(H 10,C 9,C 0,C 1) -109.57 0.001274 -1.40 -110.97 238. D(H 11,C 9,C 0,C 13) -52.52 0.001253 -1.40 -53.92 239. D(H 11,C 9,C 0,C 1) 133.91 0.002371 -1.40 132.50 240. D(H 12,C 9,C 0,C 1) 10.82 0.000363 -1.40 9.42 241. D(H 16,C 13,C 0,C 1) 92.91 -0.000220 -1.36 91.55 242. D(H 14,C 13,C 0,C 9) 158.95 0.000581 -1.40 157.54 243. D(H 15,C 13,C 0,C 9) 36.15 0.000544 -1.40 34.74 244. D(H 14,C 13,C 0,C 1) -27.81 -0.000460 -1.32 -29.12 245. D(H 15,C 13,C 0,C 1) -150.61 -0.000497 -1.22 -151.83 246. D(H 20,C 17,C 3,C 22) 139.40 0.001340 -0.24 139.16 247. D(C 18,C 17,C 3,C 22) -101.80 0.000700 -0.14 -101.93 248. D(C 18,C 17,C 3,H 24) 97.92 0.000471 -0.00 97.92 249. D(H 19,C 17,C 3,H 24) -139.81 0.000072 -0.10 -139.91 250. D(H 19,C 17,C 3,C 22) 20.48 0.000301 -0.24 20.24 251. D(C 17,C 18,C 5,H 6) 173.71 0.000031 -0.09 173.62 252. D(C 17,C 18,C 5,H 7) -67.96 0.000049 -0.05 -68.01 253. D(C 17,C 18,C 5,C 4) 53.66 0.001233 -0.13 53.53 254. D(C 30,C 18,C 5,H 7) 51.68 0.000030 0.03 51.72 255. D(C 30,C 18,C 17,H 20) -28.62 -0.000121 0.24 -28.39 256. D(C 30,C 18,C 5,C 4) 173.31 0.001214 -0.04 173.26 257. D(C 30,C 18,C 17,C 3) -146.93 0.001246 0.15 -146.78 258. D(C 30,C 18,C 17,H 19) 90.13 0.000571 0.25 90.39 259. D(C 5,C 18,C 17,H 20) 91.88 0.000564 0.30 92.18 260. D(C 5,C 18,C 17,H 19) -149.36 0.001255 0.31 -149.04 261. D(C 5,C 18,C 17,C 3) -26.42 0.001930 0.21 -26.21 262. D(C 30,C 18,C 5,H 6) -66.64 0.000013 -0.00 -66.65 263. D(H 27,C 22,C 3,H 24) 171.56 0.000962 0.03 171.59 264. D(H 27,C 22,C 3,C 17) 11.87 0.000779 0.16 12.03 265. D(C 23,C 22,C 3,H 24) -14.84 0.002461 0.13 -14.71 266. D(C 23,C 22,C 3,C 17) -174.53 0.002277 0.27 -174.26 267. D(H 26,C 23,C 22,H 27) 1.87 -0.000082 -0.04 1.84 268. D(H 26,C 23,C 22,C 3) -171.69 -0.001561 -0.14 -171.82 269. D(C 2,C 23,C 22,H 27) 175.46 0.001924 0.15 175.61 270. D(C 2,C 23,C 22,C 3) 1.90 0.000445 0.05 1.95 271. D(H 26,C 23,C 2,H 25) -176.01 -0.000397 -0.18 -176.19 272. D(H 26,C 23,C 2,H 8) 0.58 -0.001223 0.33 0.91 273. D(C 22,C 23,C 2,H 25) 10.57 -0.002480 -0.37 10.19 274. D(C 22,C 23,C 2,H 8) -172.85 -0.003306 0.13 -172.71 275. D(P 29,Au 28,C 1,C 4) 34.93 0.000986 -0.00 34.93 276. D(P 29,Au 28,C 1,C 0) -142.86 -0.001512 -0.14 -143.00 277. D(O 46,P 29,Au 28,C 1) -73.71 0.000017 -0.29 -74.00 278. D(O 45,P 29,Au 28,C 1) 42.43 -0.000407 -0.32 42.11 279. D(O 44,P 29,Au 28,C 1) 161.45 0.000005 -0.31 161.14 280. D(O 34,C 30,C 18,C 17) -70.62 -0.000423 0.41 -70.22 281. D(O 34,C 30,C 18,C 5) 172.46 0.000425 0.37 172.83 282. D(O 32,C 30,C 18,C 31) -131.46 -0.000103 0.47 -130.99 283. D(O 32,C 30,C 18,C 17) 106.64 -0.000418 0.48 107.12 284. D(O 32,C 30,C 18,C 5) -10.28 0.000430 0.45 -9.83 285. D(O 33,C 31,C 18,C 5) 104.59 -0.000732 -0.21 104.38 286. D(O 35,C 31,C 18,C 17) 171.55 0.000539 -0.13 171.42 287. D(O 35,C 31,C 18,C 5) -72.55 -0.000616 -0.20 -72.75 288. D(O 33,C 31,C 18,C 30) -132.95 0.000381 -0.20 -133.15 289. D(O 33,C 31,C 18,C 17) -11.30 0.000422 -0.15 -11.45 290. D(C 36,O 34,C 30,C 18) 178.46 -0.000011 0.09 178.55 291. D(C 36,O 34,C 30,O 32) 1.19 -0.000010 0.01 1.20 292. D(C 40,O 35,C 31,O 33) 1.35 0.000063 -0.02 1.32 293. D(C 40,O 35,C 31,C 18) 178.51 -0.000048 -0.04 178.47 294. D(H 39,C 36,O 34,C 30) -60.18 -0.000000 -0.08 -60.26 295. D(H 38,C 36,O 34,C 30) 60.58 -0.000001 -0.08 60.50 296. D(H 37,C 36,O 34,C 30) -179.83 -0.000001 -0.08 -179.91 297. D(H 43,C 40,O 35,C 31) -179.79 -0.000006 0.03 -179.76 298. D(H 42,C 40,O 35,C 31) -60.15 0.000002 0.03 -60.12 299. D(H 41,C 40,O 35,C 31) 60.64 -0.000007 0.03 60.67 300. D(C 72,O 44,P 29,O 46) 32.33 0.000014 0.09 32.42 301. D(C 72,O 44,P 29,O 45) -72.47 0.000527 0.07 -72.41 302. D(C 72,O 44,P 29,Au 28) 161.69 -0.000392 0.12 161.82 303. D(C 50,O 45,P 29,O 46) 92.22 0.000311 0.07 92.29 304. D(C 50,O 45,P 29,O 44) -158.16 0.000353 0.06 -158.10 305. D(C 50,O 45,P 29,Au 28) -32.30 0.000891 0.09 -32.21 306. D(C 61,O 46,P 29,O 45) -160.79 -0.000286 0.06 -160.73 307. D(C 61,O 46,P 29,O 44) 92.78 0.000114 0.03 92.80 308. D(C 61,O 46,P 29,Au 28) -36.45 0.000070 -0.03 -36.48 309. D(H 54,C 48,C 47,H 53) -0.00 -0.000042 0.01 0.00 310. D(H 54,C 48,C 47,C 52) 178.96 -0.000068 0.04 179.00 311. D(C 49,C 48,C 47,H 53) -179.33 -0.000044 -0.03 -179.36 312. D(C 49,C 48,C 47,C 52) -0.37 -0.000070 0.00 -0.37 313. D(H 55,C 49,C 48,H 54) -0.39 -0.000125 0.06 -0.34 314. D(H 55,C 49,C 48,C 47) 178.94 -0.000123 0.10 179.03 315. D(C 50,C 49,C 48,H 54) -179.41 0.000030 0.00 -179.41 316. D(C 50,C 49,C 48,C 47) -0.08 0.000032 0.05 -0.04 317. D(C 51,C 50,C 49,H 55) -178.55 0.000225 -0.10 -178.65 318. D(C 51,C 50,C 49,C 48) 0.49 0.000076 -0.05 0.44 319. D(O 45,C 50,C 49,H 55) -0.12 0.000227 -0.06 -0.18 320. D(O 45,C 50,C 49,C 48) 178.92 0.000078 -0.00 178.91 321. D(C 51,C 50,O 45,P 29) -78.16 0.001027 -0.08 -78.24 322. D(C 49,C 50,O 45,P 29) 103.38 0.001030 -0.12 103.26 323. D(H 56,C 51,C 50,C 49) 178.29 -0.000015 0.03 178.32 324. D(H 56,C 51,C 50,O 45) -0.10 -0.000007 -0.02 -0.12 325. D(C 52,C 51,C 50,C 49) -0.44 -0.000144 0.01 -0.43 326. D(C 52,C 51,C 50,O 45) -178.84 -0.000135 -0.04 -178.88 327. D(H 57,C 52,C 51,H 56) 0.28 -0.000002 0.05 0.33 328. D(H 57,C 52,C 51,C 50) 179.00 0.000128 0.06 179.06 329. D(C 47,C 52,C 51,H 56) -178.74 -0.000027 0.02 -178.72 330. D(C 47,C 52,C 51,C 50) -0.02 0.000104 0.04 0.01 331. D(H 57,C 52,C 47,H 53) 0.37 -0.000051 -0.04 0.33 332. D(H 57,C 52,C 47,C 48) -178.59 -0.000025 -0.07 -178.66 333. D(C 51,C 52,C 47,H 53) 179.38 -0.000026 -0.01 179.38 334. D(C 51,C 52,C 47,C 48) 0.42 0.000001 -0.04 0.38 335. D(H 65,C 59,C 58,H 64) -0.01 0.000007 0.02 0.01 336. D(H 65,C 59,C 58,C 63) 179.51 0.000014 0.03 179.54 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000002 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000005 0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.42 0.000004 -0.02 -0.44 340. D(H 66,C 60,C 59,C 58) 179.40 0.000013 0.00 179.40 341. D(C 61,C 60,C 59,H 65) -179.95 -0.000011 -0.03 -179.98 342. D(C 61,C 60,C 59,C 58) -0.13 -0.000002 -0.01 -0.14 343. D(C 62,C 61,C 60,H 66) -178.96 -0.000019 -0.00 -178.96 344. D(C 62,C 61,C 60,C 59) 0.57 -0.000004 0.01 0.58 345. D(O 46,C 61,C 60,H 66) -0.02 -0.000013 0.04 0.01 346. D(O 46,C 61,C 60,C 59) 179.51 0.000001 0.05 179.55 347. D(C 62,C 61,O 46,P 29) -82.93 -0.000038 0.20 -82.74 348. D(C 60,C 61,O 46,P 29) 98.10 -0.000043 0.16 98.26 349. D(C 63,C 62,C 61,O 46) -179.48 -0.000001 -0.04 -179.52 350. D(H 67,C 62,C 61,C 60) 178.61 0.000007 0.00 178.61 351. D(H 67,C 62,C 61,O 46) -0.31 -0.000001 -0.04 -0.35 352. D(C 63,C 62,C 61,C 60) -0.56 0.000007 -0.00 -0.56 353. D(H 68,C 63,C 62,H 67) 0.68 -0.000000 -0.00 0.68 354. D(H 68,C 63,C 62,C 61) 179.83 0.000000 0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.05 -0.000004 -0.01 -179.06 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000004 -0.01 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000002 0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000005 -0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.84 0.000006 0.01 179.86 360. D(C 62,C 63,C 58,C 59) 0.32 -0.000001 0.01 0.32 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000003 -0.01 0.06 362. D(H 76,C 70,C 69,C 74) -179.66 0.000006 -0.01 -179.67 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000014 -0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000006 -0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.12 0.000004 0.00 0.13 366. D(H 77,C 71,C 70,C 69) -179.87 0.000015 -0.00 -179.87 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000009 0.01 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 0.000002 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.36 -0.000010 0.01 179.37 370. D(C 73,C 72,C 71,C 70) -0.48 0.000003 0.01 -0.48 371. D(O 44,C 72,C 71,H 77) 0.47 0.000027 -0.01 0.46 372. D(O 44,C 72,C 71,C 70) -179.37 0.000040 -0.01 -179.38 373. D(C 73,C 72,O 44,P 29) 38.44 0.000018 -0.23 38.21 374. D(C 71,C 72,O 44,P 29) -142.68 -0.000022 -0.21 -142.89 375. D(H 78,C 73,C 72,C 71) -179.01 0.000011 -0.01 -179.02 376. D(H 78,C 73,C 72,O 44) -0.20 -0.000030 0.01 -0.19 377. D(C 74,C 73,C 72,C 71) 0.67 -0.000003 -0.01 0.67 378. D(C 74,C 73,C 72,O 44) 179.49 -0.000044 0.01 179.50 379. D(H 79,C 74,C 73,H 78) -0.40 -0.000003 0.00 -0.40 380. D(H 79,C 74,C 73,C 72) 179.91 0.000011 -0.00 179.91 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000016 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000002 0.00 -0.35 383. D(H 79,C 74,C 69,H 75) -0.14 0.000001 0.00 -0.13 384. D(H 79,C 74,C 69,C 70) 179.59 -0.000007 0.01 179.60 385. D(C 73,C 74,C 69,H 75) -179.86 0.000014 -0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 0.000005 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.055 %) Internal coordinates : 0.000 s ( 0.099 %) B/P matrices and projection : 0.036 s (39.281 %) Hessian update/contruction : 0.014 s (15.387 %) Making the step : 0.034 s (37.364 %) Converting the step to Cartesian: 0.004 s ( 3.931 %) Storing new data : 0.000 s ( 0.090 %) Checking convergence : 0.000 s ( 0.212 %) Final printing : 0.003 s ( 3.579 %) Total time : 0.092 s Time for energy+gradient : 1.886 s Time for complete geometry iter : 2.251 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.487103 -0.632255 -3.594255 C -0.330974 -0.646623 -2.233255 C 2.276433 -0.353989 -3.428122 C 1.773043 -1.995383 -1.005456 C -0.194317 -1.908927 -1.576831 C -0.613522 -2.115039 -0.145315 H -1.685927 -2.328313 -0.124576 H -0.454093 -1.208892 0.440613 H 2.342756 0.181819 -4.366318 C -0.693615 0.650064 -4.335832 H -1.715592 0.679118 -4.727178 H -0.032321 0.700717 -5.205311 H -0.538986 1.525177 -3.708050 C -0.620244 -1.848143 -4.470075 H -0.118465 -2.736330 -4.094925 H -0.242818 -1.637251 -5.470417 H -1.682740 -2.088486 -4.579908 C 1.681889 -2.888517 0.213067 C 0.201381 -3.257725 0.461705 H 2.281277 -3.788455 0.092637 H 2.064344 -2.337686 1.073518 H -0.298651 -2.808829 -2.177509 C 2.174180 -2.477963 -2.228795 C 2.399573 -1.693483 -3.400286 H 1.835445 -0.929994 -0.811608 H 2.155259 0.239025 -2.532779 H 2.580611 -2.231371 -4.323182 H 2.228981 -3.558546 -2.332751 Au -0.215033 1.057409 -1.047565 P 0.055304 2.833545 0.377107 C -0.062611 -3.400353 1.951783 C -0.152319 -4.562767 -0.247425 O -0.680890 -2.611982 2.621465 O 0.543820 -5.115528 -1.063637 O 0.534614 -4.491479 2.427313 O -1.363147 -4.979237 0.110558 C 0.388053 -4.725551 3.842931 H 0.933117 -5.641559 4.042761 H -0.664523 -4.838410 4.093816 H 0.808659 -3.893899 4.404292 C -1.829855 -6.190551 -0.519790 H -1.161147 -7.014716 -0.280961 H -1.873009 -6.057315 -1.598712 H -2.819372 -6.364967 -0.111834 O -0.433562 4.231536 -0.185577 O 1.574359 3.140962 0.802256 O -0.617593 2.664546 1.824381 C 4.268633 -0.013902 1.093128 C 4.285666 0.823405 -0.016787 C 3.381024 1.871394 -0.116173 C 2.466780 2.063766 0.906155 C 2.436750 1.248357 2.023724 C 3.348860 0.202477 2.110282 H 4.982534 -0.823739 1.171580 H 5.012094 0.667475 -0.804177 H 3.383096 2.547068 -0.962085 H 1.725452 1.445904 2.815437 H 3.345690 -0.433533 2.986768 C -4.244911 0.650307 2.107487 C -3.055091 -0.016786 2.369658 C -1.843877 0.653160 2.273502 C -1.850140 1.988129 1.910728 C -3.021381 2.675613 1.653588 C -4.226676 1.992489 1.754133 H -5.188148 0.125745 2.185973 H -3.057823 -1.061210 2.653223 H -0.911091 0.145851 2.484934 H -2.987824 3.726376 1.393929 H -5.153323 2.516380 1.558787 C -1.417463 7.762774 1.769631 C -2.137917 7.329450 0.664737 C -1.796511 6.145360 0.028869 C -0.729958 5.409449 0.514145 C 0.009860 5.824734 1.606726 C -0.348202 7.011068 2.234151 H -1.686136 8.686575 2.264893 H -2.969887 7.913839 0.293912 H -2.340809 5.787269 -0.835043 H 0.849492 5.243434 1.961053 H 0.220567 7.347923 3.091164 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.920491 -1.194790 -6.792158 1 C 6.0000 0 12.011 -0.625450 -1.221941 -4.220240 2 C 6.0000 0 12.011 4.301834 -0.668942 -6.478211 3 C 6.0000 0 12.011 3.350565 -3.770727 -1.900037 4 C 6.0000 0 12.011 -0.367207 -3.607349 -2.979779 5 C 6.0000 0 12.011 -1.159389 -3.996844 -0.274605 6 H 1.0000 0 1.008 -3.185940 -4.399875 -0.235414 7 H 1.0000 0 1.008 -0.858111 -2.284474 0.832638 8 H 1.0000 0 1.008 4.427167 0.343588 -8.251146 9 C 6.0000 0 12.011 -1.310743 1.228442 -8.193536 10 H 1.0000 0 1.008 -3.241998 1.283346 -8.933072 11 H 1.0000 0 1.008 -0.061078 1.324164 -9.836612 12 H 1.0000 0 1.008 -1.018537 2.882166 -7.007199 13 C 6.0000 0 12.011 -1.172091 -3.492484 -8.447217 14 H 1.0000 0 1.008 -0.223866 -5.170915 -7.738287 15 H 1.0000 0 1.008 -0.458859 -3.093955 -10.337590 16 H 1.0000 0 1.008 -3.179918 -3.946666 -8.654772 17 C 6.0000 0 12.011 3.178310 -5.458507 0.402638 18 C 6.0000 0 12.011 0.380555 -6.156208 0.872496 19 H 1.0000 0 1.008 4.310989 -7.159142 0.175059 20 H 1.0000 0 1.008 3.901045 -4.417586 2.028655 21 H 1.0000 0 1.008 -0.564369 -5.307917 -4.114896 22 C 6.0000 0 12.011 4.108605 -4.682672 -4.211811 23 C 6.0000 0 12.011 4.534535 -3.200219 -6.425609 24 H 1.0000 0 1.008 3.468489 -1.757435 -1.533717 25 H 1.0000 0 1.008 4.072850 0.451691 -4.786258 26 H 1.0000 0 1.008 4.876647 -4.216680 -8.169631 27 H 1.0000 0 1.008 4.212164 -6.724677 -4.408261 28 Au 79.0000 0 196.966 -0.406354 1.998213 -1.979612 29 P 15.0000 0 30.974 0.104510 5.354625 0.712628 30 C 6.0000 0 12.011 -0.118318 -6.425735 3.688336 31 C 6.0000 0 12.011 -0.287842 -8.622380 -0.467566 32 O 8.0000 0 15.999 -1.286696 -4.935931 4.953851 33 O 8.0000 0 15.999 1.027670 -9.666948 -2.009983 34 O 8.0000 0 15.999 1.010273 -8.487665 4.586957 35 O 8.0000 0 15.999 -2.575975 -9.409395 0.208924 36 C 6.0000 0 12.011 0.733313 -8.929998 7.262087 37 H 1.0000 0 1.008 1.763335 -10.661002 7.639711 38 H 1.0000 0 1.008 -1.255767 -9.143271 7.736190 39 H 1.0000 0 1.008 1.528145 -7.358403 8.322906 40 C 6.0000 0 12.011 -3.457924 -11.698446 -0.982261 41 H 1.0000 0 1.008 -2.194249 -13.255893 -0.530940 42 H 1.0000 0 1.008 -3.539474 -11.446667 -3.021129 43 H 1.0000 0 1.008 -5.327841 -12.028044 -0.211336 44 O 8.0000 0 15.999 -0.819313 7.996444 -0.350690 45 O 8.0000 0 15.999 2.975107 5.935557 1.516044 46 O 8.0000 0 15.999 -1.167081 5.035262 3.447580 47 C 6.0000 0 12.011 8.066548 -0.026271 2.065712 48 C 6.0000 0 12.011 8.098735 1.556011 -0.031723 49 C 6.0000 0 12.011 6.389209 3.536423 -0.219535 50 C 6.0000 0 12.011 4.661538 3.899952 1.712384 51 C 6.0000 0 12.011 4.604791 2.359052 3.824285 52 C 6.0000 0 12.011 6.328427 0.382627 3.987856 53 H 1.0000 0 1.008 9.415625 -1.556641 2.213966 54 H 1.0000 0 1.008 9.471484 1.261345 -1.519674 55 H 1.0000 0 1.008 6.393126 4.813260 -1.818077 56 H 1.0000 0 1.008 3.260633 2.732363 5.320405 57 H 1.0000 0 1.008 6.322438 -0.819259 5.644174 58 C 6.0000 0 12.011 -8.021719 1.228902 3.982573 59 C 6.0000 0 12.011 -5.773285 -0.031721 4.478005 60 C 6.0000 0 12.011 -3.484422 1.234294 4.296296 61 C 6.0000 0 12.011 -3.496258 3.757018 3.610753 62 C 6.0000 0 12.011 -5.709583 5.056176 3.124829 63 C 6.0000 0 12.011 -7.987260 3.765259 3.314831 64 H 1.0000 0 1.008 -9.804179 0.237624 4.130889 65 H 1.0000 0 1.008 -5.778449 -2.005396 5.013865 66 H 1.0000 0 1.008 -1.721712 0.275619 4.695846 67 H 1.0000 0 1.008 -5.646169 7.041830 2.634145 68 H 1.0000 0 1.008 -9.738368 4.755269 2.945680 69 C 6.0000 0 12.011 -2.678617 14.669518 3.344117 70 C 6.0000 0 12.011 -4.040077 13.850652 1.256171 71 C 6.0000 0 12.011 -3.394913 11.613046 0.054554 72 C 6.0000 0 12.011 -1.379422 10.222378 0.971592 73 C 6.0000 0 12.011 0.018632 11.007151 3.036273 74 C 6.0000 0 12.011 -0.658006 13.248999 4.221934 75 H 1.0000 0 1.008 -3.186335 16.415247 4.280028 76 H 1.0000 0 1.008 -5.612274 14.954988 0.555413 77 H 1.0000 0 1.008 -4.423488 10.936354 -1.578003 78 H 1.0000 0 1.008 1.605307 9.908654 3.705853 79 H 1.0000 0 1.008 0.416812 13.885563 5.841453 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370001653483 0.00000000 0.00000000 C 1 2 0 2.782474030782 80.12769186 0.00000000 C 2 1 3 2.784515600294 121.95360638 319.70990302 C 2 1 3 1.429327637115 118.45014908 266.84852546 C 5 2 1 1.505806445336 122.06371829 207.44917999 H 6 5 2 1.093602991250 108.52499459 84.18020032 H 6 5 2 1.090794073481 110.87061515 326.73556145 H 3 1 2 1.082451732718 93.35986732 207.88596456 C 1 2 3 1.495635857108 121.15112403 270.52286433 H 10 1 2 1.094728895201 109.20229584 248.84582347 H 10 1 2 1.093557896445 110.51449391 132.36882338 H 10 1 2 1.088045508669 112.57409449 9.44247041 C 1 2 3 1.504383455727 125.44794449 97.44918175 H 14 1 2 1.086920525972 114.74982431 330.97010851 H 14 1 2 1.089775322939 110.32485367 208.23636710 H 14 1 2 1.094863745414 108.76633686 91.58756035 C 4 2 1 1.513537950335 126.53506720 224.76273633 C 6 5 2 1.529141143575 109.34822965 206.21821286 H 18 4 2 1.087959861750 111.45800015 137.39063155 H 18 4 2 1.090899995520 108.41744532 256.33966481 H 5 2 1 1.086978737180 117.91640845 355.27556680 C 4 2 1 1.374900480591 89.89332960 355.62489899 C 3 1 2 1.345429867589 89.57437136 87.51593124 H 4 2 1 1.084676959370 69.29897979 117.04411732 H 3 1 2 1.080734378042 89.59787586 324.86668703 H 24 3 1 1.083437237961 119.46842598 94.55259460 H 23 4 2 1.086953757621 116.66303744 237.64157237 Au 2 1 3 2.079188876991 124.35217214 84.73421613 P 29 2 1 2.292909708395 174.71893637 217.00187389 C 19 6 5 1.519989673275 111.51342480 173.22227305 C 19 6 5 1.526795483390 109.32387526 294.53217757 O 31 19 6 1.205101881777 124.92410266 350.18343929 O 32 19 6 1.206795951435 124.89075394 104.35624802 O 31 19 6 1.331676500890 110.42965489 172.84989900 O 32 19 6 1.329549925786 110.71173811 287.22612384 C 35 31 19 1.442304729108 115.96909179 178.54820657 H 37 35 31 1.084480401704 105.47752869 180.09092701 H 37 35 31 1.087931975387 109.96762935 60.50021704 H 37 35 31 1.087971539882 110.06485267 299.74161481 C 36 32 19 1.443064504292 116.09489490 178.47168406 H 41 36 32 1.087868650675 109.95188419 60.67205833 H 41 36 32 1.087974112904 110.07258959 299.87883352 H 41 36 32 1.084432158561 105.41378931 180.23981721 O 30 29 2 1.584291691485 115.24397212 161.14231349 O 30 29 2 1.607103835682 115.08656101 42.10201402 O 30 29 2 1.604977641590 115.42247770 285.99933082 C 21 18 4 3.203005714127 127.76541813 331.33727925 C 48 21 18 1.390426012969 116.13170637 33.62062390 C 49 48 21 1.387996922527 120.25528380 80.86554915 C 50 49 48 1.384919918665 118.83414194 359.96475531 C 51 50 49 1.383747008754 121.91503750 0.44366891 C 48 21 18 1.388310936990 70.22200359 148.10043722 H 48 21 18 1.082425687125 84.92478767 272.56247058 H 49 48 21 1.082586747116 120.13715687 260.23372529 H 50 49 48 1.082638351004 121.73001632 179.03092430 H 52 51 50 1.082487414422 119.82908881 178.32359359 H 53 48 21 1.082934664587 120.22434520 71.88478216 C 47 30 29 4.158695055297 118.55959532 323.89990513 C 59 47 30 1.389035034534 59.88927816 97.67523013 C 60 59 47 1.387484652420 120.18445530 359.89278279 C 61 60 59 1.383396040492 118.69636862 359.85980756 C 62 61 60 1.382230434648 122.18012012 0.58018609 C 59 47 30 1.388036808995 60.18956026 277.48066017 H 59 47 30 1.082137543870 179.74169144 164.62886927 H 60 59 47 1.082237210683 120.71495613 179.73336386 H 61 60 59 1.082661497625 120.81884278 179.39941099 H 63 62 61 1.082890528808 120.06396236 178.61183441 H 64 59 47 1.082263619654 120.18404311 180.39535975 C 45 30 29 4.154581122443 130.99129142 160.39480311 C 70 45 30 1.388384922394 58.87483962 218.39389866 C 71 70 45 1.386706861767 120.24270169 0.22841980 C 72 71 70 1.383687165812 118.88746512 359.97189762 C 73 72 71 1.383302779989 121.97705345 359.52241176 C 70 45 30 1.387141524051 60.95096473 38.49014697 H 70 45 30 1.082070604061 178.98688459 210.00389362 H 71 70 45 1.082219000888 120.20364621 180.23356815 H 72 71 70 1.082050336473 121.65761956 180.13253217 H 74 73 72 1.080943562454 120.85612664 180.98005068 H 75 70 45 1.082330962797 120.10466988 179.69587692 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588927928103 0.00000000 0.00000000 C 1 2 0 5.258113892926 80.12769186 0.00000000 C 2 1 3 5.261971900188 121.95360638 319.70990302 C 2 1 3 2.701037789793 118.45014908 266.84852546 C 5 2 1 2.845561792379 122.06371829 207.44917999 H 6 5 2 2.066610152699 108.52499459 84.18020032 H 6 5 2 2.061302067384 110.87061515 326.73556145 H 3 1 2 2.045537328025 93.35986732 207.88596456 C 1 2 3 2.826342166007 121.15112403 270.52286433 H 10 1 2 2.068737802820 109.20229584 248.84582347 H 10 1 2 2.066524935869 110.51449391 132.36882338 H 10 1 2 2.056108032627 112.57409449 9.44247041 C 1 2 3 2.842872731726 125.44794449 97.44918175 H 14 1 2 2.053982123425 114.74982431 330.97010851 H 14 1 2 2.059376907861 110.32485367 208.23636710 H 14 1 2 2.068992632792 108.76633686 91.58756035 C 4 2 1 2.860172219429 126.53506720 224.76273633 C 6 5 2 2.889657981468 109.34822965 206.21821286 H 18 4 2 2.055946183406 111.45800015 137.39063155 H 18 4 2 2.061502231029 108.41744532 256.33966481 H 5 2 1 2.054092126666 117.91640845 355.27556680 C 4 2 1 2.598185369714 89.89332960 355.62489899 C 3 1 2 2.542493982140 89.57437136 87.51593124 H 4 2 1 2.049742396983 69.29897979 117.04411732 H 3 1 2 2.042291998013 89.59787586 324.86668703 H 24 3 1 2.047399663038 119.46842598 94.55259460 H 23 4 2 2.054044922140 116.66303744 237.64157237 Au 2 1 3 3.929097558209 124.35217214 84.73421613 P 29 2 1 4.332971398676 174.71893637 217.00187389 C 19 6 5 2.872364208878 111.51342480 173.22227305 C 19 6 5 2.885225326116 109.32387526 294.53217757 O 31 19 6 2.277312520031 124.92410266 350.18343929 O 32 19 6 2.280513847737 124.89075394 104.35624802 O 31 19 6 2.516503885661 110.42965489 172.84989900 O 32 19 6 2.512485241112 110.71173811 287.22612384 C 35 31 19 2.725560939674 115.96909179 178.54820657 H 37 35 31 2.049370956825 105.47752869 180.09092701 H 37 35 31 2.055893485817 109.96762935 60.50021704 H 37 35 31 2.055968251877 110.06485267 299.74161481 C 36 32 19 2.726996706696 116.09489490 178.47168406 H 41 36 32 2.055773819454 109.95188419 60.67205833 H 41 36 32 2.055973114184 110.07258959 299.87883352 H 41 36 32 2.049279790497 105.41378931 180.23981721 O 30 29 2 2.993877413154 115.24397212 161.14231349 O 30 29 2 3.036986118213 115.08656101 42.10201402 O 30 29 2 3.032968193672 115.42247770 285.99933082 C 21 18 4 6.052803605085 127.76541813 331.33727925 C 48 21 18 2.627524373992 116.13170637 33.62062390 C 49 48 21 2.622934058302 120.25528380 80.86554915 C 50 49 48 2.617119363689 118.83414194 359.96475531 C 51 50 49 2.614902885179 121.91503750 0.44366891 C 48 21 18 2.623527459639 70.22200359 148.10043722 H 48 21 18 2.045488108989 84.92478767 272.56247058 H 49 48 21 2.045792468261 120.13715687 260.23372529 H 50 49 48 2.045889985478 121.73001632 179.03092430 H 52 51 50 2.045604756674 119.82908881 178.32359359 H 53 48 21 2.046449937000 120.22434520 71.88478216 C 47 30 29 7.858794729003 118.55959532 323.89990513 C 59 47 30 2.624895805691 59.88927816 97.67523013 C 60 59 47 2.621966008092 120.18445530 359.89278279 C 61 60 59 2.614239651281 118.69636862 359.85980756 C 62 61 60 2.612036975456 122.18012012 0.58018609 C 59 47 30 2.623009432803 60.18956026 277.48066017 H 59 47 30 2.044943597149 179.74169144 164.62886927 H 60 59 47 2.045131940130 120.71495613 179.73336386 H 61 60 59 2.045933726252 120.81884278 179.39941099 H 63 62 61 2.046366532464 120.06396236 178.61183441 H 64 59 47 2.045181845852 120.18404311 180.39535975 C 45 30 29 7.851020522577 130.99129142 160.39480311 C 70 45 30 2.623667271790 58.87483962 218.39389866 C 71 70 45 2.620496196768 120.24270169 0.22841980 C 72 71 70 2.614789798407 118.88746512 359.97189762 C 73 72 71 2.614063414470 121.97705345 359.52241176 C 70 45 30 2.621317589447 60.95096473 38.49014697 H 70 45 30 2.044817099241 178.98688459 210.00389362 H 71 70 45 2.045097528605 120.20364621 180.23356815 H 72 71 70 2.044778799052 121.65761956 180.13253217 H 74 73 72 2.042687299264 120.85612664 180.98005068 H 75 70 45 2.045309105950 120.10466988 179.69587692 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.870 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.429911509 Eh Current gradient norm .... 0.013764113 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045222840 0.000028263 0.000483986 0.000587570 0.001134318 WARNING! Eigenvalue 2 too small, replaced by 0.000100000 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04522284 and components: 1. -0.02395801 2. 0.14761231 3. 0.04683408 4. -0.00828436 5. -0.00210220 6. -0.00741040 7. 0.03734173 8. -0.00216063 9. -0.09803416 10. 0.00056188 11. 0.00338270 12. 0.02726397 13. -0.00284541 14. 0.00385650 15. -0.00210580 16. 0.04918599 17. -0.04827044 18. -0.03260040 19. -0.00112065 20. -0.00117453 21. -0.00140604 22. 0.15521481 23. -0.16240778 24. 0.09552467 25. -0.00574797 26. -0.00622750 27. -0.00612702 28. -0.00153020 29. -0.00861092 30. 0.00650468 31. -0.00158031 32. -0.00079892 33. -0.00099266 34. 0.00188163 35. 0.00019362 36. -0.00373819 37. 0.00012437 38. 0.00000897 39. 0.00003995 40. 0.00001250 41. 0.00026318 42. 0.00006982 43. -0.00014897 44. -0.00017363 45. -0.00338786 46. -0.00094750 47. -0.00535721 48. -0.00037076 49. 0.00055341 50. 0.00156418 51. 0.00465155 52. -0.00046336 53. 0.00028608 54. 0.00001130 55. -0.00008433 56. -0.00008883 57. 0.00003869 58. 0.03055823 59. 0.00008905 60. -0.00023514 61. 0.00434963 62. -0.00000741 63. -0.00015928 64. -0.00212191 65. 0.00270078 66. -0.00014816 67. -0.00011406 68. 0.00043018 69. 0.00000103 70. -0.00075474 71. -0.00645409 72. -0.00123423 73. -0.00008657 74. -0.00003255 75. 0.00039739 76. 0.00054982 77. -0.00032764 78. 0.00268673 79. -0.00044283 80. 0.00080401 81. 0.00056385 82. -0.01057271 83. 0.00196338 84. -0.00001929 85. -0.00001520 86. 0.00046936 87. -0.00008528 88. -0.00511795 89. -0.00446605 90. -0.01296502 91. -0.02769670 92. -0.05296312 93. 0.08441411 94. -0.02036063 95. -0.00609391 96. -0.02411423 97. -0.08920297 98. -0.00782585 99. -0.00939272 100. -0.07664706 101. -0.03165012 102. -0.04210934 103. 0.07813253 104. 0.04331981 105. 0.00259309 106. -0.10722002 107. 0.00537732 108. -0.01904584 109. -0.02302997 110. -0.00739812 111. 0.00945526 112. -0.00122653 113. -0.00800452 114. 0.02715517 115. -0.01255761 116. -0.00515890 117. 0.00877122 118. -0.00593346 119. -0.00545518 120. 0.02113206 121. 0.01649441 122. 0.01562545 123. 0.00003253 124. 0.00420832 125. -0.06942759 126. 0.03433248 127. -0.01026038 128. 0.01625291 129. -0.11956951 130. 0.05862414 131. 0.04032396 132. 0.01274953 133. 0.03828804 134. -0.01606762 135. -0.02694743 136. 0.05009309 137. 0.02172379 138. -0.08040090 139. 0.00182152 140. 0.01235030 141. -0.00191449 142. 0.02391682 143. 0.00728856 144. -0.03452728 145. -0.00576758 146. 0.00008775 147. -0.00066375 148. 0.00073868 149. 0.00307648 150. 0.00248959 151. -0.00547614 152. 0.00064199 153. 0.00123173 154. -0.00022522 155. 0.00004142 156. 0.00002562 157. 0.00001006 158. 0.00003472 159. 0.00011623 160. -0.00012055 161. -0.00014826 162. -0.00033423 163. 0.00083178 164. -0.00022620 165. -0.00005644 166. 0.00933312 167. -0.01765242 168. -0.00626146 169. -0.00072584 170. 0.00083108 171. -0.00006965 172. -0.00025707 173. 0.00028685 174. -0.00001294 175. 0.00247518 176. -0.00236203 177. -0.00000175 178. -0.00032581 179. -0.00195725 180. 0.00244044 181. 0.00012515 182. -0.00011200 183. -0.00000286 184. 0.00036752 185. -0.00079085 186. 0.00045373 187. -0.00029444 188. -0.00045215 189. 0.00074666 190. -0.00125425 191. 0.00256042 192. -0.00130334 193. -0.00365324 194. 0.00314769 195. 0.00050319 196. 0.00137072 197. 0.00010943 198. -0.00145660 199. 0.00016541 200. 0.00109942 201. -0.00126860 202. 0.00004396 203. 0.00001363 204. -0.00005585 205. 0.00120164 206. -0.00000996 207. -0.00119640 208. 0.00085260 209. -0.00064781 210. -0.00020491 211. -0.00021484 212. 0.00067118 213. -0.00046180 214. 0.00006334 215. -0.00089736 216. 0.00075409 217. 0.00011026 218. -0.00014236 219. 0.00002059 220. 0.00040114 221. -0.00033901 222. -0.00006835 223. -0.00955264 224. 0.07709620 225. 0.02342999 226. -0.06321885 227. 0.28049316 228. -0.10130837 229. 0.32898839 230. -0.05281314 231. -0.19037872 232. 0.13529951 233. -0.23010744 234. 0.17502823 235. -0.15462725 236. -0.05252116 237. 0.02512935 238. -0.04547813 239. 0.03217238 240. 0.02116377 241. -0.00592173 242. 0.05647121 243. 0.07804763 244. -0.02437961 245. -0.00280319 246. -0.09649862 247. -0.12753221 248. 0.19713193 249. 0.19577356 250. -0.12889058 251. -0.08093353 252. -0.04863716 253. -0.13573917 254. -0.02858616 255. -0.04820891 256. -0.11568816 257. -0.02613259 258. -0.00800580 259. -0.03797233 260. 0.00223078 261. -0.01589601 262. -0.06088252 263. -0.16102994 264. 0.17505298 265. -0.19671555 266. 0.13936737 267. 0.04317178 268. 0.08343774 269. -0.01535861 270. 0.02490735 271. 0.17009724 272. -0.04934544 273. 0.22703292 274. 0.00759023 275. -0.01010693 276. -0.06782264 277. -0.03163605 278. -0.02343815 279. -0.04540636 280. -0.04328323 281. 0.04290816 282. 0.00697535 283. -0.03958428 284. 0.04660712 285. -0.06051268 286. 0.06537294 287. -0.06283981 288. -0.00676560 289. 0.06770007 290. 0.00544824 291. 0.00179418 292. -0.00219429 293. -0.00016809 294. -0.00003325 295. 0.00008021 296. -0.00015051 297. 0.00103022 298. 0.00057510 299. 0.00142761 300. 0.00270456 301. -0.01281620 302. 0.02888961 303. -0.00006084 304. 0.00364112 305. -0.01925069 306. 0.00093784 307. -0.01089327 308. -0.02003667 309. 0.00050139 310. 0.00289584 311. -0.00120491 312. 0.00118954 313. 0.00922753 314. 0.01092857 315. 0.00109389 316. 0.00279493 317. -0.01360779 318. -0.00570530 319. -0.00614097 320. 0.00176152 321. -0.03896856 322. -0.04629331 323. 0.00515039 324. -0.00249848 325. 0.00446858 326. -0.00318029 327. 0.00127304 328. 0.00196442 329. -0.00101310 330. -0.00032172 331. -0.00235188 332. -0.00476134 333. -0.00003604 334. -0.00244550 335. 0.00093611 336. 0.00094468 337. 0.00006469 338. 0.00007326 339. -0.00214448 340. -0.00127789 341. -0.00180421 342. -0.00093763 343. 0.00141427 344. 0.00110862 345. 0.00292127 346. 0.00261561 347. -0.00297906 348. -0.00445759 349. -0.00187644 350. -0.00061186 351. -0.00211506 352. -0.00037323 353. 0.00010756 354. -0.00012588 355. -0.00029559 356. -0.00052902 357. 0.00027532 358. 0.00026752 359. 0.00068144 360. 0.00067364 361. -0.00097671 362. 0.00018038 363. -0.00255085 364. -0.00139376 365. 0.00064530 366. 0.00220926 367. -0.00156565 368. -0.00000168 369. -0.00078767 370. 0.00137585 371. 0.00386524 372. 0.00602876 373. 0.00274364 374. -0.00190665 375. 0.00104583 376. -0.00388564 377. -0.00131085 378. -0.00624232 379. -0.00089347 380. 0.00146040 381. -0.00247901 382. -0.00012515 383. 0.00101993 384. -0.00013950 385. 0.00262027 386. 0.00146083 Lambda that maximizes along the TS mode: 0.00002986 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00067257 step = 0.00067257 In cycle 2: lambdaN = -0.00083783 step = 0.00016526 In cycle 3: lambdaN = -0.00083849 step = 0.00000066 In cycle 4: lambdaN = -0.00083849 step = 0.00000000 Lambda that minimizes along all other modes: -0.00083849 Calculated stepsize too large ( 0.1571 > 0.1000). Scaled with 0.6365. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0152924289 RMS(Int)= 0.0050728632 done Storing new coordinates .... done The predicted energy change is .... 0.017285706 Previously predicted energy change .... 0.051986742 Actually observed energy change .... -0.000094386 Ratio of predicted to observed change .... 0.001815577 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000943859 0.0000050000 NO RMS gradient 0.0007558001 0.0001000000 NO MAX gradient 0.0046050493 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0636535013 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0337 Max(Angles) 0.34 Max(Dihed) 1.23 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3700 -0.000954 0.0006 1.3706 2. B(C 4,C 1) 1.4293 -0.000641 -0.0002 1.4291 3. B(C 5,C 4) 1.5058 0.000891 0.0001 1.5059 4. B(H 6,C 5) 1.0936 0.000173 -0.0000 1.0936 5. B(H 7,C 5) 1.0908 -0.000117 0.0001 1.0909 6. B(H 8,C 2) 1.0825 -0.000752 -0.0002 1.0822 7. B(C 9,C 0) 1.4956 -0.000030 0.0002 1.4959 8. B(H 10,C 9) 1.0947 0.000133 -0.0001 1.0947 9. B(H 11,H 8) 2.5718 -0.003256 0.0337 2.6055 10. B(H 11,C 9) 1.0936 0.000003 -0.0001 1.0935 11. B(H 12,C 9) 1.0880 -0.000091 -0.0000 1.0880 12. B(C 13,C 0) 1.5044 -0.000856 0.0001 1.5045 13. B(H 14,C 13) 1.0869 0.000280 0.0000 1.0870 14. B(H 15,C 13) 1.0898 0.000029 -0.0001 1.0897 15. B(H 16,C 13) 1.0949 -0.000025 -0.0000 1.0949 16. B(C 17,C 3) 1.5135 -0.001594 -0.0000 1.5135 17. B(C 18,C 17) 1.5460 -0.002651 0.0002 1.5462 18. B(C 18,C 5) 1.5291 -0.000757 0.0004 1.5295 19. B(H 19,C 17) 1.0880 0.000021 0.0000 1.0880 20. B(H 20,C 17) 1.0909 0.000211 -0.0000 1.0909 21. B(H 21,C 4) 1.0870 0.000232 -0.0000 1.0870 22. B(C 22,C 3) 1.3749 -0.004605 -0.0000 1.3749 23. B(C 23,C 22) 1.4278 0.004407 -0.0002 1.4276 24. B(C 23,C 2) 1.3454 -0.004126 0.0001 1.3456 25. B(H 24,C 3) 1.0847 0.000110 -0.0001 1.0846 26. B(H 25,C 2) 1.0807 0.000089 0.0001 1.0808 27. B(H 26,C 23) 1.0834 0.000140 -0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000073 -0.0000 1.0869 29. B(Au 28,C 1) 2.0792 0.000073 -0.0002 2.0790 30. B(P 29,Au 28) 2.2929 0.000136 0.0000 2.2929 31. B(C 30,C 18) 1.5200 -0.000090 0.0001 1.5200 32. B(C 31,C 18) 1.5268 0.000028 -0.0000 1.5268 33. B(O 32,C 30) 1.2051 0.000231 -0.0001 1.2050 34. B(O 33,C 31) 1.2068 -0.000036 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000020 -0.0000 1.3317 36. B(O 35,C 31) 1.3295 0.000083 -0.0000 1.3295 37. B(C 36,O 34) 1.4423 -0.000014 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000001 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000001 0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000003 0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000002 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000001 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000004 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000002 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000349 -0.0001 1.5842 46. B(O 45,P 29) 1.6071 0.000255 0.0000 1.6071 47. B(O 46,P 29) 1.6050 0.000092 -0.0000 1.6050 48. B(C 48,C 47) 1.3904 0.000019 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000010 0.0000 1.3880 50. B(C 50,C 49) 1.3849 -0.000100 0.0000 1.3849 51. B(C 50,O 45) 1.4027 -0.000083 0.0000 1.4027 52. B(C 51,C 50) 1.3837 -0.000003 0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000048 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000010 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000000 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000028 0.0000 1.0826 57. B(H 55,C 49) 1.0826 0.000011 0.0000 1.0826 58. B(H 55,H 25) 3.0499 -0.000142 -0.0272 3.0227 59. B(H 56,C 51) 1.0825 0.000000 -0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000022 -0.0000 1.0829 61. B(H 57,H 20) 2.9880 0.000063 0.0067 2.9947 62. B(C 59,C 58) 1.3890 -0.000005 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000000 0.0000 1.3875 64. B(C 61,C 60) 1.3834 0.000208 -0.0001 1.3833 65. B(C 61,O 46) 1.4086 0.000033 -0.0001 1.4085 66. B(C 62,C 61) 1.3822 0.000018 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 -0.000011 0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000006 0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000001 0.0000 1.0821 70. B(H 65,C 59) 1.0822 -0.000015 -0.0000 1.0822 71. B(H 66,O 32) 2.7708 0.000036 0.0003 2.7711 72. B(H 66,C 60) 1.0827 0.000083 -0.0001 1.0826 73. B(H 67,C 62) 1.0829 -0.000002 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000003 0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000024 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000085 -0.0000 1.3867 77. B(C 72,C 71) 1.3837 0.000067 -0.0000 1.3837 78. B(C 72,O 44) 1.4018 0.000140 -0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000077 -0.0000 1.3833 80. B(C 74,C 73) 1.3890 0.000111 -0.0001 1.3889 81. B(C 74,C 69) 1.3871 0.000064 -0.0000 1.3871 82. B(H 75,H 7) 10.1374 -0.000035 -0.0003 10.1371 83. B(H 75,C 69) 1.0821 0.000133 -0.0001 1.0820 84. B(H 76,C 70) 1.0822 0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000001 -0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000009 -0.0000 1.0809 87. B(H 79,C 74) 1.0823 0.000001 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.15 0.000163 0.04 121.19 89. A(C 9,C 0,C 13) 113.08 0.000510 -0.04 113.04 90. A(C 1,C 0,C 13) 125.45 -0.000767 -0.00 125.45 91. A(C 4,C 1,Au 28) 117.17 0.000141 0.12 117.28 92. A(C 0,C 1,Au 28) 124.35 0.000999 -0.04 124.31 93. A(C 0,C 1,C 4) 118.45 -0.001072 -0.07 118.38 94. A(H 8,C 2,H 25) 116.96 0.000643 -0.06 116.90 95. A(C 23,C 2,H 25) 122.64 0.000468 -0.07 122.57 96. A(H 8,C 2,C 23) 120.34 -0.001130 0.12 120.46 97. A(C 17,C 3,C 22) 121.79 0.001057 -0.02 121.77 98. A(C 22,C 3,H 24) 119.14 -0.000291 0.01 119.16 99. A(C 17,C 3,H 24) 116.05 -0.000610 -0.03 116.02 100. A(C 1,C 4,C 5) 122.06 -0.000315 -0.04 122.02 101. A(C 5,C 4,H 21) 112.66 0.000090 -0.03 112.64 102. A(C 1,C 4,H 21) 117.92 -0.000008 0.02 117.93 103. A(C 4,C 5,H 6) 108.52 -0.000836 -0.11 108.42 104. A(H 6,C 5,C 18) 111.67 -0.000772 -0.11 111.56 105. A(H 6,C 5,H 7) 107.17 0.000032 0.02 107.19 106. A(C 4,C 5,C 18) 109.35 0.000680 0.18 109.53 107. A(H 7,C 5,C 18) 109.25 0.000581 0.01 109.26 108. A(C 4,C 5,H 7) 110.87 0.000290 0.00 110.87 109. A(H 10,C 9,H 11) 106.20 -0.001440 -0.08 106.12 110. A(H 11,C 9,H 12) 109.61 0.000049 0.07 109.68 111. A(C 0,C 9,H 10) 109.20 -0.001016 -0.00 109.20 112. A(C 0,C 9,H 12) 112.57 -0.000105 0.06 112.64 113. A(H 10,C 9,H 12) 108.52 -0.000027 0.04 108.55 114. A(C 0,C 9,H 11) 110.51 0.002409 -0.08 110.43 115. A(C 0,C 13,H 14) 114.75 -0.000011 -0.05 114.70 116. A(H 15,C 13,H 16) 106.65 -0.000104 0.05 106.70 117. A(H 14,C 13,H 16) 107.65 0.000125 0.02 107.67 118. A(H 14,C 13,H 15) 108.37 0.000107 -0.02 108.34 119. A(C 0,C 13,H 15) 110.32 -0.000084 0.02 110.35 120. A(C 0,C 13,H 16) 108.77 -0.000036 -0.00 108.76 121. A(H 19,C 17,H 20) 108.17 -0.000492 0.03 108.20 122. A(C 3,C 17,H 20) 108.42 0.000411 -0.11 108.31 123. A(C 18,C 17,H 20) 109.24 0.001369 -0.10 109.13 124. A(C 3,C 17,H 19) 111.46 0.002265 -0.08 111.37 125. A(C 3,C 17,C 18) 109.15 -0.004239 0.34 109.49 126. A(C 18,C 17,H 19) 110.36 0.000742 -0.08 110.28 127. A(C 30,C 18,C 31) 109.56 -0.000659 0.03 109.60 128. A(C 5,C 18,C 31) 109.32 0.000202 -0.03 109.30 129. A(C 5,C 18,C 17) 105.55 -0.001133 0.14 105.69 130. A(C 17,C 18,C 30) 110.27 0.000131 -0.11 110.16 131. A(C 5,C 18,C 30) 111.51 0.001005 -0.02 111.50 132. A(C 17,C 18,C 31) 110.57 0.000468 -0.02 110.55 133. A(C 23,C 22,H 27) 117.37 0.000256 0.01 117.39 134. A(C 3,C 22,H 27) 116.66 -0.000250 0.00 116.67 135. A(C 3,C 22,C 23) 125.68 0.000117 -0.01 125.67 136. A(C 22,C 23,H 26) 116.91 -0.000155 0.03 116.93 137. A(C 2,C 23,H 26) 119.47 -0.000654 0.03 119.50 138. A(C 2,C 23,C 22) 123.34 0.000987 -0.05 123.28 139. A(C 1,Au 28,P 29) 174.72 -0.000190 0.00 174.72 140. A(O 45,P 29,O 46) 100.25 -0.000255 -0.01 100.24 141. A(O 44,P 29,O 46) 106.49 0.000142 -0.02 106.47 142. A(Au 28,P 29,O 46) 115.42 -0.000344 0.03 115.45 143. A(O 44,P 29,O 45) 102.52 -0.000125 0.00 102.53 144. A(Au 28,P 29,O 45) 115.09 0.000396 -0.02 115.06 145. A(Au 28,P 29,O 44) 115.24 0.000155 0.01 115.25 146. A(O 32,C 30,O 34) 124.59 0.000062 -0.01 124.58 147. A(C 18,C 30,O 32) 124.92 -0.000031 0.01 124.94 148. A(C 18,C 30,O 34) 110.43 -0.000031 -0.00 110.43 149. A(O 33,C 31,O 35) 124.33 -0.000077 -0.00 124.33 150. A(C 18,C 31,O 35) 110.71 0.000034 -0.00 110.71 151. A(C 18,C 31,O 33) 124.89 0.000038 0.00 124.89 152. A(C 30,O 34,C 36) 115.97 -0.000011 0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000009 0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000002 -0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000003 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000002 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000001 0.00 110.87 159. A(O 34,C 36,H 39) 110.06 -0.000001 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000004 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000001 -0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000005 0.00 105.41 163. A(H 41,C 40,H 42) 109.56 -0.000005 -0.00 109.56 164. A(O 35,C 40,H 42) 110.07 0.000002 0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000007 -0.00 109.95 166. A(P 29,O 44,C 72) 129.01 0.000306 -0.04 128.97 167. A(P 29,O 45,C 50) 118.30 0.000083 -0.02 118.27 168. A(P 29,O 46,C 61) 118.21 -0.000119 0.02 118.23 169. A(C 52,C 47,H 53) 120.03 0.000008 -0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000010 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000018 -0.00 119.94 172. A(C 49,C 48,H 54) 119.60 0.000010 -0.00 119.60 173. A(C 47,C 48,H 54) 120.14 -0.000000 -0.00 120.14 174. A(C 47,C 48,C 49) 120.26 -0.000010 0.00 120.26 175. A(C 50,C 49,H 55) 119.43 -0.000100 0.01 119.43 176. A(C 48,C 49,H 55) 121.73 0.000065 -0.00 121.73 177. A(C 48,C 49,C 50) 118.83 0.000034 -0.00 118.83 178. A(C 49,C 50,C 51) 121.92 0.000009 -0.00 121.91 179. A(O 45,C 50,C 51) 119.90 0.000219 -0.01 119.89 180. A(O 45,C 50,C 49) 118.16 -0.000228 0.01 118.18 181. A(C 52,C 51,H 56) 121.52 0.000020 0.00 121.52 182. A(C 50,C 51,H 56) 119.83 0.000001 -0.00 119.83 183. A(C 50,C 51,C 52) 118.64 -0.000019 0.00 118.64 184. A(C 51,C 52,H 57) 119.36 0.000033 0.00 119.36 185. A(C 47,C 52,H 57) 120.22 -0.000036 -0.00 120.22 186. A(C 47,C 52,C 51) 120.41 0.000003 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000014 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000010 -0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000024 -0.00 120.08 190. A(C 60,C 59,H 65) 119.10 -0.000023 -0.00 119.10 191. A(C 58,C 59,H 65) 120.71 0.000027 0.01 120.72 192. A(C 58,C 59,C 60) 120.18 -0.000003 -0.00 120.18 193. A(C 61,C 60,H 66) 120.48 0.000052 -0.01 120.47 194. A(C 59,C 60,H 66) 120.82 -0.000044 0.01 120.82 195. A(C 59,C 60,C 61) 118.70 -0.000008 0.00 118.70 196. A(C 60,C 61,C 62) 122.18 -0.000044 0.00 122.18 197. A(O 46,C 61,C 62) 119.42 -0.000060 0.00 119.42 198. A(O 46,C 61,C 60) 118.39 0.000105 -0.00 118.39 199. A(C 63,C 62,H 67) 121.43 -0.000007 0.00 121.43 200. A(C 61,C 62,H 67) 120.06 -0.000003 -0.00 120.06 201. A(C 61,C 62,C 63) 118.50 0.000010 -0.00 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000013 -0.00 119.46 203. A(C 58,C 63,H 68) 120.18 -0.000008 0.00 120.18 204. A(C 58,C 63,C 62) 120.36 0.000021 -0.00 120.36 205. A(C 74,C 69,H 75) 120.05 0.000032 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000016 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000048 0.01 119.83 208. A(C 69,C 70,C 71) 120.24 0.000025 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000006 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000019 0.00 120.20 211. A(C 70,C 71,C 72) 118.89 0.000052 -0.00 118.88 212. A(C 72,C 71,H 77) 119.45 -0.000035 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000018 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000084 0.01 121.98 215. A(O 44,C 72,C 73) 122.24 0.000113 -0.01 122.23 216. A(O 44,C 72,C 71) 115.77 -0.000029 0.00 115.78 217. A(C 72,C 73,C 74) 118.38 0.000030 -0.00 118.38 218. A(C 74,C 73,H 78) 120.76 -0.000014 0.00 120.76 219. A(C 72,C 73,H 78) 120.86 -0.000016 -0.00 120.86 220. A(C 69,C 74,C 73) 120.68 0.000025 -0.00 120.68 221. A(C 73,C 74,H 79) 119.21 -0.000009 0.00 119.21 222. A(C 69,C 74,H 79) 120.10 -0.000017 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -4.74 -0.001178 0.07 -4.67 224. D(Au 28,C 1,C 0,C 13) -177.82 -0.000190 -0.11 -177.92 225. D(C 4,C 1,C 0,C 13) 4.30 -0.002471 -0.25 4.05 226. D(C 4,C 1,C 0,C 9) 177.37 -0.003459 -0.07 177.30 227. D(C 5,C 4,C 1,Au 28) 29.41 0.000408 0.15 29.56 0.28 228. D(H 21,C 4,C 1,Au 28) 177.24 -0.000027 0.06 177.30 229. D(C 5,C 4,C 1,C 0) -152.55 0.002545 0.28 -152.27 0.33 230. D(H 21,C 4,C 1,C 0) -4.72 0.002110 0.19 -4.53 231. D(H 6,C 5,C 4,C 1) 84.18 -0.000671 0.07 84.25 232. D(H 7,C 5,C 4,H 21) 177.39 0.000062 0.18 177.58 233. D(H 7,C 5,C 4,C 1) -33.26 -0.000372 0.11 -33.15 234. D(H 6,C 5,C 4,H 21) -65.16 -0.000236 0.14 -65.02 235. D(C 18,C 5,C 4,C 1) -153.78 -0.001720 -0.03 -153.81 236. D(H 10,C 9,C 0,C 13) 62.72 0.000164 -1.07 61.65 237. D(H 10,C 9,C 0,C 1) -111.15 0.001119 -1.23 -112.38 238. D(H 11,C 9,C 0,C 13) -53.76 0.001125 -0.91 -54.67 239. D(H 11,C 9,C 0,C 1) 132.37 0.002080 -1.07 131.29 240. D(H 12,C 9,C 0,C 1) 9.44 0.000315 -1.15 8.30 241. D(H 16,C 13,C 0,C 1) 91.59 -0.000282 -0.62 90.97 242. D(H 14,C 13,C 0,C 9) 157.41 0.000523 -0.80 156.61 243. D(H 15,C 13,C 0,C 9) 34.68 0.000455 -0.74 33.93 244. D(H 14,C 13,C 0,C 1) -29.03 -0.000408 -0.61 -29.64 245. D(H 15,C 13,C 0,C 1) -151.76 -0.000476 -0.55 -152.32 246. D(H 20,C 17,C 3,C 22) 139.18 0.001256 0.23 139.41 247. D(C 18,C 17,C 3,C 22) -101.92 0.000717 0.23 -101.69 248. D(C 18,C 17,C 3,H 24) 97.91 0.000300 0.35 98.27 249. D(H 19,C 17,C 3,H 24) -139.93 -0.000169 0.43 -139.50 250. D(H 19,C 17,C 3,C 22) 20.23 0.000247 0.31 20.54 251. D(C 17,C 18,C 5,H 6) 173.60 0.000061 0.04 173.64 252. D(C 17,C 18,C 5,H 7) -68.03 0.000001 -0.00 -68.03 253. D(C 17,C 18,C 5,C 4) 53.48 0.001147 0.13 53.60 254. D(C 30,C 18,C 5,H 7) 51.72 0.000013 -0.06 51.66 255. D(C 30,C 18,C 17,H 20) -28.40 -0.000116 -0.16 -28.56 256. D(C 30,C 18,C 5,C 4) 173.22 0.001159 0.07 173.29 257. D(C 30,C 18,C 17,C 3) -146.79 0.001065 -0.16 -146.95 258. D(C 30,C 18,C 17,H 19) 90.40 0.000570 -0.23 90.16 259. D(C 5,C 18,C 17,H 20) 92.16 0.000484 -0.16 92.00 260. D(C 5,C 18,C 17,H 19) -149.04 0.001171 -0.23 -149.27 261. D(C 5,C 18,C 17,C 3) -26.23 0.001666 -0.16 -26.39 262. D(C 30,C 18,C 5,H 6) -66.65 0.000073 -0.02 -66.67 263. D(H 27,C 22,C 3,H 24) 171.58 0.000956 -0.00 171.58 264. D(H 27,C 22,C 3,C 17) 12.01 0.000577 0.13 12.14 265. D(C 23,C 22,C 3,H 24) -14.73 0.002322 0.12 -14.62 266. D(C 23,C 22,C 3,C 17) -174.31 0.001943 0.25 -174.06 267. D(H 26,C 23,C 22,H 27) 1.83 -0.000081 -0.17 1.66 268. D(H 26,C 23,C 22,C 3) -171.82 -0.001427 -0.28 -172.11 269. D(C 2,C 23,C 22,H 27) 175.58 0.001774 -0.01 175.57 270. D(C 2,C 23,C 22,C 3) 1.94 0.000428 -0.13 1.80 271. D(H 26,C 23,C 2,H 25) -176.20 -0.000455 -0.05 -176.25 272. D(H 26,C 23,C 2,H 8) 0.91 -0.000895 -0.26 0.65 273. D(C 22,C 23,C 2,H 25) 10.20 -0.002388 -0.21 9.99 274. D(C 22,C 23,C 2,H 8) -172.70 -0.002828 -0.41 -173.11 275. D(P 29,Au 28,C 1,C 4) 34.91 0.000951 0.24 35.15 276. D(P 29,Au 28,C 1,C 0) -143.00 -0.001279 0.10 -142.90 277. D(O 46,P 29,Au 28,C 1) -74.00 0.000027 -0.04 -74.04 278. D(O 45,P 29,Au 28,C 1) 42.10 -0.000275 -0.04 42.07 279. D(O 44,P 29,Au 28,C 1) 161.14 -0.000005 -0.04 161.10 280. D(O 34,C 30,C 18,C 17) -70.23 -0.000338 -0.00 -70.23 281. D(O 34,C 30,C 18,C 5) 172.85 0.000365 -0.09 172.76 282. D(O 32,C 30,C 18,C 31) -130.99 -0.000087 -0.08 -131.06 283. D(O 32,C 30,C 18,C 17) 107.10 -0.000324 -0.00 107.10 284. D(O 32,C 30,C 18,C 5) -9.82 0.000379 -0.10 -9.92 285. D(O 33,C 31,C 18,C 5) 104.36 -0.000627 0.15 104.51 286. D(O 35,C 31,C 18,C 17) 171.44 0.000468 -0.01 171.44 287. D(O 35,C 31,C 18,C 5) -72.77 -0.000519 0.14 -72.64 288. D(O 33,C 31,C 18,C 30) -133.16 0.000328 0.14 -133.02 289. D(O 33,C 31,C 18,C 17) -11.43 0.000360 0.01 -11.42 290. D(C 36,O 34,C 30,C 18) 178.55 -0.000008 -0.01 178.54 291. D(C 36,O 34,C 30,O 32) 1.20 -0.000019 -0.01 1.20 292. D(C 40,O 35,C 31,O 33) 1.32 0.000061 0.01 1.33 293. D(C 40,O 35,C 31,C 18) 178.47 -0.000042 0.02 178.50 294. D(H 39,C 36,O 34,C 30) -60.26 -0.000007 0.05 -60.21 295. D(H 38,C 36,O 34,C 30) 60.50 -0.000004 0.05 60.55 296. D(H 37,C 36,O 34,C 30) -179.91 -0.000003 0.05 -179.86 297. D(H 43,C 40,O 35,C 31) -179.76 -0.000006 0.03 -179.73 298. D(H 42,C 40,O 35,C 31) -60.12 0.000003 0.03 -60.09 299. D(H 41,C 40,O 35,C 31) 60.67 -0.000006 0.03 60.71 300. D(C 72,O 44,P 29,O 46) 32.42 0.000016 -0.06 32.36 301. D(C 72,O 44,P 29,O 45) -72.40 0.000296 -0.05 -72.45 302. D(C 72,O 44,P 29,Au 28) 161.81 -0.000207 -0.03 161.78 303. D(C 50,O 45,P 29,O 46) 92.30 0.000152 -0.05 92.24 304. D(C 50,O 45,P 29,O 44) -158.09 0.000191 -0.08 -158.17 305. D(C 50,O 45,P 29,Au 28) -32.19 0.000537 -0.08 -32.27 306. D(C 61,O 46,P 29,O 45) -160.74 -0.000115 -0.05 -160.78 307. D(C 61,O 46,P 29,O 44) 92.80 0.000072 -0.04 92.76 308. D(C 61,O 46,P 29,Au 28) -36.48 0.000008 -0.06 -36.54 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000023 -0.00 0.00 310. D(H 54,C 48,C 47,C 52) 179.00 -0.000029 -0.01 178.99 311. D(C 49,C 48,C 47,H 53) -179.37 -0.000037 0.00 -179.36 312. D(C 49,C 48,C 47,C 52) -0.37 -0.000043 -0.01 -0.37 313. D(H 55,C 49,C 48,H 54) -0.34 -0.000064 -0.01 -0.35 314. D(H 55,C 49,C 48,C 47) 179.03 -0.000050 -0.02 179.01 315. D(C 50,C 49,C 48,H 54) -179.41 0.000016 -0.00 -179.41 316. D(C 50,C 49,C 48,C 47) -0.04 0.000030 -0.01 -0.04 317. D(C 51,C 50,C 49,H 55) -178.64 0.000111 0.02 -178.62 318. D(C 51,C 50,C 49,C 48) 0.44 0.000035 0.01 0.45 319. D(O 45,C 50,C 49,H 55) -0.17 0.000129 0.02 -0.15 320. D(O 45,C 50,C 49,C 48) 178.91 0.000052 0.01 178.93 321. D(C 51,C 50,O 45,P 29) -78.21 0.000591 -0.09 -78.31 322. D(C 49,C 50,O 45,P 29) 103.28 0.000577 -0.10 103.19 323. D(H 56,C 51,C 50,C 49) 178.32 -0.000000 0.01 178.33 324. D(H 56,C 51,C 50,O 45) -0.12 -0.000011 0.01 -0.11 325. D(C 52,C 51,C 50,C 49) -0.43 -0.000084 -0.00 -0.44 326. D(C 52,C 51,C 50,O 45) -178.88 -0.000094 -0.01 -178.89 327. D(H 57,C 52,C 51,H 56) 0.33 0.000002 -0.01 0.32 328. D(H 57,C 52,C 51,C 50) 179.07 0.000086 0.00 179.07 329. D(C 47,C 52,C 51,H 56) -178.72 -0.000015 -0.02 -178.74 330. D(C 47,C 52,C 51,C 50) 0.02 0.000069 -0.01 0.01 331. D(H 57,C 52,C 47,H 53) 0.33 -0.000031 -0.00 0.33 332. D(H 57,C 52,C 47,C 48) -178.66 -0.000025 0.00 -178.66 333. D(C 51,C 52,C 47,H 53) 179.38 -0.000013 0.00 179.38 334. D(C 51,C 52,C 47,C 48) 0.38 -0.000007 0.01 0.39 335. D(H 65,C 59,C 58,H 64) 0.01 0.000007 0.00 0.01 336. D(H 65,C 59,C 58,C 63) 179.54 0.000014 0.00 179.54 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000003 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000004 0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.44 0.000000 -0.01 -0.45 340. D(H 66,C 60,C 59,C 58) 179.40 0.000010 -0.01 179.39 341. D(C 61,C 60,C 59,H 65) -179.98 -0.000013 -0.00 -179.99 342. D(C 61,C 60,C 59,C 58) -0.14 -0.000003 -0.00 -0.14 343. D(C 62,C 61,C 60,H 66) -178.96 -0.000014 0.01 -178.95 344. D(C 62,C 61,C 60,C 59) 0.58 -0.000001 0.00 0.58 345. D(O 46,C 61,C 60,H 66) 0.01 -0.000003 -0.00 0.01 346. D(O 46,C 61,C 60,C 59) 179.55 0.000010 -0.01 179.54 347. D(C 62,C 61,O 46,P 29) -82.74 0.000005 -0.09 -82.83 348. D(C 60,C 61,O 46,P 29) 98.26 -0.000006 -0.08 98.18 349. D(C 63,C 62,C 61,O 46) -179.52 -0.000008 0.01 -179.51 350. D(H 67,C 62,C 61,C 60) 178.61 0.000007 0.00 178.61 351. D(H 67,C 62,C 61,O 46) -0.35 -0.000006 0.01 -0.34 352. D(C 63,C 62,C 61,C 60) -0.56 0.000005 -0.00 -0.56 353. D(H 68,C 63,C 62,H 67) 0.68 -0.000000 -0.00 0.67 354. D(H 68,C 63,C 62,C 61) 179.83 0.000002 0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.06 -0.000006 -0.00 -179.06 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000004 -0.00 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000001 -0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000005 -0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.86 0.000007 0.00 179.86 360. D(C 62,C 63,C 58,C 59) 0.32 0.000000 0.00 0.33 361. D(H 76,C 70,C 69,H 75) 0.06 -0.000002 0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.67 0.000003 0.00 -179.67 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000007 0.01 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000002 0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.13 0.000002 -0.00 0.12 366. D(H 77,C 71,C 70,C 69) -179.87 0.000007 -0.01 -179.87 367. D(C 72,C 71,C 70,H 76) 179.97 -0.000003 -0.00 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 0.000002 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.37 -0.000005 0.00 179.37 370. D(C 73,C 72,C 71,C 70) -0.48 -0.000001 -0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.46 0.000011 -0.00 0.46 372. D(O 44,C 72,C 71,C 70) -179.38 0.000015 -0.01 -179.39 373. D(C 73,C 72,O 44,P 29) 38.21 0.000001 0.03 38.24 374. D(C 71,C 72,O 44,P 29) -142.89 -0.000017 0.04 -142.85 375. D(H 78,C 73,C 72,C 71) -179.02 0.000005 -0.00 -179.02 376. D(H 78,C 73,C 72,O 44) -0.19 -0.000014 0.00 -0.18 377. D(C 74,C 73,C 72,C 71) 0.67 -0.000000 0.00 0.67 378. D(C 74,C 73,C 72,O 44) 179.50 -0.000019 0.01 179.51 379. D(H 79,C 74,C 73,H 78) -0.40 0.000001 0.00 -0.40 380. D(H 79,C 74,C 73,C 72) 179.91 0.000006 -0.00 179.91 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000005 0.00 179.34 382. D(C 69,C 74,C 73,C 72) -0.35 -0.000000 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 -0.000001 -0.00 -0.13 384. D(H 79,C 74,C 69,C 70) 179.60 -0.000005 -0.00 179.60 385. D(C 73,C 74,C 69,H 75) -179.86 0.000006 -0.00 -179.87 386. D(C 73,C 74,C 69,C 70) -0.13 0.000001 -0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.060 %) Internal coordinates : 0.000 s ( 0.109 %) B/P matrices and projection : 0.037 s (45.634 %) Hessian update/contruction : 0.013 s (16.541 %) Making the step : 0.023 s (28.452 %) Converting the step to Cartesian: 0.003 s ( 4.115 %) Storing new data : 0.000 s ( 0.097 %) Checking convergence : 0.000 s ( 0.228 %) Final printing : 0.004 s ( 4.762 %) Total time : 0.081 s Time for energy+gradient : 1.879 s Time for complete geometry iter : 2.235 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.491805 -0.632767 -3.595078 C -0.333599 -0.646585 -2.233828 C 2.303049 -0.354606 -3.414243 C 1.777110 -1.996102 -0.999016 C -0.197524 -1.909003 -1.578470 C -0.619716 -2.116511 -0.147946 H -1.691688 -2.332244 -0.130938 H -0.464215 -1.210327 0.438971 H 2.384349 0.185650 -4.348509 C -0.698634 0.648833 -4.338065 H -1.713904 0.668281 -4.746857 H -0.024083 0.704761 -5.196936 H -0.562395 1.525030 -3.707606 C -0.622770 -1.849128 -4.470820 H -0.108969 -2.732632 -4.100780 H -0.256505 -1.634626 -5.474437 H -1.684100 -2.099014 -4.570000 C 1.675994 -2.887898 0.219779 C 0.194625 -3.258329 0.461501 H 2.276636 -3.787773 0.105047 H 2.052241 -2.335044 1.081579 H -0.300995 -2.808531 -2.179855 C 2.182206 -2.480080 -2.220384 C 2.419844 -1.695022 -3.388852 H 1.844595 -0.931199 -0.804521 H 2.175150 0.235530 -2.517713 H 2.607206 -2.231823 -4.311109 H 2.231706 -3.560811 -2.325228 Au -0.217381 1.058179 -1.049749 P 0.054710 2.835085 0.373502 C -0.074024 -3.401837 1.950704 C -0.154785 -4.563509 -0.249491 O -0.694472 -2.613838 2.618830 O 0.545835 -5.116034 -1.062015 O 0.521898 -4.493081 2.427570 O -1.367178 -4.980631 0.102378 C 0.371107 -4.727771 3.842651 H 0.916426 -5.643318 4.043886 H -0.682152 -4.841777 4.090126 H 0.789070 -3.895880 4.405633 C -1.829870 -6.192439 -0.529961 H -1.162215 -7.016231 -0.286920 H -1.866985 -6.059811 -1.609181 H -2.821600 -6.367025 -0.127491 O -0.437774 4.232296 -0.187960 O 1.574968 3.144303 0.792833 O -0.612858 2.665976 1.823228 C 4.270480 -0.009896 1.080897 C 4.282088 0.823432 -0.032074 C 3.377222 1.871325 -0.130697 C 2.468077 2.067510 0.895528 C 2.443583 1.256068 2.016126 C 3.355963 0.210398 2.101935 H 4.984609 -0.819594 1.158670 H 5.004547 0.664509 -0.822513 H 3.375456 2.543989 -0.978994 H 1.736150 1.456483 2.810573 H 3.357133 -0.422405 2.980748 C -4.238350 0.650569 2.121217 C -3.047201 -0.016633 2.376973 C -1.836557 0.653627 2.275824 C -1.844750 1.989012 1.914534 C -3.017317 2.676570 1.663730 C -4.222008 1.993145 1.769273 H -5.181123 0.125768 2.203604 H -3.048348 -1.061370 2.659367 H -0.902742 0.146173 2.482409 H -2.985145 3.727617 1.405047 H -5.149651 2.517109 1.578913 C -1.421162 7.761650 1.770763 C -2.144590 7.327209 0.668259 C -1.803311 6.143765 0.031130 C -0.733862 5.409671 0.512747 C 0.008960 5.826150 1.602827 C -0.349024 7.011781 2.231588 H -1.689774 8.684895 2.267036 H -2.978790 7.910232 0.300302 H -2.349925 5.784775 -0.830944 H 0.850781 5.246244 1.954227 H 0.222052 7.349535 3.086712 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.929376 -1.195757 -6.793713 1 C 6.0000 0 12.011 -0.630411 -1.221869 -4.221322 2 C 6.0000 0 12.011 4.352131 -0.670108 -6.451985 3 C 6.0000 0 12.011 3.358250 -3.772086 -1.887867 4 C 6.0000 0 12.011 -0.373266 -3.607493 -2.982875 5 C 6.0000 0 12.011 -1.171093 -3.999626 -0.279578 6 H 1.0000 0 1.008 -3.196827 -4.407302 -0.247437 7 H 1.0000 0 1.008 -0.877240 -2.287187 0.829535 8 H 1.0000 0 1.008 4.505767 0.350828 -8.217490 9 C 6.0000 0 12.011 -1.320227 1.226116 -8.197755 10 H 1.0000 0 1.008 -3.238809 1.262868 -8.970261 11 H 1.0000 0 1.008 -0.045509 1.331806 -9.820786 12 H 1.0000 0 1.008 -1.062773 2.881890 -7.006360 13 C 6.0000 0 12.011 -1.176865 -3.494346 -8.448625 14 H 1.0000 0 1.008 -0.205922 -5.163926 -7.749351 15 H 1.0000 0 1.008 -0.484724 -3.088996 -10.345187 16 H 1.0000 0 1.008 -3.182488 -3.966562 -8.636048 17 C 6.0000 0 12.011 3.167169 -5.457337 0.415322 18 C 6.0000 0 12.011 0.367788 -6.157350 0.872111 19 H 1.0000 0 1.008 4.302219 -7.157853 0.198509 20 H 1.0000 0 1.008 3.878174 -4.412593 2.043887 21 H 1.0000 0 1.008 -0.568799 -5.307354 -4.119328 22 C 6.0000 0 12.011 4.123771 -4.686672 -4.195918 23 C 6.0000 0 12.011 4.572843 -3.203127 -6.404003 24 H 1.0000 0 1.008 3.485779 -1.759712 -1.520324 25 H 1.0000 0 1.008 4.110438 0.445087 -4.757787 26 H 1.0000 0 1.008 4.926905 -4.217535 -8.146815 27 H 1.0000 0 1.008 4.217312 -6.728957 -4.394043 28 Au 79.0000 0 196.966 -0.410790 1.999668 -1.983738 29 P 15.0000 0 30.974 0.103387 5.357534 0.705816 30 C 6.0000 0 12.011 -0.139884 -6.428539 3.686296 31 C 6.0000 0 12.011 -0.292501 -8.623783 -0.471470 32 O 8.0000 0 15.999 -1.312361 -4.939438 4.948871 33 O 8.0000 0 15.999 1.031478 -9.667904 -2.006917 34 O 8.0000 0 15.999 0.986245 -8.490693 4.587442 35 O 8.0000 0 15.999 -2.583593 -9.412029 0.193467 36 C 6.0000 0 12.011 0.701291 -8.934193 7.261559 37 H 1.0000 0 1.008 1.731795 -10.664326 7.641837 38 H 1.0000 0 1.008 -1.289081 -9.149633 7.729219 39 H 1.0000 0 1.008 1.491126 -7.362147 8.325439 40 C 6.0000 0 12.011 -3.457954 -11.702014 -1.001482 41 H 1.0000 0 1.008 -2.196268 -13.258756 -0.542200 42 H 1.0000 0 1.008 -3.528090 -11.451383 -3.040912 43 H 1.0000 0 1.008 -5.332052 -12.031933 -0.240924 44 O 8.0000 0 15.999 -0.827274 7.997881 -0.355193 45 O 8.0000 0 15.999 2.976259 5.941872 1.498238 46 O 8.0000 0 15.999 -1.158135 5.037965 3.445401 47 C 6.0000 0 12.011 8.070037 -0.018701 2.042600 48 C 6.0000 0 12.011 8.091973 1.556061 -0.060611 49 C 6.0000 0 12.011 6.382025 3.536292 -0.246982 50 C 6.0000 0 12.011 4.663990 3.907027 1.692303 51 C 6.0000 0 12.011 4.617703 2.373624 3.809926 52 C 6.0000 0 12.011 6.341851 0.397595 3.972081 53 H 1.0000 0 1.008 9.419545 -1.548808 2.189569 54 H 1.0000 0 1.008 9.457223 1.255741 -1.554325 55 H 1.0000 0 1.008 6.378688 4.807443 -1.850030 56 H 1.0000 0 1.008 3.280849 2.752354 5.311214 57 H 1.0000 0 1.008 6.344063 -0.798230 5.632797 58 C 6.0000 0 12.011 -8.009321 1.229398 4.008520 59 C 6.0000 0 12.011 -5.758375 -0.031432 4.491829 60 C 6.0000 0 12.011 -3.470589 1.235176 4.300684 61 C 6.0000 0 12.011 -3.486072 3.758687 3.617945 62 C 6.0000 0 12.011 -5.701903 5.057985 3.143995 63 C 6.0000 0 12.011 -7.978439 3.766498 3.343442 64 H 1.0000 0 1.008 -9.790904 0.237667 4.164208 65 H 1.0000 0 1.008 -5.760543 -2.005698 5.025474 66 H 1.0000 0 1.008 -1.705935 0.276227 4.691074 67 H 1.0000 0 1.008 -5.641106 7.044174 2.655154 68 H 1.0000 0 1.008 -9.731431 4.756646 2.983713 69 C 6.0000 0 12.011 -2.685606 14.667392 3.346257 70 C 6.0000 0 12.011 -4.052688 13.846418 1.262826 71 C 6.0000 0 12.011 -3.407764 11.610033 0.058827 72 C 6.0000 0 12.011 -1.386798 10.222798 0.968952 73 C 6.0000 0 12.011 0.016932 11.009827 3.028904 74 C 6.0000 0 12.011 -0.659560 13.250347 4.217091 75 H 1.0000 0 1.008 -3.193210 16.412074 4.284078 76 H 1.0000 0 1.008 -5.629098 14.948172 0.567488 77 H 1.0000 0 1.008 -4.440714 10.931640 -1.570257 78 H 1.0000 0 1.008 1.607743 9.913965 3.692954 79 H 1.0000 0 1.008 0.419617 13.888609 5.833041 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370482688770 0.00000000 0.00000000 C 1 2 0 2.814476939769 79.77843126 0.00000000 C 2 1 3 2.793035331217 122.08887044 319.79797108 C 2 1 3 1.428883739255 118.38942814 266.84469951 C 5 2 1 1.505889516759 122.05551376 207.68744597 H 6 5 2 1.093596710308 108.46795953 84.28482431 H 6 5 2 1.090789142139 110.89726015 326.85150449 H 3 1 2 1.082283509494 93.92591378 208.11958713 C 1 2 3 1.495762673073 121.19704232 270.50177586 H 10 1 2 1.094651852501 109.20642625 247.60367066 H 10 1 2 1.093529707822 110.40543849 131.27097867 H 10 1 2 1.088008064637 112.63552810 8.29214803 C 1 2 3 1.504529780377 125.45379219 97.22420479 H 14 1 2 1.086968379095 114.69768028 330.36487204 H 14 1 2 1.089683302644 110.34628461 207.68545294 H 14 1 2 1.094851712680 108.76169113 90.96704906 C 4 2 1 1.513600434018 126.17047347 224.89450741 C 6 5 2 1.529158614459 109.40197521 206.25897917 H 18 4 2 1.087984103442 111.43983885 137.55546067 H 18 4 2 1.090829149557 108.33117120 256.45800367 H 5 2 1 1.086977679374 117.92526804 355.44995174 C 4 2 1 1.374800947700 90.00026412 355.70869563 C 3 1 2 1.345734574597 89.36714881 87.62601397 H 4 2 1 1.084619740231 69.62946667 116.97862413 H 3 1 2 1.080918749282 89.41275274 325.03801095 H 24 3 1 1.083428514907 119.50208674 94.84506800 H 23 4 2 1.086931886122 116.68844476 238.09663300 Au 2 1 3 2.078886552509 124.32745892 84.84057936 P 29 2 1 2.292830607899 174.68860045 217.13624487 C 19 6 5 1.520030142580 111.52107373 173.25723567 C 19 6 5 1.526791903133 109.32010369 294.58509156 O 31 19 6 1.205109817475 124.91964802 350.11187305 O 32 19 6 1.206791837211 124.89428775 104.47263559 O 31 19 6 1.331667779930 110.43282614 172.78589655 O 32 19 6 1.329549102045 110.70997388 287.32584932 C 35 31 19 1.442315365749 115.96930774 178.53705575 H 37 35 31 1.084479198500 105.47718254 180.14015065 H 37 35 31 1.087932432373 109.96494051 60.55241421 H 37 35 31 1.087971935587 110.06629598 299.79481811 C 36 32 19 1.443057446505 116.09537121 178.49586389 H 41 36 32 1.087872552599 109.95146446 60.70617060 H 41 36 32 1.087972189196 110.07428727 299.91289306 H 41 36 32 1.084430982566 105.41382098 180.27217117 O 30 29 2 1.584291592003 115.25166998 161.10002846 O 30 29 2 1.607059435626 115.04610265 42.08468362 O 30 29 2 1.604976833544 115.44721589 285.98036225 C 25 4 2 3.207572068894 115.75147607 178.03407775 C 48 25 4 1.390422864881 73.01927095 131.63445190 C 49 48 25 1.388015850778 120.25864988 78.06803032 C 50 49 48 1.384980874817 118.83108086 359.95789100 C 51 50 49 1.383754793300 121.91140901 0.45119693 C 48 25 4 1.388303618016 88.83586749 253.51580517 H 48 25 4 1.082422577998 109.04706850 15.01809125 H 49 48 25 1.082588292130 120.13460020 257.43170035 H 50 49 48 1.082629941187 121.72285312 179.01787384 H 52 51 50 1.082484751715 119.82399694 178.33396354 H 53 48 25 1.082937761005 120.22488044 111.75686947 C 47 30 29 4.158707985695 118.58043480 323.82780766 C 59 47 30 1.389030906966 59.89323684 97.58014344 C 60 59 47 1.387494149269 120.18392930 359.89075237 C 61 60 59 1.383419706262 118.69651441 359.85667522 C 62 61 60 1.382227756756 122.17906882 0.58238028 C 59 47 30 1.388034729827 60.18614263 277.38936198 H 59 47 30 1.082139186561 179.74055928 165.47388447 H 60 59 47 1.082229712096 120.71926146 179.73098620 H 61 60 59 1.082680358827 120.81322575 179.39036462 H 63 62 61 1.082889825644 120.06233079 178.61277202 H 64 59 47 1.082264753940 120.18456510 180.39818250 C 45 30 29 4.154513105088 130.97293626 160.37797338 C 70 45 30 1.388381394809 58.87685505 218.42583291 C 71 70 45 1.386702746793 120.24243217 0.22789091 C 72 71 70 1.383679626363 118.88593488 359.97032353 C 73 72 71 1.383297672706 121.97849036 359.52038001 C 70 45 30 1.387134350948 60.95050369 38.52593109 H 70 45 30 1.082045768223 178.98873927 210.22168832 H 71 70 45 1.082219115279 120.20288033 180.23335943 H 72 71 70 1.082050019794 121.65909883 180.12846659 H 74 73 72 1.080941720273 120.85445947 180.98057869 H 75 70 45 1.082331971960 120.10555006 179.69911325 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589836953055 0.00000000 0.00000000 C 1 2 0 5.318590626400 79.77843126 0.00000000 C 2 1 3 5.278071858367 122.08887044 319.79797108 C 2 1 3 2.700198944406 118.38942814 266.84469951 C 5 2 1 2.845718774618 122.05551376 207.68744597 H 6 5 2 2.066598283440 108.46795953 84.28482431 H 6 5 2 2.061292748498 110.89726015 326.85150449 H 3 1 2 2.045219432204 93.92591378 208.11958713 C 1 2 3 2.826581813450 121.19704232 270.50177586 H 10 1 2 2.068592213217 109.20642625 247.60367066 H 10 1 2 2.066471667091 110.40543849 131.27097867 H 10 1 2 2.056037273661 112.63552810 8.29214803 C 1 2 3 2.843149245241 125.45379219 97.22420479 H 14 1 2 2.054072552722 114.69768028 330.36487204 H 14 1 2 2.059203014705 110.34628461 207.68545294 H 14 1 2 2.068969894220 108.76169113 90.96704906 C 4 2 1 2.860290296479 126.17047347 224.89450741 C 6 5 2 2.889690996654 109.40197521 206.25897917 H 18 4 2 2.055991993564 111.43983885 137.55546067 H 18 4 2 2.061368351561 108.33117120 256.45800367 H 5 2 1 2.054090127702 117.92526804 355.44995174 C 4 2 1 2.597997279809 90.00026412 355.70869563 C 3 1 2 2.543069794937 89.36714881 87.62601397 H 4 2 1 2.049634268482 69.62946667 116.97862413 H 3 1 2 2.042640409163 89.41275274 325.03801095 H 24 3 1 2.047383178856 119.50208674 94.84506800 H 23 4 2 2.054003590997 116.68844476 238.09663300 Au 2 1 3 3.928526247734 124.32745892 84.84057936 P 29 2 1 4.332821920401 174.68860045 217.13624487 C 19 6 5 2.872440684781 111.52107373 173.25723567 C 19 6 5 2.885218560410 109.32010369 294.58509156 O 31 19 6 2.277327516328 124.91964802 350.11187305 O 32 19 6 2.280506072980 124.89428775 104.47263559 O 31 19 6 2.516487405435 110.43282614 172.78589655 O 32 19 6 2.512483684467 110.70997388 287.32584932 C 35 31 19 2.725581040013 115.96930774 178.53705575 H 37 35 31 2.049368683099 105.47718254 180.14015065 H 37 35 31 2.055894349396 109.96494051 60.55241421 H 37 35 31 2.055968999651 110.06629598 299.79481811 C 36 32 19 2.726983369410 116.09537121 178.49586389 H 41 36 32 2.055781193022 109.95146446 60.70617060 H 41 36 32 2.055969478904 110.07428727 299.91289306 H 41 36 32 2.049277568189 105.41382098 180.27217117 O 30 29 2 2.993877225159 115.25166998 161.10002846 O 30 29 2 3.036902214266 115.04610265 42.08468362 O 30 29 2 3.032966666686 115.44721589 285.98036225 C 25 4 2 6.061432765026 115.75147607 178.03407775 C 48 25 4 2.627518424968 73.01927095 131.63445190 C 49 48 25 2.622969827513 120.25864988 78.06803032 C 50 49 48 2.617234554122 118.83108086 359.95789100 C 51 50 49 2.614917595837 121.91140901 0.45119693 C 48 25 4 2.623513628783 88.83586749 253.51580517 H 48 25 4 2.045482233590 109.04706850 15.01809125 H 49 48 25 2.045795387915 120.13460020 257.43170035 H 50 49 48 2.045874093226 121.72285312 179.01787384 H 52 51 50 2.045599724886 119.82399694 178.33396354 H 53 48 25 2.046455788380 120.22488044 111.75686947 C 47 30 29 7.858819163915 118.58043480 323.82780766 C 59 47 30 2.624888005717 59.89323684 97.58014344 C 60 59 47 2.621983954536 120.18392930 359.89075237 C 61 60 59 2.614284373104 118.69651441 359.85667522 C 62 61 60 2.612031914972 122.17906882 0.58238028 C 59 47 30 2.623005503744 60.18614263 277.38936198 H 59 47 30 2.044946701384 179.74055928 165.47388447 H 60 59 47 2.045117769855 120.71926146 179.73098620 H 61 60 59 2.045969368759 120.81322575 179.39036462 H 63 62 61 2.046365203677 120.06233079 178.61277202 H 64 59 47 2.045183989342 120.18456510 180.39818250 C 45 30 29 7.850891988403 130.97293626 160.37797338 C 70 45 30 2.623660605621 58.87685505 218.42583291 C 71 70 45 2.620488420594 120.24243217 0.22789091 C 72 71 70 2.614775550912 118.88593488 359.97032353 C 73 72 71 2.614053763104 121.97849036 359.52038001 C 70 45 30 2.621304034247 60.95050369 38.52593109 H 70 45 30 2.044770166309 178.98873927 210.22168832 H 71 70 45 2.045097744772 120.20288033 180.23335943 H 72 71 70 2.044778200615 121.65909883 180.12846659 H 74 73 72 2.042683818047 120.85445947 180.98057869 H 75 70 45 2.045311012991 120.10555006 179.69911325 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.905 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430130077 Eh Current gradient norm .... 0.010449188 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044949207 0.000152966 0.000535151 0.000779411 0.001160069 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04494921 and components: 1. -0.02442384 2. 0.14816639 3. 0.04706096 4. -0.00826674 5. -0.00213157 6. -0.00757654 7. 0.03715793 8. -0.00213472 9. -0.07061957 10. 0.00079933 11. 0.00329665 12. 0.02717906 13. -0.00271670 14. 0.00382478 15. -0.00212449 16. 0.04925753 17. -0.04846347 18. -0.03265643 19. -0.00109400 20. -0.00117828 21. -0.00132593 22. 0.15478930 23. -0.16150265 24. 0.09479596 25. -0.00570588 26. -0.00612269 27. -0.00611053 28. -0.00150141 29. -0.00881048 30. 0.00649895 31. -0.00157450 32. -0.00077295 33. -0.00099857 34. 0.00188979 35. 0.00016738 36. -0.00377071 37. 0.00014589 38. 0.00000632 39. 0.00003917 40. 0.00001064 41. 0.00026838 42. 0.00007206 43. -0.00014975 44. -0.00017839 45. -0.00334345 46. -0.00083169 47. -0.00536203 48. -0.00036563 49. 0.00056434 50. 0.00160141 51. 0.00465351 52. -0.00045966 53. 0.00028926 54. 0.00000898 55. -0.00008773 56. -0.00007587 57. 0.00004697 58. 0.00559752 59. 0.00008796 60. -0.00024533 61. 0.01040350 62. -0.00000590 63. -0.00016330 64. -0.00212583 65. 0.00270110 66. -0.00015448 67. -0.00011304 68. 0.00043474 69. 0.00000402 70. -0.00077431 71. -0.00559731 72. -0.00122273 73. -0.00008648 74. -0.00003093 75. 0.00039540 76. 0.00055065 77. -0.00032850 78. 0.00265866 79. -0.00044085 80. 0.00079427 81. 0.00056184 82. -0.01072807 83. 0.00194769 84. -0.00001928 85. -0.00001482 86. 0.00046882 87. -0.00008517 88. -0.00464107 89. -0.00458368 90. -0.01325317 91. -0.02719194 92. -0.05280746 93. 0.08387388 94. -0.02073387 95. -0.00630357 96. -0.02381828 97. -0.08886142 98. -0.00807381 99. -0.00983875 100. -0.07697177 101. -0.03213300 102. -0.04263116 103. 0.07781069 104. 0.04313434 105. 0.00264803 106. -0.10714727 107. 0.00569237 108. -0.01898297 109. -0.02415547 110. -0.00688608 111. 0.00925619 112. -0.00072024 113. -0.00755911 114. 0.02693830 115. -0.01297198 116. -0.00476072 117. 0.00873360 118. -0.00613388 119. -0.00533349 120. 0.02133737 121. 0.01643457 122. 0.01534354 123. 0.00005654 124. 0.00448026 125. -0.06949360 126. 0.03443608 127. -0.01035739 128. 0.01638670 129. -0.11973684 130. 0.05848929 131. 0.04057619 132. 0.01276588 133. 0.03835929 134. -0.01616209 135. -0.02680227 136. 0.05022422 137. 0.02194621 138. -0.08059816 139. 0.00144921 140. 0.01232580 141. -0.00194335 142. 0.02420893 143. 0.00724938 144. -0.03502895 145. -0.00552049 146. 0.00010822 147. -0.00068318 148. 0.00073593 149. 0.00307965 150. 0.00249514 151. -0.00547761 152. 0.00063626 153. 0.00124857 154. -0.00023207 155. 0.00001870 156. 0.00001920 157. 0.00001677 158. 0.00006090 159. 0.00011848 160. -0.00009772 161. -0.00015585 162. -0.00034494 163. 0.00083117 164. -0.00021740 165. -0.00006957 166. 0.00923389 167. -0.01793810 168. -0.00624611 169. -0.00073145 170. 0.00084821 171. -0.00008102 172. -0.00026271 173. 0.00027586 174. 0.00000354 175. 0.00253859 176. -0.00243031 177. 0.00000391 178. -0.00037035 179. -0.00207748 180. 0.00260837 181. 0.00014849 182. -0.00017504 183. 0.00003949 184. 0.00040844 185. -0.00082189 186. 0.00044539 187. -0.00030514 188. -0.00045568 189. 0.00076103 190. -0.00134736 191. 0.00269083 192. -0.00134073 193. -0.00364196 194. 0.00310015 195. 0.00053917 196. 0.00136101 197. 0.00007653 198. -0.00141507 199. 0.00017663 200. 0.00109777 201. -0.00127781 202. 0.00003089 203. 0.00002113 204. -0.00005013 205. 0.00119501 206. -0.00001631 207. -0.00118343 208. 0.00085165 209. -0.00063688 210. -0.00021488 211. -0.00022470 212. 0.00066520 213. -0.00044592 214. 0.00006770 215. -0.00092904 216. 0.00078155 217. 0.00011814 218. -0.00013369 219. 0.00000419 220. 0.00038633 221. -0.00033317 222. -0.00005938 223. -0.00953390 224. 0.07558252 225. 0.01966732 226. -0.06544910 227. 0.28328072 228. -0.10113329 229. 0.33387100 230. -0.05054302 231. -0.19086560 232. 0.13740943 233. -0.23051120 234. 0.17705503 235. -0.15551930 236. -0.06073303 237. 0.01553975 238. -0.05205917 239. 0.02421361 240. 0.01231353 241. -0.01154019 242. 0.04936831 243. 0.07141556 244. -0.02979949 245. -0.00775224 246. -0.09388998 247. -0.12513739 248. 0.20065707 249. 0.19959249 250. -0.12620196 251. -0.08132342 252. -0.04887264 253. -0.13564850 254. -0.02895785 255. -0.04966152 256. -0.11573372 257. -0.02718296 258. -0.00944171 259. -0.03932115 260. 0.00089866 261. -0.01684259 262. -0.06140863 263. -0.16096443 264. 0.17632286 265. -0.19537188 266. 0.14191542 267. 0.04164362 268. 0.08063181 269. -0.01503922 270. 0.02394897 271. 0.16867179 272. -0.05118285 273. 0.22372643 274. 0.00387179 275. -0.00751584 276. -0.06740456 277. -0.03193811 278. -0.02393588 279. -0.04615328 280. -0.04367569 281. 0.04265253 282. 0.00642715 283. -0.04000839 284. 0.04631984 285. -0.05983992 286. 0.06597908 287. -0.06233981 288. -0.00576215 289. 0.06847897 290. 0.00538408 291. 0.00176193 292. -0.00214332 293. 0.00005332 294. 0.00039180 295. 0.00050047 296. 0.00024598 297. 0.00131876 298. 0.00088920 299. 0.00173815 300. 0.00222144 301. -0.01324965 302. 0.02896416 303. -0.00083806 304. 0.00281504 305. -0.02009524 306. 0.00067500 307. -0.01109742 308. -0.02077567 309. 0.00049326 310. 0.00287311 311. -0.00120857 312. 0.00117128 313. 0.00926161 314. 0.01095812 315. 0.00109286 316. 0.00278937 317. -0.01365068 318. -0.00571543 319. -0.00609303 320. 0.00184222 321. -0.04056304 322. -0.04797762 323. 0.00532465 324. -0.00242000 325. 0.00451744 326. -0.00322721 327. 0.00115973 328. 0.00197759 329. -0.00121181 330. -0.00039395 331. -0.00239530 332. -0.00479041 333. 0.00000763 334. -0.00238748 335. 0.00097379 336. 0.00100321 337. 0.00006543 338. 0.00009485 339. -0.00226903 340. -0.00136573 341. -0.00189185 342. -0.00098855 343. 0.00149468 344. 0.00115181 345. 0.00295553 346. 0.00261267 347. -0.00369880 348. -0.00513316 349. -0.00183589 350. -0.00059211 351. -0.00204979 352. -0.00037821 353. 0.00009541 354. -0.00011313 355. -0.00034576 356. -0.00055430 357. 0.00027517 358. 0.00024652 359. 0.00071953 360. 0.00069087 361. -0.00094067 362. 0.00021975 363. -0.00252011 364. -0.00135970 365. 0.00060954 366. 0.00217877 367. -0.00158714 368. -0.00001790 369. -0.00079246 370. 0.00135707 371. 0.00385496 372. 0.00600449 373. 0.00295827 374. -0.00168607 375. 0.00105455 376. -0.00387039 377. -0.00127579 378. -0.00620074 379. -0.00088444 380. 0.00144320 381. -0.00246927 382. -0.00014163 383. 0.00100654 384. -0.00015622 385. 0.00260616 386. 0.00144340 Lambda that maximizes along the TS mode: 0.00002345 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00059090 step = 0.00059090 In cycle 2: lambdaN = -0.00062569 step = 0.00003479 In cycle 3: lambdaN = -0.00062574 step = 0.00000004 In cycle 4: lambdaN = -0.00062574 step = 0.00000000 Lambda that minimizes along all other modes: -0.00062574 Calculated stepsize too large ( 0.1881 > 0.1000). Scaled with 0.5315. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0123646349 RMS(Int)= 0.0050838275 done Storing new coordinates .... done The predicted energy change is .... 0.014282776 Previously predicted energy change .... 0.017285706 Actually observed energy change .... -0.000218568 Ratio of predicted to observed change .... 0.012644408 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002185675 0.0000050000 NO RMS gradient 0.0005643760 0.0001000000 NO MAX gradient 0.0034903689 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0531499597 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0281 Max(Angles) 0.18 Max(Dihed) 1.27 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3705 -0.000621 0.0003 1.3708 2. B(C 4,C 1) 1.4289 -0.000588 -0.0003 1.4286 3. B(C 5,C 4) 1.5059 0.000678 -0.0001 1.5058 4. B(H 6,C 5) 1.0936 0.000127 0.0001 1.0937 5. B(H 7,C 5) 1.0908 -0.000104 0.0001 1.0909 6. B(H 8,C 2) 1.0823 -0.000624 -0.0001 1.0822 7. B(C 9,C 0) 1.4958 -0.000016 0.0001 1.4958 8. B(H 10,C 9) 1.0947 0.000068 -0.0001 1.0945 9. B(H 11,H 8) 2.6057 -0.002524 0.0281 2.6339 10. B(H 11,C 9) 1.0935 0.000091 -0.0003 1.0933 11. B(H 12,C 9) 1.0880 -0.000060 0.0000 1.0880 12. B(C 13,C 0) 1.5045 -0.000667 0.0003 1.5048 13. B(H 14,C 13) 1.0870 0.000186 0.0000 1.0870 14. B(H 15,C 13) 1.0897 0.000002 0.0000 1.0897 15. B(H 16,C 13) 1.0949 -0.000003 -0.0000 1.0948 16. B(C 17,C 3) 1.5136 -0.001065 -0.0003 1.5133 17. B(C 18,C 17) 1.5460 -0.001832 0.0002 1.5462 18. B(C 18,C 5) 1.5292 -0.000721 0.0003 1.5294 19. B(H 19,C 17) 1.0880 0.000024 -0.0000 1.0880 20. B(H 20,C 17) 1.0908 0.000133 0.0000 1.0909 21. B(H 21,C 4) 1.0870 0.000151 -0.0000 1.0869 22. B(C 22,C 3) 1.3748 -0.003490 -0.0004 1.3744 23. B(C 23,C 22) 1.4276 0.003294 0.0002 1.4278 24. B(C 23,C 2) 1.3457 -0.003063 -0.0001 1.3457 25. B(H 24,C 3) 1.0846 0.000073 -0.0000 1.0846 26. B(H 25,C 2) 1.0809 0.000080 0.0001 1.0810 27. B(H 26,C 23) 1.0834 0.000114 -0.0000 1.0834 28. B(H 27,C 22) 1.0869 0.000052 0.0000 1.0869 29. B(Au 28,C 1) 2.0789 0.000089 -0.0001 2.0788 30. B(P 29,Au 28) 2.2928 0.000170 -0.0002 2.2927 31. B(C 30,C 18) 1.5200 -0.000064 0.0000 1.5200 32. B(C 31,C 18) 1.5268 0.000021 -0.0000 1.5268 33. B(O 32,C 30) 1.2051 0.000245 -0.0001 1.2050 34. B(O 33,C 31) 1.2068 -0.000023 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000034 -0.0000 1.3316 36. B(O 35,C 31) 1.3295 0.000058 0.0000 1.3296 37. B(C 36,O 34) 1.4423 -0.000014 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000001 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000001 0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000002 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000002 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000002 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000002 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000301 -0.0001 1.5842 46. B(O 45,P 29) 1.6071 0.000198 -0.0000 1.6070 47. B(O 46,P 29) 1.6050 0.000096 -0.0001 1.6049 48. B(C 48,C 47) 1.3904 0.000019 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000008 -0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000051 0.0000 1.3850 51. B(C 50,O 45) 1.4027 -0.000068 -0.0001 1.4027 52. B(C 51,C 50) 1.3838 -0.000010 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000028 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000013 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000018 0.0000 1.0826 57. B(H 55,C 49) 1.0826 0.000006 0.0000 1.0826 58. B(H 55,H 25) 3.0228 -0.000198 -0.0281 2.9947 59. B(H 56,C 51) 1.0825 -0.000000 -0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000016 -0.0000 1.0829 61. B(H 57,H 20) 2.9946 0.000068 0.0170 3.0116 62. B(C 59,C 58) 1.3890 -0.000005 -0.0000 1.3890 63. B(C 60,C 59) 1.3875 -0.000001 0.0000 1.3875 64. B(C 61,C 60) 1.3834 0.000224 -0.0001 1.3833 65. B(C 61,O 46) 1.4086 0.000035 -0.0000 1.4086 66. B(C 62,C 61) 1.3822 0.000016 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 -0.000007 -0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000014 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000002 -0.0000 1.0821 70. B(H 65,C 59) 1.0822 0.000000 -0.0000 1.0822 71. B(H 66,O 32) 2.7712 0.000012 -0.0048 2.7664 72. B(H 66,C 60) 1.0827 0.000085 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000003 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000019 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000079 -0.0000 1.3867 77. B(C 72,C 71) 1.3837 0.000060 -0.0000 1.3837 78. B(C 72,O 44) 1.4017 0.000136 -0.0000 1.4017 79. B(C 73,C 72) 1.3833 0.000067 -0.0000 1.3833 80. B(C 74,C 73) 1.3890 0.000101 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000056 -0.0000 1.3871 82. B(H 75,H 7) 10.1370 -0.000044 -0.0029 10.1341 83. B(H 75,C 69) 1.0820 0.000123 -0.0001 1.0820 84. B(H 76,C 70) 1.0822 0.000001 -0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000000 0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000011 -0.0000 1.0809 87. B(H 79,C 74) 1.0823 0.000002 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.20 0.000038 0.02 121.21 89. A(C 9,C 0,C 13) 113.05 0.000304 -0.05 113.00 90. A(C 1,C 0,C 13) 125.45 -0.000405 -0.00 125.45 91. A(C 4,C 1,Au 28) 117.25 0.000048 0.03 117.28 92. A(C 0,C 1,Au 28) 124.33 0.000725 0.04 124.37 93. A(C 0,C 1,C 4) 118.39 -0.000721 -0.08 118.31 94. A(H 8,C 2,H 25) 116.89 0.000432 0.01 116.91 95. A(C 23,C 2,H 25) 122.58 0.000256 -0.03 122.55 96. A(H 8,C 2,C 23) 120.46 -0.000701 0.01 120.47 97. A(C 17,C 3,C 22) 121.85 0.000955 -0.01 121.84 98. A(C 22,C 3,H 24) 119.12 -0.000274 0.01 119.13 99. A(C 17,C 3,H 24) 115.99 -0.000562 0.03 116.02 100. A(C 1,C 4,C 5) 122.06 -0.000232 -0.06 122.00 101. A(C 5,C 4,H 21) 112.63 0.000015 0.03 112.66 102. A(C 1,C 4,H 21) 117.93 0.000027 0.05 117.98 103. A(C 4,C 5,H 6) 108.47 -0.000574 -0.13 108.34 104. A(H 6,C 5,C 18) 111.62 -0.000415 -0.08 111.55 105. A(H 6,C 5,H 7) 107.17 -0.000013 0.01 107.18 106. A(C 4,C 5,C 18) 109.40 0.000242 0.18 109.58 107. A(H 7,C 5,C 18) 109.27 0.000397 0.01 109.27 108. A(C 4,C 5,H 7) 110.90 0.000355 0.00 110.90 109. A(H 10,C 9,H 11) 106.14 -0.001086 -0.04 106.10 110. A(H 11,C 9,H 12) 109.68 0.000136 -0.06 109.62 111. A(C 0,C 9,H 10) 109.21 -0.000843 0.04 109.24 112. A(C 0,C 9,H 12) 112.64 0.000002 0.00 112.64 113. A(H 10,C 9,H 12) 108.56 -0.000046 0.08 108.63 114. A(C 0,C 9,H 11) 110.41 0.001733 -0.02 110.39 115. A(C 0,C 13,H 14) 114.70 -0.000012 -0.01 114.69 116. A(H 15,C 13,H 16) 106.70 -0.000042 -0.00 106.70 117. A(H 14,C 13,H 16) 107.67 0.000115 0.03 107.70 118. A(H 14,C 13,H 15) 108.34 0.000053 -0.01 108.33 119. A(C 0,C 13,H 15) 110.35 -0.000014 -0.03 110.32 120. A(C 0,C 13,H 16) 108.76 -0.000100 0.03 108.79 121. A(H 19,C 17,H 20) 108.19 -0.000323 0.03 108.21 122. A(C 3,C 17,H 20) 108.33 0.000154 -0.07 108.26 123. A(C 18,C 17,H 20) 109.17 0.000984 -0.06 109.11 124. A(C 3,C 17,H 19) 111.44 0.001682 -0.05 111.39 125. A(C 3,C 17,C 18) 109.33 -0.002883 0.18 109.52 126. A(C 18,C 17,H 19) 110.32 0.000424 -0.03 110.29 127. A(C 30,C 18,C 31) 109.58 -0.000493 0.07 109.65 128. A(C 5,C 18,C 31) 109.32 0.000118 -0.02 109.30 129. A(C 5,C 18,C 17) 105.61 -0.000833 0.08 105.69 130. A(C 17,C 18,C 30) 110.19 0.000037 -0.09 110.10 131. A(C 5,C 18,C 30) 111.52 0.000799 -0.03 111.49 132. A(C 17,C 18,C 31) 110.57 0.000383 -0.01 110.55 133. A(C 23,C 22,H 27) 117.40 0.000226 -0.01 117.40 134. A(C 3,C 22,H 27) 116.69 -0.000141 0.02 116.71 135. A(C 3,C 22,C 23) 125.63 0.000004 0.01 125.65 136. A(C 22,C 23,H 26) 116.94 -0.000025 -0.01 116.93 137. A(C 2,C 23,H 26) 119.50 -0.000429 0.00 119.50 138. A(C 2,C 23,C 22) 123.28 0.000584 0.03 123.31 139. A(C 1,Au 28,P 29) 174.69 -0.000063 -0.07 174.62 140. A(O 45,P 29,O 46) 100.26 -0.000262 -0.01 100.25 141. A(O 44,P 29,O 46) 106.48 0.000173 -0.01 106.47 142. A(Au 28,P 29,O 46) 115.45 -0.000397 0.01 115.45 143. A(O 44,P 29,O 45) 102.52 -0.000136 -0.02 102.50 144. A(Au 28,P 29,O 45) 115.05 0.000486 0.01 115.06 145. A(Au 28,P 29,O 44) 115.25 0.000112 0.01 115.27 146. A(O 32,C 30,O 34) 124.59 0.000065 -0.00 124.58 147. A(C 18,C 30,O 32) 124.92 -0.000046 -0.00 124.92 148. A(C 18,C 30,O 34) 110.43 -0.000018 0.00 110.44 149. A(O 33,C 31,O 35) 124.33 -0.000070 0.00 124.33 150. A(C 18,C 31,O 35) 110.71 0.000038 -0.00 110.71 151. A(C 18,C 31,O 33) 124.89 0.000028 -0.00 124.89 152. A(C 30,O 34,C 36) 115.97 -0.000009 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000009 -0.00 116.09 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.96 0.000000 -0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000002 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000001 0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000000 0.00 110.88 159. A(O 34,C 36,H 39) 110.07 0.000000 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000005 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000000 -0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000004 0.00 105.42 163. A(H 41,C 40,H 42) 109.56 -0.000004 -0.00 109.56 164. A(O 35,C 40,H 42) 110.07 0.000000 0.00 110.08 165. A(O 35,C 40,H 41) 109.95 -0.000005 -0.00 109.95 166. A(P 29,O 44,C 72) 129.00 0.000288 -0.05 128.95 167. A(P 29,O 45,C 50) 118.27 0.000128 0.03 118.31 168. A(P 29,O 46,C 61) 118.23 -0.000079 0.04 118.27 169. A(C 52,C 47,H 53) 120.03 0.000001 -0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000006 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000008 0.00 119.94 172. A(C 49,C 48,H 54) 119.60 0.000012 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000003 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000016 -0.00 120.26 175. A(C 50,C 49,H 55) 119.44 -0.000088 -0.01 119.43 176. A(C 48,C 49,H 55) 121.72 0.000063 0.00 121.73 177. A(C 48,C 49,C 50) 118.83 0.000023 0.00 118.83 178. A(C 49,C 50,C 51) 121.91 0.000009 -0.00 121.91 179. A(O 45,C 50,C 51) 119.88 0.000164 0.00 119.88 180. A(O 45,C 50,C 49) 118.19 -0.000173 -0.00 118.19 181. A(C 52,C 51,H 56) 121.52 0.000017 -0.00 121.52 182. A(C 50,C 51,H 56) 119.82 0.000003 0.00 119.83 183. A(C 50,C 51,C 52) 118.64 -0.000018 -0.00 118.64 184. A(C 51,C 52,H 57) 119.36 0.000027 -0.00 119.35 185. A(C 47,C 52,H 57) 120.22 -0.000035 0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000009 0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000014 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000009 -0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000024 -0.00 120.08 190. A(C 60,C 59,H 65) 119.10 -0.000013 0.01 119.11 191. A(C 58,C 59,H 65) 120.72 0.000019 -0.01 120.70 192. A(C 58,C 59,C 60) 120.18 -0.000005 0.01 120.19 193. A(C 61,C 60,H 66) 120.49 0.000049 0.00 120.49 194. A(C 59,C 60,H 66) 120.81 -0.000041 0.01 120.82 195. A(C 59,C 60,C 61) 118.70 -0.000008 -0.01 118.69 196. A(C 60,C 61,C 62) 122.18 -0.000040 0.00 122.18 197. A(O 46,C 61,C 62) 119.41 -0.000024 -0.01 119.40 198. A(O 46,C 61,C 60) 118.40 0.000065 0.00 118.41 199. A(C 63,C 62,H 67) 121.43 -0.000003 0.00 121.43 200. A(C 61,C 62,H 67) 120.06 0.000002 -0.00 120.06 201. A(C 61,C 62,C 63) 118.50 0.000002 0.00 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000017 0.00 119.46 203. A(C 58,C 63,H 68) 120.18 -0.000011 0.00 120.19 204. A(C 58,C 63,C 62) 120.36 0.000028 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000031 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000015 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000045 0.01 119.83 208. A(C 69,C 70,C 71) 120.24 0.000023 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000005 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000018 0.00 120.20 211. A(C 70,C 71,C 72) 118.89 0.000048 -0.00 118.88 212. A(C 72,C 71,H 77) 119.45 -0.000031 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000016 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000076 0.01 121.98 215. A(O 44,C 72,C 73) 122.23 0.000106 -0.02 122.22 216. A(O 44,C 72,C 71) 115.78 -0.000029 0.01 115.79 217. A(C 72,C 73,C 74) 118.38 0.000026 -0.00 118.38 218. A(C 74,C 73,H 78) 120.76 -0.000012 0.01 120.77 219. A(C 72,C 73,H 78) 120.85 -0.000014 -0.01 120.85 220. A(C 69,C 74,C 73) 120.68 0.000025 -0.00 120.68 221. A(C 73,C 74,H 79) 119.21 -0.000008 0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000017 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -4.66 -0.000741 -0.37 -5.02 224. D(Au 28,C 1,C 0,C 13) -177.94 -0.000054 -0.43 -178.37 225. D(C 4,C 1,C 0,C 13) 4.07 -0.001860 -0.35 3.72 226. D(C 4,C 1,C 0,C 9) 177.35 -0.002547 -0.28 177.06 227. D(C 5,C 4,C 1,Au 28) 29.55 0.000289 0.16 29.71 0.28 228. D(H 21,C 4,C 1,Au 28) 177.31 -0.000084 0.23 177.54 229. D(C 5,C 4,C 1,C 0) -152.31 0.001983 0.08 -152.23 0.33 230. D(H 21,C 4,C 1,C 0) -4.55 0.001609 0.15 -4.40 231. D(H 6,C 5,C 4,C 1) 84.28 -0.000409 -0.13 84.15 232. D(H 7,C 5,C 4,H 21) 177.56 0.000097 -0.15 177.41 233. D(H 7,C 5,C 4,C 1) -33.15 -0.000250 -0.07 -33.22 234. D(H 6,C 5,C 4,H 21) -65.01 -0.000062 -0.21 -65.22 235. D(C 18,C 5,C 4,C 1) -153.74 -0.001127 -0.19 -153.94 236. D(H 10,C 9,C 0,C 13) 61.66 0.000148 -1.22 60.44 237. D(H 10,C 9,C 0,C 1) -112.40 0.000799 -1.27 -113.67 238. D(H 11,C 9,C 0,C 13) -54.68 0.000966 -1.18 -55.86 239. D(H 11,C 9,C 0,C 1) 131.27 0.001616 -1.23 130.04 240. D(H 12,C 9,C 0,C 1) 8.29 0.000159 -1.14 7.15 241. D(H 16,C 13,C 0,C 1) 90.97 -0.000224 -0.15 90.81 242. D(H 14,C 13,C 0,C 9) 156.61 0.000359 -0.25 156.36 243. D(H 15,C 13,C 0,C 9) 33.93 0.000309 -0.20 33.73 244. D(H 14,C 13,C 0,C 1) -29.64 -0.000291 -0.20 -29.84 245. D(H 15,C 13,C 0,C 1) -152.31 -0.000341 -0.15 -152.47 246. D(H 20,C 17,C 3,C 22) 139.45 0.000943 -0.06 139.39 247. D(C 18,C 17,C 3,C 22) -101.67 0.000569 -0.07 -101.74 248. D(C 18,C 17,C 3,H 24) 98.25 0.000264 -0.17 98.09 249. D(H 19,C 17,C 3,H 24) -139.53 -0.000063 -0.12 -139.64 250. D(H 19,C 17,C 3,C 22) 20.55 0.000242 -0.02 20.53 251. D(C 17,C 18,C 5,H 6) 173.62 0.000105 0.09 173.71 252. D(C 17,C 18,C 5,H 7) -68.02 0.000089 0.05 -67.96 253. D(C 17,C 18,C 5,C 4) 53.56 0.000927 0.17 53.74 254. D(C 30,C 18,C 5,H 7) 51.68 0.000060 -0.02 51.66 255. D(C 30,C 18,C 17,H 20) -28.57 -0.000060 0.07 -28.50 256. D(C 30,C 18,C 5,C 4) 173.26 0.000898 0.10 173.36 257. D(C 30,C 18,C 17,C 3) -146.92 0.000862 0.08 -146.84 258. D(C 30,C 18,C 17,H 19) 90.19 0.000403 0.05 90.24 259. D(C 5,C 18,C 17,H 20) 92.00 0.000423 0.04 92.04 260. D(C 5,C 18,C 17,H 19) -149.24 0.000885 0.01 -149.23 261. D(C 5,C 18,C 17,C 3) -26.35 0.001345 0.05 -26.30 262. D(C 30,C 18,C 5,H 6) -66.68 0.000077 0.01 -66.67 263. D(H 27,C 22,C 3,H 24) 171.58 0.000654 0.14 171.72 264. D(H 27,C 22,C 3,C 17) 12.11 0.000384 0.03 12.14 265. D(C 23,C 22,C 3,H 24) -14.64 0.001667 0.40 -14.25 266. D(C 23,C 22,C 3,C 17) -174.11 0.001398 0.29 -173.82 267. D(H 26,C 23,C 22,H 27) 1.65 -0.000172 0.10 1.75 268. D(H 26,C 23,C 22,C 3) -172.09 -0.001171 -0.16 -172.25 269. D(C 2,C 23,C 22,H 27) 175.54 0.001213 0.31 175.85 270. D(C 2,C 23,C 22,C 3) 1.80 0.000213 0.05 1.85 271. D(H 26,C 23,C 2,H 25) -176.26 -0.000474 0.06 -176.20 272. D(H 26,C 23,C 2,H 8) 0.66 -0.000765 -0.15 0.52 273. D(C 22,C 23,C 2,H 25) 10.00 -0.001918 -0.16 9.85 274. D(C 22,C 23,C 2,H 8) -173.08 -0.002209 -0.36 -173.44 275. D(P 29,Au 28,C 1,C 4) 35.15 0.000781 -0.42 34.74 276. D(P 29,Au 28,C 1,C 0) -142.86 -0.000992 -0.34 -143.20 277. D(O 46,P 29,Au 28,C 1) -74.02 0.000054 0.14 -73.88 278. D(O 45,P 29,Au 28,C 1) 42.08 -0.000228 0.15 42.23 279. D(O 44,P 29,Au 28,C 1) 161.10 0.000064 0.14 161.24 280. D(O 34,C 30,C 18,C 17) -70.27 -0.000244 -0.22 -70.49 281. D(O 34,C 30,C 18,C 5) 172.79 0.000274 -0.25 172.54 282. D(O 32,C 30,C 18,C 31) -131.07 -0.000052 -0.30 -131.36 283. D(O 32,C 30,C 18,C 17) 107.06 -0.000231 -0.27 106.79 284. D(O 32,C 30,C 18,C 5) -9.89 0.000286 -0.30 -10.18 285. D(O 33,C 31,C 18,C 5) 104.47 -0.000468 0.10 104.57 286. D(O 35,C 31,C 18,C 17) 171.47 0.000341 0.03 171.51 287. D(O 35,C 31,C 18,C 5) -72.67 -0.000380 0.11 -72.56 288. D(O 33,C 31,C 18,C 30) -133.03 0.000283 0.09 -132.94 289. D(O 33,C 31,C 18,C 17) -11.38 0.000253 0.02 -11.36 290. D(C 36,O 34,C 30,C 18) 178.54 -0.000006 -0.05 178.49 291. D(C 36,O 34,C 30,O 32) 1.20 -0.000014 -0.00 1.20 292. D(C 40,O 35,C 31,O 33) 1.33 0.000048 0.02 1.35 293. D(C 40,O 35,C 31,C 18) 178.50 -0.000036 0.01 178.50 294. D(H 39,C 36,O 34,C 30) -60.21 -0.000003 0.09 -60.12 295. D(H 38,C 36,O 34,C 30) 60.55 -0.000002 0.09 60.64 296. D(H 37,C 36,O 34,C 30) -179.86 -0.000002 0.08 -179.78 297. D(H 43,C 40,O 35,C 31) -179.73 -0.000006 0.04 -179.69 298. D(H 42,C 40,O 35,C 31) -60.09 0.000002 0.04 -60.05 299. D(H 41,C 40,O 35,C 31) 60.71 -0.000006 0.04 60.74 300. D(C 72,O 44,P 29,O 46) 32.37 0.000032 -0.12 32.26 301. D(C 72,O 44,P 29,O 45) -72.46 0.000313 -0.10 -72.56 302. D(C 72,O 44,P 29,Au 28) 161.79 -0.000270 -0.10 161.69 303. D(C 50,O 45,P 29,O 46) 92.21 0.000177 -0.26 91.95 304. D(C 50,O 45,P 29,O 44) -158.18 0.000245 -0.28 -158.46 305. D(C 50,O 45,P 29,Au 28) -32.30 0.000584 -0.27 -32.57 306. D(C 61,O 46,P 29,O 45) -160.77 -0.000113 -0.03 -160.81 307. D(C 61,O 46,P 29,O 44) 92.77 0.000081 -0.01 92.76 308. D(C 61,O 46,P 29,Au 28) -36.54 0.000088 -0.02 -36.56 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000026 0.00 0.01 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000040 0.01 179.00 311. D(C 49,C 48,C 47,H 53) -179.36 -0.000033 0.01 -179.35 312. D(C 49,C 48,C 47,C 52) -0.37 -0.000047 0.02 -0.35 313. D(H 55,C 49,C 48,H 54) -0.35 -0.000078 -0.02 -0.37 314. D(H 55,C 49,C 48,C 47) 179.02 -0.000072 -0.03 178.98 315. D(C 50,C 49,C 48,H 54) -179.41 0.000015 0.01 -179.40 316. D(C 50,C 49,C 48,C 47) -0.04 0.000022 0.00 -0.04 317. D(C 51,C 50,C 49,H 55) -178.63 0.000141 0.01 -178.62 318. D(C 51,C 50,C 49,C 48) 0.45 0.000051 -0.03 0.42 319. D(O 45,C 50,C 49,H 55) -0.16 0.000153 -0.05 -0.21 320. D(O 45,C 50,C 49,C 48) 178.92 0.000063 -0.09 178.83 321. D(C 51,C 50,O 45,P 29) -78.35 0.000687 -0.27 -78.62 322. D(C 49,C 50,O 45,P 29) 103.15 0.000677 -0.21 102.94 323. D(H 56,C 51,C 50,C 49) 178.33 -0.000007 0.03 178.37 324. D(H 56,C 51,C 50,O 45) -0.11 -0.000014 0.09 -0.02 325. D(C 52,C 51,C 50,C 49) -0.43 -0.000096 0.03 -0.40 326. D(C 52,C 51,C 50,O 45) -178.88 -0.000104 0.10 -178.78 327. D(H 57,C 52,C 51,H 56) 0.32 -0.000000 -0.02 0.30 328. D(H 57,C 52,C 51,C 50) 179.06 0.000090 -0.02 179.04 329. D(C 47,C 52,C 51,H 56) -178.74 -0.000021 -0.01 -178.75 330. D(C 47,C 52,C 51,C 50) 0.00 0.000069 -0.01 -0.01 331. D(H 57,C 52,C 47,H 53) 0.33 -0.000035 0.00 0.33 332. D(H 57,C 52,C 47,C 48) -178.66 -0.000021 -0.00 -178.66 333. D(C 51,C 52,C 47,H 53) 179.38 -0.000014 -0.01 179.37 334. D(C 51,C 52,C 47,C 48) 0.39 0.000001 -0.01 0.38 335. D(H 65,C 59,C 58,H 64) 0.01 0.000005 -0.02 -0.01 336. D(H 65,C 59,C 58,C 63) 179.54 0.000009 -0.02 179.52 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000001 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000004 -0.01 -0.31 339. D(H 66,C 60,C 59,H 65) -0.45 0.000003 0.00 -0.45 340. D(H 66,C 60,C 59,C 58) 179.39 0.000008 -0.01 179.38 341. D(C 61,C 60,C 59,H 65) -179.99 -0.000009 0.02 -179.97 342. D(C 61,C 60,C 59,C 58) -0.14 -0.000003 0.00 -0.14 343. D(C 62,C 61,C 60,H 66) -178.95 -0.000012 0.02 -178.93 344. D(C 62,C 61,C 60,C 59) 0.58 -0.000002 0.00 0.59 345. D(O 46,C 61,C 60,H 66) 0.01 -0.000003 -0.01 -0.00 346. D(O 46,C 61,C 60,C 59) 179.54 0.000008 -0.02 179.52 347. D(C 62,C 61,O 46,P 29) -82.84 0.000001 -0.11 -82.95 348. D(C 60,C 61,O 46,P 29) 98.17 -0.000008 -0.08 98.09 349. D(C 63,C 62,C 61,O 46) -179.51 -0.000005 0.02 -179.49 350. D(H 67,C 62,C 61,C 60) 178.61 0.000006 -0.01 178.60 351. D(H 67,C 62,C 61,O 46) -0.34 -0.000004 0.01 -0.32 352. D(C 63,C 62,C 61,C 60) -0.56 0.000005 -0.01 -0.57 353. D(H 68,C 63,C 62,H 67) 0.67 -0.000000 0.01 0.68 354. D(H 68,C 63,C 62,C 61) 179.83 0.000001 0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.06 -0.000005 0.01 -179.05 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000004 0.01 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000000 0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000005 0.01 -179.40 359. D(C 62,C 63,C 58,H 64) 179.86 0.000005 -0.00 179.85 360. D(C 62,C 63,C 58,C 59) 0.33 0.000000 0.00 0.33 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000001 0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.67 0.000003 0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000006 0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000002 0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.12 0.000003 -0.00 0.12 366. D(H 77,C 71,C 70,C 69) -179.87 0.000007 -0.00 -179.87 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000004 0.00 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 0.000000 0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.37 -0.000006 -0.00 179.36 370. D(C 73,C 72,C 71,C 70) -0.48 0.000001 -0.01 -0.49 371. D(O 44,C 72,C 71,H 77) 0.46 0.000010 0.01 0.47 372. D(O 44,C 72,C 71,C 70) -179.38 0.000017 0.00 -179.38 373. D(C 73,C 72,O 44,P 29) 38.24 -0.000004 0.31 38.55 374. D(C 71,C 72,O 44,P 29) -142.85 -0.000023 0.30 -142.56 375. D(H 78,C 73,C 72,C 71) -179.02 0.000004 0.01 -179.01 376. D(H 78,C 73,C 72,O 44) -0.19 -0.000016 -0.00 -0.19 377. D(C 74,C 73,C 72,C 71) 0.67 -0.000000 0.01 0.68 378. D(C 74,C 73,C 72,O 44) 179.50 -0.000019 -0.00 179.50 379. D(H 79,C 74,C 73,H 78) -0.40 -0.000001 0.01 -0.40 380. D(H 79,C 74,C 73,C 72) 179.91 0.000003 0.01 179.92 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000006 -0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000002 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 0.000002 -0.01 -0.14 384. D(H 79,C 74,C 69,C 70) 179.60 -0.000003 -0.01 179.59 385. D(C 73,C 74,C 69,H 75) -179.87 0.000007 -0.00 -179.87 386. D(C 73,C 74,C 69,C 70) -0.13 0.000003 -0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.068 %) Internal coordinates : 0.000 s ( 0.109 %) B/P matrices and projection : 0.042 s (47.104 %) Hessian update/contruction : 0.015 s (16.358 %) Making the step : 0.025 s (28.223 %) Converting the step to Cartesian: 0.004 s ( 3.991 %) Storing new data : 0.000 s ( 0.094 %) Checking convergence : 0.000 s ( 0.205 %) Final printing : 0.003 s ( 3.846 %) Total time : 0.089 s Time for energy+gradient : 1.914 s Time for complete geometry iter : 2.285 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.502257 -0.635692 -3.597796 C -0.340178 -0.647237 -2.236740 C 2.316626 -0.349012 -3.411529 C 1.780049 -1.993972 -1.000178 C -0.199060 -1.908860 -1.581713 C -0.617643 -2.116296 -0.150245 H -1.689506 -2.332771 -0.132069 H -0.462225 -1.209571 0.435925 H 2.406887 0.192983 -4.343972 C -0.720314 0.643415 -4.341838 H -1.728689 0.645866 -4.767487 H -0.033117 0.712475 -5.189378 H -0.608227 1.520793 -3.708250 C -0.625513 -1.853737 -4.472768 H -0.100523 -2.731701 -4.105206 H -0.266063 -1.635441 -5.478042 H -1.684632 -2.114451 -4.567063 C 1.678673 -2.886402 0.217873 C 0.197472 -3.257556 0.459496 H 2.279908 -3.785807 0.102876 H 2.054267 -2.333497 1.079959 H -0.299572 -2.809239 -2.182274 C 2.186388 -2.476488 -2.221235 C 2.428790 -1.689822 -3.387890 H 1.844390 -0.928887 -0.805678 H 2.186718 0.239557 -2.514226 H 2.619232 -2.225642 -4.310072 H 2.237130 -3.557048 -2.327246 Au -0.221920 1.058293 -1.054051 P 0.053983 2.834157 0.369566 C -0.070389 -3.399798 1.948956 C -0.151107 -4.563112 -0.251128 O -0.686710 -2.608978 2.617505 O 0.550363 -5.115972 -1.062677 O 0.521978 -4.493019 2.425654 O -1.363935 -4.979972 0.099590 C 0.372506 -4.726138 3.841138 H 0.915808 -5.642876 4.042406 H -0.680713 -4.837351 4.090064 H 0.793237 -3.894816 4.402880 C -1.825831 -6.192233 -0.532451 H -1.158820 -7.015971 -0.287454 H -1.861016 -6.060635 -1.611860 H -2.818323 -6.366215 -0.131595 O -0.436341 4.232527 -0.190788 O 1.574805 3.141302 0.788392 O -0.612953 2.665455 1.819558 C 4.267292 -0.013803 1.092610 C 4.276838 0.811183 -0.026554 C 3.372473 1.858956 -0.130755 C 2.465976 2.063500 0.896176 C 2.443223 1.260143 2.022613 C 3.355130 0.214534 2.114010 H 4.981168 -0.823289 1.174813 H 4.997403 0.645931 -0.817432 H 3.369404 2.525730 -0.983693 H 1.737583 1.466685 2.817070 H 3.357889 -0.411716 2.997496 C -4.242255 0.657688 2.122048 C -3.052071 -0.012601 2.374146 C -1.840039 0.654943 2.271332 C -1.846027 1.990848 1.912175 C -3.017555 2.681540 1.665170 C -4.223604 2.000777 1.772221 H -5.186025 0.134895 2.205728 H -3.055267 -1.057694 2.655192 H -0.906995 0.145031 2.475237 H -2.983449 3.732961 1.408277 H -5.150458 2.527198 1.584805 C -1.417371 7.758978 1.774069 C -2.144283 7.324503 0.673882 C -1.803798 6.142030 0.034554 C -0.731699 5.408967 0.511765 C 0.014628 5.825558 1.599377 C -0.342547 7.010208 2.230370 H -1.685355 8.681428 2.272044 H -2.980554 7.906764 0.309438 H -2.353101 5.782993 -0.825789 H 0.858493 5.246405 1.947096 H 0.231317 7.348113 3.083565 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.949128 -1.201284 -6.798850 1 C 6.0000 0 12.011 -0.642844 -1.223101 -4.226825 2 C 6.0000 0 12.011 4.377789 -0.659536 -6.446856 3 C 6.0000 0 12.011 3.363804 -3.768062 -1.890062 4 C 6.0000 0 12.011 -0.376169 -3.607222 -2.989004 5 C 6.0000 0 12.011 -1.167176 -3.999220 -0.283923 6 H 1.0000 0 1.008 -3.192705 -4.408298 -0.249574 7 H 1.0000 0 1.008 -0.873479 -2.285759 0.823779 8 H 1.0000 0 1.008 4.548357 0.364686 -8.208918 9 C 6.0000 0 12.011 -1.361196 1.215878 -8.204885 10 H 1.0000 0 1.008 -3.266749 1.220511 -9.009245 11 H 1.0000 0 1.008 -0.062582 1.346383 -9.806504 12 H 1.0000 0 1.008 -1.149382 2.873882 -7.007576 13 C 6.0000 0 12.011 -1.182048 -3.503056 -8.452307 14 H 1.0000 0 1.008 -0.189960 -5.162166 -7.757716 15 H 1.0000 0 1.008 -0.502787 -3.090537 -10.351998 16 H 1.0000 0 1.008 -3.183493 -3.995733 -8.630497 17 C 6.0000 0 12.011 3.172233 -5.454509 0.411720 18 C 6.0000 0 12.011 0.373169 -6.155888 0.868322 19 H 1.0000 0 1.008 4.308402 -7.154138 0.194408 20 H 1.0000 0 1.008 3.882003 -4.409671 2.040827 21 H 1.0000 0 1.008 -0.566109 -5.308693 -4.123900 22 C 6.0000 0 12.011 4.131675 -4.679884 -4.197526 23 C 6.0000 0 12.011 4.589749 -3.193301 -6.402185 24 H 1.0000 0 1.008 3.485392 -1.755342 -1.522510 25 H 1.0000 0 1.008 4.132298 0.452698 -4.751198 26 H 1.0000 0 1.008 4.949632 -4.205854 -8.144855 27 H 1.0000 0 1.008 4.227563 -6.721847 -4.397858 28 Au 79.0000 0 196.966 -0.419367 1.999884 -1.991867 29 P 15.0000 0 30.974 0.102013 5.355781 0.698378 30 C 6.0000 0 12.011 -0.133016 -6.424687 3.682993 31 C 6.0000 0 12.011 -0.285552 -8.623032 -0.474563 32 O 8.0000 0 15.999 -1.297694 -4.930255 4.946368 33 O 8.0000 0 15.999 1.040036 -9.667787 -2.008168 34 O 8.0000 0 15.999 0.986395 -8.490575 4.583822 35 O 8.0000 0 15.999 -2.577463 -9.410783 0.188197 36 C 6.0000 0 12.011 0.703934 -8.931106 7.258699 37 H 1.0000 0 1.008 1.730627 -10.663490 7.639041 38 H 1.0000 0 1.008 -1.286361 -9.141269 7.729100 39 H 1.0000 0 1.008 1.499001 -7.360135 8.320237 40 C 6.0000 0 12.011 -3.450320 -11.701624 -1.006186 41 H 1.0000 0 1.008 -2.189853 -13.258263 -0.543210 42 H 1.0000 0 1.008 -3.516810 -11.452940 -3.045974 43 H 1.0000 0 1.008 -5.325859 -12.030404 -0.248678 44 O 8.0000 0 15.999 -0.824565 7.998317 -0.360538 45 O 8.0000 0 15.999 2.975951 5.936201 1.489845 46 O 8.0000 0 15.999 -1.158314 5.036981 3.438466 47 C 6.0000 0 12.011 8.064014 -0.026083 2.064734 48 C 6.0000 0 12.011 8.082052 1.532913 -0.050180 49 C 6.0000 0 12.011 6.373050 3.512918 -0.247091 50 C 6.0000 0 12.011 4.660019 3.899450 1.693527 51 C 6.0000 0 12.011 4.617022 2.381326 3.822184 52 C 6.0000 0 12.011 6.340277 0.405411 3.994900 53 H 1.0000 0 1.008 9.413043 -1.555791 2.220074 54 H 1.0000 0 1.008 9.443723 1.220634 -1.544722 55 H 1.0000 0 1.008 6.367251 4.772938 -1.858910 56 H 1.0000 0 1.008 3.283557 2.771632 5.323491 57 H 1.0000 0 1.008 6.345491 -0.778030 5.664446 58 C 6.0000 0 12.011 -8.016700 1.242850 4.010090 59 C 6.0000 0 12.011 -5.767579 -0.023813 4.486486 60 C 6.0000 0 12.011 -3.477170 1.237663 4.292195 61 C 6.0000 0 12.011 -3.488486 3.762157 3.613488 62 C 6.0000 0 12.011 -5.702352 5.067377 3.146716 63 C 6.0000 0 12.011 -7.981455 3.780921 3.349012 64 H 1.0000 0 1.008 -9.800167 0.254914 4.168222 65 H 1.0000 0 1.008 -5.773617 -1.998751 5.017586 66 H 1.0000 0 1.008 -1.713971 0.274070 4.677520 67 H 1.0000 0 1.008 -5.637901 7.054273 2.661258 68 H 1.0000 0 1.008 -9.732955 4.775713 2.994848 69 C 6.0000 0 12.011 -2.678442 14.662343 3.352505 70 C 6.0000 0 12.011 -4.052109 13.841306 1.273453 71 C 6.0000 0 12.011 -3.408684 11.606755 0.065298 72 C 6.0000 0 12.011 -1.382711 10.221467 0.967095 73 C 6.0000 0 12.011 0.027644 11.008708 3.022385 74 C 6.0000 0 12.011 -0.647319 13.247373 4.214789 75 H 1.0000 0 1.008 -3.184859 16.405521 4.293541 76 H 1.0000 0 1.008 -5.632431 14.941619 0.584752 77 H 1.0000 0 1.008 -4.446716 10.928272 -1.560515 78 H 1.0000 0 1.008 1.622317 9.914268 3.679478 79 H 1.0000 0 1.008 0.437126 13.885922 5.827093 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370721729468 0.00000000 0.00000000 C 1 2 0 2.839539541261 79.53308119 0.00000000 C 2 1 3 2.799668499412 122.15191933 319.76112242 C 2 1 3 1.428518892220 118.32172552 266.87399866 C 5 2 1 1.505768857181 122.01319846 207.72267022 H 6 5 2 1.093655708175 108.39187854 84.17614705 H 6 5 2 1.090825622340 110.89952686 326.78853739 H 3 1 2 1.082291455645 94.40667437 208.23601340 C 1 2 3 1.495748214375 121.22305850 270.21490063 H 10 1 2 1.094533591709 109.24879433 246.32368662 H 10 1 2 1.093312864508 110.36508623 130.02142642 H 10 1 2 1.088021273437 112.63805805 7.14550255 C 1 2 3 1.504792902227 125.46632742 96.86763149 H 14 1 2 1.086984846979 114.68398026 330.17003187 H 14 1 2 1.089693436966 110.31844628 207.54041097 H 14 1 2 1.094803777306 108.78863035 90.81946815 C 4 2 1 1.513391576982 126.04479239 225.11487580 C 6 5 2 1.529271279761 109.49218022 206.12292028 H 18 4 2 1.087950814066 111.43236900 137.45273575 H 18 4 2 1.090856114314 108.30703536 256.34918426 H 5 2 1 1.086949905405 117.97530756 355.58578716 C 4 2 1 1.374378023205 90.02143867 355.88976036 C 3 1 2 1.345701400050 89.04325891 87.74286560 H 4 2 1 1.084609226371 69.62006339 117.14781653 H 3 1 2 1.080945739912 89.43387496 325.18054001 H 24 3 1 1.083415835160 119.50284224 95.07354652 H 23 4 2 1.086933118223 116.70999538 238.23053361 Au 2 1 3 2.078839316405 124.38305256 84.76607797 P 29 2 1 2.292705515389 174.61274513 216.81403384 C 19 6 5 1.520024239270 111.50636446 173.31466695 C 19 6 5 1.526751998653 109.32229637 294.69212301 O 31 19 6 1.205074811025 124.91348057 349.84051064 O 32 19 6 1.206783746651 124.89326657 104.53849460 O 31 19 6 1.331642215176 110.43921871 172.56402208 O 32 19 6 1.329558486062 110.70762394 287.40608344 C 35 31 19 1.442317809163 115.97041933 178.48396997 H 37 35 31 1.084479449043 105.47672665 180.22348901 H 37 35 31 1.087934627301 109.96201583 60.63900954 H 37 35 31 1.087963459412 110.06831887 299.88156016 C 36 32 19 1.443052048952 116.09330233 178.50373138 H 41 36 32 1.087873893093 109.95048161 60.74401335 H 41 36 32 1.087970618153 110.07688898 299.95034723 H 41 36 32 1.084433771422 105.41579456 180.30953579 O 30 29 2 1.584251223804 115.26589131 161.24004067 O 30 29 2 1.607063866763 115.07118070 42.23107051 O 30 29 2 1.604911481143 115.44010595 286.12585412 C 21 18 4 3.206029315343 127.41010414 331.15664688 C 48 21 18 1.390403008302 115.52280791 33.92474628 C 49 48 21 1.388006823542 120.25534839 81.07309524 C 50 49 48 1.384977327329 118.83433619 359.96088534 C 51 50 49 1.383748661621 121.91217534 0.42233293 C 48 21 18 1.388321062824 70.63281889 148.65991088 H 48 21 18 1.082424926260 85.09210355 272.89555741 H 49 48 21 1.082594181712 120.13412149 260.42627442 H 50 49 48 1.082635490978 121.72921030 178.98115045 H 52 51 50 1.082473504899 119.82789192 178.36457835 H 53 48 21 1.082932860908 120.22688268 72.39869155 C 47 30 29 4.158660662625 118.62846902 323.80073763 C 59 47 30 1.389020316688 59.89389677 97.48823361 C 60 59 47 1.387518867404 120.18991155 359.88110466 C 61 60 59 1.383354662843 118.68941883 359.86169074 C 62 61 60 1.382224558738 122.18271108 0.58555636 C 59 47 30 1.388025755606 60.18374082 277.30017833 H 59 47 30 1.082135352147 179.73429418 165.94805469 H 60 59 47 1.082226713138 120.70427726 179.70665553 H 61 60 59 1.082663324309 120.81457388 179.38081627 H 63 62 61 1.082885717295 120.05794852 178.59990958 H 64 59 47 1.082266828174 120.18516142 180.40721907 C 45 30 29 4.154388101930 130.92360773 160.26411893 C 70 45 30 1.388373762602 58.88310140 218.72884492 C 71 70 45 1.386691692099 120.24110639 0.22723124 C 72 71 70 1.383656816067 118.88265071 359.97520402 C 73 72 71 1.383276221621 121.98288298 359.51107267 C 70 45 30 1.387123973409 60.94793550 38.83127996 H 70 45 30 1.081992779293 178.99360687 210.50721703 H 71 70 45 1.082218285121 120.20338172 180.23596306 H 72 71 70 1.082050065608 121.66004768 180.12724686 H 74 73 72 1.080941368810 120.84846773 180.98828129 H 75 70 45 1.082330999868 120.10752808 179.69112706 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.590288674509 0.00000000 0.00000000 C 1 2 0 5.365952079424 79.53308119 0.00000000 C 2 1 3 5.290606729656 122.15191933 319.76112242 C 2 1 3 2.699509483428 118.32172552 266.87399866 C 5 2 1 2.845490761061 122.01319846 207.72267022 H 6 5 2 2.066709773251 108.39187854 84.17614705 H 6 5 2 2.061361686086 110.89952686 326.78853739 H 3 1 2 2.045234448252 94.40667437 208.23601340 C 1 2 3 2.826554490471 121.22305850 270.21490063 H 10 1 2 2.068368732707 109.24879433 246.32368662 H 10 1 2 2.066061892613 110.36508623 130.02142642 H 10 1 2 2.056062234677 112.63805805 7.14550255 C 1 2 3 2.843646473477 125.46632742 96.86763149 H 14 1 2 2.054103672512 114.68398026 330.17003187 H 14 1 2 2.059222165798 110.31844628 207.54041097 H 14 1 2 2.068879309492 108.78863035 90.81946815 C 4 2 1 2.859895613880 126.04479239 225.11487580 C 6 5 2 2.889903903220 109.49218022 206.12292028 H 18 4 2 2.055929085761 111.43236900 137.45273575 H 18 4 2 2.061419307566 108.30703536 256.34918426 H 5 2 1 2.054037642508 117.97530756 355.58578716 C 4 2 1 2.597198068337 90.02143867 355.88976036 C 3 1 2 2.543007104128 89.04325891 87.74286560 H 4 2 1 2.049614400166 69.62006339 117.14781653 H 3 1 2 2.042691414063 89.43387496 325.18054001 H 24 3 1 2.047359217605 119.50284224 95.07354652 H 23 4 2 2.054005919331 116.70999538 238.23053361 Au 2 1 3 3.928436984434 124.38305256 84.76607797 P 29 2 1 4.332585529817 174.61274513 216.81403384 C 19 6 5 2.872429529143 111.50636446 173.31466695 C 19 6 5 2.885143151871 109.32229637 294.69212301 O 31 19 6 2.277261363724 124.91348057 349.84051064 O 32 19 6 2.280490784039 124.89326657 104.53849460 O 31 19 6 2.516439095051 110.43921871 172.56402208 O 32 19 6 2.512501417689 110.70762394 287.40608344 C 35 31 19 2.725585657396 115.97041933 178.48396997 H 37 35 31 2.049369156558 105.47672665 180.22348901 H 37 35 31 2.055898497209 109.96201583 60.63900954 H 37 35 31 2.055952982003 110.06831887 299.88156016 C 36 32 19 2.726973169512 116.09330233 178.50373138 H 41 36 32 2.055783726189 109.95048161 60.74401335 H 41 36 32 2.055966510063 110.07688898 299.95034723 H 41 36 32 2.049282838363 105.41579456 180.30953579 O 30 29 2 2.993800940320 115.26589131 161.24004067 O 30 29 2 3.036910587902 115.07118070 42.23107051 O 30 29 2 3.032843168546 115.44010595 286.12585412 C 21 18 4 6.058517383322 127.41010414 331.15664688 C 48 21 18 2.627480901471 115.52280791 33.92474628 C 49 48 21 2.622952768509 120.25534839 81.07309524 C 50 49 48 2.617227850343 118.83433619 359.96088534 C 51 50 49 2.614906008643 121.91217534 0.42233293 C 48 21 18 2.623546594693 70.63281889 148.65991088 H 48 21 18 2.045486671161 85.09210355 272.89555741 H 49 48 21 2.045806517611 120.13412149 260.42627442 H 50 49 48 2.045884580813 121.72921030 178.98115045 H 52 51 50 2.045578471486 119.82789192 178.36457835 H 53 48 21 2.046446528541 120.22688268 72.39869155 C 47 30 29 7.858729736272 118.62846902 323.80073763 C 59 47 30 2.624867992992 59.89389677 97.48823361 C 60 59 47 2.622030665042 120.18991155 359.88110466 C 61 60 59 2.614161458856 118.68941883 359.86169074 C 62 61 60 2.612025871594 122.18271108 0.58555636 C 59 47 30 2.622988544924 60.18374082 277.30017833 H 59 47 30 2.044939455392 179.73429418 165.94805469 H 60 59 47 2.045112102644 120.70427726 179.70665553 H 61 60 59 2.045937178185 120.81457388 179.38081627 H 63 62 61 2.046357440023 120.05794852 178.59990958 H 64 59 47 2.045187909077 120.18516142 180.40721907 C 45 30 29 7.850655766669 130.92360773 160.26411893 C 70 45 30 2.623646182840 58.88310140 218.72884492 C 71 70 45 2.620467530250 120.24110639 0.22723124 C 72 71 70 2.614732445700 118.88265071 359.97520402 C 73 72 71 2.614013226430 121.98288298 359.51107267 C 70 45 30 2.621284423539 60.94793550 38.83127996 H 70 45 30 2.044670031744 178.99360687 210.50721703 H 71 70 45 2.045096176000 120.20338172 180.23596306 H 72 71 70 2.044778287191 121.66004768 180.12724686 H 74 73 72 2.042683153878 120.84846773 180.98828129 H 75 70 45 2.045309176003 120.10752808 179.69112706 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.870 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430239363 Eh Current gradient norm .... 0.008530928 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045116034 0.000151163 0.000435898 0.000953810 0.001181986 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04511603 and components: 1. 0.02426935 2. -0.14798968 3. -0.04710004 4. 0.00827020 5. 0.00213557 6. 0.00754046 7. -0.03722690 8. 0.00210243 9. 0.08293386 10. -0.00070221 11. -0.00332412 12. -0.02725819 13. 0.00273200 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382. 0.00013696 383. -0.00102804 384. 0.00012793 385. -0.00262803 386. -0.00147206 Lambda that maximizes along the TS mode: 0.00000825 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00044161 step = 0.00044161 In cycle 2: lambdaN = -0.00049198 step = 0.00005037 In cycle 3: lambdaN = -0.00049215 step = 0.00000017 In cycle 4: lambdaN = -0.00049215 step = 0.00000000 Lambda that minimizes along all other modes: -0.00049215 Calculated stepsize too large ( 0.1829 > 0.1000). Scaled with 0.5468. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0137503504 RMS(Int)= 0.0050783296 done Storing new coordinates .... done The predicted energy change is .... 0.018684303 Previously predicted energy change .... 0.014282776 Actually observed energy change .... -0.000109287 Ratio of predicted to observed change .... 0.007651633 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001092866 0.0000050000 NO RMS gradient 0.0004883745 0.0001000000 NO MAX gradient 0.0029798944 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0546783073 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0289 Max(Angles) 0.16 Max(Dihed) 1.10 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3707 -0.000353 -0.0003 1.3704 2. B(C 4,C 1) 1.4285 -0.000636 0.0006 1.4291 3. B(C 5,C 4) 1.5058 0.000601 0.0000 1.5058 4. B(H 6,C 5) 1.0937 0.000109 0.0000 1.0937 5. B(H 7,C 5) 1.0908 -0.000081 0.0000 1.0908 6. B(H 8,C 2) 1.0823 -0.000514 -0.0001 1.0822 7. B(C 9,C 0) 1.4957 0.000062 0.0002 1.4960 8. B(H 10,C 9) 1.0945 0.000040 -0.0001 1.0944 9. B(H 11,H 8) 2.6340 -0.002184 0.0289 2.6630 10. B(H 11,C 9) 1.0933 -0.000083 -0.0000 1.0933 11. B(H 12,C 9) 1.0880 -0.000028 -0.0000 1.0880 12. B(C 13,C 0) 1.5048 -0.000431 -0.0001 1.5047 13. B(H 14,C 13) 1.0870 0.000147 -0.0001 1.0869 14. B(H 15,C 13) 1.0897 -0.000002 0.0001 1.0898 15. B(H 16,C 13) 1.0948 -0.000008 -0.0000 1.0948 16. B(C 17,C 3) 1.5134 -0.001003 -0.0000 1.5134 17. B(C 18,C 17) 1.5460 -0.001803 0.0001 1.5461 18. B(C 18,C 5) 1.5293 -0.000566 0.0002 1.5294 19. B(H 19,C 17) 1.0880 0.000008 -0.0000 1.0879 20. B(H 20,C 17) 1.0909 0.000127 0.0000 1.0909 21. B(H 21,C 4) 1.0869 0.000107 -0.0000 1.0869 22. B(C 22,C 3) 1.3744 -0.002980 -0.0000 1.3743 23. B(C 23,C 22) 1.4278 0.002618 0.0001 1.4280 24. B(C 23,C 2) 1.3457 -0.002413 -0.0003 1.3454 25. B(H 24,C 3) 1.0846 0.000044 0.0001 1.0847 26. B(H 25,C 2) 1.0809 0.000071 0.0001 1.0811 27. B(H 26,C 23) 1.0834 0.000080 -0.0000 1.0834 28. B(H 27,C 22) 1.0869 0.000036 0.0000 1.0869 29. B(Au 28,C 1) 2.0788 0.000053 -0.0002 2.0787 30. B(P 29,Au 28) 2.2927 0.000126 0.0001 2.2928 31. B(C 30,C 18) 1.5200 -0.000053 -0.0000 1.5200 32. B(C 31,C 18) 1.5268 0.000020 0.0000 1.5268 33. B(O 32,C 30) 1.2051 0.000155 -0.0001 1.2050 34. B(O 33,C 31) 1.2068 -0.000025 0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000023 -0.0000 1.3316 36. B(O 35,C 31) 1.3296 0.000056 -0.0000 1.3295 37. B(C 36,O 34) 1.4423 -0.000012 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000000 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000001 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000000 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000001 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000003 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000228 -0.0000 1.5842 46. B(O 45,P 29) 1.6071 0.000179 0.0001 1.6071 47. B(O 46,P 29) 1.6049 0.000089 -0.0001 1.6048 48. B(C 48,C 47) 1.3904 0.000004 0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000007 -0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000064 0.0001 1.3850 51. B(C 50,O 45) 1.4027 -0.000053 0.0000 1.4027 52. B(C 51,C 50) 1.3837 -0.000001 -0.0000 1.3837 53. B(C 52,C 51) 1.3904 0.000026 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000011 0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000001 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000015 0.0000 1.0826 57. B(H 55,C 49) 1.0826 -0.000000 0.0000 1.0827 58. B(H 55,H 25) 2.9946 -0.000135 -0.0289 2.9657 59. B(H 56,C 51) 1.0825 -0.000001 -0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000016 -0.0000 1.0829 61. B(H 57,H 20) 3.0116 0.000070 0.0197 3.0312 62. B(C 59,C 58) 1.3890 -0.000012 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000025 -0.0000 1.3875 64. B(C 61,C 60) 1.3834 0.000168 -0.0001 1.3832 65. B(C 61,O 46) 1.4086 0.000046 -0.0000 1.4085 66. B(C 62,C 61) 1.3822 0.000017 -0.0000 1.3822 67. B(C 63,C 62) 1.3890 -0.000016 0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000012 0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000000 0.0000 1.0821 70. B(H 65,C 59) 1.0822 -0.000015 -0.0000 1.0822 71. B(H 66,O 32) 2.7665 0.000002 -0.0028 2.7637 72. B(H 66,C 60) 1.0827 0.000062 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000002 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000003 0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000016 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000057 -0.0000 1.3867 77. B(C 72,C 71) 1.3837 0.000045 -0.0000 1.3836 78. B(C 72,O 44) 1.4017 0.000098 -0.0000 1.4017 79. B(C 73,C 72) 1.3833 0.000050 -0.0000 1.3832 80. B(C 74,C 73) 1.3889 0.000076 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000041 0.0000 1.3871 82. B(H 75,H 7) 10.1341 -0.000056 -0.0025 10.1316 83. B(H 75,C 69) 1.0820 0.000097 -0.0001 1.0819 84. B(H 76,C 70) 1.0822 0.000000 -0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000001 -0.0000 1.0820 86. B(H 78,C 73) 1.0809 -0.000006 0.0000 1.0809 87. B(H 79,C 74) 1.0823 -0.000001 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.22 -0.000061 -0.01 121.22 89. A(C 9,C 0,C 13) 113.02 0.000221 -0.04 112.97 90. A(C 1,C 0,C 13) 125.47 -0.000217 0.07 125.54 91. A(C 4,C 1,Au 28) 117.26 0.000081 0.06 117.32 92. A(C 0,C 1,Au 28) 124.38 0.000544 -0.06 124.33 93. A(C 0,C 1,C 4) 118.32 -0.000580 0.01 118.33 94. A(H 8,C 2,H 25) 116.91 0.000370 0.04 116.94 95. A(C 23,C 2,H 25) 122.54 0.000233 -0.03 122.51 96. A(H 8,C 2,C 23) 120.47 -0.000624 0.02 120.49 97. A(C 17,C 3,C 22) 121.86 0.000700 -0.04 121.82 98. A(C 22,C 3,H 24) 119.11 -0.000206 0.01 119.12 99. A(C 17,C 3,H 24) 116.02 -0.000416 0.00 116.03 100. A(C 1,C 4,C 5) 122.01 -0.000254 -0.06 121.96 101. A(C 5,C 4,H 21) 112.67 0.000030 -0.03 112.64 102. A(C 1,C 4,H 21) 117.98 0.000064 -0.00 117.97 103. A(C 4,C 5,H 6) 108.39 -0.000534 -0.10 108.29 104. A(H 6,C 5,C 18) 111.60 -0.000470 -0.05 111.55 105. A(H 6,C 5,H 7) 107.17 0.000012 0.01 107.19 106. A(C 4,C 5,C 18) 109.49 0.000369 0.09 109.59 107. A(H 7,C 5,C 18) 109.28 0.000368 0.02 109.30 108. A(C 4,C 5,H 7) 110.90 0.000240 0.01 110.91 109. A(H 10,C 9,H 11) 106.11 -0.000928 -0.05 106.06 110. A(H 11,C 9,H 12) 109.62 0.000080 -0.03 109.59 111. A(C 0,C 9,H 10) 109.25 -0.000730 0.05 109.30 112. A(C 0,C 9,H 12) 112.64 -0.000006 -0.00 112.63 113. A(H 10,C 9,H 12) 108.64 -0.000046 0.03 108.67 114. A(C 0,C 9,H 11) 110.37 0.001545 -0.01 110.36 115. A(C 0,C 13,H 14) 114.68 -0.000011 0.05 114.74 116. A(H 15,C 13,H 16) 106.70 -0.000061 -0.04 106.66 117. A(H 14,C 13,H 16) 107.70 0.000111 0.04 107.74 118. A(H 14,C 13,H 15) 108.33 0.000032 -0.00 108.32 119. A(C 0,C 13,H 15) 110.32 -0.000012 -0.05 110.27 120. A(C 0,C 13,H 16) 108.79 -0.000060 -0.00 108.79 121. A(H 19,C 17,H 20) 108.20 -0.000297 0.01 108.21 122. A(C 3,C 17,H 20) 108.31 0.000238 -0.05 108.26 123. A(C 18,C 17,H 20) 109.15 0.000851 -0.04 109.11 124. A(C 3,C 17,H 19) 111.43 0.001485 -0.05 111.38 125. A(C 3,C 17,C 18) 109.36 -0.002723 0.16 109.53 126. A(C 18,C 17,H 19) 110.34 0.000481 -0.04 110.29 127. A(C 30,C 18,C 31) 109.62 -0.000443 0.04 109.66 128. A(C 5,C 18,C 31) 109.32 0.000131 -0.02 109.30 129. A(C 5,C 18,C 17) 105.62 -0.000803 0.05 105.67 130. A(C 17,C 18,C 30) 110.15 0.000064 -0.05 110.10 131. A(C 5,C 18,C 30) 111.51 0.000711 0.00 111.51 132. A(C 17,C 18,C 31) 110.57 0.000348 -0.02 110.55 133. A(C 23,C 22,H 27) 117.39 0.000175 0.01 117.41 134. A(C 3,C 22,H 27) 116.71 -0.000102 -0.02 116.69 135. A(C 3,C 22,C 23) 125.64 0.000009 0.01 125.65 136. A(C 22,C 23,H 26) 116.93 -0.000069 0.02 116.94 137. A(C 2,C 23,H 26) 119.50 -0.000376 0.02 119.52 138. A(C 2,C 23,C 22) 123.31 0.000558 -0.02 123.29 139. A(C 1,Au 28,P 29) 174.61 -0.000128 0.00 174.61 140. A(O 45,P 29,O 46) 100.25 -0.000182 0.00 100.25 141. A(O 44,P 29,O 46) 106.48 0.000079 -0.02 106.46 142. A(Au 28,P 29,O 46) 115.44 -0.000223 0.03 115.47 143. A(O 44,P 29,O 45) 102.50 -0.000112 -0.00 102.49 144. A(Au 28,P 29,O 45) 115.07 0.000317 -0.04 115.03 145. A(Au 28,P 29,O 44) 115.27 0.000094 0.03 115.29 146. A(O 32,C 30,O 34) 124.59 0.000035 -0.00 124.58 147. A(C 18,C 30,O 32) 124.91 -0.000015 0.00 124.92 148. A(C 18,C 30,O 34) 110.44 -0.000020 -0.00 110.44 149. A(O 33,C 31,O 35) 124.33 -0.000056 0.00 124.33 150. A(C 18,C 31,O 35) 110.71 0.000020 0.00 110.71 151. A(C 18,C 31,O 33) 124.89 0.000032 -0.00 124.89 152. A(C 30,O 34,C 36) 115.97 -0.000004 0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000010 -0.00 116.09 154. A(H 37,C 36,H 38) 110.86 0.000000 0.00 110.86 155. A(O 34,C 36,H 38) 109.96 -0.000003 0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000002 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000000 0.00 109.54 158. A(H 37,C 36,H 39) 110.88 0.000001 -0.00 110.88 159. A(O 34,C 36,H 39) 110.07 0.000004 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 -0.000000 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000000 -0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000006 0.00 105.42 163. A(H 41,C 40,H 42) 109.56 -0.000003 -0.00 109.56 164. A(O 35,C 40,H 42) 110.08 0.000002 0.00 110.08 165. A(O 35,C 40,H 41) 109.95 -0.000005 -0.00 109.95 166. A(P 29,O 44,C 72) 128.96 0.000238 -0.06 128.90 167. A(P 29,O 45,C 50) 118.32 0.000147 -0.04 118.28 168. A(P 29,O 46,C 61) 118.26 -0.000034 0.03 118.30 169. A(C 52,C 47,H 53) 120.03 0.000005 -0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000005 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000011 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000009 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000002 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000007 -0.00 120.25 175. A(C 50,C 49,H 55) 119.43 -0.000070 -0.01 119.42 176. A(C 48,C 49,H 55) 121.73 0.000047 0.00 121.73 177. A(C 48,C 49,C 50) 118.83 0.000022 0.00 118.84 178. A(C 49,C 50,C 51) 121.91 0.000004 -0.00 121.91 179. A(O 45,C 50,C 51) 119.88 0.000135 -0.01 119.87 180. A(O 45,C 50,C 49) 118.19 -0.000139 0.01 118.20 181. A(C 52,C 51,H 56) 121.52 0.000013 0.00 121.52 182. A(C 50,C 51,H 56) 119.83 0.000002 -0.00 119.82 183. A(C 50,C 51,C 52) 118.64 -0.000014 0.00 118.64 184. A(C 51,C 52,H 57) 119.35 0.000023 -0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000028 0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000005 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000009 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000007 0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000015 0.00 120.08 190. A(C 60,C 59,H 65) 119.11 -0.000007 -0.02 119.09 191. A(C 58,C 59,H 65) 120.70 -0.000004 0.02 120.73 192. A(C 58,C 59,C 60) 120.19 0.000011 -0.01 120.18 193. A(C 61,C 60,H 66) 120.49 0.000052 -0.01 120.49 194. A(C 59,C 60,H 66) 120.81 -0.000029 0.00 120.81 195. A(C 59,C 60,C 61) 118.69 -0.000023 0.01 118.70 196. A(C 60,C 61,C 62) 122.18 -0.000043 0.00 122.19 197. A(O 46,C 61,C 62) 119.40 -0.000112 0.00 119.40 198. A(O 46,C 61,C 60) 118.41 0.000155 -0.01 118.40 199. A(C 63,C 62,H 67) 121.43 -0.000014 0.00 121.44 200. A(C 61,C 62,H 67) 120.06 -0.000011 -0.00 120.06 201. A(C 61,C 62,C 63) 118.50 0.000025 -0.00 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000009 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000006 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000014 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000026 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000012 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000038 0.00 119.84 208. A(C 69,C 70,C 71) 120.24 0.000020 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000005 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000014 -0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000037 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000024 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000013 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000060 0.01 121.99 215. A(O 44,C 72,C 73) 122.22 0.000076 -0.02 122.20 216. A(O 44,C 72,C 71) 115.79 -0.000016 0.02 115.80 217. A(C 72,C 73,C 74) 118.38 0.000022 -0.00 118.38 218. A(C 74,C 73,H 78) 120.77 -0.000010 0.01 120.78 219. A(C 72,C 73,H 78) 120.85 -0.000012 -0.01 120.84 220. A(C 69,C 74,C 73) 120.68 0.000020 -0.00 120.67 221. A(C 73,C 74,H 79) 119.21 -0.000007 0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000014 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -5.02 -0.000731 -0.19 -5.21 224. D(Au 28,C 1,C 0,C 13) -178.37 -0.000101 -0.42 -178.78 225. D(C 4,C 1,C 0,C 13) 3.74 -0.001611 -0.44 3.30 226. D(C 4,C 1,C 0,C 9) 177.09 -0.002241 -0.21 176.88 227. D(C 5,C 4,C 1,Au 28) 29.68 0.000310 0.35 30.03 0.28 228. D(H 21,C 4,C 1,Au 28) 177.54 0.000004 0.07 177.61 229. D(C 5,C 4,C 1,C 0) -152.28 0.001723 0.37 -151.91 0.33 230. D(H 21,C 4,C 1,C 0) -4.41 0.001417 0.08 -4.33 231. D(H 6,C 5,C 4,C 1) 84.18 -0.000403 -0.19 83.99 232. D(H 7,C 5,C 4,H 21) 177.39 0.000042 0.11 177.50 233. D(H 7,C 5,C 4,C 1) -33.21 -0.000233 -0.15 -33.36 234. D(H 6,C 5,C 4,H 21) -65.22 -0.000127 0.07 -65.14 235. D(C 18,C 5,C 4,C 1) -153.88 -0.001087 -0.25 -154.12 236. D(H 10,C 9,C 0,C 13) 60.44 0.000094 -0.33 60.11 237. D(H 10,C 9,C 0,C 1) -113.68 0.000677 -0.54 -114.22 238. D(H 11,C 9,C 0,C 13) -55.86 0.000762 -0.30 -56.16 239. D(H 11,C 9,C 0,C 1) 130.02 0.001344 -0.51 129.51 240. D(H 12,C 9,C 0,C 1) 7.15 0.000107 -0.46 6.68 241. D(H 16,C 13,C 0,C 1) 90.82 -0.000196 1.10 91.92 242. D(H 14,C 13,C 0,C 9) 156.35 0.000311 0.81 157.16 243. D(H 15,C 13,C 0,C 9) 33.72 0.000287 0.82 34.54 244. D(H 14,C 13,C 0,C 1) -29.83 -0.000288 1.02 -28.81 245. D(H 15,C 13,C 0,C 1) -152.46 -0.000312 1.02 -151.44 246. D(H 20,C 17,C 3,C 22) 139.43 0.000808 -0.05 139.38 247. D(C 18,C 17,C 3,C 22) -101.72 0.000416 -0.02 -101.75 248. D(C 18,C 17,C 3,H 24) 98.08 0.000224 0.05 98.13 249. D(H 19,C 17,C 3,H 24) -139.67 -0.000052 0.07 -139.60 250. D(H 19,C 17,C 3,C 22) 20.53 0.000140 -0.00 20.53 251. D(C 17,C 18,C 5,H 6) 173.68 0.000065 -0.04 173.64 252. D(C 17,C 18,C 5,H 7) -67.97 0.000027 -0.04 -68.01 253. D(C 17,C 18,C 5,C 4) 53.67 0.000788 0.05 53.72 254. D(C 30,C 18,C 5,H 7) 51.67 0.000001 -0.07 51.60 255. D(C 30,C 18,C 17,H 20) -28.51 -0.000105 0.05 -28.46 256. D(C 30,C 18,C 5,C 4) 173.31 0.000762 0.02 173.34 257. D(C 30,C 18,C 17,C 3) -146.84 0.000698 0.03 -146.80 258. D(C 30,C 18,C 17,H 19) 90.25 0.000342 0.02 90.27 259. D(C 5,C 18,C 17,H 20) 92.02 0.000306 0.06 92.08 260. D(C 5,C 18,C 17,H 19) -149.21 0.000752 0.02 -149.19 261. D(C 5,C 18,C 17,C 3) -26.31 0.001109 0.04 -26.27 262. D(C 30,C 18,C 5,H 6) -66.68 0.000038 -0.07 -66.75 263. D(H 27,C 22,C 3,H 24) 171.71 0.000573 0.04 171.75 264. D(H 27,C 22,C 3,C 17) 12.10 0.000407 0.12 12.22 265. D(C 23,C 22,C 3,H 24) -14.27 0.001525 0.19 -14.09 266. D(C 23,C 22,C 3,C 17) -173.88 0.001360 0.27 -173.61 267. D(H 26,C 23,C 22,H 27) 1.74 -0.000104 0.17 1.91 268. D(H 26,C 23,C 22,C 3) -172.24 -0.001047 0.03 -172.21 269. D(C 2,C 23,C 22,H 27) 175.82 0.001137 0.40 176.22 270. D(C 2,C 23,C 22,C 3) 1.84 0.000193 0.26 2.10 271. D(H 26,C 23,C 2,H 25) -176.21 -0.000287 -0.02 -176.23 272. D(H 26,C 23,C 2,H 8) 0.52 -0.000726 -0.02 0.50 273. D(C 22,C 23,C 2,H 25) 9.85 -0.001577 -0.25 9.60 274. D(C 22,C 23,C 2,H 8) -173.41 -0.002016 -0.26 -173.67 275. D(P 29,Au 28,C 1,C 4) 34.73 0.000540 -0.27 34.45 276. D(P 29,Au 28,C 1,C 0) -143.19 -0.000942 -0.29 -143.48 277. D(O 46,P 29,Au 28,C 1) -73.87 -0.000061 0.35 -73.52 278. D(O 45,P 29,Au 28,C 1) 42.23 -0.000232 0.34 42.58 279. D(O 44,P 29,Au 28,C 1) 161.24 -0.000057 0.33 161.57 280. D(O 34,C 30,C 18,C 17) -70.51 -0.000251 -0.12 -70.63 281. D(O 34,C 30,C 18,C 5) 172.56 0.000266 -0.15 172.41 282. D(O 32,C 30,C 18,C 31) -131.36 -0.000064 -0.17 -131.53 283. D(O 32,C 30,C 18,C 17) 106.76 -0.000250 -0.14 106.62 284. D(O 32,C 30,C 18,C 5) -10.16 0.000268 -0.17 -10.33 285. D(O 33,C 31,C 18,C 5) 104.54 -0.000441 0.06 104.60 286. D(O 35,C 31,C 18,C 17) 171.54 0.000333 0.03 171.57 287. D(O 35,C 31,C 18,C 5) -72.59 -0.000363 0.07 -72.53 288. D(O 33,C 31,C 18,C 30) -132.95 0.000242 0.07 -132.88 289. D(O 33,C 31,C 18,C 17) -11.33 0.000255 0.02 -11.31 290. D(C 36,O 34,C 30,C 18) 178.48 -0.000007 -0.03 178.45 291. D(C 36,O 34,C 30,O 32) 1.20 -0.000007 -0.01 1.19 292. D(C 40,O 35,C 31,O 33) 1.35 0.000044 0.02 1.37 293. D(C 40,O 35,C 31,C 18) 178.50 -0.000030 0.01 178.52 294. D(H 39,C 36,O 34,C 30) -60.12 0.000003 0.01 -60.11 295. D(H 38,C 36,O 34,C 30) 60.64 0.000003 0.01 60.65 296. D(H 37,C 36,O 34,C 30) -179.78 0.000000 0.01 -179.76 297. D(H 43,C 40,O 35,C 31) -179.69 -0.000004 0.03 -179.66 298. D(H 42,C 40,O 35,C 31) -60.05 0.000001 0.04 -60.01 299. D(H 41,C 40,O 35,C 31) 60.74 -0.000004 0.03 60.78 300. D(C 72,O 44,P 29,O 46) 32.26 0.000012 -0.16 32.10 301. D(C 72,O 44,P 29,O 45) -72.55 0.000226 -0.15 -72.70 302. D(C 72,O 44,P 29,Au 28) 161.68 -0.000149 -0.11 161.57 303. D(C 50,O 45,P 29,O 46) 91.95 0.000142 -0.15 91.80 304. D(C 50,O 45,P 29,O 44) -158.46 0.000141 -0.17 -158.63 305. D(C 50,O 45,P 29,Au 28) -32.56 0.000371 -0.16 -32.72 306. D(C 61,O 46,P 29,O 45) -160.81 -0.000162 0.11 -160.70 307. D(C 61,O 46,P 29,O 44) 92.76 0.000002 0.12 92.89 308. D(C 61,O 46,P 29,Au 28) -36.56 -0.000020 0.08 -36.48 309. D(H 54,C 48,C 47,H 53) 0.01 -0.000018 -0.00 0.00 310. D(H 54,C 48,C 47,C 52) 179.00 -0.000025 -0.01 178.99 311. D(C 49,C 48,C 47,H 53) -179.35 -0.000025 0.00 -179.34 312. D(C 49,C 48,C 47,C 52) -0.35 -0.000032 -0.00 -0.36 313. D(H 55,C 49,C 48,H 54) -0.38 -0.000055 -0.01 -0.39 314. D(H 55,C 49,C 48,C 47) 178.98 -0.000048 -0.02 178.96 315. D(C 50,C 49,C 48,H 54) -179.40 0.000013 0.01 -179.39 316. D(C 50,C 49,C 48,C 47) -0.04 0.000020 0.00 -0.04 317. D(C 51,C 50,C 49,H 55) -178.62 0.000095 0.02 -178.61 318. D(C 51,C 50,C 49,C 48) 0.42 0.000030 -0.00 0.42 319. D(O 45,C 50,C 49,H 55) -0.21 0.000097 0.01 -0.21 320. D(O 45,C 50,C 49,C 48) 178.83 0.000032 -0.01 178.82 321. D(C 51,C 50,O 45,P 29) -78.61 0.000462 -0.34 -78.95 322. D(C 49,C 50,O 45,P 29) 102.95 0.000462 -0.33 102.62 323. D(H 56,C 51,C 50,C 49) 178.36 -0.000004 0.02 178.38 324. D(H 56,C 51,C 50,O 45) -0.02 -0.000002 0.03 0.01 325. D(C 52,C 51,C 50,C 49) -0.40 -0.000065 0.01 -0.39 326. D(C 52,C 51,C 50,O 45) -178.78 -0.000063 0.02 -178.76 327. D(H 57,C 52,C 51,H 56) 0.30 0.000002 -0.03 0.27 328. D(H 57,C 52,C 51,C 50) 179.04 0.000064 -0.02 179.02 329. D(C 47,C 52,C 51,H 56) -178.75 -0.000011 -0.02 -178.77 330. D(C 47,C 52,C 51,C 50) -0.01 0.000051 -0.01 -0.02 331. D(H 57,C 52,C 47,H 53) 0.33 -0.000024 0.01 0.35 332. D(H 57,C 52,C 47,C 48) -178.66 -0.000017 0.02 -178.64 333. D(C 51,C 52,C 47,H 53) 179.37 -0.000011 0.00 179.37 334. D(C 51,C 52,C 47,C 48) 0.38 -0.000004 0.01 0.38 335. D(H 65,C 59,C 58,H 64) -0.01 0.000004 0.01 -0.00 336. D(H 65,C 59,C 58,C 63) 179.52 0.000007 0.01 179.53 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000002 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.31 0.000001 0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.45 0.000001 -0.02 -0.46 340. D(H 66,C 60,C 59,C 58) 179.38 0.000007 -0.01 179.37 341. D(C 61,C 60,C 59,H 65) -179.97 -0.000005 -0.02 -179.98 342. D(C 61,C 60,C 59,C 58) -0.14 0.000001 -0.01 -0.15 343. D(C 62,C 61,C 60,H 66) -178.94 -0.000009 0.01 -178.93 344. D(C 62,C 61,C 60,C 59) 0.59 -0.000003 0.01 0.59 345. D(O 46,C 61,C 60,H 66) -0.00 -0.000011 -0.00 -0.00 346. D(O 46,C 61,C 60,C 59) 179.52 -0.000005 -0.00 179.52 347. D(C 62,C 61,O 46,P 29) -82.95 -0.000007 -0.09 -83.04 348. D(C 60,C 61,O 46,P 29) 98.09 -0.000006 -0.08 98.00 349. D(C 63,C 62,C 61,O 46) -179.49 0.000002 0.01 -179.49 350. D(H 67,C 62,C 61,C 60) 178.60 0.000003 -0.00 178.60 351. D(H 67,C 62,C 61,O 46) -0.32 0.000001 0.01 -0.32 352. D(C 63,C 62,C 61,C 60) -0.57 0.000004 -0.01 -0.57 353. D(H 68,C 63,C 62,H 67) 0.68 0.000001 0.00 0.68 354. D(H 68,C 63,C 62,C 61) 179.84 -0.000000 0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.05 -0.000001 -0.00 -179.05 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000002 0.00 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000001 0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.40 -0.000002 -0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.85 0.000002 0.00 179.86 360. D(C 62,C 63,C 58,C 59) 0.33 -0.000000 -0.00 0.33 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000003 0.01 0.08 362. D(H 76,C 70,C 69,C 74) -179.66 0.000002 0.01 -179.65 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000009 0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000004 0.01 0.34 365. D(H 77,C 71,C 70,H 76) 0.12 0.000003 -0.00 0.11 366. D(H 77,C 71,C 70,C 69) -179.87 0.000009 0.00 -179.87 367. D(C 72,C 71,C 70,H 76) 179.97 -0.000004 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 0.000002 0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.36 -0.000005 -0.01 179.35 370. D(C 73,C 72,C 71,C 70) -0.49 0.000002 -0.01 -0.50 371. D(O 44,C 72,C 71,H 77) 0.47 0.000015 0.01 0.47 372. D(O 44,C 72,C 71,C 70) -179.38 0.000022 0.01 -179.38 373. D(C 73,C 72,O 44,P 29) 38.55 0.000004 0.40 38.95 374. D(C 71,C 72,O 44,P 29) -142.56 -0.000018 0.38 -142.17 375. D(H 78,C 73,C 72,C 71) -179.01 0.000005 0.01 -179.00 376. D(H 78,C 73,C 72,O 44) -0.19 -0.000017 -0.01 -0.20 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000003 0.01 0.69 378. D(C 74,C 73,C 72,O 44) 179.50 -0.000025 -0.01 179.49 379. D(H 79,C 74,C 73,H 78) -0.40 -0.000000 0.00 -0.39 380. D(H 79,C 74,C 73,C 72) 179.92 0.000007 -0.00 179.92 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000008 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000001 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.14 0.000000 -0.00 -0.15 384. D(H 79,C 74,C 69,C 70) 179.59 -0.000004 -0.01 179.58 385. D(C 73,C 74,C 69,H 75) -179.87 0.000008 -0.00 -179.87 386. D(C 73,C 74,C 69,C 70) -0.14 0.000004 -0.01 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.057 %) Internal coordinates : 0.000 s ( 0.110 %) B/P matrices and projection : 0.036 s (43.654 %) Hessian update/contruction : 0.015 s (17.685 %) Making the step : 0.024 s (29.167 %) Converting the step to Cartesian: 0.003 s ( 3.932 %) Storing new data : 0.000 s ( 0.106 %) Checking convergence : 0.000 s ( 0.281 %) Final printing : 0.004 s ( 5.004 %) Total time : 0.083 s Time for energy+gradient : 1.879 s Time for complete geometry iter : 2.240 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.504199 -0.635801 -3.598924 C -0.340265 -0.647093 -2.238465 C 2.333856 -0.348349 -3.401579 C 1.777810 -1.994099 -0.995350 C -0.197771 -1.908857 -1.582835 C -0.621146 -2.116087 -0.152754 H -1.693130 -2.332365 -0.138953 H -0.467898 -1.209345 0.433849 H 2.432794 0.195437 -4.332068 C -0.727615 0.642986 -4.342191 H -1.732774 0.639092 -4.775146 H -0.035279 0.718485 -5.185068 H -0.625531 1.520102 -3.706561 C -0.619570 -1.852849 -4.476113 H -0.102441 -2.733022 -4.103003 H -0.245948 -1.634239 -5.476218 H -1.678225 -2.109417 -4.585701 C 1.673225 -2.886839 0.222261 C 0.191347 -3.257657 0.459788 H 2.274636 -3.786286 0.108561 H 2.046782 -2.334290 1.085469 H -0.297800 -2.809269 -2.183402 C 2.187308 -2.476670 -2.215315 C 2.436882 -1.689677 -3.380439 H 1.842514 -0.929043 -0.800527 H 2.202740 0.238364 -2.503155 H 2.628503 -2.225015 -4.302642 H 2.236794 -3.557296 -2.321406 Au -0.220954 1.059452 -1.057545 P 0.055754 2.836323 0.364950 C -0.080755 -3.399417 1.948502 C -0.155487 -4.563175 -0.251774 O -0.696314 -2.606750 2.615575 O 0.548640 -5.116697 -1.060567 O 0.507356 -4.494281 2.426611 O -1.369905 -4.979088 0.094502 C 0.354129 -4.726782 3.841812 H 0.894504 -5.644958 4.044397 H -0.699932 -4.835096 4.088439 H 0.775925 -3.896521 4.404319 C -1.830113 -6.191408 -0.538657 H -1.164878 -7.015527 -0.290129 H -1.860465 -6.060620 -1.618311 H -2.824488 -6.364240 -0.141996 O -0.436978 4.234306 -0.194399 O 1.577384 3.145019 0.780134 O -0.607481 2.667496 1.816513 C 4.269719 -0.009912 1.088004 C 4.272889 0.807777 -0.036559 C 3.368513 1.855412 -0.142002 C 2.468439 2.067224 0.889146 C 2.452121 1.271205 2.020854 C 3.364019 0.225680 2.113506 H 4.983631 -0.819264 1.171137 H 4.988589 0.636977 -0.830688 H 3.360731 2.516912 -0.999034 H 1.751299 1.483208 2.818127 H 3.371969 -0.394588 3.001170 C -4.230637 0.650677 2.131615 C -3.037918 -0.016672 2.379506 C -1.827966 0.653953 2.272499 C -1.838520 1.989794 1.913327 C -3.012605 2.677605 1.670468 C -4.216568 1.993828 1.781750 H -5.172816 0.125538 2.218531 H -3.037125 -1.061795 2.660354 H -0.892987 0.146331 2.473227 H -2.981965 3.729103 1.413458 H -5.145383 2.517932 1.597574 C -1.422819 7.756617 1.775660 C -2.154471 7.318462 0.680083 C -1.812395 6.137423 0.038889 C -0.733965 5.409526 0.509656 C 0.017215 5.829965 1.592426 C -0.341583 7.013075 2.225395 H -1.692092 8.677932 2.275089 H -2.995628 7.896774 0.320635 H -2.365275 5.775644 -0.818007 H 0.865965 5.254798 1.934852 H 0.236077 7.353920 3.074857 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.952797 -1.201490 -6.800981 1 C 6.0000 0 12.011 -0.643008 -1.222829 -4.230086 2 C 6.0000 0 12.011 4.410348 -0.658284 -6.428054 3 C 6.0000 0 12.011 3.359574 -3.768302 -1.880940 4 C 6.0000 0 12.011 -0.373734 -3.607217 -2.991124 5 C 6.0000 0 12.011 -1.173797 -3.998824 -0.288662 6 H 1.0000 0 1.008 -3.199551 -4.407532 -0.262583 7 H 1.0000 0 1.008 -0.884199 -2.285330 0.819855 8 H 1.0000 0 1.008 4.597315 0.369322 -8.186423 9 C 6.0000 0 12.011 -1.374993 1.215067 -8.205552 10 H 1.0000 0 1.008 -3.274469 1.207709 -9.023719 11 H 1.0000 0 1.008 -0.066668 1.357739 -9.798359 12 H 1.0000 0 1.008 -1.182082 2.872576 -7.004384 13 C 6.0000 0 12.011 -1.170817 -3.501378 -8.458628 14 H 1.0000 0 1.008 -0.193585 -5.164663 -7.753553 15 H 1.0000 0 1.008 -0.464774 -3.088263 -10.348552 16 H 1.0000 0 1.008 -3.171385 -3.986221 -8.665718 17 C 6.0000 0 12.011 3.161936 -5.455336 0.420013 18 C 6.0000 0 12.011 0.361594 -6.156079 0.868873 19 H 1.0000 0 1.008 4.298439 -7.155043 0.205151 20 H 1.0000 0 1.008 3.867857 -4.411169 2.051240 21 H 1.0000 0 1.008 -0.562761 -5.308749 -4.126031 22 C 6.0000 0 12.011 4.133413 -4.680228 -4.186338 23 C 6.0000 0 12.011 4.605040 -3.193027 -6.388103 24 H 1.0000 0 1.008 3.481848 -1.755636 -1.512777 25 H 1.0000 0 1.008 4.162575 0.450442 -4.730277 26 H 1.0000 0 1.008 4.967150 -4.204670 -8.130814 27 H 1.0000 0 1.008 4.226929 -6.722316 -4.386822 28 Au 79.0000 0 196.966 -0.417542 2.002075 -1.998471 29 P 15.0000 0 30.974 0.105359 5.359874 0.689656 30 C 6.0000 0 12.011 -0.152605 -6.423967 3.682136 31 C 6.0000 0 12.011 -0.293827 -8.623150 -0.475784 32 O 8.0000 0 15.999 -1.315843 -4.926043 4.942721 33 O 8.0000 0 15.999 1.036779 -9.669156 -2.004181 34 O 8.0000 0 15.999 0.958764 -8.492960 4.585631 35 O 8.0000 0 15.999 -2.588745 -9.409112 0.178583 36 C 6.0000 0 12.011 0.669206 -8.932324 7.259972 37 H 1.0000 0 1.008 1.690368 -10.667424 7.642803 38 H 1.0000 0 1.008 -1.322679 -9.137007 7.726030 39 H 1.0000 0 1.008 1.466286 -7.363358 8.322957 40 C 6.0000 0 12.011 -3.458413 -11.700065 -1.017914 41 H 1.0000 0 1.008 -2.201301 -13.257424 -0.548264 42 H 1.0000 0 1.008 -3.515770 -11.452912 -3.058164 43 H 1.0000 0 1.008 -5.337508 -12.026671 -0.268334 44 O 8.0000 0 15.999 -0.825769 8.001680 -0.367360 45 O 8.0000 0 15.999 2.980824 5.943224 1.474240 46 O 8.0000 0 15.999 -1.147973 5.040837 3.432713 47 C 6.0000 0 12.011 8.068599 -0.018730 2.056029 48 C 6.0000 0 12.011 8.074591 1.526477 -0.069086 49 C 6.0000 0 12.011 6.365567 3.506221 -0.268344 50 C 6.0000 0 12.011 4.664675 3.906488 1.680242 51 C 6.0000 0 12.011 4.633838 2.402228 3.818861 52 C 6.0000 0 12.011 6.357075 0.426473 3.993948 53 H 1.0000 0 1.008 9.417697 -1.548184 2.213129 54 H 1.0000 0 1.008 9.427068 1.203712 -1.569772 55 H 1.0000 0 1.008 6.350860 4.756275 -1.887900 56 H 1.0000 0 1.008 3.309475 2.802857 5.325488 57 H 1.0000 0 1.008 6.372099 -0.745662 5.671390 58 C 6.0000 0 12.011 -7.994745 1.229601 4.028168 59 C 6.0000 0 12.011 -5.740832 -0.031505 4.496614 60 C 6.0000 0 12.011 -3.454356 1.235793 4.294402 61 C 6.0000 0 12.011 -3.474300 3.760166 3.615663 62 C 6.0000 0 12.011 -5.692999 5.059941 3.156727 63 C 6.0000 0 12.011 -7.968159 3.767790 3.367019 64 H 1.0000 0 1.008 -9.775205 0.237232 4.192415 65 H 1.0000 0 1.008 -5.739335 -2.006502 5.027341 66 H 1.0000 0 1.008 -1.687501 0.276525 4.673723 67 H 1.0000 0 1.008 -5.635098 7.046984 2.671048 68 H 1.0000 0 1.008 -9.723366 4.758202 3.018977 69 C 6.0000 0 12.011 -2.688739 14.657882 3.355511 70 C 6.0000 0 12.011 -4.071361 13.829888 1.285171 71 C 6.0000 0 12.011 -3.424930 11.598049 0.073489 72 C 6.0000 0 12.011 -1.386992 10.222523 0.963110 73 C 6.0000 0 12.011 0.032533 11.017038 3.009250 74 C 6.0000 0 12.011 -0.645498 13.252791 4.205387 75 H 1.0000 0 1.008 -3.197590 16.398915 4.299295 76 H 1.0000 0 1.008 -5.660916 14.922739 0.605912 77 H 1.0000 0 1.008 -4.469722 10.914384 -1.545808 78 H 1.0000 0 1.008 1.636436 9.930130 3.656340 79 H 1.0000 0 1.008 0.446122 13.896895 5.810637 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370346567577 0.00000000 0.00000000 C 1 2 0 2.859392577486 79.25569194 0.00000000 C 2 1 3 2.801071776317 122.34525318 319.70327560 C 2 1 3 1.429057100026 118.33847244 266.90938005 C 5 2 1 1.505763023294 121.95166679 208.03476969 H 6 5 2 1.093670432785 108.34842506 84.01800189 H 6 5 2 1.090765054498 110.90689318 326.64669480 H 3 1 2 1.082266717577 94.69832377 208.31296477 C 1 2 3 1.495879582899 121.21176404 270.00095095 H 10 1 2 1.094445493663 109.31063397 245.77278894 H 10 1 2 1.093375926519 110.33427819 129.49704685 H 10 1 2 1.088016528942 112.63574600 6.68082192 C 1 2 3 1.504651898662 125.54100818 96.41256238 H 14 1 2 1.086893226179 114.73413971 331.19598355 H 14 1 2 1.089767600778 110.27162617 208.57223308 H 14 1 2 1.094799872632 108.78741702 91.92799453 C 4 2 1 1.513440016664 126.04790171 225.29859001 C 6 5 2 1.529226878069 109.49788123 205.94486324 H 18 4 2 1.087946346987 111.43160513 137.41964557 H 18 4 2 1.090863741028 108.31142458 256.31037670 H 5 2 1 1.086935329952 117.95307739 355.65130834 C 4 2 1 1.374363699665 90.01216343 356.04605102 C 3 1 2 1.345445519371 88.67438208 87.82432270 H 4 2 1 1.084660626766 69.67309688 117.28890034 H 3 1 2 1.081012994753 89.51503395 325.29916007 H 24 3 1 1.083403845993 119.52364727 95.17915966 H 23 4 2 1.086948452571 116.69787325 238.32589768 Au 2 1 3 2.078726821576 124.33981035 84.79865437 P 29 2 1 2.292886613189 174.60590836 216.53531530 C 19 6 5 1.520002315194 111.51963935 173.28279904 C 19 6 5 1.526758190823 109.32619723 294.68820366 O 31 19 6 1.205081159798 124.90735412 349.69537022 O 32 19 6 1.206783879392 124.89108053 104.56470801 O 31 19 6 1.331611576986 110.44294554 172.44358268 O 32 19 6 1.329549760800 110.70808385 287.43551570 C 35 31 19 1.442333981127 115.97062802 178.45235131 H 37 35 31 1.084478184112 105.47595428 180.23640706 H 37 35 31 1.087933860219 109.96250158 60.65125962 H 37 35 31 1.087961457388 110.06582202 299.89162285 C 36 32 19 1.443052880570 116.09286090 178.52035136 H 41 36 32 1.087876833961 109.94821939 60.77866610 H 41 36 32 1.087970386646 110.07896546 299.98658672 H 41 36 32 1.084431469474 105.41637968 180.34325446 O 30 29 2 1.584302329127 115.29285866 161.57144384 O 30 29 2 1.607180705322 115.04756865 42.57574516 O 30 29 2 1.604810889660 115.45182580 286.48471974 C 25 4 2 3.209777737931 115.59255616 178.13108412 C 48 25 4 1.390419314997 72.19710600 131.09157407 C 49 48 25 1.388003539956 120.25384878 78.26809942 C 50 49 48 1.385013139597 118.83589802 359.96159602 C 51 50 49 1.383719018932 121.91068781 0.41977839 C 48 25 4 1.388326646112 89.42030069 252.92796100 H 48 25 4 1.082419561212 109.25796903 14.70248551 H 49 48 25 1.082607796744 120.13264841 257.61390127 H 50 49 48 1.082657368429 121.73467960 178.95978622 H 52 51 50 1.082469914441 119.82525748 178.38234922 H 53 48 25 1.082932017146 120.23083613 112.37699667 C 47 30 29 4.158618640783 118.66056820 323.88763185 C 59 47 30 1.389022572620 59.89493282 97.39193679 C 60 59 47 1.387505259486 120.18649249 359.88278678 C 61 60 59 1.383324288464 118.69271419 359.85406925 C 62 61 60 1.382222944305 122.18345602 0.59372284 C 59 47 30 1.388041711504 60.18386531 277.20603965 H 59 47 30 1.082139550474 179.73674289 166.01479912 H 60 59 47 1.082201160544 120.72561583 179.71710101 H 61 60 59 1.082662646563 120.80820425 179.37387167 H 63 62 61 1.082885649993 120.05663282 178.59752885 H 64 59 47 1.082267550560 120.18528378 180.40681698 C 45 30 29 4.154477608833 130.88234437 160.14673009 C 70 45 30 1.388374030992 58.88807795 219.11740648 C 71 70 45 1.386722260635 120.24188610 0.23019679 C 72 71 70 1.383643038176 118.88086056 0.00000000 C 73 72 71 1.383268733173 121.98421667 359.50016685 C 70 45 30 1.387151451159 60.94309962 39.22306005 H 70 45 30 1.082016042134 178.99683942 210.77588621 H 71 70 45 1.082216443246 120.20216134 180.24665346 H 72 71 70 1.082049130251 121.66025468 180.13182614 H 74 73 72 1.080947414086 120.83934462 180.99699112 H 75 70 45 1.082336084580 120.11046353 179.68498104 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589579721279 0.00000000 0.00000000 C 1 2 0 5.403468880815 79.25569194 0.00000000 C 2 1 3 5.293258538696 122.34525318 319.70327560 C 2 1 3 2.700526548784 118.33847244 266.90938005 C 5 2 1 2.845479736612 121.95166679 208.03476969 H 6 5 2 2.066737598731 108.34842506 84.01800189 H 6 5 2 2.061247229452 110.90689318 326.64669480 H 3 1 2 2.045187700079 94.69832377 208.31296477 C 1 2 3 2.826802741003 121.21176404 270.00095095 H 10 1 2 2.068202251527 109.31063397 245.77278894 H 10 1 2 2.066181062543 110.33427819 129.49704685 H 10 1 2 2.056053268880 112.63574600 6.68082192 C 1 2 3 2.843380015357 125.54100818 96.41256238 H 14 1 2 2.053930534293 114.73413971 331.19598355 H 14 1 2 2.059362315090 110.27162617 208.57223308 H 14 1 2 2.068871930726 108.78741702 91.92799453 C 4 2 1 2.859987151612 126.04790171 225.29859001 C 6 5 2 2.889819996182 109.49788123 205.94486324 H 18 4 2 2.055920644206 111.43160513 137.41964557 H 18 4 2 2.061433719968 108.31142458 256.31037670 H 5 2 1 2.054010098893 117.95307739 355.65130834 C 4 2 1 2.597171000769 90.01216343 356.04605102 C 3 1 2 2.542523559723 88.67438208 87.82432270 H 4 2 1 2.049711532835 69.67309688 117.28890034 H 3 1 2 2.042818507294 89.51503395 325.29916007 H 24 3 1 2.047336561363 119.52364727 95.17915966 H 23 4 2 2.054034897049 116.69787325 238.32589768 Au 2 1 3 3.928224400016 124.33981035 84.79865437 P 29 2 1 4.332927755062 174.60590836 216.53531530 C 19 6 5 2.872388098643 111.51963935 173.28279904 C 19 6 5 2.885154853377 109.32619723 294.68820366 O 31 19 6 2.277273361166 124.90735412 349.69537022 O 32 19 6 2.280491034883 124.89108053 104.56470801 O 31 19 6 2.516381197262 110.44294554 172.44358268 O 32 19 6 2.512484929332 110.70808385 287.43551570 C 35 31 19 2.725616217978 115.97062802 178.45235131 H 37 35 31 2.049366766184 105.47595428 180.23640706 H 37 35 31 2.055897047633 109.96250158 60.65125962 H 37 35 31 2.055949198725 110.06582202 299.89162285 C 36 32 19 2.726974741043 116.09286090 178.52035136 H 41 36 32 2.055789283624 109.94821939 60.77866610 H 41 36 32 2.055966072577 110.07896546 299.98658672 H 41 36 32 2.049278488312 105.41637968 180.34325446 O 30 29 2 2.993897515384 115.29285866 161.57144384 O 30 29 2 3.037131380781 115.04756865 42.57574516 O 30 29 2 3.032653078192 115.45182580 286.48471974 C 25 4 2 6.065600875447 115.59255616 178.13108412 C 48 25 4 2.627511716659 72.19710600 131.09157407 C 49 48 25 2.622946563430 120.25384878 78.26809942 C 50 49 48 2.617295525721 118.83589802 359.96159602 C 51 50 49 2.614849992081 121.91068781 0.41977839 C 48 25 4 2.623557145577 89.42030069 252.92796100 H 48 25 4 2.045476532689 109.25796903 14.70248551 H 49 48 25 2.045832246294 120.13264841 257.61390127 H 50 49 48 2.045925923202 121.73467960 178.95978622 H 52 51 50 2.045571686503 119.82525748 178.38234922 H 53 48 25 2.046444934060 120.23083613 112.37699667 C 47 30 29 7.858650326500 118.66056820 323.88763185 C 59 47 30 2.624872256086 59.89493282 97.39193679 C 60 59 47 2.622004949804 120.18649249 359.88278678 C 61 60 59 2.614104059598 118.69271419 359.85406925 C 62 61 60 2.612022820760 122.18345602 0.59372284 C 59 47 30 2.623018697202 60.18386531 277.20603965 H 59 47 30 2.044947389081 179.73674289 166.01479912 H 60 59 47 2.045063815239 120.72561583 179.71710101 H 61 60 59 2.045935897430 120.80820425 179.37387167 H 63 62 61 2.046357312840 120.05663282 178.59752885 H 64 59 47 2.045189274189 120.18528378 180.40681698 C 45 30 29 7.850824910202 130.88234437 160.14673009 C 70 45 30 2.623646690023 58.88807795 219.11740648 C 71 70 45 2.620525296412 120.24188610 0.23019679 C 72 71 70 2.614706409260 118.88086056 0.00000000 C 73 72 71 2.613999075312 121.98421667 359.50016685 C 70 45 30 2.621336348962 60.94309962 39.22306005 H 70 45 30 2.044713992143 178.99683942 210.77588621 H 71 70 45 2.045092695361 120.20216134 180.24665346 H 72 71 70 2.044776519622 121.66025468 180.13182614 H 74 73 72 2.042694577793 120.83934462 180.99699112 H 75 70 45 2.045318784717 120.11046353 179.68498104 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.845 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430304326 Eh Current gradient norm .... 0.007931077 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045117734 0.000167776 0.000678957 0.000943448 0.001174126 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04511773 and components: 1. -0.02415343 2. 0.14782862 3. 0.04706298 4. -0.00827342 5. -0.00212767 6. -0.00753525 7. 0.03720749 8. -0.00208843 9. -0.09020158 10. 0.00068695 11. 0.00332721 12. 0.02728698 13. -0.00271238 14. 0.00378862 15. -0.00210933 16. 0.04919654 17. -0.04850421 18. -0.03260086 19. -0.00109637 20. -0.00116995 21. -0.00133383 22. 0.15491973 23. -0.16183132 24. 0.09508755 25. -0.00575519 26. -0.00617110 27. -0.00611440 28. -0.00152533 29. -0.00871356 30. 0.00640941 31. -0.00155931 32. -0.00076647 33. -0.00101014 34. 0.00188488 35. 0.00019550 36. -0.00375963 37. 0.00013461 38. 0.00000786 39. 0.00003823 40. 0.00001185 41. 0.00026912 42. 0.00007014 43. -0.00014985 44. -0.00017724 45. -0.00335843 46. -0.00089453 47. -0.00531983 48. -0.00038160 49. 0.00056701 50. 0.00157205 51. 0.00465352 52. -0.00044106 53. 0.00028304 54. 0.00000673 55. -0.00008421 56. -0.00008324 57. 0.00002985 58. 0.02600222 59. 0.00009316 60. -0.00024797 61. -0.00229860 62. -0.00001446 63. -0.00014244 64. -0.00211159 65. 0.00272830 66. -0.00014683 67. -0.00012274 68. 0.00042240 69. 0.00000146 70. -0.00077002 71. -0.00288889 72. -0.00122012 73. -0.00008633 74. -0.00003071 75. 0.00039988 76. 0.00054194 77. 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199. 0.00015332 200. 0.00109727 201. -0.00125411 202. 0.00003571 203. 0.00002434 204. -0.00005821 205. 0.00120154 206. -0.00000493 207. -0.00120126 208. 0.00085653 209. -0.00064429 210. -0.00021235 211. -0.00020626 212. 0.00065356 213. -0.00045276 214. 0.00004545 215. -0.00082842 216. 0.00070452 217. 0.00011607 218. -0.00017918 219. 0.00005162 220. 0.00040592 221. -0.00033227 222. -0.00007983 223. -0.00783766 224. 0.07820743 225. 0.02247245 226. -0.06357264 227. 0.28146961 228. -0.10149584 229. 0.33190040 230. -0.05106505 231. -0.18957607 232. 0.13724039 233. -0.22930832 234. 0.17697264 235. -0.15421863 236. -0.05520225 237. 0.02189162 238. -0.04697039 239. 0.03012348 240. 0.01787683 241. -0.01380870 242. 0.04838246 243. 0.07024965 244. -0.03175924 245. -0.00989206 246. -0.09368731 247. -0.12498475 248. 0.20057390 249. 0.19951592 250. -0.12604272 251. -0.08107571 252. -0.04877680 253. -0.13559729 254. -0.02874379 255. -0.05003631 256. -0.11556428 257. -0.02761351 258. -0.00985403 259. -0.03964576 260. 0.00053652 261. -0.01722296 262. -0.06104270 263. -0.16125482 264. 0.17578816 265. -0.19663016 266. 0.14041282 267. 0.04094129 268. 0.08087975 269. -0.01703131 270. 0.02290715 271. 0.16884359 272. -0.05074629 273. 0.22522807 274. 0.00563819 275. -0.00573525 276. -0.06547312 277. -0.03372330 278. -0.02556283 279. -0.04787627 280. -0.04236073 281. 0.04377425 282. 0.00792012 283. -0.03848791 284. 0.04764708 285. -0.06009269 286. 0.06547568 287. -0.06264505 288. -0.00619637 289. 0.06802804 290. 0.00564709 291. 0.00181705 292. -0.00226751 293. -0.00001670 294. 0.00005378 295. 0.00015182 296. -0.00009925 297. 0.00108389 298. 0.00063907 299. 0.00149857 300. 0.00306859 301. -0.01252645 302. 0.02982706 303. 0.00039751 304. 0.00409975 305. -0.01903188 306. 0.00022452 307. -0.01166726 308. -0.02118132 309. 0.00050009 310. 0.00291154 311. -0.00125841 312. 0.00115305 313. 0.00939813 314. 0.01115115 315. 0.00102554 316. 0.00277856 317. -0.01379128 318. -0.00565827 319. -0.00606118 320. 0.00207184 321. -0.03903462 322. -0.04661910 323. 0.00517349 324. -0.00274752 325. 0.00444441 326. -0.00347660 327. 0.00133228 328. 0.00207058 329. -0.00108965 330. -0.00035135 331. -0.00241333 332. -0.00483988 333. 0.00004098 334. -0.00238557 335. 0.00100459 336. 0.00102998 337. 0.00007288 338. 0.00009827 339. -0.00223279 340. -0.00130720 341. -0.00189418 342. -0.00096859 343. 0.00140834 344. 0.00110413 345. 0.00297545 346. 0.00267124 347. -0.00308710 348. -0.00462518 349. -0.00189413 350. -0.00054805 351. -0.00211404 352. -0.00032814 353. 0.00008052 354. -0.00013393 355. -0.00036493 356. -0.00057937 357. 0.00026586 358. 0.00024131 359. 0.00071455 360. 0.00069000 361. -0.00098790 362. 0.00015486 363. -0.00254237 364. -0.00139960 365. 0.00063979 366. 0.00218421 367. -0.00157711 368. -0.00003269 369. -0.00074241 370. 0.00142687 371. 0.00382832 372. 0.00599760 373. 0.00073777 374. -0.00383114 375. 0.00101353 376. -0.00383185 377. -0.00134349 378. -0.00618886 379. -0.00090589 380. 0.00144811 381. -0.00248490 382. -0.00013090 383. 0.00103683 384. -0.00010828 385. 0.00263050 386. 0.00148539 Lambda that maximizes along the TS mode: 0.00000710 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00038375 step = 0.00038375 In cycle 2: lambdaN = -0.00039537 step = 0.00001162 In cycle 3: lambdaN = -0.00039538 step = 0.00000001 Lambda that minimizes along all other modes: -0.00039538 Calculated stepsize too large ( 0.1633 > 0.1000). Scaled with 0.6124. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0156582655 RMS(Int)= 0.0050877194 done Storing new coordinates .... done The predicted energy change is .... 0.017391205 Previously predicted energy change .... 0.018684303 Actually observed energy change .... -0.000064963 Ratio of predicted to observed change .... 0.003476870 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000649629 0.0000050000 NO RMS gradient 0.0004545353 0.0001000000 NO MAX gradient 0.0027722607 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0612356412 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0324 Max(Angles) 0.20 Max(Dihed) 0.79 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3703 -0.000400 0.0002 1.3705 2. B(C 4,C 1) 1.4291 -0.000709 0.0005 1.4295 3. B(C 5,C 4) 1.5058 0.000445 0.0004 1.5061 4. B(H 6,C 5) 1.0937 0.000101 -0.0000 1.0936 5. B(H 7,C 5) 1.0908 -0.000091 0.0001 1.0908 6. B(H 8,C 2) 1.0823 -0.000475 -0.0001 1.0822 7. B(C 9,C 0) 1.4959 0.000048 0.0001 1.4960 8. B(H 10,C 9) 1.0944 0.000021 -0.0000 1.0944 9. B(H 11,H 8) 2.6632 -0.001964 0.0324 2.6956 10. B(H 11,C 9) 1.0934 -0.000054 -0.0002 1.0932 11. B(H 12,C 9) 1.0880 -0.000017 -0.0000 1.0880 12. B(C 13,C 0) 1.5047 -0.000438 0.0001 1.5048 13. B(H 14,C 13) 1.0869 0.000135 0.0000 1.0869 14. B(H 15,C 13) 1.0898 -0.000015 0.0001 1.0898 15. B(H 16,C 13) 1.0948 -0.000012 -0.0000 1.0948 16. B(C 17,C 3) 1.5134 -0.000964 0.0001 1.5135 17. B(C 18,C 17) 1.5459 -0.001734 0.0002 1.5462 18. B(C 18,C 5) 1.5292 -0.000554 0.0003 1.5295 19. B(H 19,C 17) 1.0879 0.000006 -0.0000 1.0879 20. B(H 20,C 17) 1.0909 0.000128 -0.0000 1.0908 21. B(H 21,C 4) 1.0869 0.000090 0.0000 1.0869 22. B(C 22,C 3) 1.3744 -0.002772 0.0000 1.3744 23. B(C 23,C 22) 1.4280 0.002324 0.0002 1.4281 24. B(C 23,C 2) 1.3454 -0.002265 0.0000 1.3455 25. B(H 24,C 3) 1.0847 0.000052 0.0000 1.0847 26. B(H 25,C 2) 1.0810 0.000065 0.0001 1.0811 27. B(H 26,C 23) 1.0834 0.000074 -0.0000 1.0834 28. B(H 27,C 22) 1.0869 0.000030 0.0000 1.0870 29. B(Au 28,C 1) 2.0787 0.000017 -0.0003 2.0784 30. B(P 29,Au 28) 2.2929 0.000129 -0.0002 2.2927 31. B(C 30,C 18) 1.5200 -0.000050 -0.0000 1.5200 32. B(C 31,C 18) 1.5268 0.000018 -0.0001 1.5267 33. B(O 32,C 30) 1.2051 0.000171 -0.0001 1.2050 34. B(O 33,C 31) 1.2068 -0.000040 0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000027 0.0000 1.3316 36. B(O 35,C 31) 1.3295 0.000066 -0.0001 1.3295 37. B(C 36,O 34) 1.4423 -0.000011 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000000 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000001 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000001 0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000000 0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000000 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000002 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000002 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000230 -0.0001 1.5842 46. B(O 45,P 29) 1.6072 0.000154 0.0000 1.6072 47. B(O 46,P 29) 1.6048 0.000044 0.0000 1.6049 48. B(C 48,C 47) 1.3904 0.000013 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000009 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000062 0.0000 1.3850 51. B(C 50,O 45) 1.4027 -0.000050 -0.0001 1.4026 52. B(C 51,C 50) 1.3837 -0.000006 0.0000 1.3837 53. B(C 52,C 51) 1.3904 0.000029 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000004 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000016 0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000007 0.0000 1.0827 58. B(H 55,H 25) 2.9657 -0.000139 -0.0324 2.9333 59. B(H 56,C 51) 1.0825 0.000000 -0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000009 -0.0000 1.0829 61. B(H 57,H 20) 3.0313 0.000085 0.0132 3.0445 62. B(C 59,C 58) 1.3890 -0.000001 0.0000 1.3890 63. B(C 60,C 59) 1.3875 -0.000020 0.0000 1.3875 64. B(C 61,C 60) 1.3833 0.000119 -0.0001 1.3833 65. B(C 61,O 46) 1.4086 0.000008 -0.0000 1.4086 66. B(C 62,C 61) 1.3822 0.000007 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 -0.000002 -0.0000 1.3890 68. B(C 63,C 58) 1.3880 0.000019 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000001 -0.0000 1.0821 70. B(H 65,C 59) 1.0822 0.000001 0.0000 1.0822 71. B(H 66,O 32) 2.7638 -0.000047 0.0055 2.7693 72. B(H 66,C 60) 1.0827 0.000043 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000001 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 -0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000015 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000064 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000047 -0.0000 1.3836 78. B(C 72,O 44) 1.4018 0.000120 -0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000054 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000084 -0.0000 1.3889 81. B(C 74,C 69) 1.3872 0.000047 -0.0000 1.3871 82. B(H 75,H 7) 10.1315 -0.000047 0.0041 10.1356 83. B(H 75,C 69) 1.0820 0.000103 -0.0001 1.0820 84. B(H 76,C 70) 1.0822 -0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0820 -0.000000 -0.0000 1.0820 86. B(H 78,C 73) 1.0809 -0.000006 -0.0000 1.0809 87. B(H 79,C 74) 1.0823 -0.000002 0.0000 1.0824 88. A(C 1,C 0,C 9) 121.21 -0.000146 0.04 121.25 89. A(C 9,C 0,C 13) 112.98 0.000273 -0.06 112.92 90. A(C 1,C 0,C 13) 125.54 -0.000173 -0.02 125.52 91. A(C 4,C 1,Au 28) 117.29 0.000162 0.04 117.33 92. A(C 0,C 1,Au 28) 124.34 0.000470 0.01 124.35 93. A(C 0,C 1,C 4) 118.34 -0.000590 -0.05 118.29 94. A(H 8,C 2,H 25) 116.93 0.000378 -0.00 116.93 95. A(C 23,C 2,H 25) 122.50 0.000150 -0.03 122.47 96. A(H 8,C 2,C 23) 120.49 -0.000549 0.04 120.53 97. A(C 17,C 3,C 22) 121.84 0.000626 -0.03 121.81 98. A(C 22,C 3,H 24) 119.11 -0.000183 -0.01 119.10 99. A(C 17,C 3,H 24) 116.03 -0.000370 -0.01 116.02 100. A(C 1,C 4,C 5) 121.95 -0.000297 -0.09 121.86 101. A(C 5,C 4,H 21) 112.64 0.000063 -0.05 112.58 102. A(C 1,C 4,H 21) 117.95 0.000079 -0.01 117.94 103. A(C 4,C 5,H 6) 108.35 -0.000535 -0.05 108.30 104. A(H 6,C 5,C 18) 111.60 -0.000491 -0.04 111.56 105. A(H 6,C 5,H 7) 107.18 0.000019 0.02 107.20 106. A(C 4,C 5,C 18) 109.50 0.000406 0.09 109.58 107. A(H 7,C 5,C 18) 109.30 0.000379 -0.01 109.29 108. A(C 4,C 5,H 7) 110.91 0.000204 -0.01 110.90 109. A(H 10,C 9,H 11) 106.07 -0.000871 -0.03 106.04 110. A(H 11,C 9,H 12) 109.59 0.000076 -0.02 109.57 111. A(C 0,C 9,H 10) 109.31 -0.000599 -0.01 109.30 112. A(C 0,C 9,H 12) 112.64 -0.000015 -0.00 112.64 113. A(H 10,C 9,H 12) 108.67 -0.000022 0.02 108.69 114. A(C 0,C 9,H 11) 110.33 0.001354 0.03 110.37 115. A(C 0,C 13,H 14) 114.73 -0.000033 0.03 114.76 116. A(H 15,C 13,H 16) 106.66 -0.000037 -0.01 106.65 117. A(H 14,C 13,H 16) 107.74 0.000130 0.01 107.75 118. A(H 14,C 13,H 15) 108.32 0.000028 -0.01 108.31 119. A(C 0,C 13,H 15) 110.27 0.000005 -0.04 110.23 120. A(C 0,C 13,H 16) 108.79 -0.000090 0.02 108.81 121. A(H 19,C 17,H 20) 108.19 -0.000291 0.02 108.20 122. A(C 3,C 17,H 20) 108.31 0.000251 -0.07 108.24 123. A(C 18,C 17,H 20) 109.16 0.000816 -0.04 109.11 124. A(C 3,C 17,H 19) 111.43 0.001380 -0.06 111.37 125. A(C 3,C 17,C 18) 109.35 -0.002585 0.20 109.55 126. A(C 18,C 17,H 19) 110.34 0.000462 -0.04 110.30 127. A(C 30,C 18,C 31) 109.64 -0.000443 0.06 109.70 128. A(C 5,C 18,C 31) 109.33 0.000153 -0.04 109.28 129. A(C 5,C 18,C 17) 105.59 -0.000769 0.08 105.66 130. A(C 17,C 18,C 30) 110.15 0.000119 -0.06 110.09 131. A(C 5,C 18,C 30) 111.52 0.000639 -0.02 111.50 132. A(C 17,C 18,C 31) 110.56 0.000309 -0.02 110.54 133. A(C 23,C 22,H 27) 117.41 0.000201 -0.00 117.40 134. A(C 3,C 22,H 27) 116.70 -0.000084 -0.01 116.69 135. A(C 3,C 22,C 23) 125.65 -0.000044 0.02 125.67 136. A(C 22,C 23,H 26) 116.94 -0.000017 -0.01 116.94 137. A(C 2,C 23,H 26) 119.52 -0.000337 0.02 119.54 138. A(C 2,C 23,C 22) 123.29 0.000458 -0.00 123.29 139. A(C 1,Au 28,P 29) 174.61 -0.000105 -0.06 174.55 140. A(O 45,P 29,O 46) 100.24 -0.000191 -0.00 100.24 141. A(O 44,P 29,O 46) 106.48 0.000103 -0.01 106.47 142. A(Au 28,P 29,O 46) 115.45 -0.000217 0.00 115.45 143. A(O 44,P 29,O 45) 102.48 -0.000066 -0.01 102.47 144. A(Au 28,P 29,O 45) 115.05 0.000267 -0.02 115.03 145. A(Au 28,P 29,O 44) 115.29 0.000083 0.04 115.33 146. A(O 32,C 30,O 34) 124.59 0.000038 -0.00 124.58 147. A(C 18,C 30,O 32) 124.91 -0.000012 0.01 124.92 148. A(C 18,C 30,O 34) 110.44 -0.000025 -0.00 110.44 149. A(O 33,C 31,O 35) 124.33 -0.000050 0.00 124.34 150. A(C 18,C 31,O 35) 110.71 0.000015 0.01 110.72 151. A(C 18,C 31,O 33) 124.89 0.000032 -0.02 124.88 152. A(C 30,O 34,C 36) 115.97 -0.000001 -0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000008 0.00 116.09 154. A(H 37,C 36,H 38) 110.86 0.000000 0.00 110.86 155. A(O 34,C 36,H 38) 109.96 0.000001 0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000001 0.00 105.48 157. A(H 38,C 36,H 39) 109.54 0.000000 -0.00 109.53 158. A(H 37,C 36,H 39) 110.88 -0.000001 -0.00 110.88 159. A(O 34,C 36,H 39) 110.07 0.000001 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000003 -0.00 110.88 161. A(H 41,C 40,H 43) 110.88 -0.000000 0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000003 0.00 105.42 163. A(H 41,C 40,H 42) 109.56 -0.000005 0.00 109.57 164. A(O 35,C 40,H 42) 110.08 0.000005 -0.00 110.08 165. A(O 35,C 40,H 41) 109.95 -0.000004 0.00 109.95 166. A(P 29,O 44,C 72) 128.93 0.000235 -0.02 128.91 167. A(P 29,O 45,C 50) 118.29 0.000011 0.03 118.32 168. A(P 29,O 46,C 61) 118.29 -0.000025 0.00 118.30 169. A(C 52,C 47,H 53) 120.03 0.000005 -0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000004 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000009 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000008 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000001 -0.00 120.13 174. A(C 47,C 48,C 49) 120.25 -0.000009 0.00 120.25 175. A(C 50,C 49,H 55) 119.42 -0.000074 0.01 119.43 176. A(C 48,C 49,H 55) 121.73 0.000054 -0.01 121.73 177. A(C 48,C 49,C 50) 118.84 0.000020 0.00 118.84 178. A(C 49,C 50,C 51) 121.91 0.000013 -0.00 121.91 179. A(O 45,C 50,C 51) 119.87 0.000148 -0.01 119.86 180. A(O 45,C 50,C 49) 118.20 -0.000160 0.02 118.21 181. A(C 52,C 51,H 56) 121.52 0.000013 -0.00 121.52 182. A(C 50,C 51,H 56) 119.83 0.000006 -0.00 119.82 183. A(C 50,C 51,C 52) 118.64 -0.000017 0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000013 0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000016 -0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000003 0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000009 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000007 -0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000016 -0.00 120.08 190. A(C 60,C 59,H 65) 119.09 -0.000015 0.02 119.11 191. A(C 58,C 59,H 65) 120.73 0.000028 -0.03 120.70 192. A(C 58,C 59,C 60) 120.19 -0.000013 0.00 120.19 193. A(C 61,C 60,H 66) 120.50 0.000009 -0.02 120.48 194. A(C 59,C 60,H 66) 120.81 -0.000016 0.02 120.83 195. A(C 59,C 60,C 61) 118.69 0.000007 -0.00 118.69 196. A(C 60,C 61,C 62) 122.18 -0.000016 0.00 122.19 197. A(O 46,C 61,C 62) 119.40 0.000026 -0.01 119.39 198. A(O 46,C 61,C 60) 118.41 -0.000010 0.00 118.41 199. A(C 63,C 62,H 67) 121.44 0.000005 0.00 121.44 200. A(C 61,C 62,H 67) 120.06 0.000007 -0.00 120.05 201. A(C 61,C 62,C 63) 118.50 -0.000012 0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000010 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000008 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000018 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000025 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000012 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000038 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000018 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000005 -0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000013 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000040 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000026 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000014 -0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000062 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000090 -0.01 122.20 216. A(O 44,C 72,C 71) 115.80 -0.000029 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000020 0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000011 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000009 -0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000021 -0.00 120.68 221. A(C 73,C 74,H 79) 119.21 -0.000007 -0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000014 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -5.20 -0.000670 -0.44 -5.64 224. D(Au 28,C 1,C 0,C 13) -178.79 -0.000148 -0.41 -179.20 225. D(C 4,C 1,C 0,C 13) 3.32 -0.001541 -0.45 2.87 226. D(C 4,C 1,C 0,C 9) 176.91 -0.002063 -0.49 176.42 227. D(C 5,C 4,C 1,Au 28) 30.00 0.000305 0.25 30.25 0.28 228. D(H 21,C 4,C 1,Au 28) 177.61 0.000022 -0.05 177.56 229. D(C 5,C 4,C 1,C 0) -151.97 0.001607 0.30 -151.67 0.33 230. D(H 21,C 4,C 1,C 0) -4.35 0.001324 -0.01 -4.35 231. D(H 6,C 5,C 4,C 1) 84.02 -0.000403 -0.24 83.78 232. D(H 7,C 5,C 4,H 21) 177.48 0.000036 0.05 177.53 233. D(H 7,C 5,C 4,C 1) -33.35 -0.000221 -0.23 -33.58 234. D(H 6,C 5,C 4,H 21) -65.15 -0.000146 0.04 -65.11 235. D(C 18,C 5,C 4,C 1) -154.06 -0.001089 -0.26 -154.32 236. D(H 10,C 9,C 0,C 13) 60.11 0.000083 -0.79 59.32 237. D(H 10,C 9,C 0,C 1) -114.23 0.000567 -0.75 -114.98 238. D(H 11,C 9,C 0,C 13) -56.17 0.000712 -0.76 -56.93 239. D(H 11,C 9,C 0,C 1) 129.50 0.001196 -0.72 128.77 240. D(H 12,C 9,C 0,C 1) 6.68 0.000113 -0.73 5.95 241. D(H 16,C 13,C 0,C 1) 91.93 -0.000157 0.18 92.11 242. D(H 14,C 13,C 0,C 9) 157.15 0.000269 0.15 157.30 243. D(H 15,C 13,C 0,C 9) 34.53 0.000253 0.17 34.70 244. D(H 14,C 13,C 0,C 1) -28.80 -0.000236 0.13 -28.67 245. D(H 15,C 13,C 0,C 1) -151.43 -0.000252 0.16 -151.27 246. D(H 20,C 17,C 3,C 22) 139.41 0.000749 -0.19 139.23 247. D(C 18,C 17,C 3,C 22) -101.73 0.000401 -0.17 -101.90 248. D(C 18,C 17,C 3,H 24) 98.12 0.000216 -0.01 98.10 249. D(H 19,C 17,C 3,H 24) -139.63 -0.000058 0.03 -139.60 250. D(H 19,C 17,C 3,C 22) 20.52 0.000127 -0.13 20.40 251. D(C 17,C 18,C 5,H 6) 173.61 0.000017 -0.06 173.55 252. D(C 17,C 18,C 5,H 7) -68.02 -0.000018 -0.07 -68.09 253. D(C 17,C 18,C 5,C 4) 53.65 0.000730 -0.03 53.62 254. D(C 30,C 18,C 5,H 7) 51.61 0.000003 -0.11 51.50 255. D(C 30,C 18,C 17,H 20) -28.48 -0.000098 0.18 -28.30 256. D(C 30,C 18,C 5,C 4) 173.28 0.000751 -0.07 173.21 257. D(C 30,C 18,C 17,C 3) -146.81 0.000629 0.17 -146.63 258. D(C 30,C 18,C 17,H 19) 90.29 0.000324 0.14 90.43 259. D(C 5,C 18,C 17,H 20) 92.05 0.000275 0.17 92.22 260. D(C 5,C 18,C 17,H 19) -149.18 0.000697 0.14 -149.04 261. D(C 5,C 18,C 17,C 3) -26.27 0.001003 0.17 -26.11 262. D(C 30,C 18,C 5,H 6) -66.76 0.000038 -0.10 -66.86 263. D(H 27,C 22,C 3,H 24) 171.75 0.000564 0.04 171.78 264. D(H 27,C 22,C 3,C 17) 12.18 0.000402 0.20 12.38 265. D(C 23,C 22,C 3,H 24) -14.12 0.001453 0.17 -13.94 266. D(C 23,C 22,C 3,C 17) -173.68 0.001291 0.34 -173.34 267. D(H 26,C 23,C 22,H 27) 1.90 -0.000058 0.05 1.95 268. D(H 26,C 23,C 22,C 3) -172.20 -0.000938 -0.08 -172.29 269. D(C 2,C 23,C 22,H 27) 176.19 0.001129 0.24 176.43 270. D(C 2,C 23,C 22,C 3) 2.09 0.000249 0.10 2.19 271. D(H 26,C 23,C 2,H 25) -176.24 -0.000217 -0.04 -176.28 272. D(H 26,C 23,C 2,H 8) 0.51 -0.000664 -0.15 0.36 273. D(C 22,C 23,C 2,H 25) 9.61 -0.001453 -0.22 9.39 274. D(C 22,C 23,C 2,H 8) -173.64 -0.001900 -0.33 -173.98 275. D(P 29,Au 28,C 1,C 4) 34.44 0.000644 -0.23 34.22 276. D(P 29,Au 28,C 1,C 0) -143.46 -0.000720 -0.27 -143.74 277. D(O 46,P 29,Au 28,C 1) -73.52 0.000077 -0.18 -73.70 278. D(O 45,P 29,Au 28,C 1) 42.58 -0.000139 -0.20 42.38 279. D(O 44,P 29,Au 28,C 1) 161.57 0.000050 -0.20 161.37 280. D(O 34,C 30,C 18,C 17) -70.66 -0.000242 0.08 -70.59 281. D(O 34,C 30,C 18,C 5) 172.44 0.000243 0.03 172.47 282. D(O 32,C 30,C 18,C 31) -131.53 -0.000059 0.05 -131.48 283. D(O 32,C 30,C 18,C 17) 106.59 -0.000232 0.08 106.66 284. D(O 32,C 30,C 18,C 5) -10.30 0.000253 0.03 -10.28 285. D(O 33,C 31,C 18,C 5) 104.56 -0.000405 -0.14 104.42 286. D(O 35,C 31,C 18,C 17) 171.61 0.000319 -0.16 171.44 287. D(O 35,C 31,C 18,C 5) -72.56 -0.000345 -0.11 -72.67 288. D(O 33,C 31,C 18,C 30) -132.90 0.000203 -0.15 -133.05 289. D(O 33,C 31,C 18,C 17) -11.26 0.000260 -0.20 -11.46 290. D(C 36,O 34,C 30,C 18) 178.45 -0.000005 0.01 178.46 291. D(C 36,O 34,C 30,O 32) 1.19 -0.000014 0.01 1.20 292. D(C 40,O 35,C 31,O 33) 1.37 0.000038 -0.03 1.34 293. D(C 40,O 35,C 31,C 18) 178.52 -0.000019 -0.06 178.46 294. D(H 39,C 36,O 34,C 30) -60.11 0.000001 -0.03 -60.14 295. D(H 38,C 36,O 34,C 30) 60.65 0.000002 -0.03 60.62 296. D(H 37,C 36,O 34,C 30) -179.76 0.000002 -0.03 -179.79 297. D(H 43,C 40,O 35,C 31) -179.66 -0.000005 0.06 -179.59 298. D(H 42,C 40,O 35,C 31) -60.01 0.000003 0.06 -59.95 299. D(H 41,C 40,O 35,C 31) 60.78 -0.000004 0.06 60.84 300. D(C 72,O 44,P 29,O 46) 32.11 -0.000006 0.02 32.13 301. D(C 72,O 44,P 29,O 45) -72.69 0.000194 0.03 -72.66 302. D(C 72,O 44,P 29,Au 28) 161.56 -0.000145 0.04 161.61 303. D(C 50,O 45,P 29,O 46) 91.79 0.000117 -0.12 91.68 304. D(C 50,O 45,P 29,O 44) -158.62 0.000151 -0.13 -158.75 305. D(C 50,O 45,P 29,Au 28) -32.71 0.000370 -0.11 -32.82 306. D(C 61,O 46,P 29,O 45) -160.70 -0.000031 -0.04 -160.74 307. D(C 61,O 46,P 29,O 44) 92.89 0.000080 -0.03 92.86 308. D(C 61,O 46,P 29,Au 28) -36.47 0.000047 -0.07 -36.54 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000015 0.00 0.01 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000023 0.02 179.01 311. D(C 49,C 48,C 47,H 53) -179.34 -0.000025 0.01 -179.33 312. D(C 49,C 48,C 47,C 52) -0.36 -0.000033 0.02 -0.33 313. D(H 55,C 49,C 48,H 54) -0.39 -0.000053 0.03 -0.36 314. D(H 55,C 49,C 48,C 47) 178.96 -0.000043 0.02 178.98 315. D(C 50,C 49,C 48,H 54) -179.39 0.000009 0.03 -179.36 316. D(C 50,C 49,C 48,C 47) -0.04 0.000018 0.02 -0.02 317. D(C 51,C 50,C 49,H 55) -178.60 0.000089 -0.05 -178.65 318. D(C 51,C 50,C 49,C 48) 0.42 0.000030 -0.05 0.37 319. D(O 45,C 50,C 49,H 55) -0.21 0.000105 -0.09 -0.29 320. D(O 45,C 50,C 49,C 48) 178.82 0.000046 -0.09 178.73 321. D(C 51,C 50,O 45,P 29) -78.94 0.000423 -0.28 -79.23 322. D(C 49,C 50,O 45,P 29) 102.63 0.000409 -0.25 102.38 323. D(H 56,C 51,C 50,C 49) 178.38 -0.000003 0.05 178.43 324. D(H 56,C 51,C 50,O 45) 0.01 -0.000015 0.09 0.10 325. D(C 52,C 51,C 50,C 49) -0.39 -0.000062 0.04 -0.35 326. D(C 52,C 51,C 50,O 45) -178.76 -0.000073 0.08 -178.69 327. D(H 57,C 52,C 51,H 56) 0.27 -0.000002 0.00 0.27 328. D(H 57,C 52,C 51,C 50) 179.02 0.000057 0.01 179.03 329. D(C 47,C 52,C 51,H 56) -178.77 -0.000014 -0.01 -178.77 330. D(C 47,C 52,C 51,C 50) -0.02 0.000046 0.01 -0.01 331. D(H 57,C 52,C 47,H 53) 0.34 -0.000019 -0.03 0.31 332. D(H 57,C 52,C 47,C 48) -178.64 -0.000011 -0.05 -178.69 333. D(C 51,C 52,C 47,H 53) 179.37 -0.000008 -0.02 179.35 334. D(C 51,C 52,C 47,C 48) 0.38 0.000000 -0.04 0.35 335. D(H 65,C 59,C 58,H 64) 0.00 0.000003 -0.02 -0.02 336. D(H 65,C 59,C 58,C 63) 179.53 0.000006 -0.03 179.50 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000001 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000002 -0.01 -0.31 339. D(H 66,C 60,C 59,H 65) -0.46 -0.000000 0.00 -0.46 340. D(H 66,C 60,C 59,C 58) 179.37 0.000004 -0.02 179.36 341. D(C 61,C 60,C 59,H 65) -179.98 -0.000006 0.02 -179.97 342. D(C 61,C 60,C 59,C 58) -0.15 -0.000001 -0.00 -0.15 343. D(C 62,C 61,C 60,H 66) -178.93 -0.000007 0.03 -178.90 344. D(C 62,C 61,C 60,C 59) 0.59 -0.000002 0.02 0.61 345. D(O 46,C 61,C 60,H 66) -0.00 -0.000004 0.03 0.02 346. D(O 46,C 61,C 60,C 59) 179.52 0.000001 0.01 179.53 347. D(C 62,C 61,O 46,P 29) -83.05 -0.000006 -0.05 -83.10 348. D(C 60,C 61,O 46,P 29) 98.00 -0.000008 -0.05 97.95 349. D(C 63,C 62,C 61,O 46) -179.49 0.000002 -0.01 -179.50 350. D(H 67,C 62,C 61,C 60) 178.60 0.000003 -0.01 178.59 351. D(H 67,C 62,C 61,O 46) -0.32 0.000000 -0.01 -0.32 352. D(C 63,C 62,C 61,C 60) -0.57 0.000004 -0.02 -0.59 353. D(H 68,C 63,C 62,H 67) 0.68 0.000001 -0.00 0.68 354. D(H 68,C 63,C 62,C 61) 179.84 -0.000000 0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.05 -0.000001 0.00 -179.05 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000003 0.01 0.11 357. D(H 68,C 63,C 58,H 64) 0.12 0.000001 0.00 0.13 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000002 0.01 -179.40 359. D(C 62,C 63,C 58,H 64) 179.86 0.000003 -0.00 179.85 360. D(C 62,C 63,C 58,C 59) 0.33 0.000000 0.00 0.33 361. D(H 76,C 70,C 69,H 75) 0.08 -0.000002 -0.00 0.08 362. D(H 76,C 70,C 69,C 74) -179.65 0.000002 -0.00 -179.65 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000007 0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.34 -0.000003 -0.00 0.34 365. D(H 77,C 71,C 70,H 76) 0.12 0.000002 -0.01 0.11 366. D(H 77,C 71,C 70,C 69) -179.87 0.000007 -0.01 -179.88 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000003 0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 0.000003 -0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.35 -0.000005 0.01 179.36 370. D(C 73,C 72,C 71,C 70) -0.50 -0.000000 0.00 -0.50 371. D(O 44,C 72,C 71,H 77) 0.48 0.000008 0.02 0.49 372. D(O 44,C 72,C 71,C 70) -179.37 0.000012 0.01 -179.37 373. D(C 73,C 72,O 44,P 29) 38.95 0.000015 0.04 39.00 374. D(C 71,C 72,O 44,P 29) -142.18 0.000001 0.04 -142.14 375. D(H 78,C 73,C 72,C 71) -179.00 0.000006 -0.01 -179.01 376. D(H 78,C 73,C 72,O 44) -0.20 -0.000009 -0.01 -0.22 377. D(C 74,C 73,C 72,C 71) 0.69 -0.000001 0.00 0.69 378. D(C 74,C 73,C 72,O 44) 179.49 -0.000016 -0.00 179.48 379. D(H 79,C 74,C 73,H 78) -0.39 0.000001 -0.01 -0.40 380. D(H 79,C 74,C 73,C 72) 179.92 0.000008 -0.02 179.90 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000007 0.01 179.34 382. D(C 69,C 74,C 73,C 72) -0.36 0.000000 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.14 -0.000002 0.02 -0.13 384. D(H 79,C 74,C 69,C 70) 179.58 -0.000006 0.02 179.60 385. D(C 73,C 74,C 69,H 75) -179.87 0.000006 0.00 -179.87 386. D(C 73,C 74,C 69,C 70) -0.14 0.000001 0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.059 %) Internal coordinates : 0.000 s ( 0.117 %) B/P matrices and projection : 0.037 s (45.012 %) Hessian update/contruction : 0.012 s (15.214 %) Making the step : 0.024 s (29.997 %) Converting the step to Cartesian: 0.003 s ( 4.158 %) Storing new data : 0.000 s ( 0.102 %) Checking convergence : 0.000 s ( 0.225 %) Final printing : 0.004 s ( 5.117 %) Total time : 0.081 s Time for energy+gradient : 1.855 s Time for complete geometry iter : 2.209 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.513916 -0.638690 -3.598345 C -0.344082 -0.648527 -2.238503 C 2.341856 -0.334487 -3.395785 C 1.779581 -1.991070 -0.998327 C -0.195338 -1.910172 -1.583347 C -0.617489 -2.118771 -0.152769 H -1.689223 -2.336095 -0.138108 H -0.464414 -1.212330 0.434422 H 2.446971 0.214812 -4.322341 C -0.754046 0.637185 -4.341457 H -1.755805 0.616477 -4.781673 H -0.057394 0.725927 -5.179297 H -0.671316 1.515028 -3.704053 C -0.620515 -1.856910 -4.475207 H -0.094869 -2.732675 -4.103631 H -0.250613 -1.634484 -5.475931 H -1.677029 -2.122693 -4.583267 C 1.678250 -2.887911 0.216760 C 0.197179 -3.259940 0.457706 H 2.279722 -3.786738 0.098665 H 2.054170 -2.337695 1.080372 H -0.296069 -2.810626 -2.183745 C 2.188765 -2.468584 -2.220368 C 2.440557 -1.676333 -3.381695 H 1.844348 -0.926649 -0.799813 H 2.209625 0.247242 -2.494116 H 2.632786 -2.207628 -4.306099 H 2.238017 -3.548786 -2.331155 Au -0.224911 1.058523 -1.058843 P 0.053486 2.834910 0.363642 C -0.070838 -3.401968 1.947119 C -0.150424 -4.565202 -0.253802 O -0.685841 -2.610211 2.615722 O 0.551161 -5.116062 -1.066667 O 0.520253 -4.495873 2.423809 O -1.362541 -4.983794 0.097085 C 0.370949 -4.728490 3.839391 H 0.912835 -5.646077 4.040610 H -0.682348 -4.837907 4.088771 H 0.793316 -3.897761 4.400788 C -1.823751 -6.195455 -0.536611 H -1.156719 -7.019305 -0.292058 H -1.858255 -6.062665 -1.615891 H -2.816490 -6.370117 -0.136661 O -0.434952 4.234278 -0.195922 O 1.575316 3.140032 0.780740 O -0.611943 2.667415 1.814409 C 4.262052 -0.018271 1.102310 C 4.264682 0.792485 -0.027242 C 3.361684 1.840809 -0.137736 C 2.463751 2.060564 0.893671 C 2.447614 1.271058 2.029940 C 3.357930 0.224641 2.127511 H 4.975019 -0.828048 1.189412 H 4.978992 0.615788 -0.821343 H 3.353477 2.496777 -0.999012 H 1.748037 1.488653 2.826793 H 3.365840 -0.390618 3.018651 C -4.241797 0.661765 2.123815 C -3.051459 -0.009726 2.371985 C -1.839175 0.657061 2.267025 C -1.845132 1.993379 1.909489 C -3.016786 2.685313 1.666637 C -4.223075 2.005319 1.775822 H -5.185714 0.139511 2.209158 H -3.054835 -1.055135 2.651782 H -0.905922 0.146451 2.468219 H -2.982479 3.737059 1.411118 H -5.150022 2.532689 1.591561 C -1.412312 7.758703 1.774470 C -2.144951 7.322513 0.678769 C -1.805792 6.140703 0.037472 C -0.729224 5.410074 0.508245 C 0.022887 5.828496 1.591148 C -0.333018 7.012382 2.224242 H -1.679308 8.680603 2.273971 H -2.984645 7.902945 0.319317 H -2.359632 5.780353 -0.819404 H 0.870062 5.251086 1.933657 H 0.245236 7.351469 3.074024 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.971160 -1.206949 -6.799887 1 C 6.0000 0 12.011 -0.650220 -1.225539 -4.230158 2 C 6.0000 0 12.011 4.425467 -0.632088 -6.417105 3 C 6.0000 0 12.011 3.362921 -3.762578 -1.886565 4 C 6.0000 0 12.011 -0.369134 -3.609702 -2.992092 5 C 6.0000 0 12.011 -1.166884 -4.003896 -0.288692 6 H 1.0000 0 1.008 -3.192170 -4.414580 -0.260986 7 H 1.0000 0 1.008 -0.877616 -2.290972 0.820938 8 H 1.0000 0 1.008 4.624106 0.405935 -8.168041 9 C 6.0000 0 12.011 -1.424940 1.204105 -8.204164 10 H 1.0000 0 1.008 -3.317990 1.164973 -9.036053 11 H 1.0000 0 1.008 -0.108458 1.371804 -9.787452 12 H 1.0000 0 1.008 -1.268604 2.862987 -6.999646 13 C 6.0000 0 12.011 -1.172603 -3.509051 -8.456915 14 H 1.0000 0 1.008 -0.179276 -5.164008 -7.754740 15 H 1.0000 0 1.008 -0.473589 -3.088726 -10.348010 16 H 1.0000 0 1.008 -3.169125 -4.011309 -8.661119 17 C 6.0000 0 12.011 3.171432 -5.457360 0.409617 18 C 6.0000 0 12.011 0.372615 -6.160394 0.864939 19 H 1.0000 0 1.008 4.308051 -7.155898 0.186450 20 H 1.0000 0 1.008 3.881819 -4.417603 2.041608 21 H 1.0000 0 1.008 -0.559489 -5.311314 -4.126680 22 C 6.0000 0 12.011 4.136166 -4.664947 -4.195888 23 C 6.0000 0 12.011 4.611985 -3.167809 -6.390478 24 H 1.0000 0 1.008 3.485312 -1.751112 -1.511427 25 H 1.0000 0 1.008 4.175587 0.467219 -4.713197 26 H 1.0000 0 1.008 4.975244 -4.171812 -8.137348 27 H 1.0000 0 1.008 4.229239 -6.706234 -4.405245 28 Au 79.0000 0 196.966 -0.425020 2.000318 -2.000923 29 P 15.0000 0 30.974 0.101074 5.357203 0.687184 30 C 6.0000 0 12.011 -0.133864 -6.428787 3.679521 31 C 6.0000 0 12.011 -0.284261 -8.626981 -0.479616 32 O 8.0000 0 15.999 -1.296052 -4.932583 4.942998 33 O 8.0000 0 15.999 1.041543 -9.667956 -2.015708 34 O 8.0000 0 15.999 0.983135 -8.495969 4.580335 35 O 8.0000 0 15.999 -2.574830 -9.418006 0.183465 36 C 6.0000 0 12.011 0.700992 -8.935551 7.255397 37 H 1.0000 0 1.008 1.725008 -10.669539 7.635646 38 H 1.0000 0 1.008 -1.289451 -9.142319 7.726658 39 H 1.0000 0 1.008 1.499150 -7.365701 8.316284 40 C 6.0000 0 12.011 -3.446390 -11.707713 -1.014048 41 H 1.0000 0 1.008 -2.185881 -13.264564 -0.551910 42 H 1.0000 0 1.008 -3.511593 -11.456776 -3.053591 43 H 1.0000 0 1.008 -5.322395 -12.037776 -0.258252 44 O 8.0000 0 15.999 -0.821941 8.001627 -0.370239 45 O 8.0000 0 15.999 2.976915 5.933800 1.475385 46 O 8.0000 0 15.999 -1.156405 5.040683 3.428735 47 C 6.0000 0 12.011 8.054111 -0.034526 2.083063 48 C 6.0000 0 12.011 8.059082 1.497580 -0.051480 49 C 6.0000 0 12.011 6.352663 3.478625 -0.260283 50 C 6.0000 0 12.011 4.655814 3.893901 1.688793 51 C 6.0000 0 12.011 4.625321 2.401951 3.836030 52 C 6.0000 0 12.011 6.345568 0.424509 4.020414 53 H 1.0000 0 1.008 9.401423 -1.564784 2.247663 54 H 1.0000 0 1.008 9.408932 1.163672 -1.552114 55 H 1.0000 0 1.008 6.337153 4.718224 -1.887859 56 H 1.0000 0 1.008 3.303311 2.813147 5.341865 57 H 1.0000 0 1.008 6.360516 -0.738162 5.704423 58 C 6.0000 0 12.011 -8.015834 1.250554 4.013429 59 C 6.0000 0 12.011 -5.766421 -0.018380 4.482402 60 C 6.0000 0 12.011 -3.475537 1.241665 4.284056 61 C 6.0000 0 12.011 -3.486794 3.766940 3.608412 62 C 6.0000 0 12.011 -5.700899 5.074506 3.149488 63 C 6.0000 0 12.011 -7.980456 3.789504 3.355817 64 H 1.0000 0 1.008 -9.799579 0.263638 4.174704 65 H 1.0000 0 1.008 -5.772802 -1.993917 5.011141 66 H 1.0000 0 1.008 -1.711944 0.276753 4.664258 67 H 1.0000 0 1.008 -5.636069 7.062018 2.666627 68 H 1.0000 0 1.008 -9.732132 4.786088 3.007614 69 C 6.0000 0 12.011 -2.668882 14.661825 3.353262 70 C 6.0000 0 12.011 -4.053371 13.837544 1.282688 71 C 6.0000 0 12.011 -3.412451 11.604246 0.070812 72 C 6.0000 0 12.011 -1.378033 10.223559 0.960444 73 C 6.0000 0 12.011 0.043250 11.014262 3.006834 74 C 6.0000 0 12.011 -0.629313 13.251482 4.203208 75 H 1.0000 0 1.008 -3.173433 16.403962 4.297182 76 H 1.0000 0 1.008 -5.640161 14.934403 0.603421 77 H 1.0000 0 1.008 -4.459059 10.923283 -1.548449 78 H 1.0000 0 1.008 1.644180 9.923114 3.654082 79 H 1.0000 0 1.008 0.463428 13.892263 5.809063 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370441520466 0.00000000 0.00000000 C 1 2 0 2.879062885964 78.93180111 0.00000000 C 2 1 3 2.801857006879 122.45061094 319.45566544 C 2 1 3 1.429371400761 118.29684422 266.76272801 C 5 2 1 1.506080251241 121.90131925 208.28347737 H 6 5 2 1.093645549503 108.35713075 83.81102071 H 6 5 2 1.090806870586 110.90953257 326.42446328 H 3 1 2 1.082258342361 95.14828222 208.57946319 C 1 2 3 1.495905736277 121.26099626 269.69720335 H 10 1 2 1.094413621312 109.30607223 245.00665693 H 10 1 2 1.093240398626 110.34380140 128.74854753 H 10 1 2 1.087996023607 112.63939837 5.94239635 C 1 2 3 1.504762304438 125.53392954 96.12640801 H 14 1 2 1.086893567735 114.76145299 331.33180922 H 14 1 2 1.089839672520 110.23091712 208.73190339 H 14 1 2 1.094778590838 108.80976589 92.11317321 C 4 2 1 1.513613818385 126.05044260 225.67056062 C 6 5 2 1.529258513388 109.46426946 205.74648335 H 18 4 2 1.087936954404 111.43036111 137.15924597 H 18 4 2 1.090815850620 108.27775714 256.02659848 H 5 2 1 1.086941411641 117.93003497 355.62542519 C 4 2 1 1.374348988748 89.91822004 356.35291685 C 3 1 2 1.345544778484 88.17352436 88.08616555 H 4 2 1 1.084710260795 69.88302708 117.55070598 H 3 1 2 1.081156826646 89.66836625 325.58703205 H 24 3 1 1.083396574570 119.54650752 95.27015112 H 23 4 2 1.086985427662 116.70490065 238.55423126 Au 2 1 3 2.078417597531 124.36037517 84.67145037 P 29 2 1 2.292709957281 174.54239745 216.28527891 C 19 6 5 1.519985286947 111.52829426 173.17128226 C 19 6 5 1.526689263178 109.30865539 294.61525266 O 31 19 6 1.205047401633 124.90888315 349.75305072 O 32 19 6 1.206821262885 124.87563296 104.38597357 O 31 19 6 1.331634714822 110.44224079 172.50485014 O 32 19 6 1.329499364348 110.71780953 287.29022686 C 35 31 19 1.442315690038 115.96848525 178.45729556 H 37 35 31 1.084479540091 105.47635964 180.20558183 H 37 35 31 1.087932726086 109.96322394 60.61907192 H 37 35 31 1.087966105221 110.06633880 299.86034676 C 36 32 19 1.443055008627 116.09449166 178.45767499 H 41 36 32 1.087872638646 109.94909720 60.84046700 H 41 36 32 1.087965399610 110.07704278 300.04532332 H 41 36 32 1.084434612790 105.41809160 180.40701185 O 30 29 2 1.584271617887 115.32771427 161.37150663 O 30 29 2 1.607182481180 115.02980259 42.38398571 O 30 29 2 1.604859588579 115.44562952 286.31103870 C 21 18 4 3.202335811794 127.47138947 331.23342934 C 48 21 18 1.390402373077 114.71340729 33.27675950 C 49 48 21 1.388019397022 120.25452320 81.74249503 C 50 49 48 1.385054266981 118.83670775 0.00000000 C 51 50 49 1.383722402839 121.90631247 0.36599414 C 48 21 18 1.388337393148 71.50573799 148.45350011 H 48 21 18 1.082427133430 84.99911249 272.43701890 H 49 48 21 1.082615922128 120.13034849 261.08134497 H 50 49 48 1.082662341848 121.72631738 178.97886425 H 52 51 50 1.082465485710 119.82433358 178.43331413 H 53 48 21 1.082929101219 120.23160942 72.88649061 C 47 30 29 4.158629473160 118.65307154 323.80940544 C 59 47 30 1.389025710595 59.89722375 97.35108425 C 60 59 47 1.387535145310 120.19163834 359.88797742 C 61 60 59 1.383334060050 118.68611255 359.85075588 C 62 61 60 1.382216717121 122.18430073 0.60914426 C 59 47 30 1.388015633145 60.18087867 277.15400396 H 59 47 30 1.082133216458 179.74141221 165.66009045 H 60 59 47 1.082209713214 120.69751606 179.70184785 H 61 60 59 1.082664260573 120.82548419 179.35631762 H 63 62 61 1.082883626084 120.05337379 178.58696432 H 64 59 47 1.082266979642 120.18586020 180.40384314 C 45 30 29 4.154425110258 130.87070957 160.19535660 C 70 45 30 1.388374369354 58.88935991 219.15661350 C 71 70 45 1.386710893925 120.24239131 0.23329007 C 72 71 70 1.383633995518 118.87999213 359.97554927 C 73 72 71 1.383266307823 121.98438575 359.50285386 C 70 45 30 1.387142837077 60.94164211 39.25785648 H 70 45 30 1.081982501709 178.99819428 210.67052817 H 71 70 45 1.082216671822 120.20298579 180.24702388 H 72 71 70 1.082048503116 121.65839884 180.12024011 H 74 73 72 1.080935675057 120.83813165 180.98699249 H 75 70 45 1.082352067320 120.11276296 179.70192574 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589759156235 0.00000000 0.00000000 C 1 2 0 5.440640376808 78.93180111 0.00000000 C 2 1 3 5.294742409409 122.45061094 319.45566544 C 2 1 3 2.701120491098 118.29684422 266.76272801 C 5 2 1 2.846079210553 121.90131925 208.28347737 H 6 5 2 2.066690576142 108.35713075 83.81102071 H 6 5 2 2.061326250407 110.90953257 326.42446328 H 3 1 2 2.045171873214 95.14828222 208.57946319 C 1 2 3 2.826852163725 121.26099626 269.69720335 H 10 1 2 2.068142021513 109.30607223 245.00665693 H 10 1 2 2.065924951942 110.34380140 128.74854753 H 10 1 2 2.056014519413 112.63939837 5.94239635 C 1 2 3 2.843588652036 125.53392954 96.12640801 H 14 1 2 2.053931179740 114.76145299 331.33180922 H 14 1 2 2.059498510946 110.23091712 208.73190339 H 14 1 2 2.068831713964 108.80976589 92.11317321 C 4 2 1 2.860315589266 126.05044260 225.67056062 C 6 5 2 2.889879778271 109.46426946 205.74648335 H 18 4 2 2.055902894795 111.43036111 137.15924597 H 18 4 2 2.061343220212 108.27775714 256.02659848 H 5 2 1 2.054021591619 117.93003497 355.62542519 C 4 2 1 2.597143201166 89.91822004 356.35291685 C 3 1 2 2.542711132263 88.17352436 88.08616555 H 4 2 1 2.049805327558 69.88302708 117.55070598 H 3 1 2 2.043090310180 89.66836625 325.58703205 H 24 3 1 2.047322820365 119.54650752 95.27015112 H 23 4 2 2.054104769844 116.70490065 238.55423126 Au 2 1 3 3.927640051256 124.36037517 84.67145037 P 29 2 1 4.332593923775 174.54239745 216.28527891 C 19 6 5 2.872355919919 111.52829426 173.17128226 C 19 6 5 2.885024599004 109.30865539 294.61525266 O 31 19 6 2.277209567480 124.90888315 349.75305072 O 32 19 6 2.280561679445 124.87563296 104.38597357 O 31 19 6 2.516424921435 110.44224079 172.50485014 O 32 19 6 2.512389693840 110.71780953 287.29022686 C 35 31 19 2.725581652829 115.96848525 178.45729556 H 37 35 31 2.049369328613 105.47635964 180.20558183 H 37 35 31 2.055894904433 109.96322394 60.61907192 H 37 35 31 2.055957981856 110.06633880 299.86034676 C 36 32 19 2.726978762489 116.09449166 178.45767499 H 41 36 32 2.055781355626 109.94909720 60.84046700 H 41 36 32 2.055956648446 110.07704278 300.04532332 H 41 36 32 2.049284428317 105.41809160 180.40701185 O 30 29 2 2.993839479550 115.32771427 161.37150663 O 30 29 2 3.037134736666 115.02980259 42.38398571 O 30 29 2 3.032745105812 115.44562952 286.31103870 C 21 18 4 6.051537673139 127.47138947 331.23342934 C 48 21 18 2.627479701070 114.71340729 33.27675950 C 49 48 21 2.622976528943 120.25452320 81.74249503 C 50 49 48 2.617373245214 118.83670775 0.00000000 C 51 50 49 2.614856386738 121.90631247 0.36599414 C 48 21 18 2.623577454532 71.50573799 148.45350011 H 48 21 18 2.045490842109 84.99911249 272.43701890 H 49 48 21 2.045847601044 120.13034849 261.08134497 H 50 49 48 2.045935321603 121.72631738 178.97886425 H 52 51 50 2.045563317414 119.82433358 178.43331413 H 53 48 21 2.046439423758 120.23160942 72.88649061 C 47 30 29 7.858670796725 118.65307154 323.80940544 C 59 47 30 2.624878186000 59.89722375 97.35108425 C 60 59 47 2.622061425827 120.19163834 359.88797742 C 61 60 59 2.614122525220 118.68611255 359.85075588 C 62 61 60 2.612011053087 122.18430073 0.60914426 C 59 47 30 2.622969416244 60.18087867 277.15400396 H 59 47 30 2.044935419525 179.74141221 165.66009045 H 60 59 47 2.045079977445 120.69751606 179.70184785 H 61 60 59 2.045938947468 120.82548419 179.35631762 H 63 62 61 2.046353488206 120.05337379 178.58696432 H 64 59 47 2.045188195309 120.18586020 180.40384314 C 45 30 29 7.850725702273 130.87070957 160.19535660 C 70 45 30 2.623647329435 58.88935991 219.15661350 C 71 70 45 2.620503816444 120.24239131 0.23329007 C 72 71 70 2.614689321113 118.87999213 359.97554927 C 73 72 71 2.613994492066 121.98438575 359.50285386 C 70 45 30 2.621320070706 60.94164211 39.25785648 H 70 45 30 2.044650609924 178.99819428 210.67052817 H 71 70 45 2.045093127307 120.20298579 180.24702388 H 72 71 70 2.044775334508 121.65839884 180.12024011 H 74 73 72 2.042672394242 120.83813165 180.98699249 H 75 70 45 2.045348987717 120.11276296 179.70192574 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.879 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430362328 Eh Current gradient norm .... 0.007038337 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045137195 0.000149416 0.000364531 0.001010761 0.001254100 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04513719 and components: 1. -0.02393558 2. 0.14751381 3. 0.04693285 4. -0.00827047 5. -0.00212284 6. -0.00752843 7. 0.03721840 8. -0.00206258 9. -0.10499180 10. 0.00066554 11. 0.00332819 12. 0.02727033 13. -0.00272247 14. 0.00376065 15. -0.00210095 16. 0.04914212 17. -0.04848760 18. -0.03260483 19. -0.00109023 20. -0.00116609 21. -0.00134434 22. 0.15495260 23. -0.16201811 24. 0.09522650 25. -0.00578273 26. -0.00621220 27. -0.00611051 28. -0.00154268 29. -0.00860760 30. 0.00643469 31. -0.00154951 32. -0.00074917 33. -0.00100225 34. 0.00187293 35. 0.00018735 36. -0.00373720 37. 0.00014052 38. 0.00000718 39. 0.00003858 40. 0.00001041 41. 0.00026587 42. 0.00007101 43. -0.00014841 44. -0.00017646 45. -0.00335189 46. -0.00092708 47. -0.00531118 48. -0.00037850 49. 0.00056408 50. 0.00155662 51. 0.00466321 52. -0.00043878 53. 0.00028652 54. 0.00000438 55. -0.00008514 56. -0.00008884 57. 0.00002563 58. 0.04101466 59. 0.00009624 60. -0.00024469 61. -0.00849273 62. -0.00002341 63. -0.00012672 64. -0.00210635 65. 0.00274569 66. -0.00013210 67. -0.00013230 68. 0.00041967 69. 0.00000210 70. -0.00077509 71. -0.00535961 72. -0.00121505 73. -0.00008672 74. -0.00003055 75. 0.00039984 76. 0.00054178 77. -0.00031479 78. 0.00262772 79. -0.00043206 80. 0.00080713 81. 0.00055339 82. -0.01077035 83. 0.00196310 84. -0.00001821 85. -0.00001491 86. 0.00047139 87. -0.00009213 88. -0.00503482 89. -0.00438690 90. -0.01344905 91. -0.02747114 92. -0.05293065 93. 0.08414370 94. -0.02090032 95. -0.00600435 96. -0.02408241 97. -0.08888090 98. -0.00787476 99. -0.00976043 100. -0.07638769 101. -0.03183245 102. -0.04242118 103. 0.07806930 104. 0.04294599 105. 0.00261117 106. -0.10702845 107. 0.00556554 108. -0.01901065 109. -0.02363485 110. -0.00661742 111. 0.00887040 112. -0.00077422 113. -0.00814397 114. 0.02721197 115. -0.01312304 116. -0.00469150 117. 0.00854559 118. -0.00602124 119. -0.00500969 120. 0.02117694 121. 0.01646309 122. 0.01547640 123. -0.00010997 124. 0.00443520 125. -0.06940685 126. 0.03440260 127. -0.01058650 128. 0.01640692 129. -0.11945102 130. 0.05848141 131. 0.04046844 132. 0.01283166 133. 0.03831021 134. -0.01602000 135. -0.02695546 136. 0.05012990 137. 0.02175732 138. -0.08046817 139. 0.00167822 140. 0.01244585 141. -0.00195724 142. 0.02431774 143. 0.00733503 144. -0.03498448 145. -0.00581710 146. 0.00009744 147. -0.00063602 148. 0.00070765 149. 0.00305490 150. 0.00243941 151. -0.00538827 152. 0.00064033 153. 0.00124438 154. -0.00023296 155. 0.00001869 156. 0.00002108 157. 0.00000373 158. 0.00006260 159. 0.00012969 160. -0.00010429 161. -0.00015371 162. -0.00034710 163. 0.00082877 164. -0.00022389 165. -0.00005391 166. 0.00951632 167. -0.01775360 168. -0.00647090 169. -0.00071754 170. 0.00083722 171. -0.00008447 172. -0.00028628 173. 0.00028472 174. 0.00001897 175. 0.00257720 176. -0.00244589 177. -0.00001619 178. -0.00034589 179. -0.00200976 180. 0.00252464 181. 0.00015095 182. -0.00016205 183. 0.00002173 184. 0.00043674 185. -0.00084814 186. 0.00044376 187. -0.00029338 188. -0.00045649 189. 0.00075012 190. -0.00131904 191. 0.00261770 192. -0.00129586 193. -0.00355805 194. 0.00305335 195. 0.00050276 196. 0.00133302 197. -0.00003917 198. -0.00126982 199. 0.00014039 200. 0.00108501 201. -0.00122923 202. 0.00003803 203. 0.00003115 204. -0.00006733 205. 0.00119856 206. -0.00000641 207. -0.00119680 208. 0.00085466 209. -0.00064080 210. -0.00021397 211. -0.00020861 212. 0.00065008 213. -0.00044698 214. 0.00004897 215. -0.00083036 216. 0.00070329 217. 0.00011490 218. -0.00017991 219. 0.00005342 220. 0.00040323 221. -0.00032744 222. -0.00008215 223. -0.00635727 224. 0.07994886 225. 0.02428935 226. -0.06201679 227. 0.28000952 228. -0.10154419 229. 0.33037553 230. -0.05117818 231. -0.18851875 232. 0.13698017 233. -0.22825023 234. 0.17671166 235. -0.15315654 236. -0.05218643 237. 0.02515084 238. -0.04408221 239. 0.03325506 240. 0.02088862 241. -0.01470391 242. 0.04789687 243. 0.06965383 244. -0.03249154 245. -0.01073458 246. -0.09307594 247. -0.12439117 248. 0.20066027 249. 0.19957864 250. -0.12547280 251. -0.08065486 252. -0.04843849 253. -0.13525946 254. -0.02842440 255. -0.05067416 256. -0.11524538 257. -0.02831242 258. -0.01055097 259. -0.04030121 260. -0.00017801 261. -0.01793946 262. -0.06064077 263. -0.16140627 264. 0.17512937 265. -0.19729881 266. 0.13923683 267. 0.04071734 268. 0.08117433 269. -0.01798588 270. 0.02247111 271. 0.16911534 272. -0.05038036 273. 0.22624355 274. 0.00674786 275. -0.00520430 276. -0.06487253 277. -0.03326755 278. -0.02498706 279. -0.04729114 280. -0.04257174 281. 0.04347252 282. 0.00763691 283. -0.03871776 284. 0.04732650 285. -0.05929660 286. 0.06596088 287. -0.06196286 288. -0.00548989 289. 0.06862714 290. 0.00560401 291. 0.00179349 292. -0.00215133 293. 0.00021536 294. 0.00018542 295. 0.00028506 296. 0.00003058 297. 0.00082994 298. 0.00038793 299. 0.00123981 300. 0.00300141 301. -0.01262594 302. 0.02964971 303. 0.00093140 304. 0.00462736 305. -0.01856708 306. 0.00006783 307. -0.01183582 308. -0.02118453 309. 0.00047936 310. 0.00283968 311. -0.00129815 312. 0.00106216 313. 0.00928273 314. 0.01105472 315. 0.00093148 316. 0.00270347 317. -0.01356867 318. -0.00545604 319. -0.00573665 320. 0.00237599 321. -0.03777703 322. -0.04546085 323. 0.00496154 324. -0.00306118 325. 0.00428681 326. -0.00373591 327. 0.00133749 328. 0.00202057 329. -0.00104862 330. -0.00036554 331. -0.00229211 332. -0.00466742 333. 0.00012607 334. -0.00224925 335. 0.00106985 336. 0.00110771 337. 0.00007960 338. 0.00011746 339. -0.00222237 340. -0.00123913 341. -0.00193734 342. -0.00095410 343. 0.00130408 344. 0.00105239 345. 0.00287084 346. 0.00261915 347. -0.00294627 348. -0.00448456 349. -0.00184222 350. -0.00051850 351. -0.00208578 352. -0.00027494 353. 0.00009322 354. -0.00014521 355. -0.00035874 356. -0.00059718 357. 0.00025423 358. 0.00021721 359. 0.00070947 360. 0.00067246 361. -0.00097570 362. 0.00016727 363. -0.00253424 364. -0.00139128 365. 0.00066782 366. 0.00221629 367. -0.00157589 368. -0.00002742 369. -0.00078078 370. 0.00141469 371. 0.00376972 372. 0.00596519 373. 0.00053575 374. -0.00401282 375. 0.00103962 376. -0.00378423 377. -0.00133833 378. -0.00616218 379. -0.00087274 380. 0.00150217 381. -0.00249697 382. -0.00012205 383. 0.00097588 384. -0.00016944 385. 0.00261516 386. 0.00146985 Lambda that maximizes along the TS mode: 0.00000467 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00029559 step = 0.00029559 In cycle 2: lambdaN = -0.00040559 step = 0.00011000 In cycle 3: lambdaN = -0.00040850 step = 0.00000291 In cycle 4: lambdaN = -0.00040851 step = 0.00000000 Lambda that minimizes along all other modes: -0.00040851 Calculated stepsize too large ( 0.2309 > 0.1000). Scaled with 0.4331. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0175001399 RMS(Int)= 0.3198058399 done Storing new coordinates .... done The predicted energy change is .... 0.023405572 Previously predicted energy change .... 0.017391205 Actually observed energy change .... -0.000058002 Ratio of predicted to observed change .... 0.003335124 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000580018 0.0000050000 NO RMS gradient 0.0004233790 0.0001000000 NO MAX gradient 0.0025284764 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0433103290 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0229 Max(Angles) 0.12 Max(Dihed) 1.46 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3704 0.000045 -0.0014 1.3690 2. B(C 4,C 1) 1.4294 -0.000814 0.0018 1.4312 3. B(C 5,C 4) 1.5061 0.000354 0.0005 1.5066 4. B(H 6,C 5) 1.0936 0.000098 -0.0000 1.0936 5. B(H 7,C 5) 1.0908 -0.000086 0.0000 1.0908 6. B(H 8,C 2) 1.0823 -0.000437 -0.0000 1.0822 7. B(C 9,C 0) 1.4959 0.000119 0.0003 1.4962 8. B(H 10,C 9) 1.0944 0.000035 -0.0001 1.0944 9. B(H 11,H 8) 2.6958 -0.001815 0.0229 2.7187 10. B(H 11,C 9) 1.0932 -0.000173 0.0000 1.0933 11. B(H 12,C 9) 1.0880 -0.000033 0.0001 1.0881 12. B(C 13,C 0) 1.5048 -0.000356 -0.0002 1.5046 13. B(H 14,C 13) 1.0869 0.000113 -0.0001 1.0868 14. B(H 15,C 13) 1.0898 -0.000008 0.0001 1.0900 15. B(H 16,C 13) 1.0948 -0.000016 0.0000 1.0948 16. B(C 17,C 3) 1.5136 -0.000731 0.0003 1.5139 17. B(C 18,C 17) 1.5460 -0.001547 -0.0000 1.5460 18. B(C 18,C 5) 1.5293 -0.000653 0.0001 1.5293 19. B(H 19,C 17) 1.0879 0.000006 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000111 -0.0000 1.0908 21. B(H 21,C 4) 1.0869 0.000075 0.0000 1.0870 22. B(C 22,C 3) 1.3743 -0.002528 0.0001 1.3745 23. B(C 23,C 22) 1.4282 0.002126 0.0006 1.4288 24. B(C 23,C 2) 1.3455 -0.001817 -0.0008 1.3447 25. B(H 24,C 3) 1.0847 0.000058 0.0001 1.0848 26. B(H 25,C 2) 1.0812 0.000060 0.0001 1.0812 27. B(H 26,C 23) 1.0834 0.000075 -0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000032 0.0000 1.0870 29. B(Au 28,C 1) 2.0784 0.000060 -0.0000 2.0784 30. B(P 29,Au 28) 2.2927 0.000160 0.0001 2.2928 31. B(C 30,C 18) 1.5200 -0.000051 -0.0000 1.5200 32. B(C 31,C 18) 1.5267 0.000016 0.0000 1.5267 33. B(O 32,C 30) 1.2050 0.000132 -0.0001 1.2050 34. B(O 33,C 31) 1.2068 -0.000025 0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000021 -0.0000 1.3316 36. B(O 35,C 31) 1.3295 0.000057 -0.0001 1.3294 37. B(C 36,O 34) 1.4423 -0.000011 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000001 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000001 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000000 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000001 0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000000 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000000 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000004 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000213 -0.0000 1.5842 46. B(O 45,P 29) 1.6072 0.000185 0.0001 1.6073 47. B(O 46,P 29) 1.6049 0.000096 -0.0000 1.6048 48. B(C 48,C 47) 1.3904 0.000007 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000006 0.0000 1.3880 50. B(C 50,C 49) 1.3851 -0.000062 0.0000 1.3851 51. B(C 50,O 45) 1.4026 -0.000048 0.0000 1.4026 52. B(C 51,C 50) 1.3837 -0.000004 -0.0000 1.3837 53. B(C 52,C 51) 1.3904 0.000024 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000001 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000002 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000012 0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000007 0.0000 1.0827 58. B(H 55,H 25) 2.9333 -0.000231 -0.0229 2.9104 59. B(H 56,C 51) 1.0825 0.000001 -0.0000 1.0824 60. B(H 57,C 52) 1.0829 -0.000009 -0.0000 1.0829 61. B(H 57,H 20) 3.0444 0.000103 0.0229 3.0673 62. B(C 59,C 58) 1.3890 -0.000011 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000047 -0.0000 1.3875 64. B(C 61,C 60) 1.3833 0.000184 -0.0001 1.3832 65. B(C 61,O 46) 1.4086 0.000077 -0.0001 1.4085 66. B(C 62,C 61) 1.3822 0.000029 -0.0000 1.3822 67. B(C 63,C 62) 1.3890 -0.000022 0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000032 0.0000 1.3881 69. B(H 64,C 58) 1.0821 -0.000000 0.0000 1.0821 70. B(H 65,C 59) 1.0822 -0.000030 -0.0000 1.0822 71. B(H 66,O 32) 2.7694 0.000028 0.0036 2.7730 72. B(H 66,C 60) 1.0827 0.000065 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000001 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000002 0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000023 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000061 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000042 -0.0000 1.3836 78. B(C 72,O 44) 1.4018 0.000102 -0.0000 1.4018 79. B(C 73,C 72) 1.3833 0.000047 -0.0000 1.3832 80. B(C 74,C 73) 1.3889 0.000074 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000048 -0.0000 1.3871 82. B(H 75,H 7) 10.1356 -0.000071 0.0007 10.1362 83. B(H 75,C 69) 1.0820 0.000104 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 -0.000001 0.0000 1.0822 85. B(H 77,C 71) 1.0820 -0.000003 0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000006 0.0000 1.0809 87. B(H 79,C 74) 1.0824 0.000009 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.26 0.000011 -0.01 121.25 89. A(C 9,C 0,C 13) 112.93 0.000169 -0.02 112.91 90. A(C 1,C 0,C 13) 125.53 -0.000232 0.11 125.65 91. A(C 4,C 1,Au 28) 117.31 0.000079 0.00 117.31 92. A(C 0,C 1,Au 28) 124.36 0.000600 -0.09 124.27 93. A(C 0,C 1,C 4) 118.30 -0.000638 0.09 118.38 94. A(H 8,C 2,H 25) 116.92 0.000344 0.04 116.96 95. A(C 23,C 2,H 25) 122.47 0.000045 0.03 122.50 96. A(H 8,C 2,C 23) 120.53 -0.000416 -0.01 120.52 97. A(C 17,C 3,C 22) 121.86 0.000628 -0.07 121.80 98. A(C 22,C 3,H 24) 119.07 -0.000194 0.01 119.08 99. A(C 17,C 3,H 24) 116.01 -0.000385 0.01 116.02 100. A(C 1,C 4,C 5) 121.90 -0.000248 -0.12 121.78 101. A(C 5,C 4,H 21) 112.58 0.000062 -0.08 112.50 102. A(C 1,C 4,H 21) 117.93 0.000071 -0.06 117.87 103. A(C 4,C 5,H 6) 108.36 -0.000313 -0.06 108.29 104. A(H 6,C 5,C 18) 111.62 -0.000329 -0.00 111.62 105. A(H 6,C 5,H 7) 107.18 -0.000035 0.01 107.20 106. A(C 4,C 5,C 18) 109.46 -0.000033 0.04 109.50 107. A(H 7,C 5,C 18) 109.30 0.000433 0.02 109.32 108. A(C 4,C 5,H 7) 110.91 0.000274 -0.01 110.90 109. A(H 10,C 9,H 11) 106.05 -0.000823 0.00 106.06 110. A(H 11,C 9,H 12) 109.57 0.000083 -0.02 109.55 111. A(C 0,C 9,H 10) 109.31 -0.000593 0.03 109.34 112. A(C 0,C 9,H 12) 112.64 -0.000005 -0.02 112.61 113. A(H 10,C 9,H 12) 108.69 -0.000063 -0.03 108.66 114. A(C 0,C 9,H 11) 110.34 0.001327 0.04 110.39 115. A(C 0,C 13,H 14) 114.76 0.000012 0.06 114.82 116. A(H 15,C 13,H 16) 106.65 -0.000049 -0.06 106.58 117. A(H 14,C 13,H 16) 107.75 0.000124 0.02 107.77 118. A(H 14,C 13,H 15) 108.31 0.000022 -0.00 108.31 119. A(C 0,C 13,H 15) 110.23 -0.000037 -0.04 110.19 120. A(C 0,C 13,H 16) 108.81 -0.000073 0.02 108.83 121. A(H 19,C 17,H 20) 108.19 -0.000230 0.02 108.21 122. A(C 3,C 17,H 20) 108.28 0.000123 -0.00 108.27 123. A(C 18,C 17,H 20) 109.16 0.000709 -0.00 109.15 124. A(C 3,C 17,H 19) 111.43 0.001252 -0.02 111.41 125. A(C 3,C 17,C 18) 109.38 -0.002148 0.03 109.41 126. A(C 18,C 17,H 19) 110.35 0.000321 -0.02 110.33 127. A(C 30,C 18,C 31) 109.67 -0.000395 -0.01 109.67 128. A(C 5,C 18,C 31) 109.31 0.000090 -0.01 109.30 129. A(C 5,C 18,C 17) 105.58 -0.000708 -0.02 105.56 130. A(C 17,C 18,C 30) 110.13 0.000054 0.02 110.15 131. A(C 5,C 18,C 30) 111.53 0.000644 0.03 111.56 132. A(C 17,C 18,C 31) 110.56 0.000323 -0.01 110.55 133. A(C 23,C 22,H 27) 117.41 0.000185 -0.02 117.39 134. A(C 3,C 22,H 27) 116.70 -0.000071 -0.05 116.65 135. A(C 3,C 22,C 23) 125.65 -0.000044 0.08 125.73 136. A(C 22,C 23,H 26) 116.94 -0.000025 -0.01 116.93 137. A(C 2,C 23,H 26) 119.55 -0.000279 0.03 119.57 138. A(C 2,C 23,C 22) 123.28 0.000403 0.01 123.30 139. A(C 1,Au 28,P 29) 174.54 -0.000190 0.06 174.60 140. A(O 45,P 29,O 46) 100.24 -0.000162 0.01 100.25 141. A(O 44,P 29,O 46) 106.48 0.000070 -0.02 106.46 142. A(Au 28,P 29,O 46) 115.45 -0.000277 0.03 115.47 143. A(O 44,P 29,O 45) 102.47 -0.000155 -0.00 102.47 144. A(Au 28,P 29,O 45) 115.03 0.000349 -0.00 115.03 145. A(Au 28,P 29,O 44) 115.33 0.000143 -0.01 115.32 146. A(O 32,C 30,O 34) 124.59 0.000033 -0.00 124.59 147. A(C 18,C 30,O 32) 124.91 -0.000034 0.01 124.92 148. A(C 18,C 30,O 34) 110.44 -0.000000 -0.01 110.43 149. A(O 33,C 31,O 35) 124.34 -0.000048 0.00 124.34 150. A(C 18,C 31,O 35) 110.72 0.000014 0.00 110.72 151. A(C 18,C 31,O 33) 124.88 0.000030 -0.00 124.87 152. A(C 30,O 34,C 36) 115.97 -0.000007 0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000010 0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.96 -0.000001 0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000002 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000000 0.00 109.54 158. A(H 37,C 36,H 39) 110.88 -0.000001 0.00 110.88 159. A(O 34,C 36,H 39) 110.07 0.000003 -0.00 110.06 160. A(H 42,C 40,H 43) 110.88 -0.000009 0.01 110.89 161. A(H 41,C 40,H 43) 110.88 0.000000 -0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000013 -0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000003 0.00 109.57 164. A(O 35,C 40,H 42) 110.08 0.000001 0.00 110.08 165. A(O 35,C 40,H 41) 109.95 -0.000002 -0.00 109.95 166. A(P 29,O 44,C 72) 128.92 0.000245 -0.04 128.88 167. A(P 29,O 45,C 50) 118.33 0.000220 -0.06 118.27 168. A(P 29,O 46,C 61) 118.29 -0.000046 -0.00 118.29 169. A(C 52,C 47,H 53) 120.03 0.000005 -0.00 120.02 170. A(C 48,C 47,H 53) 120.02 0.000004 0.00 120.03 171. A(C 48,C 47,C 52) 119.94 -0.000010 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000012 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000003 -0.00 120.13 174. A(C 47,C 48,C 49) 120.25 -0.000008 -0.00 120.25 175. A(C 50,C 49,H 55) 119.43 -0.000083 0.00 119.43 176. A(C 48,C 49,H 55) 121.73 0.000064 -0.00 121.72 177. A(C 48,C 49,C 50) 118.84 0.000018 0.00 118.84 178. A(C 49,C 50,C 51) 121.91 0.000014 -0.01 121.90 179. A(O 45,C 50,C 51) 119.86 0.000155 -0.01 119.85 180. A(O 45,C 50,C 49) 118.22 -0.000169 0.02 118.23 181. A(C 52,C 51,H 56) 121.52 0.000012 0.00 121.52 182. A(C 50,C 51,H 56) 119.82 0.000008 -0.01 119.82 183. A(C 50,C 51,C 52) 118.65 -0.000019 0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000016 0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000021 -0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000005 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000007 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000007 0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000014 0.00 120.08 190. A(C 60,C 59,H 65) 119.11 -0.000007 -0.03 119.08 191. A(C 58,C 59,H 65) 120.70 -0.000022 0.04 120.74 192. A(C 58,C 59,C 60) 120.19 0.000029 -0.01 120.18 193. A(C 61,C 60,H 66) 120.49 0.000085 -0.02 120.47 194. A(C 59,C 60,H 66) 120.83 -0.000044 0.00 120.83 195. A(C 59,C 60,C 61) 118.69 -0.000041 0.01 118.70 196. A(C 60,C 61,C 62) 122.18 -0.000058 0.00 122.19 197. A(O 46,C 61,C 62) 119.39 -0.000202 0.02 119.40 198. A(O 46,C 61,C 60) 118.42 0.000260 -0.02 118.40 199. A(C 63,C 62,H 67) 121.43 -0.000025 0.00 121.44 200. A(C 61,C 62,H 67) 120.05 -0.000024 0.00 120.06 201. A(C 61,C 62,C 63) 118.51 0.000049 -0.01 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000005 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000002 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000007 0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000031 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000014 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000046 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000023 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000009 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000014 -0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000036 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000021 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000015 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000061 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000061 -0.01 122.19 216. A(O 44,C 72,C 71) 115.81 -0.000001 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000025 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000010 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000015 -0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000022 -0.00 120.67 221. A(C 73,C 74,H 79) 119.21 -0.000014 0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000008 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -5.63 -0.000752 0.04 -5.59 224. D(Au 28,C 1,C 0,C 13) -179.20 -0.000150 -0.35 -179.55 225. D(C 4,C 1,C 0,C 13) 2.89 -0.001498 -0.31 2.58 226. D(C 4,C 1,C 0,C 9) 176.46 -0.002099 0.08 176.54 227. D(C 5,C 4,C 1,Au 28) 30.23 0.000120 0.81 31.04 0.28 228. D(H 21,C 4,C 1,Au 28) 177.57 -0.000085 0.24 177.81 229. D(C 5,C 4,C 1,C 0) -151.72 0.001384 0.77 -150.95 0.33 230. D(H 21,C 4,C 1,C 0) -4.37 0.001179 0.20 -4.17 231. D(H 6,C 5,C 4,C 1) 83.81 -0.000313 -0.40 83.42 232. D(H 7,C 5,C 4,H 21) 177.51 -0.000055 0.16 177.67 233. D(H 7,C 5,C 4,C 1) -33.58 -0.000240 -0.37 -33.95 234. D(H 6,C 5,C 4,H 21) -65.10 -0.000128 0.14 -64.96 235. D(C 18,C 5,C 4,C 1) -154.25 -0.000932 -0.41 -154.67 236. D(H 10,C 9,C 0,C 13) 59.33 0.000003 0.37 59.70 237. D(H 10,C 9,C 0,C 1) -114.99 0.000558 0.01 -114.98 238. D(H 11,C 9,C 0,C 13) -56.93 0.000586 0.32 -56.61 239. D(H 11,C 9,C 0,C 1) 128.75 0.001141 -0.03 128.71 240. D(H 12,C 9,C 0,C 1) 5.94 0.000061 -0.02 5.92 241. D(H 16,C 13,C 0,C 1) 92.11 -0.000149 1.46 93.57 242. D(H 14,C 13,C 0,C 9) 157.30 0.000302 1.03 158.33 243. D(H 15,C 13,C 0,C 9) 34.70 0.000293 1.02 35.71 244. D(H 14,C 13,C 0,C 1) -28.67 -0.000263 1.38 -27.29 245. D(H 15,C 13,C 0,C 1) -151.27 -0.000272 1.37 -149.90 246. D(H 20,C 17,C 3,C 22) 139.26 0.000693 0.11 139.37 247. D(C 18,C 17,C 3,C 22) -101.89 0.000392 0.12 -101.77 248. D(C 18,C 17,C 3,H 24) 98.09 0.000286 0.27 98.36 249. D(H 19,C 17,C 3,H 24) -139.63 0.000049 0.25 -139.38 250. D(H 19,C 17,C 3,C 22) 20.40 0.000155 0.10 20.50 251. D(C 17,C 18,C 5,H 6) 173.52 -0.000016 -0.09 173.43 252. D(C 17,C 18,C 5,H 7) -68.09 0.000017 -0.06 -68.15 253. D(C 17,C 18,C 5,C 4) 53.57 0.000607 -0.03 53.53 254. D(C 30,C 18,C 5,H 7) 51.52 -0.000001 -0.03 51.48 255. D(C 30,C 18,C 17,H 20) -28.31 -0.000060 -0.04 -28.35 256. D(C 30,C 18,C 5,C 4) 173.17 0.000589 -0.01 173.16 257. D(C 30,C 18,C 17,C 3) -146.62 0.000630 -0.05 -146.67 258. D(C 30,C 18,C 17,H 19) 90.45 0.000286 -0.03 90.42 259. D(C 5,C 18,C 17,H 20) 92.21 0.000321 -0.00 92.21 260. D(C 5,C 18,C 17,H 19) -149.02 0.000666 0.00 -149.01 261. D(C 5,C 18,C 17,C 3) -26.09 0.001010 -0.01 -26.11 262. D(C 30,C 18,C 5,H 6) -66.87 -0.000034 -0.06 -66.93 263. D(H 27,C 22,C 3,H 24) 171.78 0.000547 0.05 171.82 264. D(H 27,C 22,C 3,C 17) 12.34 0.000468 0.20 12.55 265. D(C 23,C 22,C 3,H 24) -13.97 0.001411 0.15 -13.82 266. D(C 23,C 22,C 3,C 17) -173.41 0.001333 0.31 -173.10 267. D(H 26,C 23,C 22,H 27) 1.94 -0.000043 0.20 2.14 268. D(H 26,C 23,C 22,C 3) -172.27 -0.000900 0.09 -172.18 269. D(C 2,C 23,C 22,H 27) 176.39 0.001125 0.44 176.83 270. D(C 2,C 23,C 22,C 3) 2.18 0.000269 0.33 2.51 271. D(H 26,C 23,C 2,H 25) -176.29 -0.000159 -0.10 -176.39 272. D(H 26,C 23,C 2,H 8) 0.37 -0.000712 0.17 0.54 273. D(C 22,C 23,C 2,H 25) 9.40 -0.001370 -0.34 9.06 274. D(C 22,C 23,C 2,H 8) -173.95 -0.001924 -0.08 -174.02 275. D(P 29,Au 28,C 1,C 4) 34.21 0.000365 0.62 34.83 276. D(P 29,Au 28,C 1,C 0) -143.71 -0.000956 0.65 -143.06 277. D(O 46,P 29,Au 28,C 1) -73.69 -0.000119 -0.66 -74.35 278. D(O 45,P 29,Au 28,C 1) 42.38 -0.000279 -0.63 41.75 279. D(O 44,P 29,Au 28,C 1) 161.37 -0.000097 -0.64 160.73 280. D(O 34,C 30,C 18,C 17) -70.62 -0.000224 0.03 -70.59 281. D(O 34,C 30,C 18,C 5) 172.50 0.000224 0.03 172.53 282. D(O 32,C 30,C 18,C 31) -131.48 -0.000064 0.04 -131.44 283. D(O 32,C 30,C 18,C 17) 106.63 -0.000243 0.05 106.68 284. D(O 32,C 30,C 18,C 5) -10.25 0.000206 0.05 -10.20 285. D(O 33,C 31,C 18,C 5) 104.39 -0.000394 -0.01 104.37 286. D(O 35,C 31,C 18,C 17) 171.48 0.000302 0.02 171.50 287. D(O 35,C 31,C 18,C 5) -72.71 -0.000319 -0.02 -72.73 288. D(O 33,C 31,C 18,C 30) -133.05 0.000211 0.02 -133.04 289. D(O 33,C 31,C 18,C 17) -11.42 0.000227 0.03 -11.40 290. D(C 36,O 34,C 30,C 18) 178.46 -0.000017 0.02 178.47 291. D(C 36,O 34,C 30,O 32) 1.20 0.000004 -0.00 1.19 292. D(C 40,O 35,C 31,O 33) 1.34 0.000041 0.01 1.35 293. D(C 40,O 35,C 31,C 18) 178.46 -0.000031 0.02 178.47 294. D(H 39,C 36,O 34,C 30) -60.14 0.000000 -0.00 -60.14 295. D(H 38,C 36,O 34,C 30) 60.62 0.000002 -0.00 60.62 296. D(H 37,C 36,O 34,C 30) -179.79 0.000002 -0.00 -179.80 297. D(H 43,C 40,O 35,C 31) -179.59 0.000004 0.01 -179.59 298. D(H 42,C 40,O 35,C 31) -59.95 0.000002 0.01 -59.94 299. D(H 41,C 40,O 35,C 31) 60.84 -0.000002 0.01 60.85 300. D(C 72,O 44,P 29,O 46) 32.14 0.000037 -0.10 32.04 301. D(C 72,O 44,P 29,O 45) -72.66 0.000247 -0.10 -72.75 302. D(C 72,O 44,P 29,Au 28) 161.61 -0.000167 -0.09 161.52 303. D(C 50,O 45,P 29,O 46) 91.66 0.000164 -0.28 91.38 304. D(C 50,O 45,P 29,O 44) -158.76 0.000148 -0.30 -159.06 305. D(C 50,O 45,P 29,Au 28) -32.83 0.000428 -0.32 -33.15 306. D(C 61,O 46,P 29,O 45) -160.74 -0.000248 0.22 -160.52 307. D(C 61,O 46,P 29,O 44) 92.86 -0.000042 0.23 93.09 308. D(C 61,O 46,P 29,Au 28) -36.54 -0.000081 0.24 -36.30 309. D(H 54,C 48,C 47,H 53) 0.01 -0.000020 -0.01 -0.00 310. D(H 54,C 48,C 47,C 52) 179.01 -0.000030 -0.01 179.00 311. D(C 49,C 48,C 47,H 53) -179.33 -0.000026 0.00 -179.33 312. D(C 49,C 48,C 47,C 52) -0.33 -0.000037 -0.00 -0.33 313. D(H 55,C 49,C 48,H 54) -0.36 -0.000068 0.01 -0.35 314. D(H 55,C 49,C 48,C 47) 178.98 -0.000061 0.00 178.98 315. D(C 50,C 49,C 48,H 54) -179.36 0.000016 0.01 -179.35 316. D(C 50,C 49,C 48,C 47) -0.02 0.000022 -0.00 -0.02 317. D(C 51,C 50,C 49,H 55) -178.66 0.000114 -0.00 -178.66 318. D(C 51,C 50,C 49,C 48) 0.37 0.000034 0.00 0.37 319. D(O 45,C 50,C 49,H 55) -0.30 0.000108 -0.00 -0.30 320. D(O 45,C 50,C 49,C 48) 178.72 0.000028 -0.00 178.72 321. D(C 51,C 50,O 45,P 29) -79.24 0.000505 -0.29 -79.53 322. D(C 49,C 50,O 45,P 29) 102.37 0.000513 -0.29 102.08 323. D(H 56,C 51,C 50,C 49) 178.43 -0.000009 0.02 178.45 324. D(H 56,C 51,C 50,O 45) 0.10 0.000002 0.02 0.12 325. D(C 52,C 51,C 50,C 49) -0.35 -0.000073 0.00 -0.35 326. D(C 52,C 51,C 50,O 45) -178.68 -0.000062 0.00 -178.68 327. D(H 57,C 52,C 51,H 56) 0.27 0.000004 -0.02 0.24 328. D(H 57,C 52,C 51,C 50) 179.03 0.000069 -0.01 179.02 329. D(C 47,C 52,C 51,H 56) -178.77 -0.000008 -0.02 -178.80 330. D(C 47,C 52,C 51,C 50) -0.01 0.000057 -0.01 -0.02 331. D(H 57,C 52,C 47,H 53) 0.31 -0.000026 0.00 0.32 332. D(H 57,C 52,C 47,C 48) -178.69 -0.000016 0.01 -178.68 333. D(C 51,C 52,C 47,H 53) 179.35 -0.000014 0.00 179.35 334. D(C 51,C 52,C 47,C 48) 0.35 -0.000003 0.01 0.35 335. D(H 65,C 59,C 58,H 64) -0.02 0.000004 0.04 0.02 336. D(H 65,C 59,C 58,C 63) 179.50 0.000007 0.05 179.56 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000000 -0.00 -179.84 338. D(C 60,C 59,C 58,C 63) -0.31 0.000003 0.01 -0.30 339. D(H 66,C 60,C 59,H 65) -0.46 0.000004 -0.02 -0.48 340. D(H 66,C 60,C 59,C 58) 179.36 0.000008 0.02 179.37 341. D(C 61,C 60,C 59,H 65) -179.97 -0.000006 -0.05 -180.01 342. D(C 61,C 60,C 59,C 58) -0.15 -0.000002 -0.01 -0.16 343. D(C 62,C 61,C 60,H 66) -178.90 -0.000009 -0.03 -178.93 344. D(C 62,C 61,C 60,C 59) 0.61 0.000000 -0.01 0.60 345. D(O 46,C 61,C 60,H 66) 0.02 -0.000011 -0.01 0.01 346. D(O 46,C 61,C 60,C 59) 179.53 -0.000002 0.01 179.54 347. D(C 62,C 61,O 46,P 29) -83.10 -0.000041 -0.00 -83.10 348. D(C 60,C 61,O 46,P 29) 97.95 -0.000041 -0.02 97.93 349. D(C 63,C 62,C 61,O 46) -179.50 -0.000002 -0.00 -179.50 350. D(H 67,C 62,C 61,C 60) 178.59 0.000002 0.02 178.60 351. D(H 67,C 62,C 61,O 46) -0.32 -0.000001 -0.01 -0.33 352. D(C 63,C 62,C 61,C 60) -0.59 0.000000 0.02 -0.57 353. D(H 68,C 63,C 62,H 67) 0.68 -0.000001 -0.00 0.68 354. D(H 68,C 63,C 62,C 61) 179.84 0.000001 -0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.05 -0.000001 -0.01 -179.07 356. D(C 58,C 63,C 62,C 61) 0.11 0.000001 -0.01 0.10 357. D(H 68,C 63,C 58,H 64) 0.13 0.000001 0.00 0.13 358. D(H 68,C 63,C 58,C 59) -179.40 -0.000002 -0.01 -179.41 359. D(C 62,C 63,C 58,H 64) 179.85 0.000002 0.01 179.87 360. D(C 62,C 63,C 58,C 59) 0.33 -0.000002 -0.00 0.33 361. D(H 76,C 70,C 69,H 75) 0.08 -0.000003 0.01 0.08 362. D(H 76,C 70,C 69,C 74) -179.65 0.000002 0.01 -179.64 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000011 0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.34 -0.000006 0.00 0.34 365. D(H 77,C 71,C 70,H 76) 0.11 0.000001 0.00 0.11 366. D(H 77,C 71,C 70,C 69) -179.88 0.000009 0.01 -179.87 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000006 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 0.000002 0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.36 -0.000004 -0.01 179.35 370. D(C 73,C 72,C 71,C 70) -0.50 0.000003 -0.01 -0.50 371. D(O 44,C 72,C 71,H 77) 0.49 0.000023 -0.01 0.49 372. D(O 44,C 72,C 71,C 70) -179.36 0.000030 -0.00 -179.37 373. D(C 73,C 72,O 44,P 29) 39.00 0.000019 0.19 39.19 374. D(C 71,C 72,O 44,P 29) -142.14 -0.000010 0.19 -141.95 375. D(H 78,C 73,C 72,C 71) -179.01 0.000004 0.01 -179.00 376. D(H 78,C 73,C 72,O 44) -0.22 -0.000026 0.00 -0.21 377. D(C 74,C 73,C 72,C 71) 0.69 -0.000004 0.01 0.69 378. D(C 74,C 73,C 72,O 44) 179.48 -0.000033 0.00 179.48 379. D(H 79,C 74,C 73,H 78) -0.40 -0.000005 0.01 -0.40 380. D(H 79,C 74,C 73,C 72) 179.90 0.000002 0.01 179.91 381. D(C 69,C 74,C 73,H 78) 179.34 -0.000008 -0.00 179.34 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000001 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 0.000007 -0.01 -0.14 384. D(H 79,C 74,C 69,C 70) 179.60 0.000002 -0.02 179.59 385. D(C 73,C 74,C 69,H 75) -179.87 0.000010 -0.00 -179.87 386. D(C 73,C 74,C 69,C 70) -0.14 0.000005 -0.01 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.060 %) Internal coordinates : 0.000 s ( 0.113 %) B/P matrices and projection : 0.036 s (46.436 %) Hessian update/contruction : 0.010 s (12.845 %) Making the step : 0.024 s (31.561 %) Converting the step to Cartesian: 0.003 s ( 4.430 %) Storing new data : 0.000 s ( 0.099 %) Checking convergence : 0.000 s ( 0.224 %) Final printing : 0.003 s ( 4.228 %) Total time : 0.077 s Time for energy+gradient : 1.890 s Time for complete geometry iter : 2.237 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.517888 -0.636108 -3.598468 C -0.344263 -0.647559 -2.240639 C 2.350230 -0.336144 -3.390243 C 1.770609 -1.988120 -0.991021 C -0.190347 -1.910115 -1.584651 C -0.623674 -2.120217 -0.157166 H -1.695178 -2.338966 -0.151222 H -0.476440 -1.213770 0.431357 H 2.459928 0.210962 -4.317610 C -0.760571 0.641203 -4.338651 H -1.763503 0.621788 -4.776106 H -0.066008 0.732407 -5.178071 H -0.676390 1.517683 -3.699451 C -0.618357 -1.851529 -4.479651 H -0.105588 -2.732334 -4.102263 H -0.230164 -1.628776 -5.473490 H -1.674743 -2.109056 -4.607289 C 1.669671 -2.884181 0.225062 C 0.188597 -3.260173 0.458440 H 2.274700 -3.781002 0.109958 H 2.040332 -2.332127 1.089817 H -0.287753 -2.810343 -2.185971 C 2.183041 -2.467226 -2.211541 C 2.440289 -1.677699 -3.374276 H 1.834475 -0.923327 -0.793835 H 2.216126 0.247449 -2.490100 H 2.632946 -2.211634 -4.297047 H 2.232091 -3.547706 -2.319966 Au -0.223969 1.059477 -1.060982 P 0.057058 2.837762 0.358934 C -0.088441 -3.403675 1.946020 C -0.151997 -4.566095 -0.255317 O -0.709955 -2.614071 2.611141 O 0.555685 -5.115382 -1.063981 O 0.502528 -4.496310 2.425743 O -1.365183 -4.987398 0.088334 C 0.344711 -4.730374 3.840175 H 0.887719 -5.646674 4.044215 H -0.709877 -4.842778 4.082672 H 0.761247 -3.898940 4.404864 C -1.819907 -6.200184 -0.547917 H -1.152609 -7.022530 -0.299053 H -1.848053 -6.067717 -1.627420 H -2.814659 -6.376862 -0.153928 O -0.435221 4.235949 -0.200381 O 1.579876 3.145825 0.770845 O -0.603320 2.670822 1.812038 C 4.265437 -0.012458 1.103070 C 4.262258 0.788859 -0.033184 C 3.359639 1.837136 -0.147085 C 2.467926 2.066438 0.887623 C 2.457713 1.286441 2.030497 C 3.367598 0.239953 2.131492 H 4.978076 -0.822222 1.192805 H 4.971848 0.604928 -0.829889 H 3.347044 2.485951 -1.013734 H 1.762757 1.511232 2.829370 H 3.380235 -0.367862 3.027640 C -4.221675 0.646988 2.136403 C -3.027138 -0.017746 2.382612 C -1.818825 0.655353 2.272741 C -1.832788 1.990810 1.912279 C -3.008713 2.675992 1.670987 C -4.211052 1.989845 1.785276 H -5.162609 0.119980 2.225492 H -3.023440 -1.062681 2.664032 H -0.882235 0.150122 2.472084 H -2.980673 3.727269 1.412770 H -5.141300 2.511842 1.602345 C -1.415785 7.759173 1.770900 C -2.152025 7.319207 0.679128 C -1.811729 6.137875 0.037494 C -0.730406 5.411512 0.503963 C 0.025361 5.833805 1.582816 C -0.331707 7.017147 2.216328 H -1.683694 8.680720 2.270666 H -2.995382 7.896351 0.322971 H -2.368249 5.774734 -0.816466 H 0.876236 5.259773 1.921818 H 0.249497 7.359308 3.062849 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.978666 -1.202070 -6.800119 1 C 6.0000 0 12.011 -0.650564 -1.223709 -4.234193 2 C 6.0000 0 12.011 4.441292 -0.635220 -6.406631 3 C 6.0000 0 12.011 3.345966 -3.757003 -1.872759 4 C 6.0000 0 12.011 -0.359704 -3.609595 -2.994556 5 C 6.0000 0 12.011 -1.178572 -4.006629 -0.297001 6 H 1.0000 0 1.008 -3.203422 -4.420006 -0.285768 7 H 1.0000 0 1.008 -0.900341 -2.293693 0.815146 8 H 1.0000 0 1.008 4.648590 0.398660 -8.159101 9 C 6.0000 0 12.011 -1.437271 1.211698 -8.198862 10 H 1.0000 0 1.008 -3.332537 1.175009 -9.025532 11 H 1.0000 0 1.008 -0.124738 1.384049 -9.785136 12 H 1.0000 0 1.008 -1.278192 2.868006 -6.990949 13 C 6.0000 0 12.011 -1.168526 -3.498884 -8.465314 14 H 1.0000 0 1.008 -0.199532 -5.163364 -7.752154 15 H 1.0000 0 1.008 -0.434947 -3.077941 -10.343397 16 H 1.0000 0 1.008 -3.164805 -3.985537 -8.706515 17 C 6.0000 0 12.011 3.155222 -5.450312 0.425305 18 C 6.0000 0 12.011 0.356397 -6.160833 0.866325 19 H 1.0000 0 1.008 4.298560 -7.145059 0.207790 20 H 1.0000 0 1.008 3.855668 -4.407082 2.059455 21 H 1.0000 0 1.008 -0.543774 -5.310778 -4.130887 22 C 6.0000 0 12.011 4.125350 -4.662382 -4.179207 23 C 6.0000 0 12.011 4.611479 -3.170391 -6.376458 24 H 1.0000 0 1.008 3.466656 -1.744835 -1.500131 25 H 1.0000 0 1.008 4.187871 0.467610 -4.705608 26 H 1.0000 0 1.008 4.975547 -4.179383 -8.120241 27 H 1.0000 0 1.008 4.218041 -6.704193 -4.384101 28 Au 79.0000 0 196.966 -0.423239 2.002121 -2.004965 29 P 15.0000 0 30.974 0.107823 5.362592 0.678288 30 C 6.0000 0 12.011 -0.167129 -6.432013 3.677445 31 C 6.0000 0 12.011 -0.287233 -8.628669 -0.482478 32 O 8.0000 0 15.999 -1.341621 -4.939877 4.934341 33 O 8.0000 0 15.999 1.050092 -9.666672 -2.010633 34 O 8.0000 0 15.999 0.949640 -8.496794 4.583989 35 O 8.0000 0 15.999 -2.579822 -9.424815 0.166928 36 C 6.0000 0 12.011 0.651409 -8.939112 7.256879 37 H 1.0000 0 1.008 1.677546 -10.670668 7.642460 38 H 1.0000 0 1.008 -1.341473 -9.151525 7.715132 39 H 1.0000 0 1.008 1.438548 -7.367928 8.323986 40 C 6.0000 0 12.011 -3.439126 -11.716649 -1.035412 41 H 1.0000 0 1.008 -2.178116 -13.270659 -0.565128 42 H 1.0000 0 1.008 -3.492314 -11.466323 -3.075379 43 H 1.0000 0 1.008 -5.318935 -12.050522 -0.290883 44 O 8.0000 0 15.999 -0.822448 8.004784 -0.378666 45 O 8.0000 0 15.999 2.985533 5.944749 1.456686 46 O 8.0000 0 15.999 -1.140109 5.047122 3.424256 47 C 6.0000 0 12.011 8.060508 -0.023543 2.084501 48 C 6.0000 0 12.011 8.054499 1.490727 -0.062709 49 C 6.0000 0 12.011 6.348797 3.471683 -0.277951 50 C 6.0000 0 12.011 4.663703 3.905002 1.677364 51 C 6.0000 0 12.011 4.644404 2.431021 3.837082 52 C 6.0000 0 12.011 6.363837 0.453445 4.027937 53 H 1.0000 0 1.008 9.407201 -1.553775 2.254074 54 H 1.0000 0 1.008 9.395430 1.143148 -1.568263 55 H 1.0000 0 1.008 6.324996 4.697766 -1.915679 56 H 1.0000 0 1.008 3.331128 2.855815 5.346735 57 H 1.0000 0 1.008 6.387719 -0.695158 5.721411 58 C 6.0000 0 12.011 -7.977810 1.222630 4.037217 59 C 6.0000 0 12.011 -5.720462 -0.033535 4.502484 60 C 6.0000 0 12.011 -3.437080 1.238438 4.294859 61 C 6.0000 0 12.011 -3.463467 3.762085 3.613684 62 C 6.0000 0 12.011 -5.685643 5.056891 3.157707 63 C 6.0000 0 12.011 -7.957736 3.760262 3.373684 64 H 1.0000 0 1.008 -9.755916 0.226730 4.205571 65 H 1.0000 0 1.008 -5.713474 -2.008175 5.034291 66 H 1.0000 0 1.008 -1.667183 0.283690 4.671561 67 H 1.0000 0 1.008 -5.632655 7.043518 2.669749 68 H 1.0000 0 1.008 -9.715650 4.746694 3.027993 69 C 6.0000 0 12.011 -2.675447 14.662712 3.346516 70 C 6.0000 0 12.011 -4.066738 13.831296 1.283366 71 C 6.0000 0 12.011 -3.423672 11.598902 0.070853 72 C 6.0000 0 12.011 -1.380268 10.226275 0.952353 73 C 6.0000 0 12.011 0.047925 11.024294 2.991088 74 C 6.0000 0 12.011 -0.626836 13.260487 4.188254 75 H 1.0000 0 1.008 -3.181721 16.404184 4.290938 76 H 1.0000 0 1.008 -5.660451 14.921941 0.610327 77 H 1.0000 0 1.008 -4.475342 10.912665 -1.542897 78 H 1.0000 0 1.008 1.655845 9.939530 3.631709 79 H 1.0000 0 1.008 0.471481 13.907077 5.787946 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.368932929846 0.00000000 0.00000000 C 1 2 0 2.891269368396 78.67447651 0.00000000 C 2 1 3 2.798452075544 122.87270964 319.42868904 C 2 1 3 1.431104188702 118.40370361 266.99303680 C 5 2 1 1.506527961278 121.76452104 208.99675441 H 6 5 2 1.093621439796 108.35243843 83.44151230 H 6 5 2 1.090725966793 110.88756127 326.06157014 H 3 1 2 1.082297751698 95.23728246 208.36531586 C 1 2 3 1.496091356384 121.22812879 269.57955559 H 10 1 2 1.094355719188 109.34655970 245.01155391 H 10 1 2 1.093325942978 110.36627123 128.70054494 H 10 1 2 1.088063038023 112.61568130 5.92209131 C 1 2 3 1.504602189937 125.63507167 95.60317527 H 14 1 2 1.086817246777 114.82253168 332.72364019 H 14 1 2 1.089966990555 110.19016157 210.11132382 H 14 1 2 1.094788267710 108.82816690 93.57946423 C 4 2 1 1.513925591249 126.28725218 225.79571005 C 6 5 2 1.529134984076 109.42904739 205.40833598 H 18 4 2 1.087932909163 111.45942399 137.30985493 H 18 4 2 1.090849569163 108.33580723 256.22665037 H 5 2 1 1.086960549757 117.86862438 355.80577027 C 4 2 1 1.374522141388 89.84107917 356.46717880 C 3 1 2 1.344668883233 87.92462917 87.91034471 H 4 2 1 1.084779410278 69.84579757 117.70525659 H 3 1 2 1.081120287716 89.59419064 325.39013862 H 24 3 1 1.083378756591 119.57074753 95.40045078 H 23 4 2 1.087013336561 116.65239574 238.50121549 Au 2 1 3 2.078468757555 124.29318442 84.84055813 P 29 2 1 2.292909282001 174.57772082 216.94702402 C 19 6 5 1.519946832655 111.56614668 173.09797061 C 19 6 5 1.526723830456 109.32701820 294.54047088 O 31 19 6 1.205047959762 124.91320748 349.82571255 O 32 19 6 1.206842526447 124.87331945 104.34452866 O 31 19 6 1.331626577138 110.43596428 172.56035269 O 32 19 6 1.329440735677 110.72008646 287.23615717 C 35 31 19 1.442328188733 115.96891128 178.47207604 H 37 35 31 1.084479440212 105.47609710 180.20124728 H 37 35 31 1.087931636672 109.96328424 60.61557585 H 37 35 31 1.087961239073 110.06493938 299.85610692 C 36 32 19 1.443065890674 116.09853172 178.47631853 H 41 36 32 1.087875690243 109.94660554 60.85357842 H 41 36 32 1.087965127368 110.07794390 300.05894032 H 41 36 32 1.084423100647 105.41396909 180.41482863 O 30 29 2 1.584329365754 115.32404855 160.72960001 O 30 29 2 1.607342553641 115.05317945 41.74208681 O 30 29 2 1.604829459987 115.44259303 285.65936172 C 21 18 4 3.214363952311 127.13523019 330.69414432 C 48 21 18 1.390393772548 114.26488302 33.64405801 C 49 48 21 1.388012285007 120.25234020 81.78534349 C 50 49 48 1.385046276225 118.84225112 0.00000000 C 51 50 49 1.383712274048 121.90133873 0.36871726 C 48 21 18 1.388336894038 71.73490617 148.96812109 H 48 21 18 1.082415730209 85.19405713 272.78446183 H 49 48 21 1.082629640546 120.13086298 261.11461875 H 50 49 48 1.082681353116 121.72477631 178.97750021 H 52 51 50 1.082447769995 119.81795685 178.45392149 H 53 48 21 1.082902929917 120.22622951 73.29979096 C 47 30 29 4.158558813639 118.63904210 324.06249765 C 59 47 30 1.389031780274 59.89798760 97.32313814 C 60 59 47 1.387499781996 120.18043585 359.89497819 C 61 60 59 1.383319023746 118.69686396 359.84432865 C 62 61 60 1.382206788801 122.18406445 0.59997737 C 59 47 30 1.388044501692 60.18416288 277.13074890 H 59 47 30 1.082141189404 179.74906580 165.16780959 H 60 59 47 1.082173399200 120.73876134 179.74843861 H 61 60 59 1.082679631289 120.82312836 179.37234207 H 63 62 61 1.082888172562 120.05576202 178.60490533 H 64 59 47 1.082269252155 120.18511752 180.39552349 C 45 30 29 4.154583403398 130.86104282 160.09129326 C 70 45 30 1.388374856654 58.88918917 219.34494521 C 71 70 45 1.386737715623 120.24321948 0.23425719 C 72 71 70 1.383638833973 118.88115544 359.97625326 C 73 72 71 1.383270980494 121.98250917 359.49803101 C 70 45 30 1.387167526639 60.94020828 39.44893011 H 70 45 30 1.082031175000 178.99728531 210.79565038 H 71 70 45 1.082216939332 120.20139541 180.25322012 H 72 71 70 1.082050320552 121.65771924 180.12911542 H 74 73 72 1.080936253918 120.83414989 180.99636749 H 75 70 45 1.082344619783 120.11227796 179.68900256 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.586908333116 0.00000000 0.00000000 C 1 2 0 5.463707285664 78.67447651 0.00000000 C 2 1 3 5.288308021681 122.87270964 319.42868904 C 2 1 3 2.704394985755 118.40370361 266.99303680 C 5 2 1 2.846925259910 121.76452104 208.99675441 H 6 5 2 2.066645015399 108.35243843 83.44151230 H 6 5 2 2.061173364396 110.88756127 326.06157014 H 3 1 2 2.045246346067 95.23728246 208.36531586 C 1 2 3 2.827202934892 121.22812879 269.57955559 H 10 1 2 2.068032602355 109.34655970 245.01155391 H 10 1 2 2.066086607340 110.36627123 128.70054494 H 10 1 2 2.056141158307 112.61568130 5.92209131 C 1 2 3 2.843286079479 125.63507167 95.60317527 H 14 1 2 2.053786954030 114.82253168 332.72364019 H 14 1 2 2.059739107164 110.19016157 210.11132382 H 14 1 2 2.068850000601 108.82816690 93.57946423 C 4 2 1 2.860904754595 126.28725218 225.79571005 C 6 5 2 2.889646341701 109.42904739 205.40833598 H 18 4 2 2.055895250397 111.45942399 137.30985493 H 18 4 2 2.061406939023 108.33580723 256.22665037 H 5 2 1 2.054057757416 117.86862438 355.80577027 C 4 2 1 2.597470412233 89.84107917 356.46717880 C 3 1 2 2.541055930117 87.92462917 87.91034471 H 4 2 1 2.049936001142 69.84579757 117.70525659 H 3 1 2 2.043021261609 89.59419064 325.39013862 H 24 3 1 2.047289149265 119.57074753 95.40045078 H 23 4 2 2.054157510020 116.65239574 238.50121549 Au 2 1 3 3.927736729691 124.29318442 84.84055813 P 29 2 1 4.332970592908 174.57772082 216.94702402 C 19 6 5 2.872283251839 111.56614668 173.09797061 C 19 6 5 2.885089921693 109.32701820 294.54047088 O 31 19 6 2.277210622190 124.91320748 349.82571255 O 32 19 6 2.280601861754 124.87331945 104.34452866 O 31 19 6 2.516409543442 110.43596428 172.56035269 O 32 19 6 2.512278901708 110.72008646 287.23615717 C 35 31 19 2.725605271940 115.96891128 178.47207604 H 37 35 31 2.049369139869 105.47609710 180.20124728 H 37 35 31 2.055892845739 109.96328424 60.61557585 H 37 35 31 2.055948786169 110.06493938 299.85610692 C 36 32 19 2.726999326577 116.09853172 178.47631853 H 41 36 32 2.055787122310 109.94660554 60.85357842 H 41 36 32 2.055956133982 110.07794390 300.05894032 H 41 36 32 2.049262673520 105.41396909 180.41482863 O 30 29 2 2.993948607203 115.32404855 160.72960001 O 30 29 2 3.037437229779 115.05317945 41.74208681 O 30 29 2 3.032688171025 115.44259303 285.65936172 C 21 18 4 6.074267564617 127.13523019 330.69414432 C 48 21 18 2.627463448425 114.26488302 33.64405801 C 49 48 21 2.622963089181 120.25234020 81.78534349 C 50 49 48 2.617358144872 118.84225112 0.00000000 C 51 50 49 2.614837246096 121.90133873 0.36871726 C 48 21 18 2.623576511350 71.73490617 148.96812109 H 48 21 18 2.045469293144 85.19405713 272.78446183 H 49 48 21 2.045873525098 120.13086298 261.11461875 H 50 49 48 2.045971247692 121.72477631 178.97750021 H 52 51 50 2.045529839565 119.81795685 178.45392149 H 53 48 21 2.046389967165 120.22622951 73.29979096 C 47 30 29 7.858537269583 118.63904210 324.06249765 C 59 47 30 2.624889656031 59.89798760 97.32313814 C 60 59 47 2.621994598847 120.18043585 359.89497819 C 61 60 59 2.614094110723 118.69686396 359.84432865 C 62 61 60 2.611992291281 122.18406445 0.59997737 C 59 47 30 2.623023969894 60.18416288 277.13074890 H 59 47 30 2.044950486210 179.74906580 165.16780959 H 60 59 47 2.045011353903 120.73876134 179.74843861 H 61 60 59 2.045967993912 120.82312836 179.37234207 H 63 62 61 2.046362079805 120.05576202 178.60490533 H 64 59 47 2.045192489738 120.18511752 180.39552349 C 45 30 29 7.851024832957 130.86104282 160.09129326 C 70 45 30 2.623648250298 58.88918917 219.34494521 C 71 70 45 2.620554502107 120.24321948 0.23425719 C 72 71 70 2.614698464467 118.88115544 359.97625326 C 73 72 71 2.614003322134 121.98250917 359.49803101 C 70 45 30 2.621366727217 60.94020828 39.44893011 H 70 45 30 2.044742589116 178.99728531 210.79565038 H 71 70 45 2.045093632828 120.20139541 180.25322012 H 72 71 70 2.044778768966 121.65771924 180.12911542 H 74 73 72 2.042673488131 120.83414989 180.99636749 H 75 70 45 2.045334913912 120.11227796 179.68900256 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.829 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430359867 Eh Current gradient norm .... 0.008618384 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045235806 -0.000037053 0.000419460 0.001064796 0.001254152 WARNING! Eigenvalue 2 too small, replaced by -0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04523581 and components: 1. 0.02365574 2. -0.14762604 3. -0.04715933 4. 0.00830704 5. 0.00210774 6. 0.00758863 7. -0.03736666 8. 0.00200902 9. 0.09955690 10. -0.00057705 11. -0.00329286 12. -0.02726840 13. 0.00271687 14. -0.00380353 15. 0.00211251 16. -0.04926332 17. 0.04841706 18. 0.03266697 19. 0.00109248 20. 0.00120710 21. 0.00131330 22. -0.15498428 23. 0.16183268 24. -0.09530192 25. 0.00575101 26. 0.00612792 27. 0.00610054 28. 0.00152467 29. 0.00866128 30. -0.00624952 31. 0.00155444 32. 0.00077386 33. 0.00100649 34. -0.00190534 35. -0.00018043 36. 0.00377285 37. -0.00014049 38. -0.00000575 39. -0.00003691 40. -0.00001091 41. -0.00026960 42. -0.00006631 43. 0.00015141 44. 0.00017443 45. 0.00330049 46. 0.00095001 47. 0.00523097 48. 0.00038149 49. -0.00057497 50. -0.00158479 51. -0.00459616 52. 0.00043369 53. -0.00027627 54. -0.00001240 55. 0.00008114 56. 0.00008228 57. -0.00003522 58. -0.03506135 59. -0.00009816 60. 0.00024183 61. 0.00253853 62. 0.00005295 63. 0.00003268 64. 0.00203929 65. -0.00281440 66. 0.00009490 67. 0.00017272 68. -0.00037507 69. 0.00000186 70. 0.00079412 71. 0.00358163 72. 0.00116352 73. 0.00008726 74. 0.00002968 75. -0.00040594 76. -0.00054845 77. 0.00031217 78. -0.00260909 79. 0.00042244 80. -0.00080295 81. -0.00055774 82. 0.01056349 83. -0.00196657 84. 0.00001909 85. 0.00001304 86. -0.00046454 87. 0.00008143 88. 0.00502956 89. 0.00480285 90. 0.01356356 91. 0.02776412 92. 0.05276936 93. -0.08438887 94. 0.02083780 95. 0.00622692 96. 0.02398134 97. 0.08889495 98. 0.00784375 99. 0.00976623 100. 0.07692299 101. 0.03204498 102. 0.04247881 103. -0.07843557 104. -0.04324011 105. -0.00264334 106. 0.10724011 107. -0.00532202 108. 0.01924812 109. 0.02369558 110. 0.00646571 111. -0.00861288 112. 0.00070243 113. 0.00836668 114. -0.02750659 115. 0.01290424 116. 0.00479364 117. -0.00854410 118. 0.00602480 119. 0.00522749 120. -0.02126701 121. -0.01646079 122. -0.01534259 123. 0.00013954 124. -0.00443914 125. 0.06925096 126. -0.03439727 127. 0.01042207 128. -0.01641860 129. 0.11942609 130. -0.05822694 131. -0.04045911 132. -0.01289207 133. -0.03824714 134. 0.01604975 135. 0.02684375 136. -0.05002645 137. -0.02187219 138. 0.08049853 139. -0.00101430 140. -0.01258262 141. 0.00197532 142. -0.02426006 143. -0.00704513 144. 0.03507188 145. 0.00554254 146. -0.00012817 147. 0.00072782 148. -0.00076251 149. -0.00305634 150. -0.00246571 151. 0.00541646 152. -0.00062226 153. -0.00123378 154. 0.00023434 155. -0.00000768 156. -0.00002022 157. 0.00000468 158. -0.00007847 159. -0.00013573 160. 0.00014798 161. 0.00014871 162. 0.00031927 163. -0.00084313 164. 0.00023816 165. 0.00004310 166. -0.00949033 167. 0.01715648 168. 0.00650742 169. 0.00071864 170. -0.00084799 171. 0.00009393 172. 0.00027930 173. -0.00026862 174. -0.00002740 175. -0.00262560 176. 0.00249683 177. 0.00001372 178. 0.00036909 179. 0.00205034 180. -0.00258458 181. -0.00013007 182. 0.00015961 183. -0.00004009 184. -0.00041991 185. 0.00083596 186. -0.00044795 187. 0.00026149 188. 0.00046898 189. -0.00073067 190. 0.00123507 191. -0.00240367 192. 0.00116632 193. 0.00333543 194. -0.00295886 195. -0.00037498 196. -0.00128205 197. 0.00044984 198. 0.00080835 199. -0.00009416 200. -0.00099703 201. 0.00109480 202. -0.00006955 203. -0.00006502 204. 0.00013289 205. -0.00120222 206. 0.00000301 207. 0.00120387 208. -0.00086085 209. 0.00064586 210. 0.00021511 211. 0.00020708 212. -0.00064999 213. 0.00044838 214. -0.00003682 215. 0.00085881 216. -0.00074347 217. -0.00012704 218. 0.00016976 219. -0.00003128 220. -0.00040238 221. 0.00033349 222. 0.00007520 223. 0.00720223 224. -0.07888714 225. -0.02269149 226. 0.06339788 227. -0.28047850 228. 0.10186118 229. -0.33141241 230. 0.05092727 231. 0.18876721 232. -0.13731313 233. 0.22863313 234. -0.17717905 235. 0.15294747 236. 0.05171547 237. -0.02553814 238. 0.04352742 239. -0.03372619 240. -0.02086603 241. 0.01155130 242. -0.05051095 243. -0.07228282 244. 0.02954474 245. 0.00777286 246. 0.09252027 247. 0.12386966 248. -0.20114679 249. -0.20016961 250. 0.12484683 251. 0.08066797 252. 0.04837918 253. 0.13577925 254. 0.02867720 255. 0.05046540 256. 0.11607728 257. 0.02800361 258. 0.01034920 259. 0.04025602 260. 0.00013982 261. 0.01779423 262. 0.06096600 263. 0.16127267 264. -0.17523370 265. 0.19675858 266. -0.13974779 267. -0.04047474 268. -0.08051140 269. 0.01748698 270. -0.02254968 271. -0.16818090 272. 0.05082333 273. -0.22455448 274. -0.00555025 275. 0.00439881 276. 0.06457034 277. 0.03551211 278. 0.02715918 279. 0.04970780 280. 0.04260179 281. -0.04357856 282. -0.00748658 283. 0.03888885 284. -0.04729150 285. 0.05931654 286. -0.06591673 287. 0.06193097 288. 0.00541167 289. -0.06853115 290. -0.00554686 291. -0.00188027 292. 0.00215278 293. -0.00016304 294. -0.00021959 295. -0.00030559 296. -0.00004321 297. -0.00091976 298. -0.00043442 299. -0.00130195 300. -0.00280696 301. 0.01285763 302. -0.02957393 303. -0.00009557 304. -0.00373471 305. 0.01937752 306. 0.00047185 307. 0.01210767 308. 0.02176808 309. -0.00046970 310. -0.00284473 311. 0.00124116 312. -0.00113387 313. -0.00934673 314. -0.01105223 315. -0.00100303 316. -0.00270854 317. 0.01366097 318. 0.00555653 319. 0.00606623 320. -0.00203821 321. 0.03882703 322. 0.04627890 323. -0.00504947 324. 0.00273310 325. -0.00440228 326. 0.00338028 327. -0.00128697 328. -0.00194223 329. 0.00105623 330. 0.00040097 331. 0.00229022 332. 0.00468042 333. -0.00008468 334. 0.00230552 335. -0.00110369 336. -0.00114622 337. -0.00007738 338. -0.00011991 339. 0.00221684 340. 0.00119995 341. 0.00196650 342. 0.00094962 343. -0.00126880 344. -0.00104993 345. -0.00283402 346. -0.00261514 347. 0.00317120 348. 0.00471193 349. 0.00185763 350. 0.00051790 351. 0.00209292 352. 0.00028261 353. -0.00009024 354. 0.00014021 355. 0.00035221 356. 0.00058267 357. -0.00025584 358. -0.00021440 359. -0.00070152 360. -0.00066007 361. 0.00096928 362. -0.00017203 363. 0.00251959 364. 0.00137828 365. -0.00067232 366. -0.00221261 367. 0.00156891 368. 0.00002862 369. 0.00079251 370. -0.00140054 371. -0.00378127 372. -0.00597431 373. -0.00096123 374. 0.00361051 375. -0.00103329 376. 0.00381457 377. 0.00132103 378. 0.00616889 379. 0.00087358 380. -0.00147788 381. 0.00247865 382. 0.00012718 383. -0.00098371 384. 0.00015996 385. -0.00260373 386. -0.00146006 Lambda that maximizes along the TS mode: 0.00001576 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00023474 step = -0.04986526 In cycle 2: lambdaN = -0.00033289 step = 0.00009815 In cycle 3: lambdaN = -0.00033308 step = 0.00000019 In cycle 4: lambdaN = -0.00033308 step = 0.00000000 Lambda that minimizes along all other modes: -0.00033308 Calculated stepsize too large ( 0.1310 > 0.1000). Scaled with 0.7636. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0117232304 RMS(Int)= 0.3198328552 done Storing new coordinates .... done The predicted energy change is .... 0.009782716 Previously predicted energy change .... 0.023405572 Actually observed energy change .... 0.000002461 Ratio of predicted to observed change .... 0.000105136 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000024608 0.0000050000 YES RMS gradient 0.0004741342 0.0001000000 NO MAX gradient 0.0029956858 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0763559505 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0404 Max(Angles) 0.30 Max(Dihed) 1.19 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3689 -0.000541 0.0004 1.3693 2. B(C 4,C 1) 1.4311 -0.000962 0.0002 1.4313 3. B(C 5,C 4) 1.5065 0.000416 0.0002 1.5068 4. B(H 6,C 5) 1.0936 0.000107 -0.0000 1.0936 5. B(H 7,C 5) 1.0907 -0.000097 0.0001 1.0908 6. B(H 8,C 2) 1.0823 -0.000431 -0.0002 1.0821 7. B(C 9,C 0) 1.4961 -0.000010 0.0001 1.4962 8. B(H 10,C 9) 1.0944 0.000011 0.0000 1.0944 9. B(H 11,H 8) 2.7189 -0.001806 0.0404 2.7593 10. B(H 11,C 9) 1.0933 -0.000130 -0.0001 1.0932 11. B(H 12,C 9) 1.0881 -0.000006 -0.0000 1.0880 12. B(C 13,C 0) 1.5046 -0.000493 0.0002 1.5048 13. B(H 14,C 13) 1.0868 0.000141 0.0001 1.0870 14. B(H 15,C 13) 1.0900 -0.000008 -0.0000 1.0899 15. B(H 16,C 13) 1.0948 -0.000014 -0.0000 1.0948 16. B(C 17,C 3) 1.5139 -0.001028 0.0000 1.5139 17. B(C 18,C 17) 1.5458 -0.001816 0.0003 1.5461 18. B(C 18,C 5) 1.5291 -0.000484 0.0004 1.5295 19. B(H 19,C 17) 1.0879 0.000014 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000157 -0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000092 0.0001 1.0870 22. B(C 22,C 3) 1.3745 -0.002996 0.0001 1.3746 23. B(C 23,C 22) 1.4288 0.002570 -0.0000 1.4288 24. B(C 23,C 2) 1.3447 -0.002432 0.0001 1.3448 25. B(H 24,C 3) 1.0848 0.000046 0.0000 1.0848 26. B(H 25,C 2) 1.0811 0.000045 0.0001 1.0812 27. B(H 26,C 23) 1.0834 0.000080 0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000029 0.0000 1.0870 29. B(Au 28,C 1) 2.0785 -0.000019 -0.0003 2.0782 30. B(P 29,Au 28) 2.2929 0.000105 -0.0002 2.2928 31. B(C 30,C 18) 1.5199 -0.000053 0.0000 1.5200 32. B(C 31,C 18) 1.5267 0.000011 -0.0000 1.5267 33. B(O 32,C 30) 1.2050 0.000183 -0.0001 1.2050 34. B(O 33,C 31) 1.2068 -0.000053 0.0000 1.2069 35. B(O 34,C 30) 1.3316 0.000031 0.0000 1.3316 36. B(O 35,C 31) 1.3294 0.000078 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000011 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000001 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000001 0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000001 0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000003 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000001 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000003 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000001 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000246 -0.0001 1.5842 46. B(O 45,P 29) 1.6073 0.000137 -0.0000 1.6073 47. B(O 46,P 29) 1.6048 0.000025 0.0000 1.6049 48. B(C 48,C 47) 1.3904 0.000001 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000011 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000085 0.0000 1.3851 51. B(C 50,O 45) 1.4026 -0.000067 -0.0000 1.4026 52. B(C 51,C 50) 1.3837 -0.000004 0.0000 1.3837 53. B(C 52,C 51) 1.3904 0.000029 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000011 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000002 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000015 0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000006 0.0000 1.0827 58. B(H 55,H 25) 2.9102 -0.000170 -0.0152 2.8951 59. B(H 56,C 51) 1.0824 -0.000002 0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000017 0.0000 1.0829 61. B(H 57,H 20) 3.0674 0.000107 -0.0113 3.0561 62. B(C 59,C 58) 1.3890 0.000005 0.0000 1.3890 63. B(C 60,C 59) 1.3875 -0.000040 0.0000 1.3875 64. B(C 61,C 60) 1.3833 0.000102 -0.0001 1.3832 65. B(C 61,O 46) 1.4086 -0.000010 -0.0001 1.4085 66. B(C 62,C 61) 1.3822 0.000003 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000004 0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000032 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000002 -0.0000 1.0821 70. B(H 65,C 59) 1.0822 0.000007 0.0000 1.0822 71. B(H 66,O 32) 2.7730 -0.000057 0.0028 2.7759 72. B(H 66,C 60) 1.0827 0.000039 -0.0001 1.0826 73. B(H 67,C 62) 1.0829 -0.000003 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 -0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000017 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000068 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000051 -0.0000 1.3836 78. B(C 72,O 44) 1.4018 0.000128 -0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000058 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000089 -0.0001 1.3889 81. B(C 74,C 69) 1.3872 0.000050 -0.0000 1.3871 82. B(H 75,H 7) 10.1361 -0.000039 0.0020 10.1382 83. B(H 75,C 69) 1.0820 0.000107 -0.0001 1.0819 84. B(H 76,C 70) 1.0822 0.000001 0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000002 0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000007 -0.0000 1.0809 87. B(H 79,C 74) 1.0823 0.000001 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.23 -0.000128 0.06 121.28 89. A(C 9,C 0,C 13) 112.90 0.000328 0.02 112.91 90. A(C 1,C 0,C 13) 125.64 -0.000240 -0.10 125.54 91. A(C 4,C 1,Au 28) 117.27 0.000252 0.07 117.34 92. A(C 0,C 1,Au 28) 124.29 0.000532 0.02 124.31 93. A(C 0,C 1,C 4) 118.40 -0.000743 -0.08 118.32 94. A(H 8,C 2,H 25) 116.94 0.000359 0.01 116.95 95. A(C 23,C 2,H 25) 122.48 0.000135 -0.00 122.48 96. A(H 8,C 2,C 23) 120.51 -0.000515 0.04 120.55 97. A(C 17,C 3,C 22) 121.80 0.000644 -0.04 121.76 98. A(C 22,C 3,H 24) 119.07 -0.000179 0.01 119.08 99. A(C 17,C 3,H 24) 116.03 -0.000374 -0.02 116.02 100. A(C 1,C 4,C 5) 121.76 -0.000335 -0.03 121.74 101. A(C 5,C 4,H 21) 112.51 0.000135 -0.03 112.48 102. A(C 1,C 4,H 21) 117.87 0.000098 -0.02 117.85 103. A(C 4,C 5,H 6) 108.35 -0.000552 -0.06 108.30 104. A(H 6,C 5,C 18) 111.66 -0.000652 -0.07 111.59 105. A(H 6,C 5,H 7) 107.19 0.000030 0.02 107.21 106. A(C 4,C 5,C 18) 109.43 0.000536 0.12 109.55 107. A(H 7,C 5,C 18) 109.31 0.000478 -0.01 109.30 108. A(C 4,C 5,H 7) 110.89 0.000136 -0.01 110.88 109. A(H 10,C 9,H 11) 106.07 -0.000833 -0.04 106.03 110. A(H 11,C 9,H 12) 109.55 0.000078 0.02 109.57 111. A(C 0,C 9,H 10) 109.35 -0.000597 -0.03 109.31 112. A(C 0,C 9,H 12) 112.62 -0.000048 0.01 112.63 113. A(H 10,C 9,H 12) 108.66 -0.000031 0.01 108.68 114. A(C 0,C 9,H 11) 110.37 0.001360 0.03 110.40 115. A(C 0,C 13,H 14) 114.82 -0.000021 -0.06 114.76 116. A(H 15,C 13,H 16) 106.58 -0.000037 0.05 106.64 117. A(H 14,C 13,H 16) 107.76 0.000136 -0.02 107.74 118. A(H 14,C 13,H 15) 108.31 0.000033 -0.01 108.30 119. A(C 0,C 13,H 15) 110.19 0.000005 0.02 110.21 120. A(C 0,C 13,H 16) 108.83 -0.000115 0.03 108.86 121. A(H 19,C 17,H 20) 108.18 -0.000328 0.02 108.21 122. A(C 3,C 17,H 20) 108.34 0.000332 -0.10 108.24 123. A(C 18,C 17,H 20) 109.21 0.000900 -0.07 109.14 124. A(C 3,C 17,H 19) 111.46 0.001437 -0.08 111.38 125. A(C 3,C 17,C 18) 109.22 -0.002786 0.30 109.51 126. A(C 18,C 17,H 19) 110.38 0.000484 -0.07 110.31 127. A(C 30,C 18,C 31) 109.64 -0.000471 0.05 109.69 128. A(C 5,C 18,C 31) 109.33 0.000163 -0.04 109.28 129. A(C 5,C 18,C 17) 105.48 -0.000710 0.13 105.61 130. A(C 17,C 18,C 30) 110.20 0.000168 -0.09 110.11 131. A(C 5,C 18,C 30) 111.57 0.000598 -0.02 111.54 132. A(C 17,C 18,C 31) 110.56 0.000264 -0.03 110.54 133. A(C 23,C 22,H 27) 117.38 0.000169 0.00 117.39 134. A(C 3,C 22,H 27) 116.65 -0.000133 -0.01 116.64 135. A(C 3,C 22,C 23) 125.73 0.000037 0.01 125.74 136. A(C 22,C 23,H 26) 116.92 -0.000080 -0.00 116.92 137. A(C 2,C 23,H 26) 119.57 -0.000411 0.01 119.58 138. A(C 2,C 23,C 22) 123.29 0.000594 -0.01 123.28 139. A(C 1,Au 28,P 29) 174.58 -0.000149 -0.04 174.54 140. A(O 45,P 29,O 46) 100.24 -0.000198 -0.00 100.24 141. A(O 44,P 29,O 46) 106.47 0.000118 -0.02 106.46 142. A(Au 28,P 29,O 46) 115.44 -0.000197 0.01 115.45 143. A(O 44,P 29,O 45) 102.46 -0.000028 0.01 102.46 144. A(Au 28,P 29,O 45) 115.05 0.000209 -0.04 115.01 145. A(Au 28,P 29,O 44) 115.32 0.000079 0.04 115.37 146. A(O 32,C 30,O 34) 124.59 0.000032 -0.01 124.58 147. A(C 18,C 30,O 32) 124.91 -0.000005 0.01 124.93 148. A(C 18,C 30,O 34) 110.44 -0.000026 -0.01 110.43 149. A(O 33,C 31,O 35) 124.34 -0.000048 0.00 124.34 150. A(C 18,C 31,O 35) 110.72 0.000013 0.01 110.73 151. A(C 18,C 31,O 33) 124.87 0.000033 -0.01 124.87 152. A(C 30,O 34,C 36) 115.97 -0.000000 -0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000001 -0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.96 0.000003 -0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000001 0.00 105.48 157. A(H 38,C 36,H 39) 109.54 0.000001 -0.00 109.53 158. A(H 37,C 36,H 39) 110.88 -0.000003 0.00 110.88 159. A(O 34,C 36,H 39) 110.06 -0.000000 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000007 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000000 0.00 110.88 162. A(O 35,C 40,H 43) 105.41 -0.000002 0.00 105.42 163. A(H 41,C 40,H 42) 109.57 -0.000006 0.00 109.57 164. A(O 35,C 40,H 42) 110.08 0.000005 -0.00 110.08 165. A(O 35,C 40,H 41) 109.95 -0.000004 0.00 109.95 166. A(P 29,O 44,C 72) 128.91 0.000228 -0.02 128.89 167. A(P 29,O 45,C 50) 118.27 -0.000136 0.01 118.29 168. A(P 29,O 46,C 61) 118.28 -0.000051 0.01 118.29 169. A(C 52,C 47,H 53) 120.02 0.000007 0.00 120.03 170. A(C 48,C 47,H 53) 120.03 0.000005 0.00 120.03 171. A(C 48,C 47,C 52) 119.94 -0.000011 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000006 -0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000004 -0.00 120.13 174. A(C 47,C 48,C 49) 120.25 -0.000002 0.00 120.26 175. A(C 50,C 49,H 55) 119.43 -0.000062 0.01 119.44 176. A(C 48,C 49,H 55) 121.72 0.000043 -0.01 121.72 177. A(C 48,C 49,C 50) 118.84 0.000018 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000010 -0.00 121.90 179. A(O 45,C 50,C 51) 119.86 0.000129 -0.01 119.85 180. A(O 45,C 50,C 49) 118.22 -0.000138 0.01 118.23 181. A(C 52,C 51,H 56) 121.52 0.000013 -0.00 121.52 182. A(C 50,C 51,H 56) 119.82 0.000000 0.00 119.82 183. A(C 50,C 51,C 52) 118.65 -0.000012 0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000023 -0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000020 0.00 120.23 186. A(C 47,C 52,C 51) 120.41 -0.000003 0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000009 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000007 -0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000016 -0.00 120.08 190. A(C 60,C 59,H 65) 119.08 -0.000019 0.02 119.10 191. A(C 58,C 59,H 65) 120.74 0.000043 -0.02 120.72 192. A(C 58,C 59,C 60) 120.18 -0.000024 0.00 120.18 193. A(C 61,C 60,H 66) 120.48 -0.000010 -0.02 120.46 194. A(C 59,C 60,H 66) 120.82 -0.000010 0.02 120.84 195. A(C 59,C 60,C 61) 118.70 0.000020 -0.00 118.70 196. A(C 60,C 61,C 62) 122.18 -0.000004 0.00 122.19 197. A(O 46,C 61,C 62) 119.40 0.000089 0.01 119.40 198. A(O 46,C 61,C 60) 118.41 -0.000085 -0.01 118.40 199. A(C 63,C 62,H 67) 121.44 0.000013 -0.00 121.44 200. A(C 61,C 62,H 67) 120.06 0.000015 0.00 120.06 201. A(C 61,C 62,C 63) 118.50 -0.000028 0.00 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000011 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000009 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000020 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000026 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000013 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000039 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000020 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000005 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000015 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000041 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000025 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000016 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000066 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000090 -0.00 122.20 216. A(O 44,C 72,C 71) 115.81 -0.000025 -0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000023 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000012 -0.00 120.78 219. A(C 72,C 73,H 78) 120.83 -0.000011 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000021 -0.00 120.68 221. A(C 73,C 74,H 79) 119.21 -0.000007 0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000013 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -5.58 -0.000755 -0.15 -5.73 224. D(Au 28,C 1,C 0,C 13) -179.56 -0.000267 -0.01 -179.57 225. D(C 4,C 1,C 0,C 13) 2.60 -0.001587 -0.14 2.45 226. D(C 4,C 1,C 0,C 9) 176.57 -0.002074 -0.28 176.29 227. D(C 5,C 4,C 1,Au 28) 31.00 0.000242 0.01 31.01 0.28 228. D(H 21,C 4,C 1,Au 28) 177.81 0.000094 -0.14 177.67 229. D(C 5,C 4,C 1,C 0) -151.00 0.001476 0.14 -150.87 0.33 230. D(H 21,C 4,C 1,C 0) -4.19 0.001329 -0.01 -4.20 231. D(H 6,C 5,C 4,C 1) 83.44 -0.000448 -0.00 83.44 232. D(H 7,C 5,C 4,H 21) 177.65 -0.000090 0.14 177.80 233. D(H 7,C 5,C 4,C 1) -33.94 -0.000231 0.01 -33.93 234. D(H 6,C 5,C 4,H 21) -64.97 -0.000307 0.13 -64.84 235. D(C 18,C 5,C 4,C 1) -154.59 -0.001262 -0.05 -154.64 236. D(H 10,C 9,C 0,C 13) 59.70 0.000085 -0.51 59.19 237. D(H 10,C 9,C 0,C 1) -114.99 0.000543 -0.37 -115.36 238. D(H 11,C 9,C 0,C 13) -56.61 0.000663 -0.47 -57.08 239. D(H 11,C 9,C 0,C 1) 128.70 0.001121 -0.32 128.38 240. D(H 12,C 9,C 0,C 1) 5.92 0.000056 -0.37 5.55 241. D(H 16,C 13,C 0,C 1) 93.58 -0.000125 -1.19 92.39 242. D(H 14,C 13,C 0,C 9) 158.31 0.000271 -1.03 157.29 243. D(H 15,C 13,C 0,C 9) 35.70 0.000240 -0.98 34.73 244. D(H 14,C 13,C 0,C 1) -27.28 -0.000202 -1.15 -28.42 245. D(H 15,C 13,C 0,C 1) -149.89 -0.000233 -1.10 -150.98 246. D(H 20,C 17,C 3,C 22) 139.41 0.000798 -0.08 139.33 247. D(C 18,C 17,C 3,C 22) -101.74 0.000484 -0.05 -101.79 248. D(C 18,C 17,C 3,H 24) 98.35 0.000249 0.08 98.43 249. D(H 19,C 17,C 3,H 24) -139.41 -0.000100 0.13 -139.28 250. D(H 19,C 17,C 3,C 22) 20.49 0.000135 0.00 20.49 251. D(C 17,C 18,C 5,H 6) 173.40 -0.000063 -0.00 173.40 252. D(C 17,C 18,C 5,H 7) -68.17 -0.000119 -0.02 -68.19 253. D(C 17,C 18,C 5,C 4) 53.44 0.000687 0.04 53.48 254. D(C 30,C 18,C 5,H 7) 51.49 -0.000026 -0.06 51.42 255. D(C 30,C 18,C 17,H 20) -28.37 -0.000103 0.07 -28.30 256. D(C 30,C 18,C 5,C 4) 173.10 0.000779 -0.00 173.09 257. D(C 30,C 18,C 17,C 3) -146.68 0.000596 0.06 -146.62 258. D(C 30,C 18,C 17,H 19) 90.44 0.000341 0.02 90.46 259. D(C 5,C 18,C 17,H 20) 92.18 0.000282 0.07 92.25 260. D(C 5,C 18,C 17,H 19) -149.01 0.000726 0.02 -148.99 261. D(C 5,C 18,C 17,C 3) -26.13 0.000981 0.06 -26.07 262. D(C 30,C 18,C 5,H 6) -66.94 0.000030 -0.04 -66.99 263. D(H 27,C 22,C 3,H 24) 171.81 0.000685 -0.00 171.81 264. D(H 27,C 22,C 3,C 17) 12.50 0.000474 0.14 12.64 265. D(C 23,C 22,C 3,H 24) -13.85 0.001590 0.07 -13.79 266. D(C 23,C 22,C 3,C 17) -173.17 0.001379 0.20 -172.96 267. D(H 26,C 23,C 22,H 27) 2.12 0.000024 -0.10 2.02 268. D(H 26,C 23,C 22,C 3) -172.18 -0.000872 -0.16 -172.34 269. D(C 2,C 23,C 22,H 27) 176.79 0.001293 -0.04 176.75 270. D(C 2,C 23,C 22,C 3) 2.50 0.000397 -0.10 2.39 271. D(H 26,C 23,C 2,H 25) -176.40 -0.000137 -0.04 -176.45 272. D(H 26,C 23,C 2,H 8) 0.54 -0.000612 -0.12 0.42 273. D(C 22,C 23,C 2,H 25) 9.06 -0.001457 -0.11 8.95 274. D(C 22,C 23,C 2,H 8) -173.99 -0.001932 -0.18 -174.17 275. D(P 29,Au 28,C 1,C 4) 34.82 0.000639 -0.61 34.21 276. D(P 29,Au 28,C 1,C 0) -143.05 -0.000647 -0.74 -143.79 277. D(O 46,P 29,Au 28,C 1) -74.34 0.000123 0.51 -73.84 278. D(O 45,P 29,Au 28,C 1) 41.74 -0.000132 0.48 42.22 279. D(O 44,P 29,Au 28,C 1) 160.73 0.000061 0.49 161.22 280. D(O 34,C 30,C 18,C 17) -70.62 -0.000210 0.12 -70.50 281. D(O 34,C 30,C 18,C 5) 172.56 0.000197 0.03 172.59 282. D(O 32,C 30,C 18,C 31) -131.43 -0.000057 0.07 -131.37 283. D(O 32,C 30,C 18,C 17) 106.65 -0.000186 0.12 106.77 284. D(O 32,C 30,C 18,C 5) -10.17 0.000221 0.03 -10.14 285. D(O 33,C 31,C 18,C 5) 104.34 -0.000369 -0.04 104.31 286. D(O 35,C 31,C 18,C 17) 171.54 0.000291 -0.14 171.40 287. D(O 35,C 31,C 18,C 5) -72.76 -0.000324 -0.02 -72.78 288. D(O 33,C 31,C 18,C 30) -133.06 0.000175 -0.06 -133.12 289. D(O 33,C 31,C 18,C 17) -11.35 0.000245 -0.16 -11.51 290. D(C 36,O 34,C 30,C 18) 178.47 -0.000001 0.01 178.49 291. D(C 36,O 34,C 30,O 32) 1.20 -0.000023 0.01 1.21 292. D(C 40,O 35,C 31,O 33) 1.35 0.000030 -0.02 1.33 293. D(C 40,O 35,C 31,C 18) 178.48 -0.000012 -0.03 178.44 294. D(H 39,C 36,O 34,C 30) -60.14 -0.000004 0.04 -60.11 295. D(H 38,C 36,O 34,C 30) 60.62 -0.000001 0.03 60.65 296. D(H 37,C 36,O 34,C 30) -179.80 0.000001 0.03 -179.77 297. D(H 43,C 40,O 35,C 31) -179.59 -0.000006 0.03 -179.55 298. D(H 42,C 40,O 35,C 31) -59.94 0.000004 0.03 -59.91 299. D(H 41,C 40,O 35,C 31) 60.85 -0.000003 0.03 60.88 300. D(C 72,O 44,P 29,O 46) 32.05 -0.000012 0.03 32.08 301. D(C 72,O 44,P 29,O 45) -72.74 0.000178 0.04 -72.70 302. D(C 72,O 44,P 29,Au 28) 161.51 -0.000115 0.06 161.57 303. D(C 50,O 45,P 29,O 46) 91.38 0.000048 0.11 91.49 304. D(C 50,O 45,P 29,O 44) -159.04 0.000106 0.09 -158.95 305. D(C 50,O 45,P 29,Au 28) -33.11 0.000314 0.12 -32.99 306. D(C 61,O 46,P 29,O 45) -160.53 0.000047 -0.09 -160.62 307. D(C 61,O 46,P 29,O 44) 93.09 0.000116 -0.10 93.00 308. D(C 61,O 46,P 29,Au 28) -36.30 0.000060 -0.14 -36.44 309. D(H 54,C 48,C 47,H 53) -0.00 -0.000013 0.01 0.00 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000015 0.01 179.01 311. D(C 49,C 48,C 47,H 53) -179.33 -0.000027 0.00 -179.33 312. D(C 49,C 48,C 47,C 52) -0.33 -0.000029 0.01 -0.33 313. D(H 55,C 49,C 48,H 54) -0.36 -0.000040 0.03 -0.32 314. D(H 55,C 49,C 48,C 47) 178.98 -0.000026 0.04 179.02 315. D(C 50,C 49,C 48,H 54) -179.35 0.000006 0.00 -179.35 316. D(C 50,C 49,C 48,C 47) -0.02 0.000020 0.01 -0.01 317. D(C 51,C 50,C 49,H 55) -178.65 0.000064 -0.05 -178.70 318. D(C 51,C 50,C 49,C 48) 0.37 0.000020 -0.02 0.35 319. D(O 45,C 50,C 49,H 55) -0.30 0.000093 -0.05 -0.34 320. D(O 45,C 50,C 49,C 48) 178.73 0.000050 -0.02 178.71 321. D(C 51,C 50,O 45,P 29) -79.50 0.000339 0.06 -79.44 322. D(C 49,C 50,O 45,P 29) 102.11 0.000312 0.06 102.17 323. D(H 56,C 51,C 50,C 49) 178.45 0.000006 0.01 178.46 324. D(H 56,C 51,C 50,O 45) 0.12 -0.000020 0.01 0.13 325. D(C 52,C 51,C 50,C 49) -0.35 -0.000050 0.01 -0.34 326. D(C 52,C 51,C 50,O 45) -178.68 -0.000076 0.01 -178.67 327. D(H 57,C 52,C 51,H 56) 0.24 -0.000001 0.02 0.26 328. D(H 57,C 52,C 51,C 50) 179.03 0.000056 0.01 179.04 329. D(C 47,C 52,C 51,H 56) -178.80 -0.000016 0.01 -178.79 330. D(C 47,C 52,C 51,C 50) -0.01 0.000041 0.01 -0.01 331. D(H 57,C 52,C 47,H 53) 0.32 -0.000020 -0.02 0.30 332. D(H 57,C 52,C 47,C 48) -178.68 -0.000018 -0.02 -178.71 333. D(C 51,C 52,C 47,H 53) 179.35 -0.000004 -0.01 179.34 334. D(C 51,C 52,C 47,C 48) 0.35 -0.000003 -0.02 0.34 335. D(H 65,C 59,C 58,H 64) 0.02 0.000003 -0.01 0.01 336. D(H 65,C 59,C 58,C 63) 179.56 0.000007 -0.02 179.54 337. D(C 60,C 59,C 58,H 64) -179.84 -0.000001 -0.00 -179.84 338. D(C 60,C 59,C 58,C 63) -0.30 0.000004 -0.01 -0.30 339. D(H 66,C 60,C 59,H 65) -0.48 0.000000 0.01 -0.47 340. D(H 66,C 60,C 59,C 58) 179.37 0.000004 -0.00 179.37 341. D(C 61,C 60,C 59,H 65) 179.99 -0.000007 0.02 180.00 342. D(C 61,C 60,C 59,C 58) -0.16 -0.000003 0.00 -0.15 343. D(C 62,C 61,C 60,H 66) -178.93 -0.000008 0.01 -178.92 344. D(C 62,C 61,C 60,C 59) 0.60 -0.000001 0.00 0.60 345. D(O 46,C 61,C 60,H 66) 0.01 -0.000000 0.00 0.02 346. D(O 46,C 61,C 60,C 59) 179.54 0.000007 -0.00 179.54 347. D(C 62,C 61,O 46,P 29) -83.10 -0.000005 0.11 -82.99 348. D(C 60,C 61,O 46,P 29) 97.92 -0.000012 0.12 98.04 349. D(C 63,C 62,C 61,O 46) -179.50 -0.000001 -0.00 -179.51 350. D(H 67,C 62,C 61,C 60) 178.60 0.000004 -0.01 178.60 351. D(H 67,C 62,C 61,O 46) -0.33 -0.000002 -0.00 -0.33 352. D(C 63,C 62,C 61,C 60) -0.57 0.000005 -0.01 -0.58 353. D(H 68,C 63,C 62,H 67) 0.68 0.000000 0.00 0.68 354. D(H 68,C 63,C 62,C 61) 179.84 -0.000001 0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.07 -0.000003 0.01 -179.06 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000004 0.01 0.10 357. D(H 68,C 63,C 58,H 64) 0.13 0.000001 0.00 0.13 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000003 0.01 -179.41 359. D(C 62,C 63,C 58,H 64) 179.87 0.000005 -0.00 179.86 360. D(C 62,C 63,C 58,C 59) 0.33 0.000000 -0.00 0.33 361. D(H 76,C 70,C 69,H 75) 0.08 -0.000001 -0.01 0.08 362. D(H 76,C 70,C 69,C 74) -179.64 0.000002 -0.01 -179.65 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000005 0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.34 -0.000002 -0.00 0.34 365. D(H 77,C 71,C 70,H 76) 0.11 -0.000001 0.00 0.11 366. D(H 77,C 71,C 70,C 69) -179.87 0.000004 -0.01 -179.88 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000002 0.01 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 0.000002 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.35 -0.000003 0.01 179.36 370. D(C 73,C 72,C 71,C 70) -0.50 -0.000001 0.00 -0.50 371. D(O 44,C 72,C 71,H 77) 0.49 0.000008 -0.01 0.48 372. D(O 44,C 72,C 71,C 70) -179.36 0.000010 -0.01 -179.37 373. D(C 73,C 72,O 44,P 29) 39.19 0.000015 -0.17 39.02 374. D(C 71,C 72,O 44,P 29) -141.95 0.000002 -0.16 -142.11 375. D(H 78,C 73,C 72,C 71) -179.00 0.000004 -0.01 -179.01 376. D(H 78,C 73,C 72,O 44) -0.22 -0.000008 0.01 -0.21 377. D(C 74,C 73,C 72,C 71) 0.69 0.000000 -0.00 0.69 378. D(C 74,C 73,C 72,O 44) 179.48 -0.000013 0.01 179.49 379. D(H 79,C 74,C 73,H 78) -0.40 -0.000001 -0.00 -0.40 380. D(H 79,C 74,C 73,C 72) 179.91 0.000004 -0.01 179.90 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000005 0.00 179.34 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000001 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.14 0.000000 0.01 -0.13 384. D(H 79,C 74,C 69,C 70) 179.59 -0.000003 0.01 179.60 385. D(C 73,C 74,C 69,H 75) -179.87 0.000004 -0.00 -179.87 386. D(C 73,C 74,C 69,C 70) -0.14 0.000001 0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.071 %) Internal coordinates : 0.000 s ( 0.120 %) B/P matrices and projection : 0.034 s (43.667 %) Hessian update/contruction : 0.014 s (17.991 %) Making the step : 0.023 s (29.604 %) Converting the step to Cartesian: 0.003 s ( 4.179 %) Storing new data : 0.000 s ( 0.120 %) Checking convergence : 0.000 s ( 0.258 %) Final printing : 0.003 s ( 3.991 %) Total time : 0.078 s Time for energy+gradient : 1.840 s Time for complete geometry iter : 2.189 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.524164 -0.637730 -3.597936 C -0.346831 -0.647542 -2.240245 C 2.371009 -0.330831 -3.381663 C 1.777842 -1.987837 -0.989759 C -0.191347 -1.910263 -1.584882 C -0.622878 -2.121360 -0.156763 H -1.694119 -2.341181 -0.150017 H -0.475775 -1.215053 0.432113 H 2.488871 0.219331 -4.306095 C -0.774457 0.637277 -4.339599 H -1.775924 0.609344 -4.780032 H -0.078593 0.733234 -5.177295 H -0.699028 1.514850 -3.700852 C -0.624144 -1.855781 -4.475907 H -0.091677 -2.728358 -4.106356 H -0.257124 -1.629479 -5.476917 H -1.678769 -2.129199 -4.583113 C 1.671951 -2.886064 0.224389 C 0.190497 -3.261192 0.457967 H 2.275614 -3.783695 0.108430 H 2.042753 -2.335641 1.090039 H -0.291067 -2.810151 -2.186429 C 2.192231 -2.465162 -2.210375 C 2.456997 -1.672931 -3.369567 H 1.845354 -0.923809 -0.789643 H 2.233157 0.250061 -2.480165 H 2.652866 -2.204665 -4.292936 H 2.237494 -3.545518 -2.321774 Au -0.226562 1.060136 -1.062088 P 0.054325 2.837585 0.358566 C -0.084722 -3.404557 1.945915 C -0.150765 -4.566768 -0.256045 O -0.706308 -2.615519 2.611575 O 0.555741 -5.114960 -1.066511 O 0.507972 -4.496467 2.425213 O -1.363112 -4.988947 0.089372 C 0.351796 -4.730513 3.839817 H 0.896537 -5.645847 4.043575 H -0.702392 -4.844697 4.083227 H 0.767328 -3.898244 4.404020 C -1.818575 -6.201112 -0.547549 H -1.150789 -7.023628 -0.300577 H -1.848338 -6.067423 -1.626856 H -2.812731 -6.378397 -0.152330 O -0.436456 4.236694 -0.199668 O 1.577438 3.143570 0.770763 O -0.606554 2.670313 1.811459 C 4.261894 -0.016417 1.096711 C 4.259421 0.787387 -0.037789 C 3.357103 1.836144 -0.149902 C 2.465033 2.063547 0.884988 C 2.454007 1.280841 2.026031 C 3.363480 0.233851 2.125148 H 4.974334 -0.826519 1.185028 H 4.969299 0.604962 -0.834586 H 3.344852 2.486309 -1.015539 H 1.758756 1.504012 2.825111 H 3.375263 -0.376103 3.019874 C -4.230149 0.655423 2.133029 C -3.037448 -0.012092 2.380617 C -1.827359 0.657981 2.271634 C -1.837756 1.993337 1.910739 C -3.011802 2.681293 1.668187 C -4.215928 1.998120 1.781493 H -5.172424 0.130710 2.221434 H -3.036934 -1.056899 2.662594 H -0.892138 0.150679 2.472025 H -2.981010 3.732447 1.409785 H -5.144726 2.522340 1.597559 C -1.411782 7.759910 1.773935 C -2.146961 7.323204 0.680146 C -1.808413 6.141817 0.037743 C -0.729880 5.412127 0.505471 C 0.024762 5.831103 1.586401 C -0.330552 7.014549 2.220648 H -1.678306 8.681482 2.274303 H -2.988179 7.902895 0.323067 H -2.364179 5.781114 -0.817744 H 0.873433 5.254466 1.926495 H 0.249716 7.354104 3.068864 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.990526 -1.205136 -6.799113 1 C 6.0000 0 12.011 -0.655416 -1.223678 -4.233450 2 C 6.0000 0 12.011 4.480557 -0.625180 -6.390417 3 C 6.0000 0 12.011 3.359635 -3.756468 -1.870373 4 C 6.0000 0 12.011 -0.361593 -3.609875 -2.994992 5 C 6.0000 0 12.011 -1.177069 -4.008789 -0.296239 6 H 1.0000 0 1.008 -3.201421 -4.424190 -0.283492 7 H 1.0000 0 1.008 -0.899084 -2.296118 0.816575 8 H 1.0000 0 1.008 4.703284 0.414476 -8.137340 9 C 6.0000 0 12.011 -1.463512 1.204280 -8.200653 10 H 1.0000 0 1.008 -3.356010 1.151494 -9.032951 11 H 1.0000 0 1.008 -0.148520 1.385611 -9.783669 12 H 1.0000 0 1.008 -1.320971 2.862653 -6.993598 13 C 6.0000 0 12.011 -1.179461 -3.506917 -8.458238 14 H 1.0000 0 1.008 -0.173245 -5.155850 -7.759889 15 H 1.0000 0 1.008 -0.485893 -3.079269 -10.349873 16 H 1.0000 0 1.008 -3.172415 -4.023603 -8.660827 17 C 6.0000 0 12.011 3.159530 -5.453870 0.424033 18 C 6.0000 0 12.011 0.359987 -6.162760 0.865431 19 H 1.0000 0 1.008 4.300287 -7.150148 0.204902 20 H 1.0000 0 1.008 3.860244 -4.413722 2.059876 21 H 1.0000 0 1.008 -0.550037 -5.310415 -4.131751 22 C 6.0000 0 12.011 4.142716 -4.658482 -4.177003 23 C 6.0000 0 12.011 4.643052 -3.161381 -6.367558 24 H 1.0000 0 1.008 3.487214 -1.745745 -1.492208 25 H 1.0000 0 1.008 4.220054 0.472546 -4.686833 26 H 1.0000 0 1.008 5.013190 -4.166213 -8.112473 27 H 1.0000 0 1.008 4.228251 -6.700058 -4.387517 28 Au 79.0000 0 196.966 -0.428141 2.003366 -2.007055 29 P 15.0000 0 30.974 0.102659 5.362259 0.677592 30 C 6.0000 0 12.011 -0.160102 -6.433681 3.677247 31 C 6.0000 0 12.011 -0.284905 -8.629941 -0.483854 32 O 8.0000 0 15.999 -1.334729 -4.942615 4.935162 33 O 8.0000 0 15.999 1.050198 -9.665874 -2.015414 34 O 8.0000 0 15.999 0.959928 -8.497090 4.582988 35 O 8.0000 0 15.999 -2.575909 -9.427743 0.168889 36 C 6.0000 0 12.011 0.664798 -8.939374 7.256203 37 H 1.0000 0 1.008 1.694209 -10.669104 7.641249 38 H 1.0000 0 1.008 -1.327329 -9.155151 7.716181 39 H 1.0000 0 1.008 1.450040 -7.366614 8.322391 40 C 6.0000 0 12.011 -3.436608 -11.718403 -1.034719 41 H 1.0000 0 1.008 -2.174676 -13.272733 -0.568009 42 H 1.0000 0 1.008 -3.492853 -11.465768 -3.074313 43 H 1.0000 0 1.008 -5.315291 -12.053423 -0.287863 44 O 8.0000 0 15.999 -0.824783 8.006191 -0.377318 45 O 8.0000 0 15.999 2.980926 5.940487 1.456531 46 O 8.0000 0 15.999 -1.146221 5.046161 3.423161 47 C 6.0000 0 12.011 8.053813 -0.031024 2.072484 48 C 6.0000 0 12.011 8.049140 1.487946 -0.071410 49 C 6.0000 0 12.011 6.344005 3.469810 -0.283273 50 C 6.0000 0 12.011 4.658238 3.899539 1.672385 51 C 6.0000 0 12.011 4.637401 2.420438 3.828644 52 C 6.0000 0 12.011 6.356056 0.441915 4.015949 53 H 1.0000 0 1.008 9.400128 -1.561895 2.239379 54 H 1.0000 0 1.008 9.390615 1.143212 -1.577138 55 H 1.0000 0 1.008 6.320855 4.698442 -1.919091 56 H 1.0000 0 1.008 3.323567 2.842171 5.338685 57 H 1.0000 0 1.008 6.378323 -0.710732 5.706734 58 C 6.0000 0 12.011 -7.993823 1.238570 4.030840 59 C 6.0000 0 12.011 -5.739945 -0.022850 4.498714 60 C 6.0000 0 12.011 -3.453207 1.243404 4.292766 61 C 6.0000 0 12.011 -3.472855 3.766861 3.610773 62 C 6.0000 0 12.011 -5.691481 5.066909 3.152417 63 C 6.0000 0 12.011 -7.966949 3.775900 3.366534 64 H 1.0000 0 1.008 -9.774464 0.247005 4.197902 65 H 1.0000 0 1.008 -5.738974 -1.997249 5.031573 66 H 1.0000 0 1.008 -1.685896 0.284742 4.671450 67 H 1.0000 0 1.008 -5.633292 7.053303 2.664108 68 H 1.0000 0 1.008 -9.722124 4.766532 3.018949 69 C 6.0000 0 12.011 -2.667881 14.664106 3.352251 70 C 6.0000 0 12.011 -4.057169 13.838850 1.285289 71 C 6.0000 0 12.011 -3.417405 11.606352 0.071324 72 C 6.0000 0 12.011 -1.379274 10.227438 0.955202 73 C 6.0000 0 12.011 0.046794 11.019188 2.997864 74 C 6.0000 0 12.011 -0.624652 13.255577 4.196417 75 H 1.0000 0 1.008 -3.171539 16.405623 4.297810 76 H 1.0000 0 1.008 -5.646840 14.934307 0.610508 77 H 1.0000 0 1.008 -4.467650 10.924721 -1.545313 78 H 1.0000 0 1.008 1.650550 9.929503 3.640547 79 H 1.0000 0 1.008 0.471895 13.897242 5.799313 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369257800055 0.00000000 0.00000000 C 1 2 0 2.919415128789 78.39659195 0.00000000 C 2 1 3 2.806126271175 122.91161379 319.39944753 C 2 1 3 1.431132849415 118.32408011 266.90759911 C 5 2 1 1.506752482452 121.77149111 209.10111283 H 6 5 2 1.093583155855 108.33395909 83.46335029 H 6 5 2 1.090782045085 110.89533989 326.07287592 H 3 1 2 1.082194065222 95.63362437 208.55074620 C 1 2 3 1.496113213092 121.28611086 269.41204146 H 10 1 2 1.094393801523 109.31984391 244.62782748 H 10 1 2 1.093237613778 110.37519825 128.35939338 H 10 1 2 1.088035306027 112.62797672 5.54773897 C 1 2 3 1.504817528292 125.54313744 95.56380304 H 14 1 2 1.086959223219 114.76393930 331.58037540 H 14 1 2 1.089925324590 110.20668519 209.01704532 H 14 1 2 1.094753640801 108.86248995 92.39185268 C 4 2 1 1.513993792394 125.99997058 226.09348099 C 6 5 2 1.529277544653 109.45654165 205.40169859 H 18 4 2 1.087932759216 111.42113053 137.13782644 H 18 4 2 1.090784111956 108.25683477 255.99886308 H 5 2 1 1.087014095644 117.84288069 355.78300835 C 4 2 1 1.374576713662 89.90839138 356.67169443 C 3 1 2 1.344905941204 87.65982355 88.09343788 H 4 2 1 1.084786247954 70.17409243 117.79192515 H 3 1 2 1.081266113813 89.53059783 325.57538431 H 24 3 1 1.083382186494 119.58268960 95.59493500 H 23 4 2 1.087026400577 116.65879915 238.92585303 Au 2 1 3 2.078144495350 124.31518870 84.86705046 P 29 2 1 2.292701979011 174.52732347 216.22780970 C 19 6 5 1.519964248858 111.56171489 173.07115651 C 19 6 5 1.526696069031 109.29933020 294.53526137 O 31 19 6 1.205011335921 124.91877177 349.87655293 O 32 19 6 1.206864155754 124.86577164 104.28191721 O 31 19 6 1.331645344910 110.43208958 172.60949498 O 32 19 6 1.329410696677 110.72621592 287.18856648 C 35 31 19 1.442315306707 115.96847919 178.48502213 H 37 35 31 1.084479613263 105.47671540 180.23371630 H 37 35 31 1.087933606171 109.96168465 60.65038414 H 37 35 31 1.087962377882 110.06783356 299.89316281 C 36 32 19 1.443072747558 116.09766140 178.44204614 H 41 36 32 1.087871954232 109.94728728 60.88250320 H 41 36 32 1.087962060062 110.07623048 300.08639348 H 41 36 32 1.084423826619 105.41543039 180.44500064 O 30 29 2 1.584296842101 115.36339190 161.21364305 O 30 29 2 1.607298153245 114.99849856 42.23132723 O 30 29 2 1.604879074503 115.44891036 286.17372220 C 25 4 2 3.197085315514 115.73902578 178.17591727 C 48 25 4 1.390394479448 71.41581251 130.52750365 C 49 48 25 1.388034672975 120.25611727 78.44572685 C 50 49 48 1.385098002119 118.84061350 0.00000000 C 51 50 49 1.383738015902 121.89609114 0.34660834 C 48 25 4 1.388331849491 89.94881594 252.31886644 H 48 25 4 1.082420896512 109.46464454 14.35248508 H 49 48 25 1.082631856464 120.12902079 257.78072896 H 50 49 48 1.082678201100 121.71306816 179.01788033 H 52 51 50 1.082454321707 119.81711451 178.46277415 H 53 48 25 1.082920126653 120.22926409 112.90646163 C 47 30 29 4.158560849770 118.64121864 323.91452158 C 59 47 30 1.389032577892 59.89582075 97.43730075 C 60 59 47 1.387512521481 120.18411413 359.89223532 C 61 60 59 1.383303613672 118.69381195 359.84926767 C 62 61 60 1.382207876733 122.18375503 0.60061288 C 59 47 30 1.388025549855 60.18473326 277.24256811 H 59 47 30 1.082137519992 179.74644886 164.84643179 H 60 59 47 1.082189210077 120.71794480 179.73558728 H 61 60 59 1.082658526360 120.83285981 179.37227685 H 63 62 61 1.082887454134 120.05676883 178.59700856 H 64 59 47 1.082268432096 120.18562910 180.39829441 C 45 30 29 4.154446304053 130.86404766 160.16201070 C 70 45 30 1.388371516725 58.88890526 219.18020585 C 71 70 45 1.386712905710 120.24229485 0.23255715 C 72 71 70 1.383636333422 118.88073751 359.97492435 C 73 72 71 1.383270294407 121.98341386 359.50260175 C 70 45 30 1.387146183504 60.94187458 39.28367749 H 70 45 30 1.081987527823 178.99755920 210.73089629 H 71 70 45 1.082217152823 120.20279348 180.24538144 H 72 71 70 1.082054187723 121.65849129 180.12480384 H 74 73 72 1.080932730210 120.83773802 180.98953906 H 75 70 45 1.082348602383 120.11174179 179.69852173 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.587522248839 0.00000000 0.00000000 C 1 2 0 5.516895064637 78.39659195 0.00000000 C 2 1 3 5.302810149723 122.91161379 319.39944753 C 2 1 3 2.704449146653 118.32408011 266.90759911 C 5 2 1 2.847349543441 121.77149111 209.10111283 H 6 5 2 2.066572669235 108.33395909 83.46335029 H 6 5 2 2.061279337009 110.89533989 326.07287592 H 3 1 2 2.045050407024 95.63362437 208.55074620 C 1 2 3 2.827244238085 121.28611086 269.41204146 H 10 1 2 2.068104567539 109.31984391 244.62782748 H 10 1 2 2.065919689343 110.37519825 128.35939338 H 10 1 2 2.056088752428 112.62797672 5.54773897 C 1 2 3 2.843693009996 125.54313744 95.56380304 H 14 1 2 2.054055250624 114.76393930 331.58037540 H 14 1 2 2.059660369901 110.20668519 209.01704532 H 14 1 2 2.068784565228 108.86248995 92.39185268 C 4 2 1 2.861033636082 125.99997058 226.09348099 C 6 5 2 2.889915742150 109.45654165 205.40169859 H 18 4 2 2.055894967039 111.42113053 137.13782644 H 18 4 2 2.061283242829 108.25683477 255.99886308 H 5 2 1 2.054158944479 117.84288069 355.78300835 C 4 2 1 2.597573538887 89.90839138 356.67169443 C 3 1 2 2.541503904759 87.65982355 88.09343788 H 4 2 1 2.049948922478 70.17409243 117.79192515 H 3 1 2 2.043296832995 89.53059783 325.57538431 H 24 3 1 2.047295630842 119.58268960 95.59493500 H 23 4 2 2.054182197433 116.65879915 238.92585303 Au 2 1 3 3.927123962928 124.31518870 84.86705046 P 29 2 1 4.332578847030 174.52732347 216.22780970 C 19 6 5 2.872316163694 111.56171489 173.07115651 C 19 6 5 2.885037460202 109.29933020 294.53526137 O 31 19 6 2.277141413162 124.91877177 349.87655293 O 32 19 6 2.280642735220 124.86577164 104.28191721 O 31 19 6 2.516445009391 110.43208958 172.60949498 O 32 19 6 2.512222136225 110.72621592 287.18856648 C 35 31 19 2.725580928439 115.96847919 178.48502213 H 37 35 31 2.049369466888 105.47671540 180.23371630 H 37 35 31 2.055896567552 109.96168465 60.65038414 H 37 35 31 2.055950938207 110.06783356 299.89316281 C 36 32 19 2.727012284211 116.09766140 178.44204614 H 41 36 32 2.055780062272 109.94728728 60.88250320 H 41 36 32 2.055950337614 110.07623048 300.08639348 H 41 36 32 2.049264045409 105.41543039 180.44500064 O 30 29 2 2.993887146408 115.36339190 161.21364305 O 30 29 2 3.037353325190 114.99849856 42.23132723 O 30 29 2 3.032781928871 115.44891036 286.17372220 C 25 4 2 6.041615673103 115.73902578 178.17591727 C 48 25 4 2.627464784273 71.41581251 130.52750365 C 49 48 25 2.623005396311 120.25611727 78.44572685 C 50 49 48 2.617455892647 118.84061350 0.00000000 C 51 50 49 2.614885891150 121.89609114 0.34660834 C 48 25 4 2.623566978539 89.94881594 252.31886644 H 48 25 4 2.045479056040 109.46464454 14.35248508 H 49 48 25 2.045877712576 120.12902079 257.78072896 H 50 49 48 2.045965291245 121.71306816 179.01788033 H 52 51 50 2.045542220506 119.81711451 178.46277415 H 53 48 25 2.046422464285 120.22926409 112.90646163 C 47 30 29 7.858541117311 118.64121864 323.91452158 C 59 47 30 2.624891163311 59.89582075 97.43730075 C 60 59 47 2.622018672985 120.18411413 359.89223532 C 61 60 59 2.614064989904 118.69381195 359.84926767 C 62 61 60 2.611994347175 122.18375503 0.60061288 C 59 47 30 2.622988156111 60.18473326 277.24256811 H 59 47 30 2.044943552026 179.74644886 164.84643179 H 60 59 47 2.045041232129 120.71794480 179.73558728 H 61 60 59 2.045928111376 120.83285981 179.37227685 H 63 62 61 2.046360722173 120.05676883 178.59700856 H 64 59 47 2.045190940050 120.18562910 180.39829441 C 45 30 29 7.850765752741 130.86404766 160.16201070 C 70 45 30 2.623641938748 58.88890526 219.18020585 C 71 70 45 2.620507618165 120.24229485 0.23255715 C 72 71 70 2.614693739110 118.88073751 359.97492435 C 73 72 71 2.614002025617 121.98341386 359.50260175 C 70 45 30 2.621326394537 60.94187458 39.28367749 H 70 45 30 2.044660107904 178.99755920 210.73089629 H 71 70 45 2.045094036267 120.20279348 180.24538144 H 72 71 70 2.044786076859 121.65849129 180.12480384 H 74 73 72 2.042666829290 120.83773802 180.98953906 H 75 70 45 2.045342439936 120.11174179 179.69852173 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.975 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430464469 Eh Current gradient norm .... 0.005983840 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044950162 -0.000071152 0.000422745 0.001069779 0.001385896 WARNING! Eigenvalue 2 too small, replaced by -0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04495016 and components: 1. 0.02409461 2. -0.14813498 3. -0.04740922 4. 0.00830699 5. 0.00212112 6. 0.00768495 7. -0.03722507 8. 0.00197714 9. 0.05605991 10. -0.00056933 11. -0.00327296 12. -0.02735668 13. 0.00252361 14. -0.00377678 15. 0.00215332 16. -0.04934447 17. 0.04858854 18. 0.03264656 19. 0.00109572 20. 0.00120018 21. 0.00124479 22. -0.15472010 23. 0.16118255 24. -0.09478528 25. 0.00569044 26. 0.00603504 27. 0.00609445 28. 0.00148674 29. 0.00906476 30. -0.00621658 31. 0.00157449 32. 0.00077451 33. 0.00101823 34. -0.00192046 35. -0.00019836 36. 0.00380477 37. -0.00013116 38. -0.00000654 39. -0.00003940 40. -0.00000999 41. -0.00028003 42. -0.00006462 43. 0.00015305 44. 0.00017661 45. 0.00328371 46. 0.00083848 47. 0.00521735 48. 0.00038086 49. -0.00058785 50. -0.00160089 51. -0.00457077 52. 0.00041215 53. -0.00027355 54. -0.00001092 55. 0.00007870 56. 0.00007197 57. -0.00004249 58. -0.01768091 59. -0.00010375 60. 0.00023661 61. 0.01539511 62. 0.00003833 63. 0.00006448 64. 0.00204988 65. -0.00278873 66. 0.00010686 67. 0.00015670 68. -0.00037195 69. 0.00000287 70. 0.00078740 71. 0.00035049 72. 0.00118246 73. 0.00008721 74. 0.00002990 75. -0.00040792 76. -0.00054051 77. 0.00030335 78. -0.00257327 79. 0.00041181 80. -0.00080260 81. -0.00055292 82. 0.00833782 83. -0.00196363 84. 0.00001854 85. 0.00001016 86. -0.00046257 87. 0.00007870 88. 0.00471354 89. 0.00440668 90. 0.01440721 91. 0.02717633 92. 0.05237826 93. -0.08356313 94. 0.02073812 95. 0.00628137 96. 0.02388973 97. 0.08883621 98. 0.00816679 99. 0.01007219 100. 0.07734312 101. 0.03251180 102. 0.04301376 103. -0.07820923 104. -0.04301673 105. -0.00277006 106. 0.10721596 107. -0.00558490 108. 0.01921251 109. 0.02434043 110. 0.00633932 111. -0.00829559 112. 0.00060013 113. 0.00816638 114. -0.02795589 115. 0.01352066 116. 0.00422127 117. -0.00830093 118. 0.00620586 119. 0.00505327 120. -0.02163704 121. -0.01640330 122. -0.01504721 123. 0.00001979 124. -0.00454421 125. 0.06922703 126. -0.03449358 127. 0.01036286 128. -0.01633561 129. 0.11950945 130. -0.05823800 131. -0.04062329 132. -0.01281449 133. -0.03832938 134. 0.01616135 135. 0.02670563 136. -0.05006169 137. -0.02199437 138. 0.08051682 139. -0.00023566 140. -0.01251455 141. 0.00199358 142. -0.02432630 143. -0.00712120 144. 0.03576886 145. 0.00496276 146. -0.00012506 147. 0.00066047 148. -0.00070153 149. -0.00307423 150. -0.00253102 151. 0.00550388 152. -0.00062375 153. -0.00124098 154. 0.00024830 155. 0.00000408 156. -0.00002380 157. 0.00002100 158. -0.00009369 159. -0.00016003 160. 0.00014384 161. 0.00015031 162. 0.00032197 163. -0.00085702 164. 0.00024780 165. 0.00004818 166. -0.00960625 167. 0.01734972 168. 0.00651529 169. 0.00070147 170. -0.00085687 171. 0.00011842 172. 0.00029218 173. -0.00025586 174. -0.00005410 175. -0.00269538 176. 0.00257281 177. 0.00000286 178. 0.00042336 179. 0.00208847 180. -0.00267884 181. -0.00010913 182. 0.00018451 183. -0.00008613 184. -0.00041536 185. 0.00082750 186. -0.00044541 187. 0.00026017 188. 0.00047468 189. -0.00073490 190. 0.00116786 191. -0.00236728 192. 0.00119728 193. 0.00346812 194. -0.00305750 195. -0.00040880 196. -0.00128814 197. 0.00029556 198. 0.00096887 199. -0.00007646 200. -0.00104410 201. 0.00112454 202. -0.00006093 203. -0.00005737 204. 0.00011677 205. -0.00120284 206. -0.00000429 207. 0.00121172 208. -0.00086344 209. 0.00065490 210. 0.00020866 211. 0.00019693 212. -0.00064026 213. 0.00044876 214. -0.00002183 215. 0.00079527 216. -0.00069638 217. -0.00012818 218. 0.00020598 219. -0.00006637 220. -0.00041186 221. 0.00033700 222. 0.00008093 223. 0.00923896 224. -0.07754880 225. -0.01962985 226. 0.06715791 227. -0.28240246 228. 0.10303661 229. -0.33496673 230. 0.05047233 231. 0.19005534 232. -0.13894906 233. 0.22996053 234. -0.17885425 235. 0.15464120 236. 0.05634704 237. -0.02173026 238. 0.04742642 239. -0.03065088 240. -0.01718538 241. 0.02366020 242. -0.03950084 243. -0.06183260 244. 0.04121348 245. 0.01888172 246. 0.09302177 247. 0.12439071 248. -0.20247108 249. -0.20170619 250. 0.12515560 251. 0.08151353 252. 0.04903742 253. 0.13621302 254. 0.02928301 255. 0.05001000 256. 0.11645861 257. 0.02727350 258. 0.00983396 259. 0.03964761 260. -0.00052843 261. 0.01691111 262. 0.06175912 263. 0.16125851 264. -0.17714457 265. 0.19557326 266. -0.14282982 267. -0.03969929 268. -0.07857442 269. 0.01682226 270. -0.02205286 271. -0.16754740 272. 0.05207966 273. -0.22245217 274. -0.00282512 275. 0.01030227 276. 0.07211829 277. 0.02967288 278. 0.02189113 279. 0.04443156 280. 0.04180712 281. -0.04436919 282. -0.00830545 283. 0.03802158 284. -0.04815472 285. 0.06036216 286. -0.06514718 287. 0.06289405 288. 0.00626812 289. -0.06767907 290. -0.00571959 291. -0.00197834 292. 0.00235651 293. 0.00012658 294. -0.00058236 295. -0.00065610 296. -0.00037305 297. -0.00122513 298. -0.00073809 299. -0.00161344 300. -0.00316931 301. 0.01244378 302. -0.03045826 303. -0.00095150 304. -0.00457184 305. 0.01817948 306. 0.00102848 307. 0.01271669 308. 0.02319712 309. -0.00054656 310. -0.00301587 311. 0.00126947 312. -0.00119984 313. -0.00972939 314. -0.01153951 315. -0.00103669 316. -0.00284682 317. 0.01424825 318. 0.00580420 319. 0.00652311 320. -0.00192094 321. 0.03889100 322. 0.04646993 323. -0.00519124 324. 0.00272586 325. -0.00454861 326. 0.00336849 327. -0.00144080 328. -0.00209142 329. 0.00098682 330. 0.00033620 331. 0.00245043 332. 0.00493486 333. -0.00000962 334. 0.00247482 335. -0.00103518 336. -0.00105670 337. -0.00006561 338. -0.00008713 339. 0.00216712 340. 0.00120618 341. 0.00188774 342. 0.00092680 343. -0.00131285 344. -0.00106620 345. -0.00287180 346. -0.00262515 347. 0.00202316 348. 0.00355623 349. 0.00189201 350. 0.00058660 351. 0.00215184 352. 0.00032678 353. -0.00011578 354. 0.00013894 355. 0.00029431 356. 0.00054903 357. -0.00027147 358. -0.00025105 359. -0.00068453 360. -0.00066411 361. 0.00102992 362. -0.00009578 363. 0.00253401 364. 0.00140831 365. -0.00068568 366. -0.00218005 367. 0.00153196 368. 0.00003758 369. 0.00072007 370. -0.00144991 371. -0.00376648 372. -0.00593645 373. 0.00077377 374. 0.00525898 375. -0.00097868 376. 0.00377757 377. 0.00136997 378. 0.00612622 379. 0.00091637 380. -0.00142917 381. 0.00246443 382. 0.00011889 383. -0.00105602 384. 0.00007202 385. -0.00261851 386. -0.00149047 Lambda that maximizes along the TS mode: 0.00001343 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00010752 step = -0.04999248 In cycle 2: lambdaN = -0.00011677 step = 0.00000926 In cycle 3: lambdaN = -0.00013962 step = 0.00002284 In cycle 4: lambdaN = -0.00018465 step = 0.00004504 In cycle 5: lambdaN = -0.00021292 step = 0.00002827 In cycle 6: lambdaN = -0.00021501 step = 0.00000208 In cycle 7: lambdaN = -0.00021501 step = 0.00000001 Lambda that minimizes along all other modes: -0.00021501 Calculated stepsize too large ( 0.3323 > 0.1000). Scaled with 0.3009. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0120865882 RMS(Int)= 0.0050849358 done Storing new coordinates .... done The predicted energy change is .... 0.002129818 Previously predicted energy change .... 0.009782716 Actually observed energy change .... -0.000104602 Ratio of predicted to observed change .... 0.010692528 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001046020 0.0000050000 NO RMS gradient 0.0003153776 0.0001000000 NO MAX gradient 0.0020039477 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0300916067 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0159 Max(Angles) 0.09 Max(Dihed) 1.72 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3693 -0.000410 -0.0000 1.3692 2. B(C 4,C 1) 1.4311 -0.000547 -0.0001 1.4310 3. B(C 5,C 4) 1.5068 0.000324 -0.0003 1.5065 4. B(H 6,C 5) 1.0936 0.000068 0.0001 1.0936 5. B(H 7,C 5) 1.0908 -0.000068 0.0000 1.0908 6. B(H 8,C 2) 1.0822 -0.000358 0.0000 1.0822 7. B(C 9,C 0) 1.4961 0.000020 -0.0002 1.4959 8. B(H 10,C 9) 1.0944 0.000022 -0.0000 1.0944 9. B(H 11,H 8) 2.7595 -0.001251 0.0159 2.7754 10. B(H 11,C 9) 1.0932 -0.000032 -0.0001 1.0932 11. B(H 12,C 9) 1.0880 -0.000014 0.0000 1.0880 12. B(C 13,C 0) 1.5048 -0.000370 0.0002 1.5050 13. B(H 14,C 13) 1.0870 0.000104 0.0001 1.0870 14. B(H 15,C 13) 1.0899 0.000026 -0.0001 1.0898 15. B(H 16,C 13) 1.0948 -0.000013 -0.0000 1.0947 16. B(C 17,C 3) 1.5140 -0.000546 -0.0002 1.5138 17. B(C 18,C 17) 1.5460 -0.000998 0.0000 1.5460 18. B(C 18,C 5) 1.5293 -0.000428 0.0000 1.5293 19. B(H 19,C 17) 1.0879 0.000010 0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000071 0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000072 -0.0000 1.0870 22. B(C 22,C 3) 1.3746 -0.002004 -0.0002 1.3743 23. B(C 23,C 22) 1.4288 0.001891 0.0001 1.4289 24. B(C 23,C 2) 1.3449 -0.001750 -0.0001 1.3448 25. B(H 24,C 3) 1.0848 0.000049 -0.0000 1.0848 26. B(H 25,C 2) 1.0813 0.000020 -0.0000 1.0812 27. B(H 26,C 23) 1.0834 0.000060 -0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000026 -0.0000 1.0870 29. B(Au 28,C 1) 2.0781 0.000043 -0.0000 2.0781 30. B(P 29,Au 28) 2.2927 0.000123 0.0001 2.2928 31. B(C 30,C 18) 1.5200 -0.000041 0.0000 1.5200 32. B(C 31,C 18) 1.5267 0.000010 0.0000 1.5267 33. B(O 32,C 30) 1.2050 0.000137 0.0000 1.2050 34. B(O 33,C 31) 1.2069 -0.000011 -0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000020 -0.0000 1.3316 36. B(O 35,C 31) 1.3294 0.000036 0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000009 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000000 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000000 0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000002 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000001 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000001 0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000001 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000186 -0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000121 0.0000 1.6073 47. B(O 46,P 29) 1.6049 0.000072 -0.0000 1.6048 48. B(C 48,C 47) 1.3904 0.000013 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000007 -0.0000 1.3880 50. B(C 50,C 49) 1.3851 -0.000040 -0.0001 1.3850 51. B(C 50,O 45) 1.4026 -0.000042 -0.0000 1.4026 52. B(C 51,C 50) 1.3837 -0.000005 0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000013 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000005 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000009 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000008 -0.0000 1.0827 58. B(H 55,H 25) 2.8951 -0.000257 0.0159 2.9111 59. B(H 56,C 51) 1.0825 -0.000000 -0.0000 1.0824 60. B(H 57,C 52) 1.0829 -0.000004 0.0000 1.0829 61. B(H 57,H 20) 3.0561 0.000080 -0.0159 3.0402 62. B(C 59,C 58) 1.3890 -0.000005 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000005 -0.0000 1.3875 64. B(C 61,C 60) 1.3833 0.000140 -0.0001 1.3832 65. B(C 61,O 46) 1.4085 0.000033 -0.0001 1.4085 66. B(C 62,C 61) 1.3822 0.000014 0.0000 1.3822 67. B(C 63,C 62) 1.3891 -0.000007 0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000002 0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000001 0.0000 1.0821 70. B(H 65,C 59) 1.0822 -0.000006 0.0000 1.0822 71. B(H 66,O 32) 2.7759 0.000005 -0.0116 2.7643 72. B(H 66,C 60) 1.0827 0.000051 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000002 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 -0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000016 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000050 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000038 -0.0000 1.3836 78. B(C 72,O 44) 1.4018 0.000089 -0.0000 1.4017 79. B(C 73,C 72) 1.3833 0.000043 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000064 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000038 -0.0000 1.3871 82. B(H 75,H 7) 10.1381 -0.000043 -0.0074 10.1307 83. B(H 75,C 69) 1.0820 0.000080 -0.0000 1.0820 84. B(H 76,C 70) 1.0822 0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000000 0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000007 0.0000 1.0809 87. B(H 79,C 74) 1.0823 0.000004 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.29 -0.000071 0.03 121.31 89. A(C 9,C 0,C 13) 112.92 0.000218 0.05 112.97 90. A(C 1,C 0,C 13) 125.54 -0.000174 -0.06 125.48 91. A(C 4,C 1,Au 28) 117.33 0.000066 -0.01 117.32 92. A(C 0,C 1,Au 28) 124.32 0.000407 0.09 124.40 93. A(C 0,C 1,C 4) 118.32 -0.000446 -0.08 118.25 94. A(H 8,C 2,H 25) 116.93 0.000273 -0.02 116.91 95. A(C 23,C 2,H 25) 122.46 0.000044 0.02 122.48 96. A(H 8,C 2,C 23) 120.53 -0.000327 -0.00 120.53 97. A(C 17,C 3,C 22) 121.82 0.000535 0.01 121.83 98. A(C 22,C 3,H 24) 119.06 -0.000156 0.01 119.07 99. A(C 17,C 3,H 24) 116.00 -0.000315 0.01 116.00 100. A(C 1,C 4,C 5) 121.77 -0.000152 -0.01 121.76 101. A(C 5,C 4,H 21) 112.47 0.000034 0.05 112.52 102. A(C 1,C 4,H 21) 117.84 0.000047 0.02 117.87 103. A(C 4,C 5,H 6) 108.33 -0.000283 -0.08 108.26 104. A(H 6,C 5,C 18) 111.64 -0.000217 -0.04 111.60 105. A(H 6,C 5,H 7) 107.20 -0.000021 -0.00 107.20 106. A(C 4,C 5,C 18) 109.46 0.000023 0.09 109.55 107. A(H 7,C 5,C 18) 109.30 0.000267 0.01 109.31 108. A(C 4,C 5,H 7) 110.90 0.000228 0.01 110.91 109. A(H 10,C 9,H 11) 106.04 -0.000585 -0.02 106.02 110. A(H 11,C 9,H 12) 109.57 0.000078 -0.01 109.56 111. A(C 0,C 9,H 10) 109.32 -0.000447 -0.00 109.32 112. A(C 0,C 9,H 12) 112.63 -0.000007 -0.00 112.63 113. A(H 10,C 9,H 12) 108.68 -0.000037 0.04 108.72 114. A(C 0,C 9,H 11) 110.38 0.000945 -0.01 110.37 115. A(C 0,C 13,H 14) 114.76 0.000031 -0.07 114.69 116. A(H 15,C 13,H 16) 106.64 -0.000001 0.04 106.68 117. A(H 14,C 13,H 16) 107.74 0.000068 -0.01 107.74 118. A(H 14,C 13,H 15) 108.30 0.000029 -0.01 108.28 119. A(C 0,C 13,H 15) 110.21 -0.000035 0.04 110.24 120. A(C 0,C 13,H 16) 108.86 -0.000092 0.02 108.89 121. A(H 19,C 17,H 20) 108.20 -0.000170 0.01 108.21 122. A(C 3,C 17,H 20) 108.26 0.000043 -0.03 108.23 123. A(C 18,C 17,H 20) 109.17 0.000541 -0.01 109.15 124. A(C 3,C 17,H 19) 111.42 0.000945 -0.02 111.40 125. A(C 3,C 17,C 18) 109.40 -0.001527 0.06 109.46 126. A(C 18,C 17,H 19) 110.34 0.000187 -0.02 110.32 127. A(C 30,C 18,C 31) 109.68 -0.000268 0.00 109.68 128. A(C 5,C 18,C 31) 109.30 0.000041 -0.01 109.29 129. A(C 5,C 18,C 17) 105.55 -0.000424 0.03 105.58 130. A(C 17,C 18,C 30) 110.14 -0.000009 0.01 110.15 131. A(C 5,C 18,C 30) 111.56 0.000452 -0.03 111.54 132. A(C 17,C 18,C 31) 110.55 0.000214 -0.01 110.54 133. A(C 23,C 22,H 27) 117.40 0.000098 -0.01 117.39 134. A(C 3,C 22,H 27) 116.66 -0.000123 0.01 116.67 135. A(C 3,C 22,C 23) 125.72 0.000071 0.01 125.73 136. A(C 22,C 23,H 26) 116.93 -0.000059 0.01 116.93 137. A(C 2,C 23,H 26) 119.58 -0.000263 -0.01 119.57 138. A(C 2,C 23,C 22) 123.28 0.000389 0.02 123.30 139. A(C 1,Au 28,P 29) 174.53 -0.000080 0.01 174.54 140. A(O 45,P 29,O 46) 100.25 -0.000160 -0.01 100.24 141. A(O 44,P 29,O 46) 106.47 0.000091 -0.01 106.46 142. A(Au 28,P 29,O 46) 115.45 -0.000243 -0.06 115.39 143. A(O 44,P 29,O 45) 102.46 -0.000101 0.01 102.47 144. A(Au 28,P 29,O 45) 115.00 0.000300 0.08 115.07 145. A(Au 28,P 29,O 44) 115.36 0.000093 -0.00 115.36 146. A(O 32,C 30,O 34) 124.59 0.000037 -0.00 124.59 147. A(C 18,C 30,O 32) 124.92 -0.000034 0.00 124.92 148. A(C 18,C 30,O 34) 110.43 -0.000003 -0.00 110.43 149. A(O 33,C 31,O 35) 124.34 -0.000046 0.00 124.34 150. A(C 18,C 31,O 35) 110.73 0.000022 -0.00 110.73 151. A(C 18,C 31,O 33) 124.87 0.000022 0.00 124.87 152. A(C 30,O 34,C 36) 115.97 -0.000003 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000008 -0.00 116.09 154. A(H 37,C 36,H 38) 110.86 0.000000 -0.00 110.86 155. A(O 34,C 36,H 38) 109.96 0.000001 0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000001 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000000 0.00 109.53 158. A(H 37,C 36,H 39) 110.88 -0.000001 -0.00 110.88 159. A(O 34,C 36,H 39) 110.07 0.000001 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000000 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000000 0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000005 -0.00 105.42 163. A(H 41,C 40,H 42) 109.57 -0.000002 -0.00 109.57 164. A(O 35,C 40,H 42) 110.08 0.000000 -0.00 110.08 165. A(O 35,C 40,H 41) 109.95 -0.000003 0.00 109.95 166. A(P 29,O 44,C 72) 128.91 0.000178 -0.01 128.90 167. A(P 29,O 45,C 50) 118.29 0.000099 -0.01 118.28 168. A(P 29,O 46,C 61) 118.28 0.000001 0.05 118.33 169. A(C 52,C 47,H 53) 120.03 0.000001 0.00 120.03 170. A(C 48,C 47,H 53) 120.03 0.000004 -0.00 120.03 171. A(C 48,C 47,C 52) 119.94 -0.000005 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000007 -0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000001 0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000009 0.00 120.26 175. A(C 50,C 49,H 55) 119.44 -0.000060 -0.00 119.43 176. A(C 48,C 49,H 55) 121.71 0.000047 0.00 121.72 177. A(C 48,C 49,C 50) 118.84 0.000012 0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000010 0.00 121.90 179. A(O 45,C 50,C 51) 119.85 0.000119 0.02 119.86 180. A(O 45,C 50,C 49) 118.24 -0.000128 -0.02 118.22 181. A(C 52,C 51,H 56) 121.52 0.000006 -0.00 121.52 182. A(C 50,C 51,H 56) 119.82 0.000007 0.00 119.82 183. A(C 50,C 51,C 52) 118.65 -0.000012 -0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000009 0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000012 -0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000003 0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000007 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000005 0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000013 -0.00 120.08 190. A(C 60,C 59,H 65) 119.10 -0.000009 -0.00 119.09 191. A(C 58,C 59,H 65) 120.72 0.000003 0.00 120.72 192. A(C 58,C 59,C 60) 120.18 0.000006 0.00 120.19 193. A(C 61,C 60,H 66) 120.47 0.000046 0.01 120.48 194. A(C 59,C 60,H 66) 120.83 -0.000034 -0.01 120.82 195. A(C 59,C 60,C 61) 118.69 -0.000012 0.00 118.69 196. A(C 60,C 61,C 62) 122.18 -0.000031 0.00 122.19 197. A(O 46,C 61,C 62) 119.40 -0.000051 0.02 119.42 198. A(O 46,C 61,C 60) 118.41 0.000081 -0.02 118.39 199. A(C 63,C 62,H 67) 121.43 -0.000007 -0.00 121.43 200. A(C 61,C 62,H 67) 120.06 -0.000004 0.00 120.06 201. A(C 61,C 62,C 63) 118.50 0.000011 -0.00 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000008 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000007 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000014 0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000022 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000010 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000032 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000016 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000005 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000011 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000031 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000019 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000012 -0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000049 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000063 -0.00 122.20 216. A(O 44,C 72,C 71) 115.81 -0.000014 -0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000017 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000008 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000010 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000017 -0.00 120.68 221. A(C 73,C 74,H 79) 119.21 -0.000007 0.00 119.21 222. A(C 69,C 74,H 79) 120.11 -0.000010 -0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -5.72 -0.000439 0.03 -5.69 224. D(Au 28,C 1,C 0,C 13) -179.57 -0.000111 0.06 -179.51 225. D(C 4,C 1,C 0,C 13) 2.47 -0.001062 -0.02 2.45 226. D(C 4,C 1,C 0,C 9) 176.32 -0.001389 -0.05 176.27 227. D(C 5,C 4,C 1,Au 28) 31.00 0.000064 -0.00 30.99 0.28 228. D(H 21,C 4,C 1,Au 28) 177.68 -0.000058 0.11 177.79 229. D(C 5,C 4,C 1,C 0) -150.90 0.000956 0.08 -150.82 0.33 230. D(H 21,C 4,C 1,C 0) -4.22 0.000834 0.19 -4.02 231. D(H 6,C 5,C 4,C 1) 83.46 -0.000189 -0.06 83.41 232. D(H 7,C 5,C 4,H 21) 177.78 -0.000016 -0.12 177.67 233. D(H 7,C 5,C 4,C 1) -33.93 -0.000124 -0.01 -33.94 234. D(H 6,C 5,C 4,H 21) -64.83 -0.000081 -0.16 -64.99 235. D(C 18,C 5,C 4,C 1) -154.60 -0.000617 -0.09 -154.69 236. D(H 10,C 9,C 0,C 13) 59.20 0.000051 -0.40 58.80 237. D(H 10,C 9,C 0,C 1) -115.37 0.000360 -0.37 -115.74 238. D(H 11,C 9,C 0,C 13) -57.07 0.000479 -0.36 -57.44 239. D(H 11,C 9,C 0,C 1) 128.36 0.000788 -0.34 128.02 240. D(H 12,C 9,C 0,C 1) 5.55 -0.000002 -0.32 5.23 241. D(H 16,C 13,C 0,C 1) 92.39 -0.000100 -1.09 91.30 242. D(H 14,C 13,C 0,C 9) 157.29 0.000176 -1.02 156.26 243. D(H 15,C 13,C 0,C 9) 34.72 0.000142 -0.98 33.74 244. D(H 14,C 13,C 0,C 1) -28.42 -0.000141 -1.05 -29.47 245. D(H 15,C 13,C 0,C 1) -150.98 -0.000175 -1.01 -151.99 246. D(H 20,C 17,C 3,C 22) 139.36 0.000538 -0.01 139.34 247. D(C 18,C 17,C 3,C 22) -101.78 0.000343 -0.01 -101.80 248. D(C 18,C 17,C 3,H 24) 98.42 0.000183 -0.11 98.31 249. D(H 19,C 17,C 3,H 24) -139.30 -0.000001 -0.10 -139.40 250. D(H 19,C 17,C 3,C 22) 20.49 0.000159 -0.00 20.49 251. D(C 17,C 18,C 5,H 6) 173.39 0.000043 0.03 173.42 252. D(C 17,C 18,C 5,H 7) -68.18 0.000056 0.01 -68.17 253. D(C 17,C 18,C 5,C 4) 53.45 0.000519 0.09 53.54 254. D(C 30,C 18,C 5,H 7) 51.44 0.000032 0.03 51.46 255. D(C 30,C 18,C 17,H 20) -28.31 -0.000015 0.00 -28.30 256. D(C 30,C 18,C 5,C 4) 173.07 0.000496 0.11 173.18 257. D(C 30,C 18,C 17,C 3) -146.60 0.000508 0.01 -146.59 258. D(C 30,C 18,C 17,H 19) 90.48 0.000222 -0.00 90.47 259. D(C 5,C 18,C 17,H 20) 92.25 0.000270 -0.00 92.24 260. D(C 5,C 18,C 17,H 19) -148.97 0.000507 -0.01 -148.98 261. D(C 5,C 18,C 17,C 3) -26.05 0.000793 0.00 -26.05 262. D(C 30,C 18,C 5,H 6) -66.99 0.000019 0.05 -66.95 263. D(H 27,C 22,C 3,H 24) 171.81 0.000410 0.08 171.89 264. D(H 27,C 22,C 3,C 17) 12.61 0.000270 -0.02 12.59 265. D(C 23,C 22,C 3,H 24) -13.81 0.000996 0.18 -13.63 266. D(C 23,C 22,C 3,C 17) -173.00 0.000856 0.08 -172.93 267. D(H 26,C 23,C 22,H 27) 2.02 -0.000071 0.08 2.09 268. D(H 26,C 23,C 22,C 3) -172.33 -0.000650 -0.02 -172.35 269. D(C 2,C 23,C 22,H 27) 176.73 0.000765 0.13 176.86 270. D(C 2,C 23,C 22,C 3) 2.39 0.000186 0.03 2.42 271. D(H 26,C 23,C 2,H 25) -176.45 -0.000217 0.05 -176.41 272. D(H 26,C 23,C 2,H 8) 0.43 -0.000440 -0.02 0.41 273. D(C 22,C 23,C 2,H 25) 8.96 -0.001086 -0.01 8.96 274. D(C 22,C 23,C 2,H 8) -174.15 -0.001309 -0.07 -174.22 275. D(P 29,Au 28,C 1,C 4) 34.21 0.000403 -1.72 32.48 276. D(P 29,Au 28,C 1,C 0) -143.77 -0.000529 -1.72 -145.50 277. D(O 46,P 29,Au 28,C 1) -73.83 0.000047 1.72 -72.10 278. D(O 45,P 29,Au 28,C 1) 42.23 -0.000123 1.72 43.96 279. D(O 44,P 29,Au 28,C 1) 161.21 0.000053 1.72 162.94 280. D(O 34,C 30,C 18,C 17) -70.52 -0.000126 0.03 -70.49 281. D(O 34,C 30,C 18,C 5) 172.61 0.000127 0.00 172.61 282. D(O 32,C 30,C 18,C 31) -131.37 -0.000044 0.04 -131.33 283. D(O 32,C 30,C 18,C 17) 106.75 -0.000130 0.04 106.79 284. D(O 32,C 30,C 18,C 5) -10.12 0.000123 0.02 -10.10 285. D(O 33,C 31,C 18,C 5) 104.28 -0.000246 0.01 104.30 286. D(O 35,C 31,C 18,C 17) 171.43 0.000173 -0.01 171.42 287. D(O 35,C 31,C 18,C 5) -72.81 -0.000195 0.01 -72.80 288. D(O 33,C 31,C 18,C 30) -133.12 0.000170 -0.02 -133.14 289. D(O 33,C 31,C 18,C 17) -11.48 0.000121 -0.01 -11.49 290. D(C 36,O 34,C 30,C 18) 178.49 -0.000009 0.02 178.50 291. D(C 36,O 34,C 30,O 32) 1.21 -0.000003 0.00 1.21 292. D(C 40,O 35,C 31,O 33) 1.33 0.000029 -0.00 1.33 293. D(C 40,O 35,C 31,C 18) 178.44 -0.000020 -0.00 178.44 294. D(H 39,C 36,O 34,C 30) -60.11 0.000001 -0.01 -60.12 295. D(H 38,C 36,O 34,C 30) 60.65 0.000002 -0.01 60.64 296. D(H 37,C 36,O 34,C 30) -179.77 0.000002 -0.01 -179.77 297. D(H 43,C 40,O 35,C 31) -179.55 -0.000001 -0.05 -179.60 298. D(H 42,C 40,O 35,C 31) -59.91 0.000002 -0.04 -59.96 299. D(H 41,C 40,O 35,C 31) 60.88 -0.000002 -0.05 60.84 300. D(C 72,O 44,P 29,O 46) 32.08 0.000017 -0.05 32.04 301. D(C 72,O 44,P 29,O 45) -72.71 0.000200 -0.04 -72.75 302. D(C 72,O 44,P 29,Au 28) 161.58 -0.000161 -0.14 161.44 303. D(C 50,O 45,P 29,O 46) 91.47 0.000122 -0.01 91.47 304. D(C 50,O 45,P 29,O 44) -158.96 0.000144 -0.02 -158.97 305. D(C 50,O 45,P 29,Au 28) -33.00 0.000369 0.03 -32.98 306. D(C 61,O 46,P 29,O 45) -160.61 -0.000103 0.09 -160.52 307. D(C 61,O 46,P 29,O 44) 93.00 0.000038 0.09 93.09 308. D(C 61,O 46,P 29,Au 28) -36.45 0.000023 0.15 -36.30 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000015 -0.00 0.00 310. D(H 54,C 48,C 47,C 52) 179.01 -0.000028 0.00 179.01 311. D(C 49,C 48,C 47,H 53) -179.33 -0.000016 -0.02 -179.35 312. D(C 49,C 48,C 47,C 52) -0.33 -0.000029 -0.02 -0.34 313. D(H 55,C 49,C 48,H 54) -0.32 -0.000056 0.01 -0.31 314. D(H 55,C 49,C 48,C 47) 179.02 -0.000055 0.03 179.04 315. D(C 50,C 49,C 48,H 54) -179.35 0.000008 -0.00 -179.35 316. D(C 50,C 49,C 48,C 47) -0.01 0.000009 0.01 0.00 317. D(C 51,C 50,C 49,H 55) -178.70 0.000098 -0.00 -178.71 318. D(C 51,C 50,C 49,C 48) 0.35 0.000036 0.01 0.35 319. D(O 45,C 50,C 49,H 55) -0.35 0.000101 0.01 -0.33 320. D(O 45,C 50,C 49,C 48) 178.70 0.000039 0.03 178.73 321. D(C 51,C 50,O 45,P 29) -79.47 0.000418 0.41 -79.05 322. D(C 49,C 50,O 45,P 29) 102.14 0.000417 0.40 102.54 323. D(H 56,C 51,C 50,C 49) 178.46 -0.000008 -0.04 178.42 324. D(H 56,C 51,C 50,O 45) 0.13 -0.000007 -0.06 0.07 325. D(C 52,C 51,C 50,C 49) -0.34 -0.000060 -0.03 -0.36 326. D(C 52,C 51,C 50,O 45) -178.67 -0.000059 -0.04 -178.71 327. D(H 57,C 52,C 51,H 56) 0.26 -0.000003 0.05 0.31 328. D(H 57,C 52,C 51,C 50) 179.04 0.000049 0.03 179.07 329. D(C 47,C 52,C 51,H 56) -178.79 -0.000014 0.04 -178.75 330. D(C 47,C 52,C 51,C 50) -0.01 0.000039 0.02 0.01 331. D(H 57,C 52,C 47,H 53) 0.30 -0.000019 -0.01 0.29 332. D(H 57,C 52,C 47,C 48) -178.70 -0.000006 -0.01 -178.71 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000008 0.00 179.34 334. D(C 51,C 52,C 47,C 48) 0.34 0.000004 -0.00 0.33 335. D(H 65,C 59,C 58,H 64) 0.01 0.000002 -0.00 0.00 336. D(H 65,C 59,C 58,C 63) 179.54 0.000004 -0.01 179.53 337. D(C 60,C 59,C 58,H 64) -179.84 -0.000001 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000002 -0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.47 0.000003 0.03 -0.44 340. D(H 66,C 60,C 59,C 58) 179.37 0.000005 0.02 179.40 341. D(C 61,C 60,C 59,H 65) -180.00 -0.000002 0.02 -179.98 342. D(C 61,C 60,C 59,C 58) -0.15 0.000000 0.01 -0.14 343. D(C 62,C 61,C 60,H 66) -178.92 -0.000007 -0.03 -178.95 344. D(C 62,C 61,C 60,C 59) 0.60 -0.000003 -0.01 0.59 345. D(O 46,C 61,C 60,H 66) 0.02 -0.000010 -0.05 -0.03 346. D(O 46,C 61,C 60,C 59) 179.54 -0.000005 -0.03 179.51 347. D(C 62,C 61,O 46,P 29) -83.00 -0.000017 0.21 -82.79 348. D(C 60,C 61,O 46,P 29) 98.03 -0.000014 0.23 98.26 349. D(C 63,C 62,C 61,O 46) -179.51 0.000004 0.02 -179.48 350. D(H 67,C 62,C 61,C 60) 178.60 0.000001 -0.00 178.59 351. D(H 67,C 62,C 61,O 46) -0.33 0.000002 0.02 -0.32 352. D(C 63,C 62,C 61,C 60) -0.58 0.000003 0.00 -0.57 353. D(H 68,C 63,C 62,H 67) 0.68 0.000001 0.01 0.68 354. D(H 68,C 63,C 62,C 61) 179.84 -0.000001 -0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.06 0.000001 0.01 -179.04 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000001 0.01 0.11 357. D(H 68,C 63,C 58,H 64) 0.13 0.000001 -0.00 0.13 358. D(H 68,C 63,C 58,C 59) -179.41 -0.000001 0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.86 0.000001 -0.01 179.85 360. D(C 62,C 63,C 58,C 59) 0.33 -0.000001 -0.01 0.32 361. D(H 76,C 70,C 69,H 75) 0.08 -0.000002 0.00 0.08 362. D(H 76,C 70,C 69,C 74) -179.65 0.000001 -0.00 -179.65 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000005 -0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.34 -0.000003 -0.00 0.34 365. D(H 77,C 71,C 70,H 76) 0.11 0.000001 0.00 0.12 366. D(H 77,C 71,C 70,C 69) -179.88 0.000004 0.01 -179.87 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000002 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 0.000001 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.36 -0.000002 -0.00 179.35 370. D(C 73,C 72,C 71,C 70) -0.50 0.000001 0.00 -0.50 371. D(O 44,C 72,C 71,H 77) 0.49 0.000010 -0.01 0.48 372. D(O 44,C 72,C 71,C 70) -179.37 0.000013 -0.00 -179.37 373. D(C 73,C 72,O 44,P 29) 39.02 0.000007 -0.02 39.00 374. D(C 71,C 72,O 44,P 29) -142.11 -0.000007 -0.02 -142.13 375. D(H 78,C 73,C 72,C 71) -179.01 0.000001 0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.21 -0.000012 0.00 -0.21 377. D(C 74,C 73,C 72,C 71) 0.69 -0.000001 -0.00 0.69 378. D(C 74,C 73,C 72,O 44) 179.48 -0.000015 0.00 179.49 379. D(H 79,C 74,C 73,H 78) -0.40 -0.000002 -0.00 -0.41 380. D(H 79,C 74,C 73,C 72) 179.90 0.000001 -0.00 179.90 381. D(C 69,C 74,C 73,H 78) 179.34 -0.000003 -0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000001 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 0.000003 0.00 -0.13 384. D(H 79,C 74,C 69,C 70) 179.60 0.000001 0.00 179.60 385. D(C 73,C 74,C 69,H 75) -179.87 0.000005 0.00 -179.87 386. D(C 73,C 74,C 69,C 70) -0.14 0.000002 0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.055 %) Internal coordinates : 0.000 s ( 0.107 %) B/P matrices and projection : 0.037 s (43.959 %) Hessian update/contruction : 0.015 s (18.158 %) Making the step : 0.025 s (29.307 %) Converting the step to Cartesian: 0.004 s ( 4.144 %) Storing new data : 0.000 s ( 0.100 %) Checking convergence : 0.000 s ( 0.224 %) Final printing : 0.003 s ( 3.946 %) Total time : 0.085 s Time for energy+gradient : 1.987 s Time for complete geometry iter : 2.351 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.527092 -0.638435 -3.600140 C -0.347020 -0.645176 -2.242835 C 2.381973 -0.333172 -3.379846 C 1.779499 -1.988860 -0.989117 C -0.192553 -1.907202 -1.586247 C -0.622678 -2.115733 -0.157629 H -1.694483 -2.333058 -0.150589 H -0.473569 -1.209097 0.430174 H 2.503955 0.216713 -4.303977 C -0.777385 0.634572 -4.344680 H -1.777213 0.603833 -4.788600 H -0.079050 0.730108 -5.180316 H -0.705209 1.513429 -3.707317 C -0.630608 -1.859604 -4.473657 H -0.083469 -2.725688 -4.110071 H -0.282078 -1.633228 -5.481121 H -1.684126 -2.143756 -4.562103 C 1.670033 -2.885822 0.225485 C 0.187517 -3.256891 0.458582 H 2.271350 -3.785189 0.110781 H 2.041627 -2.335424 1.090831 H -0.292154 -2.807829 -2.186657 C 2.193572 -2.467248 -2.209105 C 2.462563 -1.675546 -3.367865 H 1.847873 -0.924783 -0.789710 H 2.245557 0.248495 -2.478608 H 2.657967 -2.207614 -4.291137 H 2.236681 -3.547695 -2.320452 Au -0.222769 1.063089 -1.066107 P 0.057917 2.838841 0.356835 C -0.089439 -3.397941 1.946432 C -0.156642 -4.562309 -0.254360 O -0.710143 -2.606792 2.610506 O 0.548923 -5.113078 -1.063858 O 0.500331 -4.490591 2.427615 O -1.370291 -4.981063 0.090774 C 0.341976 -4.722815 3.842270 H 0.884392 -5.639174 4.047614 H -0.712751 -4.834341 4.084581 H 0.758766 -3.890927 4.406110 C -1.828442 -6.192665 -0.545301 H -1.162420 -7.016468 -0.297853 H -1.857976 -6.059630 -1.624697 H -2.822948 -6.367527 -0.149875 O -0.434357 4.238332 -0.199139 O 1.580482 3.146128 0.770033 O -0.603117 2.667972 1.809195 C 4.267438 -0.012199 1.091268 C 4.270157 0.798792 -0.038080 C 3.367049 1.847039 -0.148558 C 2.469138 2.066832 0.882868 C 2.453102 1.277117 2.019062 C 3.363205 0.230525 2.116398 H 4.980303 -0.822082 1.178216 H 4.984485 0.622222 -0.832194 H 3.358396 2.502414 -1.010275 H 1.753722 1.494779 2.816044 H 3.370773 -0.385216 3.007208 C -4.220818 0.642647 2.131335 C -3.026273 -0.020367 2.382130 C -1.818183 0.653163 2.272655 C -1.832382 1.987538 1.908214 C -3.008319 2.671108 1.662370 C -4.210404 1.984407 1.776063 H -5.161547 0.115239 2.220178 H -3.022741 -1.064382 2.667121 H -0.881751 0.148967 2.475206 H -2.980619 3.721690 1.401298 H -5.140636 2.505182 1.589619 C -1.417220 7.756585 1.779688 C -2.150222 7.320944 0.684019 C -1.809174 6.141192 0.039914 C -0.730357 5.412043 0.507842 C 0.022134 5.829982 1.590673 C -0.335684 7.011782 2.226613 H -1.685680 8.676909 2.281378 H -2.991665 7.900203 0.326767 H -2.363165 5.781414 -0.817115 H 0.871110 5.253858 1.930906 H 0.242857 7.350534 3.076320 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -0.996060 -1.206468 -6.803279 1 C 6.0000 0 12.011 -0.655773 -1.219206 -4.238345 2 C 6.0000 0 12.011 4.501276 -0.629603 -6.386984 3 C 6.0000 0 12.011 3.362765 -3.758400 -1.869160 4 C 6.0000 0 12.011 -0.363872 -3.604089 -2.997572 5 C 6.0000 0 12.011 -1.176690 -3.998157 -0.297875 6 H 1.0000 0 1.008 -3.202109 -4.408841 -0.284571 7 H 1.0000 0 1.008 -0.894915 -2.284862 0.812911 8 H 1.0000 0 1.008 4.731789 0.409528 -8.133339 9 C 6.0000 0 12.011 -1.469045 1.199168 -8.210256 10 H 1.0000 0 1.008 -3.358446 1.141079 -9.049143 11 H 1.0000 0 1.008 -0.149383 1.379704 -9.789378 12 H 1.0000 0 1.008 -1.332652 2.859966 -7.005813 13 C 6.0000 0 12.011 -1.191677 -3.514142 -8.453987 14 H 1.0000 0 1.008 -0.157734 -5.150804 -7.766909 15 H 1.0000 0 1.008 -0.533050 -3.086353 -10.357817 16 H 1.0000 0 1.008 -3.182538 -4.051111 -8.621124 17 C 6.0000 0 12.011 3.155905 -5.453413 0.426104 18 C 6.0000 0 12.011 0.354355 -6.154633 0.866594 19 H 1.0000 0 1.008 4.292230 -7.152970 0.209345 20 H 1.0000 0 1.008 3.858117 -4.413312 2.061373 21 H 1.0000 0 1.008 -0.552091 -5.306028 -4.132183 22 C 6.0000 0 12.011 4.145250 -4.662422 -4.174603 23 C 6.0000 0 12.011 4.653569 -3.166323 -6.364342 24 H 1.0000 0 1.008 3.491974 -1.747586 -1.492336 25 H 1.0000 0 1.008 4.243488 0.469588 -4.683891 26 H 1.0000 0 1.008 5.022830 -4.171786 -8.109074 27 H 1.0000 0 1.008 4.226714 -6.704172 -4.385020 28 Au 79.0000 0 196.966 -0.420972 2.008948 -2.014650 29 P 15.0000 0 30.974 0.109448 5.364631 0.674320 30 C 6.0000 0 12.011 -0.169015 -6.421179 3.678223 31 C 6.0000 0 12.011 -0.296010 -8.621515 -0.480670 32 O 8.0000 0 15.999 -1.341976 -4.926123 4.933141 33 O 8.0000 0 15.999 1.037313 -9.662318 -2.010400 34 O 8.0000 0 15.999 0.945488 -8.485987 4.587527 35 O 8.0000 0 15.999 -2.589474 -9.412845 0.171538 36 C 6.0000 0 12.011 0.646242 -8.924826 7.260839 37 H 1.0000 0 1.008 1.671259 -10.656494 7.648883 38 H 1.0000 0 1.008 -1.346905 -9.135580 7.718739 39 H 1.0000 0 1.008 1.433860 -7.352786 8.326342 40 C 6.0000 0 12.011 -3.455254 -11.702441 -1.030470 41 H 1.0000 0 1.008 -2.196655 -13.259202 -0.562861 42 H 1.0000 0 1.008 -3.511066 -11.451042 -3.070233 43 H 1.0000 0 1.008 -5.334598 -12.032883 -0.283223 44 O 8.0000 0 15.999 -0.820816 8.009286 -0.376318 45 O 8.0000 0 15.999 2.986679 5.945319 1.455151 46 O 8.0000 0 15.999 -1.139726 5.041737 3.418883 47 C 6.0000 0 12.011 8.064290 -0.023053 2.062197 48 C 6.0000 0 12.011 8.069427 1.509498 -0.071961 49 C 6.0000 0 12.011 6.362801 3.490397 -0.280735 50 C 6.0000 0 12.011 4.665994 3.905747 1.668380 51 C 6.0000 0 12.011 4.635691 2.413402 3.815474 52 C 6.0000 0 12.011 6.355536 0.435629 3.999413 53 H 1.0000 0 1.008 9.411408 -1.553509 2.226506 54 H 1.0000 0 1.008 9.419313 1.175829 -1.572619 55 H 1.0000 0 1.008 6.346448 4.728878 -1.909143 56 H 1.0000 0 1.008 3.314055 2.824724 5.321551 57 H 1.0000 0 1.008 6.369838 -0.727953 5.682799 58 C 6.0000 0 12.011 -7.976190 1.214427 4.027639 59 C 6.0000 0 12.011 -5.718828 -0.038488 4.501573 60 C 6.0000 0 12.011 -3.435867 1.234298 4.294695 61 C 6.0000 0 12.011 -3.462701 3.755902 3.606001 62 C 6.0000 0 12.011 -5.684898 5.047663 3.141424 63 C 6.0000 0 12.011 -7.956511 3.749985 3.356273 64 H 1.0000 0 1.008 -9.753910 0.217770 4.195528 65 H 1.0000 0 1.008 -5.712152 -2.011391 5.040129 66 H 1.0000 0 1.008 -1.666268 0.281507 4.677461 67 H 1.0000 0 1.008 -5.632554 7.032974 2.648069 68 H 1.0000 0 1.008 -9.714394 4.734108 3.003944 69 C 6.0000 0 12.011 -2.678158 14.657821 3.363123 70 C 6.0000 0 12.011 -4.063330 13.834580 1.292608 71 C 6.0000 0 12.011 -3.418843 11.605171 0.075427 72 C 6.0000 0 12.011 -1.380175 10.227279 0.959682 73 C 6.0000 0 12.011 0.041827 11.017069 3.005936 74 C 6.0000 0 12.011 -0.634352 13.250347 4.207689 75 H 1.0000 0 1.008 -3.185473 16.396981 4.311180 76 H 1.0000 0 1.008 -5.653428 14.929219 0.617500 77 H 1.0000 0 1.008 -4.465734 10.925289 -1.544124 78 H 1.0000 0 1.008 1.646159 9.928352 3.648883 79 H 1.0000 0 1.008 0.458934 13.890495 5.813402 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369214566961 0.00000000 0.00000000 C 1 2 0 2.933321813896 78.20781352 0.00000000 C 2 1 3 2.810583357830 122.95976384 319.32449829 C 2 1 3 1.430971147717 118.25446054 266.87462173 C 5 2 1 1.506466984302 121.76191858 209.16024775 H 6 5 2 1.093639379219 108.26609248 83.41658281 H 6 5 2 1.090749797732 110.91355842 326.06453779 H 3 1 2 1.082252907726 95.76952854 208.65024227 C 1 2 3 1.495839250622 121.30587050 269.41292587 H 10 1 2 1.094379538429 109.32138079 244.25665652 H 10 1 2 1.093199124204 110.36227642 128.01909809 H 10 1 2 1.088039912078 112.62784905 5.22540984 C 1 2 3 1.504991591706 125.47980849 95.58859576 H 14 1 2 1.087041002108 114.69126892 330.52974452 H 14 1 2 1.089817353710 110.24348365 208.01022522 H 14 1 2 1.094744125628 108.88645639 91.30116061 C 4 2 1 1.513862923703 125.90502068 226.28220429 C 6 5 2 1.529173366194 109.52211793 205.32680376 H 18 4 2 1.087933853058 111.42276059 137.08003884 H 18 4 2 1.090800194808 108.23371357 255.93991149 H 5 2 1 1.086987317193 117.86528275 355.96533979 C 4 2 1 1.374293504876 89.90825350 356.85566236 C 3 1 2 1.344844430104 87.49091115 88.20850827 H 4 2 1 1.084757070056 70.16724675 117.97724354 H 3 1 2 1.081284195290 89.62527753 325.66767835 H 24 3 1 1.083379766243 119.56645102 95.63772410 H 23 4 2 1.087024935259 116.67133973 239.00124052 Au 2 1 3 2.078051767965 124.41317265 84.89372175 P 29 2 1 2.292779670754 174.52081153 214.48129809 C 19 6 5 1.519966360985 111.54094263 173.16922073 C 19 6 5 1.526710662284 109.29766313 294.61798296 O 31 19 6 1.205066591604 124.91455897 349.90258217 O 32 19 6 1.206836704647 124.86624367 104.28774432 O 31 19 6 1.331633912663 110.43572733 172.62162663 O 32 19 6 1.329442224574 110.72529002 287.19473375 C 35 31 19 1.442308677280 115.97036182 178.50023064 H 37 35 31 1.084479378603 105.47701369 180.22558911 H 37 35 31 1.087935382263 109.96226437 60.64178504 H 37 35 31 1.087964327629 110.06854439 299.88356609 C 36 32 19 1.443077923841 116.09497143 178.43928443 H 41 36 32 1.087872256477 109.94774839 60.83542215 H 41 36 32 1.087964007988 110.07556218 300.04181093 H 41 36 32 1.084426584066 105.41535795 180.39856361 O 30 29 2 1.584302941296 115.36101214 162.96860156 O 30 29 2 1.607284342714 115.06131635 43.94750540 O 30 29 2 1.604840593499 115.38921598 287.88794263 C 25 4 2 3.197683826692 115.83456662 178.30480089 C 48 25 4 1.390374408194 71.94956053 130.69697697 C 49 48 25 1.388030644261 120.25713653 78.23336198 C 50 49 48 1.385061651677 118.84024932 0.00000000 C 51 50 49 1.383778476046 121.89683095 0.35370137 C 48 25 4 1.388325229819 89.50829401 252.54810339 H 48 25 4 1.082425555017 109.39282035 14.38741852 H 49 48 25 1.082617011668 120.12992609 257.58642078 H 50 49 48 1.082657881153 121.71579222 179.04556381 H 52 51 50 1.082445511173 119.81981821 178.42203344 H 53 48 25 1.082929195790 120.22769519 112.54136521 C 47 30 29 4.158542466660 118.70427318 324.06096993 C 59 47 30 1.389036261379 59.88871205 97.64538523 C 60 59 47 1.387483502688 120.18796243 359.87779924 C 61 60 59 1.383320741161 118.69232444 359.85934013 C 62 61 60 1.382220514779 122.18386426 0.58837918 C 59 47 30 1.388036355108 60.18875522 277.46480592 H 59 47 30 1.082138536428 179.73132635 165.47502451 H 60 59 47 1.082220391756 120.71866395 179.71602204 H 61 60 59 1.082655981288 120.81578853 179.39720675 H 63 62 61 1.082888384007 120.06018461 178.59239913 H 64 59 47 1.082266225654 120.18488307 180.41288228 C 45 30 29 4.154501745443 130.87615935 160.04294248 C 70 45 30 1.388367893465 58.88790585 219.15862284 C 71 70 45 1.386722868880 120.24237782 0.23374189 C 72 71 70 1.383640067607 118.88167969 359.97441783 C 73 72 71 1.383270943122 121.98264061 359.50486560 C 70 45 30 1.387153190208 60.94202658 39.25887300 H 70 45 30 1.082016112084 178.99656122 210.58398461 H 71 70 45 1.082217849403 120.20285068 180.24835888 H 72 71 70 1.082055977825 121.65746109 180.13110342 H 74 73 72 1.080943111042 120.83800902 180.99244306 H 75 70 45 1.082342688004 120.10923982 179.69696719 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.587440550131 0.00000000 0.00000000 C 1 2 0 5.543174890921 78.20781352 0.00000000 C 2 1 3 5.311232822855 122.95976384 319.32449829 C 2 1 3 2.704143574729 118.25446054 266.87462173 C 5 2 1 2.846810030125 121.76191858 209.16024775 H 6 5 2 2.066678915996 108.26609248 83.41658281 H 6 5 2 2.061218398344 110.91355842 326.06453779 H 3 1 2 2.045161603242 95.76952854 208.65024227 C 1 2 3 2.826726524045 121.30587050 269.41292587 H 10 1 2 2.068077614198 109.32138079 244.25665652 H 10 1 2 2.065846954587 110.36227642 128.01909809 H 10 1 2 2.056097456603 112.62784905 5.22540984 C 1 2 3 2.844021942178 125.47980849 95.58859576 H 14 1 2 2.054209790328 114.69126892 330.52974452 H 14 1 2 2.059456334507 110.24348365 208.01022522 H 14 1 2 2.068766584156 108.88645639 91.30116061 C 4 2 1 2.860786330096 125.90502068 226.28220429 C 6 5 2 2.889718873393 109.52211793 205.32680376 H 18 4 2 2.055897034101 111.42276059 137.08003884 H 18 4 2 2.061313635014 108.23371357 255.93991149 H 5 2 1 2.054108340540 117.86528275 355.96533979 C 4 2 1 2.597038351842 89.90825350 356.85566236 C 3 1 2 2.541387665626 87.49091115 88.20850827 H 4 2 1 2.049893784240 70.16724675 117.97724354 H 3 1 2 2.043331002036 89.62527753 325.66767835 H 24 3 1 2.047291057231 119.56645102 95.63772410 H 23 4 2 2.054179428383 116.67133973 239.00124052 Au 2 1 3 3.926948733565 124.41317265 84.89372175 P 29 2 1 4.332725663148 174.52081153 214.48129809 C 19 6 5 2.872320155035 111.54094263 173.16922073 C 19 6 5 2.885065037454 109.29766313 294.61798296 O 31 19 6 2.277245831269 124.91455897 349.90258217 O 32 19 6 2.280590860147 124.86624367 104.28774432 O 31 19 6 2.516423405575 110.43572733 172.62162663 O 32 19 6 2.512281715316 110.72529002 287.19473375 C 35 31 19 2.725568400637 115.97036182 178.50023064 H 37 35 31 2.049369023445 105.47701369 180.22558911 H 37 35 31 2.055899923879 109.96226437 60.64178504 H 37 35 31 2.055954622695 110.06854439 299.88356609 C 36 32 19 2.727022065968 116.09497143 178.43928443 H 41 36 32 2.055780633433 109.94774839 60.83542215 H 41 36 32 2.055954018660 110.07556218 300.04181093 H 41 36 32 2.049269256229 105.41535795 180.39856361 O 30 29 2 2.993898672215 115.36101214 162.96860156 O 30 29 2 3.037327227068 115.06131635 43.94750540 O 30 29 2 3.032709210313 115.38921598 287.88794263 C 25 4 2 6.042746695317 115.83456662 178.30480089 C 48 25 4 2.627426855100 71.94956053 130.69697697 C 49 48 25 2.622997783143 120.25713653 78.23336198 C 50 49 48 2.617387200267 118.84024932 0.00000000 C 51 50 49 2.614962349741 121.89683095 0.35370137 C 48 25 4 2.623554469172 89.50829401 252.54810339 H 48 25 4 2.045487859341 109.39282035 14.38741852 H 49 48 25 2.045849659977 120.12992609 257.58642078 H 50 49 48 2.045926892111 121.71579222 179.04556381 H 52 51 50 2.045525571010 119.81981821 178.42203344 H 53 48 25 2.046439602470 120.22769519 112.54136521 C 47 30 29 7.858506378269 118.70427318 324.06096993 C 59 47 30 2.624898124093 59.88871205 97.64538523 C 60 59 47 2.621963835414 120.18796243 359.87779924 C 61 60 59 2.614097356167 118.69232444 359.85934013 C 62 61 60 2.612018229619 122.18386426 0.58837918 C 59 47 30 2.623008575081 60.18875522 277.46480592 H 59 47 30 2.044945472811 179.73132635 165.47502451 H 60 59 47 2.045100156964 120.71866395 179.71602204 H 61 60 59 2.045923301885 120.81578853 179.39720675 H 63 62 61 2.046362479378 120.06018461 178.59239913 H 64 59 47 2.045186770478 120.18488307 180.41288228 C 45 30 29 7.850870521785 130.87615935 160.04294248 C 70 45 30 2.623635091777 58.88790585 219.15862284 C 71 70 45 2.620526445829 120.24237782 0.23374189 C 72 71 70 2.614700795698 118.88167969 359.97441783 C 73 72 71 2.614003251511 121.98264061 359.50486560 C 70 45 30 2.621339635288 60.94202658 39.25887300 H 70 45 30 2.044714124329 178.99656122 210.58398461 H 71 70 45 2.045095352613 120.20285068 180.24835888 H 72 71 70 2.044789459662 121.65746109 180.13110342 H 74 73 72 2.042686446218 120.83800902 180.99244306 H 75 70 45 2.045331263379 120.10923982 179.69696719 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.871 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430485875 Eh Current gradient norm .... 0.005229818 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044934786 -0.000219432 0.000649020 0.001092859 0.001306146 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04493479 and components: 1. -0.02428562 2. 0.14824040 3. 0.04735192 4. -0.00829633 5. -0.00212565 6. -0.00765754 7. 0.03713870 8. -0.00198019 9. -0.05518391 10. 0.00056556 11. 0.00327846 12. 0.02734550 13. 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320. 0.00202234 321. -0.03850292 322. -0.04616670 323. 0.00515885 324. -0.00284712 325. 0.00450275 326. -0.00350322 327. 0.00148346 328. 0.00214759 329. -0.00096451 330. -0.00030038 331. -0.00246217 332. -0.00495160 333. 0.00001847 334. -0.00247096 335. 0.00105160 336. 0.00108457 337. 0.00006636 338. 0.00009932 339. -0.00217063 340. -0.00119345 341. -0.00190837 342. -0.00093119 343. 0.00128461 344. 0.00105583 345. 0.00282096 346. 0.00259217 347. -0.00191182 348. -0.00342122 349. -0.00184728 350. -0.00058319 351. -0.00212120 352. -0.00030927 353. 0.00012394 354. -0.00014489 355. -0.00028943 356. -0.00055826 357. 0.00027452 358. 0.00024254 359. 0.00069089 360. 0.00065891 361. -0.00102488 362. 0.00010037 363. -0.00253052 364. -0.00140527 365. 0.00068061 366. 0.00217652 367. -0.00153564 368. -0.00003972 369. -0.00071972 370. 0.00144891 371. 0.00375592 372. 0.00592454 373. -0.00079464 374. -0.00526887 375. 0.00098496 376. -0.00375981 377. -0.00136684 378. -0.00611161 379. -0.00092075 380. 0.00142791 381. -0.00246970 382. -0.00012104 383. 0.00105385 384. -0.00007375 385. 0.00261722 386. 0.00148962 Lambda that maximizes along the TS mode: 0.00000756 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00009019 step = -0.05012924 In cycle 2: lambdaN = -0.00008647 step = -0.00000372 In cycle 3: lambdaN = -0.00008644 step = -0.00000004 In cycle 4: lambdaN = -0.00008644 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0501 fct2 99990.0502 fct3 0.0000 lambda1 -0.0502 lambda2 -99990.0502 Using lambda anyway Hessian diagonal increased by 0.0004 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04451535 and components: 1. -0.02428562 2. 0.14824040 3. 0.04735192 4. -0.00829633 5. -0.00212565 6. -0.00765754 7. 0.03713870 8. -0.00198019 9. -0.05518391 10. 0.00056556 11. 0.00327846 12. 0.02734550 13. -0.00253936 14. 0.00376712 15. -0.00214768 16. 0.04934075 17. -0.04864446 18. -0.03264446 19. -0.00109525 20. -0.00118577 21. -0.00126921 22. 0.15469328 23. -0.16115154 24. 0.09466055 25. -0.00570520 26. -0.00605148 27. -0.00609791 28. -0.00148962 29. -0.00901376 30. 0.00629659 31. -0.00156387 32. -0.00075632 33. -0.00101820 34. 0.00191332 35. 0.00020346 36. -0.00379622 37. 0.00013173 38. 0.00000647 39. 0.00004018 40. 0.00000937 41. 0.00028196 42. 0.00006593 43. -0.00015180 44. -0.00017801 45. -0.00329925 46. -0.00081750 47. -0.00526139 48. -0.00038425 49. 0.00058775 50. 0.00158963 51. 0.00459988 52. -0.00040591 53. 0.00027131 54. 0.00000585 55. -0.00008016 56. -0.00007348 57. 0.00004047 58. 0.01895438 59. 0.00010160 60. -0.00023855 61. -0.01667260 62. -0.00002200 63. -0.00010677 64. -0.00208755 65. 0.00273759 66. -0.00011994 67. -0.00013798 68. 0.00039501 69. -0.00000090 70. -0.00077763 71. -0.00142785 72. -0.00120485 73. -0.00008618 74. -0.00003030 75. 0.00040494 76. 0.00053947 77. -0.00030579 78. 0.00258301 79. -0.00041458 80. 0.00080201 81. 0.00055169 82. -0.00879215 83. 0.00196065 84. -0.00001877 85. -0.00001161 86. 0.00046491 87. -0.00008074 88. -0.00462443 89. -0.00436137 90. -0.01435715 91. -0.02702978 92. -0.05241016 93. 0.08341017 94. -0.02082265 95. -0.00621189 96. -0.02386983 97. -0.08890753 98. -0.00814319 99. -0.01003470 100. -0.07729803 101. -0.03250665 102. -0.04299240 103. 0.07801711 104. 0.04290584 105. 0.00276622 106. -0.10713459 107. 0.00571112 108. -0.01911173 109. -0.02437689 110. -0.00635651 111. 0.00829193 112. -0.00060467 113. -0.00811877 114. 0.02797397 115. -0.01351045 116. -0.00418915 117. 0.00829412 118. -0.00622724 119. -0.00501671 120. 0.02158961 121. 0.01641050 122. 0.01514116 123. 0.00002369 124. 0.00454012 125. -0.06936198 126. 0.03449707 127. -0.01046147 128. 0.01633403 129. -0.11959868 130. 0.05842148 131. 0.04065994 132. 0.01278534 133. 0.03828283 134. -0.01617903 135. -0.02659759 136. 0.05011682 137. 0.02197543 138. -0.08051134 139. 0.00040500 140. 0.01241435 141. -0.00200599 142. 0.02443871 143. 0.00723036 144. -0.03577435 145. -0.00506435 146. 0.00010847 147. -0.00060026 148. 0.00066180 149. 0.00306564 150. 0.00252977 151. -0.00549368 152. 0.00063309 153. 0.00123730 154. -0.00025200 155. -0.00000269 156. 0.00002504 157. -0.00001829 158. 0.00009146 159. 0.00016057 160. -0.00013245 161. -0.00015217 162. -0.00032449 163. 0.00085102 164. -0.00024397 165. -0.00005281 166. 0.00957482 167. -0.01760473 168. -0.00636944 169. -0.00070206 170. 0.00085584 171. -0.00011675 172. -0.00029406 173. 0.00025352 174. 0.00005875 175. 0.00269693 176. -0.00256920 177. -0.00000763 178. -0.00042250 179. -0.00210912 180. 0.00269997 181. 0.00011673 182. -0.00019496 183. 0.00008919 184. 0.00042814 185. -0.00083453 186. 0.00043980 187. -0.00027526 188. -0.00046739 189. 0.00074280 190. -0.00122874 191. 0.00248664 192. -0.00125555 193. -0.00356715 194. 0.00309814 195. 0.00046729 196. 0.00131262 197. -0.00010778 198. -0.00118154 199. 0.00009750 200. 0.00108364 201. -0.00118536 202. 0.00004723 203. 0.00004284 204. -0.00008851 205. 0.00120068 206. 0.00000197 207. -0.00120724 208. 0.00086156 209. -0.00065213 210. -0.00020954 211. -0.00020006 212. 0.00064323 213. -0.00044861 214. 0.00002784 215. -0.00079315 216. 0.00068849 217. 0.00012497 218. -0.00020649 219. 0.00007006 220. 0.00040956 221. -0.00033347 222. -0.00008216 223. -0.00909241 224. 0.07754627 225. 0.01985956 226. -0.06677912 227. 0.28281107 228. -0.10261578 229. 0.33516670 230. -0.05026016 231. -0.19017811 232. 0.13886930 233. -0.23001552 234. 0.17870672 235. -0.15497049 236. -0.05660570 237. 0.02131815 238. -0.04765407 239. 0.03026979 240. 0.01682665 241. -0.02437248 242. 0.03870638 243. 0.06103204 244. -0.04189142 245. -0.01956576 246. -0.09307466 247. -0.12441489 248. 0.20248097 249. 0.20162860 250. -0.12526727 251. -0.08159902 252. -0.04911862 253. -0.13604062 254. -0.02917335 255. -0.05021536 256. -0.11609535 257. -0.02754139 258. -0.01001100 259. -0.03974796 260. 0.00045640 261. -0.01707399 262. -0.06165375 263. -0.16128279 264. 0.17715164 265. -0.19550245 266. 0.14293198 267. 0.03976041 268. 0.07853552 269. -0.01683133 270. 0.02194379 271. 0.16755072 272. -0.05195836 273. 0.22252126 274. 0.00301218 275. -0.01107349 276. -0.07266688 277. -0.02828825 278. -0.02055709 279. -0.04303838 280. -0.04172850 281. 0.04441940 282. 0.00848430 283. -0.03785573 284. 0.04829217 285. -0.06039408 286. 0.06522329 287. -0.06294523 288. -0.00631706 289. 0.06777444 290. 0.00578142 291. 0.00195104 292. -0.00235249 293. -0.00010328 294. 0.00057866 295. 0.00065699 296. 0.00037099 297. 0.00118608 298. 0.00071313 299. 0.00158050 300. 0.00307999 301. -0.01246033 302. 0.03043138 303. 0.00097130 304. 0.00457764 305. -0.01822732 306. -0.00060537 307. -0.01237165 308. -0.02278942 309. 0.00054726 310. 0.00302157 311. -0.00130986 312. 0.00116445 313. 0.00974193 314. 0.01159293 315. 0.00102184 316. 0.00287285 317. -0.01425989 318. -0.00578912 319. -0.00644842 320. 0.00202234 321. -0.03850292 322. -0.04616670 323. 0.00515885 324. -0.00284712 325. 0.00450275 326. -0.00350322 327. 0.00148346 328. 0.00214759 329. -0.00096451 330. -0.00030038 331. -0.00246217 332. -0.00495160 333. 0.00001847 334. -0.00247096 335. 0.00105160 336. 0.00108457 337. 0.00006636 338. 0.00009932 339. -0.00217063 340. -0.00119345 341. -0.00190837 342. -0.00093119 343. 0.00128461 344. 0.00105583 345. 0.00282096 346. 0.00259217 347. -0.00191182 348. -0.00342122 349. -0.00184728 350. -0.00058319 351. -0.00212120 352. -0.00030927 353. 0.00012394 354. -0.00014489 355. -0.00028943 356. -0.00055826 357. 0.00027452 358. 0.00024254 359. 0.00069089 360. 0.00065891 361. -0.00102488 362. 0.00010037 363. -0.00253052 364. -0.00140527 365. 0.00068061 366. 0.00217652 367. -0.00153564 368. -0.00003972 369. -0.00071972 370. 0.00144891 371. 0.00375592 372. 0.00592454 373. -0.00079464 374. -0.00526887 375. 0.00098496 376. -0.00375981 377. -0.00136684 378. -0.00611161 379. -0.00092075 380. 0.00142791 381. -0.00246970 382. -0.00012104 383. 0.00105385 384. -0.00007375 385. 0.00261722 386. 0.00148962 Lambda that maximizes along the TS mode: 0.00000763 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00015535 step = 0.00015535 In cycle 2: lambdaN = -0.00017139 step = 0.00001604 In cycle 3: lambdaN = -0.00017145 step = 0.00000005 In cycle 4: lambdaN = -0.00017145 step = 0.00000000 Lambda that minimizes along all other modes: -0.00017145 Calculated stepsize too large ( 0.2343 > 0.1000). Scaled with 0.4267. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0192158106 RMS(Int)= 0.0050624010 done Storing new coordinates .... done The predicted energy change is .... 0.011887868 Previously predicted energy change .... 0.002129818 Actually observed energy change .... -0.000021406 Ratio of predicted to observed change .... 0.010050536 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000214058 0.0000050000 NO RMS gradient 0.0002917858 0.0001000000 NO MAX gradient 0.0017971440 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0426739063 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0226 Max(Angles) 0.11 Max(Dihed) 2.45 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3692 -0.000499 0.0004 1.3696 2. B(C 4,C 1) 1.4310 -0.000468 -0.0002 1.4308 3. B(C 5,C 4) 1.5065 0.000298 0.0000 1.5065 4. B(H 6,C 5) 1.0936 0.000055 0.0000 1.0936 5. B(H 7,C 5) 1.0907 -0.000073 0.0001 1.0908 6. B(H 8,C 2) 1.0823 -0.000281 -0.0000 1.0822 7. B(C 9,C 0) 1.4958 -0.000057 0.0001 1.4959 8. B(H 10,C 9) 1.0944 0.000010 0.0000 1.0944 9. B(H 11,H 8) 2.7755 -0.001089 0.0226 2.7981 10. B(H 11,C 9) 1.0932 -0.000039 -0.0001 1.0931 11. B(H 12,C 9) 1.0880 -0.000003 0.0000 1.0880 12. B(C 13,C 0) 1.5050 -0.000309 0.0001 1.5051 13. B(H 14,C 13) 1.0870 0.000063 0.0001 1.0871 14. B(H 15,C 13) 1.0898 0.000007 -0.0000 1.0898 15. B(H 16,C 13) 1.0947 -0.000001 -0.0000 1.0947 16. B(C 17,C 3) 1.5139 -0.000551 -0.0001 1.5137 17. B(C 18,C 17) 1.5459 -0.001027 0.0002 1.5461 18. B(C 18,C 5) 1.5292 -0.000428 0.0001 1.5293 19. B(H 19,C 17) 1.0879 0.000010 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000078 -0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000043 0.0000 1.0870 22. B(C 22,C 3) 1.3743 -0.001797 -0.0002 1.3741 23. B(C 23,C 22) 1.4289 0.001594 0.0002 1.4291 24. B(C 23,C 2) 1.3448 -0.001521 0.0001 1.3449 25. B(H 24,C 3) 1.0848 0.000013 0.0000 1.0848 26. B(H 25,C 2) 1.0813 0.000023 0.0000 1.0813 27. B(H 26,C 23) 1.0834 0.000045 0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000015 0.0000 1.0870 29. B(Au 28,C 1) 2.0781 0.000036 -0.0002 2.0778 30. B(P 29,Au 28) 2.2928 0.000119 -0.0002 2.2925 31. B(C 30,C 18) 1.5200 -0.000022 0.0000 1.5200 32. B(C 31,C 18) 1.5267 0.000011 -0.0001 1.5266 33. B(O 32,C 30) 1.2051 0.000189 -0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000025 0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000048 -0.0000 1.3316 36. B(O 35,C 31) 1.3294 0.000046 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000014 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000001 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000001 0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000000 0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000002 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000001 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000002 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000186 -0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000069 -0.0001 1.6072 47. B(O 46,P 29) 1.6048 0.000037 0.0001 1.6049 48. B(C 48,C 47) 1.3904 -0.000002 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000017 -0.0000 1.3880 50. B(C 50,C 49) 1.3851 -0.000029 -0.0000 1.3851 51. B(C 50,O 45) 1.4026 -0.000040 -0.0001 1.4025 52. B(C 51,C 50) 1.3838 -0.000006 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 -0.000001 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000011 0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000005 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000006 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000001 -0.0000 1.0827 58. B(H 55,H 25) 2.9111 -0.000217 0.0092 2.9203 59. B(H 56,C 51) 1.0824 -0.000001 -0.0000 1.0824 60. B(H 57,C 52) 1.0829 -0.000006 0.0000 1.0829 61. B(H 57,H 20) 3.0401 0.000079 -0.0004 3.0398 62. B(C 59,C 58) 1.3890 0.000006 -0.0000 1.3890 63. B(C 60,C 59) 1.3875 -0.000043 0.0001 1.3875 64. B(C 61,C 60) 1.3833 0.000078 -0.0000 1.3833 65. B(C 61,O 46) 1.4085 -0.000031 0.0000 1.4085 66. B(C 62,C 61) 1.3822 -0.000004 0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000020 -0.0000 1.3890 68. B(C 63,C 58) 1.3880 0.000042 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000001 -0.0000 1.0821 70. B(H 65,C 59) 1.0822 0.000048 0.0000 1.0823 71. B(H 66,O 32) 2.7644 -0.000096 -0.0054 2.7590 72. B(H 66,C 60) 1.0827 0.000028 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000005 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 -0.000002 -0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000013 -0.0000 1.3884 76. B(C 71,C 70) 1.3867 0.000057 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000042 -0.0000 1.3836 78. B(C 72,O 44) 1.4018 0.000118 -0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000047 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000077 -0.0000 1.3889 81. B(C 74,C 69) 1.3872 0.000040 -0.0000 1.3871 82. B(H 75,H 7) 10.1306 -0.000034 -0.0045 10.1261 83. B(H 75,C 69) 1.0820 0.000092 -0.0001 1.0820 84. B(H 76,C 70) 1.0822 0.000001 0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000000 0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000006 0.0000 1.0809 87. B(H 79,C 74) 1.0823 0.000002 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.31 -0.000078 -0.02 121.29 89. A(C 9,C 0,C 13) 112.96 0.000190 0.01 112.97 90. A(C 1,C 0,C 13) 125.48 -0.000137 -0.03 125.45 91. A(C 4,C 1,Au 28) 117.30 0.000068 -0.04 117.27 92. A(C 0,C 1,Au 28) 124.41 0.000408 0.07 124.48 93. A(C 0,C 1,C 4) 118.25 -0.000452 -0.01 118.24 94. A(H 8,C 2,H 25) 116.91 0.000197 0.01 116.92 95. A(C 23,C 2,H 25) 122.49 0.000093 -0.01 122.48 96. A(H 8,C 2,C 23) 120.53 -0.000300 -0.01 120.52 97. A(C 17,C 3,C 22) 121.86 0.000550 0.00 121.86 98. A(C 22,C 3,H 24) 119.06 -0.000169 0.02 119.08 99. A(C 17,C 3,H 24) 115.99 -0.000326 0.01 116.00 100. A(C 1,C 4,C 5) 121.76 -0.000181 -0.05 121.72 101. A(C 5,C 4,H 21) 112.52 0.000007 0.01 112.53 102. A(C 1,C 4,H 21) 117.87 0.000072 0.02 117.88 103. A(C 4,C 5,H 6) 108.27 -0.000404 -0.02 108.25 104. A(H 6,C 5,C 18) 111.61 -0.000282 -0.01 111.60 105. A(H 6,C 5,H 7) 107.20 0.000016 0.01 107.20 106. A(C 4,C 5,C 18) 109.52 0.000224 0.08 109.60 107. A(H 7,C 5,C 18) 109.31 0.000218 -0.03 109.28 108. A(C 4,C 5,H 7) 110.91 0.000220 -0.02 110.89 109. A(H 10,C 9,H 11) 106.02 -0.000518 0.00 106.02 110. A(H 11,C 9,H 12) 109.56 0.000061 0.00 109.57 111. A(C 0,C 9,H 10) 109.32 -0.000417 -0.04 109.28 112. A(C 0,C 9,H 12) 112.63 -0.000011 -0.00 112.62 113. A(H 10,C 9,H 12) 108.72 -0.000015 -0.01 108.71 114. A(C 0,C 9,H 11) 110.36 0.000854 0.05 110.41 115. A(C 0,C 13,H 14) 114.69 0.000024 -0.03 114.66 116. A(H 15,C 13,H 16) 106.68 -0.000007 0.01 106.68 117. A(H 14,C 13,H 16) 107.73 0.000072 0.01 107.74 118. A(H 14,C 13,H 15) 108.28 0.000017 -0.01 108.28 119. A(C 0,C 13,H 15) 110.24 -0.000013 -0.00 110.24 120. A(C 0,C 13,H 16) 108.89 -0.000092 0.03 108.92 121. A(H 19,C 17,H 20) 108.21 -0.000157 0.01 108.22 122. A(C 3,C 17,H 20) 108.23 0.000070 -0.04 108.19 123. A(C 18,C 17,H 20) 109.16 0.000514 -0.02 109.14 124. A(C 3,C 17,H 19) 111.42 0.000907 -0.04 111.39 125. A(C 3,C 17,C 18) 109.42 -0.001537 0.11 109.54 126. A(C 18,C 17,H 19) 110.34 0.000223 -0.02 110.31 127. A(C 30,C 18,C 31) 109.68 -0.000278 0.07 109.74 128. A(C 5,C 18,C 31) 109.30 0.000072 -0.02 109.28 129. A(C 5,C 18,C 17) 105.56 -0.000464 0.06 105.62 130. A(C 17,C 18,C 30) 110.16 0.000067 -0.06 110.09 131. A(C 5,C 18,C 30) 111.54 0.000412 -0.04 111.50 132. A(C 17,C 18,C 31) 110.55 0.000195 -0.00 110.54 133. A(C 23,C 22,H 27) 117.40 0.000112 -0.00 117.39 134. A(C 3,C 22,H 27) 116.67 -0.000068 0.00 116.67 135. A(C 3,C 22,C 23) 125.71 -0.000002 0.01 125.72 136. A(C 22,C 23,H 26) 116.93 -0.000029 -0.02 116.92 137. A(C 2,C 23,H 26) 119.57 -0.000241 -0.01 119.56 138. A(C 2,C 23,C 22) 123.30 0.000327 0.03 123.33 139. A(C 1,Au 28,P 29) 174.52 0.000000 -0.02 174.50 140. A(O 45,P 29,O 46) 100.25 -0.000241 0.01 100.26 141. A(O 44,P 29,O 46) 106.48 0.000189 0.00 106.48 142. A(Au 28,P 29,O 46) 115.39 -0.000236 -0.10 115.29 143. A(O 44,P 29,O 45) 102.46 -0.000065 -0.03 102.43 144. A(Au 28,P 29,O 45) 115.06 0.000331 0.09 115.15 145. A(Au 28,P 29,O 44) 115.36 0.000010 0.03 115.39 146. A(O 32,C 30,O 34) 124.59 0.000033 -0.00 124.59 147. A(C 18,C 30,O 32) 124.91 -0.000012 -0.01 124.91 148. A(C 18,C 30,O 34) 110.44 -0.000020 0.01 110.44 149. A(O 33,C 31,O 35) 124.34 -0.000048 0.00 124.34 150. A(C 18,C 31,O 35) 110.73 0.000018 0.01 110.73 151. A(C 18,C 31,O 33) 124.87 0.000028 -0.01 124.86 152. A(C 30,O 34,C 36) 115.97 0.000004 -0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000011 -0.00 116.09 154. A(H 37,C 36,H 38) 110.86 -0.000001 0.00 110.86 155. A(O 34,C 36,H 38) 109.96 0.000003 -0.00 109.96 156. A(O 34,C 36,H 37) 105.48 0.000000 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000002 -0.00 109.53 158. A(H 37,C 36,H 39) 110.88 -0.000002 -0.00 110.88 159. A(O 34,C 36,H 39) 110.07 0.000002 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000004 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000001 0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000002 0.00 105.42 163. A(H 41,C 40,H 42) 109.57 -0.000004 0.00 109.57 164. A(O 35,C 40,H 42) 110.08 0.000002 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000003 0.00 109.95 166. A(P 29,O 44,C 72) 128.92 0.000207 -0.03 128.90 167. A(P 29,O 45,C 50) 118.28 -0.000016 0.08 118.35 168. A(P 29,O 46,C 61) 118.33 0.000105 0.00 118.33 169. A(C 52,C 47,H 53) 120.03 -0.000002 0.00 120.03 170. A(C 48,C 47,H 53) 120.03 -0.000001 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 0.000003 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000009 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000005 0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000014 -0.00 120.25 175. A(C 50,C 49,H 55) 119.44 -0.000048 0.00 119.44 176. A(C 48,C 49,H 55) 121.72 0.000036 -0.00 121.71 177. A(C 48,C 49,C 50) 118.84 0.000011 0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000013 0.00 121.90 179. A(O 45,C 50,C 51) 119.86 0.000097 0.01 119.87 180. A(O 45,C 50,C 49) 118.23 -0.000109 -0.01 118.21 181. A(C 52,C 51,H 56) 121.52 0.000006 -0.00 121.51 182. A(C 50,C 51,H 56) 119.82 0.000016 0.01 119.83 183. A(C 50,C 51,C 52) 118.65 -0.000022 -0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000010 -0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000018 0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000009 0.00 120.42 187. A(C 63,C 58,H 64) 119.91 -0.000005 0.01 119.92 188. A(C 59,C 58,H 64) 120.01 -0.000000 -0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000005 -0.01 120.07 190. A(C 60,C 59,H 65) 119.09 0.000018 0.03 119.13 191. A(C 58,C 59,H 65) 120.72 0.000005 -0.05 120.67 192. A(C 58,C 59,C 60) 120.19 -0.000023 0.02 120.20 193. A(C 61,C 60,H 66) 120.49 -0.000047 0.01 120.50 194. A(C 59,C 60,H 66) 120.82 0.000025 0.01 120.82 195. A(C 59,C 60,C 61) 118.69 0.000022 -0.02 118.68 196. A(C 60,C 61,C 62) 122.18 0.000014 0.00 122.19 197. A(O 46,C 61,C 62) 119.41 0.000207 -0.01 119.40 198. A(O 46,C 61,C 60) 118.40 -0.000221 0.01 118.40 199. A(C 63,C 62,H 67) 121.43 0.000021 -0.01 121.42 200. A(C 61,C 62,H 67) 120.06 0.000027 -0.00 120.06 201. A(C 61,C 62,C 63) 118.50 -0.000048 0.01 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000011 0.00 119.47 203. A(C 58,C 63,H 68) 120.18 -0.000019 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000030 -0.01 120.35 205. A(C 74,C 69,H 75) 120.05 0.000023 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000012 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000034 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000016 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000005 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000011 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000036 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000021 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000015 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000054 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000084 -0.01 122.19 216. A(O 44,C 72,C 71) 115.81 -0.000030 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000016 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000009 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000007 -0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000021 -0.00 120.68 221. A(C 73,C 74,H 79) 119.21 -0.000004 0.00 119.22 222. A(C 69,C 74,H 79) 120.11 -0.000016 -0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -5.69 -0.000329 -0.12 -5.82 224. D(Au 28,C 1,C 0,C 13) -179.52 -0.000037 -0.03 -179.55 225. D(C 4,C 1,C 0,C 13) 2.46 -0.000883 -0.28 2.18 226. D(C 4,C 1,C 0,C 9) 176.29 -0.001175 -0.37 175.91 227. D(C 5,C 4,C 1,Au 28) 31.00 0.000230 -0.12 30.88 0.28 228. D(H 21,C 4,C 1,Au 28) 177.80 0.000040 -0.13 177.68 229. D(C 5,C 4,C 1,C 0) -150.84 0.001023 0.12 -150.72 0.34 230. D(H 21,C 4,C 1,C 0) -4.03 0.000833 0.11 -3.92 231. D(H 6,C 5,C 4,C 1) 83.42 -0.000224 -0.06 83.36 232. D(H 7,C 5,C 4,H 21) 177.66 0.000031 -0.04 177.62 233. D(H 7,C 5,C 4,C 1) -33.94 -0.000126 -0.04 -33.98 234. D(H 6,C 5,C 4,H 21) -64.99 -0.000067 -0.06 -65.05 235. D(C 18,C 5,C 4,C 1) -154.67 -0.000685 -0.04 -154.71 236. D(H 10,C 9,C 0,C 13) 58.80 0.000029 0.09 58.89 237. D(H 10,C 9,C 0,C 1) -115.74 0.000304 0.18 -115.56 238. D(H 11,C 9,C 0,C 13) -57.44 0.000411 0.08 -57.36 239. D(H 11,C 9,C 0,C 1) 128.02 0.000686 0.17 128.19 240. D(H 12,C 9,C 0,C 1) 5.23 -0.000013 0.14 5.36 241. D(H 16,C 13,C 0,C 1) 91.30 -0.000100 -0.12 91.18 242. D(H 14,C 13,C 0,C 9) 156.26 0.000143 -0.04 156.22 243. D(H 15,C 13,C 0,C 9) 33.74 0.000114 -0.00 33.74 244. D(H 14,C 13,C 0,C 1) -29.47 -0.000141 -0.13 -29.60 245. D(H 15,C 13,C 0,C 1) -151.99 -0.000170 -0.09 -152.08 246. D(H 20,C 17,C 3,C 22) 139.35 0.000494 -0.10 139.25 247. D(C 18,C 17,C 3,C 22) -101.79 0.000277 -0.09 -101.88 248. D(C 18,C 17,C 3,H 24) 98.30 0.000152 -0.18 98.12 249. D(H 19,C 17,C 3,H 24) -139.41 -0.000020 -0.16 -139.56 250. D(H 19,C 17,C 3,C 22) 20.49 0.000106 -0.06 20.43 251. D(C 17,C 18,C 5,H 6) 173.41 0.000036 -0.01 173.41 252. D(C 17,C 18,C 5,H 7) -68.17 0.000023 -0.03 -68.20 253. D(C 17,C 18,C 5,C 4) 53.53 0.000573 -0.03 53.51 254. D(C 30,C 18,C 5,H 7) 51.46 0.000044 -0.09 51.37 255. D(C 30,C 18,C 17,H 20) -28.30 -0.000049 0.21 -28.09 256. D(C 30,C 18,C 5,C 4) 173.17 0.000594 -0.09 173.08 257. D(C 30,C 18,C 17,C 3) -146.58 0.000462 0.21 -146.37 258. D(C 30,C 18,C 17,H 19) 90.48 0.000208 0.20 90.68 259. D(C 5,C 18,C 17,H 20) 92.24 0.000205 0.16 92.40 260. D(C 5,C 18,C 17,H 19) -148.97 0.000462 0.14 -148.83 261. D(C 5,C 18,C 17,C 3) -26.03 0.000717 0.16 -25.88 262. D(C 30,C 18,C 5,H 6) -66.95 0.000058 -0.07 -67.02 263. D(H 27,C 22,C 3,H 24) 171.89 0.000355 0.10 172.00 264. D(H 27,C 22,C 3,C 17) 12.59 0.000251 0.01 12.60 265. D(C 23,C 22,C 3,H 24) -13.63 0.000888 0.19 -13.44 266. D(C 23,C 22,C 3,C 17) -172.94 0.000783 0.10 -172.84 267. D(H 26,C 23,C 22,H 27) 2.09 -0.000041 0.07 2.17 268. D(H 26,C 23,C 22,C 3) -172.35 -0.000568 -0.02 -172.36 269. D(C 2,C 23,C 22,H 27) 176.86 0.000677 0.20 177.05 270. D(C 2,C 23,C 22,C 3) 2.42 0.000150 0.11 2.53 271. D(H 26,C 23,C 2,H 25) -176.41 -0.000158 -0.01 -176.41 272. D(H 26,C 23,C 2,H 8) 0.42 -0.000381 -0.11 0.31 273. D(C 22,C 23,C 2,H 25) 8.96 -0.000906 -0.13 8.83 274. D(C 22,C 23,C 2,H 8) -174.21 -0.001129 -0.24 -174.45 275. D(P 29,Au 28,C 1,C 4) 32.52 0.000593 -2.45 30.07 276. D(P 29,Au 28,C 1,C 0) -145.52 -0.000236 -2.45 -147.96 277. D(O 46,P 29,Au 28,C 1) -72.11 0.000256 1.97 -70.14 278. D(O 45,P 29,Au 28,C 1) 43.95 0.000007 1.98 45.92 279. D(O 44,P 29,Au 28,C 1) 162.97 0.000190 2.03 165.00 280. D(O 34,C 30,C 18,C 17) -70.50 -0.000140 -0.10 -70.60 281. D(O 34,C 30,C 18,C 5) 172.62 0.000140 -0.11 172.52 282. D(O 32,C 30,C 18,C 31) -131.33 -0.000005 -0.14 -131.46 283. D(O 32,C 30,C 18,C 17) 106.78 -0.000110 -0.13 106.65 284. D(O 32,C 30,C 18,C 5) -10.10 0.000169 -0.14 -10.24 285. D(O 33,C 31,C 18,C 5) 104.29 -0.000248 -0.03 104.26 286. D(O 35,C 31,C 18,C 17) 171.43 0.000199 -0.06 171.37 287. D(O 35,C 31,C 18,C 5) -72.81 -0.000209 0.00 -72.80 288. D(O 33,C 31,C 18,C 30) -133.14 0.000132 -0.05 -133.19 289. D(O 33,C 31,C 18,C 17) -11.48 0.000159 -0.09 -11.57 290. D(C 36,O 34,C 30,C 18) 178.50 0.000007 -0.03 178.47 291. D(C 36,O 34,C 30,O 32) 1.21 -0.000021 0.00 1.21 292. D(C 40,O 35,C 31,O 33) 1.33 0.000021 -0.01 1.32 293. D(C 40,O 35,C 31,C 18) 178.44 -0.000016 -0.04 178.40 294. D(H 39,C 36,O 34,C 30) -60.12 0.000000 0.01 -60.11 295. D(H 38,C 36,O 34,C 30) 60.64 0.000001 0.01 60.65 296. D(H 37,C 36,O 34,C 30) -179.77 0.000002 0.01 -179.76 297. D(H 43,C 40,O 35,C 31) -179.60 -0.000004 -0.02 -179.62 298. D(H 42,C 40,O 35,C 31) -59.96 0.000002 -0.03 -59.98 299. D(H 41,C 40,O 35,C 31) 60.84 -0.000003 -0.02 60.81 300. D(C 72,O 44,P 29,O 46) 32.04 -0.000017 -0.09 31.95 301. D(C 72,O 44,P 29,O 45) -72.76 0.000211 -0.09 -72.84 302. D(C 72,O 44,P 29,Au 28) 161.46 -0.000165 -0.20 161.26 303. D(C 50,O 45,P 29,O 46) 91.45 0.000104 -0.13 91.33 304. D(C 50,O 45,P 29,O 44) -158.97 0.000215 -0.13 -159.10 305. D(C 50,O 45,P 29,Au 28) -32.99 0.000382 -0.06 -33.04 306. D(C 61,O 46,P 29,O 45) -160.52 0.000081 -0.07 -160.59 307. D(C 61,O 46,P 29,O 44) 93.10 0.000186 -0.04 93.06 308. D(C 61,O 46,P 29,Au 28) -36.31 0.000193 -0.01 -36.31 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000016 0.00 0.01 310. D(H 54,C 48,C 47,C 52) 179.01 -0.000017 0.01 179.02 311. D(C 49,C 48,C 47,H 53) -179.35 -0.000027 0.02 -179.33 312. D(C 49,C 48,C 47,C 52) -0.34 -0.000028 0.03 -0.32 313. D(H 55,C 49,C 48,H 54) -0.31 -0.000048 0.02 -0.29 314. D(H 55,C 49,C 48,C 47) 179.05 -0.000037 0.00 179.05 315. D(C 50,C 49,C 48,H 54) -179.35 0.000010 0.02 -179.33 316. D(C 50,C 49,C 48,C 47) 0.00 0.000022 0.00 0.01 317. D(C 51,C 50,C 49,H 55) -178.71 0.000078 -0.03 -178.74 318. D(C 51,C 50,C 49,C 48) 0.35 0.000022 -0.03 0.32 319. D(O 45,C 50,C 49,H 55) -0.34 0.000096 -0.09 -0.42 320. D(O 45,C 50,C 49,C 48) 178.73 0.000040 -0.09 178.64 321. D(C 51,C 50,O 45,P 29) -79.07 0.000465 -0.05 -79.11 322. D(C 49,C 50,O 45,P 29) 102.53 0.000449 0.01 102.53 323. D(H 56,C 51,C 50,C 49) 178.42 0.000004 0.02 178.44 324. D(H 56,C 51,C 50,O 45) 0.07 -0.000012 0.08 0.15 325. D(C 52,C 51,C 50,C 49) -0.36 -0.000057 0.03 -0.33 326. D(C 52,C 51,C 50,O 45) -178.71 -0.000072 0.08 -178.62 327. D(H 57,C 52,C 51,H 56) 0.31 0.000007 0.00 0.31 328. D(H 57,C 52,C 51,C 50) 179.07 0.000069 -0.00 179.06 329. D(C 47,C 52,C 51,H 56) -178.75 -0.000012 0.01 -178.74 330. D(C 47,C 52,C 51,C 50) 0.01 0.000050 0.00 0.01 331. D(H 57,C 52,C 47,H 53) 0.30 -0.000029 -0.01 0.28 332. D(H 57,C 52,C 47,C 48) -178.71 -0.000027 -0.02 -178.74 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000009 -0.02 179.32 334. D(C 51,C 52,C 47,C 48) 0.33 -0.000008 -0.03 0.31 335. D(H 65,C 59,C 58,H 64) 0.00 -0.000007 -0.03 -0.02 336. D(H 65,C 59,C 58,C 63) 179.53 -0.000010 -0.04 179.50 337. D(C 60,C 59,C 58,H 64) -179.83 0.000002 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 -0.000001 -0.01 -0.32 339. D(H 66,C 60,C 59,H 65) -0.44 0.000004 0.04 -0.40 340. D(H 66,C 60,C 59,C 58) 179.40 -0.000005 0.02 179.42 341. D(C 61,C 60,C 59,H 65) -179.98 0.000009 0.04 -179.94 342. D(C 61,C 60,C 59,C 58) -0.14 0.000001 0.01 -0.13 343. D(C 62,C 61,C 60,H 66) -178.95 0.000006 -0.01 -178.96 344. D(C 62,C 61,C 60,C 59) 0.59 0.000000 -0.00 0.59 345. D(O 46,C 61,C 60,H 66) -0.03 -0.000002 -0.01 -0.04 346. D(O 46,C 61,C 60,C 59) 179.51 -0.000008 -0.01 179.50 347. D(C 62,C 61,O 46,P 29) -82.79 0.000010 0.24 -82.56 348. D(C 60,C 61,O 46,P 29) 98.26 0.000020 0.24 98.50 349. D(C 63,C 62,C 61,O 46) -179.48 0.000012 -0.01 -179.49 350. D(H 67,C 62,C 61,C 60) 178.59 -0.000005 -0.02 178.58 351. D(H 67,C 62,C 61,O 46) -0.32 0.000008 -0.01 -0.33 352. D(C 63,C 62,C 61,C 60) -0.57 -0.000001 -0.01 -0.58 353. D(H 68,C 63,C 62,H 67) 0.68 0.000002 0.01 0.69 354. D(H 68,C 63,C 62,C 61) 179.84 -0.000002 0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.04 0.000004 0.02 -179.02 356. D(C 58,C 63,C 62,C 61) 0.11 0.000000 0.02 0.12 357. D(H 68,C 63,C 58,H 64) 0.13 -0.000000 -0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 0.000003 0.01 -179.40 359. D(C 62,C 63,C 58,H 64) 179.85 -0.000002 -0.02 179.84 360. D(C 62,C 63,C 58,C 59) 0.32 0.000001 -0.00 0.32 361. D(H 76,C 70,C 69,H 75) 0.08 -0.000002 0.00 0.08 362. D(H 76,C 70,C 69,C 74) -179.65 -0.000000 -0.00 -179.65 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000004 0.01 -179.93 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000002 0.00 0.34 365. D(H 77,C 71,C 70,H 76) 0.12 0.000000 0.01 0.12 366. D(H 77,C 71,C 70,C 69) -179.87 0.000002 0.00 -179.87 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000001 0.01 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 0.000001 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.35 -0.000001 -0.00 179.35 370. D(C 73,C 72,C 71,C 70) -0.50 -0.000000 -0.00 -0.50 371. D(O 44,C 72,C 71,H 77) 0.48 0.000007 -0.01 0.47 372. D(O 44,C 72,C 71,C 70) -179.36 0.000008 -0.01 -179.38 373. D(C 73,C 72,O 44,P 29) 39.00 0.000005 0.05 39.04 374. D(C 71,C 72,O 44,P 29) -142.14 -0.000005 0.05 -142.08 375. D(H 78,C 73,C 72,C 71) -179.01 0.000002 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.21 -0.000008 0.01 -0.20 377. D(C 74,C 73,C 72,C 71) 0.69 0.000000 0.01 0.69 378. D(C 74,C 73,C 72,O 44) 179.48 -0.000010 0.01 179.50 379. D(H 79,C 74,C 73,H 78) -0.41 -0.000003 -0.00 -0.41 380. D(H 79,C 74,C 73,C 72) 179.90 -0.000001 -0.01 179.89 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000004 0.01 179.34 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000002 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 0.000003 0.00 -0.13 384. D(H 79,C 74,C 69,C 70) 179.60 0.000002 0.01 179.60 385. D(C 73,C 74,C 69,H 75) -179.86 0.000004 -0.01 -179.87 386. D(C 73,C 74,C 69,C 70) -0.14 0.000002 -0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.048 %) Internal coordinates : 0.000 s ( 0.096 %) B/P matrices and projection : 0.039 s (40.022 %) Hessian update/contruction : 0.016 s (16.401 %) Making the step : 0.036 s (36.300 %) Converting the step to Cartesian: 0.003 s ( 3.548 %) Storing new data : 0.000 s ( 0.083 %) Checking convergence : 0.000 s ( 0.185 %) Final printing : 0.003 s ( 3.315 %) Total time : 0.098 s Time for energy+gradient : 1.885 s Time for complete geometry iter : 2.250 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.536424 -0.639673 -3.600272 C -0.348133 -0.644247 -2.243747 C 2.381278 -0.330730 -3.390416 C 1.783758 -1.988723 -0.998665 C -0.191890 -1.905801 -1.586730 C -0.614713 -2.113244 -0.155696 H -1.686851 -2.328698 -0.142716 H -0.460846 -1.206543 0.430896 H 2.503910 0.219847 -4.314057 C -0.796376 0.631654 -4.344462 H -1.800015 0.597132 -4.779435 H -0.105774 0.728433 -5.186219 H -0.721602 1.511525 -3.708798 C -0.642074 -1.862594 -4.471274 H -0.088565 -2.725767 -4.110240 H -0.301716 -1.636514 -5.481565 H -1.694997 -2.151270 -4.551559 C 1.679278 -2.887131 0.215164 C 0.197274 -3.255247 0.457109 H 2.277873 -3.787627 0.095275 H 2.057690 -2.338772 1.078977 H -0.295452 -2.806800 -2.185971 C 2.190799 -2.466118 -2.221277 C 2.456393 -1.673486 -3.380418 H 1.852877 -0.924808 -0.798537 H 2.250287 0.250155 -2.487905 H 2.646268 -2.205099 -4.305110 H 2.231943 -3.546511 -2.334114 Au -0.219126 1.064920 -1.069019 P 0.061014 2.838059 0.357087 C -0.070670 -3.393055 1.946941 C -0.153390 -4.560747 -0.252325 O -0.683692 -2.598606 2.613953 O 0.546141 -5.113063 -1.066014 O 0.518222 -4.487114 2.425982 O -1.365500 -4.977323 0.100741 C 0.368686 -4.716247 3.842078 H 0.909152 -5.634213 4.045374 H -0.684764 -4.823479 4.091777 H 0.792331 -3.884887 4.401580 C -1.829722 -6.188351 -0.532003 H -1.163289 -7.013118 -0.288937 H -1.866351 -6.055409 -1.611191 H -2.821831 -6.361676 -0.129909 O -0.425762 4.239979 -0.197672 O 1.582054 3.141536 0.778218 O -0.607370 2.665359 1.805907 C 4.263443 -0.020084 1.111386 C 4.272724 0.791611 -0.017376 C 3.370953 1.840547 -0.131870 C 2.467874 2.060464 0.894977 C 2.444895 1.269761 2.030363 C 3.353656 0.222348 2.131674 H 4.975404 -0.830411 1.201665 H 4.991229 0.615186 -0.807742 H 3.367233 2.496458 -0.993215 H 1.741333 1.487151 2.823717 H 3.355785 -0.394277 3.021882 C -4.232280 0.649818 2.106742 C -3.041032 -0.015690 2.366422 C -1.830412 0.654483 2.263946 C -1.838953 1.988231 1.897707 C -3.011527 2.674464 1.643312 C -4.216131 1.991038 1.749751 H -5.174851 0.124840 2.190206 H -3.042870 -1.059195 2.653418 H -0.896593 0.148373 2.473147 H -2.979441 3.724687 1.381321 H -5.143767 2.513963 1.556524 C -1.415412 7.752809 1.787192 C -2.143050 7.321562 0.686229 C -1.799804 6.143577 0.040076 C -0.724241 5.411782 0.511338 C 0.022979 5.825410 1.599458 C -0.336999 7.005461 2.237378 H -1.685627 8.671672 2.290547 H -2.982041 7.902828 0.326478 H -2.349601 5.787194 -0.821070 H 0.869514 5.247230 1.942281 H 0.237278 7.340799 3.091326 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.013695 -1.208807 -6.803528 1 C 6.0000 0 12.011 -0.657876 -1.217450 -4.240068 2 C 6.0000 0 12.011 4.499964 -0.624990 -6.406958 3 C 6.0000 0 12.011 3.370813 -3.758143 -1.887203 4 C 6.0000 0 12.011 -0.362620 -3.601442 -2.998485 5 C 6.0000 0 12.011 -1.161639 -3.993453 -0.294222 6 H 1.0000 0 1.008 -3.187686 -4.400602 -0.269694 7 H 1.0000 0 1.008 -0.870873 -2.280036 0.814276 8 H 1.0000 0 1.008 4.731705 0.415451 -8.152385 9 C 6.0000 0 12.011 -1.504933 1.193653 -8.209843 10 H 1.0000 0 1.008 -3.401536 1.128416 -9.031823 11 H 1.0000 0 1.008 -0.199884 1.376539 -9.800533 12 H 1.0000 0 1.008 -1.363631 2.856369 -7.008613 13 C 6.0000 0 12.011 -1.213344 -3.519793 -8.449483 14 H 1.0000 0 1.008 -0.167364 -5.150953 -7.767228 15 H 1.0000 0 1.008 -0.570160 -3.092564 -10.358657 16 H 1.0000 0 1.008 -3.203080 -4.065311 -8.601199 17 C 6.0000 0 12.011 3.173375 -5.455886 0.406602 18 C 6.0000 0 12.011 0.372793 -6.151525 0.863810 19 H 1.0000 0 1.008 4.304556 -7.157577 0.180044 20 H 1.0000 0 1.008 3.888470 -4.419639 2.038971 21 H 1.0000 0 1.008 -0.558323 -5.304084 -4.130887 22 C 6.0000 0 12.011 4.140010 -4.660288 -4.197604 23 C 6.0000 0 12.011 4.641909 -3.162431 -6.388063 24 H 1.0000 0 1.008 3.501431 -1.747633 -1.509015 25 H 1.0000 0 1.008 4.252427 0.472724 -4.701458 26 H 1.0000 0 1.008 5.000722 -4.167034 -8.135480 27 H 1.0000 0 1.008 4.217761 -6.701934 -4.410837 28 Au 79.0000 0 196.966 -0.414089 2.012407 -2.020154 29 P 15.0000 0 30.974 0.115301 5.363154 0.674797 30 C 6.0000 0 12.011 -0.133548 -6.411945 3.679185 31 C 6.0000 0 12.011 -0.289866 -8.618564 -0.476825 32 O 8.0000 0 15.999 -1.291990 -4.910653 4.939656 33 O 8.0000 0 15.999 1.032056 -9.662288 -2.014475 34 O 8.0000 0 15.999 0.979297 -8.479417 4.584441 35 O 8.0000 0 15.999 -2.580420 -9.405777 0.190373 36 C 6.0000 0 12.011 0.696715 -8.912415 7.260475 37 H 1.0000 0 1.008 1.718049 -10.647120 7.644649 38 H 1.0000 0 1.008 -1.294017 -9.115054 7.732338 39 H 1.0000 0 1.008 1.497288 -7.341373 8.317780 40 C 6.0000 0 12.011 -3.457674 -11.694289 -1.005340 41 H 1.0000 0 1.008 -2.198297 -13.252872 -0.546012 42 H 1.0000 0 1.008 -3.526893 -11.443064 -3.044710 43 H 1.0000 0 1.008 -5.332487 -12.021825 -0.245493 44 O 8.0000 0 15.999 -0.804574 8.012399 -0.373546 45 O 8.0000 0 15.999 2.989649 5.936643 1.470620 46 O 8.0000 0 15.999 -1.147764 5.036798 3.412670 47 C 6.0000 0 12.011 8.056740 -0.037954 2.100216 48 C 6.0000 0 12.011 8.074279 1.495928 -0.032835 49 C 6.0000 0 12.011 6.370177 3.478131 -0.249198 50 C 6.0000 0 12.011 4.663607 3.893713 1.691262 51 C 6.0000 0 12.011 4.620183 2.399501 3.836831 52 C 6.0000 0 12.011 6.337492 0.420177 4.028281 53 H 1.0000 0 1.008 9.402151 -1.569250 2.270817 54 H 1.0000 0 1.008 9.432056 1.162533 -1.526411 55 H 1.0000 0 1.008 6.363149 4.717622 -1.876904 56 H 1.0000 0 1.008 3.290642 2.810308 5.336052 57 H 1.0000 0 1.008 6.341515 -0.745075 5.710528 58 C 6.0000 0 12.011 -7.997850 1.227978 3.981165 59 C 6.0000 0 12.011 -5.746717 -0.029651 4.471890 60 C 6.0000 0 12.011 -3.458978 1.236793 4.278238 61 C 6.0000 0 12.011 -3.475117 3.757212 3.586146 62 C 6.0000 0 12.011 -5.690961 5.054005 3.105410 63 C 6.0000 0 12.011 -7.967332 3.762517 3.306549 64 H 1.0000 0 1.008 -9.779051 0.235913 4.138890 65 H 1.0000 0 1.008 -5.750191 -2.001588 5.014233 66 H 1.0000 0 1.008 -1.694315 0.280385 4.673570 67 H 1.0000 0 1.008 -5.630328 7.038639 2.610319 68 H 1.0000 0 1.008 -9.720311 4.750702 2.941405 69 C 6.0000 0 12.011 -2.674741 14.650685 3.377303 70 C 6.0000 0 12.011 -4.049777 13.835747 1.296786 71 C 6.0000 0 12.011 -3.401136 11.609679 0.075732 72 C 6.0000 0 12.011 -1.368617 10.226786 0.966289 73 C 6.0000 0 12.011 0.043423 11.008430 3.022537 74 C 6.0000 0 12.011 -0.636837 13.238403 4.228032 75 H 1.0000 0 1.008 -3.185374 16.387085 4.328506 76 H 1.0000 0 1.008 -5.635241 14.934180 0.616954 77 H 1.0000 0 1.008 -4.440102 10.936211 -1.551598 78 H 1.0000 0 1.008 1.643144 9.915828 3.670379 79 H 1.0000 0 1.008 0.448390 13.872100 5.841760 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369537696762 0.00000000 0.00000000 C 1 2 0 2.941508654407 78.07174429 0.00000000 C 2 1 3 2.811193007255 122.99416979 319.18223301 C 2 1 3 1.430944369549 118.21248629 266.72575097 C 5 2 1 1.506542886532 121.79536476 209.22208754 H 6 5 2 1.093649396861 108.27251296 83.37547823 H 6 5 2 1.090812208835 110.90142859 326.02833977 H 3 1 2 1.082259603183 96.02362954 208.74041859 C 1 2 3 1.495883003566 121.29841175 269.23038021 H 10 1 2 1.094387662019 109.28644258 244.43226706 H 10 1 2 1.093092934473 110.39915570 128.18511920 H 10 1 2 1.088040877914 112.62439842 5.36134001 C 1 2 3 1.505105590232 125.46015954 95.49714109 H 14 1 2 1.087098999536 114.65912703 330.40235546 H 14 1 2 1.089790741883 110.24295044 207.91829845 H 14 1 2 1.094726835405 108.91781739 91.18300025 C 4 2 1 1.513747900088 125.91984619 226.53175847 C 6 5 2 1.529385753158 109.53692085 205.31840467 H 18 4 2 1.087925943813 111.40186743 136.86712653 H 18 4 2 1.090900936545 108.22048799 255.70548304 H 5 2 1 1.087020993919 117.85491090 356.04398972 C 4 2 1 1.374178971749 89.81254373 357.01527666 C 3 1 2 1.344892527911 87.19528932 88.32934814 H 4 2 1 1.084779027254 70.18224629 118.19763936 H 3 1 2 1.081255132196 89.75976321 325.79579478 H 24 3 1 1.083384422406 119.56168294 95.65140028 H 23 4 2 1.087047743194 116.66934677 239.05335595 Au 2 1 3 2.077950689780 124.45417132 84.92478954 P 29 2 1 2.292658298030 174.48993140 211.91852010 C 19 6 5 1.519995205316 111.52107823 173.06619603 C 19 6 5 1.526628081029 109.29273745 294.55780890 O 31 19 6 1.204927698461 124.92419866 349.78123994 O 32 19 6 1.206849693590 124.85750227 104.23787079 O 31 19 6 1.331630649834 110.43430751 172.53155087 O 32 19 6 1.329435761832 110.73046729 287.17250256 C 35 31 19 1.442286343692 115.96877260 178.46829889 H 37 35 31 1.084479704998 105.47749908 180.23601459 H 37 35 31 1.087936306766 109.96224717 60.65135496 H 37 35 31 1.087968615052 110.06924936 299.89423726 C 36 32 19 1.443072165282 116.09209395 178.40007985 H 41 36 32 1.087866785203 109.95016317 60.81114362 H 41 36 32 1.087962616495 110.07310624 300.01664639 H 41 36 32 1.084435226638 105.41762036 180.37819774 O 30 29 2 1.584326176445 115.40449635 164.98572522 O 30 29 2 1.607174786751 115.12990039 45.89334565 O 30 29 2 1.604881006433 115.30463564 289.84357475 C 21 18 4 3.200423589828 127.68133260 331.48737443 C 48 21 18 1.390337943732 114.79339965 32.87487522 C 49 48 21 1.388008902845 120.25342928 81.76121315 C 50 49 48 1.385037165577 118.84548308 0.00000000 C 51 50 49 1.383777711613 121.89769219 0.32129626 C 48 21 18 1.388334733209 71.47679402 148.02599463 H 48 21 18 1.082436362577 84.93973953 272.04916959 H 49 48 21 1.082613977642 120.13199214 261.10217753 H 50 49 48 1.082657883250 121.71498296 179.05123315 H 52 51 50 1.082436537033 119.82848502 178.44856874 H 53 48 21 1.082912379529 120.22549511 72.75162836 C 47 30 29 4.158470020011 118.71795896 324.03942425 C 59 47 30 1.389031110322 59.87892953 97.90198772 C 60 59 47 1.387527759403 120.20177099 359.87085706 C 61 60 59 1.383144702885 118.67998769 359.87419273 C 62 61 60 1.382231307133 122.18865096 0.58705348 C 59 47 30 1.388011407937 60.19218805 277.71535296 H 59 47 30 1.082131745904 179.72190667 164.43606908 H 60 59 47 1.082252657667 120.66933211 179.68219919 H 61 60 59 1.082557165538 120.83343318 179.41373008 H 63 62 61 1.082883755319 120.05863366 178.57510552 H 64 59 47 1.082264126787 120.18775678 180.41811919 C 45 30 29 4.154402892860 130.85238446 159.84756951 C 70 45 30 1.388361759245 58.89093670 219.20887377 C 71 70 45 1.386715632145 120.24092016 0.22990153 C 72 71 70 1.383635621711 118.88089878 359.97443061 C 73 72 71 1.383267725844 121.98402932 359.50057180 C 70 45 30 1.387144207274 60.94138080 39.31585357 H 70 45 30 1.081985210274 179.00101669 211.15728564 H 71 70 45 1.082218640397 120.20409472 180.23899052 H 72 71 70 1.082062161827 121.65759379 180.13173113 H 74 73 72 1.080944904915 120.83589700 180.99053272 H 75 70 45 1.082346068239 120.10779230 179.71039526 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588051176962 0.00000000 0.00000000 C 1 2 0 5.558645777388 78.07174429 0.00000000 C 2 1 3 5.312384893307 122.99416979 319.18223301 C 2 1 3 2.704092971323 118.21248629 266.72575097 C 5 2 1 2.846953464552 121.79536476 209.22208754 H 6 5 2 2.066697846596 108.27251296 83.37547823 H 6 5 2 2.061336338235 110.90142859 326.02833977 H 3 1 2 2.045174255822 96.02362954 208.74041859 C 1 2 3 2.826809205128 121.29841175 269.23038021 H 10 1 2 2.068092965558 109.28644258 244.43226706 H 10 1 2 2.065646285078 110.39915570 128.18511920 H 10 1 2 2.056099281769 112.62439842 5.36134001 C 1 2 3 2.844237368173 125.46015954 95.49714109 H 14 1 2 2.054319389582 114.65912703 330.40235546 H 14 1 2 2.059406045442 110.24295044 207.91829845 H 14 1 2 2.068733910370 108.91781739 91.18300025 C 4 2 1 2.860568966966 125.91984619 226.53175847 C 6 5 2 2.890120226589 109.53692085 205.31840467 H 18 4 2 2.055882087795 111.40186743 136.86712653 H 18 4 2 2.061504009308 108.22048799 255.70548304 H 5 2 1 2.054171980329 117.85491090 356.04398972 C 4 2 1 2.596821915599 89.81254373 357.01527666 C 3 1 2 2.541478557309 87.19528932 88.32934814 H 4 2 1 2.049935277331 70.18224629 118.19763936 H 3 1 2 2.043276080747 89.75976321 325.79579478 H 24 3 1 2.047299856105 119.56168294 95.65140028 H 23 4 2 2.054222529133 116.66934677 239.05335595 Au 2 1 3 3.926757723478 124.45417132 84.92478954 P 29 2 1 4.332496301939 174.48993140 211.91852010 C 19 6 5 2.872374662922 111.52107823 173.06619603 C 19 6 5 2.884908981498 109.29273745 294.55780890 O 31 19 6 2.276983361267 124.92419866 349.78123994 O 32 19 6 2.280615405692 124.85750227 104.23787079 O 31 19 6 2.516417239723 110.43430751 172.53155087 O 32 19 6 2.512269502503 110.73046729 287.17250256 C 35 31 19 2.725526196273 115.96877260 178.46829889 H 37 35 31 2.049369640243 105.47749908 180.23601459 H 37 35 31 2.055901670937 109.96224717 60.65135496 H 37 35 31 2.055962724749 110.06924936 299.89423726 C 36 32 19 2.727011183868 116.09209395 178.40007985 H 41 36 32 2.055770294224 109.95016317 60.81114362 H 41 36 32 2.055951389120 110.07310624 300.01664639 H 41 36 32 2.049285588323 105.41762036 180.37819774 O 30 29 2 2.993942580284 115.40449635 164.98572522 O 30 29 2 3.037120196303 115.12990039 45.89334565 O 30 29 2 3.032785579691 115.30463564 289.84357475 C 21 18 4 6.047924097315 127.68133260 331.48737443 C 48 21 18 2.627357947252 114.79339965 32.87487522 C 49 48 21 2.622956697822 120.25342928 81.76121315 C 50 49 48 2.617340928243 118.84548308 0.00000000 C 51 50 49 2.614960905172 121.89769219 0.32129626 C 48 21 18 2.623572427976 71.47679402 148.02599463 H 48 21 18 2.045508282668 84.93973953 272.04916959 H 49 48 21 2.045843926499 120.13199214 261.10217753 H 50 49 48 2.045926896073 121.71498296 179.05123315 H 52 51 50 2.045508612342 119.82848502 178.44856874 H 53 48 21 2.046407824342 120.22549511 72.75162836 C 47 30 29 7.858369473943 118.71795896 324.03942425 C 59 47 30 2.624888390004 59.87892953 97.90198772 C 60 59 47 2.622047468486 120.20177099 359.87085706 C 61 60 59 2.613764692037 118.67998769 359.87419273 C 62 61 60 2.612038624212 122.18865096 0.58705348 C 59 47 30 2.622961431759 60.19218805 277.71535296 H 59 47 30 2.044932640582 179.72190667 164.43606908 H 60 59 47 2.045161130699 120.66933211 179.68219919 H 61 60 59 2.045736567182 120.83343318 179.41373008 H 63 62 61 2.046353732424 120.05863366 178.57510552 H 64 59 47 2.045182804196 120.18775678 180.41811919 C 45 30 29 7.850683717476 130.85238446 159.84756951 C 70 45 30 2.623623499782 58.89093670 219.20887377 C 71 70 45 2.620512770382 120.24092016 0.22990153 C 72 71 70 2.614692394171 118.88089878 359.97443061 C 73 72 71 2.613997171737 121.98402932 359.50057180 C 70 45 30 2.621322660003 60.94138080 39.31585357 H 70 45 30 2.044655728372 179.00101669 211.15728564 H 71 70 45 2.045096847375 120.20409472 180.23899052 H 72 71 70 2.044801145733 121.65759379 180.13173113 H 74 73 72 2.042689836147 120.83589700 180.99053272 H 75 70 45 2.045337651099 120.10779230 179.71039526 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 2.513 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430494413 Eh Current gradient norm .... 0.004775511 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044942792 -0.000187707 0.000695133 0.001128128 0.001300686 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04494279 and components: 1. 0.02414081 2. -0.14812194 3. -0.04734528 4. 0.00829849 5. 0.00212255 6. 0.00764279 7. -0.03716918 8. 0.00198637 9. 0.05612768 10. -0.00055942 11. -0.00327791 12. -0.02736409 13. 0.00253368 14. -0.00376375 15. 0.00214413 16. -0.04933250 17. 0.04861892 18. 0.03265530 19. 0.00109810 20. 0.00119376 21. 0.00126490 22. -0.15470301 23. 0.16119157 24. -0.09476103 25. 0.00570853 26. 0.00603791 27. 0.00609794 28. 0.00149019 29. 0.00903448 30. -0.00620385 31. 0.00157556 32. 0.00076727 33. 0.00101755 34. -0.00191768 35. -0.00020090 36. 0.00379479 37. -0.00012918 38. -0.00000594 39. -0.00003990 40. -0.00000896 41. -0.00028060 42. -0.00006405 43. 0.00015326 44. 0.00017585 45. 0.00329658 46. 0.00085819 47. 0.00522094 48. 0.00039869 49. -0.00059359 50. -0.00158572 51. -0.00456418 52. 0.00039469 53. -0.00026104 54. -0.00001237 55. 0.00007707 56. 0.00007375 57. -0.00003670 58. -0.01858545 59. -0.00010183 60. 0.00023922 61. 0.01658404 62. 0.00003706 63. 0.00005772 64. 0.00205180 65. -0.00278450 66. 0.00010247 67. 0.00015745 68. -0.00036994 69. 0.00000376 70. 0.00078443 71. 0.00100725 72. 0.00118294 73. 0.00008718 74. 0.00003005 75. -0.00040883 76. -0.00054035 77. 0.00030306 78. -0.00257877 79. 0.00041170 80. -0.00080458 81. -0.00055403 82. 0.00871037 83. -0.00196516 84. 0.00001888 85. 0.00001217 86. -0.00046213 87. 0.00007435 88. 0.00472911 89. 0.00439149 90. 0.01440537 91. 0.02729293 92. 0.05220138 93. -0.08351478 94. 0.02088165 95. 0.00619923 96. 0.02394057 97. 0.08881794 98. 0.00817759 99. 0.01007904 100. 0.07734077 101. 0.03245144 102. 0.04297458 103. -0.07809952 104. -0.04296372 105. -0.00277544 106. 0.10712275 107. -0.00561063 108. 0.01917694 109. 0.02439523 110. 0.00636575 111. -0.00828140 112. 0.00059273 113. 0.00814012 114. -0.02800553 115. 0.01349404 116. 0.00421132 117. -0.00831371 118. 0.00622572 119. 0.00502527 120. -0.02158115 121. -0.01641833 122. -0.01505104 123. 0.00004146 124. -0.00455985 125. 0.06925647 126. -0.03451219 127. 0.01037329 128. -0.01633979 129. 0.11954409 130. -0.05829684 131. -0.04060658 132. -0.01281630 133. -0.03830503 134. 0.01613286 135. 0.02667662 136. -0.05010716 137. -0.02197205 138. 0.08049736 139. -0.00010596 140. -0.01246118 141. 0.00198208 142. -0.02444272 143. -0.00714348 144. 0.03576189 145. 0.00506557 146. -0.00012255 147. 0.00065804 148. -0.00070255 149. -0.00306660 150. -0.00253446 151. 0.00549931 152. -0.00062132 153. -0.00122752 154. 0.00025246 155. 0.00000790 156. -0.00002525 157. 0.00002334 158. -0.00009734 159. -0.00016542 160. 0.00015256 161. 0.00014981 162. 0.00031157 163. -0.00085303 164. 0.00024745 165. 0.00004618 166. -0.00963244 167. 0.01725220 168. 0.00640531 169. 0.00069945 170. -0.00085710 171. 0.00012036 172. 0.00029375 173. -0.00024810 174. -0.00006373 175. -0.00272249 176. 0.00259492 177. 0.00000725 178. 0.00042854 179. 0.00214134 180. -0.00273714 181. -0.00011067 182. 0.00019164 183. -0.00009114 184. -0.00042783 185. 0.00083703 186. -0.00044245 187. 0.00025750 188. 0.00047335 189. -0.00073091 190. 0.00115785 191. -0.00234786 192. 0.00118790 193. 0.00346367 194. -0.00306175 195. -0.00040014 196. -0.00128799 197. 0.00030576 198. 0.00095924 199. -0.00007148 200. -0.00104323 201. 0.00111878 202. -0.00006404 203. -0.00005661 204. 0.00011919 205. -0.00120539 206. -0.00000455 207. 0.00121451 208. -0.00086566 209. 0.00065673 210. 0.00020906 211. 0.00019753 212. -0.00064605 213. 0.00045392 214. -0.00002234 215. 0.00078980 216. -0.00069040 217. -0.00012716 218. 0.00020598 219. -0.00006743 220. -0.00041354 221. 0.00033850 222. 0.00008104 223. 0.00909976 224. -0.07761624 225. -0.01984956 226. 0.06686644 227. -0.28248007 228. 0.10277097 229. -0.33493370 230. 0.05031733 231. 0.19007220 232. -0.13879115 233. 0.22993339 234. -0.17865235 235. 0.15472911 236. 0.05667993 237. -0.02133486 238. 0.04771105 239. -0.03030374 240. -0.01682885 241. 0.02432323 242. -0.03884056 243. -0.06116095 244. 0.04187274 245. 0.01955235 246. 0.09301149 247. 0.12442042 248. -0.20246245 249. -0.20171114 250. 0.12517172 251. 0.08151049 252. 0.04904364 253. 0.13610137 254. 0.02924994 255. 0.05016684 256. 0.11630767 257. 0.02740792 258. 0.00998144 259. 0.03981005 260. -0.00037536 261. 0.01705112 262. 0.06171679 263. 0.16127256 264. -0.17714884 265. 0.19556266 266. -0.14285874 267. -0.03971006 268. -0.07855346 269. 0.01695417 270. -0.02188923 271. -0.16757260 272. 0.05205782 273. -0.22262392 274. -0.00299350 275. 0.01084272 276. 0.07252049 277. 0.02966998 278. 0.02186176 279. 0.04445785 280. 0.04175598 281. -0.04443561 282. -0.00840597 283. 0.03794981 284. -0.04824178 285. 0.06032499 286. -0.06522223 287. 0.06285777 288. 0.00625697 289. -0.06775501 290. -0.00575596 291. -0.00199399 292. 0.00234601 293. 0.00011449 294. -0.00059297 295. -0.00066480 296. -0.00037565 297. -0.00122065 298. -0.00072945 299. -0.00160135 300. -0.00315530 301. 0.01241070 302. -0.03053243 303. -0.00069197 304. -0.00431382 305. 0.01855104 306. 0.00107038 307. 0.01276596 308. 0.02320421 309. -0.00054553 310. -0.00304332 311. 0.00130150 312. -0.00119629 313. -0.00977645 314. -0.01161739 315. -0.00104351 316. -0.00288444 317. 0.01432661 318. 0.00584375 319. 0.00662880 320. -0.00185406 321. 0.03874090 322. 0.04629462 323. -0.00517208 324. 0.00272024 325. -0.00455503 326. 0.00333729 327. -0.00150219 328. -0.00212664 329. 0.00093182 330. 0.00030737 331. 0.00245887 332. 0.00497176 333. -0.00000771 334. 0.00250518 335. -0.00103199 336. -0.00105561 337. -0.00006732 338. -0.00009093 339. 0.00215645 340. 0.00120042 341. 0.00188396 342. 0.00092794 343. -0.00130986 344. -0.00107016 345. -0.00282316 346. -0.00258345 347. 0.00212872 348. 0.00361755 349. 0.00185536 350. 0.00060012 351. 0.00211943 352. 0.00033604 353. -0.00012095 354. 0.00013801 355. 0.00027824 356. 0.00053721 357. -0.00027524 358. -0.00025272 359. -0.00067734 360. -0.00065483 361. 0.00102886 362. -0.00009150 363. 0.00253062 364. 0.00141026 365. -0.00067215 366. -0.00216420 367. 0.00153249 368. 0.00004044 369. 0.00070496 370. -0.00145233 371. -0.00378156 372. -0.00593885 373. 0.00079541 374. 0.00528070 375. -0.00097276 376. 0.00378365 377. 0.00136720 378. 0.00612360 379. 0.00093560 380. -0.00140127 381. 0.00246338 382. 0.00012652 383. -0.00107845 384. 0.00004427 385. -0.00262049 386. -0.00149777 Lambda that maximizes along the TS mode: 0.00000370 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00008820 step = -0.05009951 In cycle 2: lambdaN = -0.00012774 step = 0.00003954 In cycle 3: lambdaN = -0.00012705 step = -0.00000069 In cycle 4: lambdaN = -0.00012705 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0501 fct2 99990.0502 fct3 0.0000 lambda1 -0.0502 lambda2 -99990.0502 Using lambda anyway Hessian diagonal increased by 0.0004 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04455509 and components: 1. 0.02414081 2. -0.14812194 3. -0.04734528 4. 0.00829849 5. 0.00212255 6. 0.00764279 7. -0.03716918 8. 0.00198637 9. 0.05612768 10. -0.00055942 11. -0.00327791 12. -0.02736409 13. 0.00253368 14. -0.00376375 15. 0.00214413 16. -0.04933250 17. 0.04861892 18. 0.03265530 19. 0.00109810 20. 0.00119376 21. 0.00126490 22. -0.15470301 23. 0.16119157 24. -0.09476103 25. 0.00570853 26. 0.00603791 27. 0.00609794 28. 0.00149019 29. 0.00903448 30. -0.00620385 31. 0.00157556 32. 0.00076727 33. 0.00101755 34. -0.00191768 35. -0.00020090 36. 0.00379479 37. -0.00012918 38. -0.00000594 39. -0.00003990 40. -0.00000896 41. -0.00028060 42. -0.00006405 43. 0.00015326 44. 0.00017585 45. 0.00329658 46. 0.00085819 47. 0.00522094 48. 0.00039869 49. -0.00059359 50. -0.00158572 51. -0.00456418 52. 0.00039469 53. -0.00026104 54. -0.00001237 55. 0.00007707 56. 0.00007375 57. -0.00003670 58. -0.01858545 59. -0.00010183 60. 0.00023922 61. 0.01658404 62. 0.00003706 63. 0.00005772 64. 0.00205180 65. -0.00278450 66. 0.00010247 67. 0.00015745 68. -0.00036994 69. 0.00000376 70. 0.00078443 71. 0.00100725 72. 0.00118294 73. 0.00008718 74. 0.00003005 75. -0.00040883 76. -0.00054035 77. 0.00030306 78. -0.00257877 79. 0.00041170 80. -0.00080458 81. -0.00055403 82. 0.00871037 83. -0.00196516 84. 0.00001888 85. 0.00001217 86. -0.00046213 87. 0.00007435 88. 0.00472911 89. 0.00439149 90. 0.01440537 91. 0.02729293 92. 0.05220138 93. -0.08351478 94. 0.02088165 95. 0.00619923 96. 0.02394057 97. 0.08881794 98. 0.00817759 99. 0.01007904 100. 0.07734077 101. 0.03245144 102. 0.04297458 103. -0.07809952 104. -0.04296372 105. -0.00277544 106. 0.10712275 107. -0.00561063 108. 0.01917694 109. 0.02439523 110. 0.00636575 111. -0.00828140 112. 0.00059273 113. 0.00814012 114. -0.02800553 115. 0.01349404 116. 0.00421132 117. -0.00831371 118. 0.00622572 119. 0.00502527 120. -0.02158115 121. -0.01641833 122. -0.01505104 123. 0.00004146 124. -0.00455985 125. 0.06925647 126. -0.03451219 127. 0.01037329 128. -0.01633979 129. 0.11954409 130. -0.05829684 131. -0.04060658 132. -0.01281630 133. -0.03830503 134. 0.01613286 135. 0.02667662 136. -0.05010716 137. -0.02197205 138. 0.08049736 139. -0.00010596 140. -0.01246118 141. 0.00198208 142. -0.02444272 143. -0.00714348 144. 0.03576189 145. 0.00506557 146. -0.00012255 147. 0.00065804 148. -0.00070255 149. -0.00306660 150. -0.00253446 151. 0.00549931 152. -0.00062132 153. -0.00122752 154. 0.00025246 155. 0.00000790 156. -0.00002525 157. 0.00002334 158. -0.00009734 159. -0.00016542 160. 0.00015256 161. 0.00014981 162. 0.00031157 163. -0.00085303 164. 0.00024745 165. 0.00004618 166. -0.00963244 167. 0.01725220 168. 0.00640531 169. 0.00069945 170. -0.00085710 171. 0.00012036 172. 0.00029375 173. -0.00024810 174. -0.00006373 175. -0.00272249 176. 0.00259492 177. 0.00000725 178. 0.00042854 179. 0.00214134 180. -0.00273714 181. -0.00011067 182. 0.00019164 183. -0.00009114 184. -0.00042783 185. 0.00083703 186. -0.00044245 187. 0.00025750 188. 0.00047335 189. -0.00073091 190. 0.00115785 191. -0.00234786 192. 0.00118790 193. 0.00346367 194. -0.00306175 195. -0.00040014 196. -0.00128799 197. 0.00030576 198. 0.00095924 199. -0.00007148 200. -0.00104323 201. 0.00111878 202. -0.00006404 203. -0.00005661 204. 0.00011919 205. -0.00120539 206. -0.00000455 207. 0.00121451 208. -0.00086566 209. 0.00065673 210. 0.00020906 211. 0.00019753 212. -0.00064605 213. 0.00045392 214. -0.00002234 215. 0.00078980 216. -0.00069040 217. -0.00012716 218. 0.00020598 219. -0.00006743 220. -0.00041354 221. 0.00033850 222. 0.00008104 223. 0.00909976 224. -0.07761624 225. -0.01984956 226. 0.06686644 227. -0.28248007 228. 0.10277097 229. -0.33493370 230. 0.05031733 231. 0.19007220 232. -0.13879115 233. 0.22993339 234. -0.17865235 235. 0.15472911 236. 0.05667993 237. -0.02133486 238. 0.04771105 239. -0.03030374 240. -0.01682885 241. 0.02432323 242. -0.03884056 243. -0.06116095 244. 0.04187274 245. 0.01955235 246. 0.09301149 247. 0.12442042 248. -0.20246245 249. -0.20171114 250. 0.12517172 251. 0.08151049 252. 0.04904364 253. 0.13610137 254. 0.02924994 255. 0.05016684 256. 0.11630767 257. 0.02740792 258. 0.00998144 259. 0.03981005 260. -0.00037536 261. 0.01705112 262. 0.06171679 263. 0.16127256 264. -0.17714884 265. 0.19556266 266. -0.14285874 267. -0.03971006 268. -0.07855346 269. 0.01695417 270. -0.02188923 271. -0.16757260 272. 0.05205782 273. -0.22262392 274. -0.00299350 275. 0.01084272 276. 0.07252049 277. 0.02966998 278. 0.02186176 279. 0.04445785 280. 0.04175598 281. -0.04443561 282. -0.00840597 283. 0.03794981 284. -0.04824178 285. 0.06032499 286. -0.06522223 287. 0.06285777 288. 0.00625697 289. -0.06775501 290. -0.00575596 291. -0.00199399 292. 0.00234601 293. 0.00011449 294. -0.00059297 295. -0.00066480 296. -0.00037565 297. -0.00122065 298. -0.00072945 299. -0.00160135 300. -0.00315530 301. 0.01241070 302. -0.03053243 303. -0.00069197 304. -0.00431382 305. 0.01855104 306. 0.00107038 307. 0.01276596 308. 0.02320421 309. -0.00054553 310. -0.00304332 311. 0.00130150 312. -0.00119629 313. -0.00977645 314. -0.01161739 315. -0.00104351 316. -0.00288444 317. 0.01432661 318. 0.00584375 319. 0.00662880 320. -0.00185406 321. 0.03874090 322. 0.04629462 323. -0.00517208 324. 0.00272024 325. -0.00455503 326. 0.00333729 327. -0.00150219 328. -0.00212664 329. 0.00093182 330. 0.00030737 331. 0.00245887 332. 0.00497176 333. -0.00000771 334. 0.00250518 335. -0.00103199 336. -0.00105561 337. -0.00006732 338. -0.00009093 339. 0.00215645 340. 0.00120042 341. 0.00188396 342. 0.00092794 343. -0.00130986 344. -0.00107016 345. -0.00282316 346. -0.00258345 347. 0.00212872 348. 0.00361755 349. 0.00185536 350. 0.00060012 351. 0.00211943 352. 0.00033604 353. -0.00012095 354. 0.00013801 355. 0.00027824 356. 0.00053721 357. -0.00027524 358. -0.00025272 359. -0.00067734 360. -0.00065483 361. 0.00102886 362. -0.00009150 363. 0.00253062 364. 0.00141026 365. -0.00067215 366. -0.00216420 367. 0.00153249 368. 0.00004044 369. 0.00070496 370. -0.00145233 371. -0.00378156 372. -0.00593885 373. 0.00079541 374. 0.00528070 375. -0.00097276 376. 0.00378365 377. 0.00136720 378. 0.00612360 379. 0.00093560 380. -0.00140127 381. 0.00246338 382. 0.00012652 383. -0.00107845 384. 0.00004427 385. -0.00262049 386. -0.00149777 Lambda that maximizes along the TS mode: 0.00000373 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00012406 step = 0.00012406 In cycle 2: lambdaN = -0.00012457 step = 0.00000051 In cycle 3: lambdaN = -0.00012457 step = 0.00000000 Lambda that minimizes along all other modes: -0.00012457 Calculated stepsize too large ( 0.1157 > 0.1000). Scaled with 0.8642. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0105572242 RMS(Int)= 0.0051018116 done Storing new coordinates .... done The predicted energy change is .... 0.001691967 Previously predicted energy change .... 0.011887868 Actually observed energy change .... -0.000008538 Ratio of predicted to observed change .... 0.000718249 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000085384 0.0000050000 NO RMS gradient 0.0002878852 0.0001000000 NO MAX gradient 0.0016498747 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0864161489 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0457 Max(Angles) 0.17 Max(Dihed) 1.06 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3695 -0.000110 0.0003 1.3698 2. B(C 4,C 1) 1.4309 -0.000427 -0.0002 1.4308 3. B(C 5,C 4) 1.5065 0.000317 -0.0001 1.5065 4. B(H 6,C 5) 1.0936 0.000067 0.0000 1.0937 5. B(H 7,C 5) 1.0908 -0.000070 0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000277 -0.0001 1.0822 7. B(C 9,C 0) 1.4959 0.000057 0.0000 1.4959 8. B(H 10,C 9) 1.0944 0.000005 0.0000 1.0944 9. B(H 11,H 8) 2.7982 -0.001102 0.0457 2.8439 10. B(H 11,C 9) 1.0931 -0.000100 -0.0002 1.0929 11. B(H 12,C 9) 1.0880 -0.000004 0.0000 1.0880 12. B(C 13,C 0) 1.5051 -0.000223 0.0002 1.5053 13. B(H 14,C 13) 1.0871 0.000084 0.0001 1.0872 14. B(H 15,C 13) 1.0898 -0.000008 -0.0001 1.0897 15. B(H 16,C 13) 1.0947 -0.000002 -0.0000 1.0947 16. B(C 17,C 3) 1.5137 -0.000480 -0.0001 1.5136 17. B(C 18,C 17) 1.5461 -0.000999 0.0001 1.5462 18. B(C 18,C 5) 1.5294 -0.000440 0.0002 1.5296 19. B(H 19,C 17) 1.0879 0.000008 0.0000 1.0879 20. B(H 20,C 17) 1.0909 0.000145 -0.0001 1.0908 21. B(H 21,C 4) 1.0870 0.000053 -0.0000 1.0870 22. B(C 22,C 3) 1.3742 -0.001650 -0.0002 1.3740 23. B(C 23,C 22) 1.4291 0.001548 0.0001 1.4292 24. B(C 23,C 2) 1.3449 -0.001273 -0.0000 1.3449 25. B(H 24,C 3) 1.0848 0.000024 -0.0000 1.0848 26. B(H 25,C 2) 1.0813 -0.000025 0.0000 1.0813 27. B(H 26,C 23) 1.0834 0.000046 0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000019 -0.0000 1.0870 29. B(Au 28,C 1) 2.0780 0.000073 -0.0001 2.0778 30. B(P 29,Au 28) 2.2927 0.000105 0.0002 2.2928 31. B(C 30,C 18) 1.5200 -0.000020 0.0000 1.5200 32. B(C 31,C 18) 1.5266 0.000017 0.0000 1.5267 33. B(O 32,C 30) 1.2049 -0.000037 0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000012 -0.0000 1.2068 35. B(O 34,C 30) 1.3316 -0.000004 0.0000 1.3316 36. B(O 35,C 31) 1.3294 0.000044 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000014 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000000 0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000000 0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000001 0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000001 0.0000 1.0879 43. B(H 42,C 40) 1.0880 -0.000002 0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000004 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000173 -0.0001 1.5843 46. B(O 45,P 29) 1.6072 0.000048 0.0002 1.6073 47. B(O 46,P 29) 1.6049 0.000062 -0.0000 1.6049 48. B(C 48,C 47) 1.3903 -0.000039 0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000022 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000072 0.0000 1.3850 51. B(C 50,O 45) 1.4025 -0.000106 0.0000 1.4026 52. B(C 51,C 50) 1.3838 0.000010 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000021 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000004 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000009 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000006 0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000000 0.0000 1.0827 58. B(H 55,H 25) 2.9202 -0.000213 0.0016 2.9218 59. B(H 56,C 51) 1.0824 -0.000002 0.0000 1.0824 60. B(H 57,C 52) 1.0829 -0.000021 0.0000 1.0829 61. B(H 57,H 20) 3.0399 0.000078 -0.0109 3.0290 62. B(C 59,C 58) 1.3890 -0.000006 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000041 -0.0001 1.3875 64. B(C 61,C 60) 1.3831 -0.000003 0.0000 1.3832 65. B(C 61,O 46) 1.4084 -0.000002 -0.0000 1.4084 66. B(C 62,C 61) 1.3822 -0.000005 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000007 0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000032 0.0000 1.3880 69. B(H 64,C 58) 1.0821 -0.000002 0.0000 1.0821 70. B(H 65,C 59) 1.0823 0.000020 -0.0000 1.0822 71. B(H 66,O 32) 2.7588 -0.000018 0.0062 2.7650 72. B(H 66,C 60) 1.0826 -0.000001 0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000003 0.0000 1.0829 74. B(H 68,C 63) 1.0823 -0.000001 -0.0000 1.0823 75. B(C 70,C 69) 1.3884 0.000018 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000054 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000041 -0.0000 1.3836 78. B(C 72,O 44) 1.4018 0.000116 -0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000048 -0.0000 1.3832 80. B(C 74,C 73) 1.3889 0.000074 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000041 -0.0000 1.3871 82. B(H 75,H 7) 10.1261 -0.000060 0.0033 10.1293 83. B(H 75,C 69) 1.0820 0.000095 -0.0001 1.0819 84. B(H 76,C 70) 1.0822 0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000000 0.0000 1.0821 86. B(H 78,C 73) 1.0809 -0.000008 0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000008 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.30 -0.000038 0.04 121.34 89. A(C 9,C 0,C 13) 112.98 0.000196 -0.00 112.98 90. A(C 1,C 0,C 13) 125.46 -0.000191 -0.05 125.41 91. A(C 4,C 1,Au 28) 117.31 -0.000006 0.08 117.39 92. A(C 0,C 1,Au 28) 124.45 0.000522 -0.03 124.42 93. A(C 0,C 1,C 4) 118.21 -0.000493 -0.05 118.16 94. A(H 8,C 2,H 25) 116.92 0.000200 0.01 116.94 95. A(C 23,C 2,H 25) 122.48 0.000091 -0.02 122.46 96. A(H 8,C 2,C 23) 120.53 -0.000309 0.02 120.55 97. A(C 17,C 3,C 22) 121.85 0.000495 -0.01 121.83 98. A(C 22,C 3,H 24) 119.08 -0.000128 0.01 119.09 99. A(C 17,C 3,H 24) 116.01 -0.000329 0.01 116.02 100. A(C 1,C 4,C 5) 121.80 -0.000071 -0.06 121.74 101. A(C 5,C 4,H 21) 112.51 -0.000019 0.03 112.53 102. A(C 1,C 4,H 21) 117.85 0.000010 0.03 117.88 103. A(C 4,C 5,H 6) 108.27 -0.000255 -0.08 108.19 104. A(H 6,C 5,C 18) 111.63 -0.000187 -0.08 111.55 105. A(H 6,C 5,H 7) 107.20 -0.000016 0.00 107.20 106. A(C 4,C 5,C 18) 109.54 -0.000006 0.13 109.67 107. A(H 7,C 5,C 18) 109.29 0.000240 0.02 109.31 108. A(C 4,C 5,H 7) 110.90 0.000222 0.00 110.90 109. A(H 10,C 9,H 11) 106.03 -0.000542 0.00 106.03 110. A(H 11,C 9,H 12) 109.57 0.000053 -0.01 109.56 111. A(C 0,C 9,H 10) 109.29 -0.000433 -0.01 109.28 112. A(C 0,C 9,H 12) 112.62 -0.000003 -0.01 112.62 113. A(H 10,C 9,H 12) 108.71 -0.000041 0.02 108.72 114. A(C 0,C 9,H 11) 110.40 0.000916 0.00 110.40 115. A(C 0,C 13,H 14) 114.66 -0.000009 -0.05 114.61 116. A(H 15,C 13,H 16) 106.68 -0.000033 0.02 106.71 117. A(H 14,C 13,H 16) 107.74 0.000086 -0.00 107.74 118. A(H 14,C 13,H 15) 108.28 0.000015 -0.01 108.26 119. A(C 0,C 13,H 15) 110.24 -0.000007 0.01 110.26 120. A(C 0,C 13,H 16) 108.92 -0.000052 0.03 108.95 121. A(H 19,C 17,H 20) 108.21 -0.000138 0.01 108.22 122. A(C 3,C 17,H 20) 108.22 0.000010 -0.03 108.19 123. A(C 18,C 17,H 20) 109.16 0.000491 -0.04 109.13 124. A(C 3,C 17,H 19) 111.40 0.000880 -0.06 111.34 125. A(C 3,C 17,C 18) 109.45 -0.001421 0.17 109.62 126. A(C 18,C 17,H 19) 110.34 0.000195 -0.05 110.29 127. A(C 30,C 18,C 31) 109.72 -0.000253 -0.00 109.72 128. A(C 5,C 18,C 31) 109.29 0.000063 -0.03 109.26 129. A(C 5,C 18,C 17) 105.57 -0.000488 0.10 105.67 130. A(C 17,C 18,C 30) 110.12 0.000034 -0.02 110.10 131. A(C 5,C 18,C 30) 111.52 0.000432 -0.02 111.50 132. A(C 17,C 18,C 31) 110.55 0.000217 -0.03 110.53 133. A(C 23,C 22,H 27) 117.39 0.000068 0.00 117.39 134. A(C 3,C 22,H 27) 116.67 -0.000102 0.00 116.67 135. A(C 3,C 22,C 23) 125.73 0.000078 0.00 125.73 136. A(C 22,C 23,H 26) 116.92 -0.000083 0.00 116.92 137. A(C 2,C 23,H 26) 119.56 -0.000261 0.00 119.56 138. A(C 2,C 23,C 22) 123.33 0.000405 0.01 123.33 139. A(C 1,Au 28,P 29) 174.49 -0.000153 0.12 174.61 140. A(O 45,P 29,O 46) 100.25 -0.000203 0.00 100.25 141. A(O 44,P 29,O 46) 106.46 0.000113 -0.02 106.44 142. A(Au 28,P 29,O 46) 115.30 -0.000260 -0.02 115.28 143. A(O 44,P 29,O 45) 102.44 -0.000114 0.02 102.46 144. A(Au 28,P 29,O 45) 115.13 0.000386 0.04 115.17 145. A(Au 28,P 29,O 44) 115.40 0.000055 -0.02 115.39 146. A(O 32,C 30,O 34) 124.58 -0.000011 0.00 124.58 147. A(C 18,C 30,O 32) 124.92 -0.000002 0.01 124.93 148. A(C 18,C 30,O 34) 110.43 0.000013 -0.01 110.43 149. A(O 33,C 31,O 35) 124.34 -0.000046 0.00 124.34 150. A(C 18,C 31,O 35) 110.73 0.000025 -0.00 110.73 151. A(C 18,C 31,O 33) 124.86 0.000018 -0.00 124.86 152. A(C 30,O 34,C 36) 115.97 -0.000013 0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000020 0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000001 0.00 110.86 155. A(O 34,C 36,H 38) 109.96 -0.000003 0.00 109.96 156. A(O 34,C 36,H 37) 105.48 0.000000 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000003 0.00 109.53 158. A(H 37,C 36,H 39) 110.88 0.000001 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000003 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 -0.000008 0.01 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000001 -0.00 110.88 162. A(O 35,C 40,H 43) 105.42 0.000013 -0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000003 0.00 109.57 164. A(O 35,C 40,H 42) 110.07 -0.000002 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 0.000001 -0.00 109.95 166. A(P 29,O 44,C 72) 128.90 0.000226 -0.02 128.88 167. A(P 29,O 45,C 50) 118.30 0.000157 -0.02 118.28 168. A(P 29,O 46,C 61) 118.34 0.000037 -0.03 118.31 169. A(C 52,C 47,H 53) 120.03 0.000004 0.00 120.03 170. A(C 48,C 47,H 53) 120.02 -0.000002 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000002 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000008 -0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000001 -0.00 120.13 174. A(C 47,C 48,C 49) 120.25 -0.000007 0.00 120.26 175. A(C 50,C 49,H 55) 119.43 -0.000053 -0.00 119.43 176. A(C 48,C 49,H 55) 121.71 0.000029 0.01 121.72 177. A(C 48,C 49,C 50) 118.85 0.000024 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000012 0.00 121.90 179. A(O 45,C 50,C 51) 119.89 0.000167 -0.01 119.87 180. A(O 45,C 50,C 49) 118.20 -0.000180 0.01 118.21 181. A(C 52,C 51,H 56) 121.51 0.000014 0.00 121.52 182. A(C 50,C 51,H 56) 119.83 0.000023 -0.01 119.82 183. A(C 50,C 51,C 52) 118.65 -0.000036 0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000018 -0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000027 0.00 120.23 186. A(C 47,C 52,C 51) 120.42 0.000009 -0.00 120.41 187. A(C 63,C 58,H 64) 119.92 0.000006 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 0.000010 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 -0.000016 0.00 120.07 190. A(C 60,C 59,H 65) 119.13 0.000051 -0.03 119.10 191. A(C 58,C 59,H 65) 120.67 -0.000081 0.04 120.71 192. A(C 58,C 59,C 60) 120.20 0.000030 -0.01 120.19 193. A(C 61,C 60,H 66) 120.48 0.000011 -0.01 120.48 194. A(C 59,C 60,H 66) 120.83 0.000019 -0.00 120.83 195. A(C 59,C 60,C 61) 118.68 -0.000030 0.01 118.69 196. A(C 60,C 61,C 62) 122.19 -0.000005 -0.00 122.19 197. A(O 46,C 61,C 62) 119.41 -0.000015 0.02 119.43 198. A(O 46,C 61,C 60) 118.39 0.000020 -0.02 118.37 199. A(C 63,C 62,H 67) 121.43 -0.000011 0.00 121.43 200. A(C 61,C 62,H 67) 120.06 -0.000009 0.00 120.06 201. A(C 61,C 62,C 63) 118.51 0.000020 -0.01 118.50 202. A(C 62,C 63,H 68) 119.47 0.000005 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000006 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000001 0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000026 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000014 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000039 0.00 119.84 208. A(C 69,C 70,C 71) 120.24 0.000019 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000008 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000011 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000036 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000019 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000018 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000056 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000078 -0.00 122.19 216. A(O 44,C 72,C 71) 115.81 -0.000022 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000018 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000008 -0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000009 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000023 -0.00 120.67 221. A(C 73,C 74,H 79) 119.22 -0.000007 0.00 119.22 222. A(C 69,C 74,H 79) 120.11 -0.000015 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -5.84 -0.000406 -0.18 -6.02 224. D(Au 28,C 1,C 0,C 13) -179.58 -0.000022 -0.07 -179.65 225. D(C 4,C 1,C 0,C 13) 2.22 -0.000942 -0.09 2.14 226. D(C 4,C 1,C 0,C 9) 175.96 -0.001326 -0.19 175.76 227. D(C 5,C 4,C 1,Au 28) 30.89 0.000127 0.08 30.98 0.28 228. D(H 21,C 4,C 1,Au 28) 177.72 -0.000031 0.11 177.83 229. D(C 5,C 4,C 1,C 0) -150.78 0.000992 0.09 -150.69 0.33 230. D(H 21,C 4,C 1,C 0) -3.96 0.000834 0.12 -3.84 231. D(H 6,C 5,C 4,C 1) 83.38 -0.000209 0.01 83.38 232. D(H 7,C 5,C 4,H 21) 177.61 -0.000023 0.02 177.63 233. D(H 7,C 5,C 4,C 1) -33.97 -0.000163 0.05 -33.92 234. D(H 6,C 5,C 4,H 21) -65.04 -0.000069 -0.02 -65.07 235. D(C 18,C 5,C 4,C 1) -154.68 -0.000601 -0.06 -154.74 236. D(H 10,C 9,C 0,C 13) 58.89 -0.000001 -0.20 58.69 237. D(H 10,C 9,C 0,C 1) -115.57 0.000360 -0.10 -115.67 238. D(H 11,C 9,C 0,C 13) -57.36 0.000384 -0.20 -57.56 239. D(H 11,C 9,C 0,C 1) 128.19 0.000745 -0.11 128.08 240. D(H 12,C 9,C 0,C 1) 5.36 0.000005 -0.09 5.27 241. D(H 16,C 13,C 0,C 1) 91.18 -0.000118 -0.58 90.60 242. D(H 14,C 13,C 0,C 9) 156.22 0.000183 -0.48 155.74 243. D(H 15,C 13,C 0,C 9) 33.73 0.000175 -0.44 33.30 244. D(H 14,C 13,C 0,C 1) -29.60 -0.000184 -0.57 -30.16 245. D(H 15,C 13,C 0,C 1) -152.08 -0.000192 -0.53 -152.61 246. D(H 20,C 17,C 3,C 22) 139.27 0.000493 -0.02 139.25 247. D(C 18,C 17,C 3,C 22) -101.87 0.000279 0.02 -101.85 248. D(C 18,C 17,C 3,H 24) 98.12 0.000195 -0.03 98.09 249. D(H 19,C 17,C 3,H 24) -139.58 0.000050 -0.02 -139.60 250. D(H 19,C 17,C 3,C 22) 20.43 0.000135 0.03 20.45 251. D(C 17,C 18,C 5,H 6) 173.39 0.000022 0.02 173.41 252. D(C 17,C 18,C 5,H 7) -68.20 0.000042 -0.01 -68.21 253. D(C 17,C 18,C 5,C 4) 53.48 0.000464 0.09 53.57 254. D(C 30,C 18,C 5,H 7) 51.38 0.000019 0.02 51.40 255. D(C 30,C 18,C 17,H 20) -28.11 -0.000016 -0.00 -28.12 256. D(C 30,C 18,C 5,C 4) 173.07 0.000440 0.12 173.19 257. D(C 30,C 18,C 17,C 3) -146.39 0.000514 -0.04 -146.43 258. D(C 30,C 18,C 17,H 19) 90.68 0.000234 -0.05 90.63 259. D(C 5,C 18,C 17,H 20) 92.39 0.000230 0.03 92.42 260. D(C 5,C 18,C 17,H 19) -148.82 0.000479 -0.02 -148.83 261. D(C 5,C 18,C 17,C 3) -25.89 0.000759 -0.01 -25.90 262. D(C 30,C 18,C 5,H 6) -67.03 -0.000002 0.05 -66.97 263. D(H 27,C 22,C 3,H 24) 171.99 0.000393 0.06 172.05 264. D(H 27,C 22,C 3,C 17) 12.57 0.000339 0.01 12.58 265. D(C 23,C 22,C 3,H 24) -13.46 0.000960 0.17 -13.29 266. D(C 23,C 22,C 3,C 17) -172.87 0.000906 0.12 -172.75 267. D(H 26,C 23,C 22,H 27) 2.16 -0.000012 0.06 2.22 268. D(H 26,C 23,C 22,C 3) -172.36 -0.000574 -0.05 -172.41 269. D(C 2,C 23,C 22,H 27) 177.03 0.000770 0.18 177.22 270. D(C 2,C 23,C 22,C 3) 2.52 0.000208 0.07 2.58 271. D(H 26,C 23,C 2,H 25) -176.42 -0.000084 0.02 -176.40 272. D(H 26,C 23,C 2,H 8) 0.31 -0.000460 -0.03 0.28 273. D(C 22,C 23,C 2,H 25) 8.83 -0.000895 -0.10 8.73 274. D(C 22,C 23,C 2,H 8) -174.44 -0.001272 -0.16 -174.60 275. D(P 29,Au 28,C 1,C 4) 30.13 0.000418 -1.04 29.09 276. D(P 29,Au 28,C 1,C 0) -148.08 -0.000487 -1.06 -149.14 277. D(O 46,P 29,Au 28,C 1) -70.16 0.000071 0.70 -69.46 278. D(O 45,P 29,Au 28,C 1) 45.89 -0.000105 0.72 46.62 279. D(O 44,P 29,Au 28,C 1) 164.99 0.000094 0.77 165.75 280. D(O 34,C 30,C 18,C 17) -70.61 -0.000161 0.20 -70.42 281. D(O 34,C 30,C 18,C 5) 172.53 0.000158 0.10 172.63 282. D(O 32,C 30,C 18,C 31) -131.46 -0.000038 0.18 -131.28 283. D(O 32,C 30,C 18,C 17) 106.64 -0.000165 0.23 106.86 284. D(O 32,C 30,C 18,C 5) -10.22 0.000154 0.13 -10.09 285. D(O 33,C 31,C 18,C 5) 104.24 -0.000268 -0.06 104.17 286. D(O 35,C 31,C 18,C 17) 171.39 0.000218 -0.15 171.24 287. D(O 35,C 31,C 18,C 5) -72.83 -0.000212 -0.07 -72.89 288. D(O 33,C 31,C 18,C 30) -133.19 0.000146 -0.11 -133.30 289. D(O 33,C 31,C 18,C 17) -11.55 0.000163 -0.15 -11.70 290. D(C 36,O 34,C 30,C 18) 178.47 -0.000006 0.03 178.50 291. D(C 36,O 34,C 30,O 32) 1.21 -0.000002 0.00 1.21 292. D(C 40,O 35,C 31,O 33) 1.32 0.000026 -0.01 1.31 293. D(C 40,O 35,C 31,C 18) 178.40 -0.000027 -0.01 178.39 294. D(H 39,C 36,O 34,C 30) -60.11 0.000005 -0.05 -60.16 295. D(H 38,C 36,O 34,C 30) 60.65 0.000003 -0.05 60.60 296. D(H 37,C 36,O 34,C 30) -179.76 0.000002 -0.05 -179.81 297. D(H 43,C 40,O 35,C 31) -179.62 0.000004 -0.03 -179.65 298. D(H 42,C 40,O 35,C 31) -59.98 0.000001 -0.03 -60.01 299. D(H 41,C 40,O 35,C 31) 60.81 -0.000003 -0.03 60.79 300. D(C 72,O 44,P 29,O 46) 31.94 0.000009 0.02 31.96 301. D(C 72,O 44,P 29,O 45) -72.84 0.000237 0.02 -72.83 302. D(C 72,O 44,P 29,Au 28) 161.27 -0.000201 -0.04 161.23 303. D(C 50,O 45,P 29,O 46) 91.36 0.000090 0.27 91.63 304. D(C 50,O 45,P 29,O 44) -159.08 0.000119 0.25 -158.82 305. D(C 50,O 45,P 29,Au 28) -33.01 0.000341 0.27 -32.74 306. D(C 61,O 46,P 29,O 45) -160.58 -0.000111 0.17 -160.40 307. D(C 61,O 46,P 29,O 44) 93.06 0.000055 0.16 93.22 308. D(C 61,O 46,P 29,Au 28) -36.33 0.000083 0.22 -36.11 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000018 -0.00 0.00 310. D(H 54,C 48,C 47,C 52) 179.02 -0.000016 -0.02 179.00 311. D(C 49,C 48,C 47,H 53) -179.34 -0.000024 -0.01 -179.34 312. D(C 49,C 48,C 47,C 52) -0.32 -0.000022 -0.03 -0.34 313. D(H 55,C 49,C 48,H 54) -0.29 -0.000045 -0.03 -0.32 314. D(H 55,C 49,C 48,C 47) 179.05 -0.000040 -0.02 179.03 315. D(C 50,C 49,C 48,H 54) -179.33 0.000019 -0.02 -179.35 316. D(C 50,C 49,C 48,C 47) 0.01 0.000025 -0.01 -0.00 317. D(C 51,C 50,C 49,H 55) -178.74 0.000074 0.05 -178.69 318. D(C 51,C 50,C 49,C 48) 0.32 0.000012 0.05 0.37 319. D(O 45,C 50,C 49,H 55) -0.41 0.000053 0.10 -0.32 320. D(O 45,C 50,C 49,C 48) 178.65 -0.000009 0.09 178.74 321. D(C 51,C 50,O 45,P 29) -79.07 0.000425 0.05 -79.01 322. D(C 49,C 50,O 45,P 29) 102.57 0.000448 0.01 102.58 323. D(H 56,C 51,C 50,C 49) 178.45 0.000002 -0.04 178.40 324. D(H 56,C 51,C 50,O 45) 0.15 0.000029 -0.09 0.06 325. D(C 52,C 51,C 50,C 49) -0.34 -0.000050 -0.04 -0.37 326. D(C 52,C 51,C 50,O 45) -178.64 -0.000023 -0.08 -178.72 327. D(H 57,C 52,C 51,H 56) 0.31 0.000011 -0.00 0.31 328. D(H 57,C 52,C 51,C 50) 179.07 0.000064 -0.01 179.06 329. D(C 47,C 52,C 51,H 56) -178.74 -0.000001 0.00 -178.74 330. D(C 47,C 52,C 51,C 50) 0.02 0.000052 -0.01 0.01 331. D(H 57,C 52,C 47,H 53) 0.28 -0.000028 0.02 0.30 332. D(H 57,C 52,C 47,C 48) -178.74 -0.000030 0.04 -178.70 333. D(C 51,C 52,C 47,H 53) 179.32 -0.000016 0.02 179.34 334. D(C 51,C 52,C 47,C 48) 0.30 -0.000017 0.04 0.34 335. D(H 65,C 59,C 58,H 64) -0.02 -0.000008 0.03 0.01 336. D(H 65,C 59,C 58,C 63) 179.50 -0.000012 0.04 179.54 337. D(C 60,C 59,C 58,H 64) -179.83 0.000001 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.32 -0.000002 0.01 -0.31 339. D(H 66,C 60,C 59,H 65) -0.40 0.000012 -0.02 -0.42 340. D(H 66,C 60,C 59,C 58) 179.41 0.000002 0.02 179.43 341. D(C 61,C 60,C 59,H 65) -179.94 0.000013 -0.04 -179.98 342. D(C 61,C 60,C 59,C 58) -0.13 0.000004 -0.00 -0.13 343. D(C 62,C 61,C 60,H 66) -178.95 0.000000 -0.03 -178.99 344. D(C 62,C 61,C 60,C 59) 0.59 -0.000001 -0.01 0.57 345. D(O 46,C 61,C 60,H 66) -0.04 -0.000007 0.00 -0.04 346. D(O 46,C 61,C 60,C 59) 179.50 -0.000008 0.02 179.52 347. D(C 62,C 61,O 46,P 29) -82.55 -0.000020 0.09 -82.45 348. D(C 60,C 61,O 46,P 29) 98.51 -0.000014 0.06 98.57 349. D(C 63,C 62,C 61,O 46) -179.49 0.000003 -0.01 -179.50 350. D(H 67,C 62,C 61,C 60) 178.58 -0.000004 0.02 178.60 351. D(H 67,C 62,C 61,O 46) -0.33 0.000003 -0.01 -0.34 352. D(C 63,C 62,C 61,C 60) -0.59 -0.000004 0.02 -0.56 353. D(H 68,C 63,C 62,H 67) 0.69 -0.000000 -0.00 0.69 354. D(H 68,C 63,C 62,C 61) 179.84 -0.000000 -0.01 179.83 355. D(C 58,C 63,C 62,H 67) -179.02 0.000005 -0.02 -179.04 356. D(C 58,C 63,C 62,C 61) 0.12 0.000005 -0.02 0.11 357. D(H 68,C 63,C 58,H 64) 0.12 -0.000000 -0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.40 0.000003 -0.01 -179.41 359. D(C 62,C 63,C 58,H 64) 179.84 -0.000006 0.01 179.85 360. D(C 62,C 63,C 58,C 59) 0.32 -0.000002 0.00 0.32 361. D(H 76,C 70,C 69,H 75) 0.08 -0.000003 -0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.65 -0.000002 0.00 -179.65 363. D(C 71,C 70,C 69,H 75) -179.93 -0.000005 -0.01 -179.94 364. D(C 71,C 70,C 69,C 74) 0.34 -0.000004 -0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.12 0.000001 0.01 0.14 366. D(H 77,C 71,C 70,C 69) -179.87 0.000003 0.02 -179.85 367. D(C 72,C 71,C 70,H 76) 179.97 -0.000001 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 0.000001 0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.35 -0.000000 -0.01 179.33 370. D(C 73,C 72,C 71,C 70) -0.50 0.000002 0.00 -0.50 371. D(O 44,C 72,C 71,H 77) 0.47 0.000014 -0.00 0.47 372. D(O 44,C 72,C 71,C 70) -179.38 0.000016 0.01 -179.36 373. D(C 73,C 72,O 44,P 29) 39.05 0.000014 -0.03 39.01 374. D(C 71,C 72,O 44,P 29) -142.08 -0.000003 -0.04 -142.12 375. D(H 78,C 73,C 72,C 71) -179.01 0.000001 0.01 -179.00 376. D(H 78,C 73,C 72,O 44) -0.21 -0.000016 -0.00 -0.21 377. D(C 74,C 73,C 72,C 71) 0.69 -0.000001 -0.01 0.68 378. D(C 74,C 73,C 72,O 44) 179.49 -0.000018 -0.02 179.48 379. D(H 79,C 74,C 73,H 78) -0.41 -0.000007 0.01 -0.40 380. D(H 79,C 74,C 73,C 72) 179.89 -0.000004 0.03 179.92 381. D(C 69,C 74,C 73,H 78) 179.34 -0.000005 -0.01 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000003 0.01 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 0.000008 -0.02 -0.14 384. D(H 79,C 74,C 69,C 70) 179.60 0.000007 -0.02 179.58 385. D(C 73,C 74,C 69,H 75) -179.87 0.000006 0.01 -179.86 386. D(C 73,C 74,C 69,C 70) -0.14 0.000005 -0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.050 %) Internal coordinates : 0.000 s ( 0.099 %) B/P matrices and projection : 0.037 s (39.382 %) Hessian update/contruction : 0.015 s (15.490 %) Making the step : 0.035 s (37.562 %) Converting the step to Cartesian: 0.003 s ( 3.612 %) Storing new data : 0.000 s ( 0.089 %) Checking convergence : 0.000 s ( 0.208 %) Final printing : 0.003 s ( 3.508 %) Total time : 0.094 s Time for energy+gradient : 2.528 s Time for complete geometry iter : 2.914 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.546489 -0.636442 -3.596913 C -0.352674 -0.642075 -2.240952 C 2.402006 -0.332331 -3.385303 C 1.790541 -1.991124 -0.997772 C -0.194021 -1.904402 -1.586574 C -0.613071 -2.112990 -0.154704 H -1.685135 -2.328847 -0.140324 H -0.458741 -1.206462 0.432053 H 2.531364 0.219428 -4.307257 C -0.813323 0.634446 -4.339407 H -1.817862 0.596173 -4.771995 H -0.125079 0.734645 -5.182526 H -0.740349 1.514023 -3.703122 C -0.653960 -1.859509 -4.467765 H -0.089687 -2.718565 -4.113466 H -0.326836 -1.630645 -5.481737 H -1.705482 -2.156223 -4.535715 C 1.681432 -2.889887 0.215270 C 0.198763 -3.255709 0.457075 H 2.277990 -3.791728 0.095273 H 2.060399 -2.342955 1.079635 H -0.298188 -2.804823 -2.186566 C 2.197824 -2.468742 -2.219962 C 2.469547 -1.675535 -3.377432 H 1.861792 -0.927472 -0.797001 H 2.271492 0.247359 -2.481868 H 2.659624 -2.206620 -4.302395 H 2.235843 -3.549133 -2.333781 Au -0.218987 1.066405 -1.066083 P 0.061307 2.839974 0.359654 C -0.069142 -3.394315 1.946846 C -0.153512 -4.560433 -0.253078 O -0.683885 -2.601178 2.613973 O 0.544374 -5.112030 -1.068643 O 0.521374 -4.487664 2.425552 O -1.365021 -4.977109 0.101886 C 0.371487 -4.717945 3.841427 H 0.912659 -5.635598 4.044273 H -0.681959 -4.826221 4.090686 H 0.794272 -3.886642 4.401671 C -1.830902 -6.187290 -0.531282 H -1.163985 -7.012436 -0.290840 H -1.870095 -6.052974 -1.610213 H -2.822032 -6.360968 -0.126947 O -0.423618 4.241890 -0.196674 O 1.581861 3.142458 0.783770 O -0.610357 2.668443 1.807084 C 4.260643 -0.022499 1.107252 C 4.272440 0.794204 -0.017928 C 3.372102 1.844753 -0.129064 C 2.467686 2.060986 0.897406 C 2.442640 1.265657 2.029496 C 3.350113 0.216838 2.127598 H 4.971438 -0.834133 1.194836 H 4.991773 0.620346 -0.808113 H 3.370506 2.504698 -0.987333 H 1.738504 1.480741 2.822987 H 3.350691 -0.403244 3.015428 C -4.231593 0.644991 2.099161 C -3.039760 -0.017094 2.364873 C -1.830527 0.655927 2.265451 C -1.840826 1.988895 1.896091 C -3.014059 2.671594 1.635347 C -4.217351 1.985413 1.739004 H -5.173237 0.117961 2.180227 H -3.039461 -1.060074 2.653716 H -0.896240 0.152447 2.479102 H -2.983557 3.721202 1.370695 H -5.145523 2.505559 1.540912 C -1.413750 7.756445 1.784676 C -2.139546 7.325544 0.682381 C -1.796247 6.146907 0.037472 C -0.722533 5.414120 0.511359 C 0.022760 5.827311 1.600952 C -0.337186 7.008068 2.237531 H -1.683884 8.675904 2.286935 H -2.977054 7.907652 0.320541 H -2.344398 5.790910 -0.824885 H 0.867994 5.248397 1.945776 H 0.235885 7.343348 3.092290 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.032714 -1.202701 -6.797181 1 C 6.0000 0 12.011 -0.666458 -1.213345 -4.234786 2 C 6.0000 0 12.011 4.539134 -0.628015 -6.397296 3 C 6.0000 0 12.011 3.383631 -3.762679 -1.885517 4 C 6.0000 0 12.011 -0.366646 -3.598798 -2.998190 5 C 6.0000 0 12.011 -1.158537 -3.992972 -0.292349 6 H 1.0000 0 1.008 -3.184443 -4.400883 -0.265174 7 H 1.0000 0 1.008 -0.866895 -2.279882 0.816461 8 H 1.0000 0 1.008 4.783584 0.414660 -8.139536 9 C 6.0000 0 12.011 -1.536957 1.198930 -8.200292 10 H 1.0000 0 1.008 -3.435261 1.126604 -9.017763 11 H 1.0000 0 1.008 -0.236366 1.388278 -9.793555 12 H 1.0000 0 1.008 -1.399058 2.861088 -6.997887 13 C 6.0000 0 12.011 -1.235805 -3.513963 -8.442853 14 H 1.0000 0 1.008 -0.169484 -5.137344 -7.773324 15 H 1.0000 0 1.008 -0.617630 -3.081472 -10.358981 16 H 1.0000 0 1.008 -3.222894 -4.074671 -8.571259 17 C 6.0000 0 12.011 3.177445 -5.461096 0.406801 18 C 6.0000 0 12.011 0.375609 -6.152398 0.863747 19 H 1.0000 0 1.008 4.304778 -7.165328 0.180040 20 H 1.0000 0 1.008 3.893590 -4.427544 2.040215 21 H 1.0000 0 1.008 -0.563494 -5.300347 -4.132012 22 C 6.0000 0 12.011 4.153286 -4.665246 -4.195121 23 C 6.0000 0 12.011 4.666767 -3.166302 -6.382422 24 H 1.0000 0 1.008 3.518277 -1.752669 -1.506113 25 H 1.0000 0 1.008 4.292497 0.467441 -4.690051 26 H 1.0000 0 1.008 5.025962 -4.169907 -8.130348 27 H 1.0000 0 1.008 4.225130 -6.706890 -4.410207 28 Au 79.0000 0 196.966 -0.413826 2.015214 -2.014605 29 P 15.0000 0 30.974 0.115853 5.366773 0.679647 30 C 6.0000 0 12.011 -0.130660 -6.414326 3.679006 31 C 6.0000 0 12.011 -0.290096 -8.617969 -0.478248 32 O 8.0000 0 15.999 -1.292356 -4.915515 4.939693 33 O 8.0000 0 15.999 1.028717 -9.660337 -2.019442 34 O 8.0000 0 15.999 0.985254 -8.480456 4.583628 35 O 8.0000 0 15.999 -2.579516 -9.405373 0.192536 36 C 6.0000 0 12.011 0.702009 -8.915624 7.259246 37 H 1.0000 0 1.008 1.724676 -10.649736 7.642568 38 H 1.0000 0 1.008 -1.288716 -9.120235 7.730277 39 H 1.0000 0 1.008 1.500957 -7.344689 8.317953 40 C 6.0000 0 12.011 -3.459904 -11.692284 -1.003978 41 H 1.0000 0 1.008 -2.199614 -13.251584 -0.549608 42 H 1.0000 0 1.008 -3.533968 -11.438462 -3.042862 43 H 1.0000 0 1.008 -5.332868 -12.020487 -0.239895 44 O 8.0000 0 15.999 -0.800523 8.016011 -0.371660 45 O 8.0000 0 15.999 2.989285 5.938385 1.481110 46 O 8.0000 0 15.999 -1.153407 5.042627 3.414894 47 C 6.0000 0 12.011 8.051449 -0.042517 2.092403 48 C 6.0000 0 12.011 8.073742 1.500827 -0.033879 49 C 6.0000 0 12.011 6.372349 3.486078 -0.243895 50 C 6.0000 0 12.011 4.663251 3.894699 1.695852 51 C 6.0000 0 12.011 4.615920 2.391745 3.835191 52 C 6.0000 0 12.011 6.330796 0.409764 4.020578 53 H 1.0000 0 1.008 9.394657 -1.576283 2.257913 54 H 1.0000 0 1.008 9.433085 1.172283 -1.527112 55 H 1.0000 0 1.008 6.369333 4.733192 -1.865789 56 H 1.0000 0 1.008 3.285297 2.798195 5.334672 57 H 1.0000 0 1.008 6.331888 -0.762020 5.698333 58 C 6.0000 0 12.011 -7.996553 1.218856 3.966840 59 C 6.0000 0 12.011 -5.744314 -0.032303 4.468962 60 C 6.0000 0 12.011 -3.459196 1.239522 4.281082 61 C 6.0000 0 12.011 -3.478657 3.758467 3.583092 62 C 6.0000 0 12.011 -5.695745 5.048581 3.090358 63 C 6.0000 0 12.011 -7.969639 3.751886 3.286241 64 H 1.0000 0 1.008 -9.776000 0.222915 4.120033 65 H 1.0000 0 1.008 -5.743749 -2.003250 5.014796 66 H 1.0000 0 1.008 -1.693647 0.288084 4.684825 67 H 1.0000 0 1.008 -5.638106 7.032053 2.590237 68 H 1.0000 0 1.008 -9.723629 4.734821 2.911902 69 C 6.0000 0 12.011 -2.671601 14.657557 3.372549 70 C 6.0000 0 12.011 -4.043155 13.843271 1.289513 71 C 6.0000 0 12.011 -3.394415 11.615972 0.070812 72 C 6.0000 0 12.011 -1.365389 10.231204 0.966329 73 C 6.0000 0 12.011 0.043010 11.012022 3.025361 74 C 6.0000 0 12.011 -0.637188 13.243330 4.228322 75 H 1.0000 0 1.008 -3.182080 16.395083 4.321680 76 H 1.0000 0 1.008 -5.625816 14.943296 0.605734 77 H 1.0000 0 1.008 -4.430271 10.943233 -1.558807 78 H 1.0000 0 1.008 1.640272 9.918034 3.676984 79 H 1.0000 0 1.008 0.445759 13.876917 5.843581 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369753655951 0.00000000 0.00000000 C 1 2 0 2.971680601331 77.85051089 0.00000000 C 2 1 3 2.821134634528 123.07183658 319.33114688 C 2 1 3 1.430682414691 118.17084877 266.87000990 C 5 2 1 1.506440812454 121.74032547 209.30217138 H 6 5 2 1.093673226538 108.21009820 83.39347364 H 6 5 2 1.090822775599 110.90683676 326.08202563 H 3 1 2 1.082206304962 96.32167108 208.77192135 C 1 2 3 1.495879430459 121.33862024 268.90698514 H 10 1 2 1.094392410875 109.28219882 244.32600319 H 10 1 2 1.092962856380 110.39292816 128.07268608 H 10 1 2 1.088043463829 112.61759918 5.26678637 C 1 2 3 1.505266207474 125.41346428 95.27362005 H 14 1 2 1.087156487575 114.61043362 329.83574470 H 14 1 2 1.089736807916 110.25727580 207.39189532 H 14 1 2 1.094694217615 108.94888477 90.60052203 C 4 2 1 1.513655182783 125.61430328 226.63166287 C 6 5 2 1.529430119123 109.63343317 205.27904712 H 18 4 2 1.087933161907 111.36365348 136.83721869 H 18 4 2 1.090815538527 108.19628152 255.64258093 H 5 2 1 1.087013989292 117.89024072 356.15957011 C 4 2 1 1.373952805033 89.96783768 357.08898665 C 3 1 2 1.344923855077 87.02148122 88.35993078 H 4 2 1 1.084776889326 70.28005632 118.18682819 H 3 1 2 1.081328063913 89.69053598 325.84004794 H 24 3 1 1.083391019040 119.56384256 95.86452750 H 23 4 2 1.087035620519 116.67994522 239.31727598 Au 2 1 3 2.077761474749 124.43553525 85.07362809 P 29 2 1 2.292779230753 174.59055875 210.87614119 C 19 6 5 1.520000885352 111.50756706 173.17210639 C 19 6 5 1.526669536669 109.26769289 294.62647173 O 31 19 6 1.205003393105 124.92592646 349.91579732 O 32 19 6 1.206834610969 124.85704637 104.16315052 O 31 19 6 1.331645668833 110.42896085 172.63655274 O 32 19 6 1.329425689707 110.72848065 287.09578595 C 35 31 19 1.442289717294 115.97048730 178.50181803 H 37 35 31 1.084481470331 105.47755834 180.18533648 H 37 35 31 1.087934902776 109.96430547 60.59838160 H 37 35 31 1.087972729827 110.06776283 299.83995916 C 36 32 19 1.443082078828 116.09704794 178.39260440 H 41 36 32 1.087867843709 109.94951519 60.78581255 H 41 36 32 1.087965612119 110.07290963 299.99075533 H 41 36 32 1.084430214048 105.41303329 180.34910109 O 30 29 2 1.584305130129 115.38613068 165.75249265 O 30 29 2 1.607313767281 115.17024709 46.62277833 O 30 29 2 1.604870415249 115.27690667 290.55244497 C 25 4 2 3.193687820653 115.94680860 177.27698378 C 48 25 4 1.390385480862 71.95852696 131.11701765 C 49 48 25 1.388025580655 120.25632771 78.45072366 C 50 49 48 1.385050330118 118.84087091 0.00000000 C 51 50 49 1.383763503811 121.89776977 0.36684936 C 48 25 4 1.388327763940 89.68164834 252.89895897 H 48 25 4 1.082428062222 109.20868852 14.77256056 H 49 48 25 1.082616638211 120.13056344 257.79633828 H 50 49 48 1.082661546363 121.72090845 179.03160775 H 52 51 50 1.082449110289 119.82125418 178.40474372 H 53 48 25 1.082932454280 120.23026653 112.43840395 C 47 30 29 4.158488078744 118.67225335 324.27038402 C 59 47 30 1.389037703451 59.88017589 97.96343484 C 60 59 47 1.387474761168 120.19109805 359.87971588 C 61 60 59 1.383234232721 118.69109634 359.87004630 C 62 61 60 1.382222691912 122.18516494 0.57301324 C 59 47 30 1.388036983512 60.19490741 277.77869326 H 59 47 30 1.082138703444 179.72838475 164.28599155 H 60 59 47 1.082237168516 120.70727635 179.72436349 H 61 60 59 1.082604418471 120.82419908 179.42953109 H 63 62 61 1.082888940310 120.06149163 178.59860030 H 64 59 47 1.082263909394 120.18645628 180.40875714 C 45 30 29 4.154299403307 130.85024819 159.82421592 C 70 45 30 1.388347606471 58.89232550 219.17022054 C 71 70 45 1.386702771983 120.24010574 0.23482132 C 72 71 70 1.383621623187 118.88020104 359.97682275 C 73 72 71 1.383257005318 121.98517240 359.50514597 C 70 45 30 1.387132699922 60.94155580 39.26768573 H 70 45 30 1.081961927856 178.99955680 210.30009753 H 71 70 45 1.082218854941 120.20429539 180.25143352 H 72 71 70 1.082064578764 121.65884596 180.15285431 H 74 73 72 1.080956206742 120.83732049 180.99840334 H 75 70 45 1.082328650232 120.10792592 179.67674744 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588459280685 0.00000000 0.00000000 C 1 2 0 5.615662494003 77.85051089 0.00000000 C 2 1 3 5.331171846178 123.07183658 319.33114688 C 2 1 3 2.703597948383 118.17084877 266.87000990 C 5 2 1 2.846760572500 121.74032547 209.30217138 H 6 5 2 2.066742878159 108.21009820 83.39347364 H 6 5 2 2.061356306526 110.90683676 326.08202563 H 3 1 2 2.045073536781 96.32167108 208.77192135 C 1 2 3 2.826802452933 121.33862024 268.90698514 H 10 1 2 2.068101939596 109.28219882 244.32600319 H 10 1 2 2.065400473107 110.39292816 128.07268608 H 10 1 2 2.056104168440 112.61759918 5.26678637 C 1 2 3 2.844540890772 125.41346428 95.27362005 H 14 1 2 2.054428026233 114.61043362 329.83574470 H 14 1 2 2.059304125016 110.25727580 207.39189532 H 14 1 2 2.068672271680 108.94888477 90.60052203 C 4 2 1 2.860393756650 125.61430328 226.63166287 C 6 5 2 2.890204066114 109.63343317 205.27904712 H 18 4 2 2.055895728016 111.36365348 136.83721869 H 18 4 2 2.061342630442 108.19628152 255.64258093 H 5 2 1 2.054158743502 117.89024072 356.15957011 C 4 2 1 2.596394522444 89.96783768 357.08898665 C 3 1 2 2.541537757074 87.02148122 88.35993078 H 4 2 1 2.049931237234 70.28005632 118.18682819 H 3 1 2 2.043413901720 89.69053598 325.84004794 H 24 3 1 2.047312321936 119.56384256 95.86452750 H 23 4 2 2.054199620598 116.67994522 239.31727598 Au 2 1 3 3.926400158888 124.43553525 85.07362809 P 29 2 1 4.332724831666 174.59055875 210.87614119 C 19 6 5 2.872385396633 111.50756706 173.17210639 C 19 6 5 2.884987321305 109.26769289 294.62647173 O 31 19 6 2.277126403414 124.92592646 349.91579732 O 32 19 6 2.280586903669 124.85704637 104.16315052 O 31 19 6 2.516445621517 110.42896085 172.63655274 O 32 19 6 2.512250468945 110.72848065 287.09578595 C 35 31 19 2.725532571456 115.97048730 178.50181803 H 37 35 31 2.049372976238 105.47755834 180.18533648 H 37 35 31 2.055899017780 109.96430547 60.59838160 H 37 35 31 2.055970500547 110.06776283 299.83995916 C 36 32 19 2.727029917754 116.09704794 178.39260440 H 41 36 32 2.055772294509 109.94951519 60.78581255 H 41 36 32 2.055957050029 110.07290963 299.99075533 H 41 36 32 2.049276115901 105.41303329 180.34910109 O 30 29 2 2.993902808511 115.38613068 165.75249265 O 30 29 2 3.037382831442 115.17024709 46.62277833 O 30 29 2 3.032765565254 115.27690667 290.55244497 C 25 4 2 6.035195338275 115.94680860 177.27698378 C 48 25 4 2.627447779409 71.95852696 131.11701765 C 49 48 25 2.622988214315 120.25632771 78.45072366 C 50 49 48 2.617365805620 118.84087091 0.00000000 C 51 50 49 2.614934056318 121.89776977 0.36684936 C 48 25 4 2.623559257967 89.68164834 252.89895897 H 48 25 4 2.045492597271 109.20868852 14.77256056 H 49 48 25 2.045848954246 120.13056344 257.79633828 H 50 49 48 2.045933818353 121.72090845 179.03160775 H 52 51 50 2.045532372353 119.82125418 178.40474372 H 53 48 25 2.046445760124 120.23026653 112.43840395 C 47 30 29 7.858403600003 118.67225335 324.27038402 C 59 47 30 2.624900849214 59.88017589 97.96343484 C 60 59 47 2.621947316336 120.19109805 359.87971588 C 61 60 59 2.613933878907 118.69109634 359.87004630 C 62 61 60 2.612022343806 122.18516494 0.57301324 C 59 47 30 2.623009762592 60.19490741 277.77869326 H 59 47 30 2.044945788425 179.72838475 164.28599155 H 60 59 47 2.045131860445 120.70727635 179.72436349 H 61 60 59 2.045825862283 120.82419908 179.42953109 H 63 62 61 2.046363530638 120.06149163 178.59860030 H 64 59 47 2.045182393382 120.18645628 180.40875714 C 45 30 29 7.850488150563 130.85024819 159.82421592 C 70 45 30 2.623596754916 58.89232550 219.17022054 C 71 70 45 2.620488468197 120.24010574 0.23482132 C 72 71 70 2.614665940795 118.88020104 359.97682275 C 73 72 71 2.613976912879 121.98517240 359.50514597 C 70 45 30 2.621300914259 60.94155580 39.26768573 H 70 45 30 2.044611730977 178.99955680 210.30009753 H 71 70 45 2.045097252804 120.20429539 180.25143352 H 72 71 70 2.044805713080 121.65884596 180.15285431 H 74 73 72 2.042711193505 120.83732049 180.99840334 H 75 70 45 2.045304735836 120.10792592 179.67674744 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.834 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430550776 Eh Current gradient norm .... 0.002513901 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044786533 0.000076591 0.000694252 0.001063069 0.001147551 WARNING! Eigenvalue 2 too small, replaced by 0.000100000 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04478653 and components: 1. -0.02442074 2. 0.14836215 3. 0.04742754 4. -0.00827411 5. -0.00214524 6. -0.00770463 7. 0.03710568 8. -0.00196735 9. -0.02539122 10. 0.00051681 11. 0.00327784 12. 0.02744256 13. -0.00246047 14. 0.00373484 15. -0.00216794 16. 0.04931926 17. -0.04872034 18. -0.03269382 19. -0.00109792 20. -0.00119393 21. -0.00125448 22. 0.15438519 23. -0.16067106 24. 0.09439660 25. -0.00567985 26. -0.00600716 27. -0.00608748 28. -0.00147970 29. -0.00914244 30. 0.00635502 31. -0.00157722 32. -0.00072889 33. -0.00101707 34. 0.00191532 35. 0.00021004 36. -0.00380875 37. 0.00012664 38. 0.00000702 39. 0.00003913 40. 0.00001190 41. 0.00028979 42. 0.00006350 43. -0.00015219 44. -0.00017774 45. -0.00327229 46. -0.00077388 47. -0.00520599 48. -0.00039067 49. 0.00059690 50. 0.00157552 51. 0.00454438 52. -0.00038906 53. 0.00026402 54. 0.00001124 55. -0.00007857 56. -0.00007262 57. 0.00003982 58. 0.01950563 59. 0.00010805 60. -0.00023586 61. -0.02433548 62. -0.00003073 63. -0.00008685 64. -0.00205733 65. 0.00274568 66. -0.00011217 67. -0.00014556 68. 0.00038409 69. -0.00000074 70. -0.00078328 71. 0.00331999 72. -0.00118740 73. -0.00008273 74. -0.00003054 75. 0.00040399 76. 0.00054204 77. -0.00030267 78. 0.00257135 79. -0.00040949 80. 0.00080514 81. 0.00055592 82. -0.00658415 83. 0.00197725 84. -0.00001862 85. -0.00001041 86. 0.00046800 87. -0.00008284 88. -0.00457239 89. -0.00434620 90. -0.01470092 91. -0.02692723 92. -0.05214664 93. 0.08305855 94. -0.02080587 95. -0.00625652 96. -0.02396832 97. -0.08864944 98. -0.00826499 99. -0.01015595 100. -0.07761844 101. -0.03256871 102. -0.04310144 103. 0.07780282 104. 0.04275319 105. 0.00275870 106. -0.10693722 107. 0.00585707 108. -0.01908775 109. -0.02465212 110. -0.00630462 111. 0.00799503 112. -0.00054946 113. -0.00806357 114. 0.02835457 115. -0.01380135 116. -0.00401755 117. 0.00827281 118. -0.00636134 119. -0.00493255 120. 0.02181339 121. 0.01640465 122. 0.01498096 123. 0.00008248 124. 0.00466024 125. -0.06938853 126. 0.03450672 127. -0.01052631 128. 0.01625746 129. -0.11955296 130. 0.05851966 131. 0.04070036 132. 0.01274203 133. 0.03830143 134. -0.01616835 135. -0.02652040 136. 0.05008982 137. 0.02197566 138. -0.08034873 139. 0.00063554 140. 0.01238680 141. -0.00208267 142. 0.02425184 143. 0.00723260 144. -0.03540466 145. -0.00513421 146. 0.00013116 147. -0.00060784 148. 0.00065271 149. 0.00307891 150. 0.00254291 151. -0.00552131 152. 0.00062426 153. 0.00124896 154. -0.00024568 155. 0.00000331 156. 0.00002667 157. -0.00002372 158. 0.00008416 159. 0.00015973 160. -0.00013122 161. -0.00015226 162. -0.00033125 163. 0.00086201 164. -0.00025361 165. -0.00004935 166. 0.00967237 167. -0.01740998 168. -0.00645993 169. -0.00068907 170. 0.00085147 171. -0.00012633 172. -0.00030200 173. 0.00024371 174. 0.00007683 175. 0.00269920 176. -0.00256592 177. -0.00001327 178. -0.00043767 179. -0.00214600 180. 0.00275454 181. 0.00012060 182. -0.00022104 183. 0.00011012 184. 0.00043448 185. -0.00083062 186. 0.00042922 187. -0.00027466 188. -0.00046555 189. 0.00074061 190. -0.00125952 191. 0.00250475 192. -0.00124227 193. -0.00353642 194. 0.00307088 195. 0.00046453 196. 0.00127755 197. -0.00018581 198. -0.00106574 199. 0.00008424 200. 0.00106161 201. -0.00115016 202. 0.00004998 203. 0.00004786 204. -0.00009604 205. 0.00121110 206. 0.00000629 207. -0.00122213 208. 0.00086762 209. -0.00065996 210. -0.00020777 211. -0.00018817 212. 0.00064013 213. -0.00045764 214. 0.00000919 215. -0.00077863 216. 0.00069095 217. 0.00013214 218. -0.00021694 219. 0.00007287 220. 0.00041865 221. -0.00033871 222. -0.00008649 223. -0.01036738 224. 0.07690413 225. 0.01837287 226. -0.06889864 227. 0.28399496 228. -0.10218120 229. 0.33712107 230. -0.04905509 231. -0.19076534 232. 0.13912770 233. -0.23047708 234. 0.17883944 235. -0.15575705 236. -0.05760103 237. 0.02088791 238. -0.04835432 239. 0.03013462 240. 0.01630250 241. -0.02819231 242. 0.03552409 243. 0.05817339 244. -0.04564827 245. -0.02299897 246. -0.09280196 247. -0.12417889 248. 0.20272122 249. 0.20194500 250. -0.12495511 251. -0.08172047 252. -0.04924781 253. -0.13592577 254. -0.02913263 255. -0.05021290 256. -0.11581059 257. -0.02736458 258. -0.00997442 259. -0.03961497 260. 0.00062351 261. -0.01676666 262. -0.06160529 263. -0.16086557 264. 0.17756751 265. -0.19405706 266. 0.14437603 267. 0.04000869 268. 0.07774800 269. -0.01532935 270. 0.02240996 271. 0.16740429 272. -0.05268420 273. 0.22109529 274. 0.00100680 275. -0.01732102 276. -0.07973451 277. -0.02460823 278. -0.01677318 279. -0.03901196 280. -0.04071521 281. 0.04529022 282. 0.00960250 283. -0.03670639 284. 0.04929904 285. -0.06105441 286. 0.06460326 287. -0.06357981 288. -0.00701620 289. 0.06712866 290. 0.00599606 291. 0.00203117 292. -0.00241144 293. -0.00018920 294. 0.00024814 295. 0.00032305 296. 0.00004865 297. 0.00104538 298. 0.00056491 299. 0.00144198 300. 0.00328870 301. -0.01219873 302. 0.03026709 303. 0.00244424 304. 0.00596184 305. -0.01670530 306. 0.00008139 307. -0.01165583 308. -0.02176602 309. 0.00052597 310. 0.00292542 311. -0.00136543 312. 0.00103401 313. 0.00962892 314. 0.01151402 315. 0.00094098 316. 0.00282608 317. -0.01402660 318. -0.00558755 319. -0.00608680 320. 0.00235226 321. -0.03829418 322. -0.04608328 323. 0.00491312 324. -0.00322396 325. 0.00432968 326. -0.00380739 327. 0.00150874 328. 0.00209861 329. -0.00090041 330. -0.00031055 331. -0.00233860 332. -0.00475299 333. 0.00010296 334. -0.00231143 335. 0.00122780 336. 0.00129269 337. 0.00008118 338. 0.00014608 339. -0.00225082 340. -0.00111453 341. -0.00207950 342. -0.00094322 343. 0.00112621 344. 0.00098777 345. 0.00281730 346. 0.00267886 347. -0.00152826 348. -0.00318827 349. -0.00189589 350. -0.00048316 351. -0.00217974 352. -0.00019931 353. 0.00010146 354. -0.00017756 355. -0.00035186 356. -0.00063089 357. 0.00026264 358. 0.00019875 359. 0.00071924 360. 0.00065535 361. -0.00106286 362. 0.00010062 363. -0.00261270 364. -0.00144922 365. 0.00075986 366. 0.00229969 367. -0.00156319 368. -0.00002337 369. -0.00078552 370. 0.00148755 371. 0.00379018 372. 0.00606324 373. -0.00093797 374. -0.00551287 375. 0.00101740 376. -0.00383405 377. -0.00143095 378. -0.00628240 379. -0.00085842 380. 0.00158663 381. -0.00253096 382. -0.00008591 383. 0.00098509 384. -0.00018072 385. 0.00267315 386. 0.00150734 Lambda that maximizes along the TS mode: 0.00000190 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00006281 step = 0.00006281 In cycle 2: lambdaN = -0.00006582 step = 0.00000301 In cycle 3: lambdaN = -0.00006582 step = 0.00000000 Lambda that minimizes along all other modes: -0.00006582 Calculated stepsize too large ( 0.2233 > 0.1000). Scaled with 0.4478. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0217185516 RMS(Int)= 0.0050796066 done Storing new coordinates .... done The predicted energy change is .... 0.004062852 Previously predicted energy change .... 0.001691967 Actually observed energy change .... -0.000056363 Ratio of predicted to observed change .... 0.033311874 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000563626 0.0000050000 NO RMS gradient 0.0001502450 0.0001000000 NO MAX gradient 0.0008686720 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0447812318 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0237 Max(Angles) 0.09 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3698 -0.000195 0.0001 1.3699 2. B(C 4,C 1) 1.4307 -0.000159 0.0001 1.4307 3. B(C 5,C 4) 1.5064 0.000236 -0.0000 1.5064 4. B(H 6,C 5) 1.0937 0.000025 0.0000 1.0937 5. B(H 7,C 5) 1.0908 -0.000039 0.0000 1.0909 6. B(H 8,C 2) 1.0822 -0.000187 0.0001 1.0823 7. B(C 9,C 0) 1.4959 0.000024 -0.0001 1.4958 8. B(H 10,C 9) 1.0944 0.000011 -0.0000 1.0944 9. B(H 11,H 8) 2.8440 -0.000565 0.0237 2.8677 10. B(H 11,C 9) 1.0930 -0.000012 -0.0001 1.0928 11. B(H 12,C 9) 1.0880 0.000000 -0.0000 1.0880 12. B(C 13,C 0) 1.5053 -0.000095 0.0000 1.5053 13. B(H 14,C 13) 1.0872 0.000040 0.0000 1.0872 14. B(H 15,C 13) 1.0897 -0.000006 0.0000 1.0897 15. B(H 16,C 13) 1.0947 0.000002 -0.0000 1.0947 16. B(C 17,C 3) 1.5137 -0.000258 0.0000 1.5137 17. B(C 18,C 17) 1.5462 -0.000474 0.0000 1.5462 18. B(C 18,C 5) 1.5294 -0.000210 -0.0000 1.5294 19. B(H 19,C 17) 1.0879 0.000004 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000044 -0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000034 -0.0000 1.0870 22. B(C 22,C 3) 1.3740 -0.000869 -0.0003 1.3737 23. B(C 23,C 22) 1.4292 0.000842 0.0004 1.4297 24. B(C 23,C 2) 1.3449 -0.000713 -0.0001 1.3448 25. B(H 24,C 3) 1.0848 0.000012 0.0000 1.0848 26. B(H 25,C 2) 1.0813 -0.000020 0.0000 1.0814 27. B(H 26,C 23) 1.0834 0.000028 -0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000009 0.0000 1.0871 29. B(Au 28,C 1) 2.0778 0.000045 -0.0001 2.0777 30. B(P 29,Au 28) 2.2928 0.000081 -0.0002 2.2926 31. B(C 30,C 18) 1.5200 -0.000010 0.0000 1.5200 32. B(C 31,C 18) 1.5267 0.000005 -0.0000 1.5266 33. B(O 32,C 30) 1.2050 0.000077 -0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000007 0.0000 1.2068 35. B(O 34,C 30) 1.3316 0.000018 0.0000 1.3317 36. B(O 35,C 31) 1.3294 0.000013 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000005 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000001 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000001 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000001 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000001 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000001 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000097 -0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000060 -0.0001 1.6072 47. B(O 46,P 29) 1.6049 0.000020 0.0001 1.6050 48. B(C 48,C 47) 1.3904 0.000001 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000009 0.0000 1.3880 50. B(C 50,C 49) 1.3851 -0.000025 -0.0000 1.3850 51. B(C 50,O 45) 1.4026 -0.000033 -0.0001 1.4024 52. B(C 51,C 50) 1.3838 -0.000001 0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000010 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000000 0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000003 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000002 -0.0000 1.0827 58. B(H 55,H 25) 2.9218 -0.000166 -0.0060 2.9158 59. B(H 56,C 51) 1.0824 -0.000002 -0.0000 1.0824 60. B(H 57,C 52) 1.0829 -0.000005 0.0000 1.0829 61. B(H 57,H 20) 3.0290 0.000043 0.0030 3.0320 62. B(C 59,C 58) 1.3890 -0.000002 -0.0000 1.3890 63. B(C 60,C 59) 1.3875 -0.000014 0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000050 0.0000 1.3833 65. B(C 61,O 46) 1.4085 -0.000009 0.0000 1.4085 66. B(C 62,C 61) 1.3822 -0.000004 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000004 -0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000015 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000001 -0.0000 1.0821 70. B(H 65,C 59) 1.0822 0.000012 0.0000 1.0823 71. B(H 66,O 32) 2.7651 -0.000029 0.0121 2.7772 72. B(H 66,C 60) 1.0826 0.000022 0.0000 1.0826 73. B(H 67,C 62) 1.0829 0.000000 0.0000 1.0829 74. B(H 68,C 63) 1.0823 -0.000000 -0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000005 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000028 0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000021 -0.0000 1.3836 78. B(C 72,O 44) 1.4017 0.000055 0.0000 1.4017 79. B(C 73,C 72) 1.3833 0.000022 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000037 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000019 0.0000 1.3871 82. B(H 75,H 7) 10.1293 -0.000028 0.0070 10.1363 83. B(H 75,C 69) 1.0820 0.000047 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 0.000000 -0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000001 -0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000003 -0.0000 1.0810 87. B(H 79,C 74) 1.0823 -0.000003 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.34 0.000008 0.01 121.35 89. A(C 9,C 0,C 13) 112.98 0.000067 -0.02 112.96 90. A(C 1,C 0,C 13) 125.41 -0.000091 -0.00 125.41 91. A(C 4,C 1,Au 28) 117.37 -0.000035 -0.01 117.36 92. A(C 0,C 1,Au 28) 124.44 0.000260 0.06 124.50 93. A(C 0,C 1,C 4) 118.17 -0.000213 -0.04 118.13 94. A(H 8,C 2,H 25) 116.93 0.000121 -0.02 116.91 95. A(C 23,C 2,H 25) 122.45 0.000045 -0.02 122.43 96. A(H 8,C 2,C 23) 120.54 -0.000174 0.03 120.57 97. A(C 17,C 3,C 22) 121.86 0.000333 0.02 121.88 98. A(C 22,C 3,H 24) 119.08 -0.000105 -0.00 119.08 99. A(C 17,C 3,H 24) 116.02 -0.000198 0.00 116.02 100. A(C 1,C 4,C 5) 121.74 -0.000035 -0.07 121.67 101. A(C 5,C 4,H 21) 112.54 -0.000031 0.00 112.54 102. A(C 1,C 4,H 21) 117.89 0.000013 0.02 117.91 103. A(C 4,C 5,H 6) 108.21 -0.000170 -0.04 108.17 104. A(H 6,C 5,C 18) 111.57 -0.000102 -0.01 111.56 105. A(H 6,C 5,H 7) 107.20 -0.000002 0.00 107.20 106. A(C 4,C 5,C 18) 109.63 0.000035 0.06 109.69 107. A(H 7,C 5,C 18) 109.31 0.000099 -0.01 109.30 108. A(C 4,C 5,H 7) 110.91 0.000138 -0.00 110.90 109. A(H 10,C 9,H 11) 106.04 -0.000266 -0.02 106.02 110. A(H 11,C 9,H 12) 109.56 0.000038 -0.01 109.55 111. A(C 0,C 9,H 10) 109.28 -0.000245 -0.02 109.27 112. A(C 0,C 9,H 12) 112.62 0.000012 -0.00 112.61 113. A(H 10,C 9,H 12) 108.72 -0.000017 0.01 108.73 114. A(C 0,C 9,H 11) 110.39 0.000453 0.03 110.43 115. A(C 0,C 13,H 14) 114.61 -0.000007 0.01 114.62 116. A(H 15,C 13,H 16) 106.71 -0.000018 -0.01 106.70 117. A(H 14,C 13,H 16) 107.74 0.000030 0.01 107.75 118. A(H 14,C 13,H 15) 108.26 0.000000 -0.01 108.26 119. A(C 0,C 13,H 15) 110.26 0.000004 -0.03 110.23 120. A(C 0,C 13,H 16) 108.95 -0.000010 0.02 108.97 121. A(H 19,C 17,H 20) 108.21 -0.000068 -0.00 108.21 122. A(C 3,C 17,H 20) 108.20 -0.000012 -0.04 108.16 123. A(C 18,C 17,H 20) 109.14 0.000259 -0.02 109.12 124. A(C 3,C 17,H 19) 111.36 0.000476 -0.01 111.35 125. A(C 3,C 17,C 18) 109.57 -0.000734 0.06 109.63 126. A(C 18,C 17,H 19) 110.30 0.000088 0.00 110.30 127. A(C 30,C 18,C 31) 109.71 -0.000121 0.02 109.73 128. A(C 5,C 18,C 31) 109.27 0.000019 -0.00 109.27 129. A(C 5,C 18,C 17) 105.65 -0.000219 0.01 105.66 130. A(C 17,C 18,C 30) 110.11 -0.000006 -0.01 110.10 131. A(C 5,C 18,C 30) 111.51 0.000231 -0.03 111.48 132. A(C 17,C 18,C 31) 110.53 0.000097 0.00 110.53 133. A(C 23,C 22,H 27) 117.40 0.000063 -0.01 117.38 134. A(C 3,C 22,H 27) 116.68 -0.000037 0.01 116.69 135. A(C 3,C 22,C 23) 125.72 -0.000004 0.02 125.74 136. A(C 22,C 23,H 26) 116.92 -0.000036 -0.01 116.91 137. A(C 2,C 23,H 26) 119.56 -0.000138 0.02 119.58 138. A(C 2,C 23,C 22) 123.33 0.000204 0.01 123.34 139. A(C 1,Au 28,P 29) 174.59 0.000032 -0.03 174.56 140. A(O 45,P 29,O 46) 100.26 -0.000132 0.01 100.27 141. A(O 44,P 29,O 46) 106.45 0.000086 -0.00 106.45 142. A(Au 28,P 29,O 46) 115.28 -0.000173 -0.01 115.26 143. A(O 44,P 29,O 45) 102.46 -0.000051 -0.04 102.42 144. A(Au 28,P 29,O 45) 115.17 0.000238 0.05 115.22 145. A(Au 28,P 29,O 44) 115.39 0.000023 -0.02 115.37 146. A(O 32,C 30,O 34) 124.58 0.000020 0.00 124.59 147. A(C 18,C 30,O 32) 124.93 -0.000018 0.00 124.93 148. A(C 18,C 30,O 34) 110.43 -0.000002 -0.00 110.43 149. A(O 33,C 31,O 35) 124.34 -0.000017 0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000009 0.00 110.73 151. A(C 18,C 31,O 33) 124.86 0.000007 -0.01 124.85 152. A(C 30,O 34,C 36) 115.97 0.000001 -0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000002 -0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.96 0.000001 -0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000000 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000001 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000001 0.00 110.88 159. A(O 34,C 36,H 39) 110.07 -0.000000 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000001 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000000 -0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000000 0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000000 0.00 109.57 164. A(O 35,C 40,H 42) 110.07 0.000000 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000001 0.00 109.95 166. A(P 29,O 44,C 72) 128.90 0.000108 -0.02 128.88 167. A(P 29,O 45,C 50) 118.28 0.000059 0.09 118.37 168. A(P 29,O 46,C 61) 118.31 -0.000004 -0.02 118.28 169. A(C 52,C 47,H 53) 120.03 0.000000 0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000001 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000001 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000004 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000005 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000009 0.00 120.26 175. A(C 50,C 49,H 55) 119.43 -0.000039 -0.00 119.43 176. A(C 48,C 49,H 55) 121.72 0.000027 -0.00 121.72 177. A(C 48,C 49,C 50) 118.84 0.000012 0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000008 -0.00 121.90 179. A(O 45,C 50,C 51) 119.87 0.000090 0.02 119.89 180. A(O 45,C 50,C 49) 118.21 -0.000099 -0.01 118.20 181. A(C 52,C 51,H 56) 121.52 0.000006 -0.00 121.51 182. A(C 50,C 51,H 56) 119.82 0.000010 0.00 119.83 183. A(C 50,C 51,C 52) 118.65 -0.000015 -0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000006 -0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000011 -0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000005 0.00 120.42 187. A(C 63,C 58,H 64) 119.91 -0.000003 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000002 -0.00 120.01 189. A(C 59,C 58,C 63) 120.07 0.000005 0.00 120.08 190. A(C 60,C 59,H 65) 119.10 0.000003 0.02 119.12 191. A(C 58,C 59,H 65) 120.71 0.000004 -0.02 120.68 192. A(C 58,C 59,C 60) 120.19 -0.000007 0.00 120.19 193. A(C 61,C 60,H 66) 120.48 -0.000002 -0.01 120.48 194. A(C 59,C 60,H 66) 120.82 -0.000002 0.01 120.84 195. A(C 59,C 60,C 61) 118.69 0.000004 -0.00 118.69 196. A(C 60,C 61,C 62) 122.19 0.000001 -0.00 122.18 197. A(O 46,C 61,C 62) 119.43 0.000055 -0.02 119.40 198. A(O 46,C 61,C 60) 118.38 -0.000056 0.02 118.40 199. A(C 63,C 62,H 67) 121.43 0.000006 0.00 121.43 200. A(C 61,C 62,H 67) 120.06 0.000008 -0.01 120.05 201. A(C 61,C 62,C 63) 118.50 -0.000014 0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000005 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000006 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000011 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000012 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000006 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000018 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000008 0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000003 -0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000005 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000019 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000011 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000008 -0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000029 0.00 121.99 215. A(O 44,C 72,C 73) 122.19 0.000041 -0.01 122.19 216. A(O 44,C 72,C 71) 115.81 -0.000012 0.01 115.82 217. A(C 72,C 73,C 74) 118.38 0.000009 0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000005 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000004 -0.00 120.83 220. A(C 69,C 74,C 73) 120.68 0.000011 -0.00 120.67 221. A(C 73,C 74,H 79) 119.22 -0.000004 0.00 119.22 222. A(C 69,C 74,H 79) 120.11 -0.000007 0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -6.02 -0.000130 -0.28 -6.30 224. D(Au 28,C 1,C 0,C 13) -179.65 0.000056 -0.31 -179.96 225. D(C 4,C 1,C 0,C 13) 2.14 -0.000395 -0.47 1.68 226. D(C 4,C 1,C 0,C 9) 175.78 -0.000581 -0.43 175.34 227. D(C 5,C 4,C 1,Au 28) 30.97 0.000116 0.10 31.07 0.28 228. D(H 21,C 4,C 1,Au 28) 177.83 0.000005 0.04 177.86 229. D(C 5,C 4,C 1,C 0) -150.70 0.000540 0.25 -150.44 0.34 230. D(H 21,C 4,C 1,C 0) -3.84 0.000430 0.19 -3.65 231. D(H 6,C 5,C 4,C 1) 83.39 -0.000089 -0.09 83.31 232. D(H 7,C 5,C 4,H 21) 177.63 0.000028 -0.01 177.62 233. D(H 7,C 5,C 4,C 1) -33.92 -0.000064 -0.06 -33.98 234. D(H 6,C 5,C 4,H 21) -65.06 0.000002 -0.03 -65.10 235. D(C 18,C 5,C 4,C 1) -154.72 -0.000299 -0.09 -154.81 236. D(H 10,C 9,C 0,C 13) 58.69 0.000012 -0.28 58.41 237. D(H 10,C 9,C 0,C 1) -115.67 0.000186 -0.31 -115.99 238. D(H 11,C 9,C 0,C 13) -57.56 0.000218 -0.27 -57.83 239. D(H 11,C 9,C 0,C 1) 128.07 0.000392 -0.30 127.77 240. D(H 12,C 9,C 0,C 1) 5.27 0.000001 -0.31 4.96 241. D(H 16,C 13,C 0,C 1) 90.60 -0.000077 0.15 90.76 242. D(H 14,C 13,C 0,C 9) 155.74 0.000072 0.09 155.83 243. D(H 15,C 13,C 0,C 9) 33.30 0.000073 0.12 33.41 244. D(H 14,C 13,C 0,C 1) -30.16 -0.000103 0.12 -30.05 245. D(H 15,C 13,C 0,C 1) -152.61 -0.000102 0.14 -152.46 246. D(H 20,C 17,C 3,C 22) 139.26 0.000272 0.03 139.29 247. D(C 18,C 17,C 3,C 22) -101.85 0.000157 0.02 -101.83 248. D(C 18,C 17,C 3,H 24) 98.09 0.000091 -0.02 98.07 249. D(H 19,C 17,C 3,H 24) -139.61 0.000016 0.02 -139.59 250. D(H 19,C 17,C 3,C 22) 20.46 0.000082 0.06 20.52 251. D(C 17,C 18,C 5,H 6) 173.41 0.000047 -0.00 173.41 252. D(C 17,C 18,C 5,H 7) -68.21 0.000045 -0.01 -68.22 253. D(C 17,C 18,C 5,C 4) 53.56 0.000301 0.02 53.58 254. D(C 30,C 18,C 5,H 7) 51.41 0.000031 -0.02 51.38 255. D(C 30,C 18,C 17,H 20) -28.12 -0.000005 0.05 -28.07 256. D(C 30,C 18,C 5,C 4) 173.17 0.000287 0.00 173.17 257. D(C 30,C 18,C 17,C 3) -146.42 0.000286 0.07 -146.36 258. D(C 30,C 18,C 17,H 19) 90.64 0.000122 0.03 90.68 259. D(C 5,C 18,C 17,H 20) 92.42 0.000139 0.02 92.43 260. D(C 5,C 18,C 17,H 19) -148.83 0.000267 0.01 -148.82 261. D(C 5,C 18,C 17,C 3) -25.89 0.000430 0.04 -25.85 262. D(C 30,C 18,C 5,H 6) -66.97 0.000032 -0.02 -66.99 263. D(H 27,C 22,C 3,H 24) 172.05 0.000180 0.11 172.16 264. D(H 27,C 22,C 3,C 17) 12.57 0.000126 0.06 12.64 265. D(C 23,C 22,C 3,H 24) -13.29 0.000458 0.26 -13.03 266. D(C 23,C 22,C 3,C 17) -172.77 0.000404 0.22 -172.55 267. D(H 26,C 23,C 22,H 27) 2.22 -0.000037 0.03 2.25 268. D(H 26,C 23,C 22,C 3) -172.41 -0.000312 -0.12 -172.53 269. D(C 2,C 23,C 22,H 27) 177.21 0.000344 0.19 177.40 270. D(C 2,C 23,C 22,C 3) 2.58 0.000069 0.04 2.62 271. D(H 26,C 23,C 2,H 25) -176.40 -0.000080 -0.10 -176.50 272. D(H 26,C 23,C 2,H 8) 0.28 -0.000237 -0.08 0.20 273. D(C 22,C 23,C 2,H 25) 8.74 -0.000475 -0.26 8.48 274. D(C 22,C 23,C 2,H 8) -174.58 -0.000633 -0.24 -174.83 275. D(P 29,Au 28,C 1,C 4) 29.09 0.000261 1.71 30.80 276. D(P 29,Au 28,C 1,C 0) -149.12 -0.000184 1.56 -147.57 277. D(O 46,P 29,Au 28,C 1) -69.45 0.000099 -2.31 -71.76 278. D(O 45,P 29,Au 28,C 1) 46.62 -0.000028 -2.26 44.36 279. D(O 44,P 29,Au 28,C 1) 165.75 0.000112 -2.28 163.47 280. D(O 34,C 30,C 18,C 17) -70.43 -0.000071 0.08 -70.34 281. D(O 34,C 30,C 18,C 5) 172.64 0.000062 0.09 172.73 282. D(O 32,C 30,C 18,C 31) -131.28 -0.000020 0.10 -131.18 283. D(O 32,C 30,C 18,C 17) 106.85 -0.000059 0.09 106.94 284. D(O 32,C 30,C 18,C 5) -10.08 0.000074 0.10 -9.99 285. D(O 33,C 31,C 18,C 5) 104.16 -0.000131 -0.05 104.11 286. D(O 35,C 31,C 18,C 17) 171.25 0.000095 -0.06 171.19 287. D(O 35,C 31,C 18,C 5) -72.90 -0.000103 -0.04 -72.95 288. D(O 33,C 31,C 18,C 30) -133.30 0.000091 -0.07 -133.38 289. D(O 33,C 31,C 18,C 17) -11.68 0.000067 -0.07 -11.75 290. D(C 36,O 34,C 30,C 18) 178.50 0.000002 0.02 178.52 291. D(C 36,O 34,C 30,O 32) 1.21 -0.000008 0.01 1.22 292. D(C 40,O 35,C 31,O 33) 1.31 0.000015 -0.02 1.29 293. D(C 40,O 35,C 31,C 18) 178.39 -0.000012 -0.03 178.36 294. D(H 39,C 36,O 34,C 30) -60.16 0.000000 0.01 -60.15 295. D(H 38,C 36,O 34,C 30) 60.60 0.000000 0.01 60.61 296. D(H 37,C 36,O 34,C 30) -179.81 0.000002 0.01 -179.81 297. D(H 43,C 40,O 35,C 31) -179.65 -0.000000 0.05 -179.60 298. D(H 42,C 40,O 35,C 31) -60.01 0.000001 0.04 -59.97 299. D(H 41,C 40,O 35,C 31) 60.79 0.000000 0.04 60.83 300. D(C 72,O 44,P 29,O 46) 31.97 0.000012 -0.07 31.89 301. D(C 72,O 44,P 29,O 45) -72.83 0.000147 -0.08 -72.91 302. D(C 72,O 44,P 29,Au 28) 161.23 -0.000131 -0.11 161.12 303. D(C 50,O 45,P 29,O 46) 91.62 0.000079 -0.23 91.39 304. D(C 50,O 45,P 29,O 44) -158.83 0.000117 -0.24 -159.07 305. D(C 50,O 45,P 29,Au 28) -32.75 0.000255 -0.26 -33.00 306. D(C 61,O 46,P 29,O 45) -160.40 -0.000016 0.11 -160.29 307. D(C 61,O 46,P 29,O 44) 93.22 0.000063 0.15 93.37 308. D(C 61,O 46,P 29,Au 28) -36.11 0.000092 0.18 -35.92 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000010 -0.00 -0.00 310. D(H 54,C 48,C 47,C 52) 179.00 -0.000017 0.00 179.01 311. D(C 49,C 48,C 47,H 53) -179.34 -0.000010 -0.00 -179.35 312. D(C 49,C 48,C 47,C 52) -0.34 -0.000017 0.01 -0.34 313. D(H 55,C 49,C 48,H 54) -0.32 -0.000037 0.02 -0.30 314. D(H 55,C 49,C 48,C 47) 179.03 -0.000037 0.02 179.05 315. D(C 50,C 49,C 48,H 54) -179.35 0.000006 0.02 -179.33 316. D(C 50,C 49,C 48,C 47) -0.00 0.000006 0.02 0.01 317. D(C 51,C 50,C 49,H 55) -178.69 0.000064 -0.02 -178.71 318. D(C 51,C 50,C 49,C 48) 0.37 0.000023 -0.02 0.34 319. D(O 45,C 50,C 49,H 55) -0.32 0.000065 -0.08 -0.40 320. D(O 45,C 50,C 49,C 48) 178.74 0.000024 -0.08 178.66 321. D(C 51,C 50,O 45,P 29) -79.03 0.000292 0.27 -78.75 322. D(C 49,C 50,O 45,P 29) 102.57 0.000292 0.33 102.89 323. D(H 56,C 51,C 50,C 49) 178.40 -0.000004 -0.01 178.39 324. D(H 56,C 51,C 50,O 45) 0.06 -0.000002 0.04 0.10 325. D(C 52,C 51,C 50,C 49) -0.37 -0.000039 0.00 -0.37 326. D(C 52,C 51,C 50,O 45) -178.72 -0.000037 0.06 -178.66 327. D(H 57,C 52,C 51,H 56) 0.31 -0.000000 0.03 0.34 328. D(H 57,C 52,C 51,C 50) 179.06 0.000035 0.01 179.07 329. D(C 47,C 52,C 51,H 56) -178.74 -0.000008 0.04 -178.70 330. D(C 47,C 52,C 51,C 50) 0.01 0.000027 0.02 0.03 331. D(H 57,C 52,C 47,H 53) 0.30 -0.000015 -0.01 0.29 332. D(H 57,C 52,C 47,C 48) -178.70 -0.000008 -0.02 -178.72 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000006 -0.02 179.32 334. D(C 51,C 52,C 47,C 48) 0.34 0.000001 -0.03 0.32 335. D(H 65,C 59,C 58,H 64) 0.01 -0.000002 -0.01 -0.00 336. D(H 65,C 59,C 58,C 63) 179.54 -0.000002 -0.01 179.53 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000000 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.31 -0.000000 -0.00 -0.31 339. D(H 66,C 60,C 59,H 65) -0.42 0.000002 0.00 -0.42 340. D(H 66,C 60,C 59,C 58) 179.43 0.000001 -0.01 179.42 341. D(C 61,C 60,C 59,H 65) -179.98 0.000002 0.01 -179.97 342. D(C 61,C 60,C 59,C 58) -0.13 0.000001 -0.00 -0.13 343. D(C 62,C 61,C 60,H 66) -178.99 -0.000001 0.01 -178.98 344. D(C 62,C 61,C 60,C 59) 0.57 -0.000001 0.00 0.58 345. D(O 46,C 61,C 60,H 66) -0.04 0.000000 0.02 -0.01 346. D(O 46,C 61,C 60,C 59) 179.52 0.000000 0.01 179.54 347. D(C 62,C 61,O 46,P 29) -82.46 -0.000001 -0.28 -82.73 348. D(C 60,C 61,O 46,P 29) 98.56 -0.000001 -0.29 98.27 349. D(C 63,C 62,C 61,O 46) -179.50 0.000001 -0.01 -179.51 350. D(H 67,C 62,C 61,C 60) 178.60 -0.000001 0.01 178.61 351. D(H 67,C 62,C 61,O 46) -0.34 -0.000001 0.00 -0.34 352. D(C 63,C 62,C 61,C 60) -0.56 0.000001 -0.00 -0.56 353. D(H 68,C 63,C 62,H 67) 0.69 0.000002 -0.01 0.67 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000001 0.00 179.84 355. D(C 58,C 63,C 62,H 67) -179.04 0.000002 -0.01 -179.05 356. D(C 58,C 63,C 62,C 61) 0.11 -0.000001 0.00 0.11 357. D(H 68,C 63,C 58,H 64) 0.12 0.000000 -0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 0.000000 -0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.85 0.000000 0.00 179.85 360. D(C 62,C 63,C 58,C 59) 0.32 0.000001 0.00 0.32 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000002 -0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.65 0.000001 -0.00 -179.65 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000004 -0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000002 -0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.14 0.000001 -0.00 0.13 366. D(H 77,C 71,C 70,C 69) -179.85 0.000004 -0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000002 0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 0.000001 -0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.33 -0.000002 0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.49 0.000001 -0.00 -0.50 371. D(O 44,C 72,C 71,H 77) 0.47 0.000005 0.02 0.48 372. D(O 44,C 72,C 71,C 70) -179.36 0.000008 0.01 -179.35 373. D(C 73,C 72,O 44,P 29) 39.01 0.000008 0.23 39.24 374. D(C 71,C 72,O 44,P 29) -142.12 0.000000 0.21 -141.91 375. D(H 78,C 73,C 72,C 71) -179.00 0.000003 -0.00 -179.00 376. D(H 78,C 73,C 72,O 44) -0.21 -0.000005 -0.01 -0.22 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000002 0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.47 -0.000010 -0.01 179.46 379. D(H 79,C 74,C 73,H 78) -0.40 0.000001 -0.01 -0.40 380. D(H 79,C 74,C 73,C 72) 179.92 0.000005 -0.01 179.91 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000004 -0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 0.000001 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.14 -0.000001 0.01 -0.13 384. D(H 79,C 74,C 69,C 70) 179.58 -0.000004 0.01 179.59 385. D(C 73,C 74,C 69,H 75) -179.86 0.000003 0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.14 0.000001 0.00 -0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.054 %) Internal coordinates : 0.000 s ( 0.099 %) B/P matrices and projection : 0.037 s (44.278 %) Hessian update/contruction : 0.015 s (18.236 %) Making the step : 0.025 s (29.288 %) Converting the step to Cartesian: 0.003 s ( 4.010 %) Storing new data : 0.000 s ( 0.097 %) Checking convergence : 0.000 s ( 0.231 %) Final printing : 0.003 s ( 3.707 %) Total time : 0.084 s Time for energy+gradient : 1.849 s Time for complete geometry iter : 2.205 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.561478 -0.638247 -3.595014 C -0.359166 -0.643513 -2.240233 C 2.395877 -0.318689 -3.388638 C 1.790830 -1.985982 -1.004763 C -0.193741 -1.906050 -1.587936 C -0.608284 -2.117155 -0.155180 H -1.679780 -2.335773 -0.138363 H -0.454891 -1.210789 0.432123 H 2.526050 0.236917 -4.308281 C -0.844917 0.630556 -4.334636 H -1.849573 0.580584 -4.765710 H -0.159564 0.740995 -5.178684 H -0.781625 1.509740 -3.696802 C -0.662013 -1.861244 -4.466852 H -0.088612 -2.715745 -4.116211 H -0.340980 -1.627990 -5.481780 H -1.711130 -2.167107 -4.531153 C 1.689046 -2.887281 0.207079 C 0.208407 -3.258155 0.453073 H 2.288517 -3.786751 0.083892 H 2.069010 -2.340228 1.070903 H -0.296755 -2.806266 -2.188402 C 2.194550 -2.459154 -2.229522 C 2.462935 -1.661835 -3.385486 H 1.858816 -0.922430 -0.802242 H 2.264419 0.257564 -2.483064 H 2.652303 -2.190000 -4.312252 H 2.234756 -3.539133 -2.346656 Au -0.225984 1.063844 -1.063847 P 0.060241 2.837884 0.359809 C -0.054848 -3.398647 1.943513 C -0.142110 -4.563235 -0.257219 O -0.671409 -2.608630 2.612621 O 0.554559 -5.111358 -1.076175 O 0.541844 -4.489588 2.420100 O -1.350833 -4.984479 0.101790 C 0.396467 -4.721354 3.836189 H 0.942426 -5.636566 4.037223 H -0.655858 -4.834739 4.087905 H 0.816626 -3.888372 4.395915 C -1.815177 -6.195193 -0.531499 H -1.145057 -7.018688 -0.294348 H -1.858287 -6.059527 -1.610108 H -2.804485 -6.372366 -0.124223 O -0.416847 4.241118 -0.199888 O 1.580982 3.134990 0.786782 O -0.615836 2.671675 1.805925 C 4.249407 -0.035425 1.139504 C 4.271124 0.777615 0.011854 C 3.373728 1.829582 -0.109291 C 2.462441 2.051157 0.909914 C 2.427410 1.259435 2.044315 C 3.331770 0.208931 2.152272 H 4.957909 -0.848187 1.234921 H 4.995936 0.599787 -0.772417 H 3.379593 2.486566 -0.969806 H 1.718267 1.478694 2.832167 H 3.324363 -0.408460 3.041949 C -4.242947 0.657620 2.090755 C -3.053295 -0.008427 2.356335 C -1.841961 0.661269 2.259501 C -1.848087 1.995033 1.892769 C -3.019104 2.681576 1.632263 C -4.224489 1.998702 1.733326 H -5.186161 0.133117 2.169826 H -3.056763 -1.051948 2.643251 H -0.909270 0.154833 2.473211 H -2.985173 3.731568 1.369547 H -5.150960 2.521909 1.535339 C -1.399198 7.761493 1.774990 C -2.125776 7.330391 0.673288 C -1.785200 6.149768 0.030569 C -0.713391 5.415237 0.506030 C 0.032656 5.828561 1.595050 C -0.324581 7.011292 2.229462 H -1.667193 8.682511 2.275517 H -2.961792 7.913874 0.310215 H -2.334054 5.793555 -0.831249 H 0.876372 5.248150 1.941069 H 0.249000 7.346613 3.083874 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.061040 -1.206112 -6.793593 1 C 6.0000 0 12.011 -0.678725 -1.216063 -4.233427 2 C 6.0000 0 12.011 4.527552 -0.602235 -6.403598 3 C 6.0000 0 12.011 3.384178 -3.752961 -1.898726 4 C 6.0000 0 12.011 -0.366117 -3.601912 -3.000764 5 C 6.0000 0 12.011 -1.149491 -4.000843 -0.293247 6 H 1.0000 0 1.008 -3.174325 -4.413972 -0.261468 7 H 1.0000 0 1.008 -0.859619 -2.288060 0.816594 8 H 1.0000 0 1.008 4.773542 0.447709 -8.141471 9 C 6.0000 0 12.011 -1.596662 1.191578 -8.191276 10 H 1.0000 0 1.008 -3.495186 1.097145 -9.005886 11 H 1.0000 0 1.008 -0.301532 1.400278 -9.786295 12 H 1.0000 0 1.008 -1.477056 2.852995 -6.985943 13 C 6.0000 0 12.011 -1.251023 -3.517241 -8.441127 14 H 1.0000 0 1.008 -0.167453 -5.132014 -7.778511 15 H 1.0000 0 1.008 -0.644359 -3.076456 -10.359063 16 H 1.0000 0 1.008 -3.233567 -4.095238 -8.562638 17 C 6.0000 0 12.011 3.191835 -5.456171 0.391323 18 C 6.0000 0 12.011 0.393833 -6.157021 0.856185 19 H 1.0000 0 1.008 4.324671 -7.155923 0.158533 20 H 1.0000 0 1.008 3.909862 -4.422390 2.023713 21 H 1.0000 0 1.008 -0.560787 -5.303073 -4.135480 22 C 6.0000 0 12.011 4.147098 -4.647129 -4.213186 23 C 6.0000 0 12.011 4.654272 -3.140412 -6.397642 24 H 1.0000 0 1.008 3.512653 -1.743141 -1.516018 25 H 1.0000 0 1.008 4.279131 0.486726 -4.692311 26 H 1.0000 0 1.008 5.012125 -4.138500 -8.148975 27 H 1.0000 0 1.008 4.223077 -6.687991 -4.434538 28 Au 79.0000 0 196.966 -0.427048 2.010374 -2.010380 29 P 15.0000 0 30.974 0.113840 5.362823 0.679940 30 C 6.0000 0 12.011 -0.103648 -6.422512 3.672707 31 C 6.0000 0 12.011 -0.268549 -8.623265 -0.486073 32 O 8.0000 0 15.999 -1.268779 -4.929597 4.937139 33 O 8.0000 0 15.999 1.047964 -9.659067 -2.033676 34 O 8.0000 0 15.999 1.023937 -8.484092 4.573327 35 O 8.0000 0 15.999 -2.552704 -9.419300 0.192356 36 C 6.0000 0 12.011 0.749214 -8.922065 7.249346 37 H 1.0000 0 1.008 1.780928 -10.651566 7.629246 38 H 1.0000 0 1.008 -1.239392 -9.136333 7.725021 39 H 1.0000 0 1.008 1.543199 -7.347959 8.307075 40 C 6.0000 0 12.011 -3.430188 -11.707219 -1.004388 41 H 1.0000 0 1.008 -2.163843 -13.263397 -0.556238 42 H 1.0000 0 1.008 -3.511653 -11.450847 -3.042663 43 H 1.0000 0 1.008 -5.299708 -12.042026 -0.234748 44 O 8.0000 0 15.999 -0.787726 8.014552 -0.377733 45 O 8.0000 0 15.999 2.987622 5.924272 1.486802 46 O 8.0000 0 15.999 -1.163761 5.048735 3.412704 47 C 6.0000 0 12.011 8.030215 -0.066943 2.153351 48 C 6.0000 0 12.011 8.071254 1.469480 0.022401 49 C 6.0000 0 12.011 6.375423 3.457409 -0.206531 50 C 6.0000 0 12.011 4.653339 3.876125 1.719489 51 C 6.0000 0 12.011 4.587140 2.379987 3.863196 52 C 6.0000 0 12.011 6.296133 0.394822 4.067205 53 H 1.0000 0 1.008 9.369091 -1.602841 2.333662 54 H 1.0000 0 1.008 9.440950 1.133433 -1.459657 55 H 1.0000 0 1.008 6.386506 4.698929 -1.832667 56 H 1.0000 0 1.008 3.247054 2.794327 5.352020 57 H 1.0000 0 1.008 6.282135 -0.771878 5.748451 58 C 6.0000 0 12.011 -8.018007 1.242722 3.950955 59 C 6.0000 0 12.011 -5.769891 -0.015924 4.452828 60 C 6.0000 0 12.011 -3.480803 1.249618 4.269839 61 C 6.0000 0 12.011 -3.492379 3.770066 3.576815 62 C 6.0000 0 12.011 -5.705280 5.067444 3.084530 63 C 6.0000 0 12.011 -7.983128 3.776999 3.275512 64 H 1.0000 0 1.008 -9.800424 0.251554 4.100376 65 H 1.0000 0 1.008 -5.776445 -1.987894 4.995021 66 H 1.0000 0 1.008 -1.718271 0.292591 4.673692 67 H 1.0000 0 1.008 -5.641160 7.051641 2.588068 68 H 1.0000 0 1.008 -9.733904 4.765718 2.901370 69 C 6.0000 0 12.011 -2.644102 14.667096 3.354245 70 C 6.0000 0 12.011 -4.017134 13.852431 1.272330 71 C 6.0000 0 12.011 -3.373539 11.621377 0.057767 72 C 6.0000 0 12.011 -1.348114 10.233314 0.956258 73 C 6.0000 0 12.011 0.061712 11.014383 3.014208 74 C 6.0000 0 12.011 -0.613370 13.249423 4.213073 75 H 1.0000 0 1.008 -3.150538 16.407569 4.300104 76 H 1.0000 0 1.008 -5.596976 14.955054 0.586222 77 H 1.0000 0 1.008 -4.410723 10.948233 -1.570833 78 H 1.0000 0 1.008 1.656103 9.917565 3.668088 79 H 1.0000 0 1.008 0.470543 13.883086 5.827678 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369813859463 0.00000000 0.00000000 C 1 2 0 2.981721271773 77.61211565 0.00000000 C 2 1 3 2.819768126649 123.21486058 319.14159160 C 2 1 3 1.430684345972 118.12519316 266.70786792 C 5 2 1 1.506387387725 121.70178246 209.53069030 H 6 5 2 1.093700235414 108.19429725 83.32468039 H 6 5 2 1.090849065213 110.91224954 326.02450774 H 3 1 2 1.082305833210 96.63225538 208.89883316 C 1 2 3 1.495739998692 121.35287308 268.65066796 H 10 1 2 1.094373744942 109.26910185 244.00834692 H 10 1 2 1.092850863528 110.41358902 127.76438039 H 10 1 2 1.088027593059 112.61564676 4.95611794 C 1 2 3 1.505300425758 125.41983015 94.97807807 H 14 1 2 1.087156854203 114.61774569 329.95899782 H 14 1 2 1.089746658144 110.23287020 207.53967999 H 14 1 2 1.094683903006 108.96768358 90.75742928 C 4 2 1 1.513691447551 125.66071216 226.85821193 C 6 5 2 1.529326493095 109.62629246 205.22122989 H 18 4 2 1.087927642390 111.38200372 136.81009993 H 18 4 2 1.090793736141 108.17735662 255.60264231 H 5 2 1 1.086995346522 117.90554145 356.34123335 C 4 2 1 1.373651549111 89.85298382 357.29410734 C 3 1 2 1.344822114308 86.70823559 88.48148422 H 4 2 1 1.084793801094 70.29448552 118.41799007 H 3 1 2 1.081394386811 89.68486336 325.96615789 H 24 3 1 1.083380514980 119.57870433 95.96658780 H 23 4 2 1.087055569239 116.69015018 239.37515048 Au 2 1 3 2.077664109191 124.49267791 85.05796015 P 29 2 1 2.292583516347 174.56544389 212.44039246 C 19 6 5 1.520016965218 111.49727599 173.15883478 C 19 6 5 1.526633610377 109.27753081 294.62251484 O 31 19 6 1.204980939721 124.92479895 350.02734043 O 32 19 6 1.206845048818 124.85151713 104.08928239 O 31 19 6 1.331663922628 110.42860309 172.74118609 O 32 19 6 1.329415576127 110.73156012 287.03297947 C 35 31 19 1.442274747793 115.96815418 178.51907776 H 37 35 31 1.084481409089 105.47850307 180.19300218 H 37 35 31 1.087936442742 109.96310732 60.60767436 H 37 35 31 1.087972562983 110.07000905 299.85159437 C 36 32 19 1.443087061113 116.09688108 178.36512420 H 41 36 32 1.087862650127 109.95082715 60.83034785 H 41 36 32 1.087961874156 110.07214224 300.03398523 H 41 36 32 1.084432016240 105.41460495 180.39509988 O 30 29 2 1.584279128092 115.36667383 163.47234336 O 30 29 2 1.607242522518 115.22285228 44.36688913 O 30 29 2 1.604978899231 115.26412878 288.24379841 C 21 18 4 3.173476790359 128.36644893 331.55025819 C 48 21 18 1.390359753744 114.70210277 32.16862174 C 49 48 21 1.388030368942 120.25680665 82.21962579 C 50 49 48 1.385034724017 118.84236247 0.00000000 C 51 50 49 1.383805046918 121.89545560 0.34418772 C 48 21 18 1.388331682594 71.90884966 147.48485219 H 48 21 18 1.082433604240 84.62304342 271.51212499 H 49 48 21 1.082615711310 120.12887450 261.56403214 H 50 49 48 1.082657551382 121.72022200 179.05066720 H 52 51 50 1.082436371659 119.82565291 178.39120368 H 53 48 21 1.082936585619 120.23056032 72.66963269 C 47 30 29 4.158542850170 118.63803690 324.43883571 C 59 47 30 1.389036323150 59.88866914 97.69038285 C 60 59 47 1.387515284815 120.19395885 359.88484996 C 61 60 59 1.383277274125 118.68657969 359.86852554 C 62 61 60 1.382202547926 122.18414182 0.57609995 C 59 47 30 1.388018691816 60.18667771 277.49991928 H 59 47 30 1.082132024973 179.73481450 164.94379090 H 60 59 47 1.082252574354 120.68291888 179.71679920 H 61 60 59 1.082618795815 120.83474139 179.41944959 H 63 62 61 1.082891700080 120.05226560 178.61065115 H 64 59 47 1.082262949404 120.18645600 180.40244720 C 45 30 29 4.154298178401 130.83121729 159.72107214 C 70 45 30 1.388347960913 58.89480490 219.39007841 C 71 70 45 1.386705094399 120.24030570 0.23953141 C 72 71 70 1.383608618883 118.87937039 359.97627716 C 73 72 71 1.383252832846 121.98608444 359.50478569 C 70 45 30 1.387136330057 60.93908078 39.48190519 H 70 45 30 1.081953798953 179.00113648 210.18876702 H 71 70 45 1.082218556927 120.20452195 180.25441816 H 72 71 70 1.082062093183 121.65793591 180.14944697 H 74 73 72 1.080954242131 120.83356566 180.99714365 H 75 70 45 1.082338099365 120.10822514 179.68186822 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588573048835 0.00000000 0.00000000 C 1 2 0 5.634636611339 77.61211565 0.00000000 C 2 1 3 5.328589520527 123.21486058 319.14159160 C 2 1 3 2.703601597975 118.12519316 266.70786792 C 5 2 1 2.846659614394 121.70178246 209.53069030 H 6 5 2 2.066793917538 108.19429725 83.32468039 H 6 5 2 2.061405986697 110.91224954 326.02450774 H 3 1 2 2.045261617912 96.63225538 208.89883316 C 1 2 3 2.826538965080 121.35287308 268.65066796 H 10 1 2 2.068066666094 109.26910185 244.00834692 H 10 1 2 2.065188837286 110.41358902 127.76438039 H 10 1 2 2.056074177031 112.61564676 4.95611794 C 1 2 3 2.844605553958 125.41983015 94.97807807 H 14 1 2 2.054428719060 114.61774569 329.95899782 H 14 1 2 2.059322739247 110.23287020 207.53967999 H 14 1 2 2.068652779893 108.96768358 90.75742928 C 4 2 1 2.860462287130 125.66071216 226.85821193 C 6 5 2 2.890008241300 109.62629246 205.22122989 H 18 4 2 2.055885297640 111.38200372 136.81009993 H 18 4 2 2.061301429903 108.17735662 255.60264231 H 5 2 1 2.054123513774 117.90554145 356.34123335 C 4 2 1 2.595825231257 89.85298382 357.29410734 C 3 1 2 2.541345494883 86.70823559 88.48148422 H 4 2 1 2.049963195843 70.29448552 118.41799007 H 3 1 2 2.043539233832 89.68486336 325.96615789 H 24 3 1 2.047292472138 119.57870433 95.96658780 H 23 4 2 2.054237318215 116.69015018 239.37515048 Au 2 1 3 3.926216164648 124.49267791 85.05796015 P 29 2 1 4.332354985038 174.56544389 212.44039246 C 19 6 5 2.872415783176 111.49727599 173.15883478 C 19 6 5 2.884919430452 109.27753081 294.62251484 O 31 19 6 2.277083972668 124.92479895 350.02734043 O 32 19 6 2.280606628344 124.85151713 104.08928239 O 31 19 6 2.516480116190 110.42860309 172.74118609 O 32 19 6 2.512231357048 110.73156012 287.03297947 C 35 31 19 2.725504283199 115.96815418 178.51907776 H 37 35 31 2.049372860507 105.47850307 180.19300218 H 37 35 31 2.055901927895 109.96310732 60.60767436 H 37 35 31 2.055970185258 110.07000905 299.85159437 C 36 32 19 2.727039332909 116.09688108 178.36512420 H 41 36 32 2.055762480061 109.95082715 60.83034785 H 41 36 32 2.055949986302 110.07214224 300.03398523 H 41 36 32 2.049279521550 105.41460495 180.39509988 O 30 29 2 2.993853671781 115.36667383 163.47234336 O 30 29 2 3.037248198351 115.22285228 44.36688913 O 30 29 2 3.032970570269 115.26412878 288.24379841 C 21 18 4 5.997002026135 128.36644893 331.55025819 C 48 21 18 2.627399162202 114.70210277 32.16862174 C 49 48 21 2.622997262866 120.25680665 82.21962579 C 50 49 48 2.617336314363 118.84236247 0.00000000 C 51 50 49 2.615012561412 121.89545560 0.34418772 C 48 21 18 2.623566663149 71.90884966 147.48485219 H 48 21 18 2.045503070166 84.62304342 271.51212499 H 49 48 21 2.045847202657 120.12887450 261.56403214 H 50 49 48 2.045926268934 121.72022200 179.05066720 H 52 51 50 2.045508299832 119.82565291 178.39120368 H 53 48 21 2.046453567224 120.23056032 72.66963269 C 47 30 29 7.858507102998 118.63803690 324.43883571 C 59 47 30 2.624898240823 59.88866914 97.69038285 C 60 59 47 2.622023894931 120.19395885 359.88484996 C 61 60 59 2.614015215373 118.68657969 359.86852554 C 62 61 60 2.611984277189 122.18414182 0.57609995 C 59 47 30 2.622975196295 60.18667771 277.49991928 H 59 47 30 2.044933167945 179.73481450 164.94379090 H 60 59 47 2.045160973260 120.68291888 179.71679920 H 61 60 59 2.045853031526 120.83474139 179.41944959 H 63 62 61 2.046368745848 120.05226560 178.61065115 H 64 59 47 2.045180579264 120.18645600 180.40244720 C 45 30 29 7.850485835827 130.83121729 159.72107214 C 70 45 30 2.623597424714 58.89480490 219.39007841 C 71 70 45 2.620492856928 120.24030570 0.23953141 C 72 71 70 2.614641366223 118.87937039 359.97627716 C 73 72 71 2.613969028049 121.98608444 359.50478569 C 70 45 30 2.621307774220 60.93908078 39.48190519 H 70 45 30 2.044596369577 179.00113648 210.18876702 H 71 70 45 2.045096689639 120.20452195 180.25441816 H 72 71 70 2.044801016013 121.65793591 180.14944697 H 74 73 72 2.042707480929 120.83356566 180.99714365 H 75 70 45 2.045322592110 120.10822514 179.68186822 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.820 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430548428 Eh Current gradient norm .... 0.002797511 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044801346 -0.000138389 0.000713463 0.001048813 0.001267342 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04480135 and components: 1. -0.02427828 2. 0.14825341 3. 0.04740232 4. -0.00827340 5. -0.00214537 6. -0.00768179 7. 0.03710427 8. -0.00196230 9. -0.02872809 10. 0.00046668 11. 0.00327268 12. 0.02745786 13. 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320. 0.00232053 321. -0.03873873 322. -0.04652796 323. 0.00494451 324. -0.00319379 325. 0.00435674 326. -0.00378156 327. 0.00150075 328. 0.00209484 329. -0.00091298 330. -0.00031888 331. -0.00233862 332. -0.00476447 333. 0.00010767 334. -0.00231818 335. 0.00123375 336. 0.00129287 337. 0.00008413 338. 0.00014325 339. -0.00224202 340. -0.00110320 341. -0.00208012 342. -0.00094130 343. 0.00112127 344. 0.00099188 345. 0.00277098 346. 0.00264159 347. -0.00133387 348. -0.00295434 349. -0.00186485 350. -0.00051576 351. -0.00217203 352. -0.00020858 353. 0.00012243 354. -0.00018021 355. -0.00032009 356. -0.00062273 357. 0.00026533 358. 0.00020726 359. 0.00071106 360. 0.00065299 361. -0.00106104 362. 0.00010067 363. -0.00261081 364. -0.00144909 365. 0.00075912 366. 0.00229887 367. -0.00156264 368. -0.00002289 369. -0.00078352 370. 0.00148828 371. 0.00378126 372. 0.00605306 373. -0.00121587 374. -0.00578000 375. 0.00101818 376. -0.00382187 377. -0.00143343 378. -0.00627347 379. -0.00085760 380. 0.00159071 381. -0.00253117 382. -0.00008286 383. 0.00098035 384. -0.00018370 385. 0.00266946 386. 0.00150541 Lambda that maximizes along the TS mode: 0.00000068 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00004082 step = -0.05009757 In cycle 2: lambdaN = -0.00005447 step = 0.00001365 In cycle 3: lambdaN = -0.00005437 step = -0.00000011 In cycle 4: lambdaN = -0.00005437 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0501 fct2 99990.0501 fct3 0.0000 lambda1 -0.0501 lambda2 -99990.0501 Using lambda anyway Hessian diagonal increased by 0.0003 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04446296 and components: 1. -0.02427828 2. 0.14825341 3. 0.04740232 4. -0.00827340 5. -0.00214537 6. -0.00768179 7. 0.03710427 8. -0.00196230 9. -0.02872809 10. 0.00046668 11. 0.00327268 12. 0.02745786 13. -0.00246551 14. 0.00372610 15. -0.00216755 16. 0.04932287 17. -0.04872441 18. -0.03269649 19. -0.00109687 20. -0.00119225 21. -0.00126538 22. 0.15439440 23. -0.16073056 24. 0.09448121 25. -0.00569270 26. -0.00599934 27. -0.00608819 28. -0.00148110 29. -0.00912163 30. 0.00632863 31. -0.00157912 32. -0.00073124 33. -0.00101517 34. 0.00191643 35. 0.00020944 36. -0.00380485 37. 0.00012561 38. 0.00000720 39. 0.00003887 40. 0.00001181 41. 0.00028837 42. 0.00006353 43. -0.00015271 44. -0.00017626 45. -0.00327306 46. -0.00078262 47. -0.00520114 48. -0.00040022 49. 0.00060421 50. 0.00156883 51. 0.00453790 52. -0.00038172 53. 0.00025524 54. 0.00001277 55. -0.00007626 56. -0.00007146 57. 0.00003828 58. 0.02040026 59. 0.00010957 60. -0.00023717 61. -0.02468931 62. -0.00003644 63. -0.00006764 64. -0.00204741 65. 0.00275108 66. -0.00010115 67. -0.00015462 68. 0.00037452 69. -0.00000185 70. -0.00078709 71. 0.00173085 72. -0.00117567 73. -0.00008297 74. -0.00003052 75. 0.00040591 76. 0.00054220 77. -0.00030059 78. 0.00256896 79. -0.00040753 80. 0.00080628 81. 0.00055578 82. -0.00761829 83. 0.00197945 84. -0.00001877 85. -0.00001057 86. 0.00046669 87. -0.00008080 88. -0.00454089 89. -0.00442554 90. -0.01473358 91. -0.02704965 92. -0.05198760 93. 0.08305174 94. -0.02088323 95. -0.00627602 96. -0.02393751 97. -0.08863613 98. -0.00827979 99. -0.01018034 100. -0.07760162 101. -0.03256459 102. -0.04307133 103. 0.07783108 104. 0.04273838 105. 0.00276516 106. -0.10693240 107. 0.00583301 108. -0.01908907 109. -0.02467268 110. -0.00629506 111. 0.00797511 112. -0.00053523 113. -0.00809935 114. 0.02839684 115. -0.01376854 116. -0.00400689 117. 0.00826002 118. -0.00636622 119. -0.00492135 120. 0.02177629 121. 0.01641126 122. 0.01495772 123. 0.00003465 124. 0.00463796 125. -0.06929334 126. 0.03449617 127. -0.01049951 128. 0.01625452 129. -0.11951450 130. 0.05845328 131. 0.04069404 132. 0.01275470 133. 0.03831355 134. -0.01611404 135. -0.02656987 136. 0.05012081 137. 0.02198683 138. -0.08037819 139. 0.00046792 140. 0.01232983 141. -0.00206293 142. 0.02427131 143. 0.00724222 144. -0.03542976 145. -0.00510933 146. 0.00013171 147. -0.00062318 148. 0.00066578 149. 0.00307695 150. 0.00254137 151. -0.00551745 152. 0.00062533 153. 0.00124500 154. -0.00024400 155. 0.00000323 156. 0.00002474 157. -0.00002325 158. 0.00008230 159. 0.00016140 160. -0.00013991 161. -0.00015235 162. -0.00032525 163. 0.00086292 164. -0.00025417 165. -0.00004678 166. 0.00970980 167. -0.01733970 168. -0.00638493 169. -0.00068850 170. 0.00085103 171. -0.00012634 172. -0.00029765 173. 0.00022992 174. 0.00008631 175. 0.00272452 176. -0.00257964 177. -0.00002469 178. -0.00043507 179. -0.00222105 180. 0.00282826 181. 0.00012385 182. -0.00022898 183. 0.00011500 184. 0.00044317 185. -0.00083393 186. 0.00042395 187. -0.00026722 188. -0.00046665 189. 0.00073421 190. -0.00124162 191. 0.00245589 192. -0.00121143 193. -0.00348716 194. 0.00305260 195. 0.00043359 196. 0.00127139 197. -0.00024706 198. -0.00099898 199. 0.00006705 200. 0.00105375 201. -0.00112537 202. 0.00005620 203. 0.00005374 204. -0.00010822 205. 0.00121284 206. 0.00000827 207. -0.00122584 208. 0.00087003 209. -0.00066238 210. -0.00020776 211. -0.00018703 212. 0.00064099 213. -0.00045964 214. 0.00000575 215. -0.00077049 216. 0.00068648 217. 0.00013350 218. -0.00022087 219. 0.00007543 220. 0.00042090 221. -0.00034190 222. -0.00008556 223. -0.01018958 224. 0.07723393 225. 0.01887505 226. -0.06854847 227. 0.28363900 228. -0.10224111 229. 0.33664191 230. -0.04923820 231. -0.19056487 232. 0.13901998 233. -0.23030071 234. 0.17875581 235. -0.15555313 236. -0.05732776 237. 0.02129017 238. -0.04806283 239. 0.03055511 240. 0.01666190 241. -0.02844851 242. 0.03542734 243. 0.05805157 244. -0.04588060 245. -0.02325637 246. -0.09289020 247. -0.12428661 248. 0.20271780 249. 0.20197993 250. -0.12502449 251. -0.08168164 252. -0.04922513 253. -0.13591673 254. -0.02917337 255. -0.05026603 256. -0.11586497 257. -0.02741556 258. -0.01005620 259. -0.03969185 260. 0.00051799 261. -0.01684138 262. -0.06162988 263. -0.16095569 264. 0.17758446 265. -0.19424167 266. 0.14429848 267. 0.03995232 268. 0.07777902 269. -0.01554793 270. 0.02227878 271. 0.16748283 272. -0.05274556 273. 0.22134406 274. 0.00111568 275. -0.02007102 276. -0.08231185 277. -0.02193425 278. -0.01417752 279. -0.03640588 280. -0.04082040 281. 0.04518262 282. 0.00944638 283. -0.03685068 284. 0.04915234 285. -0.06095423 286. 0.06465101 287. -0.06347868 288. -0.00690988 289. 0.06717546 290. 0.00595843 291. 0.00203291 292. -0.00238722 293. -0.00016537 294. 0.00023364 295. 0.00031015 296. 0.00003659 297. 0.00099709 298. 0.00050949 299. 0.00138899 300. 0.00338213 301. -0.01205236 302. 0.03042259 303. 0.00248292 304. 0.00600643 305. -0.01663770 306. -0.00030203 307. -0.01203434 308. -0.02220856 309. 0.00052291 310. 0.00293381 311. -0.00137310 312. 0.00103780 313. 0.00964856 314. 0.01153811 315. 0.00095052 316. 0.00284007 317. -0.01406604 318. -0.00561752 319. -0.00612799 320. 0.00232053 321. -0.03873873 322. -0.04652796 323. 0.00494451 324. -0.00319379 325. 0.00435674 326. -0.00378156 327. 0.00150075 328. 0.00209484 329. -0.00091298 330. -0.00031888 331. -0.00233862 332. -0.00476447 333. 0.00010767 334. -0.00231818 335. 0.00123375 336. 0.00129287 337. 0.00008413 338. 0.00014325 339. -0.00224202 340. -0.00110320 341. -0.00208012 342. -0.00094130 343. 0.00112127 344. 0.00099188 345. 0.00277098 346. 0.00264159 347. -0.00133387 348. -0.00295434 349. -0.00186485 350. -0.00051576 351. -0.00217203 352. -0.00020858 353. 0.00012243 354. -0.00018021 355. -0.00032009 356. -0.00062273 357. 0.00026533 358. 0.00020726 359. 0.00071106 360. 0.00065299 361. -0.00106104 362. 0.00010067 363. -0.00261081 364. -0.00144909 365. 0.00075912 366. 0.00229887 367. -0.00156264 368. -0.00002289 369. -0.00078352 370. 0.00148828 371. 0.00378126 372. 0.00605306 373. -0.00121587 374. -0.00578000 375. 0.00101818 376. -0.00382187 377. -0.00143343 378. -0.00627347 379. -0.00085760 380. 0.00159071 381. -0.00253117 382. -0.00008286 383. 0.00098035 384. -0.00018370 385. 0.00266946 386. 0.00150541 Lambda that maximizes along the TS mode: 0.00000069 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00005832 step = 0.00005832 In cycle 2: lambdaN = -0.00005850 step = 0.00000018 In cycle 3: lambdaN = -0.00005850 step = 0.00000000 Lambda that minimizes along all other modes: -0.00005850 Calculated stepsize too large ( 0.1267 > 0.1000). Scaled with 0.7896. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0198228225 RMS(Int)= 0.3197046485 done Storing new coordinates .... done The predicted energy change is .... -0.000029612 Previously predicted energy change .... 0.004062852 Actually observed energy change .... 0.000002348 Ratio of predicted to observed change .... 0.000577904 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000023479 0.0000050000 YES RMS gradient 0.0001864437 0.0001000000 NO MAX gradient 0.0010226150 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0752243513 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0398 Max(Angles) 0.10 Max(Dihed) 1.58 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3698 0.000187 -0.0003 1.3696 2. B(C 4,C 1) 1.4307 -0.000401 0.0003 1.4310 3. B(C 5,C 4) 1.5064 0.000114 0.0000 1.5064 4. B(H 6,C 5) 1.0937 0.000040 0.0000 1.0937 5. B(H 7,C 5) 1.0908 -0.000049 0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000144 -0.0001 1.0822 7. B(C 9,C 0) 1.4957 0.000057 0.0001 1.4959 8. B(H 10,C 9) 1.0944 0.000010 -0.0000 1.0943 9. B(H 11,H 8) 2.8678 -0.000680 0.0398 2.9076 10. B(H 11,C 9) 1.0929 -0.000155 0.0001 1.0929 11. B(H 12,C 9) 1.0880 -0.000015 0.0000 1.0881 12. B(C 13,C 0) 1.5053 -0.000078 -0.0001 1.5052 13. B(H 14,C 13) 1.0872 0.000031 -0.0000 1.0871 14. B(H 15,C 13) 1.0897 -0.000017 0.0000 1.0898 15. B(H 16,C 13) 1.0947 -0.000004 0.0000 1.0947 16. B(C 17,C 3) 1.5137 -0.000195 -0.0001 1.5136 17. B(C 18,C 17) 1.5461 -0.000637 0.0001 1.5462 18. B(C 18,C 5) 1.5293 -0.000390 0.0002 1.5295 19. B(H 19,C 17) 1.0879 0.000002 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000058 0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000016 0.0000 1.0870 22. B(C 22,C 3) 1.3737 -0.001023 -0.0000 1.3736 23. B(C 23,C 22) 1.4297 0.000908 0.0001 1.4298 24. B(C 23,C 2) 1.3448 -0.000603 -0.0003 1.3445 25. B(H 24,C 3) 1.0848 0.000009 0.0000 1.0848 26. B(H 25,C 2) 1.0814 -0.000008 -0.0000 1.0814 27. B(H 26,C 23) 1.0834 0.000028 0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000014 0.0000 1.0871 29. B(Au 28,C 1) 2.0777 0.000091 -0.0000 2.0776 30. B(P 29,Au 28) 2.2926 0.000109 0.0002 2.2927 31. B(C 30,C 18) 1.5200 -0.000016 -0.0000 1.5200 32. B(C 31,C 18) 1.5266 0.000009 0.0000 1.5267 33. B(O 32,C 30) 1.2050 0.000050 -0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000005 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000010 -0.0000 1.3317 36. B(O 35,C 31) 1.3294 0.000021 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000006 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000000 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000000 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000001 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 0.0000 1.0879 43. B(H 42,C 40) 1.0880 -0.000001 0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000002 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000106 -0.0000 1.5843 46. B(O 45,P 29) 1.6072 0.000098 0.0000 1.6073 47. B(O 46,P 29) 1.6050 0.000064 0.0000 1.6050 48. B(C 48,C 47) 1.3904 -0.000011 0.0000 1.3904 49. B(C 49,C 48) 1.3880 0.000002 -0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000043 -0.0000 1.3850 51. B(C 50,O 45) 1.4024 -0.000034 0.0000 1.4025 52. B(C 51,C 50) 1.3838 0.000007 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000003 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000011 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000003 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000005 0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000000 0.0000 1.0827 58. B(H 55,H 25) 2.9158 -0.000187 -0.0041 2.9117 59. B(H 56,C 51) 1.0824 0.000001 0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000009 0.0000 1.0829 61. B(H 57,H 20) 3.0319 0.000061 -0.0103 3.0216 62. B(C 59,C 58) 1.3890 -0.000009 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000044 -0.0000 1.3875 64. B(C 61,C 60) 1.3833 0.000101 -0.0001 1.3832 65. B(C 61,O 46) 1.4085 0.000042 0.0000 1.4085 66. B(C 62,C 61) 1.3822 0.000015 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 -0.000016 0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000028 0.0000 1.3880 69. B(H 64,C 58) 1.0821 -0.000001 0.0000 1.0821 70. B(H 65,C 59) 1.0823 -0.000018 -0.0000 1.0822 71. B(H 66,O 32) 2.7772 0.000038 0.0063 2.7834 72. B(H 66,C 60) 1.0826 0.000045 -0.0001 1.0826 73. B(H 67,C 62) 1.0829 0.000001 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000012 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000033 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000023 -0.0000 1.3836 78. B(C 72,O 44) 1.4017 0.000062 -0.0001 1.4017 79. B(C 73,C 72) 1.3833 0.000025 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000042 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000025 -0.0000 1.3871 82. B(H 75,H 7) 10.1363 -0.000050 0.0055 10.1418 83. B(H 75,C 69) 1.0820 0.000063 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 -0.000001 0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000001 -0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000003 0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000003 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.35 0.000136 -0.03 121.32 89. A(C 9,C 0,C 13) 112.96 -0.000038 0.02 112.98 90. A(C 1,C 0,C 13) 125.42 -0.000124 0.03 125.45 91. A(C 4,C 1,Au 28) 117.36 -0.000096 0.07 117.43 92. A(C 0,C 1,Au 28) 124.49 0.000474 -0.10 124.40 93. A(C 0,C 1,C 4) 118.13 -0.000364 0.03 118.15 94. A(H 8,C 2,H 25) 116.91 0.000102 0.04 116.96 95. A(C 23,C 2,H 25) 122.43 0.000006 0.00 122.44 96. A(H 8,C 2,C 23) 120.58 -0.000121 -0.03 120.55 97. A(C 17,C 3,C 22) 121.90 0.000327 -0.06 121.84 98. A(C 22,C 3,H 24) 119.06 -0.000112 0.03 119.10 99. A(C 17,C 3,H 24) 116.01 -0.000214 0.04 116.05 100. A(C 1,C 4,C 5) 121.70 -0.000073 -0.04 121.66 101. A(C 5,C 4,H 21) 112.54 -0.000006 0.01 112.55 102. A(C 1,C 4,H 21) 117.91 0.000046 -0.00 117.90 103. A(C 4,C 5,H 6) 108.19 -0.000089 -0.04 108.16 104. A(H 6,C 5,C 18) 111.59 -0.000039 -0.03 111.55 105. A(H 6,C 5,H 7) 107.19 -0.000036 -0.00 107.19 106. A(C 4,C 5,C 18) 109.63 -0.000223 0.08 109.70 107. A(H 7,C 5,C 18) 109.31 0.000188 0.01 109.32 108. A(C 4,C 5,H 7) 110.91 0.000206 -0.01 110.90 109. A(H 10,C 9,H 11) 106.03 -0.000361 0.02 106.04 110. A(H 11,C 9,H 12) 109.55 0.000028 -0.01 109.54 111. A(C 0,C 9,H 10) 109.27 -0.000288 0.01 109.28 112. A(C 0,C 9,H 12) 112.62 0.000007 -0.02 112.60 113. A(H 10,C 9,H 12) 108.74 -0.000036 -0.00 108.73 114. A(C 0,C 9,H 11) 110.41 0.000616 0.01 110.42 115. A(C 0,C 13,H 14) 114.62 0.000008 0.00 114.62 116. A(H 15,C 13,H 16) 106.70 -0.000029 -0.03 106.68 117. A(H 14,C 13,H 16) 107.75 0.000048 0.02 107.76 118. A(H 14,C 13,H 15) 108.25 -0.000006 0.01 108.27 119. A(C 0,C 13,H 15) 110.23 -0.000010 -0.01 110.22 120. A(C 0,C 13,H 16) 108.97 -0.000013 0.00 108.97 121. A(H 19,C 17,H 20) 108.20 -0.000070 0.01 108.21 122. A(C 3,C 17,H 20) 108.18 -0.000030 0.01 108.18 123. A(C 18,C 17,H 20) 109.14 0.000253 -0.01 109.14 124. A(C 3,C 17,H 19) 111.38 0.000521 -0.04 111.34 125. A(C 3,C 17,C 18) 109.55 -0.000747 0.08 109.63 126. A(C 18,C 17,H 19) 110.33 0.000082 -0.04 110.29 127. A(C 30,C 18,C 31) 109.72 -0.000165 -0.00 109.72 128. A(C 5,C 18,C 31) 109.28 0.000033 -0.02 109.26 129. A(C 5,C 18,C 17) 105.61 -0.000347 0.05 105.67 130. A(C 17,C 18,C 30) 110.12 0.000002 -0.00 110.12 131. A(C 5,C 18,C 30) 111.50 0.000317 -0.01 111.49 132. A(C 17,C 18,C 31) 110.54 0.000163 -0.02 110.53 133. A(C 23,C 22,H 27) 117.39 0.000056 -0.01 117.38 134. A(C 3,C 22,H 27) 116.69 -0.000033 -0.03 116.66 135. A(C 3,C 22,C 23) 125.73 0.000008 0.03 125.76 136. A(C 22,C 23,H 26) 116.91 -0.000030 -0.01 116.90 137. A(C 2,C 23,H 26) 119.58 -0.000118 -0.00 119.58 138. A(C 2,C 23,C 22) 123.33 0.000186 0.01 123.35 139. A(C 1,Au 28,P 29) 174.57 -0.000069 0.06 174.62 140. A(O 45,P 29,O 46) 100.27 -0.000167 0.02 100.29 141. A(O 44,P 29,O 46) 106.45 0.000055 -0.01 106.44 142. A(Au 28,P 29,O 46) 115.26 -0.000166 0.00 115.26 143. A(O 44,P 29,O 45) 102.42 -0.000090 0.02 102.43 144. A(Au 28,P 29,O 45) 115.22 0.000304 -0.00 115.22 145. A(Au 28,P 29,O 44) 115.37 0.000040 -0.01 115.36 146. A(O 32,C 30,O 34) 124.59 0.000015 -0.00 124.58 147. A(C 18,C 30,O 32) 124.92 -0.000022 0.01 124.93 148. A(C 18,C 30,O 34) 110.43 0.000006 -0.01 110.42 149. A(O 33,C 31,O 35) 124.35 -0.000025 0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000012 -0.00 110.73 151. A(C 18,C 31,O 33) 124.85 0.000010 0.00 124.85 152. A(C 30,O 34,C 36) 115.97 -0.000002 -0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000010 0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.96 -0.000002 -0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000001 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000001 0.00 109.53 158. A(H 37,C 36,H 39) 110.88 -0.000000 0.00 110.88 159. A(O 34,C 36,H 39) 110.07 0.000004 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 -0.000007 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000001 0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000010 -0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000000 -0.00 109.57 164. A(O 35,C 40,H 42) 110.07 -0.000001 0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000001 -0.00 109.95 166. A(P 29,O 44,C 72) 128.88 0.000157 0.01 128.89 167. A(P 29,O 45,C 50) 118.37 0.000217 -0.03 118.34 168. A(P 29,O 46,C 61) 118.28 0.000017 -0.07 118.21 169. A(C 52,C 47,H 53) 120.03 0.000002 0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000002 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000004 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000011 -0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000012 0.00 120.13 174. A(C 47,C 48,C 49) 120.26 0.000001 -0.00 120.26 175. A(C 50,C 49,H 55) 119.43 -0.000038 -0.01 119.42 176. A(C 48,C 49,H 55) 121.72 0.000033 0.01 121.73 177. A(C 48,C 49,C 50) 118.84 0.000004 0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000006 -0.00 121.89 179. A(O 45,C 50,C 51) 119.88 0.000034 0.01 119.90 180. A(O 45,C 50,C 49) 118.20 -0.000040 -0.01 118.19 181. A(C 52,C 51,H 56) 121.51 0.000006 0.00 121.51 182. A(C 50,C 51,H 56) 119.83 0.000005 -0.00 119.82 183. A(C 50,C 51,C 52) 118.65 -0.000009 0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000014 -0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000017 0.00 120.23 186. A(C 47,C 52,C 51) 120.42 0.000003 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000003 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000003 0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000005 0.00 120.08 190. A(C 60,C 59,H 65) 119.12 0.000005 -0.02 119.10 191. A(C 58,C 59,H 65) 120.68 -0.000031 0.03 120.71 192. A(C 58,C 59,C 60) 120.19 0.000026 -0.01 120.18 193. A(C 61,C 60,H 66) 120.48 0.000058 -0.01 120.46 194. A(C 59,C 60,H 66) 120.83 -0.000021 0.00 120.84 195. A(C 59,C 60,C 61) 118.69 -0.000036 0.01 118.70 196. A(C 60,C 61,C 62) 122.18 -0.000033 -0.00 122.18 197. A(O 46,C 61,C 62) 119.40 -0.000143 0.02 119.42 198. A(O 46,C 61,C 60) 118.40 0.000176 -0.02 118.39 199. A(C 63,C 62,H 67) 121.43 -0.000019 0.00 121.44 200. A(C 61,C 62,H 67) 120.05 -0.000018 0.00 120.06 201. A(C 61,C 62,C 63) 118.51 0.000037 -0.00 118.50 202. A(C 62,C 63,H 68) 119.46 -0.000001 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000000 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000001 0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000020 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000009 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000029 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000015 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000006 0.00 119.56 210. A(C 69,C 70,H 76) 120.20 -0.000008 0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000022 0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000011 -0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000010 0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000037 -0.00 121.99 215. A(O 44,C 72,C 73) 122.19 0.000038 0.01 122.19 216. A(O 44,C 72,C 71) 115.82 -0.000001 -0.01 115.81 217. A(C 72,C 73,C 74) 118.38 0.000015 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000006 -0.00 120.78 219. A(C 72,C 73,H 78) 120.83 -0.000009 0.00 120.84 220. A(C 69,C 74,C 73) 120.67 0.000015 0.00 120.68 221. A(C 73,C 74,H 79) 119.22 -0.000008 0.00 119.22 222. A(C 69,C 74,H 79) 120.11 -0.000007 -0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -6.29 -0.000285 -0.10 -6.39 224. D(Au 28,C 1,C 0,C 13) -179.96 0.000021 -0.16 -180.12 225. D(C 4,C 1,C 0,C 13) 1.69 -0.000558 -0.20 1.49 226. D(C 4,C 1,C 0,C 9) 175.36 -0.000864 -0.14 175.22 227. D(C 5,C 4,C 1,Au 28) 31.06 0.000049 0.13 31.19 0.28 228. D(H 21,C 4,C 1,Au 28) 177.87 -0.000016 0.04 177.91 229. D(C 5,C 4,C 1,C 0) -150.47 0.000596 0.15 -150.31 0.34 230. D(H 21,C 4,C 1,C 0) -3.66 0.000532 0.06 -3.59 231. D(H 6,C 5,C 4,C 1) 83.32 -0.000068 -0.08 83.25 232. D(H 7,C 5,C 4,H 21) 177.61 -0.000043 0.04 177.65 233. D(H 7,C 5,C 4,C 1) -33.98 -0.000087 -0.05 -34.02 234. D(H 6,C 5,C 4,H 21) -65.09 -0.000023 0.01 -65.08 235. D(C 18,C 5,C 4,C 1) -154.78 -0.000308 -0.10 -154.88 236. D(H 10,C 9,C 0,C 13) 58.41 -0.000029 0.16 58.57 237. D(H 10,C 9,C 0,C 1) -115.99 0.000248 0.11 -115.88 238. D(H 11,C 9,C 0,C 13) -57.83 0.000224 0.13 -57.70 239. D(H 11,C 9,C 0,C 1) 127.76 0.000501 0.08 127.84 240. D(H 12,C 9,C 0,C 1) 4.96 0.000007 0.10 5.06 241. D(H 16,C 13,C 0,C 1) 90.76 -0.000096 0.46 91.21 242. D(H 14,C 13,C 0,C 9) 155.83 0.000119 0.38 156.21 243. D(H 15,C 13,C 0,C 9) 33.41 0.000130 0.37 33.78 244. D(H 14,C 13,C 0,C 1) -30.04 -0.000154 0.43 -29.61 245. D(H 15,C 13,C 0,C 1) -152.46 -0.000144 0.42 -152.04 246. D(H 20,C 17,C 3,C 22) 139.31 0.000274 -0.06 139.26 247. D(C 18,C 17,C 3,C 22) -101.82 0.000135 -0.01 -101.83 248. D(C 18,C 17,C 3,H 24) 98.06 0.000158 -0.07 98.00 249. D(H 19,C 17,C 3,H 24) -139.60 0.000096 -0.09 -139.69 250. D(H 19,C 17,C 3,C 22) 20.52 0.000072 -0.04 20.48 251. D(C 17,C 18,C 5,H 6) 173.40 0.000005 0.01 173.41 252. D(C 17,C 18,C 5,H 7) -68.21 0.000056 -0.01 -68.22 253. D(C 17,C 18,C 5,C 4) 53.55 0.000289 0.03 53.58 254. D(C 30,C 18,C 5,H 7) 51.39 0.000018 0.02 51.41 255. D(C 30,C 18,C 17,H 20) -28.08 -0.000008 0.06 -28.02 256. D(C 30,C 18,C 5,C 4) 173.16 0.000252 0.05 173.21 257. D(C 30,C 18,C 17,C 3) -146.35 0.000316 0.01 -146.34 258. D(C 30,C 18,C 17,H 19) 90.68 0.000110 0.04 90.73 259. D(C 5,C 18,C 17,H 20) 92.43 0.000167 0.08 92.51 260. D(C 5,C 18,C 17,H 19) -148.81 0.000285 0.06 -148.75 261. D(C 5,C 18,C 17,C 3) -25.84 0.000491 0.03 -25.81 262. D(C 30,C 18,C 5,H 6) -67.00 -0.000033 0.03 -66.96 263. D(H 27,C 22,C 3,H 24) 172.15 0.000242 0.03 172.18 264. D(H 27,C 22,C 3,C 17) 12.62 0.000282 -0.03 12.59 265. D(C 23,C 22,C 3,H 24) -13.05 0.000654 0.06 -12.98 266. D(C 23,C 22,C 3,C 17) -172.58 0.000694 0.01 -172.57 267. D(H 26,C 23,C 22,H 27) 2.24 0.000001 0.07 2.31 268. D(H 26,C 23,C 22,C 3) -172.52 -0.000410 0.03 -172.49 269. D(C 2,C 23,C 22,H 27) 177.38 0.000519 0.15 177.53 270. D(C 2,C 23,C 22,C 3) 2.62 0.000108 0.12 2.73 271. D(H 26,C 23,C 2,H 25) -176.50 -0.000051 0.01 -176.49 272. D(H 26,C 23,C 2,H 8) 0.21 -0.000344 0.09 0.29 273. D(C 22,C 23,C 2,H 25) 8.48 -0.000587 -0.08 8.40 274. D(C 22,C 23,C 2,H 8) -174.81 -0.000880 0.00 -174.81 275. D(P 29,Au 28,C 1,C 4) 30.80 0.000009 1.58 32.39 276. D(P 29,Au 28,C 1,C 0) -147.56 -0.000562 1.54 -146.02 277. D(O 46,P 29,Au 28,C 1) -71.76 -0.000134 -1.35 -73.11 278. D(O 45,P 29,Au 28,C 1) 44.37 -0.000252 -1.34 43.03 279. D(O 44,P 29,Au 28,C 1) 163.47 -0.000099 -1.32 162.15 280. D(O 34,C 30,C 18,C 17) -70.36 -0.000113 0.05 -70.31 281. D(O 34,C 30,C 18,C 5) 172.74 0.000121 -0.01 172.74 282. D(O 32,C 30,C 18,C 31) -131.18 -0.000030 0.04 -131.14 283. D(O 32,C 30,C 18,C 17) 106.93 -0.000127 0.06 106.99 284. D(O 32,C 30,C 18,C 5) -9.97 0.000108 0.00 -9.97 285. D(O 33,C 31,C 18,C 5) 104.09 -0.000199 -0.01 104.08 286. D(O 35,C 31,C 18,C 17) 171.21 0.000150 -0.05 171.16 287. D(O 35,C 31,C 18,C 5) -72.97 -0.000158 -0.01 -72.98 288. D(O 33,C 31,C 18,C 30) -133.38 0.000110 -0.04 -133.41 289. D(O 33,C 31,C 18,C 17) -11.73 0.000109 -0.05 -11.79 290. D(C 36,O 34,C 30,C 18) 178.52 -0.000009 0.01 178.53 291. D(C 36,O 34,C 30,O 32) 1.22 0.000007 0.01 1.23 292. D(C 40,O 35,C 31,O 33) 1.29 0.000022 0.00 1.29 293. D(C 40,O 35,C 31,C 18) 178.37 -0.000018 -0.00 178.37 294. D(H 39,C 36,O 34,C 30) -60.15 0.000002 0.03 -60.12 295. D(H 38,C 36,O 34,C 30) 60.61 0.000002 0.03 60.63 296. D(H 37,C 36,O 34,C 30) -179.81 0.000001 0.03 -179.78 297. D(H 43,C 40,O 35,C 31) -179.60 0.000003 -0.00 -179.61 298. D(H 42,C 40,O 35,C 31) -59.97 0.000001 -0.00 -59.97 299. D(H 41,C 40,O 35,C 31) 60.83 -0.000001 -0.00 60.83 300. D(C 72,O 44,P 29,O 46) 31.89 0.000007 0.05 31.95 301. D(C 72,O 44,P 29,O 45) -72.91 0.000204 0.04 -72.87 302. D(C 72,O 44,P 29,Au 28) 161.13 -0.000139 0.04 161.16 303. D(C 50,O 45,P 29,O 46) 91.38 0.000065 0.32 91.70 304. D(C 50,O 45,P 29,O 44) -159.07 0.000049 0.32 -158.75 305. D(C 50,O 45,P 29,Au 28) -33.01 0.000220 0.31 -32.70 306. D(C 61,O 46,P 29,O 45) -160.29 -0.000191 0.08 -160.21 307. D(C 61,O 46,P 29,O 44) 93.37 -0.000048 0.06 93.43 308. D(C 61,O 46,P 29,Au 28) -35.92 -0.000022 0.08 -35.84 309. D(H 54,C 48,C 47,H 53) -0.00 -0.000014 0.00 0.00 310. D(H 54,C 48,C 47,C 52) 179.01 -0.000021 -0.01 179.00 311. D(C 49,C 48,C 47,H 53) -179.34 -0.000018 -0.00 -179.35 312. D(C 49,C 48,C 47,C 52) -0.34 -0.000024 -0.02 -0.35 313. D(H 55,C 49,C 48,H 54) -0.30 -0.000036 -0.04 -0.34 314. D(H 55,C 49,C 48,C 47) 179.05 -0.000033 -0.04 179.02 315. D(C 50,C 49,C 48,H 54) -179.33 0.000016 -0.03 -179.37 316. D(C 50,C 49,C 48,C 47) 0.01 0.000019 -0.02 -0.01 317. D(C 51,C 50,C 49,H 55) -178.72 0.000067 0.06 -178.66 318. D(C 51,C 50,C 49,C 48) 0.34 0.000017 0.05 0.39 319. D(O 45,C 50,C 49,H 55) -0.40 0.000046 0.09 -0.31 320. D(O 45,C 50,C 49,C 48) 178.66 -0.000003 0.08 178.74 321. D(C 51,C 50,O 45,P 29) -78.76 0.000353 0.11 -78.65 322. D(C 49,C 50,O 45,P 29) 102.89 0.000373 0.08 102.97 323. D(H 56,C 51,C 50,C 49) 178.39 -0.000008 -0.03 178.36 324. D(H 56,C 51,C 50,O 45) 0.10 0.000014 -0.07 0.04 325. D(C 52,C 51,C 50,C 49) -0.37 -0.000047 -0.03 -0.40 326. D(C 52,C 51,C 50,O 45) -178.65 -0.000025 -0.07 -178.72 327. D(H 57,C 52,C 51,H 56) 0.34 0.000007 -0.02 0.32 328. D(H 57,C 52,C 51,C 50) 179.07 0.000047 -0.02 179.05 329. D(C 47,C 52,C 51,H 56) -178.70 0.000002 -0.01 -178.71 330. D(C 47,C 52,C 51,C 50) 0.03 0.000041 -0.01 0.02 331. D(H 57,C 52,C 47,H 53) 0.29 -0.000019 0.03 0.32 332. D(H 57,C 52,C 47,C 48) -178.72 -0.000013 0.04 -178.67 333. D(C 51,C 52,C 47,H 53) 179.32 -0.000013 0.02 179.34 334. D(C 51,C 52,C 47,C 48) 0.32 -0.000007 0.03 0.35 335. D(H 65,C 59,C 58,H 64) -0.00 0.000002 0.02 0.02 336. D(H 65,C 59,C 58,C 63) 179.53 0.000002 0.03 179.56 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000000 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.31 0.000000 0.01 -0.30 339. D(H 66,C 60,C 59,H 65) -0.42 0.000003 -0.01 -0.42 340. D(H 66,C 60,C 59,C 58) 179.42 0.000005 0.02 179.44 341. D(C 61,C 60,C 59,H 65) -179.97 -0.000001 -0.03 -179.99 342. D(C 61,C 60,C 59,C 58) -0.13 0.000001 -0.00 -0.14 343. D(C 62,C 61,C 60,H 66) -178.98 -0.000005 -0.03 -179.01 344. D(C 62,C 61,C 60,C 59) 0.58 -0.000001 -0.01 0.57 345. D(O 46,C 61,C 60,H 66) -0.01 -0.000013 0.02 0.01 346. D(O 46,C 61,C 60,C 59) 179.54 -0.000009 0.04 179.58 347. D(C 62,C 61,O 46,P 29) -82.74 -0.000042 0.11 -82.63 348. D(C 60,C 61,O 46,P 29) 98.27 -0.000035 0.06 98.33 349. D(C 63,C 62,C 61,O 46) -179.51 0.000005 -0.03 -179.55 350. D(H 67,C 62,C 61,C 60) 178.61 -0.000003 0.03 178.64 351. D(H 67,C 62,C 61,O 46) -0.34 0.000002 -0.02 -0.36 352. D(C 63,C 62,C 61,C 60) -0.56 0.000000 0.02 -0.55 353. D(H 68,C 63,C 62,H 67) 0.67 0.000002 -0.01 0.66 354. D(H 68,C 63,C 62,C 61) 179.84 -0.000001 -0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.05 0.000004 -0.02 -179.08 356. D(C 58,C 63,C 62,C 61) 0.11 0.000001 -0.01 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000001 -0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 0.000000 -0.01 -179.42 359. D(C 62,C 63,C 58,H 64) 179.85 -0.000001 0.01 179.86 360. D(C 62,C 63,C 58,C 59) 0.32 -0.000001 -0.00 0.32 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000003 -0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.65 0.000001 -0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.95 -0.000009 -0.00 -179.95 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000005 -0.01 0.33 365. D(H 77,C 71,C 70,H 76) 0.13 0.000002 0.00 0.14 366. D(H 77,C 71,C 70,C 69) -179.85 0.000008 0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000005 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 0.000001 -0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.34 -0.000003 0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.50 0.000003 0.01 -0.49 371. D(O 44,C 72,C 71,H 77) 0.48 0.000017 0.00 0.49 372. D(O 44,C 72,C 71,C 70) -179.35 0.000023 0.01 -179.34 373. D(C 73,C 72,O 44,P 29) 39.24 0.000013 -0.16 39.08 374. D(C 71,C 72,O 44,P 29) -141.91 -0.000008 -0.16 -142.07 375. D(H 78,C 73,C 72,C 71) -179.00 0.000004 -0.01 -179.01 376. D(H 78,C 73,C 72,O 44) -0.23 -0.000018 -0.01 -0.23 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000003 -0.01 0.68 378. D(C 74,C 73,C 72,O 44) 179.46 -0.000025 -0.01 179.46 379. D(H 79,C 74,C 73,H 78) -0.40 -0.000003 0.00 -0.40 380. D(H 79,C 74,C 73,C 72) 179.91 0.000004 0.00 179.91 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000008 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000001 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 0.000004 0.00 -0.13 384. D(H 79,C 74,C 69,C 70) 179.59 -0.000000 0.00 179.60 385. D(C 73,C 74,C 69,H 75) -179.86 0.000009 0.00 -179.85 386. D(C 73,C 74,C 69,C 70) -0.14 0.000004 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.049 %) Internal coordinates : 0.000 s ( 0.094 %) B/P matrices and projection : 0.040 s (39.988 %) Hessian update/contruction : 0.016 s (15.869 %) Making the step : 0.036 s (36.344 %) Converting the step to Cartesian: 0.003 s ( 3.314 %) Storing new data : 0.000 s ( 0.085 %) Checking convergence : 0.000 s ( 0.196 %) Final printing : 0.004 s ( 4.058 %) Total time : 0.099 s Time for energy+gradient : 1.836 s Time for complete geometry iter : 2.222 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.560948 -0.634972 -3.591633 C -0.359371 -0.642988 -2.237013 C 2.421739 -0.324623 -3.372265 C 1.793822 -1.990832 -0.992518 C -0.194338 -1.906751 -1.586402 C -0.613331 -2.119650 -0.155193 H -1.684990 -2.337788 -0.142757 H -0.461819 -1.213876 0.433490 H 2.559522 0.230015 -4.291282 C -0.846862 0.635524 -4.327677 H -1.851929 0.585551 -4.757720 H -0.162343 0.749414 -5.172056 H -0.784006 1.512933 -3.687318 C -0.657096 -1.855593 -4.467056 H -0.087043 -2.711626 -4.114775 H -0.329164 -1.619991 -5.479276 H -1.706154 -2.159880 -4.539478 C 1.682295 -2.893549 0.217303 C 0.199681 -3.261972 0.455838 H 2.279874 -3.794453 0.095429 H 2.059316 -2.349111 1.084082 H -0.295965 -2.806008 -2.188578 C 2.203918 -2.464444 -2.214950 C 2.482233 -1.667817 -3.369143 H 1.862490 -0.927532 -0.788690 H 2.287088 0.251950 -2.467392 H 2.675314 -2.196588 -4.294798 H 2.242083 -3.544519 -2.331878 Au -0.228149 1.063856 -1.059735 P 0.059021 2.840577 0.360623 C -0.070859 -3.403480 1.944869 C -0.149275 -4.565918 -0.257390 O -0.689976 -2.613610 2.611765 O 0.550220 -5.113916 -1.074005 O 0.522565 -4.495406 2.423275 O -1.359968 -4.986193 0.096054 C 0.369989 -4.728502 3.838398 H 0.914565 -5.644129 4.041280 H -0.683636 -4.841741 4.084689 H 0.787629 -3.896223 4.401040 C -1.823025 -6.195695 -0.540497 H -1.154806 -7.020186 -0.301453 H -1.861465 -6.058818 -1.619133 H -2.814195 -6.372183 -0.137491 O -0.423200 4.241873 -0.199572 O 1.580622 3.141393 0.782018 O -0.612275 2.675067 1.809076 C 4.258365 -0.024042 1.108783 C 4.274217 0.795236 -0.014482 C 3.374195 1.845956 -0.126531 C 2.465868 2.059716 0.896985 C 2.436984 1.262003 2.027328 C 3.344181 0.213029 2.126385 H 4.968868 -0.835846 1.197089 H 4.996405 0.623219 -0.802462 H 3.375791 2.508053 -0.983146 H 1.730333 1.475557 2.819000 H 3.341779 -0.408801 3.012997 C -4.231438 0.647881 2.102168 C -3.038970 -0.012907 2.368314 C -1.830495 0.661482 2.268967 C -1.842079 1.994328 1.899179 C -3.015959 2.675610 1.637786 C -4.218551 1.988185 1.741517 H -5.172538 0.119867 2.183124 H -3.037567 -1.055869 2.657228 H -0.895596 0.159255 2.482781 H -2.986385 3.725004 1.372174 H -5.147229 2.507230 1.542914 C -1.404923 7.764617 1.771372 C -2.132953 7.331192 0.671543 C -1.792554 6.149777 0.030201 C -0.719439 5.416782 0.505101 C 0.027976 5.832353 1.592334 C -0.329104 7.015866 2.225392 H -1.672733 8.686310 2.270779 H -2.969965 7.913486 0.308855 H -2.342480 5.791801 -0.830202 H 0.872634 5.253124 1.938049 H 0.245563 7.352958 3.078371 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.060039 -1.199922 -6.787202 1 C 6.0000 0 12.011 -0.679112 -1.215072 -4.227342 2 C 6.0000 0 12.011 4.576423 -0.613448 -6.372657 3 C 6.0000 0 12.011 3.389832 -3.762127 -1.875587 4 C 6.0000 0 12.011 -0.367246 -3.603237 -2.997864 5 C 6.0000 0 12.011 -1.159027 -4.005558 -0.293273 6 H 1.0000 0 1.008 -3.184170 -4.417780 -0.269772 7 H 1.0000 0 1.008 -0.872712 -2.293893 0.819178 8 H 1.0000 0 1.008 4.836796 0.434665 -8.109348 9 C 6.0000 0 12.011 -1.600338 1.200966 -8.178125 10 H 1.0000 0 1.008 -3.499640 1.106530 -8.990788 11 H 1.0000 0 1.008 -0.306783 1.416188 -9.773770 12 H 1.0000 0 1.008 -1.481556 2.859029 -6.968021 13 C 6.0000 0 12.011 -1.241731 -3.506562 -8.441513 14 H 1.0000 0 1.008 -0.164488 -5.124230 -7.775798 15 H 1.0000 0 1.008 -0.622030 -3.061340 -10.354330 16 H 1.0000 0 1.008 -3.224163 -4.081582 -8.578371 17 C 6.0000 0 12.011 3.179077 -5.468016 0.410644 18 C 6.0000 0 12.011 0.377342 -6.164233 0.861409 19 H 1.0000 0 1.008 4.308338 -7.170478 0.180334 20 H 1.0000 0 1.008 3.891543 -4.439176 2.048618 21 H 1.0000 0 1.008 -0.559292 -5.302587 -4.135813 22 C 6.0000 0 12.011 4.164802 -4.657125 -4.185648 23 C 6.0000 0 12.011 4.690741 -3.151717 -6.366758 24 H 1.0000 0 1.008 3.519596 -1.752781 -1.490408 25 H 1.0000 0 1.008 4.321969 0.476116 -4.662695 26 H 1.0000 0 1.008 5.055610 -4.150949 -8.115992 27 H 1.0000 0 1.008 4.236923 -6.698171 -4.406610 28 Au 79.0000 0 196.966 -0.431139 2.010396 -2.002609 29 P 15.0000 0 30.974 0.111534 5.367912 0.681478 30 C 6.0000 0 12.011 -0.133903 -6.431645 3.675269 31 C 6.0000 0 12.011 -0.282088 -8.628334 -0.486397 32 O 8.0000 0 15.999 -1.303865 -4.939007 4.935520 33 O 8.0000 0 15.999 1.039766 -9.663900 -2.029576 34 O 8.0000 0 15.999 0.987505 -8.495086 4.579326 35 O 8.0000 0 15.999 -2.569966 -9.422539 0.181516 36 C 6.0000 0 12.011 0.699178 -8.935574 7.253520 37 H 1.0000 0 1.008 1.728277 -10.665858 7.636913 38 H 1.0000 0 1.008 -1.291885 -9.149565 7.718943 39 H 1.0000 0 1.008 1.488403 -7.362795 8.316761 40 C 6.0000 0 12.011 -3.445019 -11.708166 -1.021391 41 H 1.0000 0 1.008 -2.182266 -13.266229 -0.569664 42 H 1.0000 0 1.008 -3.517659 -11.449507 -3.059717 43 H 1.0000 0 1.008 -5.318058 -12.041680 -0.259820 44 O 8.0000 0 15.999 -0.799733 8.015978 -0.377136 45 O 8.0000 0 15.999 2.986942 5.936373 1.477800 46 O 8.0000 0 15.999 -1.157032 5.055144 3.418659 47 C 6.0000 0 12.011 8.047143 -0.045433 2.095295 48 C 6.0000 0 12.011 8.077100 1.502778 -0.027368 49 C 6.0000 0 12.011 6.376304 3.488352 -0.239109 50 C 6.0000 0 12.011 4.659815 3.892299 1.695055 51 C 6.0000 0 12.011 4.605233 2.384839 3.831095 52 C 6.0000 0 12.011 6.319586 0.402566 4.018286 53 H 1.0000 0 1.008 9.389799 -1.579521 2.262170 54 H 1.0000 0 1.008 9.441838 1.177713 -1.516434 55 H 1.0000 0 1.008 6.379321 4.739533 -1.857876 56 H 1.0000 0 1.008 3.269855 2.788399 5.327138 57 H 1.0000 0 1.008 6.315047 -0.772522 5.693739 58 C 6.0000 0 12.011 -7.996260 1.224319 3.972522 59 C 6.0000 0 12.011 -5.742822 -0.024391 4.475466 60 C 6.0000 0 12.011 -3.459135 1.250020 4.287725 61 C 6.0000 0 12.011 -3.481026 3.768733 3.588928 62 C 6.0000 0 12.011 -5.699337 5.056169 3.094967 63 C 6.0000 0 12.011 -7.971906 3.757126 3.290991 64 H 1.0000 0 1.008 -9.774680 0.226516 4.125506 65 H 1.0000 0 1.008 -5.740171 -1.995304 5.021433 66 H 1.0000 0 1.008 -1.692432 0.300948 4.691777 67 H 1.0000 0 1.008 -5.643449 7.039238 2.593032 68 H 1.0000 0 1.008 -9.726854 4.737977 2.915685 69 C 6.0000 0 12.011 -2.654920 14.672999 3.347409 70 C 6.0000 0 12.011 -4.030697 13.853946 1.269033 71 C 6.0000 0 12.011 -3.387437 11.621394 0.057071 72 C 6.0000 0 12.011 -1.359543 10.236234 0.954503 73 C 6.0000 0 12.011 0.052866 11.021550 3.009075 74 C 6.0000 0 12.011 -0.621917 13.258064 4.205381 75 H 1.0000 0 1.008 -3.161007 16.414747 4.291151 76 H 1.0000 0 1.008 -5.612421 14.954322 0.583652 77 H 1.0000 0 1.008 -4.426645 10.944918 -1.568854 78 H 1.0000 0 1.008 1.649040 9.926965 3.662382 79 H 1.0000 0 1.008 0.464047 13.895077 5.817278 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369559133107 0.00000000 0.00000000 C 1 2 0 3.006802712158 77.43416781 0.00000000 C 2 1 3 2.828725185001 123.36523848 319.33600227 C 2 1 3 1.430952990398 118.15476424 266.92010064 C 5 2 1 1.506398991098 121.64903699 209.68935193 H 6 5 2 1.093706118955 108.15121225 83.24466170 H 6 5 2 1.090839330886 110.90007086 325.97716192 H 3 1 2 1.082219897917 96.73268981 208.76531859 C 1 2 3 1.495883518894 121.31769294 268.29904455 H 10 1 2 1.094346533454 109.27572170 244.11875948 H 10 1 2 1.092938026043 110.42247480 127.84610764 H 10 1 2 1.088052523438 112.59849671 5.05531810 C 1 2 3 1.505166676489 125.44512606 94.56835174 H 14 1 2 1.087131410672 114.62010911 330.39038947 H 14 1 2 1.089786626571 110.22288465 207.96271375 H 14 1 2 1.094695541953 108.97224286 91.21366329 C 4 2 1 1.513606770892 125.43224030 226.96805118 C 6 5 2 1.529459068990 109.71076727 205.12166492 H 18 4 2 1.087925780509 111.33758936 136.71189805 H 18 4 2 1.090808631811 108.17965806 255.48770272 H 5 2 1 1.087017999289 117.90172768 356.40996343 C 4 2 1 1.373618228999 90.00091325 357.33173427 C 3 1 2 1.344559264672 86.65717810 88.38555785 H 4 2 1 1.084835315320 70.35557453 118.41633147 H 3 1 2 1.081370434365 89.57383468 325.86049494 H 24 3 1 1.083381565404 119.57836965 96.13997504 H 23 4 2 1.087056063777 116.66571671 239.55485854 Au 2 1 3 2.077623578269 124.39899516 85.30802307 P 29 2 1 2.292732016960 174.61675176 213.98844881 C 19 6 5 1.520009573575 111.48678789 173.21520529 C 19 6 5 1.526675948554 109.25500501 294.65869382 O 31 19 6 1.204969326946 124.93161892 350.02802525 O 32 19 6 1.206836650952 124.85262918 104.07909420 O 31 19 6 1.331662777680 110.42340019 172.73417624 O 32 19 6 1.329410408550 110.73027169 287.02377477 C 35 31 19 1.442285076554 115.96792079 178.53254437 H 37 35 31 1.084479767027 105.47904943 180.21815276 H 37 35 31 1.087937670990 109.96177123 60.63474947 H 37 35 31 1.087969743254 110.06997539 299.87892306 C 36 32 19 1.443091391617 116.09844704 178.36503089 H 41 36 32 1.087862936332 109.94964265 60.82752935 H 41 36 32 1.087965040327 110.07267932 300.03300200 H 41 36 32 1.084425656381 105.41224620 180.39051517 O 30 29 2 1.584293563203 115.35650826 162.14726143 O 30 29 2 1.607274740462 115.21613050 43.03428037 O 30 29 2 1.605007638286 115.26327952 286.89343523 C 25 4 2 3.186990960802 115.93278371 177.42640117 C 48 25 4 1.390392799974 72.21918499 130.84116598 C 49 48 25 1.388023299531 120.25662060 78.28187301 C 50 49 48 1.385039917173 118.84342948 0.00000000 C 51 50 49 1.383783830330 121.89432928 0.39229564 C 48 25 4 1.388326394326 89.41460879 252.66951777 H 48 25 4 1.082422421760 109.23333740 14.44193006 H 49 48 25 1.082616212669 120.13186263 257.63242104 H 50 49 48 1.082664750578 121.72528768 179.01610011 H 52 51 50 1.082453699420 119.82239768 178.35886101 H 53 48 25 1.082939294777 120.23173137 112.32183175 C 47 30 29 4.158572867868 118.54653765 324.53786184 C 59 47 30 1.389048428435 59.88585054 97.76540805 C 60 59 47 1.387473480141 120.18429642 359.90040636 C 61 60 59 1.383240373680 118.69817151 359.86487683 C 62 61 60 1.382195679702 122.18195317 0.56641597 C 59 47 30 1.388038113477 60.19166746 277.56849720 H 59 47 30 1.082137243552 179.74781785 163.23268004 H 60 59 47 1.082239866009 120.71121373 179.75684235 H 61 60 59 1.082582782136 120.83316779 179.43649494 H 63 62 61 1.082891723384 120.05579858 178.63927916 H 64 59 47 1.082263171807 120.18619266 180.38494283 C 45 30 29 4.154289899380 130.85914508 159.76691465 C 70 45 30 1.388347362858 58.89228639 219.23300852 C 71 70 45 1.386699234160 120.24053436 0.24259593 C 72 71 70 1.383614048153 118.88062938 359.97544416 C 73 72 71 1.383258337963 121.98472868 359.51225534 C 70 45 30 1.387136568313 60.94063950 39.31643296 H 70 45 30 1.081964413473 178.99746277 209.63804861 H 71 70 45 1.082219045802 120.20437640 180.25853043 H 72 71 70 1.082061867653 121.65826700 180.15451067 H 74 73 72 1.080959760946 120.83754980 180.99092747 H 75 70 45 1.082334525121 120.10738420 179.67754745 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588091685783 0.00000000 0.00000000 C 1 2 0 5.682033664710 77.43416781 0.00000000 C 2 1 3 5.345515907778 123.36523848 319.33600227 C 2 1 3 2.704109262369 118.15476424 266.92010064 C 5 2 1 2.846681541590 121.64903699 209.68935193 H 6 5 2 2.066805035818 108.15121225 83.24466170 H 6 5 2 2.061387591484 110.90007086 325.97716192 H 3 1 2 2.045099223743 96.73268981 208.76531859 C 1 2 3 2.826810178957 121.31769294 268.29904455 H 10 1 2 2.068015243835 109.27572170 244.11875948 H 10 1 2 2.065353550570 110.42247480 127.84610764 H 10 1 2 2.056121288620 112.59849671 5.05531810 C 1 2 3 2.844352804468 125.44512606 94.56835174 H 14 1 2 2.054380637753 114.62010911 330.39038947 H 14 1 2 2.059398268629 110.22288465 207.96271375 H 14 1 2 2.068674774315 108.97224286 91.21366329 C 4 2 1 2.860302271436 125.43224030 226.96805118 C 6 5 2 2.890258773433 109.71076727 205.12166492 H 18 4 2 2.055881779194 111.33758936 136.71189805 H 18 4 2 2.061329578639 108.17965806 255.48770272 H 5 2 1 2.054166321300 117.90172768 356.40996343 C 4 2 1 2.595762265370 90.00091325 357.33173427 C 3 1 2 2.540848781057 86.65717810 88.38555785 H 4 2 1 2.050041646362 70.35557453 118.41633147 H 3 1 2 2.043493970269 89.57383468 325.86049494 H 24 3 1 2.047294457153 119.57836965 96.13997504 H 23 4 2 2.054238252757 116.66571671 239.55485854 Au 2 1 3 3.926139572306 124.39899516 85.30802307 P 29 2 1 4.332635610528 174.61675176 213.98844881 C 19 6 5 2.872401814996 111.48678789 173.21520529 C 19 6 5 2.884999438011 109.25500501 294.65869382 O 31 19 6 2.277062027704 124.93161892 350.02802525 O 32 19 6 2.280590758679 124.85262918 104.07909420 O 31 19 6 2.516477952551 110.42340019 172.73417624 O 32 19 6 2.512221591744 110.73027169 287.02377477 C 35 31 19 2.725523801729 115.96792079 178.53254437 H 37 35 31 2.049369757460 105.47904943 180.21815276 H 37 35 31 2.055904248947 109.96177123 60.63474947 H 37 35 31 2.055964856743 110.06997539 299.87892306 C 36 32 19 2.727047516375 116.09844704 178.36503089 H 41 36 32 2.055763020910 109.94964265 60.82752935 H 41 36 32 2.055955969499 110.07267932 300.03300200 H 41 36 32 2.049267503157 105.41224620 180.39051517 O 30 29 2 2.993880950188 115.35650826 162.14726143 O 30 29 2 3.037309081442 115.21613050 43.03428037 O 30 29 2 3.033024879212 115.26327952 286.89343523 C 25 4 2 6.022540107198 115.93278371 177.42640117 C 48 25 4 2.627461610527 72.21918499 130.84116598 C 49 48 25 2.622983903615 120.25662060 78.28187301 C 50 49 48 2.617346128007 118.84342948 0.00000000 C 51 50 49 2.614972467872 121.89432928 0.39229564 C 48 25 4 2.623556669770 89.41460879 252.66951777 H 48 25 4 2.045481938341 109.23333740 14.44193006 H 49 48 25 2.045848150088 120.13186263 257.63242104 H 50 49 48 2.045939873442 121.72528768 179.01610011 H 52 51 50 2.045541044554 119.82239768 178.35886101 H 53 48 25 2.046458686790 120.23173137 112.32183175 C 47 30 29 7.858563828226 118.54653765 324.53786184 C 59 47 30 2.624921116496 59.88585054 97.76540805 C 60 59 47 2.621944895545 120.18429642 359.90040636 C 61 60 59 2.613945483637 118.69817151 359.86487683 C 62 61 60 2.611971298126 122.18195317 0.56641597 C 59 47 30 2.623011897917 60.19166746 277.56849720 H 59 47 30 2.044943029629 179.74781785 163.23268004 H 60 59 47 2.045136957968 120.71121373 179.75684235 H 61 60 59 2.045784975535 120.83316779 179.43649494 H 63 62 61 2.046368789885 120.05579858 178.63927916 H 64 59 47 2.045180999545 120.18619266 180.38494283 C 45 30 29 7.850470190743 130.85914508 159.76691465 C 70 45 30 2.623596294553 58.89228639 219.23300852 C 71 70 45 2.620481782680 120.24053436 0.24259593 C 72 71 70 2.614651626056 118.88062938 359.97544416 C 73 72 71 2.613979431213 121.98472868 359.51225534 C 70 45 30 2.621308224459 60.94063950 39.31643296 H 70 45 30 2.044616428113 178.99746277 209.63804861 H 71 70 45 2.045097613480 120.20437640 180.25853043 H 72 71 70 2.044800589824 121.65826700 180.15451067 H 74 73 72 2.042717909977 120.83754980 180.99092747 H 75 70 45 2.045315837766 120.10738420 179.67754745 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.954 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430574805 Eh Current gradient norm .... 0.001390941 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044765358 0.000227228 0.000681642 0.000714208 0.001225163 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04476536 and components: 1. 0.02441816 2. -0.14839473 3. -0.04741192 4. 0.00824816 5. 0.00215629 6. 0.00770450 7. -0.03714074 8. 0.00195849 9. -0.00408451 10. -0.00041933 11. -0.00327629 12. -0.02736844 13. 0.00248364 14. -0.00374958 15. 0.00216507 16. -0.04929864 17. 0.04878262 18. 0.03274496 19. 0.00109840 20. 0.00118084 21. 0.00126537 22. -0.15411543 23. 0.16035157 24. -0.09419697 25. 0.00565610 26. 0.00597339 27. 0.00608523 28. 0.00146909 29. 0.00918540 30. -0.00640247 31. 0.00158751 32. 0.00069349 33. 0.00101929 34. -0.00191364 35. -0.00021065 36. 0.00380970 37. -0.00012992 38. -0.00000620 39. -0.00004004 40. -0.00000897 41. -0.00029331 42. -0.00006314 43. 0.00015153 44. 0.00017886 45. 0.00325557 46. 0.00076479 47. 0.00512092 48. 0.00039478 49. -0.00061324 50. -0.00155247 51. -0.00451116 52. 0.00037083 53. -0.00025814 54. -0.00001162 55. 0.00008135 56. 0.00006889 57. -0.00004121 58. -0.01671713 59. -0.00012289 60. 0.00023596 61. 0.03346319 62. 0.00003538 63. 0.00006869 64. 0.00204186 65. -0.00278917 66. 0.00009561 67. 0.00015267 68. -0.00037315 69. 0.00000023 70. 0.00079981 71. -0.00728490 72. 0.00117858 73. 0.00008189 74. 0.00003036 75. -0.00040813 76. -0.00053905 77. 0.00029321 78. -0.00254291 79. 0.00039902 80. -0.00081295 81. -0.00055694 82. 0.00300476 83. -0.00199336 84. 0.00001877 85. 0.00001141 86. -0.00046850 87. 0.00008025 88. 0.00468615 89. 0.00444051 90. 0.01456266 91. 0.02676963 92. 0.05222469 93. -0.08303440 94. 0.02068643 95. 0.00632793 96. 0.02405281 97. 0.08873929 98. 0.00820927 99. 0.01005110 100. 0.07800220 101. 0.03253584 102. 0.04304287 103. -0.07759456 104. -0.04262919 105. -0.00271491 106. 0.10669772 107. -0.00597318 108. 0.01907846 109. 0.02477048 110. 0.00628250 111. -0.00778008 112. 0.00062097 113. 0.00819102 114. -0.02883294 115. 0.01368525 116. 0.00418851 117. -0.00839848 118. 0.00634312 119. 0.00505359 120. -0.02182971 121. -0.01638239 122. -0.01501981 123. -0.00013675 124. -0.00458213 125. 0.06924280 126. -0.03437193 127. 0.01056450 128. -0.01617380 129. 0.11946598 130. -0.05854320 131. -0.04074586 132. -0.01271317 133. -0.03826457 134. 0.01620603 135. 0.02636514 136. -0.05007731 137. -0.02203709 138. 0.08027288 139. -0.00063052 140. -0.01233654 141. 0.00211634 142. -0.02419674 143. -0.00731168 144. 0.03527123 145. 0.00519726 146. -0.00013354 147. 0.00059973 148. -0.00064150 149. -0.00307979 150. -0.00253800 151. 0.00551828 152. -0.00062237 153. -0.00125176 154. 0.00025249 155. 0.00001003 156. -0.00002676 157. 0.00002307 158. -0.00009422 159. -0.00016897 160. 0.00012639 161. 0.00015135 162. 0.00033152 163. -0.00085904 164. 0.00025274 165. 0.00005265 166. -0.00989401 167. 0.01727665 168. 0.00686799 169. 0.00067571 170. -0.00084820 171. 0.00013744 172. 0.00030807 173. -0.00022118 174. -0.00010605 175. -0.00270212 176. 0.00255083 177. 0.00003220 178. 0.00044897 179. 0.00222462 180. -0.00284869 181. -0.00013135 182. 0.00026147 183. -0.00013931 184. -0.00045337 185. 0.00083131 186. -0.00041003 187. 0.00027529 188. 0.00046625 189. -0.00074244 190. 0.00132214 191. -0.00256223 192. 0.00123672 193. 0.00350228 194. -0.00303038 195. -0.00047206 196. -0.00123831 197. 0.00025117 198. 0.00095607 199. -0.00005848 200. -0.00105162 201. 0.00111373 202. -0.00005002 203. -0.00005920 204. 0.00010723 205. -0.00122384 206. -0.00001250 207. 0.00124108 208. -0.00087631 209. 0.00066847 210. 0.00020795 211. 0.00017360 212. -0.00063099 213. 0.00046317 214. 0.00001350 215. 0.00071472 216. -0.00064963 217. -0.00013737 218. 0.00025194 219. -0.00010257 220. -0.00043252 221. 0.00034907 222. 0.00009003 223. 0.01163732 224. -0.07559201 225. -0.01634905 226. 0.07088028 227. -0.28470491 228. 0.10197599 229. -0.33851319 230. 0.04816771 231. 0.19136463 232. -0.13916345 233. 0.23090371 234. -0.17870254 235. 0.15649216 236. 0.05599346 237. -0.02243814 238. 0.04674050 239. -0.03169111 240. -0.01751083 241. 0.02490466 242. -0.03855386 243. -0.06118817 244. 0.04260945 245. 0.01997514 246. 0.09311245 247. 0.12431802 248. -0.20235497 249. -0.20145698 250. 0.12521601 251. 0.08175884 252. 0.04934316 253. 0.13578391 254. 0.02912261 255. 0.04978230 256. 0.11556336 257. 0.02710020 258. 0.00962084 259. 0.03906764 260. -0.00109382 261. 0.01638554 262. 0.06153829 263. 0.16048760 264. -0.17770203 265. 0.19293721 266. -0.14525243 267. -0.04044373 268. -0.07743327 269. 0.01378323 270. -0.02320630 271. -0.16727220 272. 0.05264733 273. -0.21983381 274. 0.00008572 275. 0.00809905 276. 0.07121645 277. 0.03342152 278. 0.02559294 279. 0.04767051 280. 0.04055993 281. -0.04529511 282. -0.00969358 283. 0.03656794 284. -0.04928711 285. 0.06121789 286. -0.06442950 287. 0.06371346 288. 0.00720328 289. -0.06692507 290. -0.00605067 291. -0.00210219 292. 0.00237435 293. 0.00018138 294. -0.00045546 295. -0.00052854 296. -0.00023910 297. -0.00097893 298. -0.00050449 299. -0.00137632 300. -0.00384601 301. 0.01160500 302. -0.03067312 303. -0.00463312 304. -0.00812090 305. 0.01448705 306. 0.00006776 307. 0.01186246 308. 0.02181612 309. -0.00053208 310. -0.00286707 311. 0.00142181 312. -0.00091318 313. -0.00938415 314. -0.01133129 315. -0.00076451 316. -0.00271165 317. 0.01368458 318. 0.00531213 319. 0.00559314 320. -0.00277931 321. 0.03777930 322. 0.04571807 323. -0.00469417 324. 0.00359988 325. -0.00413570 326. 0.00415836 327. -0.00141601 328. -0.00197982 329. 0.00092331 330. 0.00035951 331. 0.00212904 332. 0.00447881 333. -0.00024223 334. 0.00210754 335. -0.00140044 336. -0.00153575 337. -0.00007304 338. -0.00020834 339. 0.00228381 340. 0.00096961 341. 0.00228115 342. 0.00096695 343. -0.00089264 344. -0.00092192 345. -0.00290540 346. -0.00293467 347. 0.00071719 348. 0.00268997 349. 0.00210917 350. 0.00031841 351. 0.00234182 352. 0.00008575 353. -0.00002969 354. 0.00019726 355. 0.00047629 356. 0.00070324 357. -0.00026662 358. -0.00013240 359. -0.00077623 360. -0.00064201 361. 0.00110105 362. -0.00006269 363. 0.00265913 364. 0.00149539 365. -0.00078689 366. -0.00233490 367. 0.00157562 368. 0.00002761 369. 0.00076326 370. -0.00154836 371. -0.00381640 372. -0.00612802 373. 0.00243046 374. 0.00701041 375. -0.00097125 376. 0.00388565 377. 0.00149561 378. 0.00635251 379. 0.00085808 380. -0.00160529 381. 0.00253707 382. 0.00007371 383. -0.00102100 384. 0.00014509 385. -0.00271559 386. -0.00154950 Lambda that maximizes along the TS mode: 0.00000133 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00001763 step = 0.00001763 In cycle 2: lambdaN = -0.00001764 step = 0.00000001 Lambda that minimizes along all other modes: -0.00001764 Calculated stepsize too large ( 0.1166 > 0.1000). Scaled with 0.8577. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0229098922 RMS(Int)= 0.0050988789 done Storing new coordinates .... done The predicted energy change is .... -0.000006199 Previously predicted energy change .... -0.000029612 Actually observed energy change .... -0.000026377 Ratio of predicted to observed change .... 0.890779965 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000263775 0.0000050000 NO RMS gradient 0.0000742282 0.0001000000 YES MAX gradient 0.0004742756 0.0003000000 NO RMS step 0.0050898660 0.0020000000 NO MAX step 0.0857721243 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0454 Max(Angles) 0.11 Max(Dihed) 0.69 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3696 -0.000333 0.0007 1.3703 2. B(C 4,C 1) 1.4310 0.000019 -0.0006 1.4303 3. B(C 5,C 4) 1.5064 0.000155 -0.0003 1.5061 4. B(H 6,C 5) 1.0937 0.000007 0.0001 1.0938 5. B(H 7,C 5) 1.0908 -0.000015 0.0000 1.0909 6. B(H 8,C 2) 1.0822 -0.000108 0.0001 1.0823 7. B(C 9,C 0) 1.4959 -0.000039 -0.0001 1.4958 8. B(H 10,C 9) 1.0943 -0.000007 0.0000 1.0943 9. B(H 11,H 8) 2.9076 -0.000185 0.0454 2.9530 10. B(H 11,C 9) 1.0929 0.000069 -0.0003 1.0927 11. B(H 12,C 9) 1.0881 0.000016 -0.0000 1.0880 12. B(C 13,C 0) 1.5052 -0.000043 -0.0001 1.5051 13. B(H 14,C 13) 1.0871 0.000028 -0.0001 1.0870 14. B(H 15,C 13) 1.0898 0.000000 0.0000 1.0898 15. B(H 16,C 13) 1.0947 0.000006 -0.0000 1.0947 16. B(C 17,C 3) 1.5136 -0.000157 -0.0002 1.5135 17. B(C 18,C 17) 1.5462 -0.000161 -0.0000 1.5462 18. B(C 18,C 5) 1.5295 -0.000039 -0.0001 1.5294 19. B(H 19,C 17) 1.0879 -0.000000 0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000008 0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000019 -0.0001 1.0870 22. B(C 22,C 3) 1.3736 -0.000392 -0.0006 1.3730 23. B(C 23,C 22) 1.4298 0.000406 0.0004 1.4302 24. B(C 23,C 2) 1.3446 -0.000474 0.0000 1.3446 25. B(H 24,C 3) 1.0848 0.000006 -0.0000 1.0848 26. B(H 25,C 2) 1.0814 -0.000034 0.0001 1.0814 27. B(H 26,C 23) 1.0834 0.000008 -0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000004 -0.0000 1.0870 29. B(Au 28,C 1) 2.0776 0.000019 -0.0001 2.0775 30. B(P 29,Au 28) 2.2927 0.000048 -0.0002 2.2926 31. B(C 30,C 18) 1.5200 -0.000011 0.0001 1.5201 32. B(C 31,C 18) 1.5267 0.000002 -0.0000 1.5266 33. B(O 32,C 30) 1.2050 0.000045 -0.0000 1.2050 34. B(O 33,C 31) 1.2068 0.000001 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000007 0.0000 1.3317 36. B(O 35,C 31) 1.3294 0.000002 0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000003 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000001 0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000001 0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000000 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000001 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000001 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 -0.000001 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000045 -0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000042 -0.0001 1.6072 47. B(O 46,P 29) 1.6050 0.000004 0.0001 1.6051 48. B(C 48,C 47) 1.3904 0.000013 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000008 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000006 -0.0001 1.3850 51. B(C 50,O 45) 1.4025 -0.000006 -0.0001 1.4024 52. B(C 51,C 50) 1.3838 -0.000006 0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000009 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000005 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000001 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000002 -0.0000 1.0827 58. B(H 55,H 25) 2.9117 -0.000125 0.0153 2.9271 59. B(H 56,C 51) 1.0825 -0.000002 -0.0000 1.0824 60. B(H 57,C 52) 1.0829 0.000001 0.0000 1.0829 61. B(H 57,H 20) 3.0216 0.000016 -0.0086 3.0130 62. B(C 59,C 58) 1.3890 0.000002 -0.0000 1.3890 63. B(C 60,C 59) 1.3875 -0.000016 0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000024 0.0000 1.3833 65. B(C 61,O 46) 1.4085 -0.000003 -0.0000 1.4085 66. B(C 62,C 61) 1.3822 -0.000001 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000006 -0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000012 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000001 -0.0000 1.0821 70. B(H 65,C 59) 1.0822 0.000011 0.0000 1.0823 71. B(H 66,O 32) 2.7835 -0.000004 0.0007 2.7841 72. B(H 66,C 60) 1.0826 0.000003 0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000001 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000000 -0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000002 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000013 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000010 -0.0000 1.3836 78. B(C 72,O 44) 1.4017 0.000026 -0.0000 1.4017 79. B(C 73,C 72) 1.3833 0.000012 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000018 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000009 -0.0000 1.3871 82. B(H 75,H 7) 10.1418 0.000005 -0.0002 10.1416 83. B(H 75,C 69) 1.0820 0.000019 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000001 0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000003 0.0000 1.0810 87. B(H 79,C 74) 1.0823 -0.000001 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.32 -0.000102 0.01 121.32 89. A(C 9,C 0,C 13) 112.98 0.000083 -0.06 112.92 90. A(C 1,C 0,C 13) 125.45 0.000016 0.01 125.46 91. A(C 4,C 1,Au 28) 117.43 -0.000025 -0.02 117.41 92. A(C 0,C 1,Au 28) 124.40 0.000061 0.08 124.48 93. A(C 0,C 1,C 4) 118.15 -0.000031 -0.05 118.11 94. A(H 8,C 2,H 25) 116.95 0.000075 -0.02 116.92 95. A(C 23,C 2,H 25) 122.43 0.000033 -0.03 122.40 96. A(H 8,C 2,C 23) 120.55 -0.000107 0.05 120.59 97. A(C 17,C 3,C 22) 121.85 0.000211 0.05 121.89 98. A(C 22,C 3,H 24) 119.09 -0.000070 0.01 119.10 99. A(C 17,C 3,H 24) 116.04 -0.000116 0.01 116.05 100. A(C 1,C 4,C 5) 121.65 0.000023 -0.04 121.61 101. A(C 5,C 4,H 21) 112.54 -0.000041 0.04 112.58 102. A(C 1,C 4,H 21) 117.90 -0.000014 0.07 117.98 103. A(C 4,C 5,H 6) 108.15 -0.000138 -0.07 108.08 104. A(H 6,C 5,C 18) 111.55 -0.000033 -0.03 111.53 105. A(H 6,C 5,H 7) 107.19 0.000009 -0.01 107.18 106. A(C 4,C 5,C 18) 109.71 0.000081 0.09 109.80 107. A(H 7,C 5,C 18) 109.31 -0.000001 -0.01 109.31 108. A(C 4,C 5,H 7) 110.90 0.000080 0.01 110.91 109. A(H 10,C 9,H 11) 106.04 -0.000093 -0.02 106.02 110. A(H 11,C 9,H 12) 109.54 0.000019 -0.00 109.54 111. A(C 0,C 9,H 10) 109.28 -0.000112 -0.03 109.25 112. A(C 0,C 9,H 12) 112.60 0.000006 -0.00 112.59 113. A(H 10,C 9,H 12) 108.73 0.000013 0.01 108.74 114. A(C 0,C 9,H 11) 110.42 0.000158 0.05 110.47 115. A(C 0,C 13,H 14) 114.62 -0.000013 0.04 114.66 116. A(H 15,C 13,H 16) 106.68 -0.000006 -0.02 106.66 117. A(H 14,C 13,H 16) 107.76 0.000005 0.03 107.80 118. A(H 14,C 13,H 15) 108.27 0.000000 -0.00 108.27 119. A(C 0,C 13,H 15) 110.22 0.000018 -0.05 110.18 120. A(C 0,C 13,H 16) 108.97 -0.000004 -0.01 108.96 121. A(H 19,C 17,H 20) 108.21 -0.000029 -0.00 108.21 122. A(C 3,C 17,H 20) 108.18 -0.000042 -0.03 108.15 123. A(C 18,C 17,H 20) 109.13 0.000107 -0.03 109.10 124. A(C 3,C 17,H 19) 111.34 0.000236 -0.02 111.32 125. A(C 3,C 17,C 18) 109.64 -0.000315 0.08 109.72 126. A(C 18,C 17,H 19) 110.28 0.000045 -0.00 110.28 127. A(C 30,C 18,C 31) 109.72 -0.000028 0.01 109.73 128. A(C 5,C 18,C 31) 109.26 -0.000009 0.01 109.27 129. A(C 5,C 18,C 17) 105.67 -0.000063 0.03 105.70 130. A(C 17,C 18,C 30) 110.12 -0.000048 -0.02 110.09 131. A(C 5,C 18,C 30) 111.49 0.000107 -0.04 111.45 132. A(C 17,C 18,C 31) 110.52 0.000042 0.02 110.54 133. A(C 23,C 22,H 27) 117.38 0.000047 -0.01 117.38 134. A(C 3,C 22,H 27) 116.67 -0.000013 0.03 116.70 135. A(C 3,C 22,C 23) 125.76 -0.000027 -0.00 125.76 136. A(C 22,C 23,H 26) 116.90 -0.000008 -0.01 116.90 137. A(C 2,C 23,H 26) 119.58 -0.000066 0.01 119.59 138. A(C 2,C 23,C 22) 123.35 0.000084 0.01 123.36 139. A(C 1,Au 28,P 29) 174.62 0.000032 0.00 174.62 140. A(O 45,P 29,O 46) 100.29 -0.000052 0.00 100.29 141. A(O 44,P 29,O 46) 106.44 0.000053 -0.00 106.44 142. A(Au 28,P 29,O 46) 115.26 -0.000129 -0.07 115.19 143. A(O 44,P 29,O 45) 102.43 -0.000049 -0.02 102.41 144. A(Au 28,P 29,O 45) 115.22 0.000162 0.11 115.32 145. A(Au 28,P 29,O 44) 115.36 0.000014 -0.01 115.35 146. A(O 32,C 30,O 34) 124.59 0.000015 -0.00 124.59 147. A(C 18,C 30,O 32) 124.93 -0.000019 0.00 124.93 148. A(C 18,C 30,O 34) 110.42 0.000004 -0.00 110.42 149. A(O 33,C 31,O 35) 124.35 -0.000013 0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000009 -0.00 110.73 151. A(C 18,C 31,O 33) 124.85 0.000002 0.00 124.86 152. A(C 30,O 34,C 36) 115.97 -0.000005 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000007 0.00 116.10 154. A(H 37,C 36,H 38) 110.86 -0.000001 0.00 110.86 155. A(O 34,C 36,H 38) 109.96 -0.000000 0.00 109.96 156. A(O 34,C 36,H 37) 105.48 0.000002 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000000 -0.00 109.53 158. A(H 37,C 36,H 39) 110.88 0.000002 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 -0.000002 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000001 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000001 -0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000001 0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000001 0.00 109.57 164. A(O 35,C 40,H 42) 110.07 -0.000001 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000001 0.00 109.95 166. A(P 29,O 44,C 72) 128.90 0.000039 -0.01 128.89 167. A(P 29,O 45,C 50) 118.34 0.000080 0.05 118.39 168. A(P 29,O 46,C 61) 118.21 -0.000028 0.01 118.22 169. A(C 52,C 47,H 53) 120.03 -0.000001 0.00 120.03 170. A(C 48,C 47,H 53) 120.02 0.000001 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 0.000000 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000000 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000012 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000012 0.00 120.26 175. A(C 50,C 49,H 55) 119.42 -0.000029 -0.00 119.42 176. A(C 48,C 49,H 55) 121.73 0.000016 0.01 121.73 177. A(C 48,C 49,C 50) 118.84 0.000013 -0.00 118.84 178. A(C 49,C 50,C 51) 121.89 0.000004 0.00 121.90 179. A(O 45,C 50,C 51) 119.89 0.000088 0.01 119.90 180. A(O 45,C 50,C 49) 118.19 -0.000092 -0.01 118.18 181. A(C 52,C 51,H 56) 121.51 0.000002 -0.00 121.51 182. A(C 50,C 51,H 56) 119.82 0.000007 0.01 119.83 183. A(C 50,C 51,C 52) 118.65 -0.000008 -0.00 118.65 184. A(C 51,C 52,H 57) 119.35 -0.000002 0.00 119.35 185. A(C 47,C 52,H 57) 120.23 -0.000001 -0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000004 0.00 120.42 187. A(C 63,C 58,H 64) 119.91 -0.000002 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000001 0.00 120.01 189. A(C 59,C 58,C 63) 120.08 0.000003 -0.00 120.07 190. A(C 60,C 59,H 65) 119.10 -0.000003 0.02 119.12 191. A(C 58,C 59,H 65) 120.71 0.000010 -0.03 120.69 192. A(C 58,C 59,C 60) 120.18 -0.000007 0.01 120.19 193. A(C 61,C 60,H 66) 120.47 -0.000002 0.00 120.47 194. A(C 59,C 60,H 66) 120.83 -0.000006 0.00 120.84 195. A(C 59,C 60,C 61) 118.70 0.000009 -0.01 118.69 196. A(C 60,C 61,C 62) 122.18 0.000000 0.00 122.18 197. A(O 46,C 61,C 62) 119.42 0.000046 -0.01 119.41 198. A(O 46,C 61,C 60) 118.39 -0.000046 0.01 118.40 199. A(C 63,C 62,H 67) 121.43 0.000005 0.00 121.44 200. A(C 61,C 62,H 67) 120.06 0.000006 -0.01 120.05 201. A(C 61,C 62,C 63) 118.50 -0.000011 0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000003 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000004 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000007 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000004 -0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000001 0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000005 0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000002 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000000 -0.00 119.55 210. A(C 69,C 70,H 76) 120.20 -0.000002 0.00 120.21 211. A(C 70,C 71,C 72) 118.88 0.000008 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000005 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000002 -0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000011 0.00 121.99 215. A(O 44,C 72,C 73) 122.19 0.000021 -0.00 122.19 216. A(O 44,C 72,C 71) 115.81 -0.000010 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000003 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000002 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000001 -0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000004 -0.00 120.68 221. A(C 73,C 74,H 79) 119.22 0.000000 0.00 119.22 222. A(C 69,C 74,H 79) 120.11 -0.000004 -0.00 120.11 223. D(Au 28,C 1,C 0,C 9) -6.39 0.000019 -0.39 -6.78 224. D(Au 28,C 1,C 0,C 13) 179.88 0.000051 -0.26 179.62 225. D(C 4,C 1,C 0,C 13) 1.49 -0.000137 -0.48 1.00 226. D(C 4,C 1,C 0,C 9) 175.22 -0.000170 -0.61 174.61 227. D(C 5,C 4,C 1,Au 28) 31.19 0.000087 -0.18 31.01 0.28 228. D(H 21,C 4,C 1,Au 28) 177.91 0.000011 0.00 177.91 229. D(C 5,C 4,C 1,C 0) -150.31 0.000264 0.04 -150.27 0.34 230. D(H 21,C 4,C 1,C 0) -3.59 0.000188 0.22 -3.37 231. D(H 6,C 5,C 4,C 1) 83.24 -0.000032 0.08 83.32 232. D(H 7,C 5,C 4,H 21) 177.65 0.000060 -0.06 177.58 233. D(H 7,C 5,C 4,C 1) -34.02 -0.000005 0.12 -33.90 234. D(H 6,C 5,C 4,H 21) -65.08 0.000034 -0.11 -65.19 235. D(C 18,C 5,C 4,C 1) -154.88 -0.000109 0.06 -154.82 236. D(H 10,C 9,C 0,C 13) 58.57 0.000032 -0.33 58.25 237. D(H 10,C 9,C 0,C 1) -115.88 0.000063 -0.22 -116.10 238. D(H 11,C 9,C 0,C 13) -57.70 0.000120 -0.31 -58.01 239. D(H 11,C 9,C 0,C 1) 127.85 0.000150 -0.20 127.64 240. D(H 12,C 9,C 0,C 1) 5.06 0.000006 -0.23 4.82 241. D(H 16,C 13,C 0,C 1) 91.21 -0.000040 0.63 91.85 242. D(H 14,C 13,C 0,C 9) 156.21 0.000004 0.68 156.88 243. D(H 15,C 13,C 0,C 9) 33.78 -0.000001 0.69 34.46 244. D(H 14,C 13,C 0,C 1) -29.61 -0.000035 0.57 -29.04 245. D(H 15,C 13,C 0,C 1) -152.04 -0.000040 0.58 -151.46 246. D(H 20,C 17,C 3,C 22) 139.25 0.000124 0.17 139.42 247. D(C 18,C 17,C 3,C 22) -101.83 0.000048 0.16 -101.67 248. D(C 18,C 17,C 3,H 24) 98.00 -0.000014 -0.02 97.98 249. D(H 19,C 17,C 3,H 24) -139.69 -0.000016 0.02 -139.67 250. D(H 19,C 17,C 3,C 22) 20.48 0.000046 0.20 20.68 251. D(C 17,C 18,C 5,H 6) 173.41 0.000077 0.08 173.48 252. D(C 17,C 18,C 5,H 7) -68.22 0.000068 0.05 -68.18 253. D(C 17,C 18,C 5,C 4) 53.59 0.000218 0.12 53.70 254. D(C 30,C 18,C 5,H 7) 51.41 0.000030 0.01 51.42 255. D(C 30,C 18,C 17,H 20) -28.01 0.000011 -0.05 -28.06 256. D(C 30,C 18,C 5,C 4) 173.22 0.000180 0.08 173.30 257. D(C 30,C 18,C 17,C 3) -146.33 0.000183 -0.04 -146.37 258. D(C 30,C 18,C 17,H 19) 90.73 0.000068 -0.07 90.66 259. D(C 5,C 18,C 17,H 20) 92.51 0.000076 -0.09 92.42 260. D(C 5,C 18,C 17,H 19) -148.75 0.000132 -0.11 -148.86 261. D(C 5,C 18,C 17,C 3) -25.81 0.000248 -0.08 -25.89 262. D(C 30,C 18,C 5,H 6) -66.96 0.000039 0.04 -66.92 263. D(H 27,C 22,C 3,H 24) 172.18 0.000063 0.16 172.34 264. D(H 27,C 22,C 3,C 17) 12.59 0.000006 -0.03 12.56 265. D(C 23,C 22,C 3,H 24) -12.98 0.000156 0.34 -12.64 266. D(C 23,C 22,C 3,C 17) -172.57 0.000099 0.15 -172.42 267. D(H 26,C 23,C 22,H 27) 2.31 -0.000037 0.08 2.40 268. D(H 26,C 23,C 22,C 3) -172.49 -0.000128 -0.10 -172.59 269. D(C 2,C 23,C 22,H 27) 177.54 0.000097 0.27 177.81 270. D(C 2,C 23,C 22,C 3) 2.73 0.000005 0.09 2.82 271. D(H 26,C 23,C 2,H 25) -176.49 -0.000086 -0.02 -176.51 272. D(H 26,C 23,C 2,H 8) 0.29 -0.000062 -0.14 0.15 273. D(C 22,C 23,C 2,H 25) 8.40 -0.000225 -0.21 8.19 274. D(C 22,C 23,C 2,H 8) -174.81 -0.000201 -0.34 -175.15 275. D(P 29,Au 28,C 1,C 4) 32.39 0.000163 -0.35 32.04 276. D(P 29,Au 28,C 1,C 0) -146.01 -0.000025 -0.57 -146.58 277. D(O 46,P 29,Au 28,C 1) -73.11 0.000058 -0.25 -73.36 278. D(O 45,P 29,Au 28,C 1) 43.03 0.000013 -0.22 42.81 279. D(O 44,P 29,Au 28,C 1) 162.15 0.000087 -0.18 161.97 280. D(O 34,C 30,C 18,C 17) -70.31 -0.000020 0.02 -70.29 281. D(O 34,C 30,C 18,C 5) 172.73 0.000023 0.02 172.75 282. D(O 32,C 30,C 18,C 31) -131.14 -0.000013 0.03 -131.11 283. D(O 32,C 30,C 18,C 17) 106.99 -0.000016 0.02 107.01 284. D(O 32,C 30,C 18,C 5) -9.97 0.000027 0.02 -9.95 285. D(O 33,C 31,C 18,C 5) 104.08 -0.000051 0.04 104.12 286. D(O 35,C 31,C 18,C 17) 171.16 0.000026 -0.01 171.14 287. D(O 35,C 31,C 18,C 5) -72.98 -0.000032 0.04 -72.94 288. D(O 33,C 31,C 18,C 30) -133.41 0.000058 0.00 -133.41 289. D(O 33,C 31,C 18,C 17) -11.79 0.000007 -0.01 -11.80 290. D(C 36,O 34,C 30,C 18) 178.53 0.000001 0.01 178.54 291. D(C 36,O 34,C 30,O 32) 1.23 -0.000003 0.00 1.23 292. D(C 40,O 35,C 31,O 33) 1.29 0.000008 0.00 1.29 293. D(C 40,O 35,C 31,C 18) 178.37 -0.000010 0.00 178.37 294. D(H 39,C 36,O 34,C 30) -60.12 0.000003 -0.05 -60.17 295. D(H 38,C 36,O 34,C 30) 60.63 0.000001 -0.05 60.58 296. D(H 37,C 36,O 34,C 30) -179.78 0.000001 -0.05 -179.83 297. D(H 43,C 40,O 35,C 31) -179.61 0.000000 -0.03 -179.64 298. D(H 42,C 40,O 35,C 31) -59.97 0.000002 -0.03 -60.00 299. D(H 41,C 40,O 35,C 31) 60.83 -0.000001 -0.03 60.80 300. D(C 72,O 44,P 29,O 46) 31.95 0.000016 -0.05 31.90 301. D(C 72,O 44,P 29,O 45) -72.87 0.000075 -0.04 -72.92 302. D(C 72,O 44,P 29,Au 28) 161.16 -0.000102 -0.16 161.01 303. D(C 50,O 45,P 29,O 46) 91.70 0.000071 -0.17 91.53 304. D(C 50,O 45,P 29,O 44) -158.75 0.000098 -0.18 -158.93 305. D(C 50,O 45,P 29,Au 28) -32.70 0.000178 -0.14 -32.84 306. D(C 61,O 46,P 29,O 45) -160.21 -0.000010 0.09 -160.12 307. D(C 61,O 46,P 29,O 44) 93.43 0.000047 0.11 93.54 308. D(C 61,O 46,P 29,Au 28) -35.84 0.000083 0.18 -35.66 309. D(H 54,C 48,C 47,H 53) 0.00 -0.000005 -0.01 -0.01 310. D(H 54,C 48,C 47,C 52) 179.00 -0.000013 -0.00 179.00 311. D(C 49,C 48,C 47,H 53) -179.35 -0.000001 -0.02 -179.37 312. D(C 49,C 48,C 47,C 52) -0.35 -0.000009 -0.01 -0.36 313. D(H 55,C 49,C 48,H 54) -0.34 -0.000032 0.03 -0.30 314. D(H 55,C 49,C 48,C 47) 179.02 -0.000036 0.04 179.06 315. D(C 50,C 49,C 48,H 54) -179.37 -0.000000 0.03 -179.34 316. D(C 50,C 49,C 48,C 47) -0.01 -0.000005 0.03 0.02 317. D(C 51,C 50,C 49,H 55) -178.66 0.000053 -0.03 -178.69 318. D(C 51,C 50,C 49,C 48) 0.39 0.000023 -0.02 0.37 319. D(O 45,C 50,C 49,H 55) -0.31 0.000050 -0.06 -0.37 320. D(O 45,C 50,C 49,C 48) 178.74 0.000020 -0.05 178.69 321. D(C 51,C 50,O 45,P 29) -78.66 0.000188 0.34 -78.32 322. D(C 49,C 50,O 45,P 29) 102.96 0.000192 0.37 103.33 323. D(H 56,C 51,C 50,C 49) 178.36 -0.000007 -0.02 178.34 324. D(H 56,C 51,C 50,O 45) 0.04 -0.000002 0.01 0.04 325. D(C 52,C 51,C 50,C 49) -0.40 -0.000025 -0.01 -0.40 326. D(C 52,C 51,C 50,O 45) -178.72 -0.000020 0.02 -178.70 327. D(H 57,C 52,C 51,H 56) 0.32 -0.000005 0.05 0.37 328. D(H 57,C 52,C 51,C 50) 179.05 0.000013 0.04 179.09 329. D(C 47,C 52,C 51,H 56) -178.71 -0.000007 0.04 -178.67 330. D(C 47,C 52,C 51,C 50) 0.02 0.000011 0.03 0.05 331. D(H 57,C 52,C 47,H 53) 0.32 -0.000004 -0.03 0.29 332. D(H 57,C 52,C 47,C 48) -178.67 0.000003 -0.03 -178.71 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000002 -0.02 179.33 334. D(C 51,C 52,C 47,C 48) 0.35 0.000006 -0.02 0.32 335. D(H 65,C 59,C 58,H 64) 0.02 -0.000002 -0.00 0.02 336. D(H 65,C 59,C 58,C 63) 179.56 -0.000002 -0.01 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000000 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000000 -0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.42 0.000003 0.02 -0.40 340. D(H 66,C 60,C 59,C 58) 179.44 0.000001 0.01 179.45 341. D(C 61,C 60,C 59,H 65) -179.99 0.000002 0.01 -179.98 342. D(C 61,C 60,C 59,C 58) -0.14 -0.000000 0.01 -0.13 343. D(C 62,C 61,C 60,H 66) -179.01 -0.000001 -0.01 -179.02 344. D(C 62,C 61,C 60,C 59) 0.57 -0.000000 -0.01 0.56 345. D(O 46,C 61,C 60,H 66) 0.01 0.000004 -0.01 -0.01 346. D(O 46,C 61,C 60,C 59) 179.58 0.000005 -0.01 179.57 347. D(C 62,C 61,O 46,P 29) -82.63 0.000009 -0.03 -82.66 348. D(C 60,C 61,O 46,P 29) 98.33 0.000005 -0.03 98.30 349. D(C 63,C 62,C 61,O 46) -179.55 -0.000004 0.01 -179.54 350. D(H 67,C 62,C 61,C 60) 178.64 0.000002 0.01 178.65 351. D(H 67,C 62,C 61,O 46) -0.36 -0.000002 0.01 -0.36 352. D(C 63,C 62,C 61,C 60) -0.55 0.000000 0.01 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 -0.000001 -0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 0.000000 -0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.08 -0.000001 -0.00 -179.08 356. D(C 58,C 63,C 62,C 61) 0.10 0.000000 -0.00 0.09 357. D(H 68,C 63,C 58,H 64) 0.12 -0.000000 -0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.42 -0.000001 -0.00 -179.42 359. D(C 62,C 63,C 58,H 64) 179.86 0.000000 -0.01 179.85 360. D(C 62,C 63,C 58,C 59) 0.32 -0.000000 -0.00 0.32 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000000 -0.00 0.06 362. D(H 76,C 70,C 69,C 74) -179.66 0.000000 -0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.95 0.000000 0.00 -179.95 364. D(C 71,C 70,C 69,C 74) 0.33 0.000001 -0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.14 0.000000 0.00 0.14 366. D(H 77,C 71,C 70,C 69) -179.85 -0.000000 0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.96 0.000000 0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 -0.000000 0.00 -0.02 369. D(C 73,C 72,C 71,H 77) 179.34 -0.000000 0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.49 -0.000000 -0.00 -0.49 371. D(O 44,C 72,C 71,H 77) 0.49 -0.000001 -0.00 0.48 372. D(O 44,C 72,C 71,C 70) -179.34 -0.000001 -0.00 -179.34 373. D(C 73,C 72,O 44,P 29) 39.08 -0.000000 0.05 39.13 374. D(C 71,C 72,O 44,P 29) -142.07 -0.000000 0.05 -142.02 375. D(H 78,C 73,C 72,C 71) -179.01 -0.000001 0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.23 -0.000001 0.00 -0.23 377. D(C 74,C 73,C 72,C 71) 0.68 0.000001 -0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.45 0.000001 0.00 179.46 379. D(H 79,C 74,C 73,H 78) -0.40 0.000001 -0.01 -0.41 380. D(H 79,C 74,C 73,C 72) 179.91 -0.000001 -0.01 179.91 381. D(C 69,C 74,C 73,H 78) 179.33 0.000001 -0.00 179.32 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000001 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.13 0.000000 0.00 -0.12 384. D(H 79,C 74,C 69,C 70) 179.60 -0.000000 0.01 179.60 385. D(C 73,C 74,C 69,H 75) -179.85 -0.000000 -0.00 -179.85 386. D(C 73,C 74,C 69,C 70) -0.13 -0.000000 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.054 %) Internal coordinates : 0.000 s ( 0.105 %) B/P matrices and projection : 0.040 s (43.350 %) Hessian update/contruction : 0.017 s (18.332 %) Making the step : 0.027 s (29.402 %) Converting the step to Cartesian: 0.004 s ( 3.840 %) Storing new data : 0.000 s ( 0.096 %) Checking convergence : 0.000 s ( 0.247 %) Final printing : 0.004 s ( 4.573 %) Total time : 0.093 s Time for energy+gradient : 1.971 s Time for complete geometry iter : 2.396 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.578409 -0.634557 -3.591281 C -0.366031 -0.641873 -2.237601 C 2.427327 -0.324899 -3.386044 C 1.800604 -1.989614 -1.004572 C -0.196687 -1.905437 -1.589096 C -0.605171 -2.118249 -0.155145 H -1.676649 -2.337170 -0.136201 H -0.450979 -1.212024 0.432249 H 2.568845 0.230407 -4.304197 C -0.882806 0.633463 -4.324012 H -1.889196 0.571592 -4.749394 H -0.204284 0.757396 -5.171478 H -0.827705 1.510496 -3.682507 C -0.671855 -1.854932 -4.467238 H -0.100380 -2.710246 -4.115834 H -0.343917 -1.617400 -5.479041 H -1.720426 -2.160561 -4.540838 C 1.693038 -2.890561 0.206739 C 0.211760 -3.259743 0.452128 H 2.290867 -3.791232 0.084163 H 2.072871 -2.344439 1.071275 H -0.299839 -2.805042 -2.190393 C 2.203303 -2.464472 -2.228345 C 2.480267 -1.668448 -3.383754 H 1.869564 -0.925986 -0.802628 H 2.297170 0.251388 -2.480284 H 2.668765 -2.197918 -4.309950 H 2.239329 -3.544614 -2.345243 Au -0.231002 1.063892 -1.059290 P 0.059782 2.839175 0.361914 C -0.051536 -3.400127 1.942631 C -0.139926 -4.564378 -0.258421 O -0.668239 -2.610333 2.611784 O 0.555909 -5.112706 -1.077905 O 0.545187 -4.491081 2.419158 O -1.348767 -4.984882 0.101139 C 0.399520 -4.723136 3.835166 H 0.945178 -5.638557 4.036074 H -0.652875 -4.836261 4.086704 H 0.819856 -3.890426 4.395163 C -1.814357 -6.195092 -0.532206 H -1.144384 -7.019018 -0.296147 H -1.858544 -6.058922 -1.610710 H -2.803303 -6.371956 -0.123921 O -0.415010 4.242361 -0.199731 O 1.580339 3.135062 0.790236 O -0.618595 2.675493 1.807362 C 4.247759 -0.036397 1.139933 C 4.276582 0.784304 0.018018 C 3.379549 1.836711 -0.101929 C 2.461581 2.051077 0.912733 C 2.419777 1.252065 2.041812 C 3.323655 0.201009 2.148461 H 4.955774 -0.849702 1.234313 H 5.006516 0.611960 -0.762714 H 3.390608 2.499574 -0.957869 H 1.705967 1.466264 2.826842 H 3.310733 -0.422372 3.033892 C -4.242952 0.655506 2.085108 C -3.052935 -0.007616 2.356366 C -1.842621 0.664242 2.262060 C -1.850005 1.997071 1.892192 C -3.021388 2.680654 1.625682 C -4.225819 1.995725 1.724354 H -5.185435 0.129399 2.162230 H -3.055322 -1.050539 2.645521 H -0.909643 0.160131 2.479737 H -2.988492 3.729949 1.360050 H -5.152588 2.516627 1.521753 C -1.395600 7.765986 1.769980 C -2.119989 7.335616 0.666562 C -1.780050 6.153860 0.025639 C -0.711093 5.417470 0.504605 C 0.032676 5.829940 1.595500 C -0.323898 7.013839 2.228061 H -1.663029 8.687917 2.269063 H -2.953808 7.920535 0.300757 H -2.327175 5.798200 -0.837506 H 0.874197 5.248038 1.944368 H 0.247862 7.348520 3.083945 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.093035 -1.199139 -6.786538 1 C 6.0000 0 12.011 -0.691698 -1.212963 -4.228454 2 C 6.0000 0 12.011 4.586984 -0.613970 -6.398695 3 C 6.0000 0 12.011 3.402648 -3.759825 -1.898367 4 C 6.0000 0 12.011 -0.371685 -3.600754 -3.002956 5 C 6.0000 0 12.011 -1.143607 -4.002910 -0.293182 6 H 1.0000 0 1.008 -3.168408 -4.416611 -0.257382 7 H 1.0000 0 1.008 -0.852226 -2.290393 0.816833 8 H 1.0000 0 1.008 4.854413 0.435407 -8.133754 9 C 6.0000 0 12.011 -1.668262 1.197071 -8.171199 10 H 1.0000 0 1.008 -3.570062 1.080152 -8.975054 11 H 1.0000 0 1.008 -0.386041 1.431270 -9.772677 12 H 1.0000 0 1.008 -1.564136 2.854424 -6.958930 13 C 6.0000 0 12.011 -1.269623 -3.505313 -8.441856 14 H 1.0000 0 1.008 -0.189690 -5.121623 -7.777799 15 H 1.0000 0 1.008 -0.649909 -3.056443 -10.353887 16 H 1.0000 0 1.008 -3.251133 -4.082869 -8.580940 17 C 6.0000 0 12.011 3.199378 -5.462368 0.390680 18 C 6.0000 0 12.011 0.400169 -6.160021 0.854399 19 H 1.0000 0 1.008 4.329111 -7.164390 0.159045 20 H 1.0000 0 1.008 3.917158 -4.430349 2.024416 21 H 1.0000 0 1.008 -0.566613 -5.300760 -4.139243 22 C 6.0000 0 12.011 4.163639 -4.657177 -4.210961 23 C 6.0000 0 12.011 4.687025 -3.152909 -6.394367 24 H 1.0000 0 1.008 3.532964 -1.749860 -1.516747 25 H 1.0000 0 1.008 4.341023 0.475054 -4.687058 26 H 1.0000 0 1.008 5.043234 -4.153462 -8.144626 27 H 1.0000 0 1.008 4.231719 -6.698349 -4.431866 28 Au 79.0000 0 196.966 -0.436531 2.010465 -2.001768 29 P 15.0000 0 30.974 0.112971 5.365264 0.683918 30 C 6.0000 0 12.011 -0.097390 -6.425308 3.671041 31 C 6.0000 0 12.011 -0.264422 -8.625424 -0.488344 32 O 8.0000 0 15.999 -1.262789 -4.932814 4.935557 33 O 8.0000 0 15.999 1.050515 -9.661614 -2.036946 34 O 8.0000 0 15.999 1.030254 -8.486913 4.571547 35 O 8.0000 0 15.999 -2.548801 -9.420062 0.191125 36 C 6.0000 0 12.011 0.754984 -8.925434 7.247413 37 H 1.0000 0 1.008 1.786128 -10.655328 7.627075 38 H 1.0000 0 1.008 -1.233756 -9.139210 7.722751 39 H 1.0000 0 1.008 1.549304 -7.351840 8.305655 40 C 6.0000 0 12.011 -3.428638 -11.707027 -1.005724 41 H 1.0000 0 1.008 -2.162572 -13.264022 -0.559637 42 H 1.0000 0 1.008 -3.512139 -11.449703 -3.043800 43 H 1.0000 0 1.008 -5.297475 -12.041252 -0.234177 44 O 8.0000 0 15.999 -0.784255 8.016900 -0.377437 45 O 8.0000 0 15.999 2.986408 5.924408 1.493330 46 O 8.0000 0 15.999 -1.168976 5.055948 3.415419 47 C 6.0000 0 12.011 8.027101 -0.068781 2.154160 48 C 6.0000 0 12.011 8.081568 1.482119 0.034049 49 C 6.0000 0 12.011 6.386423 3.470881 -0.192619 50 C 6.0000 0 12.011 4.651713 3.875974 1.724815 51 C 6.0000 0 12.011 4.572716 2.366061 3.858465 52 C 6.0000 0 12.011 6.280797 0.379851 4.060002 53 H 1.0000 0 1.008 9.365056 -1.605704 2.332514 54 H 1.0000 0 1.008 9.460945 1.156438 -1.441320 55 H 1.0000 0 1.008 6.407321 4.723511 -1.810110 56 H 1.0000 0 1.008 3.223811 2.770838 5.341957 57 H 1.0000 0 1.008 6.256380 -0.798167 5.733225 58 C 6.0000 0 12.011 -8.018018 1.238726 3.940284 59 C 6.0000 0 12.011 -5.769212 -0.014392 4.452886 60 C 6.0000 0 12.011 -3.482049 1.255235 4.274674 61 C 6.0000 0 12.011 -3.496003 3.773918 3.575726 62 C 6.0000 0 12.011 -5.709597 5.065703 3.072093 63 C 6.0000 0 12.011 -7.985641 3.771373 3.258556 64 H 1.0000 0 1.008 -9.799052 0.244528 4.086023 65 H 1.0000 0 1.008 -5.773721 -1.985230 4.999311 66 H 1.0000 0 1.008 -1.718976 0.302603 4.686024 67 H 1.0000 0 1.008 -5.647432 7.048582 2.570123 68 H 1.0000 0 1.008 -9.736981 4.755736 2.875697 69 C 6.0000 0 12.011 -2.637302 14.675587 3.344777 70 C 6.0000 0 12.011 -4.006199 13.862305 1.259620 71 C 6.0000 0 12.011 -3.363806 11.629111 0.048450 72 C 6.0000 0 12.011 -1.343772 10.237535 0.953566 73 C 6.0000 0 12.011 0.061748 11.016991 3.015058 74 C 6.0000 0 12.011 -0.612078 13.254235 4.210425 75 H 1.0000 0 1.008 -3.142670 16.417784 4.287907 76 H 1.0000 0 1.008 -5.581888 14.967643 0.568349 77 H 1.0000 0 1.008 -4.397724 10.957011 -1.582656 78 H 1.0000 0 1.008 1.651993 9.917355 3.674323 79 H 1.0000 0 1.008 0.468391 13.886690 5.827811 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370258026036 0.00000000 0.00000000 C 1 2 0 3.028607186900 77.27794411 0.00000000 C 2 1 3 2.833914560651 123.42666327 319.42014506 C 2 1 3 1.430325751856 118.09779853 266.94778525 C 5 2 1 1.506108479046 121.62712054 209.72154962 H 6 5 2 1.093778713889 108.08694040 83.32277149 H 6 5 2 1.090894789585 110.91238461 326.09863339 H 3 1 2 1.082311378135 97.16567808 208.81359001 C 1 2 3 1.495803194743 121.33211010 267.66332952 H 10 1 2 1.094347825636 109.24625830 243.89589113 H 10 1 2 1.092680237252 110.46940443 127.64113857 H 10 1 2 1.088003884813 112.59448835 4.82313188 C 1 2 3 1.505106869576 125.46760226 94.05485487 H 14 1 2 1.087028868977 114.65827467 330.95999968 H 14 1 2 1.089821341117 110.17698794 208.54024259 H 14 1 2 1.094680706623 108.96425354 91.84715219 C 4 2 1 1.513456798055 125.24001193 226.98789253 C 6 5 2 1.529432989976 109.79313218 205.18275958 H 18 4 2 1.087948680703 111.32079111 136.84189567 H 18 4 2 1.090845141627 108.15216260 255.58602236 H 5 2 1 1.086962069949 117.97511985 356.62689050 C 4 2 1 1.373053334939 90.05214089 357.34106250 C 3 1 2 1.344593498697 86.38943010 88.41143182 H 4 2 1 1.084823220534 70.32474118 118.41784098 H 3 1 2 1.081409466661 89.52994165 325.90443617 H 24 3 1 1.083379106504 119.58640339 96.34178610 H 23 4 2 1.087046042517 116.69299574 239.70467670 Au 2 1 3 2.077566734168 124.47089521 85.56101314 P 29 2 1 2.292597872603 174.62728651 213.41540786 C 19 6 5 1.520076234877 111.45318835 173.29731361 C 19 6 5 1.526642186657 109.26659042 294.73392391 O 31 19 6 1.204932609125 124.93585793 350.05476604 O 32 19 6 1.206816102490 124.85557977 104.11359029 O 31 19 6 1.331667516782 110.42144954 172.75471887 O 32 19 6 1.329437368303 110.72563475 287.05850321 C 35 31 19 1.442270827739 115.96875218 178.53862108 H 37 35 31 1.084482071160 105.47872504 180.16828463 H 37 35 31 1.087936341587 109.96372978 60.58226766 H 37 35 31 1.087973142686 110.07055890 299.82542696 C 36 32 19 1.443089692450 116.09915406 178.36545034 H 41 36 32 1.087861012921 109.95159685 60.79679452 H 41 36 32 1.087963646112 110.07233516 300.00066920 H 41 36 32 1.084431501464 105.41225998 180.36039991 O 30 29 2 1.584235265260 115.34550910 161.97060057 O 30 29 2 1.607203437830 115.32573837 42.80668746 O 30 29 2 1.605088140495 115.19381537 286.63669743 C 21 18 4 3.172051586592 128.32852504 331.93251606 C 48 21 18 1.390349994671 115.22976570 32.10245475 C 49 48 21 1.388026116010 120.25768107 82.04962250 C 50 49 48 1.384976046557 118.84173374 0.00000000 C 51 50 49 1.383830263089 121.89778572 0.36848629 C 48 21 18 1.388329622089 71.56482710 147.21760205 H 48 21 18 1.082431672101 84.47119972 271.43499137 H 49 48 21 1.082611787019 120.12781381 261.40750787 H 50 49 48 1.082655236016 121.73114576 179.05709227 H 52 51 50 1.082441061365 119.82773109 178.33938378 H 53 48 21 1.082939939330 120.22864698 72.23324603 C 47 30 29 4.158539818543 118.55700715 324.71393454 C 59 47 30 1.389046734691 59.88534233 97.73836616 C 60 59 47 1.387496642263 120.19040325 359.89465972 C 61 60 59 1.383217718798 118.69202190 359.87162486 C 62 61 60 1.382191452631 122.18342181 0.55553230 C 59 47 30 1.388028918301 60.18970988 277.54668313 H 59 47 30 1.082132290285 179.73992073 163.91109335 H 60 59 47 1.082268335152 120.68539541 179.74303910 H 61 60 59 1.082570623838 120.83807369 179.44576935 H 63 62 61 1.082894895086 120.05110358 178.64733679 H 64 59 47 1.082260299539 120.18644649 180.38973220 C 45 30 29 4.154185133387 130.83798952 159.60582506 C 70 45 30 1.388340166740 58.89439185 219.28289144 C 71 70 45 1.386682265375 120.23937354 0.24099840 C 72 71 70 1.383599378031 118.87956777 359.97631056 C 73 72 71 1.383248234104 121.98684525 359.51193859 C 70 45 30 1.387122755991 60.94033471 39.36663205 H 70 45 30 1.081923796811 179.00012172 209.78432279 H 71 70 45 1.082219241860 120.20579573 180.25395194 H 72 71 70 1.082062097458 121.65805071 180.15418022 H 74 73 72 1.080961243676 120.83714258 180.99253909 H 75 70 45 1.082338885740 120.10684113 179.68441141 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589412402016 0.00000000 0.00000000 C 1 2 0 5.723238150466 77.27794411 0.00000000 C 2 1 3 5.355322406562 123.42666327 319.42014506 C 2 1 3 2.702923953303 118.09779853 266.94778525 C 5 2 1 2.846132553373 121.62712054 209.72154962 H 6 5 2 2.066942220364 108.08694040 83.32277149 H 6 5 2 2.061492393237 110.91238461 326.09863339 H 3 1 2 2.045272096302 97.16567808 208.81359001 C 1 2 3 2.826658388310 121.33211010 267.66332952 H 10 1 2 2.068017685705 109.24625830 243.89589113 H 10 1 2 2.064866400354 110.46940443 127.64113857 H 10 1 2 2.056029374939 112.59448835 4.82313188 C 1 2 3 2.844239785783 125.46760226 94.05485487 H 14 1 2 2.054186862033 114.65827467 330.95999968 H 14 1 2 2.059463869615 110.17698794 208.54024259 H 14 1 2 2.068646739606 108.96425354 91.84715219 C 4 2 1 2.860018863845 125.24001193 226.98789253 C 6 5 2 2.890209491240 109.79313218 205.18275958 H 18 4 2 2.055925054290 111.32079111 136.84189567 H 18 4 2 2.061398572194 108.15216260 255.58602236 H 5 2 1 2.054060630164 117.97511985 356.62689050 C 4 2 1 2.594694770302 90.05214089 357.34106250 C 3 1 2 2.540913473989 86.38943010 88.41143182 H 4 2 1 2.050018790528 70.32474118 118.41784098 H 3 1 2 2.043567730620 89.52994165 325.90443617 H 24 3 1 2.047289810504 119.58640339 96.34178610 H 23 4 2 2.054219315320 116.69299574 239.70467670 Au 2 1 3 3.926032152523 124.47089521 85.56101314 P 29 2 1 4.332382114430 174.62728651 213.41540786 C 19 6 5 2.872527786599 111.45318835 173.29731361 C 19 6 5 2.884935637273 109.26659042 294.73392391 O 31 19 6 2.276992641078 124.93585793 350.05476604 O 32 19 6 2.280551927712 124.85557977 104.11359029 O 31 19 6 2.516486908157 110.42144954 172.75471887 O 32 19 6 2.512272538295 110.72563475 287.05850321 C 35 31 19 2.725496875370 115.96875218 178.53862108 H 37 35 31 2.049374111640 105.47872504 180.16828463 H 37 35 31 2.055901736739 109.96372978 60.58226766 H 37 35 31 2.055971280739 110.07055890 299.82542696 C 36 32 19 2.727044305415 116.09915406 178.36545034 H 41 36 32 2.055759386192 109.95159685 60.79679452 H 41 36 32 2.055953334814 110.07233516 300.00066920 H 41 36 32 2.049278548763 105.41225998 180.36039991 O 30 29 2 2.993770783041 115.34550910 161.97060057 O 30 29 2 3.037174338995 115.32573837 42.80668746 O 30 29 2 3.033177006341 115.19381537 286.63669743 C 21 18 4 5.994308781329 128.32852504 331.93251606 C 48 21 18 2.627380720226 115.22976570 32.10245475 C 49 48 21 2.622989225989 120.25768107 82.04962250 C 50 49 48 2.617225430034 118.84173374 0.00000000 C 51 50 49 2.615060213071 121.89778572 0.36848629 C 48 21 18 2.623562769359 71.56482710 147.21760205 H 48 21 18 2.045499418953 84.47119972 271.43499137 H 49 48 21 2.045839786821 120.12781381 261.40750787 H 50 49 48 2.045921893526 121.73114576 179.05709227 H 52 51 50 2.045517162092 119.82773109 178.33938378 H 53 48 21 2.046459904818 120.22864698 72.23324603 C 47 30 29 7.858501374053 118.55700715 324.71393454 C 59 47 30 2.624917915783 59.88534233 97.73836616 C 60 59 47 2.621988665612 120.19040325 359.89465972 C 61 60 59 2.613902672115 118.69202190 359.87162486 C 62 61 60 2.611963310119 122.18342181 0.55553230 C 59 47 30 2.622994521551 60.18970988 277.54668313 H 59 47 30 2.044933669312 179.73992073 163.91109335 H 60 59 47 2.045190756853 120.68539541 179.74303910 H 61 60 59 2.045761999683 120.83807369 179.44576935 H 63 62 61 2.046374783533 120.05110358 178.64733679 H 64 59 47 2.045175571744 120.18644649 180.38973220 C 45 30 29 7.850272211708 130.83798952 159.60582506 C 70 45 30 2.623582695861 58.89439185 219.28289144 C 71 70 45 2.620449716325 120.23937354 0.24099840 C 72 71 70 2.614623903542 118.87956777 359.97631056 C 73 72 71 2.613960337686 121.98684525 359.51193859 C 70 45 30 2.621282122953 60.94033471 39.36663205 H 70 45 30 2.044539673746 179.00012172 209.78432279 H 71 70 45 2.045097983976 120.20579573 180.25395194 H 72 71 70 2.044801024092 121.65805071 180.15418022 H 74 73 72 2.042720711931 120.83714258 180.99253909 H 75 70 45 2.045324078142 120.10684113 179.68441141 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.877 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430578712 Eh Current gradient norm .... 0.000487348 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044855171 0.000157555 0.000662822 0.000780646 0.001267095 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04485517 and components: 1. -0.02418184 2. 0.14824310 3. 0.04742268 4. -0.00825763 5. -0.00216567 6. -0.00768917 7. 0.03713034 8. -0.00193543 9. -0.01087631 10. 0.00035506 11. 0.00326675 12. 0.02747912 13. -0.00246273 14. 0.00371179 15. -0.00216237 16. 0.04933736 17. -0.04874111 18. -0.03275144 19. -0.00109761 20. -0.00116635 21. -0.00127428 22. 0.15423592 23. -0.16059504 24. 0.09442322 25. -0.00567824 26. -0.00597736 27. -0.00609282 28. -0.00147255 29. -0.00913693 30. 0.00630881 31. -0.00158686 32. -0.00068487 33. -0.00101902 34. 0.00191703 35. 0.00021178 36. -0.00381166 37. 0.00012961 38. 0.00000636 39. 0.00004079 40. 0.00000486 41. 0.00029181 42. 0.00006379 43. -0.00015312 44. -0.00017760 45. -0.00326449 46. -0.00077081 47. -0.00511179 48. -0.00042328 49. 0.00063126 50. 0.00153686 51. 0.00449635 52. -0.00035288 53. 0.00023713 54. 0.00001697 55. -0.00007760 56. -0.00006532 57. 0.00003670 58. 0.01134325 59. 0.00012692 60. -0.00024245 61. -0.03045046 62. -0.00004543 63. -0.00003442 64. -0.00201856 65. 0.00281403 66. -0.00008514 67. -0.00016743 68. 0.00035716 69. -0.00000218 70. -0.00080600 71. 0.00725243 72. -0.00115472 73. -0.00008270 74. -0.00003062 75. 0.00041464 76. 0.00053939 77. -0.00029106 78. 0.00255071 79. -0.00039736 80. 0.00081960 81. 0.00056081 82. -0.00300549 83. 0.00200457 84. -0.00001958 85. -0.00001297 86. 0.00046719 87. -0.00007544 88. -0.00456059 89. -0.00459025 90. -0.01478242 91. -0.02701129 92. -0.05198636 93. 0.08309668 94. -0.02080946 95. -0.00628628 96. -0.02403786 97. -0.08875579 98. -0.00824347 99. -0.01006734 100. -0.07792480 101. -0.03259531 102. -0.04309102 103. 0.07773043 104. 0.04265993 105. 0.00273885 106. -0.10678737 107. 0.00589755 108. -0.01909831 109. -0.02483023 110. -0.00616405 111. 0.00773941 112. -0.00052104 113. -0.00828918 114. 0.02879950 115. -0.01379339 116. -0.00410690 117. 0.00830687 118. -0.00635274 119. -0.00492708 120. 0.02184267 121. 0.01640407 122. 0.01505935 123. 0.00013532 124. 0.00451318 125. -0.06915629 126. 0.03429916 127. -0.01054215 128. 0.01614108 129. -0.11943008 130. 0.05851389 131. 0.04077947 132. 0.01268475 133. 0.03830980 134. -0.01612057 135. -0.02648691 136. 0.05013544 137. 0.02207079 138. -0.08037267 139. 0.00035651 140. 0.01223453 141. -0.00205662 142. 0.02436676 143. 0.00734855 144. -0.03543649 145. -0.00520785 146. 0.00013475 147. -0.00061064 148. 0.00065041 149. 0.00308455 150. 0.00253994 151. -0.00552586 152. 0.00062972 153. 0.00125490 154. -0.00025549 155. -0.00001828 156. 0.00002177 157. -0.00002425 158. 0.00009833 159. 0.00018226 160. -0.00013390 161. -0.00015543 162. -0.00032806 163. 0.00086233 164. -0.00024865 165. -0.00005193 166. 0.00998785 167. -0.01717400 168. -0.00685738 169. -0.00067764 170. 0.00085018 171. -0.00013739 172. -0.00029552 173. 0.00018655 174. 0.00012843 175. 0.00276717 176. -0.00259373 177. -0.00005427 178. -0.00045120 179. -0.00242968 180. 0.00305770 181. 0.00014427 182. -0.00029094 183. 0.00015671 184. 0.00048599 185. -0.00084953 186. 0.00039526 187. -0.00026650 188. -0.00046997 189. 0.00073734 190. -0.00130015 191. 0.00250329 192. -0.00119999 193. -0.00344055 194. 0.00300909 195. 0.00043149 196. 0.00122572 197. -0.00036929 198. -0.00082626 199. 0.00003976 200. 0.00103336 201. -0.00107710 202. 0.00005739 203. 0.00006716 204. -0.00012258 205. 0.00123279 206. 0.00001710 207. -0.00125466 208. 0.00088348 209. -0.00067848 210. -0.00020512 211. -0.00016913 212. 0.00062925 213. -0.00046587 214. -0.00002108 215. -0.00070355 216. 0.00064564 217. 0.00013956 218. -0.00025494 219. 0.00010335 220. 0.00043992 221. -0.00036300 222. -0.00008354 223. -0.01073951 224. 0.07659042 225. 0.01809746 226. -0.06923247 227. 0.28458705 228. -0.10171857 229. 0.33780563 230. -0.04849999 231. -0.19108702 232. 0.13900037 233. -0.23072674 234. 0.17864010 235. -0.15614570 236. -0.05527197 237. 0.02325517 238. -0.04589267 239. 0.03263447 240. 0.01823632 241. -0.02719580 242. 0.03645670 243. 0.05908200 244. -0.04470699 245. -0.02208169 246. -0.09348520 247. -0.12462755 248. 0.20231538 249. 0.20134261 250. -0.12560032 251. -0.08186987 252. -0.04945527 253. -0.13602842 254. -0.02923557 255. -0.04961098 256. -0.11580872 257. -0.02702092 258. -0.00946773 259. -0.03885607 260. 0.00128718 261. -0.01626601 262. -0.06165017 263. -0.16070598 264. 0.17775504 265. -0.19365476 266. 0.14480626 267. 0.04012499 268. 0.07759727 269. -0.01464184 270. 0.02283044 271. 0.16740397 272. -0.05257375 273. 0.22052937 274. 0.00055165 275. -0.00788022 276. -0.07026368 277. -0.03338235 278. -0.02567993 279. -0.04785544 280. -0.04060472 281. 0.04520282 282. 0.00958766 283. -0.03663175 284. 0.04917579 285. -0.06124317 286. 0.06441164 287. -0.06371815 288. -0.00719666 289. 0.06688662 290. 0.00605053 291. 0.00212136 292. -0.00236127 293. -0.00018917 294. 0.00062183 295. 0.00069666 296. 0.00039646 297. 0.00107320 298. 0.00059399 299. 0.00147300 300. 0.00408634 301. -0.01128463 302. 0.03118229 303. 0.00454622 304. 0.00807519 305. -0.01462335 306. -0.00070643 307. -0.01251996 308. -0.02263515 309. 0.00055274 310. 0.00291174 311. -0.00142835 312. 0.00093065 313. 0.00939094 314. 0.01136481 315. 0.00074505 316. 0.00271892 317. -0.01375536 318. -0.00535798 319. -0.00568866 320. 0.00270871 321. -0.03916774 322. -0.04708603 323. 0.00478956 324. -0.00348611 325. 0.00419295 326. -0.00408271 327. 0.00134333 328. 0.00194530 329. -0.00099220 330. -0.00039023 331. -0.00210734 332. -0.00448116 333. 0.00026046 334. -0.00211335 335. 0.00141784 336. 0.00155657 337. 0.00006390 338. 0.00020263 339. -0.00233573 340. -0.00099632 341. -0.00232212 342. -0.00098271 343. 0.00093305 344. 0.00095089 345. 0.00291419 346. 0.00293203 347. -0.00082883 348. -0.00277239 349. -0.00210031 350. -0.00036197 351. -0.00235633 352. -0.00010595 353. 0.00005809 354. -0.00019258 355. -0.00045470 356. -0.00070537 357. 0.00027784 358. 0.00014027 359. 0.00079432 360. 0.00065676 361. -0.00110352 362. 0.00006437 363. -0.00267278 364. -0.00150489 365. 0.00077267 366. 0.00233178 367. -0.00157537 368. -0.00001626 369. -0.00075302 370. 0.00154445 371. 0.00384643 372. 0.00614390 373. -0.00257031 374. -0.00717042 375. 0.00097278 376. -0.00390544 377. -0.00150097 378. -0.00637919 379. -0.00085138 380. 0.00161888 381. -0.00253670 382. -0.00006645 383. 0.00101875 384. -0.00015150 385. 0.00271978 386. 0.00154953 Lambda that maximizes along the TS mode: 0.00000004 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000768 step = 0.00000768 In cycle 2: lambdaN = -0.00000769 step = 0.00000001 Lambda that minimizes along all other modes: -0.00000769 The final length of the internal step .... 0.1323 Converting the step to Cartesian space: Initial RMS(Int)= 0.0067350628 Transforming coordinates: Iter 0: RMS(Cart)= 0.0150964072 RMS(Int)= 0.0067791009 done Storing new coordinates .... done The predicted energy change is .... -0.000003889 Previously predicted energy change .... -0.000006199 Actually observed energy change .... -0.000003906 Ratio of predicted to observed change .... 0.630118830 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000039063 0.0000050000 YES RMS gradient 0.0000343908 0.0001000000 YES MAX gradient 0.0001859541 0.0003000000 YES RMS step 0.0067350628 0.0020000000 NO MAX step 0.0533553820 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0233 Max(Angles) 0.05 Max(Dihed) 3.06 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3703 0.000186 -0.0006 1.3697 2. B(C 4,C 1) 1.4303 -0.000072 0.0006 1.4309 3. B(C 5,C 4) 1.5061 -0.000005 0.0001 1.5062 4. B(H 6,C 5) 1.0938 0.000006 -0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000010 -0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000007 -0.0000 1.0823 7. B(C 9,C 0) 1.4958 0.000012 0.0000 1.4958 8. B(H 10,C 9) 1.0943 0.000001 -0.0000 1.0943 9. B(H 11,H 8) 2.9530 -0.000013 0.0009 2.9539 10. B(H 11,C 9) 1.0927 -0.000055 0.0002 1.0929 11. B(H 12,C 9) 1.0880 -0.000009 0.0000 1.0880 12. B(C 13,C 0) 1.5051 0.000041 -0.0002 1.5049 13. B(H 14,C 13) 1.0870 -0.000001 -0.0000 1.0870 14. B(H 15,C 13) 1.0898 -0.000011 0.0000 1.0899 15. B(H 16,C 13) 1.0947 0.000002 0.0000 1.0947 16. B(C 17,C 3) 1.5135 0.000024 0.0000 1.5135 17. B(C 18,C 17) 1.5462 -0.000051 0.0000 1.5462 18. B(C 18,C 5) 1.5294 -0.000069 0.0000 1.5294 19. B(H 19,C 17) 1.0879 0.000001 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000027 -0.0000 1.0908 21. B(H 21,C 4) 1.0870 -0.000007 0.0000 1.0870 22. B(C 22,C 3) 1.3731 -0.000075 0.0001 1.3731 23. B(C 23,C 22) 1.4302 0.000006 0.0001 1.4303 24. B(C 23,C 2) 1.3446 0.000032 -0.0003 1.3442 25. B(H 24,C 3) 1.0848 -0.000001 0.0001 1.0849 26. B(H 25,C 2) 1.0814 -0.000028 -0.0000 1.0814 27. B(H 26,C 23) 1.0834 -0.000004 -0.0000 1.0834 28. B(H 27,C 22) 1.0870 0.000001 0.0000 1.0871 29. B(Au 28,C 1) 2.0776 0.000048 -0.0000 2.0775 30. B(P 29,Au 28) 2.2926 0.000024 0.0003 2.2929 31. B(C 30,C 18) 1.5201 0.000007 -0.0001 1.5200 32. B(C 31,C 18) 1.5266 0.000002 -0.0000 1.5266 33. B(O 32,C 30) 1.2049 -0.000027 0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000000 0.0000 1.2068 35. B(O 34,C 30) 1.3317 -0.000009 -0.0000 1.3317 36. B(O 35,C 31) 1.3294 0.000001 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 0.000002 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000000 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000002 0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000001 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 -0.000001 0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000001 0.0000 1.0844 45. B(O 44,P 29) 1.5842 0.000005 0.0001 1.5843 46. B(O 45,P 29) 1.6072 0.000026 0.0000 1.6073 47. B(O 46,P 29) 1.6051 0.000018 -0.0001 1.6050 48. B(C 48,C 47) 1.3903 -0.000016 0.0001 1.3904 49. B(C 49,C 48) 1.3880 0.000004 -0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000026 0.0000 1.3850 51. B(C 50,O 45) 1.4024 -0.000018 0.0001 1.4024 52. B(C 51,C 50) 1.3838 0.000006 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 -0.000002 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000007 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000002 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000001 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000002 0.0000 1.0827 58. B(H 55,H 25) 2.9271 -0.000049 0.0233 2.9503 59. B(H 56,C 51) 1.0824 0.000003 0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000005 0.0000 1.0830 61. B(H 57,H 20) 3.0131 0.000006 -0.0113 3.0018 62. B(C 59,C 58) 1.3890 -0.000004 0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000026 -0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000013 -0.0000 1.3832 65. B(C 61,O 46) 1.4085 0.000018 -0.0000 1.4085 66. B(C 62,C 61) 1.3822 0.000004 0.0000 1.3822 67. B(C 63,C 62) 1.3891 -0.000009 0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000020 0.0000 1.3880 69. B(H 64,C 58) 1.0821 -0.000001 0.0000 1.0821 70. B(H 65,C 59) 1.0823 -0.000009 0.0000 1.0823 71. B(H 66,O 32) 2.7841 0.000033 -0.0111 2.7730 72. B(H 66,C 60) 1.0826 0.000008 -0.0000 1.0825 73. B(H 67,C 62) 1.0829 0.000001 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 -0.000000 0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000004 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000001 0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000000 0.0000 1.3836 78. B(C 72,O 44) 1.4017 0.000006 -0.0000 1.4016 79. B(C 73,C 72) 1.3832 0.000001 0.0000 1.3833 80. B(C 74,C 73) 1.3888 0.000004 0.0000 1.3888 81. B(C 74,C 69) 1.3871 0.000004 -0.0000 1.3871 82. B(H 75,H 7) 10.1416 -0.000016 -0.0069 10.1347 83. B(H 75,C 69) 1.0819 0.000010 0.0000 1.0819 84. B(H 76,C 70) 1.0822 -0.000001 0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000001 0.0000 1.0821 86. B(H 78,C 73) 1.0810 0.000001 0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000003 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.33 0.000119 -0.02 121.31 89. A(C 9,C 0,C 13) 112.93 -0.000097 0.02 112.95 90. A(C 1,C 0,C 13) 125.47 -0.000028 0.05 125.52 91. A(C 4,C 1,Au 28) 117.42 -0.000088 0.00 117.42 92. A(C 0,C 1,Au 28) 124.47 0.000159 -0.03 124.44 93. A(C 0,C 1,C 4) 118.10 -0.000070 0.04 118.13 94. A(H 8,C 2,H 25) 116.93 -0.000011 0.03 116.96 95. A(C 23,C 2,H 25) 122.40 -0.000009 0.01 122.41 96. A(H 8,C 2,C 23) 120.60 0.000016 -0.02 120.58 97. A(C 17,C 3,C 22) 121.89 0.000034 -0.04 121.85 98. A(C 22,C 3,H 24) 119.10 -0.000019 0.02 119.12 99. A(C 17,C 3,H 24) 116.05 -0.000022 0.01 116.06 100. A(C 1,C 4,C 5) 121.63 0.000024 -0.03 121.60 101. A(C 5,C 4,H 21) 112.58 -0.000016 -0.01 112.58 102. A(C 1,C 4,H 21) 117.98 0.000003 -0.02 117.95 103. A(C 4,C 5,H 6) 108.09 0.000009 0.00 108.09 104. A(H 6,C 5,C 18) 111.53 0.000038 0.01 111.54 105. A(H 6,C 5,H 7) 107.18 -0.000010 0.00 107.18 106. A(C 4,C 5,C 18) 109.79 -0.000093 -0.01 109.79 107. A(H 7,C 5,C 18) 109.31 0.000013 0.00 109.32 108. A(C 4,C 5,H 7) 110.91 0.000047 -0.01 110.90 109. A(H 10,C 9,H 11) 106.02 -0.000067 0.02 106.04 110. A(H 11,C 9,H 12) 109.54 0.000011 -0.02 109.51 111. A(C 0,C 9,H 10) 109.25 -0.000051 0.04 109.29 112. A(C 0,C 9,H 12) 112.59 0.000022 -0.01 112.58 113. A(H 10,C 9,H 12) 108.74 -0.000012 0.02 108.76 114. A(C 0,C 9,H 11) 110.47 0.000090 -0.03 110.43 115. A(C 0,C 13,H 14) 114.66 -0.000010 0.01 114.67 116. A(H 15,C 13,H 16) 106.66 -0.000010 -0.02 106.64 117. A(H 14,C 13,H 16) 107.80 0.000005 0.00 107.80 118. A(H 14,C 13,H 15) 108.27 -0.000004 0.01 108.27 119. A(C 0,C 13,H 15) 110.18 0.000004 -0.01 110.17 120. A(C 0,C 13,H 16) 108.96 0.000013 0.01 108.97 121. A(H 19,C 17,H 20) 108.20 0.000004 -0.00 108.20 122. A(C 3,C 17,H 20) 108.15 -0.000025 0.01 108.16 123. A(C 18,C 17,H 20) 109.11 0.000005 0.02 109.12 124. A(C 3,C 17,H 19) 111.32 0.000034 0.00 111.32 125. A(C 3,C 17,C 18) 109.71 -0.000006 -0.02 109.69 126. A(C 18,C 17,H 19) 110.28 -0.000012 -0.00 110.28 127. A(C 30,C 18,C 31) 109.73 -0.000017 0.01 109.74 128. A(C 5,C 18,C 31) 109.27 0.000005 -0.02 109.25 129. A(C 5,C 18,C 17) 105.69 -0.000063 -0.00 105.69 130. A(C 17,C 18,C 30) 110.10 -0.000006 0.01 110.11 131. A(C 5,C 18,C 30) 111.45 0.000054 0.01 111.46 132. A(C 17,C 18,C 31) 110.54 0.000026 -0.01 110.53 133. A(C 23,C 22,H 27) 117.37 0.000010 -0.01 117.36 134. A(C 3,C 22,H 27) 116.69 0.000018 -0.03 116.66 135. A(C 3,C 22,C 23) 125.76 -0.000025 0.04 125.79 136. A(C 22,C 23,H 26) 116.89 0.000010 -0.00 116.89 137. A(C 2,C 23,H 26) 119.59 0.000019 0.00 119.59 138. A(C 2,C 23,C 22) 123.36 -0.000025 0.00 123.36 139. A(C 1,Au 28,P 29) 174.63 -0.000017 0.05 174.67 140. A(O 45,P 29,O 46) 100.29 -0.000054 -0.00 100.29 141. A(O 44,P 29,O 46) 106.43 -0.000001 -0.01 106.43 142. A(Au 28,P 29,O 46) 115.19 -0.000023 -0.03 115.16 143. A(O 44,P 29,O 45) 102.41 -0.000023 0.01 102.43 144. A(Au 28,P 29,O 45) 115.33 0.000092 0.01 115.34 145. A(Au 28,P 29,O 44) 115.35 0.000000 0.02 115.36 146. A(O 32,C 30,O 34) 124.58 -0.000007 0.00 124.58 147. A(C 18,C 30,O 32) 124.94 0.000005 -0.00 124.93 148. A(C 18,C 30,O 34) 110.42 0.000002 0.00 110.42 149. A(O 33,C 31,O 35) 124.35 0.000003 0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000001 0.01 110.73 151. A(C 18,C 31,O 33) 124.86 -0.000005 -0.01 124.85 152. A(C 30,O 34,C 36) 115.97 0.000004 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000001 -0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000000 0.00 110.86 155. A(O 34,C 36,H 38) 109.96 -0.000002 0.00 109.96 156. A(O 34,C 36,H 37) 105.48 -0.000002 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000000 0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000001 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000004 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 -0.000002 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000001 0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000002 0.00 105.41 163. A(H 41,C 40,H 42) 109.57 0.000000 -0.00 109.57 164. A(O 35,C 40,H 42) 110.07 0.000001 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000000 -0.00 109.95 166. A(P 29,O 44,C 72) 128.88 0.000037 0.01 128.89 167. A(P 29,O 45,C 50) 118.39 0.000090 -0.05 118.35 168. A(P 29,O 46,C 61) 118.22 0.000006 0.03 118.25 169. A(C 52,C 47,H 53) 120.03 0.000001 0.00 120.04 170. A(C 48,C 47,H 53) 120.02 0.000000 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000002 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000006 -0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000012 0.00 120.13 174. A(C 47,C 48,C 49) 120.26 0.000007 0.00 120.26 175. A(C 50,C 49,H 55) 119.42 -0.000003 -0.00 119.42 176. A(C 48,C 49,H 55) 121.73 0.000008 0.01 121.74 177. A(C 48,C 49,C 50) 118.84 -0.000004 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000003 0.00 121.90 179. A(O 45,C 50,C 51) 119.91 -0.000032 0.01 119.92 180. A(O 45,C 50,C 49) 118.17 0.000028 -0.01 118.16 181. A(C 52,C 51,H 56) 121.51 0.000003 -0.00 121.51 182. A(C 50,C 51,H 56) 119.83 -0.000001 0.00 119.83 183. A(C 50,C 51,C 52) 118.65 -0.000002 0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000010 -0.01 119.34 185. A(C 47,C 52,H 57) 120.23 -0.000008 0.01 120.24 186. A(C 47,C 52,C 51) 120.42 -0.000002 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 0.000001 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 0.000001 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 -0.000002 -0.00 120.07 190. A(C 60,C 59,H 65) 119.12 0.000003 -0.01 119.11 191. A(C 58,C 59,H 65) 120.69 -0.000018 0.01 120.70 192. A(C 58,C 59,C 60) 120.19 0.000015 0.00 120.19 193. A(C 61,C 60,H 66) 120.47 0.000029 0.01 120.48 194. A(C 59,C 60,H 66) 120.84 -0.000011 -0.01 120.82 195. A(C 59,C 60,C 61) 118.69 -0.000018 0.00 118.69 196. A(C 60,C 61,C 62) 122.18 -0.000013 -0.00 122.18 197. A(O 46,C 61,C 62) 119.41 -0.000086 0.02 119.43 198. A(O 46,C 61,C 60) 118.40 0.000099 -0.02 118.38 199. A(C 63,C 62,H 67) 121.44 -0.000011 -0.01 121.43 200. A(C 61,C 62,H 67) 120.05 -0.000012 0.01 120.06 201. A(C 61,C 62,C 63) 118.51 0.000023 -0.00 118.51 202. A(C 62,C 63,H 68) 119.46 0.000002 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 0.000003 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 -0.000005 0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000005 -0.00 120.04 206. A(C 70,C 69,H 75) 120.12 0.000003 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000008 0.00 119.84 208. A(C 69,C 70,C 71) 120.24 0.000004 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000004 0.00 119.56 210. A(C 69,C 70,H 76) 120.21 -0.000000 -0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000004 0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000002 -0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000002 0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000005 -0.00 121.99 215. A(O 44,C 72,C 73) 122.19 0.000002 0.00 122.19 216. A(O 44,C 72,C 71) 115.81 0.000003 -0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000003 0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000001 -0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000002 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000003 -0.00 120.67 221. A(C 73,C 74,H 79) 119.22 -0.000004 0.00 119.22 222. A(C 69,C 74,H 79) 120.11 0.000000 -0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.78 -0.000025 0.20 -6.58 224. D(Au 28,C 1,C 0,C 13) 179.62 0.000049 -0.06 179.56 225. D(C 4,C 1,C 0,C 13) 1.00 -0.000020 -0.16 0.85 226. D(C 4,C 1,C 0,C 9) 174.61 -0.000095 0.10 174.71 227. D(C 5,C 4,C 1,Au 28) 31.01 -0.000000 -0.01 31.00 0.28 228. D(H 21,C 4,C 1,Au 28) 177.91 0.000016 -0.19 177.72 229. D(C 5,C 4,C 1,C 0) -150.28 0.000068 0.08 -150.20 0.34 230. D(H 21,C 4,C 1,C 0) -3.37 0.000084 -0.10 -3.48 231. D(H 6,C 5,C 4,C 1) 83.32 0.000025 -0.17 83.15 232. D(H 7,C 5,C 4,H 21) 177.58 -0.000015 0.01 177.59 233. D(H 7,C 5,C 4,C 1) -33.90 0.000005 -0.17 -34.07 234. D(H 6,C 5,C 4,H 21) -65.19 0.000005 0.01 -65.19 235. D(C 18,C 5,C 4,C 1) -154.82 0.000020 -0.16 -154.98 236. D(H 10,C 9,C 0,C 13) 58.25 -0.000030 0.07 58.32 237. D(H 10,C 9,C 0,C 1) -116.10 0.000034 -0.16 -116.26 238. D(H 11,C 9,C 0,C 13) -58.01 0.000030 0.04 -57.97 239. D(H 11,C 9,C 0,C 1) 127.64 0.000094 -0.19 127.46 240. D(H 12,C 9,C 0,C 1) 4.82 -0.000002 -0.12 4.70 241. D(H 16,C 13,C 0,C 1) 91.85 -0.000029 0.49 92.33 242. D(H 14,C 13,C 0,C 9) 156.89 0.000018 0.25 157.14 243. D(H 15,C 13,C 0,C 9) 34.47 0.000027 0.24 34.70 244. D(H 14,C 13,C 0,C 1) -29.04 -0.000040 0.47 -28.57 245. D(H 15,C 13,C 0,C 1) -151.46 -0.000031 0.46 -151.00 246. D(H 20,C 17,C 3,C 22) 139.42 0.000022 -0.24 139.18 247. D(C 18,C 17,C 3,C 22) -101.67 0.000010 -0.23 -101.90 248. D(C 18,C 17,C 3,H 24) 97.98 0.000038 -0.18 97.79 249. D(H 19,C 17,C 3,H 24) -139.67 0.000041 -0.20 -139.87 250. D(H 19,C 17,C 3,C 22) 20.68 0.000013 -0.24 20.44 251. D(C 17,C 18,C 5,H 6) 173.48 0.000001 -0.05 173.43 252. D(C 17,C 18,C 5,H 7) -68.18 0.000020 -0.04 -68.22 253. D(C 17,C 18,C 5,C 4) 53.70 0.000027 -0.06 53.64 254. D(C 30,C 18,C 5,H 7) 51.42 0.000005 -0.03 51.39 255. D(C 30,C 18,C 17,H 20) -28.06 0.000004 0.17 -27.90 256. D(C 30,C 18,C 5,C 4) 173.30 0.000012 -0.04 173.25 257. D(C 30,C 18,C 17,C 3) -146.38 0.000036 0.16 -146.22 258. D(C 30,C 18,C 17,H 19) 90.66 0.000005 0.17 90.82 259. D(C 5,C 18,C 17,H 20) 92.42 0.000029 0.18 92.60 260. D(C 5,C 18,C 17,H 19) -148.86 0.000029 0.18 -148.68 261. D(C 5,C 18,C 17,C 3) -25.89 0.000060 0.17 -25.72 262. D(C 30,C 18,C 5,H 6) -66.92 -0.000014 -0.04 -66.96 263. D(H 27,C 22,C 3,H 24) 172.34 0.000031 -0.02 172.32 264. D(H 27,C 22,C 3,C 17) 12.56 0.000060 0.03 12.59 265. D(C 23,C 22,C 3,H 24) -12.65 0.000085 -0.02 -12.66 266. D(C 23,C 22,C 3,C 17) -172.42 0.000114 0.03 -172.40 267. D(H 26,C 23,C 22,H 27) 2.40 0.000001 0.04 2.44 268. D(H 26,C 23,C 22,C 3) -172.59 -0.000053 0.05 -172.54 269. D(C 2,C 23,C 22,H 27) 177.81 0.000061 0.07 177.88 270. D(C 2,C 23,C 22,C 3) 2.82 0.000006 0.07 2.90 271. D(H 26,C 23,C 2,H 25) -176.51 0.000010 -0.05 -176.56 272. D(H 26,C 23,C 2,H 8) 0.15 -0.000071 0.14 0.29 273. D(C 22,C 23,C 2,H 25) 8.19 -0.000050 -0.08 8.12 274. D(C 22,C 23,C 2,H 8) -175.15 -0.000131 0.12 -175.03 275. D(P 29,Au 28,C 1,C 4) 32.04 -0.000116 -2.92 29.12 276. D(P 29,Au 28,C 1,C 0) -146.58 -0.000185 -3.02 -149.61 277. D(O 46,P 29,Au 28,C 1) -73.36 -0.000112 3.04 -70.33 278. D(O 45,P 29,Au 28,C 1) 42.81 -0.000132 3.02 45.83 279. D(O 44,P 29,Au 28,C 1) 161.97 -0.000090 3.06 165.03 280. D(O 34,C 30,C 18,C 17) -70.29 -0.000024 0.01 -70.28 281. D(O 34,C 30,C 18,C 5) 172.75 0.000024 0.01 172.76 282. D(O 32,C 30,C 18,C 31) -131.11 -0.000009 0.00 -131.11 283. D(O 32,C 30,C 18,C 17) 107.01 -0.000027 -0.00 107.01 284. D(O 32,C 30,C 18,C 5) -9.95 0.000021 -0.01 -9.95 285. D(O 33,C 31,C 18,C 5) 104.11 -0.000038 -0.13 103.99 286. D(O 35,C 31,C 18,C 17) 171.15 0.000030 -0.09 171.06 287. D(O 35,C 31,C 18,C 5) -72.94 -0.000028 -0.11 -73.05 288. D(O 33,C 31,C 18,C 30) -133.41 0.000021 -0.12 -133.53 289. D(O 33,C 31,C 18,C 17) -11.80 0.000020 -0.11 -11.90 290. D(C 36,O 34,C 30,C 18) 178.54 0.000002 -0.02 178.52 291. D(C 36,O 34,C 30,O 32) 1.23 0.000005 -0.01 1.22 292. D(C 40,O 35,C 31,O 33) 1.29 0.000006 -0.01 1.29 293. D(C 40,O 35,C 31,C 18) 178.37 -0.000005 -0.02 178.34 294. D(H 39,C 36,O 34,C 30) -60.17 0.000001 -0.01 -60.19 295. D(H 38,C 36,O 34,C 30) 60.58 0.000002 -0.01 60.57 296. D(H 37,C 36,O 34,C 30) -179.83 0.000000 -0.01 -179.84 297. D(H 43,C 40,O 35,C 31) -179.64 0.000000 -0.08 -179.72 298. D(H 42,C 40,O 35,C 31) -60.00 -0.000001 -0.08 -60.07 299. D(H 41,C 40,O 35,C 31) 60.80 -0.000000 -0.08 60.72 300. D(C 72,O 44,P 29,O 46) 31.90 0.000001 -0.03 31.87 301. D(C 72,O 44,P 29,O 45) -72.92 0.000068 -0.03 -72.95 302. D(C 72,O 44,P 29,Au 28) 161.00 -0.000031 -0.06 160.94 303. D(C 50,O 45,P 29,O 46) 91.53 -0.000012 0.28 91.82 304. D(C 50,O 45,P 29,O 44) -158.93 -0.000035 0.28 -158.65 305. D(C 50,O 45,P 29,Au 28) -32.84 0.000004 0.32 -32.52 306. D(C 61,O 46,P 29,O 45) -160.12 -0.000093 -0.06 -160.18 307. D(C 61,O 46,P 29,O 44) 93.54 -0.000048 -0.07 93.47 308. D(C 61,O 46,P 29,Au 28) -35.66 -0.000030 -0.06 -35.72 309. D(H 54,C 48,C 47,H 53) -0.01 -0.000003 0.01 -0.00 310. D(H 54,C 48,C 47,C 52) 179.00 -0.000003 -0.02 178.98 311. D(C 49,C 48,C 47,H 53) -179.37 -0.000008 0.02 -179.35 312. D(C 49,C 48,C 47,C 52) -0.36 -0.000008 -0.00 -0.37 313. D(H 55,C 49,C 48,H 54) -0.30 -0.000003 -0.04 -0.34 314. D(H 55,C 49,C 48,C 47) 179.06 0.000002 -0.05 179.01 315. D(C 50,C 49,C 48,H 54) -179.34 0.000005 -0.03 -179.36 316. D(C 50,C 49,C 48,C 47) 0.02 0.000010 -0.04 -0.01 317. D(C 51,C 50,C 49,H 55) -178.69 0.000008 0.06 -178.63 318. D(C 51,C 50,C 49,C 48) 0.37 0.000000 0.05 0.41 319. D(O 45,C 50,C 49,H 55) -0.37 -0.000004 0.09 -0.27 320. D(O 45,C 50,C 49,C 48) 178.69 -0.000012 0.08 178.77 321. D(C 51,C 50,O 45,P 29) -78.31 0.000058 0.12 -78.19 322. D(C 49,C 50,O 45,P 29) 103.33 0.000069 0.09 103.42 323. D(H 56,C 51,C 50,C 49) 178.34 -0.000003 -0.03 178.31 324. D(H 56,C 51,C 50,O 45) 0.04 0.000008 -0.07 -0.02 325. D(C 52,C 51,C 50,C 49) -0.41 -0.000012 -0.01 -0.42 326. D(C 52,C 51,C 50,O 45) -178.70 -0.000001 -0.05 -178.75 327. D(H 57,C 52,C 51,H 56) 0.37 0.000007 -0.03 0.34 328. D(H 57,C 52,C 51,C 50) 179.10 0.000016 -0.05 179.04 329. D(C 47,C 52,C 51,H 56) -178.67 0.000005 -0.01 -178.68 330. D(C 47,C 52,C 51,C 50) 0.05 0.000014 -0.03 0.03 331. D(H 57,C 52,C 47,H 53) 0.29 -0.000006 0.04 0.33 332. D(H 57,C 52,C 47,C 48) -178.71 -0.000006 0.06 -178.65 333. D(C 51,C 52,C 47,H 53) 179.33 -0.000004 0.02 179.34 334. D(C 51,C 52,C 47,C 48) 0.32 -0.000004 0.04 0.36 335. D(H 65,C 59,C 58,H 64) 0.02 0.000003 -0.00 0.01 336. D(H 65,C 59,C 58,C 63) 179.55 0.000003 -0.01 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000000 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 -0.000000 -0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.40 -0.000001 0.02 -0.38 340. D(H 66,C 60,C 59,C 58) 179.45 0.000003 0.02 179.47 341. D(C 61,C 60,C 59,H 65) -179.98 -0.000003 0.01 -179.97 342. D(C 61,C 60,C 59,C 58) -0.13 0.000001 0.01 -0.12 343. D(C 62,C 61,C 60,H 66) -179.02 -0.000003 -0.02 -179.04 344. D(C 62,C 61,C 60,C 59) 0.56 -0.000002 -0.00 0.55 345. D(O 46,C 61,C 60,H 66) -0.01 -0.000007 -0.03 -0.04 346. D(O 46,C 61,C 60,C 59) 179.57 -0.000005 -0.02 179.55 347. D(C 62,C 61,O 46,P 29) -82.66 -0.000018 0.29 -82.37 348. D(C 60,C 61,O 46,P 29) 98.30 -0.000015 0.30 98.61 349. D(C 63,C 62,C 61,O 46) -179.54 0.000004 0.01 -179.53 350. D(H 67,C 62,C 61,C 60) 178.65 -0.000001 -0.01 178.64 351. D(H 67,C 62,C 61,O 46) -0.36 0.000001 0.01 -0.35 352. D(C 63,C 62,C 61,C 60) -0.54 0.000001 -0.00 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 0.000002 0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000000 -0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.08 0.000001 0.01 -179.07 356. D(C 58,C 63,C 62,C 61) 0.09 -0.000001 0.01 0.10 357. D(H 68,C 63,C 58,H 64) 0.11 0.000000 0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.42 -0.000000 0.00 -179.42 359. D(C 62,C 63,C 58,H 64) 179.85 0.000001 -0.01 179.84 360. D(C 62,C 63,C 58,C 59) 0.32 0.000000 -0.01 0.31 361. D(H 76,C 70,C 69,H 75) 0.06 -0.000001 0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.66 -0.000000 0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.95 -0.000004 0.01 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000003 0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.14 0.000000 0.01 0.15 366. D(H 77,C 71,C 70,C 69) -179.85 0.000003 0.00 -179.84 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000001 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.02 0.000001 -0.01 -0.03 369. D(C 73,C 72,C 71,H 77) 179.34 -0.000001 -0.01 179.33 370. D(C 73,C 72,C 71,C 70) -0.49 0.000001 0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.48 0.000007 -0.02 0.47 372. D(O 44,C 72,C 71,C 70) -179.34 0.000009 -0.01 -179.35 373. D(C 73,C 72,O 44,P 29) 39.13 0.000004 -0.19 38.94 374. D(C 71,C 72,O 44,P 29) -142.02 -0.000004 -0.18 -142.20 375. D(H 78,C 73,C 72,C 71) -179.01 0.000002 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.23 -0.000006 0.01 -0.22 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000002 0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.46 -0.000010 0.01 179.47 379. D(H 79,C 74,C 73,H 78) -0.41 -0.000002 0.00 -0.41 380. D(H 79,C 74,C 73,C 72) 179.91 0.000001 -0.00 179.90 381. D(C 69,C 74,C 73,H 78) 179.32 -0.000003 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 0.000000 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.12 0.000002 -0.00 -0.12 384. D(H 79,C 74,C 69,C 70) 179.60 0.000001 0.00 179.60 385. D(C 73,C 74,C 69,H 75) -179.85 0.000003 -0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 0.000002 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.055 %) Internal coordinates : 0.000 s ( 0.107 %) B/P matrices and projection : 0.038 s (44.455 %) Hessian update/contruction : 0.016 s (18.562 %) Making the step : 0.025 s (28.871 %) Converting the step to Cartesian: 0.003 s ( 3.870 %) Storing new data : 0.000 s ( 0.096 %) Checking convergence : 0.000 s ( 0.229 %) Final printing : 0.003 s ( 3.755 %) Total time : 0.085 s Time for energy+gradient : 1.893 s Time for complete geometry iter : 2.264 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.574986 -0.633692 -3.590423 C -0.360657 -0.640616 -2.237624 C 2.436493 -0.332589 -3.384538 C 1.801659 -1.995818 -1.003284 C -0.193916 -1.904283 -1.587409 C -0.602776 -2.113512 -0.152953 H -1.675376 -2.326789 -0.133212 H -0.443514 -1.207456 0.433308 H 2.578391 0.221900 -4.303088 C -0.874588 0.635379 -4.323361 H -1.880733 0.577669 -4.749790 H -0.194329 0.756718 -5.170045 H -0.816262 1.512149 -3.681748 C -0.670288 -1.853556 -4.466582 H -0.105245 -2.711923 -4.112274 H -0.336019 -1.617723 -5.476751 H -1.720069 -2.153621 -4.545858 C 1.691637 -2.897779 0.207054 C 0.208686 -3.258557 0.454933 H 2.283785 -3.801819 0.081898 H 2.076713 -2.355200 1.071446 H -0.302335 -2.804088 -2.187512 C 2.203392 -2.471227 -2.227212 C 2.483560 -1.676022 -3.382596 H 1.874046 -0.932564 -0.800281 H 2.307867 0.244067 -2.478799 H 2.669940 -2.206143 -4.308847 H 2.235878 -3.551499 -2.344259 Au -0.221869 1.066289 -1.061447 P 0.063411 2.840376 0.362811 C -0.053550 -3.395613 1.945872 C -0.150959 -4.561951 -0.253875 O -0.665105 -2.601529 2.614751 O 0.540089 -5.113723 -1.075115 O 0.538013 -4.489029 2.423144 O -1.360734 -4.976746 0.109107 C 0.393220 -4.718198 3.839711 H 0.934127 -5.636315 4.041156 H -0.659395 -4.825128 4.093031 H 0.819042 -3.886991 4.397806 C -1.833680 -6.184880 -0.522771 H -1.166124 -7.011571 -0.289555 H -1.881460 -6.048171 -1.601057 H -2.821754 -6.357847 -0.110721 O -0.414363 4.243482 -0.196744 O 1.582766 3.139059 0.793621 O -0.616340 2.672260 1.807027 C 4.257902 -0.028403 1.120974 C 4.286188 0.801729 0.005940 C 3.387136 1.853267 -0.106149 C 2.467203 2.056804 0.908985 C 2.425989 1.248428 2.031364 C 3.332352 0.198746 2.130525 H 4.967673 -0.840840 1.209403 H 5.017351 0.637569 -0.775396 H 3.398137 2.523794 -0.956103 H 1.710858 1.454543 2.817372 H 3.320341 -0.431341 3.011229 C -4.237779 0.646231 2.078841 C -3.047266 -0.013855 2.355286 C -1.838000 0.660062 2.262752 C -1.846846 1.991940 1.889516 C -3.018780 2.672595 1.617839 C -4.222160 1.985545 1.714646 H -5.179485 0.118530 2.154617 H -3.048283 -1.055999 2.647253 H -0.904818 0.158009 2.484204 H -2.987265 3.721307 1.349764 H -5.149330 2.504152 1.508027 C -1.408154 7.760743 1.777721 C -2.126988 7.332382 0.669899 C -1.782687 6.152714 0.027441 C -0.714939 5.416408 0.509267 C 0.023372 5.826966 1.604599 C -0.337578 7.008741 2.238672 H -1.679045 8.681011 2.278046 H -2.959867 7.917246 0.301864 H -2.325389 5.798678 -0.839162 H 0.864038 5.245212 1.955796 H 0.229833 7.341907 3.098025 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.086565 -1.197504 -6.784916 1 C 6.0000 0 12.011 -0.681543 -1.210588 -4.228496 2 C 6.0000 0 12.011 4.604304 -0.628503 -6.395850 3 C 6.0000 0 12.011 3.404642 -3.771550 -1.895932 4 C 6.0000 0 12.011 -0.366448 -3.598574 -2.999769 5 C 6.0000 0 12.011 -1.139082 -3.993958 -0.289039 6 H 1.0000 0 1.008 -3.166002 -4.396994 -0.251735 7 H 1.0000 0 1.008 -0.838119 -2.281761 0.818834 8 H 1.0000 0 1.008 4.872453 0.419330 -8.131658 9 C 6.0000 0 12.011 -1.652731 1.200691 -8.169968 10 H 1.0000 0 1.008 -3.554070 1.091636 -8.975802 11 H 1.0000 0 1.008 -0.367229 1.429989 -9.769970 12 H 1.0000 0 1.008 -1.542513 2.857547 -6.957496 13 C 6.0000 0 12.011 -1.266661 -3.502712 -8.440616 14 H 1.0000 0 1.008 -0.198884 -5.124791 -7.771071 15 H 1.0000 0 1.008 -0.634984 -3.057053 -10.349560 16 H 1.0000 0 1.008 -3.250458 -4.069754 -8.590427 17 C 6.0000 0 12.011 3.196731 -5.476009 0.391276 18 C 6.0000 0 12.011 0.394359 -6.157780 0.859698 19 H 1.0000 0 1.008 4.315728 -7.184397 0.154764 20 H 1.0000 0 1.008 3.924418 -4.450684 2.024739 21 H 1.0000 0 1.008 -0.571331 -5.298958 -4.133799 22 C 6.0000 0 12.011 4.163807 -4.669942 -4.208821 23 C 6.0000 0 12.011 4.693248 -3.167222 -6.392180 24 H 1.0000 0 1.008 3.541433 -1.762291 -1.512312 25 H 1.0000 0 1.008 4.361236 0.461219 -4.684252 26 H 1.0000 0 1.008 5.045455 -4.169006 -8.142541 27 H 1.0000 0 1.008 4.225196 -6.711361 -4.430008 28 Au 79.0000 0 196.966 -0.419272 2.014994 -2.005844 29 P 15.0000 0 30.974 0.119830 5.367533 0.685614 30 C 6.0000 0 12.011 -0.101194 -6.416778 3.677165 31 C 6.0000 0 12.011 -0.285272 -8.620838 -0.479755 32 O 8.0000 0 15.999 -1.256866 -4.916177 4.941164 33 O 8.0000 0 15.999 1.020621 -9.663537 -2.031673 34 O 8.0000 0 15.999 1.016697 -8.483036 4.579079 35 O 8.0000 0 15.999 -2.571414 -9.404688 0.206183 36 C 6.0000 0 12.011 0.743078 -8.916101 7.256001 37 H 1.0000 0 1.008 1.765243 -10.651092 7.636678 38 H 1.0000 0 1.008 -1.246076 -9.118170 7.734708 39 H 1.0000 0 1.008 1.547765 -7.345349 8.310649 40 C 6.0000 0 12.011 -3.465153 -11.687729 -0.987894 41 H 1.0000 0 1.008 -2.203655 -13.249948 -0.547180 42 H 1.0000 0 1.008 -3.555444 -11.429386 -3.025558 43 H 1.0000 0 1.008 -5.332343 -12.014590 -0.209233 44 O 8.0000 0 15.999 -0.783033 8.019020 -0.371793 45 O 8.0000 0 15.999 2.990995 5.931961 1.499727 46 O 8.0000 0 15.999 -1.164714 5.049839 3.414786 47 C 6.0000 0 12.011 8.046269 -0.053675 2.118335 48 C 6.0000 0 12.011 8.099722 1.515049 0.011225 49 C 6.0000 0 12.011 6.400759 3.502168 -0.200593 50 C 6.0000 0 12.011 4.662338 3.886797 1.717733 51 C 6.0000 0 12.011 4.584456 2.359186 3.838721 52 C 6.0000 0 12.011 6.297233 0.375575 4.026108 53 H 1.0000 0 1.008 9.387542 -1.588957 2.285440 54 H 1.0000 0 1.008 9.481419 1.204831 -1.465286 55 H 1.0000 0 1.008 6.421548 4.769279 -1.806772 56 H 1.0000 0 1.008 3.233054 2.748688 5.324062 57 H 1.0000 0 1.008 6.274534 -0.815116 5.690398 58 C 6.0000 0 12.011 -8.008242 1.221199 3.928439 59 C 6.0000 0 12.011 -5.758498 -0.026182 4.450845 60 C 6.0000 0 12.011 -3.473316 1.247336 4.275981 61 C 6.0000 0 12.011 -3.490033 3.764222 3.570668 62 C 6.0000 0 12.011 -5.704667 5.050472 3.057273 63 C 6.0000 0 12.011 -7.978726 3.752137 3.240211 64 H 1.0000 0 1.008 -9.787808 0.223989 4.071636 65 H 1.0000 0 1.008 -5.760419 -1.995549 5.002583 66 H 1.0000 0 1.008 -1.709859 0.298594 4.694464 67 H 1.0000 0 1.008 -5.645113 7.032251 2.550685 68 H 1.0000 0 1.008 -9.730823 4.732162 2.849759 69 C 6.0000 0 12.011 -2.661025 14.665679 3.359407 70 C 6.0000 0 12.011 -4.019425 13.856194 1.265925 71 C 6.0000 0 12.011 -3.368791 11.626944 0.051855 72 C 6.0000 0 12.011 -1.351039 10.235528 0.962375 73 C 6.0000 0 12.011 0.044167 11.011369 3.032252 74 C 6.0000 0 12.011 -0.637929 13.244601 4.230477 75 H 1.0000 0 1.008 -3.172936 16.404734 4.304884 76 H 1.0000 0 1.008 -5.593338 14.961426 0.570439 77 H 1.0000 0 1.008 -4.394349 10.957913 -1.585787 78 H 1.0000 0 1.008 1.632795 9.912014 3.695918 79 H 1.0000 0 1.008 0.434322 13.874193 5.854419 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369689951775 0.00000000 0.00000000 C 1 2 0 3.033488730118 77.18073126 0.00000000 C 2 1 3 2.834745116581 123.49337616 319.34631318 C 2 1 3 1.430887050470 118.13226658 266.95009645 C 5 2 1 1.506189939261 121.58869615 209.79877818 H 6 5 2 1.093776651419 108.08775783 83.15552378 H 6 5 2 1.090873365780 110.90502158 325.93365902 H 3 1 2 1.082279080419 97.08894057 208.82764555 C 1 2 3 1.495827267743 121.30381616 267.75744122 H 10 1 2 1.094303576291 109.29020131 243.73788660 H 10 1 2 1.092862640980 110.43461375 127.45789458 H 10 1 2 1.088023057277 112.58124593 4.70571627 C 1 2 3 1.504926437982 125.50867115 93.89865308 H 14 1 2 1.087015209716 114.67035728 331.43652536 H 14 1 2 1.089860211675 110.16962029 209.00360685 H 14 1 2 1.094697771779 108.97023759 92.33662979 C 4 2 1 1.513458504341 125.28759619 227.17779624 C 6 5 2 1.529419350294 109.78603019 205.02279210 H 18 4 2 1.087929888980 111.32506165 136.57799636 H 18 4 2 1.090801329836 108.15710607 255.32305894 H 5 2 1 1.086980685104 117.94117282 356.52545836 C 4 2 1 1.373099739728 90.03244415 357.49098030 C 3 1 2 1.344258335530 86.31096724 88.45514248 H 4 2 1 1.084877875858 70.35656589 118.58647887 H 3 1 2 1.081406116624 89.52415862 325.93879698 H 24 3 1 1.083377481176 119.59134139 96.34909385 H 23 4 2 1.087080390450 116.66534132 239.71006076 Au 2 1 3 2.077541273289 124.43409511 85.66185648 P 29 2 1 2.292876005976 174.67289337 210.39521998 C 19 6 5 1.520016918116 111.45871196 173.25471591 C 19 6 5 1.526627140786 109.24879078 294.70106694 O 31 19 6 1.204976693682 124.93287254 350.04635966 O 32 19 6 1.206828704196 124.84835544 103.98700043 O 31 19 6 1.331651176065 110.42290886 172.76284150 O 32 19 6 1.329422919210 110.73190837 286.94892091 C 35 31 19 1.442270354254 115.96925982 178.51715205 H 37 35 31 1.084481633891 105.47921536 180.15971917 H 37 35 31 1.087935482530 109.96499909 60.57228371 H 37 35 31 1.087979642516 110.06811392 299.81433505 C 36 32 19 1.443099050015 116.09691580 178.34114025 H 41 36 32 1.087859505548 109.95094512 60.71887850 H 41 36 32 1.087966839358 110.06966592 299.92510301 H 41 36 32 1.084432260178 105.41245611 180.28490306 O 30 29 2 1.584322878485 115.36172948 165.02680929 O 30 29 2 1.607248805372 115.33450594 45.82656510 O 30 29 2 1.605018074532 115.16301383 289.67336868 C 21 18 4 3.189674873917 128.06553585 332.59860045 C 48 21 18 1.390403751471 115.91196549 31.96684020 C 49 48 21 1.388017260876 120.25802841 81.73064609 C 50 49 48 1.384991705305 118.84045633 0.00000000 C 51 50 49 1.383800773127 121.89875146 0.41358688 C 48 21 18 1.388319756108 71.01972204 146.77699237 H 48 21 18 1.082426520868 84.38438949 271.22777098 H 49 48 21 1.082604748542 120.13170812 261.07754280 H 50 49 48 1.082657359240 121.73644011 179.00858156 H 52 51 50 1.082453452574 119.82802724 178.30889743 H 53 48 21 1.082955668419 120.23633528 71.76836207 C 47 30 29 4.158545267433 118.59800064 324.65874378 C 59 47 30 1.389048986231 59.87775640 98.02988450 C 60 59 47 1.387461990424 120.19237103 359.88558774 C 61 60 59 1.383215229585 118.69283392 359.87813622 C 62 61 60 1.382218407772 122.18254029 0.55057964 C 59 47 30 1.388036649951 60.19531942 277.84665028 H 59 47 30 1.082136464048 179.72932549 164.01107999 H 60 59 47 1.082271122362 120.69528347 179.72899763 H 61 60 59 1.082554844298 120.82403375 179.46557922 H 63 62 61 1.082891466434 120.05795009 178.64061502 H 64 59 47 1.082260699935 120.18676259 180.40086786 C 45 30 29 4.154185480245 130.85224771 159.54578526 C 70 45 30 1.388339682576 58.89326966 219.09267984 C 71 70 45 1.386691262589 120.23943631 0.24079811 C 72 71 70 1.383614370961 118.88029765 359.97095497 C 73 72 71 1.383261725567 121.98521309 359.51565030 C 70 45 30 1.387125183249 60.94166084 39.18000982 H 70 45 30 1.081942995595 178.99951778 209.88641000 H 71 70 45 1.082221192441 120.20458158 180.25203751 H 72 71 70 1.082066423010 121.65881508 180.15916033 H 74 73 72 1.080969795213 120.83869804 180.98837353 H 75 70 45 1.082331798089 120.10448716 179.68867432 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588338897238 0.00000000 0.00000000 C 1 2 0 5.732462930260 77.18073126 0.00000000 C 2 1 3 5.356891929809 123.49337616 319.34631318 C 2 1 3 2.703984653963 118.13226658 266.95009645 C 5 2 1 2.846286490871 121.58869615 209.79877818 H 6 5 2 2.066938322860 108.08775783 83.15552378 H 6 5 2 2.061451908113 110.90502158 325.93365902 H 3 1 2 2.045211062464 97.08894057 208.82764555 C 1 2 3 2.826703879686 121.30381616 267.75744122 H 10 1 2 2.067934066560 109.29020131 243.73788660 H 10 1 2 2.065211093446 110.43461375 127.45789458 H 10 1 2 2.056065605645 112.58124593 4.70571627 C 1 2 3 2.843898819483 125.50867115 93.89865308 H 14 1 2 2.054161049770 114.67035728 331.43652536 H 14 1 2 2.059537324324 110.16962029 209.00360685 H 14 1 2 2.068678988075 108.97023759 92.33662979 C 4 2 1 2.860022088259 125.28759619 227.17779624 C 6 5 2 2.890183715976 109.78603019 205.02279210 H 18 4 2 2.055889543080 111.32506165 136.57799636 H 18 4 2 2.061315779906 108.15710607 255.32305894 H 5 2 1 2.054095807709 117.94117282 356.52545836 C 4 2 1 2.594782462645 90.03244415 357.49098030 C 3 1 2 2.540280107393 86.31096724 88.45514248 H 4 2 1 2.050122074123 70.35656589 118.58647887 H 3 1 2 2.043561399966 89.52415862 325.93879698 H 24 3 1 2.047286739079 119.59134139 96.34909385 H 23 4 2 2.054284223506 116.66534132 239.71006076 Au 2 1 3 3.925984038434 124.43409511 85.66185648 P 29 2 1 4.332907710333 174.67289337 210.39521998 C 19 6 5 2.872415694166 111.45871196 173.25471591 C 19 6 5 2.884907204697 109.24879078 294.70106694 O 31 19 6 2.277075948816 124.93287254 350.04635966 O 32 19 6 2.280575741485 124.84835544 103.98700043 O 31 19 6 2.516456028677 110.42290886 172.76284150 O 32 19 6 2.512245233466 110.73190837 286.94892091 C 35 31 19 2.725495980615 115.96925982 178.51715205 H 37 35 31 2.049373285322 105.47921536 180.15971917 H 37 35 31 2.055900113357 109.96499909 60.57228371 H 37 35 31 2.055983563636 110.06811392 299.81433505 C 36 32 19 2.727061988651 116.09691580 178.34114025 H 41 36 32 2.055756537669 109.95094512 60.71887850 H 41 36 32 2.055959369175 110.06966592 299.92510301 H 41 36 32 2.049279982526 105.41245611 180.28490306 O 30 29 2 2.993936348043 115.36172948 165.02680929 O 30 29 2 3.037260071225 115.33450594 45.82656510 O 30 29 2 3.033044600859 115.16301383 289.67336868 C 21 18 4 6.027611967954 128.06553585 332.59860045 C 48 21 18 2.627482305857 115.91196549 31.96684020 C 49 48 21 2.622972492212 120.25802841 81.73064609 C 50 49 48 2.617255020780 118.84045633 0.00000000 C 51 50 49 2.615004485119 121.89875146 0.41358688 C 48 21 18 2.623544125356 71.01972204 146.77699237 H 48 21 18 2.045489684534 84.38438949 271.22777098 H 49 48 21 2.045826486026 120.13170812 261.07754280 H 50 49 48 2.045925905838 121.73644011 179.00858156 H 52 51 50 2.045540578082 119.82802724 178.30889743 H 53 48 21 2.046489628489 120.23633528 71.76836207 C 47 30 29 7.858511670963 118.59800064 324.65874378 C 59 47 30 2.624922170578 59.87775640 98.02988450 C 60 59 47 2.621923183127 120.19237103 359.88558774 C 61 60 59 2.613897968184 118.69283392 359.87813622 C 62 61 60 2.612014247954 122.18254029 0.55057964 C 59 47 30 2.623009132252 60.19531942 277.84665028 H 59 47 30 2.044941556580 179.72932549 164.01107999 H 60 59 47 2.045196023916 120.69528347 179.72899763 H 61 60 59 2.045732180672 120.82403375 179.46557922 H 63 62 61 2.046368304320 120.05795009 178.64061502 H 64 59 47 2.045176328384 120.18676259 180.40086786 C 45 30 29 7.850272867176 130.85224771 159.54578526 C 70 45 30 2.623581780924 58.89326966 219.09267984 C 71 70 45 2.620466718594 120.23943631 0.24079811 C 72 71 70 2.614652236074 118.88029765 359.97095497 C 73 72 71 2.613985832856 121.98521309 359.51565030 C 70 45 30 2.621286709806 60.94166084 39.18000982 H 70 45 30 2.044575954188 178.99951778 209.88641000 H 71 70 45 2.045101670039 120.20458158 180.25203751 H 72 71 70 2.044809198201 121.65881508 180.15916033 H 74 73 72 2.042736871993 120.83869804 180.98837353 H 75 70 45 2.045310684422 120.10448716 179.68867432 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.961 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430580855 Eh Current gradient norm .... 0.000712002 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044880194 -0.000055597 0.000697834 0.000821523 0.001268570 WARNING! Eigenvalue 2 too small, replaced by -0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04488019 and components: 1. -0.02413657 2. 0.14823728 3. 0.04743397 4. -0.00825859 5. -0.00216599 6. -0.00768939 7. 0.03715823 8. -0.00193718 9. -0.01076364 10. 0.00034332 11. 0.00326810 12. 0.02746835 13. -0.00247452 14. 0.00371985 15. -0.00215977 16. 0.04933839 17. -0.04871973 18. -0.03275203 19. -0.00109854 20. -0.00116780 21. -0.00127791 22. 0.15423407 23. -0.16059999 24. 0.09444845 25. -0.00567509 26. -0.00597144 27. -0.00609375 28. -0.00146828 29. -0.00915166 30. 0.00633437 31. -0.00159224 32. -0.00068886 33. -0.00101491 34. 0.00191891 35. 0.00021010 36. -0.00381406 37. 0.00012758 38. 0.00000643 39. 0.00004082 40. 0.00000524 41. 0.00029301 42. 0.00006339 43. -0.00015269 44. -0.00017677 45. -0.00325184 46. -0.00076457 47. -0.00511677 48. -0.00042336 49. 0.00063572 50. 0.00153102 51. 0.00449932 52. -0.00034886 53. 0.00023383 54. 0.00001640 55. -0.00007663 56. -0.00006571 57. 0.00003690 58. 0.01704394 59. 0.00012916 60. -0.00024096 61. -0.03322800 62. -0.00004578 63. -0.00003414 64. -0.00202078 65. 0.00281178 66. -0.00007802 67. -0.00016872 68. 0.00035507 69. -0.00000210 70. -0.00080343 71. 0.00452818 72. -0.00115638 73. -0.00008325 74. -0.00003075 75. 0.00041507 76. 0.00053894 77. -0.00028856 78. 0.00254045 79. -0.00039482 80. 0.00082087 81. 0.00056054 82. -0.00473334 83. 0.00200688 84. -0.00001949 85. -0.00001260 86. 0.00046918 87. -0.00007490 88. -0.00457672 89. -0.00462671 90. -0.01476068 91. -0.02703483 92. -0.05199200 93. 0.08312351 94. -0.02081100 95. -0.00628852 96. -0.02406121 97. -0.08879451 98. -0.00822020 99. -0.01004502 100. -0.07798521 101. -0.03261673 102. -0.04311326 103. 0.07774758 104. 0.04267600 105. 0.00273353 106. -0.10679147 107. 0.00588890 108. -0.01911358 109. -0.02481923 110. -0.00617423 111. 0.00777623 112. -0.00053655 113. -0.00831477 114. 0.02879888 115. -0.01373968 116. -0.00416153 117. 0.00832829 118. -0.00633622 119. -0.00497478 120. 0.02184728 121. 0.01640103 122. 0.01507532 123. 0.00017549 124. 0.00448497 125. -0.06914543 126. 0.03426568 127. -0.01050944 128. 0.01609973 129. -0.11940698 130. 0.05852336 131. 0.04077604 132. 0.01266183 133. 0.03829799 134. -0.01612324 135. -0.02646806 136. 0.05013036 137. 0.02207876 138. -0.08036599 139. 0.00038162 140. 0.01220258 141. -0.00206187 142. 0.02428160 143. 0.00737770 144. -0.03537202 145. -0.00517768 146. 0.00013132 147. -0.00061116 148. 0.00065322 149. 0.00308709 150. 0.00255338 151. -0.00554404 152. 0.00063194 153. 0.00124976 154. -0.00025358 155. -0.00001519 156. 0.00002161 157. -0.00002280 158. 0.00009395 159. 0.00018030 160. -0.00013606 161. -0.00015122 162. -0.00032568 163. 0.00086356 164. -0.00025601 165. -0.00005032 166. 0.01001787 167. -0.01722624 168. -0.00680498 169. -0.00067320 170. 0.00084669 171. -0.00013881 172. -0.00030166 173. 0.00018233 174. 0.00013870 175. 0.00278439 176. -0.00259937 177. -0.00006585 178. -0.00044881 179. -0.00246429 180. 0.00309158 181. 0.00014290 182. -0.00029775 183. 0.00016420 184. 0.00048435 185. -0.00084111 186. 0.00038778 187. -0.00026453 188. -0.00046474 189. 0.00073009 190. -0.00130383 191. 0.00249185 192. -0.00118488 193. -0.00340768 194. 0.00298663 195. 0.00042127 196. 0.00122427 197. -0.00035165 198. -0.00084288 199. 0.00002437 200. 0.00104231 201. -0.00107078 202. 0.00005857 203. 0.00006836 204. -0.00012503 205. 0.00123287 206. 0.00001812 207. -0.00125572 208. 0.00088390 209. -0.00067972 210. -0.00020431 211. -0.00016687 212. 0.00062699 213. -0.00046592 214. -0.00002477 215. -0.00069308 216. 0.00063926 217. 0.00014063 218. -0.00026007 219. 0.00010745 220. 0.00044092 221. -0.00035923 222. -0.00008827 223. -0.01050908 224. 0.07652036 225. 0.01783852 226. -0.06919093 227. 0.28433837 228. -0.10205626 229. 0.33773930 230. -0.04865533 231. -0.19131115 232. 0.13886776 233. -0.23094638 234. 0.17850299 235. -0.15634163 236. -0.05526964 237. 0.02299881 238. -0.04592224 239. 0.03234620 240. 0.01796630 241. -0.02615447 242. 0.03713748 243. 0.05973932 244. -0.04373268 245. -0.02113084 246. -0.09396615 247. -0.12504361 248. 0.20188197 249. 0.20085502 250. -0.12607056 251. -0.08198621 252. -0.04957340 253. -0.13617384 254. -0.02933012 255. -0.04923450 256. -0.11593056 257. -0.02669441 258. -0.00909045 259. -0.03846474 260. 0.00167932 261. -0.01592464 262. -0.06174293 263. -0.16066722 264. 0.17777573 265. -0.19359589 266. 0.14484706 267. 0.04018223 268. 0.07763092 269. -0.01449401 270. 0.02295468 271. 0.16734410 272. -0.05246941 273. 0.22037703 274. 0.00056352 275. -0.01486581 276. -0.07743715 277. -0.02663944 278. -0.01899518 279. -0.04105519 280. -0.04056288 281. 0.04521228 282. 0.00960264 283. -0.03661616 284. 0.04915900 285. -0.06151563 286. 0.06419210 287. -0.06394664 288. -0.00747895 289. 0.06662312 290. 0.00601766 291. 0.00211456 292. -0.00238001 293. -0.00025241 294. 0.00059636 295. 0.00067373 296. 0.00037733 297. 0.00090296 298. 0.00041871 299. 0.00129558 300. 0.00404361 301. -0.01130157 302. 0.03104351 303. 0.00499167 304. 0.00851324 305. -0.01408607 306. -0.00088493 307. -0.01271677 308. -0.02280279 309. 0.00056359 310. 0.00289371 311. -0.00140810 312. 0.00092201 313. 0.00935506 314. 0.01131959 315. 0.00070669 316. 0.00267121 317. -0.01369649 318. -0.00529684 319. -0.00556828 320. 0.00283137 321. -0.03899707 322. -0.04697606 323. 0.00473997 324. -0.00359906 325. 0.00417585 326. -0.00416317 327. 0.00129243 328. 0.00186129 329. -0.00099995 330. -0.00043108 331. -0.00203901 332. -0.00438384 333. 0.00028512 334. -0.00205972 335. 0.00141319 336. 0.00154620 337. 0.00006828 338. 0.00020130 339. -0.00227943 340. -0.00094896 341. -0.00229831 342. -0.00096783 343. 0.00088900 344. 0.00093898 345. 0.00284153 346. 0.00289151 347. -0.00017110 348. -0.00208673 349. -0.00207602 350. -0.00037549 351. -0.00234070 352. -0.00011081 353. 0.00006493 354. -0.00019432 355. -0.00042746 356. -0.00068671 357. 0.00027691 358. 0.00014503 359. 0.00077284 360. 0.00064097 361. -0.00109791 362. 0.00006156 363. -0.00266099 364. -0.00150152 365. 0.00078440 366. 0.00233738 367. -0.00157747 368. -0.00002449 369. -0.00075949 370. 0.00155149 371. 0.00381759 372. 0.00612857 373. -0.00301070 374. -0.00758857 375. 0.00096161 376. -0.00389303 377. -0.00150182 378. -0.00635645 379. -0.00085522 380. 0.00160468 381. -0.00253057 382. -0.00007068 383. 0.00102339 384. -0.00013846 385. 0.00271434 386. 0.00155250 Lambda that maximizes along the TS mode: 0.00000024 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000244 step = -0.05009756 In cycle 2: lambdaN = 0.00000039 step = -0.00000283 In cycle 3: lambdaN = 0.00000039 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0501 fct2 99990.0501 fct3 0.0000 lambda1 -0.0501 lambda2 -99990.0501 Using lambda anyway Hessian diagonal increased by 0.0003 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04458019 and components: 1. -0.02413657 2. 0.14823728 3. 0.04743397 4. -0.00825859 5. -0.00216599 6. -0.00768939 7. 0.03715823 8. -0.00193718 9. -0.01076364 10. 0.00034332 11. 0.00326810 12. 0.02746835 13. -0.00247452 14. 0.00371985 15. -0.00215977 16. 0.04933839 17. -0.04871973 18. -0.03275203 19. -0.00109854 20. -0.00116780 21. -0.00127791 22. 0.15423407 23. -0.16059999 24. 0.09444845 25. -0.00567509 26. -0.00597144 27. -0.00609375 28. -0.00146828 29. -0.00915166 30. 0.00633437 31. -0.00159224 32. -0.00068886 33. -0.00101491 34. 0.00191891 35. 0.00021010 36. -0.00381406 37. 0.00012758 38. 0.00000643 39. 0.00004082 40. 0.00000524 41. 0.00029301 42. 0.00006339 43. -0.00015269 44. -0.00017677 45. -0.00325184 46. -0.00076457 47. -0.00511677 48. -0.00042336 49. 0.00063572 50. 0.00153102 51. 0.00449932 52. -0.00034886 53. 0.00023383 54. 0.00001640 55. -0.00007663 56. -0.00006571 57. 0.00003690 58. 0.01704394 59. 0.00012916 60. -0.00024096 61. -0.03322800 62. -0.00004578 63. -0.00003414 64. -0.00202078 65. 0.00281178 66. -0.00007802 67. -0.00016872 68. 0.00035507 69. -0.00000210 70. -0.00080343 71. 0.00452818 72. -0.00115638 73. -0.00008325 74. -0.00003075 75. 0.00041507 76. 0.00053894 77. -0.00028856 78. 0.00254045 79. -0.00039482 80. 0.00082087 81. 0.00056054 82. -0.00473334 83. 0.00200688 84. -0.00001949 85. -0.00001260 86. 0.00046918 87. -0.00007490 88. -0.00457672 89. -0.00462671 90. -0.01476068 91. -0.02703483 92. -0.05199200 93. 0.08312351 94. -0.02081100 95. -0.00628852 96. -0.02406121 97. -0.08879451 98. -0.00822020 99. -0.01004502 100. -0.07798521 101. -0.03261673 102. -0.04311326 103. 0.07774758 104. 0.04267600 105. 0.00273353 106. -0.10679147 107. 0.00588890 108. -0.01911358 109. -0.02481923 110. -0.00617423 111. 0.00777623 112. -0.00053655 113. -0.00831477 114. 0.02879888 115. -0.01373968 116. -0.00416153 117. 0.00832829 118. -0.00633622 119. -0.00497478 120. 0.02184728 121. 0.01640103 122. 0.01507532 123. 0.00017549 124. 0.00448497 125. -0.06914543 126. 0.03426568 127. -0.01050944 128. 0.01609973 129. -0.11940698 130. 0.05852336 131. 0.04077604 132. 0.01266183 133. 0.03829799 134. -0.01612324 135. -0.02646806 136. 0.05013036 137. 0.02207876 138. -0.08036599 139. 0.00038162 140. 0.01220258 141. -0.00206187 142. 0.02428160 143. 0.00737770 144. -0.03537202 145. -0.00517768 146. 0.00013132 147. -0.00061116 148. 0.00065322 149. 0.00308709 150. 0.00255338 151. -0.00554404 152. 0.00063194 153. 0.00124976 154. -0.00025358 155. -0.00001519 156. 0.00002161 157. -0.00002280 158. 0.00009395 159. 0.00018030 160. -0.00013606 161. -0.00015122 162. -0.00032568 163. 0.00086356 164. -0.00025601 165. -0.00005032 166. 0.01001787 167. -0.01722624 168. -0.00680498 169. -0.00067320 170. 0.00084669 171. -0.00013881 172. -0.00030166 173. 0.00018233 174. 0.00013870 175. 0.00278439 176. -0.00259937 177. -0.00006585 178. -0.00044881 179. -0.00246429 180. 0.00309158 181. 0.00014290 182. -0.00029775 183. 0.00016420 184. 0.00048435 185. -0.00084111 186. 0.00038778 187. -0.00026453 188. -0.00046474 189. 0.00073009 190. -0.00130383 191. 0.00249185 192. -0.00118488 193. -0.00340768 194. 0.00298663 195. 0.00042127 196. 0.00122427 197. -0.00035165 198. -0.00084288 199. 0.00002437 200. 0.00104231 201. -0.00107078 202. 0.00005857 203. 0.00006836 204. -0.00012503 205. 0.00123287 206. 0.00001812 207. -0.00125572 208. 0.00088390 209. -0.00067972 210. -0.00020431 211. -0.00016687 212. 0.00062699 213. -0.00046592 214. -0.00002477 215. -0.00069308 216. 0.00063926 217. 0.00014063 218. -0.00026007 219. 0.00010745 220. 0.00044092 221. -0.00035923 222. -0.00008827 223. -0.01050908 224. 0.07652036 225. 0.01783852 226. -0.06919093 227. 0.28433837 228. -0.10205626 229. 0.33773930 230. -0.04865533 231. -0.19131115 232. 0.13886776 233. -0.23094638 234. 0.17850299 235. -0.15634163 236. -0.05526964 237. 0.02299881 238. -0.04592224 239. 0.03234620 240. 0.01796630 241. -0.02615447 242. 0.03713748 243. 0.05973932 244. -0.04373268 245. -0.02113084 246. -0.09396615 247. -0.12504361 248. 0.20188197 249. 0.20085502 250. -0.12607056 251. -0.08198621 252. -0.04957340 253. -0.13617384 254. -0.02933012 255. -0.04923450 256. -0.11593056 257. -0.02669441 258. -0.00909045 259. -0.03846474 260. 0.00167932 261. -0.01592464 262. -0.06174293 263. -0.16066722 264. 0.17777573 265. -0.19359589 266. 0.14484706 267. 0.04018223 268. 0.07763092 269. -0.01449401 270. 0.02295468 271. 0.16734410 272. -0.05246941 273. 0.22037703 274. 0.00056352 275. -0.01486581 276. -0.07743715 277. -0.02663944 278. -0.01899518 279. -0.04105519 280. -0.04056288 281. 0.04521228 282. 0.00960264 283. -0.03661616 284. 0.04915900 285. -0.06151563 286. 0.06419210 287. -0.06394664 288. -0.00747895 289. 0.06662312 290. 0.00601766 291. 0.00211456 292. -0.00238001 293. -0.00025241 294. 0.00059636 295. 0.00067373 296. 0.00037733 297. 0.00090296 298. 0.00041871 299. 0.00129558 300. 0.00404361 301. -0.01130157 302. 0.03104351 303. 0.00499167 304. 0.00851324 305. -0.01408607 306. -0.00088493 307. -0.01271677 308. -0.02280279 309. 0.00056359 310. 0.00289371 311. -0.00140810 312. 0.00092201 313. 0.00935506 314. 0.01131959 315. 0.00070669 316. 0.00267121 317. -0.01369649 318. -0.00529684 319. -0.00556828 320. 0.00283137 321. -0.03899707 322. -0.04697606 323. 0.00473997 324. -0.00359906 325. 0.00417585 326. -0.00416317 327. 0.00129243 328. 0.00186129 329. -0.00099995 330. -0.00043108 331. -0.00203901 332. -0.00438384 333. 0.00028512 334. -0.00205972 335. 0.00141319 336. 0.00154620 337. 0.00006828 338. 0.00020130 339. -0.00227943 340. -0.00094896 341. -0.00229831 342. -0.00096783 343. 0.00088900 344. 0.00093898 345. 0.00284153 346. 0.00289151 347. -0.00017110 348. -0.00208673 349. -0.00207602 350. -0.00037549 351. -0.00234070 352. -0.00011081 353. 0.00006493 354. -0.00019432 355. -0.00042746 356. -0.00068671 357. 0.00027691 358. 0.00014503 359. 0.00077284 360. 0.00064097 361. -0.00109791 362. 0.00006156 363. -0.00266099 364. -0.00150152 365. 0.00078440 366. 0.00233738 367. -0.00157747 368. -0.00002449 369. -0.00075949 370. 0.00155149 371. 0.00381759 372. 0.00612857 373. -0.00301070 374. -0.00758857 375. 0.00096161 376. -0.00389303 377. -0.00150182 378. -0.00635645 379. -0.00085522 380. 0.00160468 381. -0.00253057 382. -0.00007068 383. 0.00102339 384. -0.00013846 385. 0.00271434 386. 0.00155250 Lambda that maximizes along the TS mode: 0.00000024 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000820 step = 0.00000820 In cycle 2: lambdaN = -0.00000820 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000820 The final length of the internal step .... 0.1251 Converting the step to Cartesian space: Initial RMS(Int)= 0.0063663649 Transforming coordinates: Iter 0: RMS(Cart)= 0.0204837831 RMS(Int)= 0.0062691657 done Storing new coordinates .... done The predicted energy change is .... -0.000006077 Previously predicted energy change .... -0.000003889 Actually observed energy change .... -0.000002143 Ratio of predicted to observed change .... 0.551188652 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000021433 0.0000050000 YES RMS gradient 0.0000329558 0.0001000000 YES MAX gradient 0.0002550932 0.0003000000 YES RMS step 0.0063663649 0.0020000000 NO MAX step 0.0524090582 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0247 Max(Angles) 0.09 Max(Dihed) 3.00 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3697 -0.000254 0.0011 1.3708 2. B(C 4,C 1) 1.4309 0.000106 -0.0011 1.4298 3. B(C 5,C 4) 1.5062 0.000029 -0.0001 1.5061 4. B(H 6,C 5) 1.0938 0.000005 -0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000002 0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000019 -0.0000 1.0823 7. B(C 9,C 0) 1.4958 -0.000095 0.0001 1.4960 8. B(H 10,C 9) 1.0943 -0.000007 0.0000 1.0943 9. B(H 11,H 8) 2.9539 0.000050 -0.0247 2.9292 10. B(H 11,C 9) 1.0929 0.000069 -0.0002 1.0927 11. B(H 12,C 9) 1.0880 0.000003 0.0000 1.0880 12. B(C 13,C 0) 1.5049 -0.000031 0.0002 1.5051 13. B(H 14,C 13) 1.0870 0.000008 -0.0000 1.0870 14. B(H 15,C 13) 1.0899 -0.000004 -0.0000 1.0898 15. B(H 16,C 13) 1.0947 0.000004 -0.0000 1.0947 16. B(C 17,C 3) 1.5135 -0.000059 -0.0001 1.5134 17. B(C 18,C 17) 1.5462 -0.000028 0.0001 1.5463 18. B(C 18,C 5) 1.5294 0.000003 0.0001 1.5295 19. B(H 19,C 17) 1.0879 -0.000003 0.0000 1.0880 20. B(H 20,C 17) 1.0908 -0.000007 0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000002 -0.0000 1.0869 22. B(C 22,C 3) 1.3731 -0.000092 0.0001 1.3732 23. B(C 23,C 22) 1.4303 0.000093 -0.0006 1.4297 24. B(C 23,C 2) 1.3443 -0.000255 0.0008 1.3450 25. B(H 24,C 3) 1.0849 0.000007 -0.0001 1.0848 26. B(H 25,C 2) 1.0814 -0.000031 0.0000 1.0814 27. B(H 26,C 23) 1.0834 -0.000003 0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000002 -0.0000 1.0870 29. B(Au 28,C 1) 2.0775 0.000021 -0.0000 2.0775 30. B(P 29,Au 28) 2.2929 0.000030 -0.0002 2.2927 31. B(C 30,C 18) 1.5200 -0.000008 0.0000 1.5200 32. B(C 31,C 18) 1.5266 0.000002 -0.0000 1.5266 33. B(O 32,C 30) 1.2050 0.000017 -0.0000 1.2050 34. B(O 33,C 31) 1.2068 0.000004 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000001 0.0000 1.3317 36. B(O 35,C 31) 1.3294 0.000001 0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000001 -0.0000 1.4422 38. B(H 37,C 36) 1.0845 0.000000 0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000002 0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000001 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000000 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000000 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000000 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000009 -0.0001 1.5843 46. B(O 45,P 29) 1.6072 0.000015 0.0000 1.6073 47. B(O 46,P 29) 1.6050 -0.000002 -0.0000 1.6050 48. B(C 48,C 47) 1.3904 0.000009 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000007 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000005 0.0000 1.3850 51. B(C 50,O 45) 1.4024 0.000004 0.0000 1.4024 52. B(C 51,C 50) 1.3838 -0.000006 0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000006 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000005 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 -0.000001 0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000002 0.0000 1.0827 58. B(H 55,H 25) 2.9503 -0.000029 0.0030 2.9533 59. B(H 56,C 51) 1.0825 -0.000001 -0.0000 1.0824 60. B(H 57,C 52) 1.0830 0.000002 -0.0000 1.0829 61. B(H 57,H 20) 3.0018 0.000001 -0.0022 2.9995 62. B(C 59,C 58) 1.3890 -0.000001 0.0000 1.3891 63. B(C 60,C 59) 1.3875 -0.000008 0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000005 -0.0000 1.3832 65. B(C 61,O 46) 1.4085 -0.000002 -0.0001 1.4084 66. B(C 62,C 61) 1.3822 0.000001 0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000001 -0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000005 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000000 -0.0000 1.0821 70. B(H 65,C 59) 1.0823 0.000005 0.0000 1.0823 71. B(H 66,O 32) 2.7730 -0.000004 -0.0100 2.7630 72. B(H 66,C 60) 1.0826 -0.000002 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000001 0.0000 1.0829 74. B(H 68,C 63) 1.0823 -0.000000 -0.0000 1.0823 75. B(C 70,C 69) 1.3883 -0.000000 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000005 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000003 -0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000008 0.0000 1.4016 79. B(C 73,C 72) 1.3833 0.000002 -0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000003 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000001 -0.0000 1.3871 82. B(H 75,H 7) 10.1347 0.000005 -0.0071 10.1276 83. B(H 75,C 69) 1.0819 0.000003 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 0.000001 -0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000001 0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000001 -0.0000 1.0810 87. B(H 79,C 74) 1.0823 -0.000003 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.30 -0.000072 -0.00 121.30 89. A(C 9,C 0,C 13) 112.94 0.000003 -0.02 112.92 90. A(C 1,C 0,C 13) 125.51 0.000075 -0.07 125.43 91. A(C 4,C 1,Au 28) 117.42 -0.000033 -0.01 117.41 92. A(C 0,C 1,Au 28) 124.43 0.000012 0.02 124.45 93. A(C 0,C 1,C 4) 118.13 0.000022 -0.02 118.11 94. A(H 8,C 2,H 25) 116.95 0.000028 -0.04 116.91 95. A(C 23,C 2,H 25) 122.40 -0.000002 0.00 122.41 96. A(H 8,C 2,C 23) 120.57 -0.000021 -0.01 120.56 97. A(C 17,C 3,C 22) 121.85 0.000060 0.03 121.88 98. A(C 22,C 3,H 24) 119.12 -0.000021 -0.01 119.11 99. A(C 17,C 3,H 24) 116.06 -0.000033 -0.01 116.05 100. A(C 1,C 4,C 5) 121.59 0.000026 0.06 121.65 101. A(C 5,C 4,H 21) 112.56 -0.000038 0.03 112.59 102. A(C 1,C 4,H 21) 117.94 -0.000012 0.04 117.98 103. A(C 4,C 5,H 6) 108.09 -0.000087 0.02 108.11 104. A(H 6,C 5,C 18) 111.54 0.000017 -0.02 111.52 105. A(H 6,C 5,H 7) 107.18 0.000010 -0.01 107.18 106. A(C 4,C 5,C 18) 109.79 0.000058 0.02 109.80 107. A(H 7,C 5,C 18) 109.32 -0.000041 -0.02 109.30 108. A(C 4,C 5,H 7) 110.91 0.000043 0.00 110.91 109. A(H 10,C 9,H 11) 106.04 -0.000004 0.00 106.04 110. A(H 11,C 9,H 12) 109.51 -0.000002 0.02 109.53 111. A(C 0,C 9,H 10) 109.29 -0.000008 -0.04 109.25 112. A(C 0,C 9,H 12) 112.58 0.000001 0.01 112.59 113. A(H 10,C 9,H 12) 108.76 0.000039 -0.02 108.74 114. A(C 0,C 9,H 11) 110.43 -0.000025 0.02 110.46 115. A(C 0,C 13,H 14) 114.67 -0.000022 -0.00 114.67 116. A(H 15,C 13,H 16) 106.64 0.000006 0.02 106.66 117. A(H 14,C 13,H 16) 107.80 -0.000007 0.00 107.80 118. A(H 14,C 13,H 15) 108.27 -0.000001 0.00 108.27 119. A(C 0,C 13,H 15) 110.17 0.000029 0.01 110.18 120. A(C 0,C 13,H 16) 108.97 -0.000003 -0.03 108.94 121. A(H 19,C 17,H 20) 108.20 -0.000005 0.01 108.21 122. A(C 3,C 17,H 20) 108.16 -0.000033 -0.01 108.15 123. A(C 18,C 17,H 20) 109.12 -0.000006 -0.00 109.12 124. A(C 3,C 17,H 19) 111.33 0.000061 -0.03 111.30 125. A(C 3,C 17,C 18) 109.69 -0.000041 0.04 109.74 126. A(C 18,C 17,H 19) 110.28 0.000023 -0.01 110.26 127. A(C 30,C 18,C 31) 109.74 0.000004 -0.00 109.74 128. A(C 5,C 18,C 31) 109.25 -0.000006 -0.01 109.24 129. A(C 5,C 18,C 17) 105.69 -0.000014 0.04 105.74 130. A(C 17,C 18,C 30) 110.11 -0.000044 -0.01 110.09 131. A(C 5,C 18,C 30) 111.46 0.000033 -0.01 111.45 132. A(C 17,C 18,C 31) 110.53 0.000027 -0.00 110.53 133. A(C 23,C 22,H 27) 117.37 0.000017 0.01 117.38 134. A(C 3,C 22,H 27) 116.67 -0.000008 0.04 116.71 135. A(C 3,C 22,C 23) 125.79 -0.000009 -0.06 125.73 136. A(C 22,C 23,H 26) 116.89 0.000015 0.01 116.90 137. A(C 2,C 23,H 26) 119.59 -0.000003 -0.03 119.56 138. A(C 2,C 23,C 22) 123.36 -0.000013 0.01 123.37 139. A(C 1,Au 28,P 29) 174.67 0.000050 -0.09 174.58 140. A(O 45,P 29,O 46) 100.29 -0.000013 -0.01 100.28 141. A(O 44,P 29,O 46) 106.43 0.000018 0.01 106.44 142. A(Au 28,P 29,O 46) 115.16 -0.000048 -0.06 115.11 143. A(O 44,P 29,O 45) 102.43 -0.000032 0.00 102.43 144. A(Au 28,P 29,O 45) 115.33 0.000067 -0.01 115.33 145. A(Au 28,P 29,O 44) 115.36 0.000006 0.06 115.42 146. A(O 32,C 30,O 34) 124.58 0.000007 -0.00 124.58 147. A(C 18,C 30,O 32) 124.93 -0.000006 0.01 124.94 148. A(C 18,C 30,O 34) 110.42 -0.000001 -0.00 110.42 149. A(O 33,C 31,O 35) 124.35 -0.000006 -0.00 124.35 150. A(C 18,C 31,O 35) 110.73 -0.000001 0.00 110.73 151. A(C 18,C 31,O 33) 124.85 0.000006 -0.00 124.85 152. A(C 30,O 34,C 36) 115.97 -0.000000 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000000 -0.00 116.10 154. A(H 37,C 36,H 38) 110.86 -0.000001 0.00 110.86 155. A(O 34,C 36,H 38) 109.96 -0.000001 0.00 109.97 156. A(O 34,C 36,H 37) 105.48 0.000001 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000001 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 0.000000 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 -0.000001 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000001 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000000 0.00 110.88 162. A(O 35,C 40,H 43) 105.41 -0.000001 0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000001 0.00 109.57 164. A(O 35,C 40,H 42) 110.07 0.000002 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000001 0.00 109.95 166. A(P 29,O 44,C 72) 128.89 0.000003 0.01 128.90 167. A(P 29,O 45,C 50) 118.35 0.000054 -0.01 118.33 168. A(P 29,O 46,C 61) 118.25 0.000021 0.04 118.29 169. A(C 52,C 47,H 53) 120.04 -0.000000 -0.00 120.04 170. A(C 48,C 47,H 53) 120.02 -0.000000 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 0.000001 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000001 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000009 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000010 0.00 120.26 175. A(C 50,C 49,H 55) 119.42 -0.000024 0.02 119.43 176. A(C 48,C 49,H 55) 121.74 0.000015 -0.02 121.72 177. A(C 48,C 49,C 50) 118.84 0.000009 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000005 0.00 121.90 179. A(O 45,C 50,C 51) 119.92 0.000069 -0.03 119.89 180. A(O 45,C 50,C 49) 118.16 -0.000074 0.03 118.19 181. A(C 52,C 51,H 56) 121.51 0.000001 0.00 121.51 182. A(C 50,C 51,H 56) 119.83 0.000007 -0.00 119.82 183. A(C 50,C 51,C 52) 118.65 -0.000007 -0.00 118.65 184. A(C 51,C 52,H 57) 119.34 -0.000005 0.01 119.35 185. A(C 47,C 52,H 57) 120.24 0.000003 -0.01 120.23 186. A(C 47,C 52,C 51) 120.41 0.000002 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000000 0.00 119.92 188. A(C 59,C 58,H 64) 120.01 -0.000000 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 0.000000 -0.00 120.07 190. A(C 60,C 59,H 65) 119.11 -0.000001 0.01 119.12 191. A(C 58,C 59,H 65) 120.70 0.000003 -0.02 120.68 192. A(C 58,C 59,C 60) 120.19 -0.000002 0.01 120.20 193. A(C 61,C 60,H 66) 120.48 -0.000000 0.00 120.48 194. A(C 59,C 60,H 66) 120.82 -0.000003 0.01 120.83 195. A(C 59,C 60,C 61) 118.69 0.000004 -0.01 118.69 196. A(C 60,C 61,C 62) 122.18 0.000001 0.00 122.19 197. A(O 46,C 61,C 62) 119.43 0.000021 0.01 119.44 198. A(O 46,C 61,C 60) 118.38 -0.000022 -0.02 118.36 199. A(C 63,C 62,H 67) 121.43 0.000002 -0.01 121.43 200. A(C 61,C 62,H 67) 120.06 0.000004 0.00 120.06 201. A(C 61,C 62,C 63) 118.51 -0.000006 0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000002 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000000 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000003 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 -0.000000 -0.00 120.04 206. A(C 70,C 69,H 75) 120.12 -0.000001 0.00 120.12 207. A(C 70,C 69,C 74) 119.83 0.000001 -0.00 119.83 208. A(C 69,C 70,C 71) 120.24 -0.000000 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 0.000002 -0.00 119.55 210. A(C 69,C 70,H 76) 120.20 -0.000002 0.00 120.21 211. A(C 70,C 71,C 72) 118.88 0.000000 0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000001 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 0.000001 -0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000001 -0.00 121.99 215. A(O 44,C 72,C 73) 122.19 0.000003 0.01 122.20 216. A(O 44,C 72,C 71) 115.81 -0.000002 -0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000000 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000000 -0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000000 0.00 120.84 220. A(C 69,C 74,C 73) 120.67 -0.000000 0.00 120.68 221. A(C 73,C 74,H 79) 119.22 0.000001 0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000001 -0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.58 0.000082 -0.13 -6.71 224. D(Au 28,C 1,C 0,C 13) 179.56 0.000022 0.28 179.84 225. D(C 4,C 1,C 0,C 13) 0.85 -0.000017 0.48 1.33 226. D(C 4,C 1,C 0,C 9) 174.71 0.000043 0.07 174.77 227. D(C 5,C 4,C 1,Au 28) 31.00 0.000059 -0.28 30.71 0.28 228. D(H 21,C 4,C 1,Au 28) 177.72 0.000000 0.06 177.78 229. D(C 5,C 4,C 1,C 0) -150.20 0.000096 -0.46 -150.66 0.34 230. D(H 21,C 4,C 1,C 0) -3.47 0.000037 -0.12 -3.59 231. D(H 6,C 5,C 4,C 1) 83.16 0.000001 0.19 83.35 232. D(H 7,C 5,C 4,H 21) 177.59 0.000067 -0.14 177.45 233. D(H 7,C 5,C 4,C 1) -34.07 0.000017 0.19 -33.88 234. D(H 6,C 5,C 4,H 21) -65.19 0.000051 -0.13 -65.32 235. D(C 18,C 5,C 4,C 1) -154.98 0.000002 0.20 -154.78 236. D(H 10,C 9,C 0,C 13) 58.31 0.000032 -0.20 58.11 237. D(H 10,C 9,C 0,C 1) -116.26 -0.000026 0.17 -116.09 238. D(H 11,C 9,C 0,C 13) -57.97 0.000056 -0.20 -58.16 239. D(H 11,C 9,C 0,C 1) 127.46 -0.000002 0.18 127.64 240. D(H 12,C 9,C 0,C 1) 4.71 0.000018 0.13 4.83 241. D(H 16,C 13,C 0,C 1) 92.34 -0.000008 -0.54 91.80 242. D(H 14,C 13,C 0,C 9) 157.13 -0.000032 -0.14 156.99 243. D(H 15,C 13,C 0,C 9) 34.70 -0.000038 -0.14 34.56 244. D(H 14,C 13,C 0,C 1) -28.56 0.000019 -0.52 -29.08 245. D(H 15,C 13,C 0,C 1) -151.00 0.000014 -0.52 -151.52 246. D(H 20,C 17,C 3,C 22) 139.18 0.000014 -0.04 139.14 247. D(C 18,C 17,C 3,C 22) -101.90 -0.000036 -0.02 -101.92 248. D(C 18,C 17,C 3,H 24) 97.79 -0.000050 -0.05 97.74 249. D(H 19,C 17,C 3,H 24) -139.87 -0.000008 -0.06 -139.93 250. D(H 19,C 17,C 3,C 22) 20.44 0.000005 -0.03 20.41 251. D(C 17,C 18,C 5,H 6) 173.43 0.000067 0.02 173.45 252. D(C 17,C 18,C 5,H 7) -68.22 0.000063 -0.01 -68.23 253. D(C 17,C 18,C 5,C 4) 53.65 0.000127 -0.01 53.64 254. D(C 30,C 18,C 5,H 7) 51.39 0.000020 -0.01 51.38 255. D(C 30,C 18,C 17,H 20) -27.90 0.000008 -0.01 -27.91 256. D(C 30,C 18,C 5,C 4) 173.25 0.000084 -0.01 173.25 257. D(C 30,C 18,C 17,C 3) -146.22 0.000076 -0.03 -146.25 258. D(C 30,C 18,C 17,H 19) 90.82 0.000012 -0.01 90.81 259. D(C 5,C 18,C 17,H 20) 92.60 0.000016 -0.01 92.59 260. D(C 5,C 18,C 17,H 19) -148.68 0.000019 -0.01 -148.69 261. D(C 5,C 18,C 17,C 3) -25.72 0.000083 -0.02 -25.75 262. D(C 30,C 18,C 5,H 6) -66.96 0.000024 0.02 -66.94 263. D(H 27,C 22,C 3,H 24) 172.32 -0.000008 -0.04 172.28 264. D(H 27,C 22,C 3,C 17) 12.59 -0.000020 -0.07 12.52 265. D(C 23,C 22,C 3,H 24) -12.66 -0.000003 -0.15 -12.81 266. D(C 23,C 22,C 3,C 17) -172.40 -0.000015 -0.17 -172.57 267. D(H 26,C 23,C 22,H 27) 2.44 -0.000009 -0.07 2.37 268. D(H 26,C 23,C 22,C 3) -172.54 -0.000013 0.04 -172.51 269. D(C 2,C 23,C 22,H 27) 177.88 -0.000013 -0.21 177.67 270. D(C 2,C 23,C 22,C 3) 2.90 -0.000017 -0.11 2.79 271. D(H 26,C 23,C 2,H 25) -176.56 -0.000057 0.17 -176.39 272. D(H 26,C 23,C 2,H 8) 0.29 0.000046 -0.21 0.08 273. D(C 22,C 23,C 2,H 25) 8.12 -0.000053 0.32 8.43 274. D(C 22,C 23,C 2,H 8) -175.03 0.000050 -0.07 -175.10 275. D(P 29,Au 28,C 1,C 4) 29.12 0.000086 -3.00 26.11 276. D(P 29,Au 28,C 1,C 0) -149.60 0.000047 -2.81 -152.41 277. D(O 46,P 29,Au 28,C 1) -70.33 0.000046 2.76 -67.57 278. D(O 45,P 29,Au 28,C 1) 45.83 0.000044 2.70 48.53 279. D(O 44,P 29,Au 28,C 1) 165.03 0.000058 2.75 167.77 280. D(O 34,C 30,C 18,C 17) -70.28 -0.000011 0.11 -70.17 281. D(O 34,C 30,C 18,C 5) 172.76 0.000014 0.07 172.83 282. D(O 32,C 30,C 18,C 31) -131.11 -0.000005 0.11 -131.00 283. D(O 32,C 30,C 18,C 17) 107.00 -0.000013 0.13 107.13 284. D(O 32,C 30,C 18,C 5) -9.95 0.000012 0.09 -9.86 285. D(O 33,C 31,C 18,C 5) 103.99 -0.000013 -0.05 103.93 286. D(O 35,C 31,C 18,C 17) 171.06 0.000001 -0.09 170.96 287. D(O 35,C 31,C 18,C 5) -73.05 -0.000004 -0.05 -73.10 288. D(O 33,C 31,C 18,C 30) -133.53 0.000027 -0.08 -133.61 289. D(O 33,C 31,C 18,C 17) -11.91 -0.000008 -0.10 -12.00 290. D(C 36,O 34,C 30,C 18) 178.52 -0.000004 0.02 178.54 291. D(C 36,O 34,C 30,O 32) 1.22 -0.000001 0.00 1.22 292. D(C 40,O 35,C 31,O 33) 1.29 0.000005 -0.02 1.26 293. D(C 40,O 35,C 31,C 18) 178.34 -0.000003 -0.03 178.31 294. D(H 39,C 36,O 34,C 30) -60.19 0.000000 -0.03 -60.22 295. D(H 38,C 36,O 34,C 30) 60.57 0.000000 -0.03 60.54 296. D(H 37,C 36,O 34,C 30) -179.84 -0.000000 -0.03 -179.87 297. D(H 43,C 40,O 35,C 31) -179.72 -0.000002 -0.03 -179.74 298. D(H 42,C 40,O 35,C 31) -60.07 0.000000 -0.03 -60.10 299. D(H 41,C 40,O 35,C 31) 60.72 -0.000000 -0.03 60.69 300. D(C 72,O 44,P 29,O 46) 31.87 0.000002 0.02 31.89 301. D(C 72,O 44,P 29,O 45) -72.95 0.000022 0.03 -72.92 302. D(C 72,O 44,P 29,Au 28) 160.94 -0.000043 -0.01 160.94 303. D(C 50,O 45,P 29,O 46) 91.81 0.000053 -0.16 91.66 304. D(C 50,O 45,P 29,O 44) -158.65 0.000060 -0.16 -158.81 305. D(C 50,O 45,P 29,Au 28) -32.52 0.000085 -0.08 -32.60 306. D(C 61,O 46,P 29,O 45) -160.18 -0.000014 0.05 -160.13 307. D(C 61,O 46,P 29,O 44) 93.47 0.000021 0.05 93.52 308. D(C 61,O 46,P 29,Au 28) -35.72 0.000034 0.00 -35.72 309. D(H 54,C 48,C 47,H 53) -0.00 -0.000002 -0.01 -0.01 310. D(H 54,C 48,C 47,C 52) 178.98 -0.000008 0.03 179.01 311. D(C 49,C 48,C 47,H 53) -179.35 0.000002 -0.02 -179.36 312. D(C 49,C 48,C 47,C 52) -0.37 -0.000004 0.02 -0.35 313. D(H 55,C 49,C 48,H 54) -0.34 -0.000020 0.07 -0.27 314. D(H 55,C 49,C 48,C 47) 179.01 -0.000024 0.08 179.09 315. D(C 50,C 49,C 48,H 54) -179.36 -0.000001 0.03 -179.34 316. D(C 50,C 49,C 48,C 47) -0.01 -0.000005 0.04 0.02 317. D(C 51,C 50,C 49,H 55) -178.63 0.000032 -0.11 -178.74 318. D(C 51,C 50,C 49,C 48) 0.41 0.000013 -0.06 0.35 319. D(O 45,C 50,C 49,H 55) -0.27 0.000028 -0.10 -0.37 320. D(O 45,C 50,C 49,C 48) 178.77 0.000009 -0.06 178.72 321. D(C 51,C 50,O 45,P 29) -78.19 0.000081 -0.31 -78.50 322. D(C 49,C 50,O 45,P 29) 103.42 0.000086 -0.32 103.09 323. D(H 56,C 51,C 50,C 49) 178.31 -0.000007 0.06 178.37 324. D(H 56,C 51,C 50,O 45) -0.02 -0.000001 0.05 0.03 325. D(C 52,C 51,C 50,C 49) -0.42 -0.000011 0.03 -0.39 326. D(C 52,C 51,C 50,O 45) -178.75 -0.000005 0.02 -178.73 327. D(H 57,C 52,C 51,H 56) 0.34 -0.000003 0.04 0.37 328. D(H 57,C 52,C 51,C 50) 179.04 0.000001 0.06 179.10 329. D(C 47,C 52,C 51,H 56) -178.68 -0.000002 -0.00 -178.68 330. D(C 47,C 52,C 51,C 50) 0.02 0.000002 0.02 0.05 331. D(H 57,C 52,C 47,H 53) 0.33 0.000000 -0.05 0.28 332. D(H 57,C 52,C 47,C 48) -178.65 0.000006 -0.09 -178.73 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000001 -0.02 179.33 334. D(C 51,C 52,C 47,C 48) 0.36 0.000005 -0.05 0.31 335. D(H 65,C 59,C 58,H 64) 0.01 -0.000002 0.00 0.02 336. D(H 65,C 59,C 58,C 63) 179.55 -0.000003 0.00 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 0.000000 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 -0.000001 -0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.38 0.000001 0.02 -0.36 340. D(H 66,C 60,C 59,C 58) 179.47 -0.000001 0.02 179.49 341. D(C 61,C 60,C 59,H 65) -179.97 0.000003 0.00 -179.96 342. D(C 61,C 60,C 59,C 58) -0.12 0.000001 0.00 -0.12 343. D(C 62,C 61,C 60,H 66) -179.04 0.000001 -0.02 -179.06 344. D(C 62,C 61,C 60,C 59) 0.55 -0.000000 -0.00 0.55 345. D(O 46,C 61,C 60,H 66) -0.04 -0.000002 -0.02 -0.06 346. D(O 46,C 61,C 60,C 59) 179.55 -0.000004 -0.01 179.54 347. D(C 62,C 61,O 46,P 29) -82.37 -0.000005 0.33 -82.04 348. D(C 60,C 61,O 46,P 29) 98.61 -0.000001 0.34 98.94 349. D(C 63,C 62,C 61,O 46) -179.53 0.000004 0.00 -179.53 350. D(H 67,C 62,C 61,C 60) 178.64 -0.000002 -0.01 178.63 351. D(H 67,C 62,C 61,O 46) -0.35 0.000002 -0.00 -0.35 352. D(C 63,C 62,C 61,C 60) -0.54 -0.000000 -0.00 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 0.000001 0.01 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000001 -0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.07 0.000002 0.01 -179.05 356. D(C 58,C 63,C 62,C 61) 0.10 0.000000 0.01 0.11 357. D(H 68,C 63,C 58,H 64) 0.12 0.000000 -0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.42 0.000001 0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.84 -0.000001 -0.01 179.83 360. D(C 62,C 63,C 58,C 59) 0.31 0.000000 -0.01 0.30 361. D(H 76,C 70,C 69,H 75) 0.07 0.000001 -0.01 0.06 362. D(H 76,C 70,C 69,C 74) -179.66 0.000001 -0.01 -179.67 363. D(C 71,C 70,C 69,H 75) -179.94 0.000000 0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 0.000001 -0.00 0.32 365. D(H 77,C 71,C 70,H 76) 0.15 0.000001 0.00 0.15 366. D(H 77,C 71,C 70,C 69) -179.84 0.000001 -0.00 -179.84 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000001 0.01 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 -0.000001 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.33 -0.000002 0.01 179.34 370. D(C 73,C 72,C 71,C 70) -0.48 -0.000000 0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.47 -0.000003 -0.00 0.46 372. D(O 44,C 72,C 71,C 70) -179.35 -0.000001 -0.01 -179.36 373. D(C 73,C 72,O 44,P 29) 38.94 0.000001 -0.13 38.82 374. D(C 71,C 72,O 44,P 29) -142.20 0.000002 -0.11 -142.31 375. D(H 78,C 73,C 72,C 71) -179.01 0.000001 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.22 0.000002 0.01 -0.21 377. D(C 74,C 73,C 72,C 71) 0.68 0.000000 -0.00 0.67 378. D(C 74,C 73,C 72,O 44) 179.47 0.000001 0.01 179.48 379. D(H 79,C 74,C 73,H 78) -0.41 0.000002 -0.01 -0.42 380. D(H 79,C 74,C 73,C 72) 179.90 0.000002 -0.01 179.89 381. D(C 69,C 74,C 73,H 78) 179.33 0.000000 -0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 0.000000 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.12 -0.000002 0.01 -0.11 384. D(H 79,C 74,C 69,C 70) 179.60 -0.000003 0.02 179.62 385. D(C 73,C 74,C 69,H 75) -179.86 -0.000000 -0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 -0.000001 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.054 %) Internal coordinates : 0.000 s ( 0.099 %) B/P matrices and projection : 0.036 s (40.233 %) Hessian update/contruction : 0.014 s (15.664 %) Making the step : 0.032 s (35.859 %) Converting the step to Cartesian: 0.003 s ( 3.538 %) Storing new data : 0.000 s ( 0.082 %) Checking convergence : 0.000 s ( 0.199 %) Final printing : 0.004 s ( 4.273 %) Total time : 0.090 s Time for energy+gradient : 1.979 s Time for complete geometry iter : 2.349 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.575075 -0.633552 -3.594101 C -0.362344 -0.638578 -2.239938 C 2.420553 -0.334029 -3.403502 C 1.805303 -1.993042 -1.015518 C -0.196321 -1.900557 -1.588717 C -0.596929 -2.107422 -0.151672 H -1.669331 -2.320845 -0.124994 H -0.434321 -1.200394 0.432221 H 2.557143 0.218673 -4.323929 C -0.872690 0.634487 -4.329912 H -1.879567 0.577349 -4.754747 H -0.193542 0.752518 -5.177717 H -0.812399 1.512779 -3.690557 C -0.678865 -1.855927 -4.466116 H -0.113908 -2.714677 -4.112640 H -0.350242 -1.624093 -5.479037 H -1.729970 -2.153244 -4.537537 C 1.700073 -2.891891 0.197438 C 0.218118 -3.251299 0.453951 H 2.290833 -3.796714 0.071207 H 2.089995 -2.347574 1.058628 H -0.305577 -2.801569 -2.186767 C 2.201331 -2.471277 -2.240323 C 2.472950 -1.678019 -3.398365 H 1.878797 -0.929417 -0.815324 H 2.298779 0.244856 -2.498232 H 2.654882 -2.209382 -4.324802 H 2.234080 -3.551691 -2.355568 Au -0.219675 1.069658 -1.066203 P 0.063283 2.839566 0.363429 C -0.035936 -3.385204 1.946627 C -0.145878 -4.556028 -0.250109 O -0.645161 -2.590632 2.617014 O 0.539845 -5.109025 -1.074969 O 0.559582 -4.476819 2.423180 O -1.353146 -4.970483 0.121569 C 0.422292 -4.703239 3.840910 H 0.965019 -5.620491 4.041417 H -0.628903 -4.810509 4.099923 H 0.850314 -3.870576 4.395139 C -1.830178 -6.179487 -0.505536 H -1.160726 -7.005726 -0.276195 H -1.885722 -6.043968 -1.583600 H -2.815244 -6.352306 -0.086275 O -0.408928 4.245681 -0.193105 O 1.581399 3.133261 0.802032 O -0.622918 2.667762 1.804098 C 4.244874 -0.042863 1.139928 C 4.277232 0.784095 0.022702 C 3.381693 1.838207 -0.093416 C 2.461684 2.047949 0.920384 C 2.416148 1.242476 2.044692 C 3.318561 0.189782 2.147531 H 4.951767 -0.857493 1.231366 H 5.008772 0.615327 -0.757309 H 3.395272 2.505411 -0.945946 H 1.700498 1.452896 2.829074 H 3.302605 -0.438784 3.029243 C -4.248197 0.646372 2.057276 C -3.060099 -0.014217 2.342805 C -1.849529 0.658179 2.256400 C -1.854721 1.989166 1.880097 C -3.024211 2.670408 1.599429 C -4.228896 1.984809 1.690070 H -5.190892 0.119790 2.128357 H -3.064310 -1.055707 2.637156 H -0.918237 0.155680 2.484619 H -2.989995 3.718513 1.329311 H -5.154208 2.503868 1.476390 C -1.402514 7.758455 1.789374 C -2.116311 7.336792 0.675746 C -1.772105 6.158553 0.030648 C -0.709567 5.416878 0.515730 C 0.023679 5.820678 1.616956 C -0.337121 7.001122 2.253569 H -1.673307 8.677607 2.291772 H -2.945225 7.925717 0.305248 H -2.310983 5.809676 -0.840426 H 0.860376 5.234809 1.970774 H 0.226194 7.328939 3.117668 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.086735 -1.197239 -6.791867 1 C 6.0000 0 12.011 -0.684732 -1.206737 -4.232870 2 C 6.0000 0 12.011 4.574182 -0.631223 -6.431687 3 C 6.0000 0 12.011 3.411528 -3.766303 -1.919050 4 C 6.0000 0 12.011 -0.370992 -3.591531 -3.002240 5 C 6.0000 0 12.011 -1.128032 -3.982451 -0.286618 6 H 1.0000 0 1.008 -3.154579 -4.385761 -0.236205 7 H 1.0000 0 1.008 -0.820747 -2.268416 0.816779 8 H 1.0000 0 1.008 4.832301 0.413231 -8.171042 9 C 6.0000 0 12.011 -1.649145 1.199007 -8.182349 10 H 1.0000 0 1.008 -3.551868 1.091032 -8.985170 11 H 1.0000 0 1.008 -0.365742 1.422052 -9.784467 12 H 1.0000 0 1.008 -1.535211 2.858739 -6.974142 13 C 6.0000 0 12.011 -1.282869 -3.507195 -8.439736 14 H 1.0000 0 1.008 -0.215255 -5.129995 -7.771762 15 H 1.0000 0 1.008 -0.661862 -3.069090 -10.353879 16 H 1.0000 0 1.008 -3.269170 -4.069042 -8.574702 17 C 6.0000 0 12.011 3.212672 -5.464882 0.373105 18 C 6.0000 0 12.011 0.412182 -6.144066 0.857844 19 H 1.0000 0 1.008 4.329048 -7.174749 0.134562 20 H 1.0000 0 1.008 3.949517 -4.436272 2.000518 21 H 1.0000 0 1.008 -0.577457 -5.294199 -4.132390 22 C 6.0000 0 12.011 4.159912 -4.670037 -4.233597 23 C 6.0000 0 12.011 4.673198 -3.170997 -6.421980 24 H 1.0000 0 1.008 3.550412 -1.756343 -1.540739 25 H 1.0000 0 1.008 4.344063 0.462711 -4.720974 26 H 1.0000 0 1.008 5.016999 -4.175126 -8.172692 27 H 1.0000 0 1.008 4.221800 -6.711724 -4.451378 28 Au 79.0000 0 196.966 -0.415126 2.021361 -2.014832 29 P 15.0000 0 30.974 0.119588 5.366003 0.686781 30 C 6.0000 0 12.011 -0.067910 -6.397108 3.678591 31 C 6.0000 0 12.011 -0.275669 -8.609646 -0.472637 32 O 8.0000 0 15.999 -1.219178 -4.895585 4.945440 33 O 8.0000 0 15.999 1.020159 -9.654657 -2.031397 34 O 8.0000 0 15.999 1.057458 -8.459961 4.579147 35 O 8.0000 0 15.999 -2.557075 -9.392852 0.229732 36 C 6.0000 0 12.011 0.798016 -8.887834 7.258268 37 H 1.0000 0 1.008 1.823621 -10.621188 7.637172 38 H 1.0000 0 1.008 -1.188455 -9.090545 7.747732 39 H 1.0000 0 1.008 1.606861 -7.314328 8.305609 40 C 6.0000 0 12.011 -3.458534 -11.677537 -0.955324 41 H 1.0000 0 1.008 -2.193454 -13.238904 -0.521932 42 H 1.0000 0 1.008 -3.563498 -11.421444 -2.992570 43 H 1.0000 0 1.008 -5.320041 -12.004120 -0.163035 44 O 8.0000 0 15.999 -0.772762 8.023174 -0.364915 45 O 8.0000 0 15.999 2.988412 5.921005 1.515621 46 O 8.0000 0 15.999 -1.177145 5.041340 3.409251 47 C 6.0000 0 12.011 8.021650 -0.080999 2.154152 48 C 6.0000 0 12.011 8.082798 1.481724 0.042901 49 C 6.0000 0 12.011 6.390473 3.473709 -0.176531 50 C 6.0000 0 12.011 4.651908 3.870063 1.739274 51 C 6.0000 0 12.011 4.565858 2.347940 3.863908 52 C 6.0000 0 12.011 6.271171 0.358637 4.058246 53 H 1.0000 0 1.008 9.357484 -1.620427 2.326944 54 H 1.0000 0 1.008 9.465207 1.162800 -1.431107 55 H 1.0000 0 1.008 6.416134 4.734540 -1.787579 56 H 1.0000 0 1.008 3.213476 2.745575 5.346175 57 H 1.0000 0 1.008 6.241018 -0.829182 5.724440 58 C 6.0000 0 12.011 -8.027930 1.221466 3.887688 59 C 6.0000 0 12.011 -5.782749 -0.026867 4.427260 60 C 6.0000 0 12.011 -3.495103 1.243778 4.263979 61 C 6.0000 0 12.011 -3.504914 3.758979 3.552869 62 C 6.0000 0 12.011 -5.714931 5.046340 3.022483 63 C 6.0000 0 12.011 -7.991456 3.750745 3.193770 64 H 1.0000 0 1.008 -9.809364 0.226371 4.022012 65 H 1.0000 0 1.008 -5.790707 -1.994998 4.983502 66 H 1.0000 0 1.008 -1.735217 0.294193 4.695250 67 H 1.0000 0 1.008 -5.650271 7.026972 2.512033 68 H 1.0000 0 1.008 -9.740042 4.731625 2.789973 69 C 6.0000 0 12.011 -2.650368 14.661356 3.381426 70 C 6.0000 0 12.011 -3.999248 13.864527 1.276974 71 C 6.0000 0 12.011 -3.348794 11.637979 0.057915 72 C 6.0000 0 12.011 -1.340886 10.236417 0.974588 73 C 6.0000 0 12.011 0.044746 10.999488 3.055604 74 C 6.0000 0 12.011 -0.637067 13.230203 4.258628 75 H 1.0000 0 1.008 -3.162092 16.398301 4.330822 76 H 1.0000 0 1.008 -5.565668 14.977435 0.576835 77 H 1.0000 0 1.008 -4.367125 10.978696 -1.588175 78 H 1.0000 0 1.008 1.625874 9.892356 3.724224 79 H 1.0000 0 1.008 0.427444 13.849688 5.891539 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370779791988 0.00000000 0.00000000 C 1 2 0 3.016592246178 77.51613829 0.00000000 C 2 1 3 2.834161794699 123.17723521 319.46408949 C 2 1 3 1.429770345188 118.11272801 266.97753535 C 5 2 1 1.506113942925 121.66355666 209.33725812 H 6 5 2 1.093758392494 108.11151869 83.34889644 H 6 5 2 1.090904315552 110.90655562 326.11878133 H 3 1 2 1.082276027045 97.02496030 208.83631585 C 1 2 3 1.495966538941 121.32441244 267.79457085 H 10 1 2 1.094327101607 109.25285797 243.90896153 H 10 1 2 1.092677817121 110.45938240 127.63405590 H 10 1 2 1.088029202408 112.59312482 4.83393501 C 1 2 3 1.505119360864 125.45521294 94.35080644 H 14 1 2 1.087001507509 114.66848361 330.91685089 H 14 1 2 1.089839058966 110.17689612 208.47831966 H 14 1 2 1.094677849308 108.94095175 91.79872249 C 4 2 1 1.513362512348 125.23501682 226.86096148 C 6 5 2 1.529554121933 109.80205933 205.22123834 H 18 4 2 1.087950599985 111.29777004 136.61762447 H 18 4 2 1.090856756777 108.15152089 255.35358347 H 5 2 1 1.086933361519 117.99449910 356.40450633 C 4 2 1 1.373206451613 90.09605221 357.23102962 C 3 1 2 1.345021154355 86.54361846 88.44101082 H 4 2 1 1.084793602942 70.30360191 118.30634863 H 3 1 2 1.081412031034 89.66882674 325.93287548 H 24 3 1 1.083388335892 119.56188397 96.20047706 H 23 4 2 1.087036652794 116.70448951 239.64280672 Au 2 1 3 2.077517316805 124.45535849 85.49488765 P 29 2 1 2.292703064304 174.57546060 207.58249051 C 19 6 5 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C 45 30 29 4.154156731088 130.85642806 159.53673820 C 70 45 30 1.388334842770 58.89186422 218.97585517 C 71 70 45 1.386677527794 120.23881286 0.23680746 C 72 71 70 1.383609384298 118.88091736 359.97245796 C 73 72 71 1.383258024292 121.98559805 359.51790189 C 70 45 30 1.387116864937 60.94284444 39.06253101 H 70 45 30 1.081930152704 178.99990109 210.00005930 H 71 70 45 1.082220171219 120.20728046 180.24194178 H 72 71 70 1.082069020864 121.65710419 180.15528790 H 74 73 72 1.080968030619 120.84140974 180.98503075 H 75 70 45 1.082338117573 120.10274665 179.70567354 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.590398396771 0.00000000 0.00000000 C 1 2 0 5.700533202987 77.51613829 0.00000000 C 2 1 3 5.355789611205 123.17723521 319.46408949 C 2 1 3 2.701874386808 118.11272801 266.97753535 C 5 2 1 2.846142878608 121.66355666 209.33725812 H 6 5 2 2.066903818492 108.11151869 83.34889644 H 6 5 2 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18 4 5.964417115154 128.95706815 332.66357078 C 48 21 18 2.627398931398 115.43612120 31.41246987 C 49 48 21 2.622997389801 120.25841087 82.29856916 C 50 49 48 2.617253967483 118.83902238 0.02483051 C 51 50 49 2.615020024547 121.89966898 0.34923411 C 48 21 18 2.623552567364 71.67078019 146.53753328 H 48 21 18 2.045519541690 84.17416580 270.85819686 H 49 48 21 2.045841666922 120.12960045 261.65521363 H 50 49 48 2.045930378370 121.72157459 179.09280182 H 52 51 50 2.045523255401 119.82520596 178.36719685 H 53 48 21 2.046467330743 120.23016871 71.91628498 C 47 30 29 7.858345056706 118.64718478 324.66861710 C 59 47 30 2.624939807513 59.86910965 98.36210285 C 60 59 47 2.621930850413 120.19902730 359.88142004 C 61 60 59 2.613811068521 118.68579861 359.88236780 C 62 61 60 2.612045581744 122.18672360 0.54832746 C 59 47 30 2.622995433132 60.20138616 278.18253033 H 59 47 30 2.044937168184 179.72073635 163.41569766 H 60 59 47 2.045240612818 120.67802522 179.72636961 H 61 60 59 2.045704581288 120.83173289 179.48541436 H 63 62 61 2.046372947261 120.06209048 178.63172900 H 64 59 47 2.045172296247 120.18646060 180.40640937 C 45 30 29 7.850218539141 130.85642806 159.53673820 C 70 45 30 2.623572635016 58.89186422 218.97585517 C 71 70 45 2.620440763593 120.23881286 0.23680746 C 72 71 70 2.614642812646 118.88091736 359.97245796 C 73 72 71 2.613978838460 121.98559805 359.51790189 C 70 45 30 2.621270990474 60.94284444 39.06253101 H 70 45 30 2.044551684642 178.99990109 210.00005930 H 71 70 45 2.045099740208 120.20728046 180.24194178 H 72 71 70 2.044814107432 121.65710419 180.15528790 H 74 73 72 2.042733537394 120.84140974 180.98503075 H 75 70 45 2.045322626516 120.10274665 179.70567354 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.887 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430580488 Eh Current gradient norm .... 0.000878127 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.044963784 -0.000104968 0.000699571 0.000878946 0.001291329 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04496378 and components: 1. -0.02408966 2. 0.14832705 3. 0.04749436 4. -0.00826185 5. -0.00217101 6. -0.00769888 7. 0.03722547 8. -0.00192964 9. -0.00033989 10. 0.00031094 11. 0.00326470 12. 0.02750481 13. 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0.00165283 381. -0.00252612 382. -0.00006614 383. 0.00098234 384. -0.00019573 385. 0.00271731 386. 0.00153924 Lambda that maximizes along the TS mode: 0.00000057 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000390 step = -0.05010107 In cycle 2: lambdaN = -0.00000609 step = 0.00000219 In cycle 3: lambdaN = -0.00000609 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0501 fct2 99990.0501 fct3 0.0000 lambda1 -0.0501 lambda2 -99990.0501 Using lambda anyway Hessian diagonal increased by 0.0003 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04465882 and components: 1. -0.02408966 2. 0.14832705 3. 0.04749436 4. -0.00826185 5. -0.00217101 6. -0.00769888 7. 0.03722547 8. -0.00192964 9. -0.00033989 10. 0.00031094 11. 0.00326470 12. 0.02750481 13. -0.00248438 14. 0.00372747 15. -0.00215674 16. 0.04936609 17. -0.04869726 18. -0.03278085 19. -0.00109911 20. -0.00116782 21. -0.00126865 22. 0.15418271 23. -0.16046851 24. 0.09445693 25. -0.00566334 26. -0.00595622 27. -0.00609494 28. -0.00146318 29. -0.00917713 30. 0.00632139 31. -0.00158500 32. -0.00067779 33. -0.00101944 34. 0.00192004 35. 0.00020635 36. -0.00382552 37. 0.00013560 38. 0.00000602 39. 0.00004020 40. 0.00000343 41. 0.00029447 42. 0.00006450 43. -0.00015291 44. -0.00017820 45. -0.00324039 46. -0.00077561 47. -0.00507322 48. -0.00043067 49. 0.00064520 50. 0.00151617 51. 0.00447062 52. -0.00032605 53. 0.00022548 54. 0.00001693 55. -0.00007843 56. -0.00006509 57. 0.00003828 58. 0.01557854 59. 0.00012985 60. -0.00024210 61. -0.03233944 62. -0.00004818 63. -0.00002635 64. -0.00200249 65. 0.00283734 66. -0.00008801 67. -0.00016777 68. 0.00035377 69. -0.00000243 70. -0.00080820 71. 0.00885705 72. -0.00114701 73. -0.00008563 74. -0.00002976 75. 0.00041673 76. 0.00053860 77. -0.00028833 78. 0.00254155 79. -0.00039570 80. 0.00082586 81. 0.00056317 82. -0.00164327 83. 0.00201034 84. -0.00001974 85. -0.00001395 86. 0.00047074 87. -0.00007602 88. -0.00460843 89. -0.00473171 90. -0.01477567 91. -0.02705461 92. -0.05196385 93. 0.08311172 94. -0.02080561 95. -0.00632723 96. -0.02412962 97. -0.08877244 98. -0.00820845 99. -0.00995182 100. -0.07820654 101. -0.03273469 102. -0.04320552 103. 0.07772574 104. 0.04271406 105. 0.00273487 106. -0.10680186 107. 0.00591228 108. -0.01914597 109. -0.02488899 110. -0.00613134 111. 0.00773033 112. -0.00052229 113. -0.00838956 114. 0.02890944 115. -0.01370524 116. -0.00428115 117. 0.00838433 118. -0.00634111 119. -0.00508931 120. 0.02198824 121. 0.01639167 122. 0.01511985 123. 0.00021909 124. 0.00447734 125. -0.06918451 126. 0.03423695 127. -0.01049608 128. 0.01611635 129. -0.11944772 130. 0.05853718 131. 0.04078598 132. 0.01264542 133. 0.03826219 134. -0.01612987 135. -0.02638672 136. 0.05006303 137. 0.02213849 138. -0.08030572 139. 0.00064769 140. 0.01216077 141. -0.00203992 142. 0.02449353 143. 0.00738701 144. -0.03527922 145. -0.00546056 146. 0.00013979 147. -0.00063090 148. 0.00066208 149. 0.00309535 150. 0.00254227 151. -0.00554089 152. 0.00062924 153. 0.00125632 154. -0.00025340 155. -0.00002218 156. 0.00001884 157. -0.00001851 158. 0.00010012 159. 0.00017900 160. -0.00013038 161. -0.00015301 162. -0.00032862 163. 0.00086438 164. -0.00025104 165. -0.00005723 166. 0.01002234 167. -0.01709609 168. -0.00696274 169. -0.00066663 170. 0.00084715 171. -0.00014731 172. -0.00030680 173. 0.00016565 174. 0.00016048 175. 0.00279205 176. -0.00259589 177. -0.00007852 178. -0.00045765 179. -0.00249301 180. 0.00312799 181. 0.00013555 182. -0.00030818 183. 0.00018003 184. 0.00048942 185. -0.00083945 186. 0.00037898 187. -0.00026743 188. -0.00046735 189. 0.00073570 190. -0.00130936 191. 0.00251693 192. -0.00120440 193. -0.00342453 194. 0.00298348 195. 0.00044099 196. 0.00120927 197. -0.00040486 198. -0.00077422 199. 0.00003761 200. 0.00102778 201. -0.00106944 202. 0.00005347 203. 0.00006580 204. -0.00011724 205. 0.00124005 206. 0.00001370 207. -0.00125855 208. 0.00088640 209. -0.00068163 210. -0.00020490 211. -0.00016548 212. 0.00062135 213. -0.00046170 214. -0.00002750 215. -0.00070054 216. 0.00064871 217. 0.00014344 218. -0.00025438 219. 0.00009896 220. 0.00043967 221. -0.00036285 222. -0.00008358 223. -0.01045379 224. 0.07564339 225. 0.01627703 226. -0.06982015 227. 0.28490397 228. -0.10198975 229. 0.33895483 230. -0.04793889 231. -0.19167175 232. 0.13900588 233. -0.23127707 234. 0.17861120 235. -0.15667235 236. -0.05478253 237. 0.02269579 238. -0.04537823 239. 0.03210009 240. 0.01755572 241. -0.02421591 242. 0.03800000 243. 0.06067253 244. -0.04198973 245. -0.01931720 246. -0.09357547 247. -0.12459354 248. 0.20196363 249. 0.20086680 250. -0.12569037 251. -0.08201515 252. -0.04955990 253. -0.13619350 254. -0.02932037 255. -0.04913370 256. -0.11595397 257. -0.02665237 258. -0.00899177 259. -0.03836908 260. 0.00177286 261. -0.01588774 262. -0.06177561 263. -0.16027398 264. 0.17777125 265. -0.19271379 266. 0.14533143 267. 0.04026789 268. 0.07721442 269. -0.01371282 270. 0.02323371 271. 0.16681116 272. -0.05233477 273. 0.21913426 274. -0.00001166 275. -0.00340451 276. -0.06665780 277. -0.03792522 278. -0.03010426 279. -0.05230925 280. -0.04091612 281. 0.04489479 282. 0.00919172 283. -0.03702522 284. 0.04878570 285. -0.06125196 286. 0.06449906 287. -0.06368766 288. -0.00718311 289. 0.06693476 290. 0.00594582 291. 0.00209927 292. -0.00229324 293. -0.00016109 294. 0.00072964 295. 0.00080702 296. 0.00050557 297. 0.00101532 298. 0.00053871 299. 0.00141535 300. 0.00397306 301. -0.01133676 302. 0.03106062 303. 0.00515924 304. 0.00869365 305. -0.01420226 306. -0.00106344 307. -0.01289605 308. -0.02278194 309. 0.00058080 310. 0.00282577 311. -0.00138327 312. 0.00086170 313. 0.00916988 314. 0.01112673 315. 0.00061610 316. 0.00257296 317. -0.01342160 318. -0.00511407 319. -0.00535405 320. 0.00295348 321. -0.03797301 322. -0.04589265 323. 0.00454522 324. -0.00373250 325. 0.00407127 326. -0.00420645 327. 0.00120325 328. 0.00168037 329. -0.00096703 330. -0.00048991 331. -0.00186089 332. -0.00412048 333. 0.00033995 334. -0.00191964 335. 0.00140774 336. 0.00155322 337. 0.00005918 338. 0.00020466 339. -0.00235982 340. -0.00102584 341. -0.00232678 342. -0.00099280 343. 0.00095628 344. 0.00095467 345. 0.00293297 346. 0.00293136 347. -0.00160603 348. -0.00354549 349. -0.00208639 350. -0.00035537 351. -0.00234622 352. -0.00009553 353. 0.00005391 354. -0.00020067 355. -0.00046919 356. -0.00072376 357. 0.00028675 358. 0.00014242 359. 0.00081362 360. 0.00066929 361. -0.00108549 362. 0.00009019 363. -0.00266804 364. -0.00149236 365. 0.00077479 366. 0.00234711 367. -0.00159336 368. -0.00002104 369. -0.00077805 370. 0.00153904 371. 0.00383961 372. 0.00615670 373. -0.00254014 374. -0.00715863 375. 0.00097011 376. -0.00392750 377. -0.00149336 378. -0.00639096 379. -0.00080716 380. 0.00165283 381. -0.00252612 382. -0.00006614 383. 0.00098234 384. -0.00019573 385. 0.00271731 386. 0.00153924 Lambda that maximizes along the TS mode: 0.00000057 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000697 step = 0.00000697 In cycle 2: lambdaN = -0.00000697 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000697 The final length of the internal step .... 0.0476 Converting the step to Cartesian space: Initial RMS(Int)= 0.0024208258 Transforming coordinates: Iter 0: RMS(Cart)= 0.0119692424 RMS(Int)= 0.0024356695 done Storing new coordinates .... done The predicted energy change is .... -0.000003551 Previously predicted energy change .... -0.000006077 Actually observed energy change .... 0.000000367 Ratio of predicted to observed change .... 0.060388024 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000003669 0.0000050000 YES RMS gradient 0.0000395667 0.0001000000 YES MAX gradient 0.0003690028 0.0003000000 NO RMS step 0.0024208258 0.0020000000 NO MAX step 0.0201313070 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0107 Max(Angles) 0.07 Max(Dihed) 0.92 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3708 0.000369 -0.0010 1.3698 2. B(C 4,C 1) 1.4298 -0.000098 0.0010 1.4307 3. B(C 5,C 4) 1.5061 0.000053 0.0001 1.5062 4. B(H 6,C 5) 1.0938 -0.000005 0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000010 -0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000030 0.0000 1.0823 7. B(C 9,C 0) 1.4960 0.000144 -0.0002 1.4958 8. B(H 10,C 9) 1.0943 -0.000001 -0.0000 1.0943 9. B(H 11,H 8) 2.9292 -0.000049 -0.0008 2.9284 10. B(H 11,C 9) 1.0927 -0.000059 0.0002 1.0929 11. B(H 12,C 9) 1.0880 0.000001 -0.0000 1.0880 12. B(C 13,C 0) 1.5051 0.000100 -0.0002 1.5049 13. B(H 14,C 13) 1.0870 0.000001 -0.0000 1.0870 14. B(H 15,C 13) 1.0898 -0.000006 0.0000 1.0899 15. B(H 16,C 13) 1.0947 0.000001 0.0000 1.0947 16. B(C 17,C 3) 1.5134 0.000041 0.0001 1.5135 17. B(C 18,C 17) 1.5463 -0.000016 -0.0001 1.5462 18. B(C 18,C 5) 1.5296 -0.000037 -0.0001 1.5295 19. B(H 19,C 17) 1.0880 0.000003 -0.0000 1.0879 20. B(H 20,C 17) 1.0909 0.000029 -0.0001 1.0908 21. B(H 21,C 4) 1.0869 0.000002 0.0000 1.0870 22. B(C 22,C 3) 1.3732 0.000050 0.0001 1.3733 23. B(C 23,C 22) 1.4297 -0.000061 0.0003 1.4300 24. B(C 23,C 2) 1.3450 0.000299 -0.0006 1.3444 25. B(H 24,C 3) 1.0848 -0.000005 0.0001 1.0849 26. B(H 25,C 2) 1.0814 -0.000001 -0.0000 1.0814 27. B(H 26,C 23) 1.0834 0.000001 -0.0000 1.0834 28. B(H 27,C 22) 1.0870 -0.000001 0.0000 1.0871 29. B(Au 28,C 1) 2.0775 0.000014 0.0000 2.0775 30. B(P 29,Au 28) 2.2927 0.000002 0.0002 2.2929 31. B(C 30,C 18) 1.5201 0.000012 -0.0000 1.5200 32. B(C 31,C 18) 1.5266 -0.000004 0.0000 1.5266 33. B(O 32,C 30) 1.2050 -0.000028 0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000002 0.0000 1.2068 35. B(O 34,C 30) 1.3317 -0.000004 -0.0000 1.3317 36. B(O 35,C 31) 1.3294 -0.000007 -0.0000 1.3294 37. B(C 36,O 34) 1.4422 0.000002 0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000000 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000001 0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000001 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000001 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000000 0.0000 1.0880 44. B(H 43,C 40) 1.0844 -0.000000 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000009 0.0001 1.5843 46. B(O 45,P 29) 1.6073 0.000002 -0.0000 1.6073 47. B(O 46,P 29) 1.6050 0.000016 -0.0000 1.6050 48. B(C 48,C 47) 1.3904 -0.000014 0.0000 1.3904 49. B(C 49,C 48) 1.3880 0.000008 -0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000009 0.0000 1.3850 51. B(C 50,O 45) 1.4024 -0.000021 0.0001 1.4025 52. B(C 51,C 50) 1.3838 0.000010 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 -0.000003 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000008 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000002 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000002 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 0.000003 -0.0000 1.0827 58. B(H 55,H 25) 2.9533 -0.000025 0.0107 2.9640 59. B(H 56,C 51) 1.0824 0.000001 0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000007 0.0000 1.0830 61. B(H 57,H 20) 2.9995 -0.000016 0.0019 3.0015 62. B(C 59,C 58) 1.3891 0.000001 -0.0000 1.3891 63. B(C 60,C 59) 1.3875 0.000013 -0.0000 1.3875 64. B(C 61,C 60) 1.3832 -0.000000 0.0000 1.3832 65. B(C 61,O 46) 1.4084 0.000010 0.0000 1.4084 66. B(C 62,C 61) 1.3822 0.000003 0.0000 1.3823 67. B(C 63,C 62) 1.3891 -0.000001 -0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000009 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 -0.000000 0.0000 1.0821 70. B(H 65,C 59) 1.0823 -0.000004 -0.0000 1.0823 71. B(H 66,O 32) 2.7630 0.000014 -0.0027 2.7604 72. B(H 66,C 60) 1.0825 0.000003 -0.0000 1.0825 73. B(H 67,C 62) 1.0829 -0.000002 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 0.0000 1.0823 75. B(C 70,C 69) 1.3883 -0.000000 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 -0.000001 0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000000 0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000006 -0.0000 1.4016 79. B(C 73,C 72) 1.3833 0.000001 0.0000 1.3833 80. B(C 74,C 73) 1.3888 0.000007 -0.0000 1.3888 81. B(C 74,C 69) 1.3871 0.000004 -0.0000 1.3871 82. B(H 75,H 7) 10.1276 -0.000010 -0.0029 10.1247 83. B(H 75,C 69) 1.0819 0.000009 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 -0.000001 0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000000 0.0000 1.0821 86. B(H 78,C 73) 1.0810 0.000001 -0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000000 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.32 0.000111 0.01 121.33 89. A(C 9,C 0,C 13) 112.94 -0.000043 0.01 112.95 90. A(C 1,C 0,C 13) 125.46 -0.000079 0.06 125.51 91. A(C 4,C 1,Au 28) 117.42 -0.000057 -0.00 117.41 92. A(C 0,C 1,Au 28) 124.46 0.000086 -0.01 124.44 93. A(C 0,C 1,C 4) 118.11 -0.000028 0.02 118.14 94. A(H 8,C 2,H 25) 116.92 -0.000015 0.03 116.95 95. A(C 23,C 2,H 25) 122.42 0.000032 -0.01 122.41 96. A(H 8,C 2,C 23) 120.57 -0.000027 0.03 120.60 97. A(C 17,C 3,C 22) 121.88 -0.000008 -0.03 121.84 98. A(C 22,C 3,H 24) 119.11 0.000002 0.00 119.11 99. A(C 17,C 3,H 24) 116.05 0.000001 -0.01 116.04 100. A(C 1,C 4,C 5) 121.66 0.000003 -0.05 121.62 101. A(C 5,C 4,H 21) 112.61 0.000007 -0.03 112.58 102. A(C 1,C 4,H 21) 117.99 0.000001 -0.04 117.95 103. A(C 4,C 5,H 6) 108.11 0.000071 -0.01 108.10 104. A(H 6,C 5,C 18) 111.52 0.000009 0.01 111.54 105. A(H 6,C 5,H 7) 107.18 -0.000013 0.01 107.18 106. A(C 4,C 5,C 18) 109.80 -0.000095 -0.03 109.77 107. A(H 7,C 5,C 18) 109.30 0.000032 0.02 109.32 108. A(C 4,C 5,H 7) 110.91 -0.000001 0.00 110.91 109. A(H 10,C 9,H 11) 106.04 -0.000058 0.01 106.05 110. A(H 11,C 9,H 12) 109.53 0.000006 -0.03 109.50 111. A(C 0,C 9,H 10) 109.25 -0.000055 0.07 109.32 112. A(C 0,C 9,H 12) 112.59 0.000034 -0.02 112.58 113. A(H 10,C 9,H 12) 108.74 -0.000040 0.03 108.77 114. A(C 0,C 9,H 11) 110.46 0.000106 -0.06 110.40 115. A(C 0,C 13,H 14) 114.67 -0.000008 0.02 114.69 116. A(H 15,C 13,H 16) 106.66 -0.000023 -0.02 106.64 117. A(H 14,C 13,H 16) 107.80 0.000010 -0.01 107.79 118. A(H 14,C 13,H 15) 108.27 -0.000002 0.01 108.28 119. A(C 0,C 13,H 15) 110.18 -0.000017 -0.00 110.17 120. A(C 0,C 13,H 16) 108.94 0.000039 0.00 108.94 121. A(H 19,C 17,H 20) 108.21 0.000005 -0.01 108.20 122. A(C 3,C 17,H 20) 108.15 0.000004 0.00 108.15 123. A(C 18,C 17,H 20) 109.12 0.000033 0.00 109.12 124. A(C 3,C 17,H 19) 111.30 0.000004 0.03 111.32 125. A(C 3,C 17,C 18) 109.73 -0.000026 -0.04 109.70 126. A(C 18,C 17,H 19) 110.26 -0.000019 0.01 110.28 127. A(C 30,C 18,C 31) 109.74 -0.000010 0.00 109.74 128. A(C 5,C 18,C 31) 109.24 0.000002 0.00 109.24 129. A(C 5,C 18,C 17) 105.73 -0.000037 -0.04 105.70 130. A(C 17,C 18,C 30) 110.09 0.000025 0.01 110.11 131. A(C 5,C 18,C 30) 111.45 0.000029 0.01 111.46 132. A(C 17,C 18,C 31) 110.53 -0.000010 0.00 110.53 133. A(C 23,C 22,H 27) 117.38 -0.000001 -0.01 117.37 134. A(C 3,C 22,H 27) 116.70 0.000017 -0.03 116.67 135. A(C 3,C 22,C 23) 125.73 -0.000013 0.04 125.78 136. A(C 22,C 23,H 26) 116.90 -0.000035 0.00 116.90 137. A(C 2,C 23,H 26) 119.56 -0.000009 0.02 119.58 138. A(C 2,C 23,C 22) 123.37 0.000048 -0.03 123.35 139. A(C 1,Au 28,P 29) 174.58 -0.000020 0.05 174.63 140. A(O 45,P 29,O 46) 100.28 -0.000048 0.00 100.28 141. A(O 44,P 29,O 46) 106.43 0.000013 -0.00 106.43 142. A(Au 28,P 29,O 46) 115.11 0.000008 -0.02 115.08 143. A(O 44,P 29,O 45) 102.43 0.000011 0.00 102.43 144. A(Au 28,P 29,O 45) 115.33 0.000027 0.03 115.36 145. A(Au 28,P 29,O 44) 115.43 -0.000014 -0.00 115.42 146. A(O 32,C 30,O 34) 124.58 -0.000008 0.00 124.58 147. A(C 18,C 30,O 32) 124.94 0.000009 -0.01 124.94 148. A(C 18,C 30,O 34) 110.42 -0.000001 0.00 110.42 149. A(O 33,C 31,O 35) 124.35 0.000011 -0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000001 0.00 110.74 151. A(C 18,C 31,O 33) 124.85 -0.000012 -0.00 124.84 152. A(C 30,O 34,C 36) 115.97 0.000001 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 0.000001 -0.00 116.09 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000000 -0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000001 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000001 0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000001 0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000000 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 -0.000000 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000000 0.00 110.88 162. A(O 35,C 40,H 43) 105.41 -0.000001 0.00 105.41 163. A(H 41,C 40,H 42) 109.57 0.000001 -0.00 109.57 164. A(O 35,C 40,H 42) 110.07 -0.000001 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 0.000001 -0.00 109.95 166. A(P 29,O 44,C 72) 128.90 0.000038 -0.00 128.89 167. A(P 29,O 45,C 50) 118.33 0.000003 -0.01 118.31 168. A(P 29,O 46,C 61) 118.29 0.000012 -0.01 118.28 169. A(C 52,C 47,H 53) 120.04 0.000000 0.00 120.04 170. A(C 48,C 47,H 53) 120.02 0.000001 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000002 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000001 -0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000012 0.00 120.13 174. A(C 47,C 48,C 49) 120.26 0.000011 -0.00 120.26 175. A(C 50,C 49,H 55) 119.43 0.000017 -0.01 119.42 176. A(C 48,C 49,H 55) 121.72 -0.000009 0.01 121.73 177. A(C 48,C 49,C 50) 118.84 -0.000009 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 -0.000002 0.00 121.90 179. A(O 45,C 50,C 51) 119.89 -0.000063 0.01 119.90 180. A(O 45,C 50,C 49) 118.19 0.000065 -0.01 118.18 181. A(C 52,C 51,H 56) 121.51 0.000002 -0.00 121.51 182. A(C 50,C 51,H 56) 119.83 -0.000005 0.00 119.83 183. A(C 50,C 51,C 52) 118.65 0.000003 0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000011 -0.01 119.34 185. A(C 47,C 52,H 57) 120.23 -0.000009 0.01 120.24 186. A(C 47,C 52,C 51) 120.41 -0.000002 -0.00 120.41 187. A(C 63,C 58,H 64) 119.92 0.000001 0.00 119.92 188. A(C 59,C 58,H 64) 120.01 0.000001 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 -0.000002 -0.00 120.07 190. A(C 60,C 59,H 65) 119.12 0.000000 -0.01 119.11 191. A(C 58,C 59,H 65) 120.68 -0.000005 0.01 120.68 192. A(C 58,C 59,C 60) 120.20 0.000005 0.00 120.20 193. A(C 61,C 60,H 66) 120.48 0.000006 0.01 120.49 194. A(C 59,C 60,H 66) 120.83 -0.000002 -0.01 120.82 195. A(C 59,C 60,C 61) 118.69 -0.000004 0.00 118.69 196. A(C 60,C 61,C 62) 122.19 -0.000007 -0.00 122.18 197. A(O 46,C 61,C 62) 119.44 -0.000025 0.01 119.45 198. A(O 46,C 61,C 60) 118.36 0.000032 -0.01 118.36 199. A(C 63,C 62,H 67) 121.43 -0.000007 -0.00 121.42 200. A(C 61,C 62,H 67) 120.06 -0.000002 0.00 120.06 201. A(C 61,C 62,C 63) 118.51 0.000010 0.00 118.51 202. A(C 62,C 63,H 68) 119.46 0.000001 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 0.000000 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 -0.000001 -0.00 120.35 205. A(C 74,C 69,H 75) 120.04 0.000006 -0.00 120.04 206. A(C 70,C 69,H 75) 120.12 0.000001 0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000007 0.00 119.84 208. A(C 69,C 70,C 71) 120.24 0.000003 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000005 0.00 119.56 210. A(C 69,C 70,H 76) 120.21 0.000001 -0.00 120.21 211. A(C 70,C 71,C 72) 118.88 0.000005 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000003 -0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000002 0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000006 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000012 -0.00 122.20 216. A(O 44,C 72,C 71) 115.81 -0.000006 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000001 0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000000 -0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000001 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000003 -0.00 120.68 221. A(C 73,C 74,H 79) 119.22 -0.000002 0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000001 0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.71 -0.000058 0.20 -6.51 224. D(Au 28,C 1,C 0,C 13) 179.85 0.000060 -0.16 179.69 225. D(C 4,C 1,C 0,C 13) 1.33 0.000011 -0.27 1.06 226. D(C 4,C 1,C 0,C 9) 174.77 -0.000108 0.09 174.86 227. D(C 5,C 4,C 1,Au 28) 30.71 -0.000011 0.10 30.82 0.28 228. D(H 21,C 4,C 1,Au 28) 177.78 0.000011 -0.18 177.60 229. D(C 5,C 4,C 1,C 0) -150.66 0.000037 0.21 -150.46 0.34 230. D(H 21,C 4,C 1,C 0) -3.60 0.000059 -0.08 -3.67 231. D(H 6,C 5,C 4,C 1) 83.35 -0.000000 -0.17 83.18 232. D(H 7,C 5,C 4,H 21) 177.45 -0.000046 0.10 177.55 233. D(H 7,C 5,C 4,C 1) -33.88 -0.000026 -0.17 -34.05 234. D(H 6,C 5,C 4,H 21) -65.32 -0.000019 0.10 -65.22 235. D(C 18,C 5,C 4,C 1) -154.78 -0.000003 -0.18 -154.96 236. D(H 10,C 9,C 0,C 13) 58.11 -0.000045 -0.16 57.96 237. D(H 10,C 9,C 0,C 1) -116.09 0.000064 -0.48 -116.58 238. D(H 11,C 9,C 0,C 13) -58.16 -0.000003 -0.18 -58.34 239. D(H 11,C 9,C 0,C 1) 127.63 0.000106 -0.50 127.13 240. D(H 12,C 9,C 0,C 1) 4.83 -0.000003 -0.41 4.43 241. D(H 16,C 13,C 0,C 1) 91.80 -0.000026 0.41 92.21 242. D(H 14,C 13,C 0,C 9) 157.00 0.000038 0.07 157.06 243. D(H 15,C 13,C 0,C 9) 34.56 0.000059 0.05 34.61 244. D(H 14,C 13,C 0,C 1) -29.08 -0.000062 0.40 -28.68 245. D(H 15,C 13,C 0,C 1) -151.52 -0.000041 0.39 -151.13 246. D(H 20,C 17,C 3,C 22) 139.14 0.000022 -0.13 139.01 247. D(C 18,C 17,C 3,C 22) -101.92 0.000050 -0.15 -102.07 248. D(C 18,C 17,C 3,H 24) 97.74 0.000067 -0.03 97.71 249. D(H 19,C 17,C 3,H 24) -139.93 0.000029 -0.02 -139.95 250. D(H 19,C 17,C 3,C 22) 20.41 0.000011 -0.14 20.27 251. D(C 17,C 18,C 5,H 6) 173.45 -0.000037 -0.05 173.40 252. D(C 17,C 18,C 5,H 7) -68.23 -0.000027 -0.02 -68.25 253. D(C 17,C 18,C 5,C 4) 53.63 -0.000068 -0.02 53.62 254. D(C 30,C 18,C 5,H 7) 51.38 -0.000004 -0.02 51.37 255. D(C 30,C 18,C 17,H 20) -27.91 -0.000004 0.05 -27.87 256. D(C 30,C 18,C 5,C 4) 173.25 -0.000045 -0.02 173.23 257. D(C 30,C 18,C 17,C 3) -146.25 -0.000013 0.07 -146.19 258. D(C 30,C 18,C 17,H 19) 90.81 0.000011 0.05 90.86 259. D(C 5,C 18,C 17,H 20) 92.59 0.000022 0.05 92.64 260. D(C 5,C 18,C 17,H 19) -148.69 0.000037 0.05 -148.64 261. D(C 5,C 18,C 17,C 3) -25.75 0.000013 0.07 -25.68 262. D(C 30,C 18,C 5,H 6) -66.94 -0.000014 -0.04 -66.98 263. D(H 27,C 22,C 3,H 24) 172.28 0.000023 -0.02 172.25 264. D(H 27,C 22,C 3,C 17) 12.52 0.000041 0.10 12.62 265. D(C 23,C 22,C 3,H 24) -12.81 0.000065 -0.01 -12.83 266. D(C 23,C 22,C 3,C 17) -172.57 0.000083 0.11 -172.46 267. D(H 26,C 23,C 22,H 27) 2.37 -0.000009 0.06 2.44 268. D(H 26,C 23,C 22,C 3) -172.51 -0.000052 0.06 -172.45 269. D(C 2,C 23,C 22,H 27) 177.67 0.000054 0.09 177.76 270. D(C 2,C 23,C 22,C 3) 2.79 0.000011 0.08 2.87 271. D(H 26,C 23,C 2,H 25) -176.39 0.000061 -0.10 -176.49 272. D(H 26,C 23,C 2,H 8) 0.08 -0.000131 0.25 0.33 273. D(C 22,C 23,C 2,H 25) 8.43 -0.000002 -0.12 8.31 274. D(C 22,C 23,C 2,H 8) -175.10 -0.000194 0.23 -174.87 275. D(P 29,Au 28,C 1,C 4) 26.11 -0.000101 -0.73 25.38 276. D(P 29,Au 28,C 1,C 0) -152.42 -0.000151 -0.84 -153.26 277. D(O 46,P 29,Au 28,C 1) -67.57 -0.000051 0.89 -66.68 278. D(O 45,P 29,Au 28,C 1) 48.52 -0.000088 0.89 49.42 279. D(O 44,P 29,Au 28,C 1) 167.77 -0.000063 0.92 168.69 280. D(O 34,C 30,C 18,C 17) -70.17 -0.000005 -0.07 -70.24 281. D(O 34,C 30,C 18,C 5) 172.83 0.000007 -0.04 172.79 282. D(O 32,C 30,C 18,C 31) -131.00 -0.000004 -0.07 -131.07 283. D(O 32,C 30,C 18,C 17) 107.13 -0.000002 -0.09 107.05 284. D(O 32,C 30,C 18,C 5) -9.86 0.000011 -0.06 -9.92 285. D(O 33,C 31,C 18,C 5) 103.93 -0.000028 -0.01 103.92 286. D(O 35,C 31,C 18,C 17) 170.97 0.000027 0.03 170.99 287. D(O 35,C 31,C 18,C 5) -73.10 -0.000022 -0.02 -73.11 288. D(O 33,C 31,C 18,C 30) -133.61 0.000002 0.01 -133.60 289. D(O 33,C 31,C 18,C 17) -12.00 0.000021 0.03 -11.97 290. D(C 36,O 34,C 30,C 18) 178.54 0.000004 -0.02 178.52 291. D(C 36,O 34,C 30,O 32) 1.22 -0.000000 0.00 1.23 292. D(C 40,O 35,C 31,O 33) 1.26 0.000002 0.01 1.27 293. D(C 40,O 35,C 31,C 18) 178.31 -0.000005 0.01 178.32 294. D(H 39,C 36,O 34,C 30) -60.22 -0.000001 0.01 -60.21 295. D(H 38,C 36,O 34,C 30) 60.54 0.000000 0.01 60.55 296. D(H 37,C 36,O 34,C 30) -179.87 0.000001 0.01 -179.86 297. D(H 43,C 40,O 35,C 31) -179.74 0.000001 -0.05 -179.79 298. D(H 42,C 40,O 35,C 31) -60.10 -0.000000 -0.05 -60.15 299. D(H 41,C 40,O 35,C 31) 60.69 0.000001 -0.05 60.64 300. D(C 72,O 44,P 29,O 46) 31.88 -0.000011 -0.00 31.88 301. D(C 72,O 44,P 29,O 45) -72.92 0.000032 -0.01 -72.92 302. D(C 72,O 44,P 29,Au 28) 160.94 -0.000001 -0.04 160.90 303. D(C 50,O 45,P 29,O 46) 91.66 -0.000049 0.18 91.84 304. D(C 50,O 45,P 29,O 44) -158.80 -0.000047 0.17 -158.63 305. D(C 50,O 45,P 29,Au 28) -32.60 -0.000040 0.19 -32.41 306. D(C 61,O 46,P 29,O 45) -160.13 -0.000028 -0.10 -160.23 307. D(C 61,O 46,P 29,O 44) 93.52 -0.000026 -0.10 93.42 308. D(C 61,O 46,P 29,Au 28) -35.72 -0.000023 -0.07 -35.79 309. D(H 54,C 48,C 47,H 53) -0.01 -0.000001 0.01 -0.00 310. D(H 54,C 48,C 47,C 52) 179.01 0.000002 -0.02 178.98 311. D(C 49,C 48,C 47,H 53) -179.36 -0.000006 0.02 -179.34 312. D(C 49,C 48,C 47,C 52) -0.35 -0.000003 -0.00 -0.35 313. D(H 55,C 49,C 48,H 54) -0.27 0.000010 -0.05 -0.32 314. D(H 55,C 49,C 48,C 47) 179.09 0.000015 -0.07 179.02 315. D(C 50,C 49,C 48,H 54) -179.34 0.000002 -0.02 -179.35 316. D(C 50,C 49,C 48,C 47) 0.02 0.000007 -0.04 -0.01 317. D(C 51,C 50,C 49,H 55) -178.74 -0.000011 0.08 -178.66 318. D(C 51,C 50,C 49,C 48) 0.35 -0.000004 0.04 0.39 319. D(O 45,C 50,C 49,H 55) -0.37 -0.000014 0.08 -0.29 320. D(O 45,C 50,C 49,C 48) 178.72 -0.000007 0.05 178.77 321. D(C 51,C 50,O 45,P 29) -78.50 0.000001 0.05 -78.44 322. D(C 49,C 50,O 45,P 29) 103.10 0.000003 0.05 103.15 323. D(H 56,C 51,C 50,C 49) 178.37 0.000002 -0.03 178.34 324. D(H 56,C 51,C 50,O 45) 0.03 0.000003 -0.03 -0.00 325. D(C 52,C 51,C 50,C 49) -0.39 -0.000003 -0.01 -0.40 326. D(C 52,C 51,C 50,O 45) -178.73 -0.000001 -0.02 -178.74 327. D(H 57,C 52,C 51,H 56) 0.37 0.000004 -0.04 0.33 328. D(H 57,C 52,C 51,C 50) 179.10 0.000008 -0.06 179.05 329. D(C 47,C 52,C 51,H 56) -178.68 0.000002 -0.01 -178.70 330. D(C 47,C 52,C 51,C 50) 0.05 0.000006 -0.03 0.02 331. D(H 57,C 52,C 47,H 53) 0.28 -0.000003 0.04 0.32 332. D(H 57,C 52,C 47,C 48) -178.73 -0.000006 0.07 -178.67 333. D(C 51,C 52,C 47,H 53) 179.33 -0.000001 0.01 179.34 334. D(C 51,C 52,C 47,C 48) 0.31 -0.000004 0.04 0.35 335. D(H 65,C 59,C 58,H 64) 0.02 0.000004 0.00 0.02 336. D(H 65,C 59,C 58,C 63) 179.55 0.000004 0.00 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000000 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000000 0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.36 -0.000002 0.02 -0.35 340. D(H 66,C 60,C 59,C 58) 179.49 0.000002 0.02 179.50 341. D(C 61,C 60,C 59,H 65) -179.96 -0.000005 0.00 -179.96 342. D(C 61,C 60,C 59,C 58) -0.12 -0.000002 0.01 -0.11 343. D(C 62,C 61,C 60,H 66) -179.06 -0.000002 -0.02 -179.07 344. D(C 62,C 61,C 60,C 59) 0.55 0.000001 -0.01 0.54 345. D(O 46,C 61,C 60,H 66) -0.06 -0.000004 -0.01 -0.07 346. D(O 46,C 61,C 60,C 59) 179.54 -0.000001 -0.00 179.54 347. D(C 62,C 61,O 46,P 29) -82.03 -0.000025 0.21 -81.82 348. D(C 60,C 61,O 46,P 29) 98.94 -0.000024 0.21 99.15 349. D(C 63,C 62,C 61,O 46) -179.53 0.000002 -0.01 -179.53 350. D(H 67,C 62,C 61,C 60) 178.63 -0.000004 0.01 178.64 351. D(H 67,C 62,C 61,O 46) -0.35 -0.000002 0.00 -0.35 352. D(C 63,C 62,C 61,C 60) -0.54 0.000001 0.00 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 0.000003 -0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000002 0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.05 0.000003 -0.00 -179.06 356. D(C 58,C 63,C 62,C 61) 0.11 -0.000002 0.01 0.12 357. D(H 68,C 63,C 58,H 64) 0.11 0.000002 -0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.41 0.000001 -0.00 -179.42 359. D(C 62,C 63,C 58,H 64) 179.83 0.000002 -0.01 179.83 360. D(C 62,C 63,C 58,C 59) 0.30 0.000001 -0.01 0.30 361. D(H 76,C 70,C 69,H 75) 0.06 -0.000002 0.01 0.07 362. D(H 76,C 70,C 69,C 74) -179.67 -0.000001 0.01 -179.66 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000004 0.01 -179.93 364. D(C 71,C 70,C 69,C 74) 0.32 -0.000003 0.01 0.33 365. D(H 77,C 71,C 70,H 76) 0.15 0.000001 -0.00 0.15 366. D(H 77,C 71,C 70,C 69) -179.84 0.000003 -0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.97 -0.000000 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 0.000002 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.34 -0.000001 -0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.48 0.000001 -0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.46 0.000004 -0.01 0.45 372. D(O 44,C 72,C 71,C 70) -179.36 0.000005 -0.01 -179.37 373. D(C 73,C 72,O 44,P 29) 38.82 -0.000003 -0.07 38.74 374. D(C 71,C 72,O 44,P 29) -142.31 -0.000008 -0.07 -142.38 375. D(H 78,C 73,C 72,C 71) -179.01 0.000001 -0.00 -179.02 376. D(H 78,C 73,C 72,O 44) -0.21 -0.000005 0.01 -0.20 377. D(C 74,C 73,C 72,C 71) 0.67 -0.000002 0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.48 -0.000007 0.01 179.49 379. D(H 79,C 74,C 73,H 78) -0.42 -0.000001 -0.00 -0.42 380. D(H 79,C 74,C 73,C 72) 179.89 0.000002 -0.01 179.88 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000002 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 0.000000 -0.00 -0.37 383. D(H 79,C 74,C 69,H 75) -0.11 0.000001 -0.00 -0.11 384. D(H 79,C 74,C 69,C 70) 179.62 0.000000 0.00 179.62 385. D(C 73,C 74,C 69,H 75) -179.86 0.000003 -0.01 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 0.000002 -0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.049 %) Internal coordinates : 0.000 s ( 0.094 %) B/P matrices and projection : 0.037 s (39.290 %) Hessian update/contruction : 0.015 s (15.687 %) Making the step : 0.035 s (37.660 %) Converting the step to Cartesian: 0.003 s ( 3.630 %) Storing new data : 0.000 s ( 0.082 %) Checking convergence : 0.000 s ( 0.186 %) Final printing : 0.003 s ( 3.323 %) Total time : 0.093 s Time for energy+gradient : 1.905 s Time for complete geometry iter : 2.266 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.573512 -0.633484 -3.592126 C -0.359027 -0.638586 -2.239206 C 2.429328 -0.338701 -3.397224 C 1.803157 -1.997505 -1.011558 C -0.194126 -1.901261 -1.586991 C -0.597737 -2.106435 -0.150484 H -1.670872 -2.316453 -0.125722 H -0.433227 -1.199816 0.433494 H 2.565500 0.214583 -4.317372 C -0.867888 0.635147 -4.327889 H -1.872079 0.578992 -4.759057 H -0.183154 0.754024 -5.171311 H -0.810581 1.512570 -3.687072 C -0.675049 -1.854866 -4.465392 H -0.112809 -2.714773 -4.110422 H -0.342027 -1.622489 -5.476790 H -1.726218 -2.150830 -4.541670 C 1.695835 -2.897511 0.200478 C 0.212876 -3.252886 0.455941 H 2.284286 -3.803739 0.073708 H 2.086909 -2.355077 1.062248 H -0.307173 -2.801989 -2.184813 C 2.200795 -2.475384 -2.236029 C 2.476991 -1.682271 -3.393425 H 1.878818 -0.934223 -0.810004 H 2.306357 0.239327 -2.491580 H 2.658737 -2.213657 -4.319870 H 2.231304 -3.555863 -2.351689 Au -0.215054 1.069878 -1.065962 P 0.065839 2.840509 0.363498 C -0.042923 -3.386248 1.948320 C -0.154295 -4.556401 -0.248736 O -0.649365 -2.589249 2.618408 O 0.530674 -5.111303 -1.072956 O 0.547917 -4.480277 2.425106 O -1.363169 -4.967365 0.121581 C 0.408855 -4.706313 3.842730 H 0.947981 -5.625625 4.043506 H -0.642910 -4.809655 4.101033 H 0.839645 -3.875309 4.397305 C -1.842939 -6.174998 -0.506091 H -1.175641 -7.002954 -0.276668 H -1.897621 -6.039037 -1.584145 H -2.828639 -6.345475 -0.087359 O -0.410490 4.245548 -0.192437 O 1.583585 3.137934 0.800808 O -0.618760 2.666728 1.804692 C 4.256971 -0.031412 1.124272 C 4.285711 0.799875 0.010108 C 3.387245 1.852040 -0.100860 C 2.467512 2.055018 0.914573 C 2.425634 1.245296 2.035924 C 3.331413 0.195018 2.133981 H 4.966369 -0.844271 1.211877 H 5.016843 0.636200 -0.771357 H 3.398526 2.523298 -0.950232 H 1.710325 1.450752 2.821945 H 3.318835 -0.436176 3.013886 C -4.241743 0.641300 2.059099 C -3.053041 -0.017084 2.347191 C -1.843263 0.656650 2.260340 C -1.849822 1.986815 1.881099 C -3.019972 2.665881 1.597815 C -4.223846 1.978911 1.688830 H -5.183820 0.113655 2.130536 H -3.056039 -1.057896 2.643914 H -0.911597 0.155645 2.490324 H -2.986912 3.713401 1.325295 H -5.149623 2.496281 1.473078 C -1.411695 7.755156 1.791766 C -2.124305 7.332740 0.677662 C -1.777535 6.155577 0.031958 C -0.713590 5.415795 0.516875 C 0.018574 5.820480 1.618507 C -0.344838 6.999769 2.255767 H -1.684578 8.673376 2.294733 H -2.954284 7.920250 0.307299 H -2.315465 5.806111 -0.839466 H 0.856379 5.236121 1.972201 H 0.217527 7.328195 3.120255 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.083781 -1.197111 -6.788134 1 C 6.0000 0 12.011 -0.678463 -1.206752 -4.231486 2 C 6.0000 0 12.011 4.590765 -0.640052 -6.419824 3 C 6.0000 0 12.011 3.407473 -3.774738 -1.911567 4 C 6.0000 0 12.011 -0.366845 -3.592862 -2.998979 5 C 6.0000 0 12.011 -1.129558 -3.980586 -0.284374 6 H 1.0000 0 1.008 -3.157490 -4.377462 -0.237580 7 H 1.0000 0 1.008 -0.818680 -2.267324 0.819185 8 H 1.0000 0 1.008 4.848093 0.405502 -8.158651 9 C 6.0000 0 12.011 -1.640071 1.200253 -8.178524 10 H 1.0000 0 1.008 -3.537717 1.094136 -8.993314 11 H 1.0000 0 1.008 -0.346111 1.424899 -9.772361 12 H 1.0000 0 1.008 -1.531775 2.858343 -6.967555 13 C 6.0000 0 12.011 -1.275657 -3.505188 -8.438368 14 H 1.0000 0 1.008 -0.213178 -5.130178 -7.767571 15 H 1.0000 0 1.008 -0.646337 -3.066061 -10.349634 16 H 1.0000 0 1.008 -3.262080 -4.064480 -8.582513 17 C 6.0000 0 12.011 3.204663 -5.475502 0.378848 18 C 6.0000 0 12.011 0.402278 -6.147064 0.861603 19 H 1.0000 0 1.008 4.316675 -7.188026 0.139287 20 H 1.0000 0 1.008 3.943687 -4.450450 2.007357 21 H 1.0000 0 1.008 -0.580473 -5.294991 -4.128698 22 C 6.0000 0 12.011 4.158899 -4.677798 -4.225483 23 C 6.0000 0 12.011 4.680835 -3.179032 -6.412644 24 H 1.0000 0 1.008 3.550451 -1.765426 -1.530686 25 H 1.0000 0 1.008 4.358383 0.452263 -4.708404 26 H 1.0000 0 1.008 5.024284 -4.183206 -8.163371 27 H 1.0000 0 1.008 4.216554 -6.719607 -4.444048 28 Au 79.0000 0 196.966 -0.406393 2.021776 -2.014375 29 P 15.0000 0 30.974 0.124417 5.367783 0.686911 30 C 6.0000 0 12.011 -0.081113 -6.399082 3.681791 31 C 6.0000 0 12.011 -0.291576 -8.610350 -0.470042 32 O 8.0000 0 15.999 -1.227122 -4.892972 4.948074 33 O 8.0000 0 15.999 1.002829 -9.658963 -2.027593 34 O 8.0000 0 15.999 1.035413 -8.466496 4.582786 35 O 8.0000 0 15.999 -2.576016 -9.386959 0.229755 36 C 6.0000 0 12.011 0.772624 -8.893643 7.261708 37 H 1.0000 0 1.008 1.791424 -10.630890 7.641119 38 H 1.0000 0 1.008 -1.214923 -9.088930 7.749830 39 H 1.0000 0 1.008 1.586700 -7.323272 8.309702 40 C 6.0000 0 12.011 -3.482649 -11.669054 -0.956373 41 H 1.0000 0 1.008 -2.221640 -13.233666 -0.522827 42 H 1.0000 0 1.008 -3.585984 -11.412126 -2.993600 43 H 1.0000 0 1.008 -5.345352 -11.991210 -0.165085 44 O 8.0000 0 15.999 -0.775714 8.022922 -0.363654 45 O 8.0000 0 15.999 2.992542 5.929837 1.513307 46 O 8.0000 0 15.999 -1.169287 5.039387 3.410374 47 C 6.0000 0 12.011 8.044510 -0.059361 2.124566 48 C 6.0000 0 12.011 8.098820 1.511545 0.019101 49 C 6.0000 0 12.011 6.400966 3.499849 -0.190598 50 C 6.0000 0 12.011 4.662922 3.883422 1.728293 51 C 6.0000 0 12.011 4.583784 2.353269 3.847339 52 C 6.0000 0 12.011 6.295459 0.368532 4.032639 53 H 1.0000 0 1.008 9.385076 -1.595441 2.290116 54 H 1.0000 0 1.008 9.480460 1.202243 -1.457653 55 H 1.0000 0 1.008 6.422283 4.768343 -1.795679 56 H 1.0000 0 1.008 3.232046 2.741523 5.332702 57 H 1.0000 0 1.008 6.271688 -0.824254 5.695419 58 C 6.0000 0 12.011 -8.015733 1.211881 3.891133 59 C 6.0000 0 12.011 -5.769412 -0.032285 4.435547 60 C 6.0000 0 12.011 -3.483263 1.240889 4.271424 61 C 6.0000 0 12.011 -3.495657 3.754536 3.554761 62 C 6.0000 0 12.011 -5.706920 5.037786 3.019432 63 C 6.0000 0 12.011 -7.981912 3.739600 3.191427 64 H 1.0000 0 1.008 -9.796000 0.214778 4.026130 65 H 1.0000 0 1.008 -5.775077 -1.999133 4.996273 66 H 1.0000 0 1.008 -1.722669 0.294127 4.706030 67 H 1.0000 0 1.008 -5.644446 7.017311 2.504445 68 H 1.0000 0 1.008 -9.731377 4.717288 2.783715 69 C 6.0000 0 12.011 -2.667716 14.655122 3.385946 70 C 6.0000 0 12.011 -4.014354 13.856870 1.280596 71 C 6.0000 0 12.011 -3.359055 11.632355 0.060391 72 C 6.0000 0 12.011 -1.348490 10.234370 0.976752 73 C 6.0000 0 12.011 0.035100 10.999112 3.058535 74 C 6.0000 0 12.011 -0.651650 13.227647 4.262782 75 H 1.0000 0 1.008 -3.183391 16.390304 4.336417 76 H 1.0000 0 1.008 -5.582788 14.967102 0.580712 77 H 1.0000 0 1.008 -4.375595 10.971959 -1.586361 78 H 1.0000 0 1.008 1.618321 9.894835 3.726920 79 H 1.0000 0 1.008 0.411066 13.848281 5.896428 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369825596598 0.00000000 0.00000000 C 1 2 0 3.023563024285 77.36100148 0.00000000 C 2 1 3 2.833517655035 123.31074147 319.36760288 C 2 1 3 1.430707870768 118.13666391 266.97717219 C 5 2 1 1.506170608622 121.60910368 209.54259257 H 6 5 2 1.093773072003 108.09923146 83.18011766 H 6 5 2 1.090895665036 110.91228698 325.94804412 H 3 1 2 1.082283414326 96.89176972 208.89025914 C 1 2 3 1.495803143367 121.31801895 267.88678513 H 10 1 2 1.094284592341 109.32265029 243.42470121 H 10 1 2 1.092865172808 110.39950163 127.13147823 H 10 1 2 1.088026689760 112.57467415 4.42627170 C 1 2 3 1.504884346118 125.49754462 94.07759858 H 14 1 2 1.086995223553 114.68674120 331.32146640 H 14 1 2 1.089875793512 110.17208147 208.86559091 H 14 1 2 1.094700995806 108.94441602 92.20670521 C 4 2 1 1.513458874323 125.31384681 227.05365258 C 6 5 2 1.529442546657 109.77006346 205.04198968 H 18 4 2 1.087931871426 111.32612156 136.51574740 H 18 4 2 1.090789693532 108.15279815 255.25969465 H 5 2 1 1.086959239256 117.94543121 356.32775073 C 4 2 1 1.373249894251 90.08752074 357.42489948 C 3 1 2 1.344421003787 86.44297160 88.49140717 H 4 2 1 1.084857840579 70.34618509 118.49512751 H 3 1 2 1.081401997457 89.60819396 325.99028531 H 24 3 1 1.083375731130 119.58482807 96.23702079 H 23 4 2 1.087079381454 116.67137223 239.66537341 Au 2 1 3 2.077517165697 124.44065785 85.60573275 P 29 2 1 2.292899322217 174.62646883 206.74041561 C 19 6 5 1.520004608816 111.46100850 173.23238625 C 19 6 5 1.526608648264 109.24132018 294.67712317 O 31 19 6 1.204988577213 124.93539155 350.07970634 O 32 19 6 1.206830305674 124.84439673 103.91942083 O 31 19 6 1.331658542931 110.42285304 172.79311980 O 32 19 6 1.329436532959 110.73684077 286.88508553 C 35 31 19 1.442251616264 115.97014496 178.52420252 H 37 35 31 1.084482279654 105.47962460 180.14098387 H 37 35 31 1.087937900907 109.96656948 60.55211394 H 37 35 31 1.087980484744 110.06826741 299.79385919 C 36 32 19 1.443096660127 116.09372133 178.32385322 H 41 36 32 1.087857069565 109.95281949 60.64295017 H 41 36 32 1.087968760339 110.06687451 299.84947856 H 41 36 32 1.084436864328 105.41427223 180.21298120 O 30 29 2 1.584325563665 115.41972532 168.69050892 O 30 29 2 1.607250919043 115.35410097 49.41876858 O 30 29 2 1.604966458488 115.08392343 293.32025978 C 21 18 4 3.180005079665 128.56789174 332.92498096 C 48 21 18 1.390405062316 115.80750185 31.56129302 C 49 48 21 1.388022242180 120.25779814 81.96093969 C 50 49 48 1.384996165385 118.83772211 0.00000000 C 51 50 49 1.383774110769 121.90189858 0.39336544 C 48 21 18 1.388322971907 71.24139011 146.47253226 H 48 21 18 1.082431609363 84.26538627 270.90126701 H 49 48 21 1.082604248290 120.13202656 261.30051522 H 50 49 48 1.082657894255 121.73307998 179.02148811 H 52 51 50 1.082453824819 119.82625631 178.34005025 H 53 48 21 1.082958147438 120.23881225 71.76203280 C 47 30 29 4.158496314981 118.63921136 324.59643747 C 59 47 30 1.389056618962 59.86647448 98.57266703 C 60 59 47 1.387452466739 120.20078919 359.87954502 C 61 60 59 1.383186578462 118.68573681 359.88755775 C 62 61 60 1.382256048171 122.18450015 0.54193946 C 59 47 30 1.388028237282 60.20357158 278.39628931 H 59 47 30 1.082136946884 179.71862000 163.33303152 H 60 59 47 1.082285279481 120.68431383 179.72497209 H 61 60 59 1.082543406457 120.82281180 179.50156223 H 63 62 61 1.082893020726 120.06337209 178.63951854 H 64 59 47 1.082258672646 120.18755714 180.40582335 C 45 30 29 4.154133715431 130.85135910 159.49494607 C 70 45 30 1.388335567310 58.89259867 218.90124609 C 71 70 45 1.386684973676 120.23849321 0.23536525 C 72 71 70 1.383618645826 118.88046766 359.96778273 C 73 72 71 1.383267018870 121.98535219 359.51672499 C 70 45 30 1.387115617010 60.94336614 38.99600173 H 70 45 30 1.081927718423 179.00222846 210.46451155 H 71 70 45 1.082220873961 120.20527959 180.23994804 H 72 71 70 1.082069302461 121.65776316 180.15235725 H 74 73 72 1.080967521497 120.84150217 180.98451382 H 75 70 45 1.082338696617 120.10290003 179.71523268 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588595228806 0.00000000 0.00000000 C 1 2 0 5.713706064549 77.36100148 0.00000000 C 2 1 3 5.354572363647 123.31074147 319.36760288 C 2 1 3 2.703646053398 118.13666391 266.97717219 C 5 2 1 2.846249961258 121.60910368 209.54259257 H 6 5 2 2.066931558743 108.09923146 83.18011766 H 6 5 2 2.061494047600 110.91228698 325.94804412 H 3 1 2 2.045219252362 96.89176972 208.89025914 C 1 2 3 2.826658291223 121.31801895 267.88678513 H 10 1 2 2.067898192094 109.32265029 243.42470121 H 10 1 2 2.065215877907 110.39950163 127.13147823 H 10 1 2 2.056072470043 112.57467415 4.42627170 C 1 2 3 2.843819277389 125.49754462 94.07759858 H 14 1 2 2.054123281396 114.68674120 331.32146640 H 14 1 2 2.059566769728 110.17208147 208.86559091 H 14 1 2 2.068685080605 108.94441602 92.20670521 C 4 2 1 2.860022787423 125.31384681 227.05365258 C 6 5 2 2.890227550749 109.77006346 205.04198968 H 18 4 2 2.055893289360 111.32612156 136.51574740 H 18 4 2 2.061293790479 108.15279815 255.25969465 H 5 2 1 2.054055280929 117.94543121 356.32775073 C 4 2 1 2.595066213571 90.08752074 357.42489948 C 3 1 2 2.540587505850 86.44297160 88.49140717 H 4 2 1 2.050084212931 70.34618509 118.49512751 H 3 1 2 2.043553615869 89.60819396 325.99028531 H 24 3 1 2.047283431973 119.58482807 96.23702079 H 23 4 2 2.054282316780 116.67137223 239.66537341 Au 2 1 3 3.925938481687 124.44065785 85.60573275 P 29 2 1 4.332951771644 174.62646883 206.74041561 C 19 6 5 2.872392432961 111.46100850 173.23238625 C 19 6 5 2.884872258895 109.24132018 294.67712317 O 31 19 6 2.277098405437 124.93539155 350.07970634 O 32 19 6 2.280578767841 124.84439673 103.91942083 O 31 19 6 2.516469950036 110.42285304 172.79311980 O 32 19 6 2.512270959722 110.73684077 286.88508553 C 35 31 19 2.725460570945 115.97014496 178.52420252 H 37 35 31 2.049374505636 105.47962460 180.14098387 H 37 35 31 2.055904683428 109.96656948 60.55211394 H 37 35 31 2.055985155217 110.06826741 299.79385919 C 36 32 19 2.727057472417 116.09372133 178.32385322 H 41 36 32 2.055751934327 109.95281949 60.64295017 H 41 36 32 2.055962999303 110.06687451 299.84947856 H 41 36 32 2.049288683109 105.41427223 180.21298120 O 30 29 2 2.993941422298 115.41972532 168.69050892 O 30 29 2 3.037264065485 115.35410097 49.41876858 O 30 29 2 3.032947060672 115.08392343 293.32025978 C 21 18 4 6.009338705046 128.56789174 332.92498096 C 48 21 18 2.627484782994 115.80750185 31.56129302 C 49 48 21 2.622981905511 120.25779814 81.96093969 C 50 49 48 2.617263449110 118.83772211 0.00000000 C 51 50 49 2.614954100564 121.90189858 0.39336544 C 48 21 18 2.623550202336 71.24139011 146.47253226 H 48 21 18 2.045499300395 84.26538627 270.90126701 H 49 48 21 2.045825540688 120.13202656 261.30051522 H 50 49 48 2.045926916869 121.73307998 179.02148811 H 52 51 50 2.045541281523 119.82625631 178.34005025 H 53 48 21 2.046494313156 120.23881225 71.76203280 C 47 30 29 7.858419164235 118.63921136 324.59643747 C 59 47 30 2.624936594348 59.86647448 98.57266703 C 60 59 47 2.621905185971 120.20078919 359.87954502 C 61 60 59 2.613843825409 118.68573681 359.88755775 C 62 61 60 2.612085377999 122.18450015 0.54193946 C 59 47 30 2.622993234612 60.20357158 278.39628931 H 59 47 30 2.044942469008 179.71862000 163.33303152 H 60 59 47 2.045222776994 120.68431383 179.72497209 H 61 60 59 2.045710566286 120.82281180 179.50156223 H 63 62 61 2.046371241506 120.06337209 178.63951854 H 64 59 47 2.045172497362 120.18755714 180.40582335 C 45 30 29 7.850175045853 130.85135910 159.49494607 C 70 45 30 2.623574004198 58.89259867 218.90124609 C 71 70 45 2.620454834272 120.23849321 0.23536525 C 72 71 70 2.614660314398 118.88046766 359.96778273 C 73 72 71 2.613995835750 121.98535219 359.51672499 C 70 45 30 2.621268632234 60.94336614 38.99600173 H 70 45 30 2.044547084517 179.00222846 210.46451155 H 71 70 45 2.045101068199 120.20527959 180.23994804 H 72 71 70 2.044814639575 121.65776316 180.15235725 H 74 73 72 2.042732575294 120.84150217 180.98451382 H 75 70 45 2.045323720751 120.10290003 179.71523268 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.924 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430581637 Eh Current gradient norm .... 0.000684801 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045381527 -0.000619892 0.000699586 0.000845716 0.001269984 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04538153 and components: 1. -0.02326619 2. 0.14808126 3. 0.04772894 4. -0.00830276 5. -0.00214304 6. -0.00768207 7. 0.03763027 8. -0.00200536 9. -0.00213462 10. 0.00021317 11. 0.00330214 12. 0.02764328 13. -0.00254934 14. 0.00377682 15. -0.00212426 16. 0.04946053 17. -0.04849477 18. -0.03278901 19. -0.00111280 20. -0.00117923 21. -0.00124816 22. 0.15426509 23. -0.16058815 24. 0.09509313 25. -0.00566439 26. -0.00588138 27. -0.00611048 28. -0.00144920 29. -0.00936956 30. 0.00625160 31. -0.00157684 32. -0.00068628 33. -0.00102007 34. 0.00193501 35. 0.00021382 36. -0.00385435 37. 0.00013436 38. 0.00000737 39. 0.00004073 40. -0.00000561 41. 0.00029472 42. 0.00006528 43. -0.00014972 44. -0.00017582 45. -0.00317086 46. -0.00080957 47. -0.00499728 48. -0.00044609 49. 0.00068829 50. 0.00147607 51. 0.00448000 52. -0.00029031 53. 0.00018605 54. 0.00002072 55. -0.00007759 56. -0.00006454 57. 0.00003978 58. 0.03600373 59. 0.00013269 60. -0.00024823 61. -0.02884853 62. -0.00004648 63. -0.00000884 64. -0.00197989 65. 0.00285590 66. -0.00005794 67. -0.00017650 68. 0.00033250 69. -0.00000032 70. -0.00079933 71. 0.00410560 72. -0.00113054 73. -0.00008897 74. -0.00003184 75. 0.00041288 76. 0.00052576 77. 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139. 0.00116402 140. 0.01196483 141. -0.00194822 142. 0.02405246 143. 0.00754993 144. -0.03455354 145. -0.00575148 146. 0.00013513 147. -0.00066364 148. 0.00068808 149. 0.00310933 150. 0.00256368 151. -0.00557823 152. 0.00062713 153. 0.00123052 154. -0.00024880 155. -0.00003105 156. 0.00002064 157. -0.00001881 158. 0.00010653 159. 0.00017518 160. -0.00014400 161. -0.00013521 162. -0.00031550 163. 0.00087139 164. -0.00027670 165. -0.00005623 166. 0.01002419 167. -0.01719168 168. -0.00720801 169. -0.00065372 170. 0.00083417 171. -0.00015291 172. -0.00032422 173. 0.00010083 174. 0.00024129 175. 0.00291899 176. -0.00263231 177. -0.00017391 178. -0.00043992 179. -0.00287572 180. 0.00349322 181. 0.00012984 182. -0.00037085 183. 0.00024239 184. 0.00051019 185. -0.00080580 186. 0.00031703 187. -0.00025664 188. -0.00045043 189. 0.00070837 190. -0.00130132 191. 0.00244020 192. -0.00113550 193. -0.00329671 194. 0.00290760 195. 0.00039042 196. 0.00118701 197. -0.00031517 198. -0.00083935 199. -0.00002889 200. 0.00104798 201. -0.00102259 202. 0.00005663 203. 0.00007675 204. -0.00013144 205. 0.00123271 206. 0.00001263 207. -0.00124988 208. 0.00087777 209. -0.00068468 210. -0.00019322 211. -0.00015328 212. 0.00060641 213. -0.00045895 214. -0.00003802 215. -0.00064920 216. 0.00061121 217. 0.00014318 218. -0.00026422 219. 0.00010953 220. 0.00043728 221. -0.00035376 222. -0.00008999 223. -0.00881440 224. 0.07364845 225. 0.01293043 226. -0.06953242 227. 0.28428718 228. -0.10343069 229. 0.33960971 230. -0.04810816 231. -0.19269225 232. 0.13873719 233. -0.23232924 234. 0.17837418 235. -0.15755343 236. -0.05917875 237. 0.01527345 238. -0.04987839 239. 0.02457381 240. 0.01038300 241. -0.01729096 242. 0.04094618 243. 0.06352069 244. -0.03574336 245. -0.01316885 246. -0.09489379 247. -0.12561611 248. 0.20059655 249. 0.19923222 250. -0.12698044 251. -0.08255893 252. -0.04997619 253. -0.13684444 254. -0.02970076 255. -0.04800117 256. -0.11656901 257. -0.02576897 258. -0.00787444 259. -0.03718785 260. 0.00293888 261. -0.01495566 262. -0.06228350 263. -0.15954595 264. 0.17810099 265. -0.19169640 266. 0.14595055 267. 0.04069961 268. 0.07730276 269. -0.01237616 270. 0.02422699 271. 0.16581553 272. -0.05121207 273. 0.21721984 274. 0.00019224 275. -0.01866128 276. -0.08327196 277. -0.02351861 278. -0.01574796 279. -0.03738108 280. -0.04177307 281. 0.04397609 282. 0.00798073 283. -0.03814889 284. 0.04760027 285. -0.06125350 286. 0.06467488 287. -0.06361217 288. -0.00709869 289. 0.06703355 290. 0.00570438 291. 0.00212456 292. -0.00213315 293. -0.00007794 294. 0.00103974 295. 0.00110862 296. 0.00080903 297. 0.00021415 298. -0.00028459 299. 0.00058501 300. 0.00382366 301. -0.01136024 302. 0.03017646 303. 0.00641903 304. 0.01003426 305. -0.01265958 306. -0.00270000 307. -0.01466174 308. -0.02390492 309. 0.00065634 310. 0.00259106 311. -0.00114438 312. 0.00079034 313. 0.00864958 314. 0.01044361 315. 0.00036590 316. 0.00215992 317. -0.01264801 318. -0.00460410 319. -0.00459717 320. 0.00344674 321. -0.03798541 322. -0.04589403 323. 0.00416661 324. -0.00410314 325. 0.00395689 326. -0.00431285 327. 0.00067187 328. 0.00087954 329. -0.00108036 330. -0.00087270 331. -0.00127348 332. -0.00322232 333. 0.00050462 334. -0.00144422 335. 0.00145870 336. 0.00165848 337. 0.00005276 338. 0.00025254 339. -0.00207891 340. -0.00068908 341. -0.00229969 342. -0.00090986 343. 0.00055331 344. 0.00080424 345. 0.00269298 346. 0.00294391 347. 0.00193588 348. -0.00016111 349. -0.00216744 350. -0.00021396 351. -0.00236817 352. -0.00001323 353. 0.00001932 354. -0.00017455 355. -0.00047697 356. -0.00067085 357. 0.00025083 358. 0.00005223 359. 0.00075070 360. 0.00055210 361. -0.00095458 362. 0.00015573 363. -0.00251207 364. -0.00140176 365. 0.00074615 366. 0.00229357 367. -0.00160475 368. -0.00005733 369. -0.00081027 370. 0.00148991 371. 0.00361890 372. 0.00591908 373. -0.00402810 374. -0.00845842 375. 0.00094400 376. -0.00375408 377. -0.00141548 378. -0.00611355 379. -0.00080797 380. 0.00154802 381. -0.00244407 382. -0.00008808 383. 0.00093952 384. -0.00017321 385. 0.00259086 386. 0.00147812 Lambda that maximizes along the TS mode: 0.00000022 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000136 step = -0.05061853 In cycle 2: lambdaN = -0.00000228 step = 0.00000092 In cycle 3: lambdaN = -0.00000228 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0506 fct2 99990.0506 fct3 0.0000 lambda1 -0.0506 lambda2 -99990.0506 Using lambda anyway Hessian diagonal increased by 0.0008 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04456163 and components: 1. -0.02326619 2. 0.14808126 3. 0.04772894 4. -0.00830276 5. -0.00214304 6. -0.00768207 7. 0.03763027 8. -0.00200536 9. -0.00213462 10. 0.00021317 11. 0.00330214 12. 0.02764328 13. -0.00254934 14. 0.00377682 15. -0.00212426 16. 0.04946053 17. -0.04849477 18. -0.03278901 19. -0.00111280 20. -0.00117923 21. -0.00124816 22. 0.15426509 23. -0.16058815 24. 0.09509313 25. -0.00566439 26. -0.00588138 27. -0.00611048 28. -0.00144920 29. -0.00936956 30. 0.00625160 31. -0.00157684 32. -0.00068628 33. -0.00102007 34. 0.00193501 35. 0.00021382 36. -0.00385435 37. 0.00013436 38. 0.00000737 39. 0.00004073 40. -0.00000561 41. 0.00029472 42. 0.00006528 43. -0.00014972 44. -0.00017582 45. -0.00317086 46. -0.00080957 47. -0.00499728 48. -0.00044609 49. 0.00068829 50. 0.00147607 51. 0.00448000 52. -0.00029031 53. 0.00018605 54. 0.00002072 55. -0.00007759 56. -0.00006454 57. 0.00003978 58. 0.03600373 59. 0.00013269 60. -0.00024823 61. -0.02884853 62. -0.00004648 63. -0.00000884 64. -0.00197989 65. 0.00285590 66. -0.00005794 67. -0.00017650 68. 0.00033250 69. -0.00000032 70. -0.00079933 71. 0.00410560 72. -0.00113054 73. -0.00008897 74. -0.00003184 75. 0.00041288 76. 0.00052576 77. -0.00027904 78. 0.00249610 79. -0.00039092 80. 0.00082966 81. 0.00055874 82. -0.00677870 83. 0.00199958 84. -0.00002017 85. 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0.00013513 147. -0.00066364 148. 0.00068808 149. 0.00310933 150. 0.00256368 151. -0.00557823 152. 0.00062713 153. 0.00123052 154. -0.00024880 155. -0.00003105 156. 0.00002064 157. -0.00001881 158. 0.00010653 159. 0.00017518 160. -0.00014400 161. -0.00013521 162. -0.00031550 163. 0.00087139 164. -0.00027670 165. -0.00005623 166. 0.01002419 167. -0.01719168 168. -0.00720801 169. -0.00065372 170. 0.00083417 171. -0.00015291 172. -0.00032422 173. 0.00010083 174. 0.00024129 175. 0.00291899 176. -0.00263231 177. -0.00017391 178. -0.00043992 179. -0.00287572 180. 0.00349322 181. 0.00012984 182. -0.00037085 183. 0.00024239 184. 0.00051019 185. -0.00080580 186. 0.00031703 187. -0.00025664 188. -0.00045043 189. 0.00070837 190. -0.00130132 191. 0.00244020 192. -0.00113550 193. -0.00329671 194. 0.00290760 195. 0.00039042 196. 0.00118701 197. -0.00031517 198. -0.00083935 199. -0.00002889 200. 0.00104798 201. -0.00102259 202. 0.00005663 203. 0.00007675 204. -0.00013144 205. 0.00123271 206. 0.00001263 207. -0.00124988 208. 0.00087777 209. -0.00068468 210. -0.00019322 211. -0.00015328 212. 0.00060641 213. -0.00045895 214. -0.00003802 215. -0.00064920 216. 0.00061121 217. 0.00014318 218. -0.00026422 219. 0.00010953 220. 0.00043728 221. -0.00035376 222. -0.00008999 223. -0.00881440 224. 0.07364845 225. 0.01293043 226. -0.06953242 227. 0.28428718 228. -0.10343069 229. 0.33960971 230. -0.04810816 231. -0.19269225 232. 0.13873719 233. -0.23232924 234. 0.17837418 235. -0.15755343 236. -0.05917875 237. 0.01527345 238. -0.04987839 239. 0.02457381 240. 0.01038300 241. -0.01729096 242. 0.04094618 243. 0.06352069 244. -0.03574336 245. -0.01316885 246. -0.09489379 247. -0.12561611 248. 0.20059655 249. 0.19923222 250. -0.12698044 251. -0.08255893 252. -0.04997619 253. -0.13684444 254. -0.02970076 255. -0.04800117 256. -0.11656901 257. -0.02576897 258. -0.00787444 259. -0.03718785 260. 0.00293888 261. -0.01495566 262. -0.06228350 263. -0.15954595 264. 0.17810099 265. -0.19169640 266. 0.14595055 267. 0.04069961 268. 0.07730276 269. -0.01237616 270. 0.02422699 271. 0.16581553 272. -0.05121207 273. 0.21721984 274. 0.00019224 275. -0.01866128 276. -0.08327196 277. -0.02351861 278. -0.01574796 279. -0.03738108 280. -0.04177307 281. 0.04397609 282. 0.00798073 283. -0.03814889 284. 0.04760027 285. -0.06125350 286. 0.06467488 287. -0.06361217 288. -0.00709869 289. 0.06703355 290. 0.00570438 291. 0.00212456 292. -0.00213315 293. -0.00007794 294. 0.00103974 295. 0.00110862 296. 0.00080903 297. 0.00021415 298. -0.00028459 299. 0.00058501 300. 0.00382366 301. -0.01136024 302. 0.03017646 303. 0.00641903 304. 0.01003426 305. -0.01265958 306. -0.00270000 307. -0.01466174 308. -0.02390492 309. 0.00065634 310. 0.00259106 311. -0.00114438 312. 0.00079034 313. 0.00864958 314. 0.01044361 315. 0.00036590 316. 0.00215992 317. -0.01264801 318. -0.00460410 319. -0.00459717 320. 0.00344674 321. -0.03798541 322. -0.04589403 323. 0.00416661 324. -0.00410314 325. 0.00395689 326. -0.00431285 327. 0.00067187 328. 0.00087954 329. -0.00108036 330. -0.00087270 331. -0.00127348 332. -0.00322232 333. 0.00050462 334. -0.00144422 335. 0.00145870 336. 0.00165848 337. 0.00005276 338. 0.00025254 339. -0.00207891 340. -0.00068908 341. -0.00229969 342. -0.00090986 343. 0.00055331 344. 0.00080424 345. 0.00269298 346. 0.00294391 347. 0.00193588 348. -0.00016111 349. -0.00216744 350. -0.00021396 351. -0.00236817 352. -0.00001323 353. 0.00001932 354. -0.00017455 355. -0.00047697 356. -0.00067085 357. 0.00025083 358. 0.00005223 359. 0.00075070 360. 0.00055210 361. -0.00095458 362. 0.00015573 363. -0.00251207 364. -0.00140176 365. 0.00074615 366. 0.00229357 367. -0.00160475 368. -0.00005733 369. -0.00081027 370. 0.00148991 371. 0.00361890 372. 0.00591908 373. -0.00402810 374. -0.00845842 375. 0.00094400 376. -0.00375408 377. -0.00141548 378. -0.00611355 379. -0.00080797 380. 0.00154802 381. -0.00244407 382. -0.00008808 383. 0.00093952 384. -0.00017321 385. 0.00259086 386. 0.00147812 Lambda that maximizes along the TS mode: 0.00000022 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000209 step = 0.00000209 In cycle 2: lambdaN = -0.00000209 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000209 The final length of the internal step .... 0.0168 Converting the step to Cartesian space: Initial RMS(Int)= 0.0008567871 Transforming coordinates: Iter 0: RMS(Cart)= 0.0068840152 RMS(Int)= 0.0008579125 done Storing new coordinates .... done The predicted energy change is .... -0.000001054 Previously predicted energy change .... -0.000003551 Actually observed energy change .... -0.000001149 Ratio of predicted to observed change .... 0.323694576 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000011493 0.0000050000 YES RMS gradient 0.0000266431 0.0001000000 YES MAX gradient 0.0002603647 0.0003000000 YES RMS step 0.0008567871 0.0020000000 YES MAX step 0.0059999466 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.03 Max(Dihed) 0.34 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3698 -0.000250 0.0005 1.3703 2. B(C 4,C 1) 1.4307 0.000085 -0.0005 1.4302 3. B(C 5,C 4) 1.5062 -0.000001 -0.0000 1.5061 4. B(H 6,C 5) 1.0938 0.000007 -0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000000 0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000015 0.0000 1.0823 7. B(C 9,C 0) 1.4958 -0.000093 0.0001 1.4959 8. B(H 10,C 9) 1.0943 0.000007 -0.0000 1.0943 9. B(H 11,H 8) 2.9284 -0.000002 0.0022 2.9305 10. B(H 11,C 9) 1.0929 0.000037 -0.0001 1.0928 11. B(H 12,C 9) 1.0880 -0.000007 0.0000 1.0880 12. B(C 13,C 0) 1.5049 -0.000062 0.0000 1.5049 13. B(H 14,C 13) 1.0870 0.000001 -0.0000 1.0870 14. B(H 15,C 13) 1.0899 0.000003 0.0000 1.0899 15. B(H 16,C 13) 1.0947 -0.000000 -0.0000 1.0947 16. B(C 17,C 3) 1.5135 -0.000038 -0.0001 1.5134 17. B(C 18,C 17) 1.5462 -0.000035 0.0001 1.5463 18. B(C 18,C 5) 1.5294 -0.000014 0.0001 1.5295 19. B(H 19,C 17) 1.0879 0.000000 0.0000 1.0879 20. B(H 20,C 17) 1.0908 -0.000010 0.0000 1.0908 21. B(H 21,C 4) 1.0870 -0.000000 -0.0000 1.0869 22. B(C 22,C 3) 1.3732 -0.000088 -0.0001 1.3732 23. B(C 23,C 22) 1.4300 0.000098 -0.0000 1.4299 24. B(C 23,C 2) 1.3444 -0.000260 0.0003 1.3447 25. B(H 24,C 3) 1.0849 0.000005 -0.0000 1.0848 26. B(H 25,C 2) 1.0814 -0.000016 0.0000 1.0814 27. B(H 26,C 23) 1.0834 0.000001 0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000002 -0.0000 1.0871 29. B(Au 28,C 1) 2.0775 0.000013 -0.0000 2.0775 30. B(P 29,Au 28) 2.2929 0.000019 -0.0001 2.2928 31. B(C 30,C 18) 1.5200 -0.000007 0.0000 1.5200 32. B(C 31,C 18) 1.5266 0.000003 -0.0000 1.5266 33. B(O 32,C 30) 1.2050 0.000017 -0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000001 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000001 0.0000 1.3317 36. B(O 35,C 31) 1.3294 0.000005 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000001 -0.0000 1.4422 38. B(H 37,C 36) 1.0845 -0.000000 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000002 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000001 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000000 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 -0.000000 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000000 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000005 -0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000006 0.0000 1.6073 47. B(O 46,P 29) 1.6050 -0.000001 0.0000 1.6050 48. B(C 48,C 47) 1.3904 0.000006 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000005 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000003 -0.0000 1.3850 51. B(C 50,O 45) 1.4025 0.000005 -0.0000 1.4025 52. B(C 51,C 50) 1.3838 -0.000005 0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000002 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000004 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 -0.000001 0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000001 0.0000 1.0827 58. B(H 55,H 25) 2.9640 -0.000016 0.0028 2.9667 59. B(H 56,C 51) 1.0825 -0.000000 -0.0000 1.0824 60. B(H 57,C 52) 1.0830 0.000003 -0.0000 1.0830 61. B(H 57,H 20) 3.0015 0.000004 -0.0003 3.0012 62. B(C 59,C 58) 1.3891 -0.000000 0.0000 1.3891 63. B(C 60,C 59) 1.3875 -0.000006 0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000005 -0.0000 1.3832 65. B(C 61,O 46) 1.4084 0.000000 -0.0000 1.4084 66. B(C 62,C 61) 1.3823 0.000000 -0.0000 1.3823 67. B(C 63,C 62) 1.3891 0.000002 0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000004 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 -0.000000 -0.0000 1.0821 70. B(H 65,C 59) 1.0823 0.000002 0.0000 1.0823 71. B(H 66,O 32) 2.7604 -0.000013 0.0008 2.7612 72. B(H 66,C 60) 1.0825 0.000000 -0.0000 1.0825 73. B(H 67,C 62) 1.0829 -0.000001 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000000 -0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000001 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000003 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000002 -0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000003 -0.0000 1.4016 79. B(C 73,C 72) 1.3833 0.000002 -0.0000 1.3833 80. B(C 74,C 73) 1.3888 0.000001 -0.0000 1.3888 81. B(C 74,C 69) 1.3871 0.000000 0.0000 1.3871 82. B(H 75,H 7) 10.1247 -0.000004 0.0006 10.1254 83. B(H 75,C 69) 1.0819 0.000001 0.0000 1.0819 84. B(H 76,C 70) 1.0822 0.000000 -0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000000 0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000001 0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000000 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.32 -0.000014 -0.01 121.31 89. A(C 9,C 0,C 13) 112.93 -0.000003 -0.02 112.91 90. A(C 1,C 0,C 13) 125.50 0.000020 0.00 125.50 91. A(C 4,C 1,Au 28) 117.41 -0.000008 0.01 117.42 92. A(C 0,C 1,Au 28) 124.44 0.000024 -0.01 124.43 93. A(C 0,C 1,C 4) 118.14 -0.000015 -0.00 118.14 94. A(H 8,C 2,H 25) 116.94 0.000023 -0.01 116.93 95. A(C 23,C 2,H 25) 122.40 -0.000013 -0.00 122.40 96. A(H 8,C 2,C 23) 120.59 -0.000005 -0.01 120.58 97. A(C 17,C 3,C 22) 121.85 0.000045 0.01 121.86 98. A(C 22,C 3,H 24) 119.11 -0.000016 0.01 119.12 99. A(C 17,C 3,H 24) 116.04 -0.000027 0.01 116.05 100. A(C 1,C 4,C 5) 121.61 0.000013 0.01 121.62 101. A(C 5,C 4,H 21) 112.57 -0.000023 0.02 112.58 102. A(C 1,C 4,H 21) 117.95 -0.000005 0.03 117.97 103. A(C 4,C 5,H 6) 108.10 -0.000059 -0.00 108.10 104. A(H 6,C 5,C 18) 111.54 0.000006 -0.01 111.53 105. A(H 6,C 5,H 7) 107.18 0.000004 -0.00 107.18 106. A(C 4,C 5,C 18) 109.77 0.000031 0.03 109.80 107. A(H 7,C 5,C 18) 109.32 -0.000016 -0.01 109.30 108. A(C 4,C 5,H 7) 110.91 0.000033 -0.00 110.91 109. A(H 10,C 9,H 11) 106.05 -0.000001 -0.01 106.04 110. A(H 11,C 9,H 12) 109.50 0.000005 0.00 109.50 111. A(C 0,C 9,H 10) 109.32 -0.000002 -0.02 109.30 112. A(C 0,C 9,H 12) 112.57 -0.000008 0.01 112.58 113. A(H 10,C 9,H 12) 108.77 0.000024 -0.00 108.77 114. A(C 0,C 9,H 11) 110.40 -0.000018 0.02 110.42 115. A(C 0,C 13,H 14) 114.69 0.000001 0.02 114.70 116. A(H 15,C 13,H 16) 106.64 0.000013 -0.01 106.63 117. A(H 14,C 13,H 16) 107.79 -0.000007 0.02 107.81 118. A(H 14,C 13,H 15) 108.28 -0.000001 0.00 108.28 119. A(C 0,C 13,H 15) 110.17 0.000011 -0.02 110.15 120. A(C 0,C 13,H 16) 108.94 -0.000017 -0.01 108.93 121. A(H 19,C 17,H 20) 108.20 -0.000003 0.00 108.20 122. A(C 3,C 17,H 20) 108.15 -0.000021 0.00 108.15 123. A(C 18,C 17,H 20) 109.12 -0.000005 0.00 109.12 124. A(C 3,C 17,H 19) 111.33 0.000044 -0.02 111.31 125. A(C 3,C 17,C 18) 109.69 -0.000026 0.02 109.72 126. A(C 18,C 17,H 19) 110.28 0.000010 -0.01 110.27 127. A(C 30,C 18,C 31) 109.74 -0.000007 0.00 109.75 128. A(C 5,C 18,C 31) 109.24 -0.000000 -0.01 109.24 129. A(C 5,C 18,C 17) 105.70 -0.000012 0.03 105.72 130. A(C 17,C 18,C 30) 110.11 -0.000023 -0.01 110.10 131. A(C 5,C 18,C 30) 111.46 0.000021 -0.01 111.45 132. A(C 17,C 18,C 31) 110.53 0.000022 -0.00 110.53 133. A(C 23,C 22,H 27) 117.37 0.000003 -0.00 117.37 134. A(C 3,C 22,H 27) 116.67 -0.000016 0.01 116.68 135. A(C 3,C 22,C 23) 125.78 0.000013 -0.01 125.76 136. A(C 22,C 23,H 26) 116.90 0.000017 -0.01 116.90 137. A(C 2,C 23,H 26) 119.58 -0.000010 -0.01 119.58 138. A(C 2,C 23,C 22) 123.35 -0.000008 0.02 123.36 139. A(C 1,Au 28,P 29) 174.63 0.000014 0.01 174.63 140. A(O 45,P 29,O 46) 100.28 -0.000006 0.00 100.28 141. A(O 44,P 29,O 46) 106.43 0.000014 0.00 106.43 142. A(Au 28,P 29,O 46) 115.08 -0.000035 -0.02 115.07 143. A(O 44,P 29,O 45) 102.43 -0.000021 -0.00 102.43 144. A(Au 28,P 29,O 45) 115.35 0.000038 0.02 115.38 145. A(Au 28,P 29,O 44) 115.42 0.000008 -0.00 115.42 146. A(O 32,C 30,O 34) 124.58 0.000005 -0.00 124.58 147. A(C 18,C 30,O 32) 124.94 -0.000007 0.00 124.94 148. A(C 18,C 30,O 34) 110.42 0.000001 -0.00 110.42 149. A(O 33,C 31,O 35) 124.35 -0.000006 0.00 124.35 150. A(C 18,C 31,O 35) 110.74 0.000002 -0.00 110.74 151. A(C 18,C 31,O 33) 124.84 0.000004 0.00 124.84 152. A(C 30,O 34,C 36) 115.97 0.000000 -0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000000 0.00 116.09 154. A(H 37,C 36,H 38) 110.86 -0.000001 0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000000 0.00 109.97 156. A(O 34,C 36,H 37) 105.48 0.000000 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000000 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000000 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 -0.000000 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000000 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000000 -0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000000 -0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000001 0.00 109.57 164. A(O 35,C 40,H 42) 110.07 0.000001 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000001 0.00 109.95 166. A(P 29,O 44,C 72) 128.89 -0.000001 0.00 128.90 167. A(P 29,O 45,C 50) 118.32 0.000035 0.00 118.32 168. A(P 29,O 46,C 61) 118.28 0.000012 -0.00 118.28 169. A(C 52,C 47,H 53) 120.04 -0.000000 -0.00 120.04 170. A(C 48,C 47,H 53) 120.02 -0.000001 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 0.000001 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 -0.000000 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000007 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000006 0.00 120.26 175. A(C 50,C 49,H 55) 119.42 -0.000015 0.01 119.43 176. A(C 48,C 49,H 55) 121.73 0.000010 -0.00 121.73 177. A(C 48,C 49,C 50) 118.84 0.000005 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000003 0.00 121.90 179. A(O 45,C 50,C 51) 119.90 0.000043 -0.00 119.90 180. A(O 45,C 50,C 49) 118.18 -0.000046 0.00 118.18 181. A(C 52,C 51,H 56) 121.51 0.000000 0.00 121.51 182. A(C 50,C 51,H 56) 119.83 0.000004 -0.00 119.83 183. A(C 50,C 51,C 52) 118.65 -0.000004 -0.00 118.65 184. A(C 51,C 52,H 57) 119.34 -0.000005 0.00 119.34 185. A(C 47,C 52,H 57) 120.24 0.000004 -0.00 120.24 186. A(C 47,C 52,C 51) 120.41 0.000001 0.00 120.41 187. A(C 63,C 58,H 64) 119.92 -0.000000 0.00 119.92 188. A(C 59,C 58,H 64) 120.01 -0.000001 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 0.000001 -0.00 120.07 190. A(C 60,C 59,H 65) 119.11 -0.000000 0.00 119.12 191. A(C 58,C 59,H 65) 120.68 0.000002 -0.00 120.68 192. A(C 58,C 59,C 60) 120.20 -0.000002 0.00 120.20 193. A(C 61,C 60,H 66) 120.49 -0.000004 -0.00 120.49 194. A(C 59,C 60,H 66) 120.82 0.000000 0.01 120.83 195. A(C 59,C 60,C 61) 118.69 0.000003 -0.00 118.68 196. A(C 60,C 61,C 62) 122.18 0.000000 0.00 122.19 197. A(O 46,C 61,C 62) 119.45 0.000018 0.00 119.45 198. A(O 46,C 61,C 60) 118.36 -0.000019 -0.00 118.35 199. A(C 63,C 62,H 67) 121.42 0.000001 0.00 121.42 200. A(C 61,C 62,H 67) 120.06 0.000003 0.00 120.06 201. A(C 61,C 62,C 63) 118.51 -0.000004 -0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000001 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000001 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000002 -0.00 120.35 205. A(C 74,C 69,H 75) 120.04 -0.000001 0.00 120.04 206. A(C 70,C 69,H 75) 120.12 0.000000 0.00 120.12 207. A(C 70,C 69,C 74) 119.84 0.000001 -0.00 119.84 208. A(C 69,C 70,C 71) 120.24 -0.000000 0.00 120.24 209. A(C 71,C 70,H 76) 119.56 0.000002 -0.00 119.56 210. A(C 69,C 70,H 76) 120.21 -0.000002 0.00 120.21 211. A(C 70,C 71,C 72) 118.88 -0.000001 0.00 118.88 212. A(C 72,C 71,H 77) 119.46 0.000000 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 0.000001 -0.00 121.66 214. A(C 71,C 72,C 73) 121.99 0.000000 -0.00 121.98 215. A(O 44,C 72,C 73) 122.20 -0.000001 0.00 122.20 216. A(O 44,C 72,C 71) 115.81 0.000001 -0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000000 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000000 -0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000000 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 -0.000000 0.00 120.68 221. A(C 73,C 74,H 79) 119.22 0.000001 0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000000 -0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.51 0.000042 -0.11 -6.61 224. D(Au 28,C 1,C 0,C 13) 179.68 0.000003 0.01 179.69 225. D(C 4,C 1,C 0,C 13) 1.05 -0.000025 0.03 1.08 226. D(C 4,C 1,C 0,C 9) 174.86 0.000014 -0.09 174.77 227. D(C 5,C 4,C 1,Au 28) 30.82 0.000022 -0.06 30.76 0.28 228. D(H 21,C 4,C 1,Au 28) 177.60 -0.000013 0.07 177.67 229. D(C 5,C 4,C 1,C 0) -150.46 0.000049 -0.08 -150.53 0.34 230. D(H 21,C 4,C 1,C 0) -3.67 0.000014 0.05 -3.62 231. D(H 6,C 5,C 4,C 1) 83.18 0.000001 0.06 83.24 232. D(H 7,C 5,C 4,H 21) 177.55 0.000041 -0.06 177.50 233. D(H 7,C 5,C 4,C 1) -34.05 0.000013 0.07 -33.98 234. D(H 6,C 5,C 4,H 21) -65.22 0.000030 -0.06 -65.28 235. D(C 18,C 5,C 4,C 1) -154.96 -0.000009 0.07 -154.89 236. D(H 10,C 9,C 0,C 13) 57.95 0.000023 -0.16 57.80 237. D(H 10,C 9,C 0,C 1) -116.58 -0.000013 -0.05 -116.63 238. D(H 11,C 9,C 0,C 13) -58.34 0.000036 -0.15 -58.49 239. D(H 11,C 9,C 0,C 1) 127.13 -0.000000 -0.05 127.09 240. D(H 12,C 9,C 0,C 1) 4.43 0.000012 -0.07 4.36 241. D(H 16,C 13,C 0,C 1) 92.21 -0.000008 0.26 92.47 242. D(H 14,C 13,C 0,C 9) 157.06 -0.000023 0.34 157.41 243. D(H 15,C 13,C 0,C 9) 34.61 -0.000031 0.34 34.95 244. D(H 14,C 13,C 0,C 1) -28.68 0.000013 0.24 -28.44 245. D(H 15,C 13,C 0,C 1) -151.13 0.000004 0.23 -150.90 246. D(H 20,C 17,C 3,C 22) 139.01 0.000009 0.06 139.07 247. D(C 18,C 17,C 3,C 22) -102.07 -0.000024 0.08 -101.99 248. D(C 18,C 17,C 3,H 24) 97.71 -0.000028 -0.02 97.69 249. D(H 19,C 17,C 3,H 24) -139.95 -0.000003 -0.03 -139.98 250. D(H 19,C 17,C 3,C 22) 20.27 0.000001 0.07 20.34 251. D(C 17,C 18,C 5,H 6) 173.40 0.000039 0.01 173.41 252. D(C 17,C 18,C 5,H 7) -68.25 0.000037 -0.01 -68.25 253. D(C 17,C 18,C 5,C 4) 53.62 0.000088 -0.00 53.61 254. D(C 30,C 18,C 5,H 7) 51.37 0.000013 -0.01 51.36 255. D(C 30,C 18,C 17,H 20) -27.86 0.000005 0.01 -27.86 256. D(C 30,C 18,C 5,C 4) 173.23 0.000064 -0.01 173.23 257. D(C 30,C 18,C 17,C 3) -146.18 0.000049 -0.01 -146.19 258. D(C 30,C 18,C 17,H 19) 90.86 0.000004 0.00 90.86 259. D(C 5,C 18,C 17,H 20) 92.64 0.000010 0.00 92.64 260. D(C 5,C 18,C 17,H 19) -148.64 0.000009 0.00 -148.64 261. D(C 5,C 18,C 17,C 3) -25.68 0.000054 -0.01 -25.69 262. D(C 30,C 18,C 5,H 6) -66.98 0.000014 0.01 -66.98 263. D(H 27,C 22,C 3,H 24) 172.25 -0.000005 0.04 172.29 264. D(H 27,C 22,C 3,C 17) 12.62 -0.000008 -0.06 12.56 265. D(C 23,C 22,C 3,H 24) -12.83 0.000004 0.04 -12.78 266. D(C 23,C 22,C 3,C 17) -172.46 0.000001 -0.05 -172.51 267. D(H 26,C 23,C 22,H 27) 2.44 -0.000003 -0.02 2.42 268. D(H 26,C 23,C 22,C 3) -172.45 -0.000011 -0.02 -172.47 269. D(C 2,C 23,C 22,H 27) 177.76 -0.000004 0.00 177.76 270. D(C 2,C 23,C 22,C 3) 2.87 -0.000012 -0.01 2.86 271. D(H 26,C 23,C 2,H 25) -176.49 -0.000046 0.02 -176.47 272. D(H 26,C 23,C 2,H 8) 0.33 0.000051 -0.13 0.20 273. D(C 22,C 23,C 2,H 25) 8.31 -0.000046 0.01 8.32 274. D(C 22,C 23,C 2,H 8) -174.87 0.000050 -0.15 -175.02 275. D(P 29,Au 28,C 1,C 4) 25.38 0.000057 -0.24 25.14 276. D(P 29,Au 28,C 1,C 0) -153.26 0.000030 -0.22 -153.48 277. D(O 46,P 29,Au 28,C 1) -66.68 0.000051 0.08 -66.60 278. D(O 45,P 29,Au 28,C 1) 49.42 0.000046 0.08 49.50 279. D(O 44,P 29,Au 28,C 1) 168.69 0.000055 0.09 168.79 280. D(O 34,C 30,C 18,C 17) -70.24 -0.000009 0.03 -70.21 281. D(O 34,C 30,C 18,C 5) 172.79 0.000008 0.02 172.81 282. D(O 32,C 30,C 18,C 31) -131.07 -0.000001 0.03 -131.04 283. D(O 32,C 30,C 18,C 17) 107.05 -0.000009 0.04 107.09 284. D(O 32,C 30,C 18,C 5) -9.92 0.000008 0.02 -9.90 285. D(O 33,C 31,C 18,C 5) 103.92 -0.000006 -0.01 103.90 286. D(O 35,C 31,C 18,C 17) 170.99 -0.000001 -0.04 170.96 287. D(O 35,C 31,C 18,C 5) -73.11 -0.000003 -0.01 -73.12 288. D(O 33,C 31,C 18,C 30) -133.60 0.000016 -0.03 -133.63 289. D(O 33,C 31,C 18,C 17) -11.97 -0.000004 -0.04 -12.01 290. D(C 36,O 34,C 30,C 18) 178.52 -0.000001 0.00 178.53 291. D(C 36,O 34,C 30,O 32) 1.23 -0.000002 -0.00 1.22 292. D(C 40,O 35,C 31,O 33) 1.27 0.000002 -0.01 1.27 293. D(C 40,O 35,C 31,C 18) 178.32 -0.000000 -0.01 178.31 294. D(H 39,C 36,O 34,C 30) -60.21 -0.000001 0.02 -60.19 295. D(H 38,C 36,O 34,C 30) 60.55 -0.000001 0.02 60.57 296. D(H 37,C 36,O 34,C 30) -179.86 -0.000001 0.02 -179.84 297. D(H 43,C 40,O 35,C 31) -179.79 -0.000001 -0.00 -179.79 298. D(H 42,C 40,O 35,C 31) -60.15 0.000000 -0.00 -60.16 299. D(H 41,C 40,O 35,C 31) 60.64 -0.000001 -0.00 60.64 300. D(C 72,O 44,P 29,O 46) 31.88 0.000006 -0.01 31.87 301. D(C 72,O 44,P 29,O 45) -72.93 0.000016 -0.01 -72.94 302. D(C 72,O 44,P 29,Au 28) 160.90 -0.000022 -0.04 160.86 303. D(C 50,O 45,P 29,O 46) 91.83 0.000033 -0.05 91.79 304. D(C 50,O 45,P 29,O 44) -158.63 0.000040 -0.05 -158.68 305. D(C 50,O 45,P 29,Au 28) -32.41 0.000059 -0.04 -32.45 306. D(C 61,O 46,P 29,O 45) -160.23 -0.000003 0.06 -160.17 307. D(C 61,O 46,P 29,O 44) 93.42 0.000018 0.06 93.47 308. D(C 61,O 46,P 29,Au 28) -35.79 0.000022 0.07 -35.72 309. D(H 54,C 48,C 47,H 53) -0.00 -0.000001 -0.00 -0.00 310. D(H 54,C 48,C 47,C 52) 178.98 -0.000005 0.00 178.99 311. D(C 49,C 48,C 47,H 53) -179.34 0.000002 -0.01 -179.35 312. D(C 49,C 48,C 47,C 52) -0.35 -0.000001 0.00 -0.35 313. D(H 55,C 49,C 48,H 54) -0.32 -0.000012 0.02 -0.30 314. D(H 55,C 49,C 48,C 47) 179.02 -0.000015 0.02 179.04 315. D(C 50,C 49,C 48,H 54) -179.35 0.000000 0.01 -179.35 316. D(C 50,C 49,C 48,C 47) -0.01 -0.000003 0.01 -0.00 317. D(C 51,C 50,C 49,H 55) -178.66 0.000018 -0.02 -178.68 318. D(C 51,C 50,C 49,C 48) 0.39 0.000006 -0.01 0.38 319. D(O 45,C 50,C 49,H 55) -0.29 0.000016 -0.02 -0.31 320. D(O 45,C 50,C 49,C 48) 178.77 0.000004 -0.01 178.76 321. D(C 51,C 50,O 45,P 29) -78.45 0.000049 0.00 -78.45 322. D(C 49,C 50,O 45,P 29) 103.15 0.000051 0.00 103.15 323. D(H 56,C 51,C 50,C 49) 178.34 -0.000002 0.00 178.34 324. D(H 56,C 51,C 50,O 45) -0.00 0.000001 0.00 -0.00 325. D(C 52,C 51,C 50,C 49) -0.40 -0.000006 0.00 -0.40 326. D(C 52,C 51,C 50,O 45) -178.74 -0.000002 -0.00 -178.74 327. D(H 57,C 52,C 51,H 56) 0.33 -0.000002 0.01 0.34 328. D(H 57,C 52,C 51,C 50) 179.05 0.000001 0.01 179.06 329. D(C 47,C 52,C 51,H 56) -178.70 -0.000002 0.01 -178.69 330. D(C 47,C 52,C 51,C 50) 0.02 0.000001 0.01 0.03 331. D(H 57,C 52,C 47,H 53) 0.32 -0.000001 -0.01 0.31 332. D(H 57,C 52,C 47,C 48) -178.67 0.000003 -0.02 -178.68 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000001 -0.00 179.33 334. D(C 51,C 52,C 47,C 48) 0.35 0.000002 -0.01 0.34 335. D(H 65,C 59,C 58,H 64) 0.02 -0.000001 0.00 0.02 336. D(H 65,C 59,C 58,C 63) 179.55 -0.000003 0.01 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 0.000000 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 -0.000001 0.00 -0.29 339. D(H 66,C 60,C 59,H 65) -0.35 0.000001 0.01 -0.34 340. D(H 66,C 60,C 59,C 58) 179.50 -0.000001 0.01 179.51 341. D(C 61,C 60,C 59,H 65) -179.96 0.000002 -0.00 -179.96 342. D(C 61,C 60,C 59,C 58) -0.11 -0.000000 0.00 -0.11 343. D(C 62,C 61,C 60,H 66) -179.07 0.000002 -0.01 -179.09 344. D(C 62,C 61,C 60,C 59) 0.54 0.000001 -0.01 0.54 345. D(O 46,C 61,C 60,H 66) -0.07 0.000001 -0.00 -0.08 346. D(O 46,C 61,C 60,C 59) 179.54 -0.000000 0.00 179.54 347. D(C 62,C 61,O 46,P 29) -81.82 -0.000001 0.04 -81.78 348. D(C 60,C 61,O 46,P 29) 99.15 0.000001 0.03 99.18 349. D(C 63,C 62,C 61,O 46) -179.53 0.000000 -0.00 -179.53 350. D(H 67,C 62,C 61,C 60) 178.64 -0.000002 0.01 178.65 351. D(H 67,C 62,C 61,O 46) -0.35 0.000000 -0.00 -0.35 352. D(C 63,C 62,C 61,C 60) -0.54 -0.000002 0.01 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 -0.000000 -0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000000 -0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.06 0.000001 -0.00 -179.06 356. D(C 58,C 63,C 62,C 61) 0.12 0.000001 -0.00 0.11 357. D(H 68,C 63,C 58,H 64) 0.11 0.000000 -0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.42 0.000001 -0.00 -179.42 359. D(C 62,C 63,C 58,H 64) 179.83 -0.000001 -0.00 179.83 360. D(C 62,C 63,C 58,C 59) 0.30 0.000000 -0.00 0.29 361. D(H 76,C 70,C 69,H 75) 0.07 0.000001 -0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.66 0.000000 -0.00 -179.67 363. D(C 71,C 70,C 69,H 75) -179.93 0.000001 -0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 0.000001 -0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.15 -0.000000 0.00 0.15 366. D(H 77,C 71,C 70,C 69) -179.85 -0.000001 0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000000 0.00 179.97 368. D(C 72,C 71,C 70,C 69) -0.03 -0.000001 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.34 -0.000000 0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.48 0.000000 0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.45 -0.000000 -0.00 0.45 372. D(O 44,C 72,C 71,C 70) -179.37 -0.000000 -0.00 -179.37 373. D(C 73,C 72,O 44,P 29) 38.74 0.000001 -0.02 38.72 374. D(C 71,C 72,O 44,P 29) -142.38 0.000001 -0.02 -142.39 375. D(H 78,C 73,C 72,C 71) -179.02 0.000000 -0.00 -179.02 376. D(H 78,C 73,C 72,O 44) -0.20 0.000000 -0.00 -0.21 377. D(C 74,C 73,C 72,C 71) 0.68 0.000001 -0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.49 0.000001 -0.00 179.49 379. D(H 79,C 74,C 73,H 78) -0.42 -0.000001 0.00 -0.42 380. D(H 79,C 74,C 73,C 72) 179.88 -0.000001 0.00 179.88 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000000 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.37 -0.000001 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.11 0.000000 0.00 -0.11 384. D(H 79,C 74,C 69,C 70) 179.62 0.000001 0.00 179.62 385. D(C 73,C 74,C 69,H 75) -179.86 -0.000000 0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 -0.000000 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.046 %) Internal coordinates : 0.000 s ( 0.102 %) B/P matrices and projection : 0.040 s (39.242 %) Hessian update/contruction : 0.018 s (17.843 %) Making the step : 0.035 s (34.988 %) Converting the step to Cartesian: 0.003 s ( 3.368 %) Storing new data : 0.000 s ( 0.086 %) Checking convergence : 0.000 s ( 0.198 %) Final printing : 0.004 s ( 4.126 %) Total time : 0.101 s Time for energy+gradient : 1.944 s Time for complete geometry iter : 2.341 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.576541 -0.632405 -3.592159 C -0.360814 -0.638086 -2.238916 C 2.426066 -0.338965 -3.402867 C 1.805053 -1.996997 -1.015191 C -0.195250 -1.900570 -1.587598 C -0.595940 -2.106212 -0.150364 H -1.668886 -2.316915 -0.123577 H -0.430953 -1.199499 0.433359 H 2.562683 0.213829 -4.323245 C -0.873706 0.636406 -4.326775 H -1.877824 0.578186 -4.757800 H -0.189558 0.757788 -5.170237 H -0.818500 1.513398 -3.685173 C -0.679283 -1.853317 -4.466016 H -0.120416 -2.715003 -4.110165 H -0.343120 -1.621270 -5.476475 H -1.731168 -2.145919 -4.545260 C 1.699018 -2.896423 0.197315 C 0.216398 -3.252079 0.455021 H 2.287328 -3.802669 0.069954 H 2.091248 -2.353727 1.058423 H -0.307749 -2.801362 -2.185396 C 2.199870 -2.475525 -2.240217 C 2.473600 -1.682803 -3.398413 H 1.880630 -0.933584 -0.814431 H 2.305206 0.239670 -2.497310 H 2.653584 -2.214598 -4.324973 H 2.230100 -3.556022 -2.355608 Au -0.215598 1.070116 -1.065457 P 0.065976 2.840247 0.364370 C -0.036975 -3.384978 1.947882 C -0.151413 -4.555943 -0.248645 O -0.643083 -2.588284 2.618605 O 0.532220 -5.110609 -1.074133 O 0.555535 -4.478334 2.424182 O -1.359346 -4.967473 0.124102 C 0.418831 -4.703942 3.842096 H 0.959312 -5.622550 4.042457 H -0.632431 -4.808385 4.102000 H 0.849473 -3.872217 4.395701 C -1.839801 -6.175353 -0.502562 H -1.171630 -7.002985 -0.274515 H -1.896783 -6.039416 -1.580500 H -2.824553 -6.346314 -0.081799 O -0.408062 4.245861 -0.192026 O 1.583408 3.136059 0.803862 O -0.620864 2.666983 1.804576 C 4.252379 -0.036326 1.133640 C 4.283979 0.794228 0.019025 C 3.386907 1.847351 -0.094150 C 2.465798 2.052128 0.919663 C 2.421068 1.243144 2.041450 C 3.325343 0.191781 2.141614 H 4.960630 -0.850009 1.222916 H 5.016235 0.629182 -0.761101 H 3.400252 2.517809 -0.944124 H 1.704735 1.449986 2.826166 H 3.310414 -0.439038 3.021745 C -4.244446 0.641998 2.053564 C -3.056319 -0.016232 2.344390 C -1.846343 0.657383 2.259359 C -1.852136 1.987273 1.879176 C -3.021696 2.666171 1.593082 C -4.225776 1.979324 1.682309 H -5.186683 0.114452 2.123600 H -3.060013 -1.056855 2.641798 H -0.915085 0.156541 2.491316 H -2.988056 3.713473 1.319787 H -5.151113 2.496559 1.464363 C -1.408998 7.756136 1.791128 C -2.120026 7.334750 0.675627 C -1.773367 6.157354 0.030299 C -0.711149 5.416273 0.517007 C 0.019409 5.819879 1.620100 C -0.343859 6.999440 2.256938 H -1.681771 8.674562 2.293779 H -2.948691 7.923232 0.303866 H -2.310067 5.808699 -0.842209 H 0.855893 5.234497 1.975231 H 0.217262 7.327044 3.122545 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.089505 -1.195071 -6.788196 1 C 6.0000 0 12.011 -0.681840 -1.205808 -4.230938 2 C 6.0000 0 12.011 4.584599 -0.640551 -6.430487 3 C 6.0000 0 12.011 3.411056 -3.773776 -1.918434 4 C 6.0000 0 12.011 -0.368968 -3.591557 -3.000126 5 C 6.0000 0 12.011 -1.126164 -3.980165 -0.284146 6 H 1.0000 0 1.008 -3.153737 -4.378334 -0.233527 7 H 1.0000 0 1.008 -0.814384 -2.266725 0.818930 8 H 1.0000 0 1.008 4.842769 0.404078 -8.169748 9 C 6.0000 0 12.011 -1.651065 1.202633 -8.176420 10 H 1.0000 0 1.008 -3.548573 1.092613 -8.990938 11 H 1.0000 0 1.008 -0.358212 1.432012 -9.770333 12 H 1.0000 0 1.008 -1.546741 2.859908 -6.963968 13 C 6.0000 0 12.011 -1.283658 -3.502262 -8.439548 14 H 1.0000 0 1.008 -0.227553 -5.130612 -7.767086 15 H 1.0000 0 1.008 -0.648403 -3.063756 -10.349039 16 H 1.0000 0 1.008 -3.271433 -4.055199 -8.589296 17 C 6.0000 0 12.011 3.210680 -5.473446 0.372872 18 C 6.0000 0 12.011 0.408932 -6.145539 0.859865 19 H 1.0000 0 1.008 4.322423 -7.186002 0.132194 20 H 1.0000 0 1.008 3.951885 -4.447899 2.000129 21 H 1.0000 0 1.008 -0.581561 -5.293807 -4.129800 22 C 6.0000 0 12.011 4.157152 -4.678064 -4.233397 23 C 6.0000 0 12.011 4.674427 -3.180036 -6.422070 24 H 1.0000 0 1.008 3.553876 -1.764217 -1.539051 25 H 1.0000 0 1.008 4.356208 0.452911 -4.719233 26 H 1.0000 0 1.008 5.014548 -4.184984 -8.173014 27 H 1.0000 0 1.008 4.214279 -6.719907 -4.451454 28 Au 79.0000 0 196.966 -0.407422 2.022226 -2.013422 29 P 15.0000 0 30.974 0.124677 5.367289 0.688560 30 C 6.0000 0 12.011 -0.069873 -6.396682 3.680963 31 C 6.0000 0 12.011 -0.286129 -8.609484 -0.469872 32 O 8.0000 0 15.999 -1.215251 -4.891148 4.948447 33 O 8.0000 0 15.999 1.005750 -9.657652 -2.029817 34 O 8.0000 0 15.999 1.049809 -8.462824 4.581041 35 O 8.0000 0 15.999 -2.568793 -9.387163 0.234518 36 C 6.0000 0 12.011 0.791476 -8.889162 7.260509 37 H 1.0000 0 1.008 1.812837 -10.625080 7.639138 38 H 1.0000 0 1.008 -1.195122 -9.086531 7.751657 39 H 1.0000 0 1.008 1.605271 -7.317429 8.306671 40 C 6.0000 0 12.011 -3.476720 -11.669727 -0.949705 41 H 1.0000 0 1.008 -2.214059 -13.233723 -0.518759 42 H 1.0000 0 1.008 -3.584401 -11.412842 -2.986712 43 H 1.0000 0 1.008 -5.337631 -11.992796 -0.154578 44 O 8.0000 0 15.999 -0.771125 8.023514 -0.362876 45 O 8.0000 0 15.999 2.992207 5.926292 1.519080 46 O 8.0000 0 15.999 -1.173264 5.039868 3.410154 47 C 6.0000 0 12.011 8.035832 -0.068647 2.142269 48 C 6.0000 0 12.011 8.095547 1.500873 0.035952 49 C 6.0000 0 12.011 6.400327 3.490988 -0.177917 50 C 6.0000 0 12.011 4.659682 3.877959 1.737911 51 C 6.0000 0 12.011 4.575155 2.349202 3.857781 52 C 6.0000 0 12.011 6.283988 0.362413 4.047065 53 H 1.0000 0 1.008 9.374231 -1.606284 2.310977 54 H 1.0000 0 1.008 9.479310 1.188982 -1.438273 55 H 1.0000 0 1.008 6.425544 4.757970 -1.784136 56 H 1.0000 0 1.008 3.221483 2.740076 5.340679 57 H 1.0000 0 1.008 6.255776 -0.829661 5.710270 58 C 6.0000 0 12.011 -8.020841 1.213200 3.880673 59 C 6.0000 0 12.011 -5.775606 -0.030674 4.430255 60 C 6.0000 0 12.011 -3.489083 1.242273 4.269569 61 C 6.0000 0 12.011 -3.500029 3.755401 3.551128 62 C 6.0000 0 12.011 -5.710178 5.038333 3.010489 63 C 6.0000 0 12.011 -7.985559 3.740380 3.179103 64 H 1.0000 0 1.008 -9.801411 0.216282 4.013022 65 H 1.0000 0 1.008 -5.782587 -1.997167 4.992276 66 H 1.0000 0 1.008 -1.729260 0.295819 4.707904 67 H 1.0000 0 1.008 -5.646607 7.017446 2.494035 68 H 1.0000 0 1.008 -9.734193 4.717813 2.767244 69 C 6.0000 0 12.011 -2.662621 14.656973 3.384741 70 C 6.0000 0 12.011 -4.006269 13.860669 1.276749 71 C 6.0000 0 12.011 -3.351178 11.635713 0.057257 72 C 6.0000 0 12.011 -1.343876 10.235273 0.977003 73 C 6.0000 0 12.011 0.036677 10.997977 3.061545 74 C 6.0000 0 12.011 -0.649800 13.227024 4.264995 75 H 1.0000 0 1.008 -3.178087 16.392546 4.334615 76 H 1.0000 0 1.008 -5.572218 14.972738 0.574223 77 H 1.0000 0 1.008 -4.365394 10.976851 -1.591543 78 H 1.0000 0 1.008 1.617403 9.891765 3.732646 79 H 1.0000 0 1.008 0.410565 13.846106 5.900755 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370341691595 0.00000000 0.00000000 C 1 2 0 3.022843888941 77.41967342 0.00000000 C 2 1 3 2.834628897379 123.27040559 319.44203066 C 2 1 3 1.430206986961 118.13834941 267.00925752 C 5 2 1 1.506149204345 121.62046594 209.46611994 H 6 5 2 1.093766210732 108.09804694 83.24359438 H 6 5 2 1.090908884074 110.90871142 326.01767714 H 3 1 2 1.082284712978 96.99110045 208.84437375 C 1 2 3 1.495943986787 121.31435344 267.76405244 H 10 1 2 1.094268967786 109.30426727 243.37046697 H 10 1 2 1.092804415245 110.41835554 127.08447484 H 10 1 2 1.088032987907 112.58121215 4.35855562 C 1 2 3 1.504928839345 125.50699532 94.07251336 H 14 1 2 1.086952110436 114.70462028 331.55681151 H 14 1 2 1.089898469588 110.15479075 209.09720373 H 14 1 2 1.094695056396 108.93406430 92.47024754 C 4 2 1 1.513401144806 125.25726393 226.96258457 C 6 5 2 1.529507784239 109.79690606 205.11264211 H 18 4 2 1.087938250835 111.30768405 136.54233659 H 18 4 2 1.090811309383 108.15543746 255.27948099 H 5 2 1 1.086942729240 117.97641401 356.37853202 C 4 2 1 1.373156122889 90.09280883 357.31554922 C 3 1 2 1.344685461110 86.46306826 88.44607334 H 4 2 1 1.084833412493 70.31748974 118.39950704 H 3 1 2 1.081415205924 89.61991746 325.94219598 H 24 3 1 1.083380627552 119.57729520 96.23434525 H 23 4 2 1.087061678310 116.68453348 239.66988502 Au 2 1 3 2.077509839806 124.42909638 85.62050167 P 29 2 1 2.292826698053 174.63123690 206.52097102 C 19 6 5 1.520030529074 111.45064989 173.22637315 C 19 6 5 1.526594768281 109.23626483 294.66463865 O 31 19 6 1.204972296427 124.94002821 350.10096882 O 32 19 6 1.206830018637 124.84474213 103.90446371 O 31 19 6 1.331674731852 110.41979613 172.80915227 O 32 19 6 1.329436187955 110.73619294 286.87607725 C 35 31 19 1.442243585021 115.96979230 178.52792089 H 37 35 31 1.084483726924 105.47986224 180.15840881 H 37 35 31 1.087938753489 109.96666473 60.56934963 H 37 35 31 1.087978654217 110.06899085 299.81168477 C 36 32 19 1.443093852541 116.09416909 178.31136511 H 41 36 32 1.087856365958 109.95399919 60.63911717 H 41 36 32 1.087968739356 110.06606537 299.84468896 H 41 36 32 1.084437841909 105.41407116 180.20936437 O 30 29 2 1.584310157450 115.41683771 168.78535759 O 30 29 2 1.607251086576 115.37597865 49.50159657 O 30 29 2 1.604980324280 115.06767293 293.39770028 C 21 18 4 3.169620258859 128.87695088 332.95504176 C 48 21 18 1.390389911160 115.67173546 31.32310921 C 49 48 21 1.388025673342 120.25836849 82.16173886 C 50 49 48 1.384988313508 118.83725589 0.00000000 C 51 50 49 1.383784786117 121.90198385 0.38348661 C 48 21 18 1.388323373786 71.46253045 146.33729110 H 48 21 18 1.082436093868 84.17354000 270.73167833 H 49 48 21 1.082605920646 120.13097507 261.50518881 H 50 49 48 1.082658122124 121.72885026 179.04375661 H 52 51 50 1.082448663270 119.82596484 178.34163017 H 53 48 21 1.082951953492 120.23575434 71.79581104 C 47 30 29 4.158474098121 118.63281911 324.67331086 C 59 47 30 1.389061557437 59.86509335 98.60414805 C 60 59 47 1.387453938006 120.20114864 359.88032008 C 61 60 59 1.383177544081 118.68493303 359.88876885 C 62 61 60 1.382253144680 122.18567628 0.53585326 C 59 47 30 1.388027600254 60.20473523 278.43003923 H 59 47 30 1.082136753972 179.71809561 163.15379164 H 60 59 47 1.082295277044 120.67948117 179.72902066 H 61 60 59 1.082537983736 120.82788982 179.51051245 H 63 62 61 1.082895740372 120.06355096 178.64649048 H 64 59 47 1.082257428597 120.18726182 180.40409285 C 45 30 29 4.154131460275 130.85419321 159.45920535 C 70 45 30 1.388333451232 58.89204683 218.88666076 C 71 70 45 1.386680300231 120.23846690 0.23485831 C 72 71 70 1.383616123065 118.88106840 359.96916402 C 73 72 71 1.383265506573 121.98498837 359.51777045 C 70 45 30 1.387115579861 60.94340832 38.97945792 H 70 45 30 1.081928481734 179.00157358 210.37186778 H 71 70 45 1.082220817911 120.20645305 180.23856391 H 72 71 70 1.082070266495 121.65706899 180.15452226 H 74 73 72 1.080969755595 120.84184649 180.98284915 H 75 70 45 1.082338531363 120.10225575 179.71487281 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589570507008 0.00000000 0.00000000 C 1 2 0 5.712347095696 77.41967342 0.00000000 C 2 1 3 5.356672307345 123.27040559 319.44203066 C 2 1 3 2.702699520178 118.13834941 267.00925752 C 5 2 1 2.846209513035 121.62046594 209.46611994 H 6 5 2 2.066918592821 108.09804694 83.24359438 H 6 5 2 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116.68453348 239.66988502 Au 2 1 3 3.925924637760 124.42909638 85.62050167 P 29 2 1 4.332814531862 174.63123690 206.52097102 C 19 6 5 2.872441415150 111.45064989 173.22637315 C 19 6 5 2.884846029528 109.23626483 294.66463865 O 31 19 6 2.277067639210 124.94002821 350.10096882 O 32 19 6 2.280578225419 124.84474213 103.90446371 O 31 19 6 2.516500542664 110.41979613 172.80915227 O 32 19 6 2.512270307760 110.73619294 286.87607725 C 35 31 19 2.725445394095 115.96979230 178.52792089 H 37 35 31 2.049377240581 105.47986224 180.15840881 H 37 35 31 2.055906294573 109.96666473 60.56934963 H 37 35 31 2.055981696023 110.06899085 299.81168477 C 36 32 19 2.727052166848 116.09416909 178.31136511 H 41 36 32 2.055750604703 109.95399919 60.63911717 H 41 36 32 2.055962959650 110.06606537 299.84468896 H 41 36 32 2.049290530468 105.41407116 180.20936437 O 30 29 2 2.993912308771 115.41683771 168.78535759 O 30 29 2 3.037264382077 115.37597865 49.50159657 O 30 29 2 3.032973263221 115.06767293 293.39770028 C 21 18 4 5.989714237773 128.87695088 332.95504176 C 48 21 18 2.627456151459 115.67173546 31.32310921 C 49 48 21 2.622988389469 120.25836849 82.16173886 C 50 49 48 2.617248611212 118.83725589 0.00000000 C 51 50 49 2.614974274047 121.90198385 0.38348661 C 48 21 18 2.623550961778 71.46253045 146.33729110 H 48 21 18 2.045507774882 84.17354000 270.73167833 H 49 48 21 2.045828700983 120.13097507 261.50518881 H 50 49 48 2.045927347480 121.72885026 179.04375661 H 52 51 50 2.045531527610 119.82596484 178.34163017 H 53 48 21 2.046482608295 120.23575434 71.79581104 C 47 30 29 7.858377180454 118.63281911 324.67331086 C 59 47 30 2.624945926715 59.86509335 98.60414805 C 60 59 47 2.621907966263 120.20114864 359.88032008 C 61 60 59 2.613826752903 118.68493303 359.88876885 C 62 61 60 2.612079891197 122.18567628 0.53585326 C 59 47 30 2.622992030805 60.20473523 278.43003923 H 59 47 30 2.044942104457 179.71809561 163.15379164 H 60 59 47 2.045241669650 120.67948117 179.72902066 H 61 60 59 2.045700318829 120.82788982 179.51051245 H 63 62 61 2.046376380892 120.06355096 178.64649048 H 64 59 47 2.045170146450 120.18726182 180.40409285 C 45 30 29 7.850170784226 130.85419321 159.45920535 C 70 45 30 2.623570005391 58.89204683 218.88666076 C 71 70 45 2.620446002740 120.23846690 0.23485831 C 72 71 70 2.614655547070 118.88106840 359.96916402 C 73 72 71 2.613992977923 121.98498837 359.51777045 C 70 45 30 2.621268562032 60.94340832 38.97945792 H 70 45 30 2.044548526967 179.00157358 210.37186778 H 71 70 45 2.045100962280 120.20645305 180.23856391 H 72 71 70 2.044816461335 121.65706899 180.15452226 H 74 73 72 2.042736797127 120.84184649 180.98284915 H 75 70 45 2.045323408466 120.10225575 179.71487281 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.885 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430582240 Eh Current gradient norm .... 0.000397304 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... (DQ * DQ)^2 = 0.00000008023872 Bofill update is skipped done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045381527 -0.000619892 0.000699586 0.000845716 0.001269984 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04538153 and components: 1. -0.02326619 2. 0.14808126 3. 0.04772894 4. -0.00830276 5. -0.00214304 6. -0.00768207 7. 0.03763027 8. -0.00200536 9. -0.00213462 10. 0.00021317 11. 0.00330214 12. 0.02764328 13. -0.00254934 14. 0.00377682 15. -0.00212426 16. 0.04946053 17. -0.04849477 18. -0.03278901 19. -0.00111280 20. -0.00117923 21. -0.00124816 22. 0.15426509 23. -0.16058815 24. 0.09509313 25. -0.00566439 26. -0.00588138 27. -0.00611048 28. -0.00144920 29. -0.00936956 30. 0.00625160 31. -0.00157684 32. -0.00068628 33. -0.00102007 34. 0.00193501 35. 0.00021382 36. -0.00385435 37. 0.00013436 38. 0.00000737 39. 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344. 0.00080424 345. 0.00269298 346. 0.00294391 347. 0.00193588 348. -0.00016111 349. -0.00216744 350. -0.00021396 351. -0.00236817 352. -0.00001323 353. 0.00001932 354. -0.00017455 355. -0.00047697 356. -0.00067085 357. 0.00025083 358. 0.00005223 359. 0.00075070 360. 0.00055210 361. -0.00095458 362. 0.00015573 363. -0.00251207 364. -0.00140176 365. 0.00074615 366. 0.00229357 367. -0.00160475 368. -0.00005733 369. -0.00081027 370. 0.00148991 371. 0.00361890 372. 0.00591908 373. -0.00402810 374. -0.00845842 375. 0.00094400 376. -0.00375408 377. -0.00141548 378. -0.00611355 379. -0.00080797 380. 0.00154802 381. -0.00244407 382. -0.00008808 383. 0.00093952 384. -0.00017321 385. 0.00259086 386. 0.00147812 Lambda that maximizes along the TS mode: 0.00000002 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000022 step = -0.05061968 In cycle 2: lambdaN = 0.00000062 step = -0.00000084 In cycle 3: lambdaN = 0.00000062 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0506 fct2 99990.0506 fct3 0.0000 lambda1 -0.0506 lambda2 -99990.0506 Using lambda anyway Hessian diagonal increased by 0.0008 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04456163 and components: 1. -0.02326619 2. 0.14808126 3. 0.04772894 4. -0.00830276 5. -0.00214304 6. -0.00768207 7. 0.03763027 8. -0.00200536 9. -0.00213462 10. 0.00021317 11. 0.00330214 12. 0.02764328 13. -0.00254934 14. 0.00377682 15. -0.00212426 16. 0.04946053 17. -0.04849477 18. -0.03278901 19. -0.00111280 20. -0.00117923 21. -0.00124816 22. 0.15426509 23. -0.16058815 24. 0.09509313 25. -0.00566439 26. -0.00588138 27. -0.00611048 28. -0.00144920 29. -0.00936956 30. 0.00625160 31. -0.00157684 32. -0.00068628 33. -0.00102007 34. 0.00193501 35. 0.00021382 36. -0.00385435 37. 0.00013436 38. 0.00000737 39. 0.00004073 40. -0.00000561 41. 0.00029472 42. 0.00006528 43. -0.00014972 44. -0.00017582 45. -0.00317086 46. -0.00080957 47. -0.00499728 48. -0.00044609 49. 0.00068829 50. 0.00147607 51. 0.00448000 52. -0.00029031 53. 0.00018605 54. 0.00002072 55. -0.00007759 56. -0.00006454 57. 0.00003978 58. 0.03600373 59. 0.00013269 60. -0.00024823 61. -0.02884853 62. -0.00004648 63. -0.00000884 64. -0.00197989 65. 0.00285590 66. -0.00005794 67. -0.00017650 68. 0.00033250 69. -0.00000032 70. -0.00079933 71. 0.00410560 72. -0.00113054 73. -0.00008897 74. -0.00003184 75. 0.00041288 76. 0.00052576 77. -0.00027904 78. 0.00249610 79. -0.00039092 80. 0.00082966 81. 0.00055874 82. -0.00677870 83. 0.00199958 84. -0.00002017 85. -0.00001031 86. 0.00047502 87. -0.00007670 88. -0.00490573 89. -0.00523984 90. -0.01495541 91. -0.02723894 92. -0.05202560 93. 0.08324756 94. -0.02116219 95. -0.00664492 96. -0.02444598 97. -0.08881275 98. -0.00815559 99. -0.00977093 100. -0.07891426 101. -0.03311602 102. -0.04355700 103. 0.07785299 104. 0.04284208 105. 0.00274613 106. -0.10700835 107. 0.00593631 108. -0.01923810 109. -0.02488229 110. -0.00633106 111. 0.00820813 112. -0.00062342 113. -0.00846571 114. 0.02869837 115. -0.01339113 116. -0.00483209 117. 0.00862350 118. -0.00616817 119. -0.00553771 120. 0.02221771 121. 0.01634832 122. 0.01524603 123. 0.00041223 124. 0.00440010 125. -0.06924515 126. 0.03410997 127. -0.01032028 128. 0.01602550 129. -0.11940951 130. 0.05854072 131. 0.04080859 132. 0.01247766 133. 0.03823335 134. -0.01598636 135. -0.02646061 136. 0.04997632 137. 0.02232583 138. -0.08027471 139. 0.00116402 140. 0.01196483 141. -0.00194822 142. 0.02405246 143. 0.00754993 144. -0.03455354 145. -0.00575148 146. 0.00013513 147. -0.00066364 148. 0.00068808 149. 0.00310933 150. 0.00256368 151. -0.00557823 152. 0.00062713 153. 0.00123052 154. -0.00024880 155. -0.00003105 156. 0.00002064 157. -0.00001881 158. 0.00010653 159. 0.00017518 160. -0.00014400 161. -0.00013521 162. -0.00031550 163. 0.00087139 164. -0.00027670 165. -0.00005623 166. 0.01002419 167. -0.01719168 168. -0.00720801 169. -0.00065372 170. 0.00083417 171. -0.00015291 172. -0.00032422 173. 0.00010083 174. 0.00024129 175. 0.00291899 176. -0.00263231 177. -0.00017391 178. -0.00043992 179. -0.00287572 180. 0.00349322 181. 0.00012984 182. -0.00037085 183. 0.00024239 184. 0.00051019 185. -0.00080580 186. 0.00031703 187. -0.00025664 188. -0.00045043 189. 0.00070837 190. -0.00130132 191. 0.00244020 192. -0.00113550 193. -0.00329671 194. 0.00290760 195. 0.00039042 196. 0.00118701 197. -0.00031517 198. -0.00083935 199. -0.00002889 200. 0.00104798 201. -0.00102259 202. 0.00005663 203. 0.00007675 204. -0.00013144 205. 0.00123271 206. 0.00001263 207. -0.00124988 208. 0.00087777 209. -0.00068468 210. -0.00019322 211. -0.00015328 212. 0.00060641 213. -0.00045895 214. -0.00003802 215. -0.00064920 216. 0.00061121 217. 0.00014318 218. -0.00026422 219. 0.00010953 220. 0.00043728 221. -0.00035376 222. -0.00008999 223. -0.00881440 224. 0.07364845 225. 0.01293043 226. -0.06953242 227. 0.28428718 228. -0.10343069 229. 0.33960971 230. -0.04810816 231. -0.19269225 232. 0.13873719 233. -0.23232924 234. 0.17837418 235. -0.15755343 236. -0.05917875 237. 0.01527345 238. -0.04987839 239. 0.02457381 240. 0.01038300 241. -0.01729096 242. 0.04094618 243. 0.06352069 244. -0.03574336 245. -0.01316885 246. -0.09489379 247. -0.12561611 248. 0.20059655 249. 0.19923222 250. -0.12698044 251. -0.08255893 252. -0.04997619 253. -0.13684444 254. -0.02970076 255. -0.04800117 256. -0.11656901 257. -0.02576897 258. -0.00787444 259. -0.03718785 260. 0.00293888 261. -0.01495566 262. -0.06228350 263. -0.15954595 264. 0.17810099 265. -0.19169640 266. 0.14595055 267. 0.04069961 268. 0.07730276 269. -0.01237616 270. 0.02422699 271. 0.16581553 272. -0.05121207 273. 0.21721984 274. 0.00019224 275. -0.01866128 276. -0.08327196 277. -0.02351861 278. -0.01574796 279. -0.03738108 280. -0.04177307 281. 0.04397609 282. 0.00798073 283. -0.03814889 284. 0.04760027 285. -0.06125350 286. 0.06467488 287. -0.06361217 288. -0.00709869 289. 0.06703355 290. 0.00570438 291. 0.00212456 292. -0.00213315 293. -0.00007794 294. 0.00103974 295. 0.00110862 296. 0.00080903 297. 0.00021415 298. -0.00028459 299. 0.00058501 300. 0.00382366 301. -0.01136024 302. 0.03017646 303. 0.00641903 304. 0.01003426 305. -0.01265958 306. -0.00270000 307. -0.01466174 308. -0.02390492 309. 0.00065634 310. 0.00259106 311. -0.00114438 312. 0.00079034 313. 0.00864958 314. 0.01044361 315. 0.00036590 316. 0.00215992 317. -0.01264801 318. -0.00460410 319. -0.00459717 320. 0.00344674 321. -0.03798541 322. -0.04589403 323. 0.00416661 324. -0.00410314 325. 0.00395689 326. -0.00431285 327. 0.00067187 328. 0.00087954 329. -0.00108036 330. -0.00087270 331. -0.00127348 332. -0.00322232 333. 0.00050462 334. -0.00144422 335. 0.00145870 336. 0.00165848 337. 0.00005276 338. 0.00025254 339. -0.00207891 340. -0.00068908 341. -0.00229969 342. -0.00090986 343. 0.00055331 344. 0.00080424 345. 0.00269298 346. 0.00294391 347. 0.00193588 348. -0.00016111 349. -0.00216744 350. -0.00021396 351. -0.00236817 352. -0.00001323 353. 0.00001932 354. -0.00017455 355. -0.00047697 356. -0.00067085 357. 0.00025083 358. 0.00005223 359. 0.00075070 360. 0.00055210 361. -0.00095458 362. 0.00015573 363. -0.00251207 364. -0.00140176 365. 0.00074615 366. 0.00229357 367. -0.00160475 368. -0.00005733 369. -0.00081027 370. 0.00148991 371. 0.00361890 372. 0.00591908 373. -0.00402810 374. -0.00845842 375. 0.00094400 376. -0.00375408 377. -0.00141548 378. -0.00611355 379. -0.00080797 380. 0.00154802 381. -0.00244407 382. -0.00008808 383. 0.00093952 384. -0.00017321 385. 0.00259086 386. 0.00147812 Lambda that maximizes along the TS mode: 0.00000002 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000326 step = 0.00000326 In cycle 2: lambdaN = -0.00000326 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000326 Calculated stepsize too large ( 0.1206 > 0.1000). Scaled with 0.8291. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050898660 Transforming coordinates: Iter 0: RMS(Cart)= 0.0158474926 RMS(Int)= 0.0050670332 done Storing new coordinates .... done The predicted energy change is .... -0.000005685 Previously predicted energy change .... -0.000001054 Actually observed energy change .... -0.000000603 Ratio of predicted to observed change .... 0.572080364 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000006031 0.0000050000 YES RMS gradient 0.0000099397 0.0001000000 YES MAX gradient 0.0001019323 0.0003000000 YES RMS step 0.0050898660 0.0020000000 NO MAX step 0.0430634416 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0180 Max(Angles) 0.07 Max(Dihed) 2.47 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3703 0.000102 -0.0006 1.3697 2. B(C 4,C 1) 1.4302 -0.000031 0.0006 1.4308 3. B(C 5,C 4) 1.5061 0.000024 0.0000 1.5062 4. B(H 6,C 5) 1.0938 -0.000002 0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000002 -0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000014 0.0000 1.0823 7. B(C 9,C 0) 1.4959 0.000036 -0.0002 1.4958 8. B(H 10,C 9) 1.0943 -0.000000 0.0000 1.0943 9. B(H 11,H 8) 2.9305 -0.000005 -0.0019 2.9287 10. B(H 11,C 9) 1.0928 -0.000002 0.0000 1.0928 11. B(H 12,C 9) 1.0880 0.000002 -0.0000 1.0880 12. B(C 13,C 0) 1.5049 0.000027 -0.0000 1.5049 13. B(H 14,C 13) 1.0870 0.000003 0.0001 1.0870 14. B(H 15,C 13) 1.0899 -0.000003 -0.0001 1.0898 15. B(H 16,C 13) 1.0947 0.000002 0.0000 1.0947 16. B(C 17,C 3) 1.5134 0.000002 0.0001 1.5135 17. B(C 18,C 17) 1.5463 -0.000001 -0.0002 1.5461 18. B(C 18,C 5) 1.5295 0.000001 -0.0001 1.5294 19. B(H 19,C 17) 1.0879 0.000000 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000005 0.0000 1.0908 21. B(H 21,C 4) 1.0869 0.000004 0.0000 1.0870 22. B(C 22,C 3) 1.3732 -0.000002 0.0002 1.3733 23. B(C 23,C 22) 1.4299 -0.000002 -0.0000 1.4299 24. B(C 23,C 2) 1.3447 0.000070 -0.0003 1.3444 25. B(H 24,C 3) 1.0848 0.000000 0.0000 1.0849 26. B(H 25,C 2) 1.0814 0.000002 -0.0000 1.0814 27. B(H 26,C 23) 1.0834 0.000001 -0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000001 0.0000 1.0871 29. B(Au 28,C 1) 2.0775 0.000004 0.0000 2.0776 30. B(P 29,Au 28) 2.2928 -0.000001 0.0000 2.2929 31. B(C 30,C 18) 1.5200 0.000003 -0.0000 1.5200 32. B(C 31,C 18) 1.5266 -0.000001 0.0000 1.5266 33. B(O 32,C 30) 1.2050 -0.000004 0.0000 1.2050 34. B(O 33,C 31) 1.2068 0.000001 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000000 -0.0000 1.3317 36. B(O 35,C 31) 1.3294 -0.000003 0.0000 1.3294 37. B(C 36,O 34) 1.4422 0.000000 0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000000 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000000 0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000000 0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000000 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 -0.000000 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000004 -0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000002 0.0000 1.6073 47. B(O 46,P 29) 1.6050 0.000003 -0.0000 1.6050 48. B(C 48,C 47) 1.3904 -0.000002 0.0000 1.3904 49. B(C 49,C 48) 1.3880 0.000001 -0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000001 0.0000 1.3850 51. B(C 50,O 45) 1.4025 -0.000004 -0.0000 1.4025 52. B(C 51,C 50) 1.3838 0.000003 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 -0.000000 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000001 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000000 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000001 0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000000 0.0000 1.0827 58. B(H 55,H 25) 2.9667 0.000003 -0.0180 2.9487 59. B(H 56,C 51) 1.0824 0.000000 0.0000 1.0825 60. B(H 57,C 52) 1.0830 -0.000001 0.0000 1.0830 61. B(H 57,H 20) 3.0012 -0.000002 0.0010 3.0022 62. B(C 59,C 58) 1.3891 0.000001 -0.0000 1.3890 63. B(C 60,C 59) 1.3875 0.000001 0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000000 0.0000 1.3832 65. B(C 61,O 46) 1.4084 -0.000000 0.0000 1.4084 66. B(C 62,C 61) 1.3823 0.000000 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000000 -0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000000 0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000000 -0.0000 1.0821 70. B(H 65,C 59) 1.0823 0.000000 -0.0000 1.0823 71. B(H 66,O 32) 2.7612 -0.000001 0.0050 2.7662 72. B(H 66,C 60) 1.0825 0.000000 0.0000 1.0825 73. B(H 67,C 62) 1.0829 -0.000001 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000000 0.0000 1.0823 75. B(C 70,C 69) 1.3883 -0.000000 0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000000 0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000000 -0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000000 0.0000 1.4016 79. B(C 73,C 72) 1.3833 0.000000 -0.0000 1.3833 80. B(C 74,C 73) 1.3888 0.000002 -0.0000 1.3888 81. B(C 74,C 69) 1.3871 0.000001 0.0000 1.3871 82. B(H 75,H 7) 10.1254 -0.000005 0.0039 10.1293 83. B(H 75,C 69) 1.0819 0.000002 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 -0.000000 -0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000000 -0.0000 1.0821 86. B(H 78,C 73) 1.0810 0.000000 -0.0000 1.0810 87. B(H 79,C 74) 1.0823 -0.000000 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.31 0.000036 0.02 121.33 89. A(C 9,C 0,C 13) 112.92 -0.000019 0.06 112.97 90. A(C 1,C 0,C 13) 125.51 -0.000019 -0.01 125.50 91. A(C 4,C 1,Au 28) 117.42 -0.000012 -0.00 117.41 92. A(C 0,C 1,Au 28) 124.43 0.000019 0.02 124.44 93. A(C 0,C 1,C 4) 118.14 -0.000007 -0.01 118.13 94. A(H 8,C 2,H 25) 116.93 -0.000005 0.03 116.96 95. A(C 23,C 2,H 25) 122.41 0.000009 0.01 122.42 96. A(H 8,C 2,C 23) 120.58 -0.000006 0.01 120.60 97. A(C 17,C 3,C 22) 121.86 -0.000000 -0.01 121.85 98. A(C 22,C 3,H 24) 119.12 0.000002 -0.02 119.10 99. A(C 17,C 3,H 24) 116.05 -0.000001 -0.02 116.04 100. A(C 1,C 4,C 5) 121.62 -0.000002 0.01 121.63 101. A(C 5,C 4,H 21) 112.59 0.000004 -0.01 112.58 102. A(C 1,C 4,H 21) 117.98 -0.000003 -0.02 117.95 103. A(C 4,C 5,H 6) 108.10 0.000015 0.01 108.10 104. A(H 6,C 5,C 18) 111.53 -0.000005 0.00 111.53 105. A(H 6,C 5,H 7) 107.18 -0.000001 0.00 107.18 106. A(C 4,C 5,C 18) 109.80 -0.000009 -0.03 109.76 107. A(H 7,C 5,C 18) 109.30 0.000007 0.02 109.32 108. A(C 4,C 5,H 7) 110.91 -0.000006 0.00 110.91 109. A(H 10,C 9,H 11) 106.04 -0.000017 0.01 106.06 110. A(H 11,C 9,H 12) 109.50 0.000003 0.01 109.51 111. A(C 0,C 9,H 10) 109.30 -0.000023 0.01 109.31 112. A(C 0,C 9,H 12) 112.58 0.000015 -0.01 112.57 113. A(H 10,C 9,H 12) 108.77 -0.000006 -0.01 108.76 114. A(C 0,C 9,H 11) 110.42 0.000025 -0.00 110.42 115. A(C 0,C 13,H 14) 114.70 -0.000013 -0.04 114.67 116. A(H 15,C 13,H 16) 106.63 -0.000008 0.03 106.66 117. A(H 14,C 13,H 16) 107.81 0.000004 -0.03 107.78 118. A(H 14,C 13,H 15) 108.28 0.000002 -0.01 108.27 119. A(C 0,C 13,H 15) 110.15 0.000003 0.03 110.19 120. A(C 0,C 13,H 16) 108.93 0.000011 0.02 108.95 121. A(H 19,C 17,H 20) 108.20 -0.000002 -0.00 108.20 122. A(C 3,C 17,H 20) 108.16 0.000004 -0.00 108.15 123. A(C 18,C 17,H 20) 109.13 0.000017 -0.01 109.12 124. A(C 3,C 17,H 19) 111.31 0.000008 0.02 111.33 125. A(C 3,C 17,C 18) 109.72 -0.000026 -0.03 109.69 126. A(C 18,C 17,H 19) 110.27 -0.000001 0.02 110.28 127. A(C 30,C 18,C 31) 109.75 0.000001 -0.01 109.73 128. A(C 5,C 18,C 31) 109.24 -0.000001 0.01 109.25 129. A(C 5,C 18,C 17) 105.72 -0.000004 -0.04 105.69 130. A(C 17,C 18,C 30) 110.10 0.000006 0.01 110.11 131. A(C 5,C 18,C 30) 111.45 0.000004 0.01 111.46 132. A(C 17,C 18,C 31) 110.53 -0.000007 0.01 110.53 133. A(C 23,C 22,H 27) 117.37 0.000003 0.00 117.37 134. A(C 3,C 22,H 27) 116.68 0.000004 -0.01 116.67 135. A(C 3,C 22,C 23) 125.76 -0.000006 0.01 125.77 136. A(C 22,C 23,H 26) 116.90 -0.000008 0.01 116.91 137. A(C 2,C 23,H 26) 119.58 0.000001 0.00 119.58 138. A(C 2,C 23,C 22) 123.36 0.000009 -0.02 123.34 139. A(C 1,Au 28,P 29) 174.63 0.000008 -0.03 174.60 140. A(O 45,P 29,O 46) 100.28 -0.000010 0.00 100.29 141. A(O 44,P 29,O 46) 106.43 0.000003 -0.00 106.43 142. A(Au 28,P 29,O 46) 115.07 0.000006 0.07 115.14 143. A(O 44,P 29,O 45) 102.43 0.000006 0.00 102.43 144. A(Au 28,P 29,O 45) 115.38 -0.000001 -0.07 115.30 145. A(Au 28,P 29,O 44) 115.42 -0.000005 -0.00 115.41 146. A(O 32,C 30,O 34) 124.58 -0.000001 0.00 124.58 147. A(C 18,C 30,O 32) 124.94 0.000001 -0.01 124.93 148. A(C 18,C 30,O 34) 110.42 -0.000000 0.00 110.42 149. A(O 33,C 31,O 35) 124.35 0.000002 0.00 124.35 150. A(C 18,C 31,O 35) 110.74 0.000001 -0.00 110.73 151. A(C 18,C 31,O 33) 124.84 -0.000003 0.00 124.85 152. A(C 30,O 34,C 36) 115.97 -0.000001 0.00 115.97 153. A(C 31,O 35,C 40) 116.09 -0.000001 0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000000 -0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000000 -0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000000 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000000 0.00 109.53 158. A(H 37,C 36,H 39) 110.87 0.000000 0.00 110.87 159. A(O 34,C 36,H 39) 110.07 -0.000001 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000001 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000000 -0.00 110.88 162. A(O 35,C 40,H 43) 105.41 -0.000001 -0.00 105.41 163. A(H 41,C 40,H 42) 109.57 0.000000 -0.00 109.57 164. A(O 35,C 40,H 42) 110.07 -0.000001 0.00 110.07 165. A(O 35,C 40,H 41) 109.95 0.000000 -0.00 109.95 166. A(P 29,O 44,C 72) 128.90 0.000007 -0.01 128.89 167. A(P 29,O 45,C 50) 118.32 -0.000012 0.01 118.33 168. A(P 29,O 46,C 61) 118.28 0.000007 -0.01 118.27 169. A(C 52,C 47,H 53) 120.04 0.000000 -0.00 120.04 170. A(C 48,C 47,H 53) 120.02 0.000000 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000001 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 -0.000000 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000002 0.00 120.13 174. A(C 47,C 48,C 49) 120.26 0.000003 -0.00 120.26 175. A(C 50,C 49,H 55) 119.43 0.000004 -0.01 119.42 176. A(C 48,C 49,H 55) 121.73 -0.000002 0.01 121.73 177. A(C 48,C 49,C 50) 118.84 -0.000001 0.00 118.84 178. A(C 49,C 50,C 51) 121.90 -0.000001 -0.00 121.90 179. A(O 45,C 50,C 51) 119.90 -0.000012 0.01 119.91 180. A(O 45,C 50,C 49) 118.18 0.000013 -0.01 118.17 181. A(C 52,C 51,H 56) 121.51 -0.000000 0.00 121.51 182. A(C 50,C 51,H 56) 119.83 -0.000001 0.00 119.83 183. A(C 50,C 51,C 52) 118.65 0.000001 -0.00 118.65 184. A(C 51,C 52,H 57) 119.34 0.000002 -0.00 119.34 185. A(C 47,C 52,H 57) 120.24 -0.000002 0.00 120.24 186. A(C 47,C 52,C 51) 120.41 -0.000000 0.00 120.41 187. A(C 63,C 58,H 64) 119.92 0.000000 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 0.000000 -0.00 120.01 189. A(C 59,C 58,C 63) 120.07 -0.000001 0.00 120.07 190. A(C 60,C 59,H 65) 119.12 -0.000000 -0.01 119.11 191. A(C 58,C 59,H 65) 120.68 0.000001 0.01 120.69 192. A(C 58,C 59,C 60) 120.20 -0.000000 -0.00 120.20 193. A(C 61,C 60,H 66) 120.49 -0.000000 -0.00 120.49 194. A(C 59,C 60,H 66) 120.83 -0.000000 -0.00 120.82 195. A(C 59,C 60,C 61) 118.68 0.000001 0.00 118.69 196. A(C 60,C 61,C 62) 122.19 -0.000001 -0.00 122.18 197. A(O 46,C 61,C 62) 119.45 0.000002 -0.02 119.44 198. A(O 46,C 61,C 60) 118.35 -0.000001 0.02 118.37 199. A(C 63,C 62,H 67) 121.42 -0.000001 0.00 121.43 200. A(C 61,C 62,H 67) 120.06 0.000001 -0.00 120.06 201. A(C 61,C 62,C 63) 118.51 0.000000 -0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000000 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000000 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000001 0.00 120.35 205. A(C 74,C 69,H 75) 120.04 0.000001 0.00 120.04 206. A(C 70,C 69,H 75) 120.12 0.000000 -0.00 120.12 207. A(C 70,C 69,C 74) 119.84 -0.000001 0.00 119.84 208. A(C 69,C 70,C 71) 120.24 0.000001 0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000001 0.00 119.56 210. A(C 69,C 70,H 76) 120.21 0.000000 -0.00 120.20 211. A(C 70,C 71,C 72) 118.88 0.000001 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000001 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000001 0.00 121.66 214. A(C 71,C 72,C 73) 121.98 -0.000001 0.00 121.99 215. A(O 44,C 72,C 73) 122.20 0.000003 -0.01 122.19 216. A(O 44,C 72,C 71) 115.81 -0.000001 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000000 0.00 118.38 218. A(C 74,C 73,H 78) 120.78 0.000000 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000000 -0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000001 -0.00 120.67 221. A(C 73,C 74,H 79) 119.22 -0.000000 -0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000001 0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.62 -0.000005 0.07 -6.55 224. D(Au 28,C 1,C 0,C 13) 179.69 0.000014 0.01 179.70 225. D(C 4,C 1,C 0,C 13) 1.08 -0.000003 0.05 1.13 226. D(C 4,C 1,C 0,C 9) 174.77 -0.000023 0.11 174.88 227. D(C 5,C 4,C 1,Au 28) 30.76 0.000006 0.12 30.87 0.28 228. D(H 21,C 4,C 1,Au 28) 177.67 0.000005 -0.02 177.65 229. D(C 5,C 4,C 1,C 0) -150.53 0.000023 0.08 -150.46 0.34 230. D(H 21,C 4,C 1,C 0) -3.62 0.000022 -0.06 -3.68 231. D(H 6,C 5,C 4,C 1) 83.24 -0.000009 -0.03 83.21 232. D(H 7,C 5,C 4,H 21) 177.50 -0.000009 0.09 177.59 233. D(H 7,C 5,C 4,C 1) -33.98 -0.000012 -0.04 -34.03 234. D(H 6,C 5,C 4,H 21) -65.28 -0.000006 0.10 -65.18 235. D(C 18,C 5,C 4,C 1) -154.89 -0.000012 -0.05 -154.93 236. D(H 10,C 9,C 0,C 13) 57.80 -0.000012 0.46 58.26 237. D(H 10,C 9,C 0,C 1) -116.63 0.000006 0.41 -116.22 238. D(H 11,C 9,C 0,C 13) -58.49 0.000008 0.44 -58.05 239. D(H 11,C 9,C 0,C 1) 127.08 0.000026 0.39 127.47 240. D(H 12,C 9,C 0,C 1) 4.36 -0.000008 0.39 4.75 241. D(H 16,C 13,C 0,C 1) 92.47 -0.000007 -0.60 91.87 242. D(H 14,C 13,C 0,C 9) 157.41 0.000003 -0.61 156.80 243. D(H 15,C 13,C 0,C 9) 34.95 0.000007 -0.60 34.35 244. D(H 14,C 13,C 0,C 1) -28.44 -0.000012 -0.55 -29.00 245. D(H 15,C 13,C 0,C 1) -150.90 -0.000008 -0.54 -151.44 246. D(H 20,C 17,C 3,C 22) 139.07 0.000009 -0.01 139.06 247. D(C 18,C 17,C 3,C 22) -101.99 0.000017 -0.04 -102.03 248. D(C 18,C 17,C 3,H 24) 97.69 0.000015 0.10 97.79 249. D(H 19,C 17,C 3,H 24) -139.98 0.000001 0.12 -139.86 250. D(H 19,C 17,C 3,C 22) 20.34 0.000004 -0.02 20.32 251. D(C 17,C 18,C 5,H 6) 173.41 -0.000010 0.02 173.43 252. D(C 17,C 18,C 5,H 7) -68.25 -0.000010 0.04 -68.21 253. D(C 17,C 18,C 5,C 4) 53.61 -0.000019 0.03 53.65 254. D(C 30,C 18,C 5,H 7) 51.36 -0.000003 0.04 51.40 255. D(C 30,C 18,C 17,H 20) -27.86 -0.000001 -0.08 -27.94 256. D(C 30,C 18,C 5,C 4) 173.23 -0.000012 0.04 173.26 257. D(C 30,C 18,C 17,C 3) -146.19 -0.000001 -0.06 -146.25 258. D(C 30,C 18,C 17,H 19) 90.86 0.000007 -0.08 90.78 259. D(C 5,C 18,C 17,H 20) 92.64 0.000005 -0.08 92.56 260. D(C 5,C 18,C 17,H 19) -148.64 0.000013 -0.08 -148.71 261. D(C 5,C 18,C 17,C 3) -25.69 0.000005 -0.06 -25.75 262. D(C 30,C 18,C 5,H 6) -66.98 -0.000003 0.03 -66.95 263. D(H 27,C 22,C 3,H 24) 172.29 0.000009 -0.07 172.22 264. D(H 27,C 22,C 3,C 17) 12.56 0.000007 0.07 12.63 265. D(C 23,C 22,C 3,H 24) -12.78 0.000016 -0.08 -12.87 266. D(C 23,C 22,C 3,C 17) -172.51 0.000014 0.06 -172.45 267. D(H 26,C 23,C 22,H 27) 2.42 -0.000005 0.01 2.43 268. D(H 26,C 23,C 22,C 3) -172.47 -0.000012 0.02 -172.45 269. D(C 2,C 23,C 22,H 27) 177.76 0.000012 -0.04 177.71 270. D(C 2,C 23,C 22,C 3) 2.86 0.000005 -0.03 2.83 271. D(H 26,C 23,C 2,H 25) -176.47 0.000007 0.00 -176.46 272. D(H 26,C 23,C 2,H 8) 0.20 -0.000031 0.15 0.35 273. D(C 22,C 23,C 2,H 25) 8.32 -0.000011 0.05 8.37 274. D(C 22,C 23,C 2,H 8) -175.02 -0.000048 0.20 -174.82 275. D(P 29,Au 28,C 1,C 4) 25.14 -0.000017 2.42 27.56 276. D(P 29,Au 28,C 1,C 0) -153.48 -0.000035 2.47 -151.01 277. D(O 46,P 29,Au 28,C 1) -66.60 0.000005 -2.09 -68.69 278. D(O 45,P 29,Au 28,C 1) 49.50 -0.000004 -2.09 47.41 279. D(O 44,P 29,Au 28,C 1) 168.79 -0.000000 -2.15 166.64 280. D(O 34,C 30,C 18,C 17) -70.21 0.000001 -0.05 -70.25 281. D(O 34,C 30,C 18,C 5) 172.81 -0.000001 -0.02 172.79 282. D(O 32,C 30,C 18,C 31) -131.04 -0.000003 -0.04 -131.08 283. D(O 32,C 30,C 18,C 17) 107.09 0.000002 -0.05 107.04 284. D(O 32,C 30,C 18,C 5) -9.90 -0.000001 -0.02 -9.92 285. D(O 33,C 31,C 18,C 5) 103.90 -0.000005 0.07 103.98 286. D(O 35,C 31,C 18,C 17) 170.96 0.000006 0.09 171.05 287. D(O 35,C 31,C 18,C 5) -73.12 -0.000004 0.06 -73.07 288. D(O 33,C 31,C 18,C 30) -133.63 0.000000 0.09 -133.54 289. D(O 33,C 31,C 18,C 17) -12.01 0.000004 0.11 -11.91 290. D(C 36,O 34,C 30,C 18) 178.53 0.000000 0.00 178.53 291. D(C 36,O 34,C 30,O 32) 1.22 -0.000000 0.00 1.23 292. D(C 40,O 35,C 31,O 33) 1.27 0.000001 0.01 1.28 293. D(C 40,O 35,C 31,C 18) 178.31 -0.000001 0.03 178.34 294. D(H 39,C 36,O 34,C 30) -60.19 0.000000 -0.03 -60.22 295. D(H 38,C 36,O 34,C 30) 60.57 0.000000 -0.03 60.54 296. D(H 37,C 36,O 34,C 30) -179.84 0.000001 -0.03 -179.87 297. D(H 43,C 40,O 35,C 31) -179.79 -0.000001 0.07 -179.72 298. D(H 42,C 40,O 35,C 31) -60.16 -0.000000 0.07 -60.09 299. D(H 41,C 40,O 35,C 31) 60.64 -0.000000 0.07 60.71 300. D(C 72,O 44,P 29,O 46) 31.87 -0.000005 0.03 31.90 301. D(C 72,O 44,P 29,O 45) -72.94 0.000003 0.03 -72.91 302. D(C 72,O 44,P 29,Au 28) 160.86 0.000002 0.12 160.99 303. D(C 50,O 45,P 29,O 46) 91.79 -0.000006 0.01 91.80 304. D(C 50,O 45,P 29,O 44) -158.68 -0.000004 0.01 -158.66 305. D(C 50,O 45,P 29,Au 28) -32.45 -0.000006 -0.04 -32.49 306. D(C 61,O 46,P 29,O 45) -160.17 -0.000000 -0.05 -160.22 307. D(C 61,O 46,P 29,O 44) 93.47 -0.000004 -0.05 93.43 308. D(C 61,O 46,P 29,Au 28) -35.72 -0.000005 -0.10 -35.82 309. D(H 54,C 48,C 47,H 53) -0.00 0.000000 0.00 -0.00 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000000 0.00 178.99 311. D(C 49,C 48,C 47,H 53) -179.35 -0.000000 0.00 -179.35 312. D(C 49,C 48,C 47,C 52) -0.35 -0.000001 0.00 -0.35 313. D(H 55,C 49,C 48,H 54) -0.30 0.000001 -0.02 -0.32 314. D(H 55,C 49,C 48,C 47) 179.04 0.000001 -0.01 179.03 315. D(C 50,C 49,C 48,H 54) -179.35 -0.000001 -0.00 -179.35 316. D(C 50,C 49,C 48,C 47) -0.00 0.000000 -0.00 -0.00 317. D(C 51,C 50,C 49,H 55) -178.68 -0.000000 0.01 -178.67 318. D(C 51,C 50,C 49,C 48) 0.38 0.000001 -0.00 0.38 319. D(O 45,C 50,C 49,H 55) -0.31 0.000000 0.00 -0.31 320. D(O 45,C 50,C 49,C 48) 178.76 0.000002 -0.01 178.75 321. D(C 51,C 50,O 45,P 29) -78.45 -0.000001 0.01 -78.44 322. D(C 49,C 50,O 45,P 29) 103.15 -0.000002 0.01 103.16 323. D(H 56,C 51,C 50,C 49) 178.34 -0.000001 0.01 178.35 324. D(H 56,C 51,C 50,O 45) -0.00 -0.000002 0.02 0.01 325. D(C 52,C 51,C 50,C 49) -0.40 -0.000001 0.00 -0.39 326. D(C 52,C 51,C 50,O 45) -178.74 -0.000002 0.01 -178.73 327. D(H 57,C 52,C 51,H 56) 0.34 -0.000000 -0.00 0.34 328. D(H 57,C 52,C 51,C 50) 179.06 -0.000000 0.00 179.06 329. D(C 47,C 52,C 51,H 56) -178.69 -0.000000 -0.01 -178.69 330. D(C 47,C 52,C 51,C 50) 0.03 -0.000000 -0.00 0.03 331. D(H 57,C 52,C 47,H 53) 0.31 0.000001 -0.00 0.31 332. D(H 57,C 52,C 47,C 48) -178.68 0.000001 -0.00 -178.69 333. D(C 51,C 52,C 47,H 53) 179.33 0.000001 0.00 179.34 334. D(C 51,C 52,C 47,C 48) 0.34 0.000001 0.00 0.34 335. D(H 65,C 59,C 58,H 64) 0.02 0.000000 -0.01 0.02 336. D(H 65,C 59,C 58,C 63) 179.55 0.000001 -0.01 179.54 337. D(C 60,C 59,C 58,H 64) -179.83 0.000000 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.29 0.000000 -0.01 -0.30 339. D(H 66,C 60,C 59,H 65) -0.34 -0.000000 -0.03 -0.37 340. D(H 66,C 60,C 59,C 58) 179.51 0.000000 -0.03 179.48 341. D(C 61,C 60,C 59,H 65) -179.96 -0.000001 -0.00 -179.97 342. D(C 61,C 60,C 59,C 58) -0.11 -0.000000 -0.01 -0.12 343. D(C 62,C 61,C 60,H 66) -179.09 -0.000000 0.04 -179.04 344. D(C 62,C 61,C 60,C 59) 0.54 0.000000 0.02 0.55 345. D(O 46,C 61,C 60,H 66) -0.08 -0.000002 0.03 -0.05 346. D(O 46,C 61,C 60,C 59) 179.54 -0.000001 0.00 179.55 347. D(C 62,C 61,O 46,P 29) -81.78 -0.000003 -0.32 -82.10 348. D(C 60,C 61,O 46,P 29) 99.18 -0.000001 -0.31 98.87 349. D(C 63,C 62,C 61,O 46) -179.53 0.000001 0.00 -179.53 350. D(H 67,C 62,C 61,C 60) 178.65 -0.000001 -0.01 178.64 351. D(H 67,C 62,C 61,O 46) -0.35 0.000000 0.00 -0.35 352. D(C 63,C 62,C 61,C 60) -0.54 0.000000 -0.01 -0.55 353. D(H 68,C 63,C 62,H 67) 0.66 0.000001 0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000001 0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.06 0.000001 -0.00 -179.06 356. D(C 58,C 63,C 62,C 61) 0.11 -0.000000 -0.00 0.11 357. D(H 68,C 63,C 58,H 64) 0.11 0.000001 0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.42 0.000001 0.01 -179.42 359. D(C 62,C 63,C 58,H 64) 179.83 0.000000 0.01 179.83 360. D(C 62,C 63,C 58,C 59) 0.29 0.000000 0.01 0.30 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000000 0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.67 -0.000000 0.01 -179.66 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000000 -0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000000 0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.15 0.000000 -0.01 0.14 366. D(H 77,C 71,C 70,C 69) -179.85 0.000000 -0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.97 0.000000 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 0.000000 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.34 -0.000000 -0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.48 0.000000 -0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.45 0.000000 0.01 0.47 372. D(O 44,C 72,C 71,C 70) -179.37 0.000000 0.01 -179.35 373. D(C 73,C 72,O 44,P 29) 38.72 -0.000002 0.16 38.88 374. D(C 71,C 72,O 44,P 29) -142.39 -0.000003 0.14 -142.25 375. D(H 78,C 73,C 72,C 71) -179.02 -0.000000 0.01 -179.01 376. D(H 78,C 73,C 72,O 44) -0.20 -0.000001 -0.01 -0.21 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000000 0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.49 -0.000001 -0.01 179.47 379. D(H 79,C 74,C 73,H 78) -0.42 0.000000 0.00 -0.42 380. D(H 79,C 74,C 73,C 72) 179.88 -0.000000 0.01 179.89 381. D(C 69,C 74,C 73,H 78) 179.33 0.000000 -0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000000 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.11 0.000000 -0.01 -0.12 384. D(H 79,C 74,C 69,C 70) 179.62 0.000000 -0.01 179.61 385. D(C 73,C 74,C 69,H 75) -179.86 0.000000 0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 0.000000 -0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.057 %) Internal coordinates : 0.000 s ( 0.090 %) B/P matrices and projection : 0.037 s (39.874 %) Hessian update/contruction : 0.015 s (15.968 %) Making the step : 0.035 s (36.931 %) Converting the step to Cartesian: 0.003 s ( 3.450 %) Storing new data : 0.000 s ( 0.087 %) Checking convergence : 0.000 s ( 0.192 %) Final printing : 0.003 s ( 3.352 %) Total time : 0.093 s Time for energy+gradient : 1.906 s Time for complete geometry iter : 2.270 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.570019 -0.634583 -3.592382 C -0.359581 -0.639995 -2.238944 C 2.429678 -0.334728 -3.389506 C 1.800979 -1.995322 -1.006101 C -0.194576 -1.902901 -1.586963 C -0.601980 -2.109879 -0.151805 H -1.674722 -2.322251 -0.130234 H -0.441088 -1.203333 0.433269 H 2.566467 0.218988 -4.309313 C -0.863757 0.634047 -4.328328 H -1.869087 0.579239 -4.757072 H -0.180739 0.751475 -5.173309 H -0.803858 1.511703 -3.688067 C -0.668533 -1.856058 -4.465910 H -0.102586 -2.713923 -4.111787 H -0.337784 -1.622503 -5.477749 H -1.718684 -2.156052 -4.540434 C 1.692127 -2.895667 0.205574 C 0.209363 -3.255074 0.455953 H 2.283612 -3.800218 0.080947 H 2.078595 -2.352041 1.068685 H -0.304555 -2.803358 -2.185775 C 2.203287 -2.472169 -2.229547 C 2.481073 -1.678158 -3.385834 H 1.874392 -0.931969 -0.804130 H 2.303064 0.242826 -2.484075 H 2.666813 -2.208807 -4.311912 H 2.236456 -3.552547 -2.345333 Au -0.220052 1.068204 -1.064716 P 0.062944 2.840426 0.362306 C -0.050872 -3.390810 1.947352 C -0.152348 -4.558809 -0.251177 O -0.661316 -2.596014 2.616414 O 0.537031 -5.111798 -1.072993 O 0.540930 -4.484052 2.424732 O -1.361828 -4.972497 0.114112 C 0.397740 -4.712159 3.841624 H 0.938113 -5.630608 4.042990 H -0.654641 -4.818005 4.096374 H 0.825001 -3.880961 4.398634 C -1.836575 -6.180828 -0.516025 H -1.169088 -7.007733 -0.283372 H -1.886170 -6.044894 -1.594327 H -2.824037 -6.352926 -0.102143 O -0.414695 4.244635 -0.194535 O 1.581969 3.138321 0.794833 O -0.617701 2.669061 1.805666 C 4.256637 -0.029926 1.118482 C 4.282352 0.798872 0.002396 C 3.383312 1.850535 -0.108649 C 2.466167 2.055664 0.908704 C 2.427306 1.248407 2.031944 C 3.333529 0.198503 2.129983 H 4.966408 -0.842454 1.206097 H 5.011505 0.633589 -0.780582 H 3.392161 2.519820 -0.959607 H 1.713917 1.455413 2.819302 H 3.323168 -0.430919 3.011183 C -4.240245 0.644320 2.071901 C -3.050522 -0.015457 2.352457 C -1.840873 0.658025 2.261764 C -1.848589 1.989242 1.886233 C -3.019746 2.669656 1.610532 C -4.223493 1.982993 1.705427 H -5.182216 0.116897 2.146276 H -3.052517 -1.057091 2.646232 H -0.908355 0.156100 2.486269 H -2.987420 3.717921 1.340808 H -5.150051 2.501404 1.495601 C -1.408493 7.757964 1.786872 C -2.126520 7.332463 0.677426 C -1.782209 6.154074 0.032634 C -0.715257 5.416175 0.513784 C 0.022256 5.823901 1.610710 C -0.338717 7.004403 2.247117 H -1.679407 8.677195 2.289062 H -2.958789 7.918554 0.309967 H -2.324346 5.802226 -0.835213 H 0.862322 5.240969 1.961371 H 0.227960 7.335267 3.107850 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.077181 -1.199187 -6.788618 1 C 6.0000 0 12.011 -0.679509 -1.209415 -4.230991 2 C 6.0000 0 12.011 4.591426 -0.632544 -6.405238 3 C 6.0000 0 12.011 3.403357 -3.770613 -1.901255 4 C 6.0000 0 12.011 -0.367695 -3.595962 -2.998926 5 C 6.0000 0 12.011 -1.137578 -3.987094 -0.286869 6 H 1.0000 0 1.008 -3.164766 -4.388419 -0.246107 7 H 1.0000 0 1.008 -0.833536 -2.273971 0.818759 8 H 1.0000 0 1.008 4.849920 0.413827 -8.143422 9 C 6.0000 0 12.011 -1.632264 1.198175 -8.179354 10 H 1.0000 0 1.008 -3.532062 1.094603 -8.989564 11 H 1.0000 0 1.008 -0.341547 1.420082 -9.776136 12 H 1.0000 0 1.008 -1.519071 2.856704 -6.969436 13 C 6.0000 0 12.011 -1.263344 -3.507441 -8.439348 14 H 1.0000 0 1.008 -0.193859 -5.128571 -7.770152 15 H 1.0000 0 1.008 -0.638319 -3.066086 -10.351446 16 H 1.0000 0 1.008 -3.247843 -4.074348 -8.580176 17 C 6.0000 0 12.011 3.197657 -5.472017 0.388479 18 C 6.0000 0 12.011 0.395639 -6.151199 0.861626 19 H 1.0000 0 1.008 4.315401 -7.181372 0.152968 20 H 1.0000 0 1.008 3.927975 -4.444713 2.019522 21 H 1.0000 0 1.008 -0.575525 -5.297579 -4.130516 22 C 6.0000 0 12.011 4.163608 -4.671723 -4.213233 23 C 6.0000 0 12.011 4.688549 -3.171259 -6.398300 24 H 1.0000 0 1.008 3.542087 -1.761167 -1.519585 25 H 1.0000 0 1.008 4.352161 0.458874 -4.694222 26 H 1.0000 0 1.008 5.039546 -4.174040 -8.148332 27 H 1.0000 0 1.008 4.226289 -6.713341 -4.432037 28 Au 79.0000 0 196.966 -0.415838 2.018613 -2.012022 29 P 15.0000 0 30.974 0.118947 5.367628 0.684658 30 C 6.0000 0 12.011 -0.096134 -6.407702 3.679963 31 C 6.0000 0 12.011 -0.287896 -8.614900 -0.474655 32 O 8.0000 0 15.999 -1.249705 -4.905756 4.944306 33 O 8.0000 0 15.999 1.014842 -9.659897 -2.027663 34 O 8.0000 0 15.999 1.022209 -8.473631 4.582079 35 O 8.0000 0 15.999 -2.573483 -9.396657 0.215641 36 C 6.0000 0 12.011 0.751620 -8.904689 7.259617 37 H 1.0000 0 1.008 1.772777 -10.640306 7.640143 38 H 1.0000 0 1.008 -1.237091 -9.104710 7.741024 39 H 1.0000 0 1.008 1.559027 -7.333954 8.312213 40 C 6.0000 0 12.011 -3.470624 -11.680071 -0.975147 41 H 1.0000 0 1.008 -2.209257 -13.242697 -0.535495 42 H 1.0000 0 1.008 -3.564345 -11.423194 -3.012841 43 H 1.0000 0 1.008 -5.336656 -12.005291 -0.193022 44 O 8.0000 0 15.999 -0.783660 8.021197 -0.367617 45 O 8.0000 0 15.999 2.989487 5.930568 1.502016 46 O 8.0000 0 15.999 -1.167285 5.043795 3.412214 47 C 6.0000 0 12.011 8.043878 -0.056552 2.113625 48 C 6.0000 0 12.011 8.092473 1.509649 0.004527 49 C 6.0000 0 12.011 6.393533 3.497003 -0.205317 50 C 6.0000 0 12.011 4.660380 3.884643 1.717201 51 C 6.0000 0 12.011 4.586944 2.359146 3.839818 52 C 6.0000 0 12.011 6.299457 0.375116 4.025084 53 H 1.0000 0 1.008 9.385151 -1.592008 2.279192 54 H 1.0000 0 1.008 9.470373 1.197309 -1.475087 55 H 1.0000 0 1.008 6.410255 4.761770 -1.813394 56 H 1.0000 0 1.008 3.238833 2.750332 5.327709 57 H 1.0000 0 1.008 6.279878 -0.814320 5.690310 58 C 6.0000 0 12.011 -8.012901 1.217588 3.915325 59 C 6.0000 0 12.011 -5.764651 -0.029210 4.445500 60 C 6.0000 0 12.011 -3.478745 1.243486 4.274115 61 C 6.0000 0 12.011 -3.493326 3.759122 3.564463 62 C 6.0000 0 12.011 -5.706493 5.044920 3.043465 63 C 6.0000 0 12.011 -7.981246 3.747315 3.222790 64 H 1.0000 0 1.008 -9.792969 0.220903 4.055873 65 H 1.0000 0 1.008 -5.768421 -1.997612 5.000653 66 H 1.0000 0 1.008 -1.716542 0.294986 4.698367 67 H 1.0000 0 1.008 -5.645405 7.025852 2.533760 68 H 1.0000 0 1.008 -9.732186 4.726969 2.826276 69 C 6.0000 0 12.011 -2.661667 14.660427 3.376699 70 C 6.0000 0 12.011 -4.018540 13.856347 1.280150 71 C 6.0000 0 12.011 -3.367887 11.629515 0.061670 72 C 6.0000 0 12.011 -1.351640 10.235087 0.970911 73 C 6.0000 0 12.011 0.042058 11.005578 3.043801 74 C 6.0000 0 12.011 -0.640082 13.236403 4.246437 75 H 1.0000 0 1.008 -3.173620 16.397523 4.325701 76 H 1.0000 0 1.008 -5.591301 14.963898 0.585753 77 H 1.0000 0 1.008 -4.392377 10.964618 -1.578323 78 H 1.0000 0 1.008 1.629553 9.903996 3.706454 79 H 1.0000 0 1.008 0.430782 13.861646 5.872986 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369710466251 0.00000000 0.00000000 C 1 2 0 3.021466146065 77.37991516 0.00000000 C 2 1 3 2.832813824876 123.30520259 319.37090083 C 2 1 3 1.430817018905 118.12925700 266.96824782 C 5 2 1 1.506153699842 121.62062086 209.53998418 H 6 5 2 1.093774101277 108.10538109 83.21152311 H 6 5 2 1.090881270236 110.91333609 325.97408946 H 3 1 2 1.082292967273 96.84515867 208.87641057 C 1 2 3 1.495766995908 121.31187966 267.91834177 H 10 1 2 1.094309974531 109.31143258 243.78068906 H 10 1 2 1.092838299275 110.41564844 127.47319855 H 10 1 2 1.088026738241 112.56998265 4.75211733 C 1 2 3 1.504911503417 125.47908629 94.16423651 H 14 1 2 1.087029153335 114.66874515 331.00438873 H 14 1 2 1.089844500486 110.18791244 208.55690956 H 14 1 2 1.094699863787 108.94992689 91.86664515 C 4 2 1 1.513481054302 125.32248391 227.01794936 C 6 5 2 1.529418078144 109.75817979 205.06768710 H 18 4 2 1.087933875450 111.33357649 136.60636972 H 18 4 2 1.090801141813 108.15090723 255.35492171 H 5 2 1 1.086965364504 117.93689972 356.31967442 C 4 2 1 1.373336842531 90.10568448 357.41641380 C 3 1 2 1.344417878041 86.50094728 88.47892852 H 4 2 1 1.084850993479 70.34700261 118.46702201 H 3 1 2 1.081389726266 89.59787760 325.97720456 H 24 3 1 1.083377348909 119.58206598 96.23899297 H 23 4 2 1.087070917085 116.67345600 239.64447299 Au 2 1 3 2.077552065533 124.44065020 85.53450490 P 29 2 1 2.292869595170 174.60361941 208.99024642 C 19 6 5 1.520006207866 111.46552061 173.26517306 C 19 6 5 1.526627061861 109.25043108 294.70670096 O 31 19 6 1.204983391467 124.93368562 350.07777086 O 32 19 6 1.206823220976 124.84775113 103.97778080 O 31 19 6 1.331652890385 110.42402709 172.78715078 O 32 19 6 1.329442532086 110.73368253 286.93274196 C 35 31 19 1.442261834830 115.97007023 178.53064636 H 37 35 31 1.084481375695 105.47919274 180.12655004 H 37 35 31 1.087936519975 109.96609556 60.53832379 H 37 35 31 1.087980466029 110.06841601 299.78004469 C 36 32 19 1.443094114475 116.09530644 178.34106652 H 41 36 32 1.087859769673 109.95157508 60.70830385 H 41 36 32 1.087966627677 110.06936265 299.91470150 H 41 36 32 1.084434306292 105.41382769 180.27596091 O 30 29 2 1.584301491018 115.41096239 166.63661761 O 30 29 2 1.607251166865 115.30229393 47.41614251 O 30 29 2 1.604971136070 115.14025090 291.30844047 C 21 18 4 3.184111248447 128.18340203 332.59346154 C 48 21 18 1.390401502681 115.77330064 31.99450450 C 49 48 21 1.388019840748 120.25674721 81.80734308 C 50 49 48 1.385005344907 118.83997623 0.00000000 C 51 50 49 1.383778791270 121.90022609 0.38282546 C 48 21 18 1.388322692319 71.12934650 146.86855035 H 48 21 18 1.082429573825 84.39693657 271.27318405 H 49 48 21 1.082606797414 120.13223091 261.15291149 H 50 49 48 1.082658991200 121.73353810 179.03064411 H 52 51 50 1.082455272508 119.82649876 178.34877982 H 53 48 21 1.082955812269 120.23675794 71.83894339 C 47 30 29 4.158519458635 118.61929927 324.56747534 C 59 47 30 1.389049480713 59.87327984 98.29492125 C 60 59 47 1.387463188321 120.19680542 359.88435073 C 61 60 59 1.383193001998 118.68856018 359.88110989 C 62 61 60 1.382238763955 122.18381115 0.55198376 C 59 47 30 1.388031009812 60.19877131 278.11130304 H 59 47 30 1.082135604546 179.72626985 163.53132350 H 60 59 47 1.082269689922 120.69024552 179.72866387 H 61 60 59 1.082552217758 120.82362427 179.47588022 H 63 62 61 1.082891761097 120.05973710 178.63613736 H 64 59 47 1.082259712368 120.18746448 180.40097200 C 45 30 29 4.154165607572 130.84993191 159.58950221 C 70 45 30 1.388338160159 58.89340968 219.03623818 C 71 70 45 1.386688973636 120.23900211 0.23932960 C 72 71 70 1.383613668849 118.87981653 359.96990426 C 73 72 71 1.383261456795 121.98598707 359.51602096 C 70 45 30 1.387119761893 60.94216501 39.12526686 H 70 45 30 1.081931386104 179.00119172 210.06791740 H 71 70 45 1.082220592311 120.20458367 180.24828978 H 72 71 70 1.082066697110 121.65811330 180.15380618 H 74 73 72 1.080964729583 120.84001280 180.98885476 H 75 70 45 1.082337686604 120.10464261 179.70082362 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.588377663980 0.00000000 0.00000000 C 1 2 0 5.709743538978 77.37991516 0.00000000 C 2 1 3 5.353242317401 123.30520259 319.37090083 C 2 1 3 2.703852313484 118.12925700 266.96824782 C 5 2 1 2.846218008294 121.62062086 209.53998418 H 6 5 2 2.066933503790 108.10538109 83.21152311 H 6 5 2 2.061466845369 110.91333609 325.97408946 H 3 1 2 2.045237304815 96.84515867 208.87641057 C 1 2 3 2.826589982424 121.31187966 267.91834177 H 10 1 2 2.067946157483 109.31143258 243.78068906 H 10 1 2 2.065165094290 110.41564844 127.47319855 H 10 1 2 2.056072561659 112.56998265 4.75211733 C 1 2 3 2.843870597247 125.47908629 94.16423651 H 14 1 2 2.054187399391 114.66874515 331.00438873 H 14 1 2 2.059507634479 110.18791244 208.55690956 H 14 1 2 2.068682941398 108.94992689 91.86664515 C 4 2 1 2.860064701509 125.32248391 227.01794936 C 6 5 2 2.890181311960 109.75817979 205.06768710 H 18 4 2 2.055897076416 111.33357649 136.60636972 H 18 4 2 2.061315424595 108.15090723 255.35492171 H 5 2 1 2.054066855970 117.93689972 356.31967442 C 4 2 1 2.595230522008 90.10568448 357.41641380 C 3 1 2 2.540581599045 86.50094728 88.47892852 H 4 2 1 2.050071273789 70.34700261 118.46702201 H 3 1 2 2.043530426678 89.59787760 325.97720456 H 24 3 1 2.047286489132 119.58206598 96.23899297 H 23 4 2 2.054266321441 116.67345600 239.64447299 Au 2 1 3 3.926004432819 124.44065020 85.53450490 P 29 2 1 4.332895595666 174.60361941 208.99024642 C 19 6 5 2.872395454727 111.46552061 173.26517306 C 19 6 5 2.884907055549 109.25043108 294.70670096 O 31 19 6 2.277088605795 124.93368562 350.07777086 O 32 19 6 2.280565379701 124.84775113 103.97778080 O 31 19 6 2.516459268273 110.42402709 172.78715078 O 32 19 6 2.512282296429 110.73368253 286.93274196 C 35 31 19 2.725479881235 115.97007023 178.53064636 H 37 35 31 2.049372797402 105.47919274 180.12655004 H 37 35 31 2.055902073845 109.96609556 60.53832379 H 37 35 31 2.055985119851 110.06841601 299.78004469 C 36 32 19 2.727052661832 116.09530644 178.34106652 H 41 36 32 2.055757036793 109.95157508 60.70830385 H 41 36 32 2.055958969155 110.06936265 299.91470150 H 41 36 32 2.049283849121 105.41382769 180.27596091 O 30 29 2 2.993895931587 115.41096239 166.63661761 O 30 29 2 3.037264533800 115.30229393 47.41614251 O 30 29 2 3.032955900021 115.14025090 291.30844047 C 21 18 4 6.017098239503 128.18340203 332.59346154 C 48 21 18 2.627478056259 115.77330064 31.99450450 C 49 48 21 2.622977367463 120.25674721 81.80734308 C 50 49 48 2.617280795891 118.83997623 0.00000000 C 51 50 49 2.614962945430 121.90022609 0.38282546 C 48 21 18 2.623549673991 71.12934650 146.86855035 H 48 21 18 2.045495453786 84.39693657 271.27318405 H 49 48 21 2.045830357834 120.13223091 261.15291149 H 50 49 48 2.045928989796 121.73353810 179.03064411 H 52 51 50 2.045544017260 119.82649876 178.34877982 H 53 48 21 2.046489900326 120.23675794 71.83894339 C 47 30 29 7.858462899402 118.61929927 324.56747534 C 59 47 30 2.624923105013 59.87327984 98.29492125 C 60 59 47 2.621925446824 120.19680542 359.88435073 C 61 60 59 2.613855964133 118.68856018 359.88110989 C 62 61 60 2.612052715565 122.18381115 0.55198376 C 59 47 30 2.622998473935 60.19877131 278.11130304 H 59 47 30 2.044939932357 179.72626985 163.53132350 H 60 59 47 2.045193316997 120.69024552 179.72866387 H 61 60 59 2.045727217232 120.82362427 179.47588022 H 63 62 61 2.046368861153 120.05973710 178.63613736 H 64 59 47 2.045174462152 120.18746448 180.40097200 C 45 30 29 7.850235313265 130.84993191 159.58950221 C 70 45 30 2.623578903972 58.89340968 219.03623818 C 71 70 45 2.620462393100 120.23900211 0.23932960 C 72 71 70 2.614650909275 118.87981653 359.96990426 C 73 72 71 2.613985324952 121.98598707 359.51602096 C 70 45 30 2.621276464927 60.94216501 39.12526686 H 70 45 30 2.044554015430 179.00119172 210.06791740 H 71 70 45 2.045100535958 120.20458367 180.24828978 H 72 71 70 2.044809716174 121.65811330 180.15380618 H 74 73 72 2.042727299341 120.84001280 180.98885476 H 75 70 45 2.045321812104 120.10464261 179.70082362 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.865 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430581993 Eh Current gradient norm .... 0.000840183 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045432567 0.000116270 0.000699875 0.000873759 0.001286978 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04543257 and components: 1. -0.02320744 2. 0.14811152 3. 0.04776113 4. -0.00831285 5. -0.00215013 6. -0.00768482 7. 0.03763276 8. -0.00197994 9. -0.00310194 10. 0.00018519 11. 0.00330528 12. 0.02772070 13. -0.00251467 14. 0.00374153 15. -0.00212050 16. 0.04949789 17. -0.04850835 18. -0.03278766 19. -0.00111319 20. -0.00116957 21. -0.00123531 22. 0.15435567 23. -0.16068242 24. 0.09519342 25. -0.00566855 26. -0.00588030 27. -0.00611116 28. -0.00145098 29. -0.00937274 30. 0.00621436 31. -0.00157972 32. -0.00067283 33. -0.00102319 34. 0.00193315 35. 0.00021142 36. -0.00385710 37. 0.00014261 38. 0.00000703 39. 0.00003918 40. -0.00000530 41. 0.00029360 42. 0.00006731 43. -0.00015044 44. -0.00017783 45. -0.00317971 46. -0.00079730 47. -0.00499807 48. -0.00045185 49. 0.00069183 50. 0.00148005 51. 0.00446942 52. -0.00028066 53. 0.00018572 54. 0.00002071 55. -0.00007870 56. -0.00006130 57. 0.00004030 58. 0.02662189 59. 0.00013403 60. -0.00025009 61. -0.02825792 62. -0.00005035 63. -0.00000310 64. -0.00197429 65. 0.00287708 66. -0.00006918 67. -0.00017649 68. 0.00033423 69. -0.00000018 70. -0.00080815 71. 0.00677591 72. -0.00112439 73. -0.00009177 74. -0.00003032 75. 0.00041439 76. 0.00052660 77. -0.00028109 78. 0.00251109 79. -0.00039508 80. 0.00083172 81. 0.00055995 82. -0.00468520 83. 0.00199914 84. -0.00002070 85. -0.00001120 86. 0.00047368 87. -0.00007807 88. -0.00487510 89. -0.00511792 90. -0.01519167 91. -0.02724051 92. -0.05196071 93. 0.08316861 94. -0.02118020 95. -0.00665196 96. -0.02448775 97. -0.08880531 98. -0.00823067 99. -0.00979996 100. -0.07888207 101. -0.03318024 102. -0.04368416 103. 0.07795124 104. 0.04284869 105. 0.00275962 106. -0.10714681 107. 0.00598196 108. -0.01926116 109. -0.02485080 110. -0.00624741 111. 0.00811560 112. -0.00061386 113. -0.00858583 114. 0.02877572 115. -0.01360680 116. -0.00473569 117. 0.00853919 118. -0.00618409 119. -0.00540582 120. 0.02232317 121. 0.01635435 122. 0.01524614 123. 0.00041200 124. 0.00444178 125. -0.06931465 126. 0.03413163 127. -0.01035898 128. 0.01606446 129. -0.11947072 130. 0.05857646 131. 0.04085042 132. 0.01246054 133. 0.03826957 134. -0.01595910 135. -0.02653192 136. 0.05000291 137. 0.02234130 138. -0.08032023 139. 0.00103997 140. 0.01194398 141. -0.00193173 142. 0.02442497 143. 0.00758162 144. -0.03490599 145. -0.00581327 146. 0.00013763 147. -0.00067928 148. 0.00070112 149. 0.00311218 150. 0.00255115 151. -0.00556542 152. 0.00062421 153. 0.00123631 154. -0.00024618 155. -0.00003203 156. 0.00001734 157. -0.00001451 158. 0.00010856 159. 0.00017010 160. -0.00013389 161. -0.00014121 162. -0.00031932 163. 0.00086807 164. -0.00026441 165. -0.00006540 166. 0.00999862 167. -0.01715581 168. -0.00727265 169. -0.00065327 170. 0.00083942 171. -0.00015851 172. -0.00032147 173. 0.00009239 174. 0.00024724 175. 0.00292083 176. -0.00263916 177. -0.00016929 178. -0.00045455 179. -0.00290149 180. 0.00353269 181. 0.00013089 182. -0.00037955 183. 0.00025034 184. 0.00051576 185. -0.00081310 186. 0.00031888 187. -0.00026018 188. -0.00045577 189. 0.00071720 190. -0.00132059 191. 0.00248339 192. -0.00115943 193. -0.00331242 194. 0.00290336 195. 0.00040964 196. 0.00118189 197. -0.00037333 198. -0.00077679 199. -0.00001006 200. 0.00103553 201. -0.00102909 202. 0.00005292 203. 0.00007369 204. -0.00012457 205. 0.00123575 206. 0.00000929 207. -0.00124966 208. 0.00087923 209. -0.00068286 210. -0.00019650 211. -0.00015704 212. 0.00060602 213. -0.00045477 214. -0.00003368 215. -0.00066762 216. 0.00062424 217. 0.00014350 218. -0.00025597 219. 0.00010090 220. 0.00043461 221. -0.00035976 222. -0.00008147 223. -0.00865876 224. 0.07377584 225. 0.01334341 226. -0.06909118 227. 0.28460693 228. -0.10327896 229. 0.33966327 230. -0.04822262 231. -0.19266517 232. 0.13888296 233. -0.23236344 234. 0.17858123 235. -0.15753831 236. -0.05718825 237. 0.01727626 238. -0.04791022 239. 0.02655429 240. 0.01217953 241. -0.02022023 242. 0.03816677 243. 0.06081772 244. -0.03849519 245. -0.01584423 246. -0.09482444 247. -0.12558418 248. 0.20097943 249. 0.19962136 250. -0.12694225 251. -0.08245826 252. -0.04982380 253. -0.13677952 254. -0.02952010 255. -0.04836961 256. -0.11647582 257. -0.02609862 258. -0.00822287 259. -0.03752349 260. 0.00262325 261. -0.01525250 262. -0.06215457 263. -0.15972896 264. 0.17826812 265. -0.19195933 266. 0.14603775 267. 0.04063236 268. 0.07731268 269. -0.01260759 270. 0.02407273 271. 0.16586826 272. -0.05088937 273. 0.21744244 274. 0.00068480 275. -0.00705860 276. -0.07138506 277. -0.03383066 278. -0.02607162 279. -0.04799657 280. -0.04196274 281. 0.04381434 282. 0.00776561 283. -0.03834107 284. 0.04743601 285. -0.06085851 286. 0.06507054 287. -0.06327778 288. -0.00665097 289. 0.06748981 290. 0.00571314 291. 0.00213643 292. -0.00206613 293. 0.00004983 294. 0.00089460 295. 0.00096495 296. 0.00066605 297. 0.00053295 298. 0.00005045 299. 0.00091791 300. 0.00394018 301. -0.01123776 302. 0.03076085 303. 0.00629360 304. 0.00992861 305. -0.01303865 306. -0.00290341 307. -0.01489632 308. -0.02435489 309. 0.00067248 310. 0.00261666 311. -0.00115398 312. 0.00079020 313. 0.00861118 314. 0.01043074 315. 0.00034938 316. 0.00216894 317. -0.01264407 318. -0.00462149 319. -0.00462810 320. 0.00339449 321. -0.03809496 322. -0.04596940 323. 0.00419893 324. -0.00403600 325. 0.00397312 326. -0.00426180 327. 0.00065867 328. 0.00088261 329. -0.00110341 330. -0.00087948 331. -0.00127500 332. -0.00323334 333. 0.00051310 334. -0.00144524 335. 0.00142950 336. 0.00162154 337. 0.00003917 338. 0.00023121 339. -0.00222601 340. -0.00085146 341. -0.00232482 342. -0.00095028 343. 0.00074803 344. 0.00087752 345. 0.00283610 346. 0.00296559 347. 0.00035753 348. -0.00168979 349. -0.00215863 350. -0.00026475 351. -0.00236794 352. -0.00005544 353. 0.00002799 354. -0.00017484 355. -0.00048964 356. -0.00069248 357. 0.00027463 358. 0.00008376 359. 0.00079599 360. 0.00060513 361. -0.00095064 362. 0.00018182 363. -0.00252952 364. -0.00139706 365. 0.00071953 366. 0.00228821 367. -0.00162041 368. -0.00005174 369. -0.00081222 370. 0.00147724 371. 0.00367604 372. 0.00596550 373. -0.00330216 374. -0.00779143 375. 0.00096574 376. -0.00379481 377. -0.00140644 378. -0.00616700 379. -0.00077757 380. 0.00159117 381. -0.00245514 382. -0.00008641 383. 0.00091138 384. -0.00022350 385. 0.00260459 386. 0.00146971 Lambda that maximizes along the TS mode: 0.00000033 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000439 step = 0.00000439 In cycle 2: lambdaN = -0.00000439 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000439 The final length of the internal step .... 0.0724 Converting the step to Cartesian space: Initial RMS(Int)= 0.0036873308 Transforming coordinates: Iter 0: RMS(Cart)= 0.0075692307 RMS(Int)= 0.0037098852 done Storing new coordinates .... done The predicted energy change is .... -0.000002043 Previously predicted energy change .... -0.000005685 Actually observed energy change .... 0.000000247 Ratio of predicted to observed change .... 0.043456120 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000002471 0.0000050000 YES RMS gradient 0.0000373328 0.0001000000 YES MAX gradient 0.0003692458 0.0003000000 NO RMS step 0.0036873308 0.0020000000 NO MAX step 0.0304018390 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0086 Max(Angles) 0.05 Max(Dihed) 1.74 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3697 -0.000369 0.0006 1.3704 2. B(C 4,C 1) 1.4308 0.000142 -0.0006 1.4302 3. B(C 5,C 4) 1.5062 -0.000006 0.0000 1.5062 4. B(H 6,C 5) 1.0938 0.000010 -0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000000 0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000012 -0.0000 1.0823 7. B(C 9,C 0) 1.4958 -0.000123 0.0001 1.4959 8. B(H 10,C 9) 1.0943 0.000006 0.0000 1.0943 9. B(H 11,H 8) 2.9287 -0.000002 0.0086 2.9373 10. B(H 11,C 9) 1.0928 0.000040 -0.0001 1.0928 11. B(H 12,C 9) 1.0880 -0.000009 -0.0000 1.0880 12. B(C 13,C 0) 1.5049 -0.000081 0.0001 1.5050 13. B(H 14,C 13) 1.0870 -0.000001 -0.0000 1.0870 14. B(H 15,C 13) 1.0898 0.000005 0.0000 1.0899 15. B(H 16,C 13) 1.0947 -0.000001 -0.0000 1.0947 16. B(C 17,C 3) 1.5135 -0.000051 -0.0000 1.5134 17. B(C 18,C 17) 1.5461 -0.000056 0.0002 1.5463 18. B(C 18,C 5) 1.5294 -0.000029 0.0001 1.5295 19. B(H 19,C 17) 1.0879 -0.000001 0.0000 1.0879 20. B(H 20,C 17) 1.0908 -0.000012 0.0000 1.0908 21. B(H 21,C 4) 1.0870 -0.000004 -0.0000 1.0870 22. B(C 22,C 3) 1.3733 -0.000099 -0.0002 1.3732 23. B(C 23,C 22) 1.4299 0.000108 0.0001 1.4300 24. B(C 23,C 2) 1.3444 -0.000351 0.0003 1.3447 25. B(H 24,C 3) 1.0849 0.000005 -0.0000 1.0848 26. B(H 25,C 2) 1.0814 -0.000028 0.0000 1.0814 27. B(H 26,C 23) 1.0834 -0.000001 0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000000 -0.0000 1.0871 29. B(Au 28,C 1) 2.0776 0.000017 0.0000 2.0776 30. B(P 29,Au 28) 2.2929 0.000031 -0.0001 2.2928 31. B(C 30,C 18) 1.5200 -0.000009 0.0000 1.5200 32. B(C 31,C 18) 1.5266 0.000005 -0.0000 1.5266 33. B(O 32,C 30) 1.2050 0.000019 -0.0000 1.2050 34. B(O 33,C 31) 1.2068 -0.000003 0.0000 1.2068 35. B(O 34,C 30) 1.3317 -0.000002 0.0000 1.3317 36. B(O 35,C 31) 1.3294 0.000009 -0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000001 0.0000 1.4423 38. B(H 37,C 36) 1.0845 -0.000001 0.0000 1.0845 39. B(H 38,C 36) 1.0879 0.000000 -0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000001 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000001 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000001 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 -0.000001 -0.0000 1.0880 44. B(H 43,C 40) 1.0844 0.000001 -0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000002 -0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000012 0.0000 1.6073 47. B(O 46,P 29) 1.6050 -0.000001 0.0000 1.6050 48. B(C 48,C 47) 1.3904 0.000008 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000007 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000006 -0.0000 1.3850 51. B(C 50,O 45) 1.4025 0.000007 -0.0000 1.4024 52. B(C 51,C 50) 1.3838 -0.000007 0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000003 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000006 0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000001 0.0000 1.0824 56. B(H 54,C 48) 1.0826 -0.000001 0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000000 0.0000 1.0827 58. B(H 55,H 25) 2.9487 -0.000043 -0.0036 2.9451 59. B(H 56,C 51) 1.0825 -0.000000 -0.0000 1.0824 60. B(H 57,C 52) 1.0830 0.000003 -0.0000 1.0829 61. B(H 57,H 20) 3.0022 -0.000001 0.0050 3.0071 62. B(C 59,C 58) 1.3890 -0.000001 0.0000 1.3891 63. B(C 60,C 59) 1.3875 -0.000004 0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000007 0.0000 1.3832 65. B(C 61,O 46) 1.4084 0.000003 0.0000 1.4085 66. B(C 62,C 61) 1.3822 0.000001 -0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000001 0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000002 0.0000 1.3880 69. B(H 64,C 58) 1.0821 -0.000001 0.0000 1.0821 70. B(H 65,C 59) 1.0823 0.000001 0.0000 1.0823 71. B(H 66,O 32) 2.7662 -0.000008 0.0060 2.7722 72. B(H 66,C 60) 1.0826 0.000002 0.0000 1.0826 73. B(H 67,C 62) 1.0829 0.000001 0.0000 1.0829 74. B(H 68,C 63) 1.0823 -0.000000 0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000002 0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000004 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000002 -0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000005 -0.0000 1.4016 79. B(C 73,C 72) 1.3833 0.000002 -0.0000 1.3833 80. B(C 74,C 73) 1.3888 0.000000 0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000001 0.0000 1.3871 82. B(H 75,H 7) 10.1293 -0.000001 0.0051 10.1343 83. B(H 75,C 69) 1.0819 0.000001 0.0000 1.0819 84. B(H 76,C 70) 1.0822 0.000000 -0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000001 -0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000001 0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000001 -0.0000 1.0823 88. A(C 1,C 0,C 9) 121.31 -0.000063 0.01 121.32 89. A(C 9,C 0,C 13) 112.95 0.000023 -0.04 112.91 90. A(C 1,C 0,C 13) 125.48 0.000044 -0.01 125.47 91. A(C 4,C 1,Au 28) 117.42 -0.000013 0.01 117.43 92. A(C 0,C 1,Au 28) 124.44 0.000017 -0.01 124.43 93. A(C 0,C 1,C 4) 118.13 -0.000004 -0.01 118.12 94. A(H 8,C 2,H 25) 116.95 0.000037 -0.02 116.92 95. A(C 23,C 2,H 25) 122.40 -0.000015 -0.00 122.40 96. A(H 8,C 2,C 23) 120.58 -0.000017 -0.00 120.58 97. A(C 17,C 3,C 22) 121.85 0.000065 0.01 121.86 98. A(C 22,C 3,H 24) 119.10 -0.000026 0.01 119.12 99. A(C 17,C 3,H 24) 116.03 -0.000038 0.02 116.06 100. A(C 1,C 4,C 5) 121.62 0.000023 0.00 121.62 101. A(C 5,C 4,H 21) 112.56 -0.000039 0.01 112.58 102. A(C 1,C 4,H 21) 117.94 -0.000001 0.03 117.96 103. A(C 4,C 5,H 6) 108.11 -0.000087 0.00 108.11 104. A(H 6,C 5,C 18) 111.53 0.000019 -0.01 111.53 105. A(H 6,C 5,H 7) 107.18 0.000006 -0.00 107.18 106. A(C 4,C 5,C 18) 109.76 0.000040 0.03 109.79 107. A(H 7,C 5,C 18) 109.32 -0.000031 -0.02 109.30 108. A(C 4,C 5,H 7) 110.91 0.000054 -0.01 110.90 109. A(H 10,C 9,H 11) 106.06 0.000004 -0.03 106.03 110. A(H 11,C 9,H 12) 109.51 0.000003 0.02 109.53 111. A(C 0,C 9,H 10) 109.31 0.000012 -0.05 109.26 112. A(C 0,C 9,H 12) 112.57 -0.000023 0.03 112.60 113. A(H 10,C 9,H 12) 108.76 0.000028 -0.00 108.75 114. A(C 0,C 9,H 11) 110.42 -0.000021 0.03 110.44 115. A(C 0,C 13,H 14) 114.67 0.000016 0.01 114.67 116. A(H 15,C 13,H 16) 106.66 0.000019 -0.01 106.64 117. A(H 14,C 13,H 16) 107.78 -0.000013 0.02 107.80 118. A(H 14,C 13,H 15) 108.27 -0.000006 0.00 108.28 119. A(C 0,C 13,H 15) 110.19 0.000007 -0.02 110.17 120. A(C 0,C 13,H 16) 108.95 -0.000024 -0.00 108.95 121. A(H 19,C 17,H 20) 108.20 -0.000001 0.00 108.21 122. A(C 3,C 17,H 20) 108.15 -0.000033 0.01 108.16 123. A(C 18,C 17,H 20) 109.12 -0.000020 0.01 109.12 124. A(C 3,C 17,H 19) 111.33 0.000056 -0.02 111.31 125. A(C 3,C 17,C 18) 109.69 -0.000019 0.03 109.72 126. A(C 18,C 17,H 19) 110.28 0.000015 -0.02 110.27 127. A(C 30,C 18,C 31) 109.73 -0.000012 0.00 109.74 128. A(C 5,C 18,C 31) 109.25 0.000002 -0.01 109.24 129. A(C 5,C 18,C 17) 105.68 -0.000025 0.03 105.72 130. A(C 17,C 18,C 30) 110.11 -0.000037 -0.01 110.10 131. A(C 5,C 18,C 30) 111.47 0.000033 -0.01 111.45 132. A(C 17,C 18,C 31) 110.53 0.000041 -0.01 110.53 133. A(C 23,C 22,H 27) 117.38 0.000007 -0.00 117.37 134. A(C 3,C 22,H 27) 116.67 -0.000015 0.01 116.68 135. A(C 3,C 22,C 23) 125.77 0.000010 -0.01 125.76 136. A(C 22,C 23,H 26) 116.91 0.000025 -0.01 116.90 137. A(C 2,C 23,H 26) 119.58 -0.000016 -0.00 119.58 138. A(C 2,C 23,C 22) 123.34 -0.000009 0.02 123.36 139. A(C 1,Au 28,P 29) 174.60 0.000007 0.05 174.65 140. A(O 45,P 29,O 46) 100.29 -0.000007 -0.00 100.28 141. A(O 44,P 29,O 46) 106.43 0.000011 0.00 106.43 142. A(Au 28,P 29,O 46) 115.14 -0.000052 0.02 115.16 143. A(O 44,P 29,O 45) 102.43 -0.000037 -0.00 102.43 144. A(Au 28,P 29,O 45) 115.30 0.000066 0.02 115.32 145. A(Au 28,P 29,O 44) 115.41 0.000016 -0.04 115.37 146. A(O 32,C 30,O 34) 124.58 0.000007 -0.00 124.58 147. A(C 18,C 30,O 32) 124.93 -0.000009 0.00 124.94 148. A(C 18,C 30,O 34) 110.42 0.000003 -0.00 110.42 149. A(O 33,C 31,O 35) 124.35 -0.000008 0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000000 -0.00 110.73 151. A(C 18,C 31,O 33) 124.85 0.000008 0.00 124.85 152. A(C 30,O 34,C 36) 115.97 0.000002 -0.00 115.97 153. A(C 31,O 35,C 40) 116.10 0.000000 0.00 116.10 154. A(H 37,C 36,H 38) 110.86 -0.000001 0.00 110.86 155. A(O 34,C 36,H 38) 109.97 -0.000000 0.00 109.97 156. A(O 34,C 36,H 37) 105.48 0.000000 -0.00 105.48 157. A(H 38,C 36,H 39) 109.53 -0.000000 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 0.000000 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000001 -0.00 110.07 160. A(H 42,C 40,H 43) 110.89 -0.000001 0.00 110.89 161. A(H 41,C 40,H 43) 110.88 0.000000 -0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000001 -0.00 105.41 163. A(H 41,C 40,H 42) 109.57 -0.000001 0.00 109.57 164. A(O 35,C 40,H 42) 110.07 0.000002 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000001 0.00 109.95 166. A(P 29,O 44,C 72) 128.89 -0.000002 0.00 128.89 167. A(P 29,O 45,C 50) 118.33 0.000075 0.01 118.34 168. A(P 29,O 46,C 61) 118.27 0.000011 -0.02 118.25 169. A(C 52,C 47,H 53) 120.04 -0.000001 0.00 120.04 170. A(C 48,C 47,H 53) 120.02 -0.000001 0.00 120.02 171. A(C 48,C 47,C 52) 119.94 0.000002 -0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000000 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000010 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000010 0.00 120.26 175. A(C 50,C 49,H 55) 119.42 -0.000022 0.01 119.42 176. A(C 48,C 49,H 55) 121.73 0.000014 -0.00 121.73 177. A(C 48,C 49,C 50) 118.84 0.000008 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000006 -0.00 121.90 179. A(O 45,C 50,C 51) 119.90 0.000062 -0.00 119.90 180. A(O 45,C 50,C 49) 118.18 -0.000068 0.00 118.18 181. A(C 52,C 51,H 56) 121.51 0.000002 -0.00 121.51 182. A(C 50,C 51,H 56) 119.83 0.000006 -0.00 119.83 183. A(C 50,C 51,C 52) 118.65 -0.000007 0.00 118.65 184. A(C 51,C 52,H 57) 119.34 -0.000006 0.00 119.35 185. A(C 47,C 52,H 57) 120.24 0.000004 -0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000002 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000000 -0.00 119.91 188. A(C 59,C 58,H 64) 120.01 -0.000001 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 0.000001 0.00 120.07 190. A(C 60,C 59,H 65) 119.11 0.000000 0.00 119.12 191. A(C 58,C 59,H 65) 120.69 -0.000001 0.00 120.69 192. A(C 58,C 59,C 60) 120.20 0.000001 -0.00 120.19 193. A(C 61,C 60,H 66) 120.49 0.000002 -0.01 120.47 194. A(C 59,C 60,H 66) 120.82 -0.000002 0.01 120.83 195. A(C 59,C 60,C 61) 118.69 -0.000000 0.00 118.69 196. A(C 60,C 61,C 62) 122.18 -0.000000 0.00 122.18 197. A(O 46,C 61,C 62) 119.44 0.000005 -0.00 119.43 198. A(O 46,C 61,C 60) 118.37 -0.000005 0.00 118.37 199. A(C 63,C 62,H 67) 121.43 0.000001 0.00 121.43 200. A(C 61,C 62,H 67) 120.06 0.000000 -0.00 120.06 201. A(C 61,C 62,C 63) 118.51 -0.000001 -0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000000 -0.00 119.46 203. A(C 58,C 63,H 68) 120.19 0.000000 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000000 0.00 120.35 205. A(C 74,C 69,H 75) 120.04 -0.000001 0.00 120.05 206. A(C 70,C 69,H 75) 120.12 0.000000 -0.00 120.12 207. A(C 70,C 69,C 74) 119.84 0.000001 -0.00 119.83 208. A(C 69,C 70,C 71) 120.24 -0.000000 0.00 120.24 209. A(C 71,C 70,H 76) 119.56 0.000002 -0.00 119.55 210. A(C 69,C 70,H 76) 120.20 -0.000002 0.00 120.21 211. A(C 70,C 71,C 72) 118.88 -0.000002 0.00 118.88 212. A(C 72,C 71,H 77) 119.46 0.000001 -0.00 119.46 213. A(C 70,C 71,H 77) 121.66 0.000001 -0.00 121.66 214. A(C 71,C 72,C 73) 121.99 0.000001 -0.00 121.99 215. A(O 44,C 72,C 73) 122.19 -0.000004 0.00 122.19 216. A(O 44,C 72,C 71) 115.81 0.000003 -0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000001 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000001 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 0.000000 -0.00 120.84 220. A(C 69,C 74,C 73) 120.67 -0.000000 0.00 120.68 221. A(C 73,C 74,H 79) 119.22 -0.000000 0.00 119.22 222. A(C 69,C 74,H 79) 120.10 0.000001 -0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.55 0.000046 -0.10 -6.65 224. D(Au 28,C 1,C 0,C 13) 179.70 0.000009 0.02 179.72 225. D(C 4,C 1,C 0,C 13) 1.13 -0.000024 0.00 1.14 226. D(C 4,C 1,C 0,C 9) 174.89 0.000013 -0.12 174.76 227. D(C 5,C 4,C 1,Au 28) 30.87 0.000029 0.01 30.88 0.28 228. D(H 21,C 4,C 1,Au 28) 177.65 -0.000016 0.14 177.79 229. D(C 5,C 4,C 1,C 0) -150.46 0.000060 0.03 -150.43 0.34 230. D(H 21,C 4,C 1,C 0) -3.68 0.000015 0.15 -3.53 231. D(H 6,C 5,C 4,C 1) 83.21 0.000016 0.06 83.27 232. D(H 7,C 5,C 4,H 21) 177.58 0.000063 -0.05 177.53 233. D(H 7,C 5,C 4,C 1) -34.03 0.000031 0.07 -33.95 234. D(H 6,C 5,C 4,H 21) -65.18 0.000048 -0.06 -65.24 235. D(C 18,C 5,C 4,C 1) -154.93 0.000008 0.08 -154.85 236. D(H 10,C 9,C 0,C 13) 58.26 0.000037 -0.18 58.08 237. D(H 10,C 9,C 0,C 1) -116.22 0.000002 -0.07 -116.29 238. D(H 11,C 9,C 0,C 13) -58.05 0.000038 -0.13 -58.18 239. D(H 11,C 9,C 0,C 1) 127.47 0.000003 -0.02 127.45 240. D(H 12,C 9,C 0,C 1) 4.75 0.000031 -0.09 4.66 241. D(H 16,C 13,C 0,C 1) 91.87 -0.000016 0.24 92.11 242. D(H 14,C 13,C 0,C 9) 156.80 -0.000023 0.32 157.12 243. D(H 15,C 13,C 0,C 9) 34.35 -0.000033 0.33 34.68 244. D(H 14,C 13,C 0,C 1) -29.00 0.000007 0.21 -28.78 245. D(H 15,C 13,C 0,C 1) -151.44 -0.000003 0.22 -151.23 246. D(H 20,C 17,C 3,C 22) 139.06 0.000012 0.16 139.22 247. D(C 18,C 17,C 3,C 22) -102.03 -0.000042 0.19 -101.85 248. D(C 18,C 17,C 3,H 24) 97.79 -0.000043 0.04 97.83 249. D(H 19,C 17,C 3,H 24) -139.86 0.000001 0.02 -139.84 250. D(H 19,C 17,C 3,C 22) 20.32 0.000001 0.17 20.48 251. D(C 17,C 18,C 5,H 6) 173.43 0.000064 -0.00 173.43 252. D(C 17,C 18,C 5,H 7) -68.21 0.000063 -0.02 -68.24 253. D(C 17,C 18,C 5,C 4) 53.65 0.000135 -0.02 53.63 254. D(C 30,C 18,C 5,H 7) 51.40 0.000021 -0.03 51.38 255. D(C 30,C 18,C 17,H 20) -27.94 0.000009 0.00 -27.94 256. D(C 30,C 18,C 5,C 4) 173.27 0.000093 -0.03 173.24 257. D(C 30,C 18,C 17,C 3) -146.25 0.000072 -0.03 -146.28 258. D(C 30,C 18,C 17,H 19) 90.78 0.000004 -0.00 90.78 259. D(C 5,C 18,C 17,H 20) 92.56 0.000013 -0.00 92.56 260. D(C 5,C 18,C 17,H 19) -148.71 0.000008 -0.01 -148.72 261. D(C 5,C 18,C 17,C 3) -25.74 0.000076 -0.03 -25.78 262. D(C 30,C 18,C 5,H 6) -66.95 0.000022 -0.01 -66.96 263. D(H 27,C 22,C 3,H 24) 172.22 -0.000017 0.08 172.30 264. D(H 27,C 22,C 3,C 17) 12.63 -0.000016 -0.07 12.56 265. D(C 23,C 22,C 3,H 24) -12.87 -0.000000 0.10 -12.76 266. D(C 23,C 22,C 3,C 17) -172.46 0.000001 -0.05 -172.51 267. D(H 26,C 23,C 22,H 27) 2.43 -0.000004 -0.04 2.39 268. D(H 26,C 23,C 22,C 3) -172.45 -0.000019 -0.07 -172.52 269. D(C 2,C 23,C 22,H 27) 177.71 -0.000011 0.02 177.74 270. D(C 2,C 23,C 22,C 3) 2.83 -0.000026 -0.00 2.83 271. D(H 26,C 23,C 2,H 25) -176.46 -0.000050 -0.03 -176.49 272. D(H 26,C 23,C 2,H 8) 0.35 0.000063 -0.19 0.16 273. D(C 22,C 23,C 2,H 25) 8.37 -0.000045 -0.10 8.27 274. D(C 22,C 23,C 2,H 8) -174.81 0.000068 -0.26 -175.07 275. D(P 29,Au 28,C 1,C 4) 27.57 0.000069 1.63 29.19 276. D(P 29,Au 28,C 1,C 0) -151.01 0.000036 1.61 -149.40 277. D(O 46,P 29,Au 28,C 1) -68.69 0.000044 -1.74 -70.43 278. D(O 45,P 29,Au 28,C 1) 47.42 0.000046 -1.71 45.71 279. D(O 44,P 29,Au 28,C 1) 166.64 0.000061 -1.73 164.91 280. D(O 34,C 30,C 18,C 17) -70.25 -0.000017 0.03 -70.22 281. D(O 34,C 30,C 18,C 5) 172.79 0.000017 0.01 172.80 282. D(O 32,C 30,C 18,C 31) -131.08 0.000002 0.03 -131.05 283. D(O 32,C 30,C 18,C 17) 107.04 -0.000017 0.04 107.08 284. D(O 32,C 30,C 18,C 5) -9.92 0.000017 0.02 -9.91 285. D(O 33,C 31,C 18,C 5) 103.98 -0.000011 0.00 103.98 286. D(O 35,C 31,C 18,C 17) 171.05 -0.000002 -0.02 171.02 287. D(O 35,C 31,C 18,C 5) -73.07 -0.000007 0.01 -73.06 288. D(O 33,C 31,C 18,C 30) -133.54 0.000023 -0.01 -133.55 289. D(O 33,C 31,C 18,C 17) -11.91 -0.000005 -0.03 -11.94 290. D(C 36,O 34,C 30,C 18) 178.53 -0.000000 -0.00 178.53 291. D(C 36,O 34,C 30,O 32) 1.23 -0.000000 -0.01 1.22 292. D(C 40,O 35,C 31,O 33) 1.28 0.000002 -0.00 1.28 293. D(C 40,O 35,C 31,C 18) 178.34 -0.000001 -0.01 178.33 294. D(H 39,C 36,O 34,C 30) -60.22 -0.000001 0.02 -60.20 295. D(H 38,C 36,O 34,C 30) 60.54 -0.000001 0.02 60.56 296. D(H 37,C 36,O 34,C 30) -179.87 -0.000002 0.02 -179.86 297. D(H 43,C 40,O 35,C 31) -179.72 0.000000 0.02 -179.70 298. D(H 42,C 40,O 35,C 31) -60.09 0.000000 0.03 -60.06 299. D(H 41,C 40,O 35,C 31) 60.71 -0.000000 0.03 60.73 300. D(C 72,O 44,P 29,O 46) 31.90 0.000013 -0.03 31.88 301. D(C 72,O 44,P 29,O 45) -72.91 0.000031 -0.03 -72.93 302. D(C 72,O 44,P 29,Au 28) 160.99 -0.000035 -0.02 160.96 303. D(C 50,O 45,P 29,O 46) 91.80 0.000047 -0.09 91.70 304. D(C 50,O 45,P 29,O 44) -158.67 0.000047 -0.09 -158.76 305. D(C 50,O 45,P 29,Au 28) -32.49 0.000080 -0.13 -32.63 306. D(C 61,O 46,P 29,O 45) -160.22 -0.000018 0.09 -160.13 307. D(C 61,O 46,P 29,O 44) 93.43 0.000022 0.10 93.52 308. D(C 61,O 46,P 29,Au 28) -35.82 0.000030 0.13 -35.69 309. D(H 54,C 48,C 47,H 53) -0.00 -0.000003 -0.00 -0.00 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000006 -0.00 178.99 311. D(C 49,C 48,C 47,H 53) -179.35 0.000001 -0.01 -179.35 312. D(C 49,C 48,C 47,C 52) -0.35 -0.000002 -0.01 -0.36 313. D(H 55,C 49,C 48,H 54) -0.32 -0.000015 0.01 -0.31 314. D(H 55,C 49,C 48,C 47) 179.03 -0.000018 0.01 179.04 315. D(C 50,C 49,C 48,H 54) -179.35 0.000002 0.00 -179.35 316. D(C 50,C 49,C 48,C 47) -0.00 -0.000002 0.01 0.00 317. D(C 51,C 50,C 49,H 55) -178.67 0.000023 -0.00 -178.68 318. D(C 51,C 50,C 49,C 48) 0.38 0.000007 0.00 0.39 319. D(O 45,C 50,C 49,H 55) -0.31 0.000018 -0.01 -0.32 320. D(O 45,C 50,C 49,C 48) 178.75 0.000002 -0.00 178.74 321. D(C 51,C 50,O 45,P 29) -78.44 0.000074 0.07 -78.38 322. D(C 49,C 50,O 45,P 29) 103.16 0.000080 0.07 103.23 323. D(H 56,C 51,C 50,C 49) 178.35 -0.000002 -0.01 178.34 324. D(H 56,C 51,C 50,O 45) 0.01 0.000005 -0.01 0.00 325. D(C 52,C 51,C 50,C 49) -0.39 -0.000008 -0.01 -0.40 326. D(C 52,C 51,C 50,O 45) -178.73 -0.000001 -0.00 -178.74 327. D(H 57,C 52,C 51,H 56) 0.34 -0.000000 0.01 0.35 328. D(H 57,C 52,C 51,C 50) 179.06 0.000006 0.00 179.06 329. D(C 47,C 52,C 51,H 56) -178.69 -0.000002 0.01 -178.68 330. D(C 47,C 52,C 51,C 50) 0.03 0.000004 0.01 0.04 331. D(H 57,C 52,C 47,H 53) 0.31 -0.000004 0.01 0.31 332. D(H 57,C 52,C 47,C 48) -178.68 -0.000001 0.01 -178.68 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000002 0.00 179.34 334. D(C 51,C 52,C 47,C 48) 0.34 0.000001 -0.00 0.34 335. D(H 65,C 59,C 58,H 64) 0.02 -0.000002 0.00 0.02 336. D(H 65,C 59,C 58,C 63) 179.54 -0.000003 0.01 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 0.000000 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 -0.000001 0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.37 0.000001 -0.01 -0.38 340. D(H 66,C 60,C 59,C 58) 179.48 -0.000001 -0.01 179.47 341. D(C 61,C 60,C 59,H 65) -179.97 0.000003 -0.01 -179.97 342. D(C 61,C 60,C 59,C 58) -0.12 0.000001 -0.01 -0.12 343. D(C 62,C 61,C 60,H 66) -179.04 0.000002 0.01 -179.04 344. D(C 62,C 61,C 60,C 59) 0.55 0.000001 0.00 0.55 345. D(O 46,C 61,C 60,H 66) -0.05 0.000001 0.01 -0.04 346. D(O 46,C 61,C 60,C 59) 179.55 -0.000000 0.01 179.56 347. D(C 62,C 61,O 46,P 29) -82.10 -0.000000 -0.25 -82.36 348. D(C 60,C 61,O 46,P 29) 98.87 0.000001 -0.26 98.61 349. D(C 63,C 62,C 61,O 46) -179.53 -0.000000 0.00 -179.53 350. D(H 67,C 62,C 61,C 60) 178.64 -0.000000 0.00 178.64 351. D(H 67,C 62,C 61,O 46) -0.35 0.000001 -0.00 -0.35 352. D(C 63,C 62,C 61,C 60) -0.55 -0.000002 0.01 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 -0.000001 -0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 0.000001 -0.01 179.83 355. D(C 58,C 63,C 62,H 67) -179.06 -0.000000 -0.01 -179.07 356. D(C 58,C 63,C 62,C 61) 0.11 0.000001 -0.01 0.10 357. D(H 68,C 63,C 58,H 64) 0.11 -0.000001 0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.42 0.000000 0.00 -179.41 359. D(C 62,C 63,C 58,H 64) 179.83 -0.000001 0.01 179.84 360. D(C 62,C 63,C 58,C 59) 0.30 -0.000000 0.00 0.31 361. D(H 76,C 70,C 69,H 75) 0.07 0.000000 -0.00 0.06 362. D(H 76,C 70,C 69,C 74) -179.66 0.000000 -0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.94 0.000000 -0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 0.000000 -0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.14 -0.000001 0.00 0.15 366. D(H 77,C 71,C 70,C 69) -179.85 -0.000001 0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000000 0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 -0.000000 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.34 0.000000 0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.48 0.000000 0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.47 0.000001 0.00 0.47 372. D(O 44,C 72,C 71,C 70) -179.35 0.000001 0.00 -179.35 373. D(C 73,C 72,O 44,P 29) 38.88 0.000005 0.04 38.92 374. D(C 71,C 72,O 44,P 29) -142.25 0.000005 0.04 -142.22 375. D(H 78,C 73,C 72,C 71) -179.01 0.000001 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.21 0.000000 -0.00 -0.22 377. D(C 74,C 73,C 72,C 71) 0.68 0.000000 -0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.47 -0.000000 -0.00 179.47 379. D(H 79,C 74,C 73,H 78) -0.42 -0.000001 0.00 -0.41 380. D(H 79,C 74,C 73,C 72) 179.89 -0.000000 0.00 179.90 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000001 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000000 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.12 0.000000 -0.00 -0.12 384. D(H 79,C 74,C 69,C 70) 179.61 0.000000 -0.00 179.61 385. D(C 73,C 74,C 69,H 75) -179.86 0.000000 0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 0.000000 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.055 %) Internal coordinates : 0.000 s ( 0.101 %) B/P matrices and projection : 0.038 s (43.548 %) Hessian update/contruction : 0.016 s (18.708 %) Making the step : 0.025 s (29.567 %) Converting the step to Cartesian: 0.003 s ( 3.997 %) Storing new data : 0.000 s ( 0.094 %) Checking convergence : 0.000 s ( 0.217 %) Final printing : 0.003 s ( 3.711 %) Total time : 0.086 s Time for energy+gradient : 1.887 s Time for complete geometry iter : 2.237 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.573144 -0.632846 -3.592162 C -0.361789 -0.639922 -2.238219 C 2.428086 -0.333165 -3.391738 C 1.802331 -1.994299 -1.007487 C -0.195474 -1.903094 -1.588360 C -0.602377 -2.112643 -0.153412 H -1.674658 -2.327256 -0.132030 H -0.443413 -1.206337 0.432575 H 2.567865 0.220659 -4.310989 C -0.871043 0.636051 -4.326271 H -1.876069 0.577534 -4.755287 H -0.188867 0.757284 -5.171316 H -0.815034 1.513124 -3.684877 C -0.671307 -1.853333 -4.467333 H -0.107486 -2.712415 -4.112888 H -0.337671 -1.618876 -5.478027 H -1.721769 -2.151362 -4.545133 C 1.693754 -2.894740 0.204094 C 0.211270 -3.256559 0.453882 H 2.286415 -3.798521 0.079386 H 2.079233 -2.350861 1.067520 H -0.302499 -2.803113 -2.188348 C 2.202568 -2.471102 -2.231446 C 2.478913 -1.676890 -3.388045 H 1.874797 -0.930834 -0.805873 H 2.301504 0.244483 -2.486340 H 2.664142 -2.207629 -4.314180 H 2.235587 -3.551439 -2.347489 Au -0.223438 1.066888 -1.061839 P 0.062229 2.840178 0.363120 C -0.048894 -3.393234 1.945244 C -0.148066 -4.560638 -0.253803 O -0.661186 -2.600023 2.614459 O 0.542270 -5.111979 -1.075930 O 0.545193 -4.485374 2.422358 O -1.356799 -4.976636 0.111279 C 0.402362 -4.714162 3.839176 H 0.944927 -5.631352 4.040396 H -0.649793 -4.822601 4.093762 H 0.827546 -3.882067 4.396435 C -1.829486 -6.185439 -0.519498 H -1.160826 -7.011425 -0.286946 H -1.878934 -6.049144 -1.597760 H -2.816812 -6.359201 -0.105992 O -0.413733 4.243970 -0.196145 O 1.581612 3.137080 0.795099 O -0.618545 2.672092 1.806850 C 4.251270 -0.034188 1.130167 C 4.279648 0.791776 0.012077 C 3.382251 1.844434 -0.102844 C 2.464103 2.053491 0.912785 C 2.422724 1.249187 2.038088 C 3.327216 0.198166 2.139909 H 4.959694 -0.847574 1.220712 H 5.009586 0.623436 -0.769523 H 3.393167 2.511410 -0.955589 H 1.708773 1.459351 2.824088 H 3.314876 -0.429013 3.022671 C -4.240440 0.646623 2.076151 C -3.050205 -0.013598 2.353498 C -1.840795 0.660188 2.261855 C -1.849231 1.992036 1.888533 C -3.020866 2.672830 1.615949 C -4.224399 1.985922 1.711912 H -5.182265 0.119035 2.151240 H -3.051603 -1.055760 2.645419 H -0.907762 0.158156 2.483983 H -2.989029 3.721526 1.347843 H -5.151369 2.504617 1.504617 C -1.404764 7.761510 1.779189 C -2.123251 7.334531 0.670609 C -1.779861 6.154762 0.027866 C -0.713371 5.416954 0.510168 C 0.024569 5.826093 1.606275 C -0.335469 7.007991 2.240626 H -1.674944 8.681849 2.279751 H -2.955179 7.920521 0.302217 H -2.322376 5.801754 -0.839272 H 0.864235 5.243149 1.957886 H 0.231578 7.340001 3.100671 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.083086 -1.195906 -6.788203 1 C 6.0000 0 12.011 -0.683683 -1.209277 -4.229622 2 C 6.0000 0 12.011 4.588418 -0.629591 -6.409455 3 C 6.0000 0 12.011 3.405912 -3.768678 -1.903875 4 C 6.0000 0 12.011 -0.369393 -3.596326 -3.001566 5 C 6.0000 0 12.011 -1.138328 -3.992316 -0.289906 6 H 1.0000 0 1.008 -3.164645 -4.397876 -0.249501 7 H 1.0000 0 1.008 -0.837930 -2.279646 0.817449 8 H 1.0000 0 1.008 4.852562 0.416985 -8.146589 9 C 6.0000 0 12.011 -1.646032 1.201962 -8.175468 10 H 1.0000 0 1.008 -3.545257 1.091382 -8.986190 11 H 1.0000 0 1.008 -0.356907 1.431059 -9.772371 12 H 1.0000 0 1.008 -1.540191 2.859390 -6.963409 13 C 6.0000 0 12.011 -1.268587 -3.502292 -8.442035 14 H 1.0000 0 1.008 -0.203119 -5.125721 -7.772231 15 H 1.0000 0 1.008 -0.638106 -3.059232 -10.351971 16 H 1.0000 0 1.008 -3.253672 -4.065484 -8.589056 17 C 6.0000 0 12.011 3.200731 -5.470265 0.385681 18 C 6.0000 0 12.011 0.399241 -6.154005 0.857713 19 H 1.0000 0 1.008 4.320698 -7.178165 0.150017 20 H 1.0000 0 1.008 3.929181 -4.442484 2.017320 21 H 1.0000 0 1.008 -0.571641 -5.297117 -4.135378 22 C 6.0000 0 12.011 4.162250 -4.669705 -4.216823 23 C 6.0000 0 12.011 4.684467 -3.168862 -6.402478 24 H 1.0000 0 1.008 3.542853 -1.759022 -1.522880 25 H 1.0000 0 1.008 4.349212 0.462006 -4.698502 26 H 1.0000 0 1.008 5.034500 -4.171813 -8.152619 27 H 1.0000 0 1.008 4.224647 -6.711248 -4.436111 28 Au 79.0000 0 196.966 -0.422237 2.016127 -2.006585 29 P 15.0000 0 30.974 0.117596 5.367158 0.686198 30 C 6.0000 0 12.011 -0.092397 -6.412283 3.675978 31 C 6.0000 0 12.011 -0.279804 -8.618357 -0.479619 32 O 8.0000 0 15.999 -1.249461 -4.913332 4.940611 33 O 8.0000 0 15.999 1.024742 -9.660240 -2.033213 34 O 8.0000 0 15.999 1.030265 -8.476129 4.577593 35 O 8.0000 0 15.999 -2.563978 -9.404479 0.210287 36 C 6.0000 0 12.011 0.760354 -8.908476 7.254992 37 H 1.0000 0 1.008 1.785652 -10.641714 7.635243 38 H 1.0000 0 1.008 -1.227931 -9.113396 7.736089 39 H 1.0000 0 1.008 1.563835 -7.336043 8.308058 40 C 6.0000 0 12.011 -3.457227 -11.688786 -0.981710 41 H 1.0000 0 1.008 -2.193643 -13.249672 -0.542249 42 H 1.0000 0 1.008 -3.550671 -11.431226 -3.019329 43 H 1.0000 0 1.008 -5.323004 -12.017148 -0.200296 44 O 8.0000 0 15.999 -0.781842 8.019940 -0.370660 45 O 8.0000 0 15.999 2.988813 5.928222 1.502520 46 O 8.0000 0 15.999 -1.168880 5.049523 3.414451 47 C 6.0000 0 12.011 8.033736 -0.064605 2.135706 48 C 6.0000 0 12.011 8.087362 1.496240 0.022821 49 C 6.0000 0 12.011 6.391527 3.485475 -0.194346 50 C 6.0000 0 12.011 4.656479 3.880535 1.724914 51 C 6.0000 0 12.011 4.578286 2.360621 3.851428 52 C 6.0000 0 12.011 6.287527 0.374480 4.043842 53 H 1.0000 0 1.008 9.372462 -1.601683 2.306812 54 H 1.0000 0 1.008 9.466746 1.178123 -1.454188 55 H 1.0000 0 1.008 6.412156 4.745878 -1.805801 56 H 1.0000 0 1.008 3.229114 2.757773 5.336753 57 H 1.0000 0 1.008 6.264208 -0.810718 5.712021 58 C 6.0000 0 12.011 -8.013271 1.221940 3.923356 59 C 6.0000 0 12.011 -5.764053 -0.025696 4.447466 60 C 6.0000 0 12.011 -3.478599 1.247574 4.274286 61 C 6.0000 0 12.011 -3.494540 3.764402 3.568811 62 C 6.0000 0 12.011 -5.708610 5.050916 3.053702 63 C 6.0000 0 12.011 -7.982957 3.752848 3.235045 64 H 1.0000 0 1.008 -9.793061 0.224944 4.065255 65 H 1.0000 0 1.008 -5.766694 -1.995097 4.999118 66 H 1.0000 0 1.008 -1.715421 0.298872 4.694048 67 H 1.0000 0 1.008 -5.648447 7.032665 2.547055 68 H 1.0000 0 1.008 -9.734676 4.733040 2.843314 69 C 6.0000 0 12.011 -2.654620 14.667128 3.362179 70 C 6.0000 0 12.011 -4.012363 13.860256 1.267267 71 C 6.0000 0 12.011 -3.363450 11.630815 0.052659 72 C 6.0000 0 12.011 -1.348076 10.236559 0.964077 73 C 6.0000 0 12.011 0.046430 11.009720 3.035420 74 C 6.0000 0 12.011 -0.633945 13.243184 4.234170 75 H 1.0000 0 1.008 -3.165185 16.406317 4.308106 76 H 1.0000 0 1.008 -5.584478 14.967616 0.571107 77 H 1.0000 0 1.008 -4.388654 10.963725 -1.585995 78 H 1.0000 0 1.008 1.633168 9.908117 3.699869 79 H 1.0000 0 1.008 0.437618 13.870592 5.859419 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370358711328 0.00000000 0.00000000 C 1 2 0 3.022807206728 77.40075020 0.00000000 C 2 1 3 2.834158482150 123.31799602 319.45825282 C 2 1 3 1.430238225707 118.12674841 267.01561533 C 5 2 1 1.506173427128 121.62413905 209.56675534 H 6 5 2 1.093755554299 108.10599678 83.27506693 H 6 5 2 1.090889811366 110.90439397 326.04639378 H 3 1 2 1.082258237295 97.04496932 208.80792228 C 1 2 3 1.495914053240 121.32944261 267.74882735 H 10 1 2 1.094329353054 109.26398501 243.70887909 H 10 1 2 1.092776721275 110.44326756 127.45208170 H 10 1 2 1.088016648293 112.59642688 4.66144406 C 1 2 3 1.505040897275 125.47862528 94.12061351 H 14 1 2 1.086989646443 114.67440892 331.21615101 H 14 1 2 1.089856315263 110.17177485 208.77277870 H 14 1 2 1.094688621108 108.94683650 92.11055004 C 4 2 1 1.513443588948 125.25199927 226.93839441 C 6 5 2 1.529500523067 109.79254992 205.14829023 H 18 4 2 1.087943151350 111.30937436 136.67175693 H 18 4 2 1.090826643224 108.15951424 255.41383605 H 5 2 1 1.086956697419 117.97196895 356.47155043 C 4 2 1 1.373173655879 90.08193809 357.28648962 C 3 1 2 1.344690649857 86.48220942 88.40654984 H 4 2 1 1.084830153875 70.32084499 118.36705929 H 3 1 2 1.081409052799 89.55602983 325.89915050 H 24 3 1 1.083383513336 119.58097805 96.26963999 H 23 4 2 1.087053701725 116.68497857 239.67548233 Au 2 1 3 2.077549455710 124.43565554 85.59925710 P 29 2 1 2.292742963283 174.64326612 210.59780149 C 19 6 5 1.520040458595 111.45440183 173.23630685 C 19 6 5 1.526618537828 109.24470464 294.67204015 O 31 19 6 1.204962298735 124.93770476 350.09471890 O 32 19 6 1.206827622279 124.84826731 103.97824803 O 31 19 6 1.331671076182 110.42055156 172.79775127 O 32 19 6 1.329425975673 110.73272950 286.94101205 C 35 31 19 1.442262079849 115.96865278 178.52817045 H 37 35 31 1.084482973720 105.47907601 180.14423901 H 37 35 31 1.087935556863 109.96624202 60.55545415 H 37 35 31 1.087980251201 110.06800363 299.79739760 C 36 32 19 1.443093452910 116.09695888 178.33199981 H 41 36 32 1.087859718444 109.95209242 60.73462293 H 41 36 32 1.087966177746 110.06909446 299.93989378 H 41 36 32 1.084432587983 105.41258510 180.30077861 O 30 29 2 1.584281868962 115.37189646 164.90603660 O 30 29 2 1.607258743637 115.32161975 45.70504144 O 30 29 2 1.605011353268 115.16389083 289.56745245 C 21 18 4 3.176262983947 128.38377301 332.51136157 C 48 21 18 1.390377050104 115.55545583 31.80821164 C 49 48 21 1.388025882132 120.25891109 82.03460526 C 50 49 48 1.384991834524 118.83970212 0.00000000 C 51 50 49 1.383807755412 121.89826284 0.38597811 C 48 21 18 1.388323641624 71.41337890 146.81949418 H 48 21 18 1.082432464681 84.32534729 271.15887295 H 49 48 21 1.082611146494 120.12979596 261.38532501 H 50 49 48 1.082659297380 121.72877566 179.04184065 H 52 51 50 1.082447025428 119.82548975 178.33571391 H 53 48 21 1.082947936613 120.23332700 71.95794576 C 47 30 29 4.158506374019 118.59937583 324.69633864 C 59 47 30 1.389054522409 59.87664622 98.03637303 C 60 59 47 1.387464826131 120.19193142 359.88872846 C 61 60 59 1.383205887406 118.69215781 359.87521156 C 62 61 60 1.382213039014 122.18444615 0.55273036 C 59 47 30 1.388037549983 60.19675642 277.85168957 H 59 47 30 1.082137073970 179.73088093 163.62124107 H 60 59 47 1.082276092196 120.69277588 179.73591118 H 61 60 59 1.082556527002 120.83148237 179.46557791 H 63 62 61 1.082893377989 120.05887644 178.64001773 H 64 59 47 1.082261111332 120.18572880 180.40070413 C 45 30 29 4.154175294394 130.85110223 159.56380921 C 70 45 30 1.388338273216 58.89268614 219.07525395 C 71 70 45 1.386683414670 120.23924485 0.23946674 C 72 71 70 1.383610005459 118.88056803 359.97102790 C 73 72 71 1.383257818973 121.98543218 359.51672136 C 70 45 30 1.387121671550 60.94197333 39.16223952 H 70 45 30 1.081935216550 178.99977095 209.98058079 H 71 70 45 1.082220007179 120.20594919 180.24775141 H 72 71 70 1.082065854288 121.65782858 180.15391094 H 74 73 72 1.080968288831 120.83952704 180.98508387 H 75 70 45 1.082335655064 120.10389049 179.69767958 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589602669643 0.00000000 0.00000000 C 1 2 0 5.712277776359 77.40075020 0.00000000 C 2 1 3 5.355783351393 123.31799602 319.45825282 C 2 1 3 2.702758552852 118.12674841 267.01561533 C 5 2 1 2.846255287462 121.62413905 209.56675534 H 6 5 2 2.066898455081 108.10599678 83.27506693 H 6 5 2 2.061482985766 110.90439397 326.04639378 H 3 1 2 2.045171674668 97.04496932 208.80792228 C 1 2 3 2.826867880507 121.32944261 267.74882735 H 10 1 2 2.067982777584 109.26398501 243.70887909 H 10 1 2 2.065048728735 110.44326756 127.45208170 H 10 1 2 2.056053494422 112.59642688 4.66144406 C 1 2 3 2.844115116200 125.47862528 94.12061351 H 14 1 2 2.054112742185 114.67440892 331.21615101 H 14 1 2 2.059529961171 110.17177485 208.77277870 H 14 1 2 2.068661695814 108.94683650 92.11055004 C 4 2 1 2.859993902251 125.25199927 226.93839441 C 6 5 2 2.890337110287 109.79254992 205.14829023 H 18 4 2 2.055914605327 111.30937436 136.67175693 H 18 4 2 2.061363615277 108.15951424 255.41383605 H 5 2 1 2.054050477554 117.97196895 356.47155043 C 4 2 1 2.594922143927 90.08193809 357.28648962 C 3 1 2 2.541097063075 86.48220942 88.40654984 H 4 2 1 2.050031892643 70.32084499 118.36705929 H 3 1 2 2.043566948534 89.55602983 325.89915050 H 24 3 1 2.047298138211 119.58097805 96.26963999 H 23 4 2 2.054233789125 116.68497857 239.67548233 Au 2 1 3 3.925999500969 124.43565554 85.59925710 P 29 2 1 4.332656296079 174.64326612 210.59780149 C 19 6 5 2.872460179225 111.45440183 173.23630685 C 19 6 5 2.884890947463 109.24470464 294.67204015 O 31 19 6 2.277048746309 124.93770476 350.09471890 O 32 19 6 2.280573696958 124.84826731 103.97824803 O 31 19 6 2.516493634449 110.42055156 172.79775127 O 32 19 6 2.512251009343 110.73272950 286.94101205 C 35 31 19 2.725480344254 115.96865278 178.52817045 H 37 35 31 2.049375817232 105.47907601 180.14423901 H 37 35 31 2.055900253826 109.96624202 60.55545415 H 37 35 31 2.055984713885 110.06800363 299.79739760 C 36 32 19 2.727051411654 116.09695888 178.33199981 H 41 36 32 2.055756939985 109.95209242 60.73462293 H 41 36 32 2.055958118909 110.06909446 299.93989378 H 41 36 32 2.049280601987 105.41258510 180.30077861 O 30 29 2 2.993858851275 115.37189646 164.90603660 O 30 29 2 3.037278851825 115.32161975 45.70504144 O 30 29 2 3.033031899510 115.16389083 289.56745245 C 21 18 4 6.002267168972 128.38377301 332.51136157 C 48 21 18 2.627431847586 115.55545583 31.80821164 C 49 48 21 2.622988784023 120.25891109 82.03460526 C 50 49 48 2.617255264967 118.83970212 0.00000000 C 51 50 49 2.615017679724 121.89826284 0.38597811 C 48 21 18 2.623551467917 71.41337890 146.81949418 H 48 21 18 2.045500916713 84.32534729 271.15887295 H 49 48 21 2.045838576404 120.12979596 261.38532501 H 50 49 48 2.045929568392 121.72877566 179.04184065 H 52 51 50 2.045528432536 119.82548975 178.33571391 H 53 48 21 2.046475017494 120.23332700 71.95794576 C 47 30 29 7.858438173063 118.59937583 324.69633864 C 59 47 30 2.624932632437 59.87664622 98.03637303 C 60 59 47 2.621928541836 120.19193142 359.88872846 C 61 60 59 2.613880314026 118.69215781 359.87521156 C 62 61 60 2.612004102472 122.18444615 0.55273036 C 59 47 30 2.623010833067 60.19675642 277.85168957 H 59 47 30 2.044942709166 179.73088093 163.62124107 H 60 59 47 2.045205415541 120.69277588 179.73591118 H 61 60 59 2.045735360523 120.83148237 179.46557791 H 63 62 61 2.046371916635 120.05887644 178.64001773 H 64 59 47 2.045177105810 120.18572880 180.40070413 C 45 30 29 7.850253618707 130.85110223 159.56380921 C 70 45 30 2.623579117619 58.89268614 219.07525395 C 71 70 45 2.620451888177 120.23924485 0.23946674 C 72 71 70 2.614643986472 118.88056803 359.97102790 C 73 72 71 2.613978450464 121.98543218 359.51672136 C 70 45 30 2.621280073656 60.94197333 39.16223952 H 70 45 30 2.044561253924 178.99977095 209.98058079 H 71 70 45 2.045099430218 120.20594919 180.24775141 H 72 71 70 2.044808123472 121.65782858 180.15391094 H 74 73 72 2.042734025344 120.83952704 180.98508387 H 75 70 45 2.045317973049 120.10389049 179.69767958 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.975 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430583099 Eh Current gradient norm .... 0.000318844 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045453067 -0.000021291 0.000700108 0.000858712 0.001307039 WARNING! Eigenvalue 2 too small, replaced by -0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04545307 and components: 1. -0.02302984 2. 0.14802279 3. 0.04780996 4. -0.00832329 5. -0.00215122 6. -0.00772020 7. 0.03765073 8. -0.00195788 9. -0.00421559 10. 0.00018147 11. 0.00330145 12. 0.02779168 13. -0.00250628 14. 0.00372761 15. -0.00212012 16. 0.04950523 17. -0.04845641 18. -0.03275993 19. -0.00111381 20. -0.00116604 21. -0.00122864 22. 0.15435731 23. -0.16070511 24. 0.09528961 25. -0.00566886 26. -0.00587914 27. -0.00611141 28. -0.00145119 29. -0.00936998 30. 0.00620001 31. -0.00157970 32. -0.00066904 33. -0.00102668 34. 0.00193614 35. 0.00021672 36. -0.00386390 37. 0.00014216 38. 0.00000727 39. 0.00003893 40. -0.00000465 41. 0.00029358 42. 0.00006756 43. -0.00015019 44. -0.00017787 45. -0.00317724 46. -0.00077892 47. -0.00500118 48. -0.00045961 49. 0.00069852 50. 0.00147529 51. 0.00446535 52. -0.00026951 53. 0.00017897 54. 0.00002075 55. -0.00007718 56. -0.00006013 57. 0.00003957 58. 0.02709491 59. 0.00013289 60. -0.00025066 61. -0.02901601 62. -0.00004748 63. -0.00000676 64. -0.00197680 65. 0.00286654 66. -0.00006970 67. -0.00017290 68. 0.00033507 69. 0.00000090 70. -0.00080406 71. 0.00589818 72. -0.00112710 73. -0.00009281 74. -0.00003001 75. 0.00041480 76. 0.00052553 77. -0.00027970 78. 0.00250985 79. -0.00039552 80. 0.00083364 81. 0.00056067 82. -0.00543528 83. 0.00200072 84. -0.00002123 85. -0.00001012 86. 0.00047413 87. -0.00007786 88. -0.00483203 89. -0.00527086 90. -0.01538563 91. -0.02727576 92. -0.05188332 93. 0.08310873 94. -0.02128971 95. -0.00667756 96. -0.02453933 97. -0.08876504 98. -0.00823215 99. -0.00980189 100. -0.07887423 101. -0.03325151 102. -0.04377588 103. 0.07801671 104. 0.04283610 105. 0.00276151 106. -0.10719109 107. 0.00598745 108. -0.01927939 109. -0.02494608 110. -0.00614072 111. 0.00796397 112. -0.00051372 113. -0.00861438 114. 0.02882937 115. -0.01369938 116. -0.00473478 117. 0.00854056 118. -0.00616858 119. -0.00537516 120. 0.02237603 121. 0.01636735 122. 0.01524104 123. 0.00047090 124. 0.00444230 125. -0.06934693 126. 0.03409789 127. -0.01035322 128. 0.01603828 129. -0.11943568 130. 0.05859080 131. 0.04086782 132. 0.01241224 133. 0.03827401 134. -0.01593886 135. -0.02657874 136. 0.05000547 137. 0.02235015 138. -0.08031417 139. 0.00108598 140. 0.01187462 141. -0.00190508 142. 0.02442946 143. 0.00761260 144. -0.03489900 145. -0.00581437 146. 0.00013491 147. -0.00067310 148. 0.00069782 149. 0.00311206 150. 0.00255783 151. -0.00557178 152. 0.00062206 153. 0.00123320 154. -0.00024367 155. -0.00003041 156. 0.00001658 157. -0.00001200 158. 0.00010574 159. 0.00016689 160. -0.00013377 161. -0.00014045 162. -0.00031884 163. 0.00086836 164. -0.00026609 165. -0.00006539 166. 0.01001350 167. -0.01718392 168. -0.00720876 169. -0.00065004 170. 0.00084142 171. -0.00016379 172. -0.00032539 173. 0.00008383 174. 0.00025980 175. 0.00295073 176. -0.00266327 177. -0.00017500 178. -0.00046356 179. -0.00295821 180. 0.00359815 181. 0.00013039 182. -0.00039083 183. 0.00026214 184. 0.00052267 185. -0.00081577 186. 0.00031465 187. -0.00026032 188. -0.00045214 189. 0.00071371 190. -0.00131980 191. 0.00248478 192. -0.00116150 193. -0.00332372 194. 0.00290990 195. 0.00041465 196. 0.00118259 197. -0.00032994 198. -0.00082100 199. -0.00001733 200. 0.00104815 201. -0.00103468 202. 0.00005142 203. 0.00006974 204. -0.00011915 205. 0.00123752 206. 0.00000974 207. -0.00125188 208. 0.00087921 209. -0.00068574 210. -0.00019359 211. -0.00015422 212. 0.00060477 213. -0.00045635 214. -0.00003613 215. -0.00066014 216. 0.00061929 217. 0.00014323 218. -0.00025602 219. 0.00010127 220. 0.00043670 221. -0.00035812 222. -0.00008517 223. -0.00851618 224. 0.07398946 225. 0.01353384 226. -0.06897180 227. 0.28461765 228. -0.10320238 229. 0.33969050 230. -0.04812953 231. -0.19269831 232. 0.13875849 233. -0.23242578 234. 0.17848596 235. -0.15756583 236. -0.05714248 237. 0.01742657 238. -0.04767546 239. 0.02689359 240. 0.01224408 241. -0.02068946 242. 0.03771867 243. 0.06039370 244. -0.03893611 245. -0.01626109 246. -0.09488169 247. -0.12558554 248. 0.20094353 249. 0.19951875 250. -0.12701032 251. -0.08251228 252. -0.04987368 253. -0.13687791 254. -0.02952224 255. -0.04833947 256. -0.11652646 257. -0.02608288 258. -0.00815978 259. -0.03744573 260. 0.00273396 261. -0.01518914 262. -0.06216083 263. -0.15965961 264. 0.17829727 265. -0.19195411 266. 0.14600277 267. 0.04056961 268. 0.07730684 269. -0.01264282 270. 0.02409441 271. 0.16586280 272. -0.05101295 273. 0.21741454 274. 0.00053879 275. -0.00946901 276. -0.07382274 277. -0.03151263 278. -0.02383414 279. -0.04571404 280. -0.04195363 281. 0.04376129 282. 0.00773111 283. -0.03832969 284. 0.04738523 285. -0.06085178 286. 0.06509286 287. -0.06325702 288. -0.00663420 289. 0.06749810 290. 0.00571146 291. 0.00213220 292. -0.00205412 293. 0.00004824 294. 0.00086931 295. 0.00094175 296. 0.00064624 297. 0.00050179 298. 0.00001881 299. 0.00088556 300. 0.00392978 301. -0.01119277 302. 0.03077545 303. 0.00628324 304. 0.00993425 305. -0.01301061 306. -0.00300133 307. -0.01501003 308. -0.02448902 309. 0.00068197 310. 0.00262479 311. -0.00115068 312. 0.00079214 313. 0.00862235 314. 0.01044803 315. 0.00034459 316. 0.00217027 317. -0.01266544 318. -0.00462746 319. -0.00464033 320. 0.00339765 321. -0.03822394 322. -0.04610740 323. 0.00420498 324. -0.00403993 325. 0.00398022 326. -0.00426470 327. 0.00065272 328. 0.00087552 329. -0.00110598 330. -0.00088318 331. -0.00127374 332. -0.00323071 333. 0.00051095 334. -0.00144602 335. 0.00143062 336. 0.00161975 337. 0.00004033 338. 0.00022946 339. -0.00221259 340. -0.00083805 341. -0.00232280 342. -0.00094826 343. 0.00073784 344. 0.00087898 345. 0.00280457 346. 0.00294570 347. 0.00064546 348. -0.00138051 349. -0.00214109 350. -0.00028410 351. -0.00236464 352. -0.00006054 353. 0.00003699 354. -0.00018009 355. -0.00047005 356. -0.00068713 357. 0.00028042 358. 0.00009244 359. 0.00079113 360. 0.00060314 361. -0.00094591 362. 0.00018318 363. -0.00252289 364. -0.00139380 365. 0.00072116 366. 0.00228795 367. -0.00162123 368. -0.00005443 369. -0.00081540 370. 0.00147645 371. 0.00366532 372. 0.00595717 373. -0.00340479 374. -0.00788663 375. 0.00096196 376. -0.00379068 377. -0.00140280 378. -0.00615544 379. -0.00077903 380. 0.00158230 381. -0.00245080 382. -0.00008947 383. 0.00091356 384. -0.00021796 385. 0.00260090 386. 0.00146938 Lambda that maximizes along the TS mode: 0.00000001 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000072 step = -0.05009928 In cycle 2: lambdaN = -0.00000118 step = 0.00000046 In cycle 3: lambdaN = -0.00000118 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0501 fct2 99990.0501 fct3 0.0000 lambda1 -0.0501 lambda2 -99990.0501 Using lambda anyway Hessian diagonal increased by 0.0003 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04515307 and components: 1. -0.02302984 2. 0.14802279 3. 0.04780996 4. -0.00832329 5. -0.00215122 6. -0.00772020 7. 0.03765073 8. -0.00195788 9. -0.00421559 10. 0.00018147 11. 0.00330145 12. 0.02779168 13. -0.00250628 14. 0.00372761 15. -0.00212012 16. 0.04950523 17. -0.04845641 18. -0.03275993 19. -0.00111381 20. -0.00116604 21. -0.00122864 22. 0.15435731 23. -0.16070511 24. 0.09528961 25. -0.00566886 26. -0.00587914 27. -0.00611141 28. -0.00145119 29. -0.00936998 30. 0.00620001 31. -0.00157970 32. -0.00066904 33. -0.00102668 34. 0.00193614 35. 0.00021672 36. -0.00386390 37. 0.00014216 38. 0.00000727 39. 0.00003893 40. -0.00000465 41. 0.00029358 42. 0.00006756 43. -0.00015019 44. -0.00017787 45. -0.00317724 46. -0.00077892 47. -0.00500118 48. -0.00045961 49. 0.00069852 50. 0.00147529 51. 0.00446535 52. -0.00026951 53. 0.00017897 54. 0.00002075 55. -0.00007718 56. -0.00006013 57. 0.00003957 58. 0.02709491 59. 0.00013289 60. -0.00025066 61. -0.02901601 62. -0.00004748 63. -0.00000676 64. -0.00197680 65. 0.00286654 66. -0.00006970 67. -0.00017290 68. 0.00033507 69. 0.00000090 70. -0.00080406 71. 0.00589818 72. -0.00112710 73. -0.00009281 74. -0.00003001 75. 0.00041480 76. 0.00052553 77. -0.00027970 78. 0.00250985 79. -0.00039552 80. 0.00083364 81. 0.00056067 82. -0.00543528 83. 0.00200072 84. -0.00002123 85. -0.00001012 86. 0.00047413 87. -0.00007786 88. -0.00483203 89. -0.00527086 90. -0.01538563 91. -0.02727576 92. -0.05188332 93. 0.08310873 94. -0.02128971 95. -0.00667756 96. -0.02453933 97. -0.08876504 98. -0.00823215 99. -0.00980189 100. -0.07887423 101. -0.03325151 102. -0.04377588 103. 0.07801671 104. 0.04283610 105. 0.00276151 106. -0.10719109 107. 0.00598745 108. -0.01927939 109. -0.02494608 110. -0.00614072 111. 0.00796397 112. -0.00051372 113. -0.00861438 114. 0.02882937 115. -0.01369938 116. -0.00473478 117. 0.00854056 118. -0.00616858 119. -0.00537516 120. 0.02237603 121. 0.01636735 122. 0.01524104 123. 0.00047090 124. 0.00444230 125. -0.06934693 126. 0.03409789 127. -0.01035322 128. 0.01603828 129. -0.11943568 130. 0.05859080 131. 0.04086782 132. 0.01241224 133. 0.03827401 134. -0.01593886 135. -0.02657874 136. 0.05000547 137. 0.02235015 138. -0.08031417 139. 0.00108598 140. 0.01187462 141. -0.00190508 142. 0.02442946 143. 0.00761260 144. -0.03489900 145. -0.00581437 146. 0.00013491 147. -0.00067310 148. 0.00069782 149. 0.00311206 150. 0.00255783 151. -0.00557178 152. 0.00062206 153. 0.00123320 154. -0.00024367 155. -0.00003041 156. 0.00001658 157. -0.00001200 158. 0.00010574 159. 0.00016689 160. -0.00013377 161. -0.00014045 162. -0.00031884 163. 0.00086836 164. -0.00026609 165. -0.00006539 166. 0.01001350 167. -0.01718392 168. -0.00720876 169. -0.00065004 170. 0.00084142 171. -0.00016379 172. -0.00032539 173. 0.00008383 174. 0.00025980 175. 0.00295073 176. -0.00266327 177. -0.00017500 178. -0.00046356 179. -0.00295821 180. 0.00359815 181. 0.00013039 182. -0.00039083 183. 0.00026214 184. 0.00052267 185. -0.00081577 186. 0.00031465 187. -0.00026032 188. -0.00045214 189. 0.00071371 190. -0.00131980 191. 0.00248478 192. -0.00116150 193. -0.00332372 194. 0.00290990 195. 0.00041465 196. 0.00118259 197. -0.00032994 198. -0.00082100 199. -0.00001733 200. 0.00104815 201. -0.00103468 202. 0.00005142 203. 0.00006974 204. -0.00011915 205. 0.00123752 206. 0.00000974 207. -0.00125188 208. 0.00087921 209. -0.00068574 210. -0.00019359 211. -0.00015422 212. 0.00060477 213. -0.00045635 214. -0.00003613 215. -0.00066014 216. 0.00061929 217. 0.00014323 218. -0.00025602 219. 0.00010127 220. 0.00043670 221. -0.00035812 222. -0.00008517 223. -0.00851618 224. 0.07398946 225. 0.01353384 226. -0.06897180 227. 0.28461765 228. -0.10320238 229. 0.33969050 230. -0.04812953 231. -0.19269831 232. 0.13875849 233. -0.23242578 234. 0.17848596 235. -0.15756583 236. -0.05714248 237. 0.01742657 238. -0.04767546 239. 0.02689359 240. 0.01224408 241. -0.02068946 242. 0.03771867 243. 0.06039370 244. -0.03893611 245. -0.01626109 246. -0.09488169 247. -0.12558554 248. 0.20094353 249. 0.19951875 250. -0.12701032 251. -0.08251228 252. -0.04987368 253. -0.13687791 254. -0.02952224 255. -0.04833947 256. -0.11652646 257. -0.02608288 258. -0.00815978 259. -0.03744573 260. 0.00273396 261. -0.01518914 262. -0.06216083 263. -0.15965961 264. 0.17829727 265. -0.19195411 266. 0.14600277 267. 0.04056961 268. 0.07730684 269. -0.01264282 270. 0.02409441 271. 0.16586280 272. -0.05101295 273. 0.21741454 274. 0.00053879 275. -0.00946901 276. -0.07382274 277. -0.03151263 278. -0.02383414 279. -0.04571404 280. -0.04195363 281. 0.04376129 282. 0.00773111 283. -0.03832969 284. 0.04738523 285. -0.06085178 286. 0.06509286 287. -0.06325702 288. -0.00663420 289. 0.06749810 290. 0.00571146 291. 0.00213220 292. -0.00205412 293. 0.00004824 294. 0.00086931 295. 0.00094175 296. 0.00064624 297. 0.00050179 298. 0.00001881 299. 0.00088556 300. 0.00392978 301. -0.01119277 302. 0.03077545 303. 0.00628324 304. 0.00993425 305. -0.01301061 306. -0.00300133 307. -0.01501003 308. -0.02448902 309. 0.00068197 310. 0.00262479 311. -0.00115068 312. 0.00079214 313. 0.00862235 314. 0.01044803 315. 0.00034459 316. 0.00217027 317. -0.01266544 318. -0.00462746 319. -0.00464033 320. 0.00339765 321. -0.03822394 322. -0.04610740 323. 0.00420498 324. -0.00403993 325. 0.00398022 326. -0.00426470 327. 0.00065272 328. 0.00087552 329. -0.00110598 330. -0.00088318 331. -0.00127374 332. -0.00323071 333. 0.00051095 334. -0.00144602 335. 0.00143062 336. 0.00161975 337. 0.00004033 338. 0.00022946 339. -0.00221259 340. -0.00083805 341. -0.00232280 342. -0.00094826 343. 0.00073784 344. 0.00087898 345. 0.00280457 346. 0.00294570 347. 0.00064546 348. -0.00138051 349. -0.00214109 350. -0.00028410 351. -0.00236464 352. -0.00006054 353. 0.00003699 354. -0.00018009 355. -0.00047005 356. -0.00068713 357. 0.00028042 358. 0.00009244 359. 0.00079113 360. 0.00060314 361. -0.00094591 362. 0.00018318 363. -0.00252289 364. -0.00139380 365. 0.00072116 366. 0.00228795 367. -0.00162123 368. -0.00005443 369. -0.00081540 370. 0.00147645 371. 0.00366532 372. 0.00595717 373. -0.00340479 374. -0.00788663 375. 0.00096196 376. -0.00379068 377. -0.00140280 378. -0.00615544 379. -0.00077903 380. 0.00158230 381. -0.00245080 382. -0.00008947 383. 0.00091356 384. -0.00021796 385. 0.00260090 386. 0.00146938 Lambda that maximizes along the TS mode: 0.00000001 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000117 step = 0.00000117 In cycle 2: lambdaN = -0.00000117 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000117 The final length of the internal step .... 0.0127 Converting the step to Cartesian space: Initial RMS(Int)= 0.0006462750 Transforming coordinates: Iter 0: RMS(Cart)= 0.0030625050 RMS(Int)= 0.0006459838 done Storing new coordinates .... done The predicted energy change is .... -0.000000603 Previously predicted energy change .... -0.000002043 Actually observed energy change .... -0.000001106 Ratio of predicted to observed change .... 0.541488536 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000011060 0.0000050000 YES RMS gradient 0.0000193255 0.0001000000 YES MAX gradient 0.0001674803 0.0003000000 YES RMS step 0.0006462750 0.0020000000 YES MAX step 0.0062190838 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0033 Max(Angles) 0.03 Max(Dihed) 0.22 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3704 0.000167 -0.0002 1.3701 2. B(C 4,C 1) 1.4302 -0.000061 0.0002 1.4304 3. B(C 5,C 4) 1.5062 0.000044 -0.0000 1.5062 4. B(H 6,C 5) 1.0938 -0.000002 0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000006 -0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000038 0.0000 1.0823 7. B(C 9,C 0) 1.4959 0.000045 0.0000 1.4959 8. B(H 10,C 9) 1.0943 0.000006 -0.0000 1.0943 9. B(H 11,H 8) 2.9373 -0.000009 -0.0033 2.9340 10. B(H 11,C 9) 1.0928 0.000001 0.0000 1.0928 11. B(H 12,C 9) 1.0880 -0.000001 0.0000 1.0880 12. B(C 13,C 0) 1.5050 0.000035 -0.0001 1.5049 13. B(H 14,C 13) 1.0870 0.000006 -0.0000 1.0870 14. B(H 15,C 13) 1.0899 -0.000007 0.0000 1.0899 15. B(H 16,C 13) 1.0947 0.000002 0.0000 1.0947 16. B(C 17,C 3) 1.5134 -0.000006 0.0000 1.5134 17. B(C 18,C 17) 1.5463 -0.000007 -0.0001 1.5462 18. B(C 18,C 5) 1.5295 -0.000002 -0.0000 1.5295 19. B(H 19,C 17) 1.0879 0.000001 -0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000011 -0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000009 -0.0000 1.0870 22. B(C 22,C 3) 1.3732 -0.000045 0.0000 1.3732 23. B(C 23,C 22) 1.4300 0.000029 -0.0000 1.4300 24. B(C 23,C 2) 1.3447 0.000063 -0.0001 1.3446 25. B(H 24,C 3) 1.0848 0.000002 0.0000 1.0848 26. B(H 25,C 2) 1.0814 -0.000004 -0.0000 1.0814 27. B(H 26,C 23) 1.0834 0.000002 -0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000001 0.0000 1.0871 29. B(Au 28,C 1) 2.0775 0.000014 0.0000 2.0776 30. B(P 29,Au 28) 2.2927 0.000003 0.0000 2.2928 31. B(C 30,C 18) 1.5200 0.000004 -0.0000 1.5200 32. B(C 31,C 18) 1.5266 -0.000001 0.0000 1.5266 33. B(O 32,C 30) 1.2050 -0.000000 0.0000 1.2050 34. B(O 33,C 31) 1.2068 0.000002 -0.0000 1.2068 35. B(O 34,C 30) 1.3317 0.000003 -0.0000 1.3317 36. B(O 35,C 31) 1.3294 -0.000005 0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000000 0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000000 -0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 0.000000 -0.0000 1.0880 41. B(C 40,O 35) 1.4431 -0.000000 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 0.000000 0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000000 0.0000 1.0880 44. B(H 43,C 40) 1.0844 -0.000000 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000011 0.0000 1.5843 46. B(O 45,P 29) 1.6073 0.000006 -0.0000 1.6072 47. B(O 46,P 29) 1.6050 0.000006 0.0000 1.6050 48. B(C 48,C 47) 1.3904 -0.000005 0.0000 1.3904 49. B(C 49,C 48) 1.3880 0.000003 -0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000004 0.0000 1.3850 51. B(C 50,O 45) 1.4024 -0.000007 0.0000 1.4024 52. B(C 51,C 50) 1.3838 0.000005 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 -0.000000 0.0000 1.3904 54. B(C 52,C 47) 1.3883 -0.000003 0.0000 1.3883 55. B(H 53,C 47) 1.0824 0.000001 -0.0000 1.0824 56. B(H 54,C 48) 1.0826 0.000001 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000000 0.0000 1.0827 58. B(H 55,H 25) 2.9451 -0.000017 0.0002 2.9453 59. B(H 56,C 51) 1.0824 -0.000000 0.0000 1.0825 60. B(H 57,C 52) 1.0829 -0.000002 0.0000 1.0829 61. B(H 57,H 20) 3.0071 -0.000001 0.0000 3.0072 62. B(C 59,C 58) 1.3891 0.000001 -0.0000 1.3891 63. B(C 60,C 59) 1.3875 -0.000001 0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000003 -0.0000 1.3832 65. B(C 61,O 46) 1.4085 -0.000001 0.0000 1.4085 66. B(C 62,C 61) 1.3822 0.000000 0.0000 1.3822 67. B(C 63,C 62) 1.3891 0.000002 -0.0000 1.3891 68. B(C 63,C 58) 1.3880 0.000002 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000001 -0.0000 1.0821 70. B(H 65,C 59) 1.0823 0.000002 -0.0000 1.0823 71. B(H 66,O 32) 2.7723 0.000005 -0.0001 2.7722 72. B(H 66,C 60) 1.0826 0.000001 0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000001 -0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000000 -0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000000 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000001 0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000002 -0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000003 0.0000 1.4016 79. B(C 73,C 72) 1.3833 0.000001 0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000004 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000002 -0.0000 1.3871 82. B(H 75,H 7) 10.1343 -0.000003 -0.0001 10.1343 83. B(H 75,C 69) 1.0819 0.000005 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 -0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0821 0.000001 -0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000000 -0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000000 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.33 0.000100 -0.02 121.31 89. A(C 9,C 0,C 13) 112.92 -0.000047 0.01 112.93 90. A(C 1,C 0,C 13) 125.48 -0.000056 0.02 125.50 91. A(C 4,C 1,Au 28) 117.42 -0.000030 0.00 117.42 92. A(C 0,C 1,Au 28) 124.44 0.000070 -0.01 124.42 93. A(C 0,C 1,C 4) 118.13 -0.000039 0.01 118.14 94. A(H 8,C 2,H 25) 116.93 -0.000009 0.01 116.94 95. A(C 23,C 2,H 25) 122.41 0.000013 0.00 122.41 96. A(H 8,C 2,C 23) 120.58 -0.000006 -0.01 120.58 97. A(C 17,C 3,C 22) 121.86 0.000024 -0.01 121.85 98. A(C 22,C 3,H 24) 119.12 -0.000006 -0.00 119.11 99. A(C 17,C 3,H 24) 116.06 -0.000013 -0.00 116.05 100. A(C 1,C 4,C 5) 121.62 0.000002 -0.00 121.62 101. A(C 5,C 4,H 21) 112.59 0.000005 -0.01 112.58 102. A(C 1,C 4,H 21) 117.97 -0.000008 -0.00 117.97 103. A(C 4,C 5,H 6) 108.11 0.000016 -0.00 108.10 104. A(H 6,C 5,C 18) 111.53 -0.000012 -0.00 111.53 105. A(H 6,C 5,H 7) 107.18 -0.000002 0.00 107.18 106. A(C 4,C 5,C 18) 109.79 -0.000014 -0.01 109.79 107. A(H 7,C 5,C 18) 109.30 0.000016 0.01 109.31 108. A(C 4,C 5,H 7) 110.90 -0.000003 0.00 110.91 109. A(H 10,C 9,H 11) 106.03 -0.000041 0.02 106.05 110. A(H 11,C 9,H 12) 109.53 0.000015 -0.02 109.51 111. A(C 0,C 9,H 10) 109.26 -0.000057 0.03 109.29 112. A(C 0,C 9,H 12) 112.60 0.000032 -0.02 112.58 113. A(H 10,C 9,H 12) 108.75 -0.000008 -0.00 108.75 114. A(C 0,C 9,H 11) 110.44 0.000053 -0.01 110.44 115. A(C 0,C 13,H 14) 114.67 -0.000028 0.02 114.69 116. A(H 15,C 13,H 16) 106.64 -0.000013 -0.01 106.64 117. A(H 14,C 13,H 16) 107.80 0.000009 -0.00 107.80 118. A(H 14,C 13,H 15) 108.28 0.000007 0.00 108.28 119. A(C 0,C 13,H 15) 110.17 0.000007 -0.01 110.17 120. A(C 0,C 13,H 16) 108.95 0.000019 -0.01 108.94 121. A(H 19,C 17,H 20) 108.21 -0.000004 -0.00 108.20 122. A(C 3,C 17,H 20) 108.16 -0.000000 -0.00 108.16 123. A(C 18,C 17,H 20) 109.12 0.000039 -0.01 109.12 124. A(C 3,C 17,H 19) 111.31 0.000032 0.01 111.32 125. A(C 3,C 17,C 18) 109.71 -0.000061 -0.01 109.71 126. A(C 18,C 17,H 19) 110.27 -0.000004 0.01 110.27 127. A(C 30,C 18,C 31) 109.74 -0.000001 -0.00 109.74 128. A(C 5,C 18,C 31) 109.24 -0.000003 0.00 109.25 129. A(C 5,C 18,C 17) 105.72 -0.000008 -0.01 105.71 130. A(C 17,C 18,C 30) 110.10 0.000008 0.00 110.10 131. A(C 5,C 18,C 30) 111.45 0.000015 0.00 111.46 132. A(C 17,C 18,C 31) 110.53 -0.000012 0.00 110.53 133. A(C 23,C 22,H 27) 117.37 0.000010 0.00 117.37 134. A(C 3,C 22,H 27) 116.68 0.000008 -0.00 116.68 135. A(C 3,C 22,C 23) 125.76 -0.000017 0.00 125.77 136. A(C 22,C 23,H 26) 116.90 -0.000007 0.00 116.90 137. A(C 2,C 23,H 26) 119.58 0.000001 -0.00 119.58 138. A(C 2,C 23,C 22) 123.36 0.000009 -0.00 123.36 139. A(C 1,Au 28,P 29) 174.64 0.000018 -0.01 174.64 140. A(O 45,P 29,O 46) 100.29 -0.000031 0.00 100.29 141. A(O 44,P 29,O 46) 106.43 0.000012 -0.00 106.43 142. A(Au 28,P 29,O 46) 115.16 0.000002 0.00 115.17 143. A(O 44,P 29,O 45) 102.43 0.000010 -0.00 102.43 144. A(Au 28,P 29,O 45) 115.32 0.000017 -0.01 115.31 145. A(Au 28,P 29,O 44) 115.37 -0.000011 0.00 115.38 146. A(O 32,C 30,O 34) 124.58 0.000001 0.00 124.58 147. A(C 18,C 30,O 32) 124.94 0.000000 -0.00 124.94 148. A(C 18,C 30,O 34) 110.42 -0.000001 0.00 110.42 149. A(O 33,C 31,O 35) 124.35 0.000002 0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000004 -0.00 110.73 151. A(C 18,C 31,O 33) 124.85 -0.000006 0.00 124.85 152. A(C 30,O 34,C 36) 115.97 -0.000001 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000002 -0.00 116.10 154. A(H 37,C 36,H 38) 110.86 0.000001 -0.00 110.86 155. A(O 34,C 36,H 38) 109.97 0.000000 -0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000000 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000001 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 -0.000000 0.00 110.87 159. A(O 34,C 36,H 39) 110.07 -0.000001 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 0.000000 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000000 0.00 110.88 162. A(O 35,C 40,H 43) 105.41 -0.000000 0.00 105.41 163. A(H 41,C 40,H 42) 109.57 0.000000 -0.00 109.57 164. A(O 35,C 40,H 42) 110.07 -0.000000 0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000000 -0.00 109.95 166. A(P 29,O 44,C 72) 128.89 0.000019 -0.00 128.89 167. A(P 29,O 45,C 50) 118.34 -0.000012 0.01 118.35 168. A(P 29,O 46,C 61) 118.25 0.000019 -0.01 118.25 169. A(C 52,C 47,H 53) 120.04 0.000001 -0.00 120.04 170. A(C 48,C 47,H 53) 120.02 0.000001 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 -0.000002 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 -0.000000 0.00 119.61 173. A(C 47,C 48,H 54) 120.13 -0.000004 0.00 120.13 174. A(C 47,C 48,C 49) 120.26 0.000005 -0.00 120.26 175. A(C 50,C 49,H 55) 119.42 0.000005 -0.00 119.42 176. A(C 48,C 49,H 55) 121.73 -0.000003 0.00 121.73 177. A(C 48,C 49,C 50) 118.84 -0.000002 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 -0.000003 0.00 121.90 179. A(O 45,C 50,C 51) 119.90 -0.000018 0.00 119.90 180. A(O 45,C 50,C 49) 118.18 0.000021 -0.00 118.18 181. A(C 52,C 51,H 56) 121.51 -0.000000 0.00 121.51 182. A(C 50,C 51,H 56) 119.83 -0.000002 0.00 119.83 183. A(C 50,C 51,C 52) 118.65 0.000002 -0.00 118.65 184. A(C 51,C 52,H 57) 119.35 0.000003 -0.00 119.34 185. A(C 47,C 52,H 57) 120.23 -0.000003 0.00 120.23 186. A(C 47,C 52,C 51) 120.41 -0.000000 0.00 120.41 187. A(C 63,C 58,H 64) 119.91 -0.000000 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 0.000001 -0.00 120.01 189. A(C 59,C 58,C 63) 120.07 -0.000001 -0.00 120.07 190. A(C 60,C 59,H 65) 119.12 -0.000001 0.00 119.12 191. A(C 58,C 59,H 65) 120.69 0.000002 -0.00 120.69 192. A(C 58,C 59,C 60) 120.19 -0.000002 0.00 120.19 193. A(C 61,C 60,H 66) 120.48 -0.000003 0.00 120.48 194. A(C 59,C 60,H 66) 120.83 0.000001 -0.00 120.83 195. A(C 59,C 60,C 61) 118.69 0.000003 -0.00 118.69 196. A(C 60,C 61,C 62) 122.18 -0.000001 -0.00 122.18 197. A(O 46,C 61,C 62) 119.43 0.000012 -0.00 119.43 198. A(O 46,C 61,C 60) 118.37 -0.000011 0.00 118.38 199. A(C 63,C 62,H 67) 121.43 -0.000001 -0.00 121.43 200. A(C 61,C 62,H 67) 120.06 0.000002 -0.00 120.06 201. A(C 61,C 62,C 63) 118.51 -0.000002 0.00 118.51 202. A(C 62,C 63,H 68) 119.46 -0.000000 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 -0.000001 0.00 120.19 204. A(C 58,C 63,C 62) 120.35 0.000002 -0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000003 -0.00 120.04 206. A(C 70,C 69,H 75) 120.12 0.000001 -0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000003 0.00 119.84 208. A(C 69,C 70,C 71) 120.24 0.000001 -0.00 120.24 209. A(C 71,C 70,H 76) 119.55 -0.000002 0.00 119.56 210. A(C 69,C 70,H 76) 120.21 0.000000 -0.00 120.21 211. A(C 70,C 71,C 72) 118.88 0.000003 -0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000002 0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000002 0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000004 0.00 121.99 215. A(O 44,C 72,C 73) 122.19 0.000007 -0.00 122.19 216. A(O 44,C 72,C 71) 115.81 -0.000003 0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000001 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000000 0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000001 -0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000002 -0.00 120.68 221. A(C 73,C 74,H 79) 119.22 -0.000000 -0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000002 0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.65 -0.000006 0.02 -6.64 224. D(Au 28,C 1,C 0,C 13) 179.72 0.000035 -0.04 179.68 225. D(C 4,C 1,C 0,C 13) 1.14 -0.000005 -0.04 1.09 226. D(C 4,C 1,C 0,C 9) 174.76 -0.000047 0.02 174.78 227. D(C 5,C 4,C 1,Au 28) 30.88 0.000017 -0.04 30.84 0.28 228. D(H 21,C 4,C 1,Au 28) 177.79 0.000018 -0.08 177.71 229. D(C 5,C 4,C 1,C 0) -150.43 0.000056 -0.04 -150.48 0.34 230. D(H 21,C 4,C 1,C 0) -3.53 0.000057 -0.08 -3.61 231. D(H 6,C 5,C 4,C 1) 83.28 -0.000013 -0.01 83.27 232. D(H 7,C 5,C 4,H 21) 177.53 -0.000016 0.02 177.56 233. D(H 7,C 5,C 4,C 1) -33.95 -0.000019 -0.01 -33.96 234. D(H 6,C 5,C 4,H 21) -65.24 -0.000011 0.03 -65.21 235. D(C 18,C 5,C 4,C 1) -154.85 -0.000027 -0.01 -154.86 236. D(H 10,C 9,C 0,C 13) 58.08 -0.000025 0.06 58.13 237. D(H 10,C 9,C 0,C 1) -116.29 0.000014 0.00 -116.29 238. D(H 11,C 9,C 0,C 13) -58.18 0.000029 0.02 -58.16 239. D(H 11,C 9,C 0,C 1) 127.45 0.000067 -0.04 127.41 240. D(H 12,C 9,C 0,C 1) 4.66 -0.000014 0.01 4.67 241. D(H 16,C 13,C 0,C 1) 92.11 -0.000016 0.21 92.32 242. D(H 14,C 13,C 0,C 9) 157.12 0.000008 0.15 157.27 243. D(H 15,C 13,C 0,C 9) 34.68 0.000014 0.14 34.82 244. D(H 14,C 13,C 0,C 1) -28.78 -0.000022 0.20 -28.58 245. D(H 15,C 13,C 0,C 1) -151.23 -0.000017 0.19 -151.04 246. D(H 20,C 17,C 3,C 22) 139.22 0.000029 -0.04 139.18 247. D(C 18,C 17,C 3,C 22) -101.84 0.000041 -0.05 -101.90 248. D(C 18,C 17,C 3,H 24) 97.83 0.000028 -0.01 97.82 249. D(H 19,C 17,C 3,H 24) -139.84 0.000003 -0.00 -139.84 250. D(H 19,C 17,C 3,C 22) 20.48 0.000015 -0.04 20.44 251. D(C 17,C 18,C 5,H 6) 173.43 -0.000015 0.02 173.45 252. D(C 17,C 18,C 5,H 7) -68.24 -0.000015 0.02 -68.21 253. D(C 17,C 18,C 5,C 4) 53.62 -0.000017 0.03 53.65 254. D(C 30,C 18,C 5,H 7) 51.38 -0.000001 0.02 51.40 255. D(C 30,C 18,C 17,H 20) -27.94 -0.000002 -0.01 -27.95 256. D(C 30,C 18,C 5,C 4) 173.24 -0.000003 0.02 173.26 257. D(C 30,C 18,C 17,C 3) -146.28 0.000011 -0.00 -146.28 258. D(C 30,C 18,C 17,H 19) 90.78 0.000015 -0.01 90.77 259. D(C 5,C 18,C 17,H 20) 92.56 0.000016 -0.01 92.55 260. D(C 5,C 18,C 17,H 19) -148.72 0.000033 -0.01 -148.73 261. D(C 5,C 18,C 17,C 3) -25.78 0.000029 -0.01 -25.78 262. D(C 30,C 18,C 5,H 6) -66.96 -0.000001 0.02 -66.94 263. D(H 27,C 22,C 3,H 24) 172.30 0.000029 -0.03 172.27 264. D(H 27,C 22,C 3,C 17) 12.56 0.000016 0.01 12.57 265. D(C 23,C 22,C 3,H 24) -12.76 0.000042 -0.03 -12.79 266. D(C 23,C 22,C 3,C 17) -172.51 0.000030 0.02 -172.49 267. D(H 26,C 23,C 22,H 27) 2.39 -0.000010 0.01 2.40 268. D(H 26,C 23,C 22,C 3) -172.52 -0.000023 0.01 -172.51 269. D(C 2,C 23,C 22,H 27) 177.74 0.000028 -0.01 177.73 270. D(C 2,C 23,C 22,C 3) 2.83 0.000015 -0.02 2.82 271. D(H 26,C 23,C 2,H 25) -176.49 0.000002 0.01 -176.48 272. D(H 26,C 23,C 2,H 8) 0.16 -0.000055 0.07 0.23 273. D(C 22,C 23,C 2,H 25) 8.27 -0.000037 0.04 8.31 274. D(C 22,C 23,C 2,H 8) -175.07 -0.000093 0.10 -174.98 275. D(P 29,Au 28,C 1,C 4) 29.19 -0.000007 0.22 29.41 276. D(P 29,Au 28,C 1,C 0) -149.40 -0.000047 0.22 -149.18 277. D(O 46,P 29,Au 28,C 1) -70.43 -0.000004 -0.14 -70.57 278. D(O 45,P 29,Au 28,C 1) 45.71 -0.000032 -0.14 45.56 279. D(O 44,P 29,Au 28,C 1) 164.91 -0.000014 -0.15 164.76 280. D(O 34,C 30,C 18,C 17) -70.22 0.000003 -0.03 -70.25 281. D(O 34,C 30,C 18,C 5) 172.80 -0.000001 -0.02 172.78 282. D(O 32,C 30,C 18,C 31) -131.05 -0.000004 -0.03 -131.08 283. D(O 32,C 30,C 18,C 17) 107.08 0.000005 -0.03 107.05 284. D(O 32,C 30,C 18,C 5) -9.91 0.000001 -0.02 -9.93 285. D(O 33,C 31,C 18,C 5) 103.98 -0.000012 0.02 104.00 286. D(O 35,C 31,C 18,C 17) 171.02 0.000011 0.02 171.05 287. D(O 35,C 31,C 18,C 5) -73.06 -0.000007 0.02 -73.04 288. D(O 33,C 31,C 18,C 30) -133.55 0.000004 0.02 -133.53 289. D(O 33,C 31,C 18,C 17) -11.94 0.000006 0.03 -11.91 290. D(C 36,O 34,C 30,C 18) 178.53 0.000000 -0.00 178.53 291. D(C 36,O 34,C 30,O 32) 1.22 -0.000002 0.00 1.22 292. D(C 40,O 35,C 31,O 33) 1.28 0.000003 0.00 1.28 293. D(C 40,O 35,C 31,C 18) 178.33 -0.000002 0.01 178.34 294. D(H 39,C 36,O 34,C 30) -60.20 -0.000000 0.01 -60.19 295. D(H 38,C 36,O 34,C 30) 60.56 -0.000000 0.01 60.56 296. D(H 37,C 36,O 34,C 30) -179.86 0.000001 0.01 -179.85 297. D(H 43,C 40,O 35,C 31) -179.70 0.000000 -0.01 -179.71 298. D(H 42,C 40,O 35,C 31) -60.06 0.000000 -0.01 -60.07 299. D(H 41,C 40,O 35,C 31) 60.73 0.000000 -0.01 60.73 300. D(C 72,O 44,P 29,O 46) 31.88 -0.000011 0.02 31.89 301. D(C 72,O 44,P 29,O 45) -72.93 0.000016 0.01 -72.92 302. D(C 72,O 44,P 29,Au 28) 160.96 -0.000006 0.02 160.99 303. D(C 50,O 45,P 29,O 46) 91.70 -0.000009 0.03 91.74 304. D(C 50,O 45,P 29,O 44) -158.76 -0.000003 0.03 -158.73 305. D(C 50,O 45,P 29,Au 28) -32.63 0.000000 0.03 -32.59 306. D(C 61,O 46,P 29,O 45) -160.13 0.000002 -0.04 -160.16 307. D(C 61,O 46,P 29,O 44) 93.52 -0.000000 -0.04 93.48 308. D(C 61,O 46,P 29,Au 28) -35.69 0.000002 -0.04 -35.73 309. D(H 54,C 48,C 47,H 53) -0.00 0.000000 -0.00 -0.00 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000001 -0.00 178.99 311. D(C 49,C 48,C 47,H 53) -179.36 -0.000001 0.00 -179.35 312. D(C 49,C 48,C 47,C 52) -0.36 -0.000002 0.00 -0.36 313. D(H 55,C 49,C 48,H 54) -0.31 -0.000001 -0.01 -0.32 314. D(H 55,C 49,C 48,C 47) 179.04 0.000000 -0.01 179.03 315. D(C 50,C 49,C 48,H 54) -179.35 -0.000000 -0.00 -179.35 316. D(C 50,C 49,C 48,C 47) 0.00 0.000001 -0.00 -0.00 317. D(C 51,C 50,C 49,H 55) -178.68 0.000003 0.01 -178.67 318. D(C 51,C 50,C 49,C 48) 0.39 0.000002 0.00 0.39 319. D(O 45,C 50,C 49,H 55) -0.32 0.000003 0.00 -0.31 320. D(O 45,C 50,C 49,C 48) 178.74 0.000003 -0.00 178.74 321. D(C 51,C 50,O 45,P 29) -78.38 0.000020 -0.00 -78.38 322. D(C 49,C 50,O 45,P 29) 103.23 0.000019 0.00 103.23 323. D(H 56,C 51,C 50,C 49) 178.34 -0.000001 0.00 178.34 324. D(H 56,C 51,C 50,O 45) 0.00 -0.000003 0.00 0.01 325. D(C 52,C 51,C 50,C 49) -0.40 -0.000004 0.00 -0.40 326. D(C 52,C 51,C 50,O 45) -178.74 -0.000005 0.00 -178.73 327. D(H 57,C 52,C 51,H 56) 0.35 -0.000001 -0.00 0.34 328. D(H 57,C 52,C 51,C 50) 179.07 0.000002 -0.00 179.06 329. D(C 47,C 52,C 51,H 56) -178.68 0.000000 -0.00 -178.69 330. D(C 47,C 52,C 51,C 50) 0.04 0.000002 -0.00 0.03 331. D(H 57,C 52,C 47,H 53) 0.31 0.000000 0.00 0.31 332. D(H 57,C 52,C 47,C 48) -178.68 0.000001 0.00 -178.68 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000000 0.00 179.34 334. D(C 51,C 52,C 47,C 48) 0.34 0.000001 0.00 0.34 335. D(H 65,C 59,C 58,H 64) 0.02 0.000001 -0.00 0.02 336. D(H 65,C 59,C 58,C 63) 179.55 0.000000 -0.00 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 0.000000 -0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 0.000000 -0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.38 -0.000001 0.00 -0.38 340. D(H 66,C 60,C 59,C 58) 179.47 -0.000000 0.00 179.47 341. D(C 61,C 60,C 59,H 65) -179.97 -0.000001 0.00 -179.97 342. D(C 61,C 60,C 59,C 58) -0.12 -0.000001 0.00 -0.12 343. D(C 62,C 61,C 60,H 66) -179.04 0.000000 0.00 -179.04 344. D(C 62,C 61,C 60,C 59) 0.55 0.000001 -0.00 0.55 345. D(O 46,C 61,C 60,H 66) -0.04 -0.000002 0.00 -0.03 346. D(O 46,C 61,C 60,C 59) 179.56 -0.000002 0.00 179.56 347. D(C 62,C 61,O 46,P 29) -82.36 -0.000006 0.01 -82.34 348. D(C 60,C 61,O 46,P 29) 98.61 -0.000004 0.01 98.63 349. D(C 63,C 62,C 61,O 46) -179.53 0.000003 -0.00 -179.54 350. D(H 67,C 62,C 61,C 60) 178.64 -0.000002 0.00 178.64 351. D(H 67,C 62,C 61,O 46) -0.35 0.000001 -0.00 -0.35 352. D(C 63,C 62,C 61,C 60) -0.54 0.000000 -0.00 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 0.000001 0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000001 0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.07 0.000002 -0.00 -179.07 356. D(C 58,C 63,C 62,C 61) 0.10 -0.000001 0.00 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000001 -0.00 0.12 358. D(H 68,C 63,C 58,C 59) -179.41 0.000001 -0.00 -179.42 359. D(C 62,C 63,C 58,H 64) 179.84 0.000000 -0.00 179.84 360. D(C 62,C 63,C 58,C 59) 0.31 0.000001 -0.00 0.31 361. D(H 76,C 70,C 69,H 75) 0.06 -0.000000 0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.66 -0.000000 0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000001 -0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000000 0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.15 0.000001 -0.00 0.14 366. D(H 77,C 71,C 70,C 69) -179.85 0.000001 0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.96 -0.000000 -0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 -0.000000 0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.34 -0.000001 -0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.48 0.000000 -0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.47 0.000001 0.00 0.47 372. D(O 44,C 72,C 71,C 70) -179.35 0.000002 0.00 -179.35 373. D(C 73,C 72,O 44,P 29) 38.92 -0.000004 0.02 38.94 374. D(C 71,C 72,O 44,P 29) -142.22 -0.000005 0.02 -142.20 375. D(H 78,C 73,C 72,C 71) -179.01 -0.000000 0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.22 -0.000002 -0.00 -0.22 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000000 0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.47 -0.000002 -0.00 179.47 379. D(H 79,C 74,C 73,H 78) -0.41 0.000000 -0.00 -0.41 380. D(H 79,C 74,C 73,C 72) 179.90 -0.000000 0.00 179.90 381. D(C 69,C 74,C 73,H 78) 179.33 -0.000000 -0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 -0.000000 0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.12 0.000000 -0.00 -0.12 384. D(H 79,C 74,C 69,C 70) 179.61 0.000000 -0.00 179.61 385. D(C 73,C 74,C 69,H 75) -179.86 0.000001 -0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 0.000001 -0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.046 %) Internal coordinates : 0.000 s ( 0.101 %) B/P matrices and projection : 0.040 s (39.325 %) Hessian update/contruction : 0.018 s (17.451 %) Making the step : 0.035 s (34.960 %) Converting the step to Cartesian: 0.003 s ( 3.306 %) Storing new data : 0.000 s ( 0.101 %) Checking convergence : 0.000 s ( 0.227 %) Final printing : 0.005 s ( 4.482 %) Total time : 0.101 s Time for energy+gradient : 1.996 s Time for complete geometry iter : 2.391 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.571598 -0.633203 -3.591839 C -0.361337 -0.640457 -2.237970 C 2.429001 -0.334075 -3.390114 C 1.801766 -1.995158 -1.006242 C -0.195585 -1.903754 -1.587801 C -0.602781 -2.112834 -0.152881 H -1.675189 -2.326874 -0.131635 H -0.443404 -1.206538 0.433007 H 2.567939 0.219566 -4.309640 C -0.868427 0.636149 -4.325604 H -1.873081 0.578740 -4.755553 H -0.185082 0.757694 -5.169685 H -0.812315 1.512736 -3.683536 C -0.668346 -1.853117 -4.467778 H -0.107191 -2.713342 -4.111935 H -0.330854 -1.618595 -5.477199 H -1.719012 -2.149409 -4.549501 C 1.692723 -2.895702 0.205224 C 0.210154 -3.257169 0.454494 H 2.285319 -3.799554 0.080744 H 2.077931 -2.351916 1.068821 H -0.303468 -2.803773 -2.187632 C 2.203264 -2.471868 -2.229865 C 2.480465 -1.677671 -3.386252 H 1.874206 -0.931721 -0.804438 H 2.301766 0.243609 -2.484843 H 2.666530 -2.208403 -4.312223 H 2.236734 -3.552207 -2.345789 Au -0.223788 1.066522 -1.061682 P 0.061704 2.840123 0.362990 C -0.050542 -3.393991 1.945744 C -0.149399 -4.561034 -0.253478 O -0.662412 -2.600440 2.614943 O 0.541175 -5.112728 -1.075163 O 0.542619 -4.486641 2.422817 O -1.358564 -4.976444 0.110876 C 0.399215 -4.715609 3.839551 H 0.941166 -5.633162 4.040766 H -0.653086 -4.823475 4.093780 H 0.824708 -3.883870 4.397103 C -1.831415 -6.185069 -0.520119 H -1.163208 -7.011318 -0.287204 H -1.880252 -6.048781 -1.598411 H -2.819029 -6.358423 -0.107127 O -0.415227 4.243669 -0.196079 O 1.581207 3.137730 0.793978 O -0.618172 2.671848 1.807126 C 4.253478 -0.031680 1.125585 C 4.280354 0.794804 0.007829 C 3.382084 1.846843 -0.105882 C 2.464552 2.054706 0.910553 C 2.424632 1.249861 2.035506 C 3.330044 0.199513 2.136161 H 4.962603 -0.844553 1.215220 H 5.009818 0.627388 -0.774410 H 3.391851 2.514336 -0.958237 H 1.711091 1.459084 2.822135 H 3.318884 -0.428047 3.018671 C -4.240255 0.646850 2.077706 C -3.050018 -0.013553 2.354593 C -1.840524 0.660037 2.262542 C -1.848900 1.991904 1.889307 C -3.020546 2.672883 1.617201 C -4.224150 1.986164 1.713535 H -5.182123 0.119388 2.153110 H -3.051488 -1.055717 2.646488 H -0.907515 0.157808 2.484323 H -2.988635 3.721584 1.349128 H -5.151109 2.505008 1.506562 C -1.405732 7.761128 1.779655 C -2.125261 7.333591 0.671968 C -1.782036 6.153854 0.029074 C -0.714665 5.416644 0.510341 C 0.024314 5.826353 1.605536 C -0.335563 7.008213 2.240046 H -1.675777 8.681443 2.280330 H -2.957866 7.919132 0.304391 H -2.325352 5.800414 -0.837386 H 0.864662 5.243887 1.956303 H 0.232320 7.340672 3.099367 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.080164 -1.196580 -6.787593 1 C 6.0000 0 12.011 -0.682827 -1.210289 -4.229151 2 C 6.0000 0 12.011 4.590146 -0.631311 -6.406387 3 C 6.0000 0 12.011 3.404844 -3.770302 -1.901521 4 C 6.0000 0 12.011 -0.369601 -3.597574 -3.000510 5 C 6.0000 0 12.011 -1.139092 -3.992677 -0.288904 6 H 1.0000 0 1.008 -3.165648 -4.397154 -0.248754 7 H 1.0000 0 1.008 -0.837912 -2.280026 0.818265 8 H 1.0000 0 1.008 4.852701 0.414919 -8.144039 9 C 6.0000 0 12.011 -1.641089 1.202147 -8.174206 10 H 1.0000 0 1.008 -3.539610 1.093661 -8.986693 11 H 1.0000 0 1.008 -0.349753 1.431834 -9.769289 12 H 1.0000 0 1.008 -1.535053 2.858656 -6.960874 13 C 6.0000 0 12.011 -1.262992 -3.501884 -8.442876 14 H 1.0000 0 1.008 -0.202562 -5.127473 -7.770431 15 H 1.0000 0 1.008 -0.625223 -3.058701 -10.350407 16 H 1.0000 0 1.008 -3.248462 -4.061795 -8.597311 17 C 6.0000 0 12.011 3.198782 -5.472083 0.387818 18 C 6.0000 0 12.011 0.397134 -6.155157 0.858870 19 H 1.0000 0 1.008 4.318626 -7.180117 0.152584 20 H 1.0000 0 1.008 3.926720 -4.444476 2.019779 21 H 1.0000 0 1.008 -0.573472 -5.298364 -4.134026 22 C 6.0000 0 12.011 4.163566 -4.671153 -4.213834 23 C 6.0000 0 12.011 4.687399 -3.170339 -6.399089 24 H 1.0000 0 1.008 3.541737 -1.760698 -1.520168 25 H 1.0000 0 1.008 4.349707 0.460354 -4.695673 26 H 1.0000 0 1.008 5.039011 -4.173277 -8.148921 27 H 1.0000 0 1.008 4.226814 -6.712699 -4.432898 28 Au 79.0000 0 196.966 -0.422898 2.015434 -2.006288 29 P 15.0000 0 30.974 0.116604 5.367056 0.685951 30 C 6.0000 0 12.011 -0.095510 -6.413714 3.676922 31 C 6.0000 0 12.011 -0.282324 -8.619106 -0.479005 32 O 8.0000 0 15.999 -1.251777 -4.914120 4.941526 33 O 8.0000 0 15.999 1.022672 -9.661656 -2.031764 34 O 8.0000 0 15.999 1.025402 -8.478523 4.578460 35 O 8.0000 0 15.999 -2.567313 -9.404116 0.209525 36 C 6.0000 0 12.011 0.754407 -8.911210 7.255700 37 H 1.0000 0 1.008 1.778546 -10.645134 7.635942 38 H 1.0000 0 1.008 -1.234154 -9.115046 7.736123 39 H 1.0000 0 1.008 1.558471 -7.339451 8.309320 40 C 6.0000 0 12.011 -3.460873 -11.688086 -0.982883 41 H 1.0000 0 1.008 -2.198145 -13.249471 -0.542736 42 H 1.0000 0 1.008 -3.553161 -11.430540 -3.020558 43 H 1.0000 0 1.008 -5.327193 -12.015678 -0.202441 44 O 8.0000 0 15.999 -0.784666 8.019372 -0.370536 45 O 8.0000 0 15.999 2.988049 5.929450 1.500401 46 O 8.0000 0 15.999 -1.168176 5.049062 3.414973 47 C 6.0000 0 12.011 8.037908 -0.059867 2.127048 48 C 6.0000 0 12.011 8.088696 1.501962 0.014795 49 C 6.0000 0 12.011 6.391213 3.490027 -0.200087 50 C 6.0000 0 12.011 4.657328 3.882831 1.720695 51 C 6.0000 0 12.011 4.581891 2.361895 3.846549 52 C 6.0000 0 12.011 6.292872 0.377024 4.036760 53 H 1.0000 0 1.008 9.377960 -1.595975 2.296434 54 H 1.0000 0 1.008 9.467184 1.185591 -1.463422 55 H 1.0000 0 1.008 6.409670 4.751406 -1.810806 56 H 1.0000 0 1.008 3.233494 2.757270 5.333061 57 H 1.0000 0 1.008 6.271783 -0.808892 5.704461 58 C 6.0000 0 12.011 -8.012920 1.222370 3.926295 59 C 6.0000 0 12.011 -5.763699 -0.025611 4.449536 60 C 6.0000 0 12.011 -3.478086 1.247290 4.275585 61 C 6.0000 0 12.011 -3.493915 3.764152 3.570272 62 C 6.0000 0 12.011 -5.708004 5.051017 3.056068 63 C 6.0000 0 12.011 -7.982487 3.753306 3.238112 64 H 1.0000 0 1.008 -9.792793 0.225610 4.068789 65 H 1.0000 0 1.008 -5.766477 -1.995016 5.001137 66 H 1.0000 0 1.008 -1.714955 0.298215 4.694691 67 H 1.0000 0 1.008 -5.647701 7.032775 2.549483 68 H 1.0000 0 1.008 -9.734185 4.733778 2.846990 69 C 6.0000 0 12.011 -2.656449 14.666407 3.363061 70 C 6.0000 0 12.011 -4.016162 13.858478 1.269835 71 C 6.0000 0 12.011 -3.367560 11.629099 0.054942 72 C 6.0000 0 12.011 -1.350521 10.235974 0.964404 73 C 6.0000 0 12.011 0.045947 11.010211 3.034023 74 C 6.0000 0 12.011 -0.634121 13.243604 4.233074 75 H 1.0000 0 1.008 -3.166760 16.405550 4.309200 76 H 1.0000 0 1.008 -5.589556 14.964991 0.575215 77 H 1.0000 0 1.008 -4.394279 10.961194 -1.582429 78 H 1.0000 0 1.008 1.633974 9.909511 3.696878 79 H 1.0000 0 1.008 0.439021 13.871859 5.856954 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370118577119 0.00000000 0.00000000 C 1 2 0 3.022212131010 77.42032312 0.00000000 C 2 1 3 2.833969099891 123.30809138 319.46499096 C 2 1 3 1.430423825806 118.13800271 267.02028736 C 5 2 1 1.506160491569 121.62111004 209.52413870 H 6 5 2 1.093765017425 108.10421818 83.26786572 H 6 5 2 1.090888738931 110.90661731 326.03776972 H 3 1 2 1.082289731852 96.97160868 208.79599177 C 1 2 3 1.495918167102 121.30791940 267.76043824 H 10 1 2 1.094295317055 109.29169645 243.70948209 H 10 1 2 1.092797925809 110.43664166 127.41398722 H 10 1 2 1.088027540349 112.57848912 4.66822277 C 1 2 3 1.504931594343 125.50093070 94.07265001 H 14 1 2 1.086971003728 114.69458278 331.41829773 H 14 1 2 1.089877979994 110.16600525 208.96419848 H 14 1 2 1.094699239820 108.93855270 92.31847508 C 4 2 1 1.513446010279 125.26444393 226.92572717 C 6 5 2 1.529467659541 109.78528067 205.13529905 H 18 4 2 1.087940834981 111.31603111 136.66863798 H 18 4 2 1.090819591180 108.15902153 255.41236621 H 5 2 1 1.086954746585 117.96582089 356.39463670 C 4 2 1 1.373210642395 90.10467779 357.29272814 C 3 1 2 1.344586627966 86.51939344 88.39859598 H 4 2 1 1.084836630431 70.31955028 118.36156125 H 3 1 2 1.081398358129 89.53779592 325.89142233 H 24 3 1 1.083383168173 119.58021888 96.27961225 H 23 4 2 1.087056658759 116.68146644 239.65566390 Au 2 1 3 2.077583024739 124.42148641 85.60267294 P 29 2 1 2.292783646728 174.63668323 210.82246543 C 19 6 5 1.520035015888 111.45581905 173.25938632 C 19 6 5 1.526620602600 109.24895016 294.69690371 O 31 19 6 1.204963249255 124.93605416 350.07394001 O 32 19 6 1.206824179626 124.84945689 103.99827949 O 31 19 6 1.331661719490 110.42202975 172.78136400 O 32 19 6 1.329435044898 110.73175885 286.95623805 C 35 31 19 1.442264661683 115.96902687 178.52718099 H 37 35 31 1.084482351403 105.47911927 180.15088231 H 37 35 31 1.087936207557 109.96564175 60.56283142 H 37 35 31 1.087978496212 110.06848847 299.80512033 C 36 32 19 1.443092874453 116.09671596 178.33930119 H 41 36 32 1.087859766991 109.95195184 60.72677415 H 41 36 32 1.087966658487 110.06931901 299.93218765 H 41 36 32 1.084433001534 105.41293028 180.29333649 O 30 29 2 1.584285541990 115.37568485 164.76049083 O 30 29 2 1.607237042399 115.31417334 45.56300843 O 30 29 2 1.605016500461 115.16591225 289.42491028 C 21 18 4 3.181150614714 128.26002792 332.52874433 C 48 21 18 1.390387854749 115.62198271 31.89866010 C 49 48 21 1.388021487108 120.25773129 81.94564521 C 50 49 48 1.384994809091 118.83970441 0.00000000 C 51 50 49 1.383794840497 121.89978276 0.38792508 C 48 21 18 1.388324009531 71.31082935 146.86279395 H 48 21 18 1.082430280651 84.36289020 271.21979044 H 49 48 21 1.082609589016 120.13047909 261.29307156 H 50 49 48 1.082660205429 121.73234107 179.03290104 H 52 51 50 1.082450505039 119.82648217 178.33793013 H 53 48 21 1.082949218763 120.23432056 71.93266812 C 47 30 29 4.158523085521 118.59071023 324.65159443 C 59 47 30 1.389050707987 59.87737904 98.05313815 C 60 59 47 1.387470463460 120.19317713 359.88904016 C 61 60 59 1.383200052493 118.69105656 359.87672238 C 62 61 60 1.382218305803 122.18403469 0.55244583 C 59 47 30 1.388034644363 60.19593484 277.86704704 H 59 47 30 1.082135801302 179.73181138 163.61690255 H 60 59 47 1.082270976641 120.69142426 179.73523098 H 61 60 59 1.082555350936 120.82939755 179.46558559 H 63 62 61 1.082892333979 120.05760601 178.64132813 H 64 59 47 1.082260802968 120.18656919 180.39721859 C 45 30 29 4.154172244294 130.84977832 159.58653879 C 70 45 30 1.388338235332 58.89312471 219.09179776 C 71 70 45 1.386684876823 120.23920124 0.23976567 C 72 71 70 1.383610192270 118.88018607 359.97165958 C 73 72 71 1.383258026636 121.98576870 359.51587885 C 70 45 30 1.387120705282 60.94190052 39.17864213 H 70 45 30 1.081933017844 179.00001500 209.95104157 H 71 70 45 1.082220387967 120.20535683 180.24911397 H 72 71 70 1.082065159435 121.65809247 180.15402945 H 74 73 72 1.080966378678 120.83936938 180.98729061 H 75 70 45 1.082335688458 120.10473392 179.69541985 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589148881753 0.00000000 0.00000000 C 1 2 0 5.711153246224 77.42032312 0.00000000 C 2 1 3 5.355425470788 123.30809138 319.46499096 C 2 1 3 2.703109286210 118.13800271 267.02028736 C 5 2 1 2.846230842798 121.62111004 209.52413870 H 6 5 2 2.066916337797 108.10421818 83.26786572 H 6 5 2 2.061480959159 110.90661731 326.03776972 H 3 1 2 2.045231190755 96.97160868 208.79599177 C 1 2 3 2.826875654581 121.30791940 267.76043824 H 10 1 2 2.067918458866 109.29169645 243.70948209 H 10 1 2 2.065088799495 110.43664166 127.41398722 H 10 1 2 2.056074077423 112.57848912 4.66822277 C 1 2 3 2.843908563593 125.50093070 94.07265001 H 14 1 2 2.054077512560 114.69458278 331.41829773 H 14 1 2 2.059570901579 110.16600525 208.96419848 H 14 1 2 2.068681762272 108.93855270 92.31847508 C 4 2 1 2.859998477902 125.26444393 226.92572717 C 6 5 2 2.890275007223 109.78528067 205.13529905 H 18 4 2 2.055910228024 111.31603111 136.66863798 H 18 4 2 2.061350288846 108.15902153 255.41236621 H 5 2 1 2.054046791011 117.96582089 356.39463670 C 4 2 1 2.594992038313 90.10467779 357.29272814 C 3 1 2 2.540900490189 86.51939344 88.39859598 H 4 2 1 2.050044131560 70.31955028 118.36156125 H 3 1 2 2.043546738536 89.53779592 325.89142233 H 24 3 1 2.047297485947 119.58021888 96.27961225 H 23 4 2 2.054239377110 116.68146644 239.65566390 Au 2 1 3 3.926062937241 124.42148641 85.60267294 P 29 2 1 4.332733176649 174.63668323 210.82246543 C 19 6 5 2.872449893999 111.45581905 173.25938632 C 19 6 5 2.884894849315 109.24895016 294.69690371 O 31 19 6 2.277050542532 124.93605416 350.07394001 O 32 19 6 2.280567191288 124.84945689 103.99827949 O 31 19 6 2.516475952863 110.42202975 172.78136400 O 32 19 6 2.512268147694 110.73175885 286.95623805 C 35 31 19 2.725485223213 115.96902687 178.52718099 H 37 35 31 2.049374641223 105.47911927 180.15088231 H 37 35 31 2.055901483459 109.96564175 60.56283142 H 37 35 31 2.055981397436 110.06848847 299.80512033 C 36 32 19 2.727050318530 116.09671596 178.33930119 H 41 36 32 2.055757031725 109.95195184 60.72677415 H 41 36 32 2.055959027377 110.06931901 299.93218765 H 41 36 32 2.049281383485 105.41293028 180.29333649 O 30 29 2 2.993865792293 115.37568485 164.76049083 O 30 29 2 3.037237842428 115.31417334 45.56300843 O 30 29 2 3.033041626296 115.16591225 289.42491028 C 21 18 4 6.011503452565 128.26002792 332.52874433 C 48 21 18 2.627452265405 115.62198271 31.89866010 C 49 48 21 2.622980478632 120.25773129 81.94564521 C 50 49 48 2.617260886085 118.83970441 0.00000000 C 51 50 49 2.614993274072 121.89978276 0.38792508 C 48 21 18 2.623552163161 71.31082935 146.86279395 H 48 21 18 2.045496789493 84.36289020 271.21979044 H 49 48 21 2.045835633198 120.13047909 261.29307156 H 50 49 48 2.045931284356 121.73234107 179.03290104 H 52 51 50 2.045535008048 119.82648217 178.33793013 H 53 48 21 2.046477440407 120.23432056 71.93266812 C 47 30 29 7.858469753224 118.59071023 324.65159443 C 59 47 30 2.624925424224 59.87737904 98.05313815 C 60 59 47 2.621939194845 120.19317713 359.88904016 C 61 60 59 2.613869287637 118.69105656 359.87672238 C 62 61 60 2.612014055260 122.18403469 0.55244583 C 59 47 30 2.623005342240 60.19593484 277.86704704 H 59 47 30 2.044940304173 179.73181138 163.61690255 H 60 59 47 2.045195748544 120.69142426 179.73523098 H 61 60 59 2.045733138081 120.82939755 179.46558559 H 63 62 61 2.046369943743 120.05760601 178.64132813 H 64 59 47 2.045176523087 120.18656919 180.39721859 C 45 30 29 7.850247854853 130.84977832 159.58653879 C 70 45 30 2.623579046029 58.89312471 219.09179776 C 71 70 45 2.620454651247 120.23920124 0.23976567 C 72 71 70 2.614644339492 118.88018607 359.97165958 C 73 72 71 2.613978842891 121.98576870 359.51587885 C 70 45 30 2.621278247675 60.94190052 39.17864213 H 70 45 30 2.044557098973 179.00001500 209.95104157 H 71 70 45 2.045100149803 120.20535683 180.24911397 H 72 71 70 2.044806810391 121.65809247 180.15402945 H 74 73 72 2.042730415678 120.83936938 180.98729061 H 75 70 45 2.045318036155 120.10473392 179.69541985 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 > optts.lastext ... done External program completed successfully in 1.934 sec ------------------------------------------------------------------------------ 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 .... (2022 redundants) done Validating the new internal coordinates .... (2022 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 .... 80 Number of internal coordinates .... 386 Current Energy .... -2321.430583853 Eh Current gradient norm .... 0.000219054 Eh/bohr Maximum allowed component of the step .... 0.100 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... (DQ * DQ)^2 = 0.00000002598757 Bofill update is skipped done Diagonalizing the Hessian .... done Dimension of the hessian .... 386 Lowest eigenvalues of the Hessian: -0.045453067 -0.000021291 0.000700108 0.000858712 0.001307039 WARNING! Eigenvalue 2 too small, replaced by -0.000100000 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04545307 and components: 1. -0.02302984 2. 0.14802279 3. 0.04780996 4. -0.00832329 5. -0.00215122 6. -0.00772020 7. 0.03765073 8. -0.00195788 9. -0.00421559 10. 0.00018147 11. 0.00330145 12. 0.02779168 13. -0.00250628 14. 0.00372761 15. -0.00212012 16. 0.04950523 17. -0.04845641 18. -0.03275993 19. -0.00111381 20. -0.00116604 21. -0.00122864 22. 0.15435731 23. -0.16070511 24. 0.09528961 25. -0.00566886 26. -0.00587914 27. -0.00611141 28. -0.00145119 29. -0.00936998 30. 0.00620001 31. -0.00157970 32. -0.00066904 33. -0.00102668 34. 0.00193614 35. 0.00021672 36. -0.00386390 37. 0.00014216 38. 0.00000727 39. 0.00003893 40. -0.00000465 41. 0.00029358 42. 0.00006756 43. -0.00015019 44. -0.00017787 45. -0.00317724 46. -0.00077892 47. -0.00500118 48. -0.00045961 49. 0.00069852 50. 0.00147529 51. 0.00446535 52. -0.00026951 53. 0.00017897 54. 0.00002075 55. -0.00007718 56. -0.00006013 57. 0.00003957 58. 0.02709491 59. 0.00013289 60. -0.00025066 61. -0.02901601 62. -0.00004748 63. -0.00000676 64. -0.00197680 65. 0.00286654 66. -0.00006970 67. -0.00017290 68. 0.00033507 69. 0.00000090 70. -0.00080406 71. 0.00589818 72. -0.00112710 73. -0.00009281 74. -0.00003001 75. 0.00041480 76. 0.00052553 77. -0.00027970 78. 0.00250985 79. -0.00039552 80. 0.00083364 81. 0.00056067 82. -0.00543528 83. 0.00200072 84. -0.00002123 85. -0.00001012 86. 0.00047413 87. -0.00007786 88. -0.00483203 89. -0.00527086 90. -0.01538563 91. -0.02727576 92. -0.05188332 93. 0.08310873 94. -0.02128971 95. -0.00667756 96. -0.02453933 97. -0.08876504 98. -0.00823215 99. -0.00980189 100. -0.07887423 101. -0.03325151 102. -0.04377588 103. 0.07801671 104. 0.04283610 105. 0.00276151 106. -0.10719109 107. 0.00598745 108. -0.01927939 109. -0.02494608 110. -0.00614072 111. 0.00796397 112. -0.00051372 113. -0.00861438 114. 0.02882937 115. -0.01369938 116. -0.00473478 117. 0.00854056 118. -0.00616858 119. -0.00537516 120. 0.02237603 121. 0.01636735 122. 0.01524104 123. 0.00047090 124. 0.00444230 125. -0.06934693 126. 0.03409789 127. -0.01035322 128. 0.01603828 129. -0.11943568 130. 0.05859080 131. 0.04086782 132. 0.01241224 133. 0.03827401 134. -0.01593886 135. -0.02657874 136. 0.05000547 137. 0.02235015 138. -0.08031417 139. 0.00108598 140. 0.01187462 141. -0.00190508 142. 0.02442946 143. 0.00761260 144. -0.03489900 145. -0.00581437 146. 0.00013491 147. -0.00067310 148. 0.00069782 149. 0.00311206 150. 0.00255783 151. -0.00557178 152. 0.00062206 153. 0.00123320 154. -0.00024367 155. -0.00003041 156. 0.00001658 157. -0.00001200 158. 0.00010574 159. 0.00016689 160. -0.00013377 161. -0.00014045 162. -0.00031884 163. 0.00086836 164. -0.00026609 165. -0.00006539 166. 0.01001350 167. -0.01718392 168. -0.00720876 169. -0.00065004 170. 0.00084142 171. -0.00016379 172. -0.00032539 173. 0.00008383 174. 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0.00086931 295. 0.00094175 296. 0.00064624 297. 0.00050179 298. 0.00001881 299. 0.00088556 300. 0.00392978 301. -0.01119277 302. 0.03077545 303. 0.00628324 304. 0.00993425 305. -0.01301061 306. -0.00300133 307. -0.01501003 308. -0.02448902 309. 0.00068197 310. 0.00262479 311. -0.00115068 312. 0.00079214 313. 0.00862235 314. 0.01044803 315. 0.00034459 316. 0.00217027 317. -0.01266544 318. -0.00462746 319. -0.00464033 320. 0.00339765 321. -0.03822394 322. -0.04610740 323. 0.00420498 324. -0.00403993 325. 0.00398022 326. -0.00426470 327. 0.00065272 328. 0.00087552 329. -0.00110598 330. -0.00088318 331. -0.00127374 332. -0.00323071 333. 0.00051095 334. -0.00144602 335. 0.00143062 336. 0.00161975 337. 0.00004033 338. 0.00022946 339. -0.00221259 340. -0.00083805 341. -0.00232280 342. -0.00094826 343. 0.00073784 344. 0.00087898 345. 0.00280457 346. 0.00294570 347. 0.00064546 348. -0.00138051 349. -0.00214109 350. -0.00028410 351. -0.00236464 352. -0.00006054 353. 0.00003699 354. -0.00018009 355. -0.00047005 356. -0.00068713 357. 0.00028042 358. 0.00009244 359. 0.00079113 360. 0.00060314 361. -0.00094591 362. 0.00018318 363. -0.00252289 364. -0.00139380 365. 0.00072116 366. 0.00228795 367. -0.00162123 368. -0.00005443 369. -0.00081540 370. 0.00147645 371. 0.00366532 372. 0.00595717 373. -0.00340479 374. -0.00788663 375. 0.00096196 376. -0.00379068 377. -0.00140280 378. -0.00615544 379. -0.00077903 380. 0.00158230 381. -0.00245080 382. -0.00008947 383. 0.00091356 384. -0.00021796 385. 0.00260090 386. 0.00146938 Lambda that maximizes along the TS mode: 0.00000002 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000016 step = -0.05009984 In cycle 2: lambdaN = -0.00000011 step = -0.00000005 In cycle 3: lambdaN = -0.00000011 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0501 fct2 99990.0501 fct3 0.0000 lambda1 -0.0501 lambda2 -99990.0501 Using lambda anyway Hessian diagonal increased by 0.0003 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.04515307 and components: 1. -0.02302984 2. 0.14802279 3. 0.04780996 4. -0.00832329 5. -0.00215122 6. -0.00772020 7. 0.03765073 8. -0.00195788 9. -0.00421559 10. 0.00018147 11. 0.00330145 12. 0.02779168 13. -0.00250628 14. 0.00372761 15. -0.00212012 16. 0.04950523 17. -0.04845641 18. -0.03275993 19. -0.00111381 20. -0.00116604 21. -0.00122864 22. 0.15435731 23. -0.16070511 24. 0.09528961 25. -0.00566886 26. -0.00587914 27. -0.00611141 28. -0.00145119 29. -0.00936998 30. 0.00620001 31. -0.00157970 32. -0.00066904 33. -0.00102668 34. 0.00193614 35. 0.00021672 36. -0.00386390 37. 0.00014216 38. 0.00000727 39. 0.00003893 40. -0.00000465 41. 0.00029358 42. 0.00006756 43. -0.00015019 44. -0.00017787 45. -0.00317724 46. -0.00077892 47. -0.00500118 48. -0.00045961 49. 0.00069852 50. 0.00147529 51. 0.00446535 52. -0.00026951 53. 0.00017897 54. 0.00002075 55. -0.00007718 56. -0.00006013 57. 0.00003957 58. 0.02709491 59. 0.00013289 60. -0.00025066 61. -0.02901601 62. -0.00004748 63. -0.00000676 64. -0.00197680 65. 0.00286654 66. -0.00006970 67. -0.00017290 68. 0.00033507 69. 0.00000090 70. -0.00080406 71. 0.00589818 72. -0.00112710 73. -0.00009281 74. -0.00003001 75. 0.00041480 76. 0.00052553 77. -0.00027970 78. 0.00250985 79. -0.00039552 80. 0.00083364 81. 0.00056067 82. -0.00543528 83. 0.00200072 84. -0.00002123 85. -0.00001012 86. 0.00047413 87. -0.00007786 88. -0.00483203 89. -0.00527086 90. -0.01538563 91. -0.02727576 92. -0.05188332 93. 0.08310873 94. -0.02128971 95. -0.00667756 96. -0.02453933 97. -0.08876504 98. -0.00823215 99. -0.00980189 100. -0.07887423 101. -0.03325151 102. -0.04377588 103. 0.07801671 104. 0.04283610 105. 0.00276151 106. -0.10719109 107. 0.00598745 108. -0.01927939 109. -0.02494608 110. -0.00614072 111. 0.00796397 112. -0.00051372 113. -0.00861438 114. 0.02882937 115. -0.01369938 116. -0.00473478 117. 0.00854056 118. -0.00616858 119. -0.00537516 120. 0.02237603 121. 0.01636735 122. 0.01524104 123. 0.00047090 124. 0.00444230 125. -0.06934693 126. 0.03409789 127. -0.01035322 128. 0.01603828 129. -0.11943568 130. 0.05859080 131. 0.04086782 132. 0.01241224 133. 0.03827401 134. -0.01593886 135. -0.02657874 136. 0.05000547 137. 0.02235015 138. -0.08031417 139. 0.00108598 140. 0.01187462 141. -0.00190508 142. 0.02442946 143. 0.00761260 144. -0.03489900 145. -0.00581437 146. 0.00013491 147. -0.00067310 148. 0.00069782 149. 0.00311206 150. 0.00255783 151. -0.00557178 152. 0.00062206 153. 0.00123320 154. -0.00024367 155. -0.00003041 156. 0.00001658 157. -0.00001200 158. 0.00010574 159. 0.00016689 160. -0.00013377 161. -0.00014045 162. -0.00031884 163. 0.00086836 164. -0.00026609 165. -0.00006539 166. 0.01001350 167. -0.01718392 168. -0.00720876 169. -0.00065004 170. 0.00084142 171. -0.00016379 172. -0.00032539 173. 0.00008383 174. 0.00025980 175. 0.00295073 176. -0.00266327 177. -0.00017500 178. -0.00046356 179. -0.00295821 180. 0.00359815 181. 0.00013039 182. -0.00039083 183. 0.00026214 184. 0.00052267 185. -0.00081577 186. 0.00031465 187. -0.00026032 188. -0.00045214 189. 0.00071371 190. -0.00131980 191. 0.00248478 192. -0.00116150 193. -0.00332372 194. 0.00290990 195. 0.00041465 196. 0.00118259 197. -0.00032994 198. -0.00082100 199. -0.00001733 200. 0.00104815 201. -0.00103468 202. 0.00005142 203. 0.00006974 204. -0.00011915 205. 0.00123752 206. 0.00000974 207. -0.00125188 208. 0.00087921 209. -0.00068574 210. -0.00019359 211. -0.00015422 212. 0.00060477 213. -0.00045635 214. -0.00003613 215. -0.00066014 216. 0.00061929 217. 0.00014323 218. -0.00025602 219. 0.00010127 220. 0.00043670 221. -0.00035812 222. -0.00008517 223. -0.00851618 224. 0.07398946 225. 0.01353384 226. -0.06897180 227. 0.28461765 228. -0.10320238 229. 0.33969050 230. -0.04812953 231. -0.19269831 232. 0.13875849 233. -0.23242578 234. 0.17848596 235. -0.15756583 236. -0.05714248 237. 0.01742657 238. -0.04767546 239. 0.02689359 240. 0.01224408 241. -0.02068946 242. 0.03771867 243. 0.06039370 244. -0.03893611 245. -0.01626109 246. -0.09488169 247. -0.12558554 248. 0.20094353 249. 0.19951875 250. -0.12701032 251. -0.08251228 252. -0.04987368 253. -0.13687791 254. -0.02952224 255. -0.04833947 256. -0.11652646 257. -0.02608288 258. -0.00815978 259. -0.03744573 260. 0.00273396 261. -0.01518914 262. -0.06216083 263. -0.15965961 264. 0.17829727 265. -0.19195411 266. 0.14600277 267. 0.04056961 268. 0.07730684 269. -0.01264282 270. 0.02409441 271. 0.16586280 272. -0.05101295 273. 0.21741454 274. 0.00053879 275. -0.00946901 276. -0.07382274 277. -0.03151263 278. -0.02383414 279. -0.04571404 280. -0.04195363 281. 0.04376129 282. 0.00773111 283. -0.03832969 284. 0.04738523 285. -0.06085178 286. 0.06509286 287. -0.06325702 288. -0.00663420 289. 0.06749810 290. 0.00571146 291. 0.00213220 292. -0.00205412 293. 0.00004824 294. 0.00086931 295. 0.00094175 296. 0.00064624 297. 0.00050179 298. 0.00001881 299. 0.00088556 300. 0.00392978 301. -0.01119277 302. 0.03077545 303. 0.00628324 304. 0.00993425 305. -0.01301061 306. -0.00300133 307. -0.01501003 308. -0.02448902 309. 0.00068197 310. 0.00262479 311. -0.00115068 312. 0.00079214 313. 0.00862235 314. 0.01044803 315. 0.00034459 316. 0.00217027 317. -0.01266544 318. -0.00462746 319. -0.00464033 320. 0.00339765 321. -0.03822394 322. -0.04610740 323. 0.00420498 324. -0.00403993 325. 0.00398022 326. -0.00426470 327. 0.00065272 328. 0.00087552 329. -0.00110598 330. -0.00088318 331. -0.00127374 332. -0.00323071 333. 0.00051095 334. -0.00144602 335. 0.00143062 336. 0.00161975 337. 0.00004033 338. 0.00022946 339. -0.00221259 340. -0.00083805 341. -0.00232280 342. -0.00094826 343. 0.00073784 344. 0.00087898 345. 0.00280457 346. 0.00294570 347. 0.00064546 348. -0.00138051 349. -0.00214109 350. -0.00028410 351. -0.00236464 352. -0.00006054 353. 0.00003699 354. -0.00018009 355. -0.00047005 356. -0.00068713 357. 0.00028042 358. 0.00009244 359. 0.00079113 360. 0.00060314 361. -0.00094591 362. 0.00018318 363. -0.00252289 364. -0.00139380 365. 0.00072116 366. 0.00228795 367. -0.00162123 368. -0.00005443 369. -0.00081540 370. 0.00147645 371. 0.00366532 372. 0.00595717 373. -0.00340479 374. -0.00788663 375. 0.00096196 376. -0.00379068 377. -0.00140280 378. -0.00615544 379. -0.00077903 380. 0.00158230 381. -0.00245080 382. -0.00008947 383. 0.00091356 384. -0.00021796 385. 0.00260090 386. 0.00146938 Lambda that maximizes along the TS mode: 0.00000002 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000049 step = 0.00000049 In cycle 2: lambdaN = -0.00000049 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000049 The final length of the internal step .... 0.0272 Converting the step to Cartesian space: Initial RMS(Int)= 0.0013829083 Transforming coordinates: Iter 0: RMS(Cart)= 0.0031322497 RMS(Int)= 0.0013832552 done Storing new coordinates .... done The predicted energy change is .... -0.000000323 Previously predicted energy change .... -0.000000603 Actually observed energy change .... -0.000000754 Ratio of predicted to observed change .... 1.249688277 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000007539 0.0000050000 YES RMS gradient 0.0000106000 0.0001000000 YES MAX gradient 0.0000775136 0.0003000000 YES RMS step 0.0013829083 0.0020000000 YES MAX step 0.0111576792 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0038 Max(Angles) 0.02 Max(Dihed) 0.64 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3701 -0.000068 0.0002 1.3703 2. B(C 4,C 1) 1.4304 0.000032 -0.0002 1.4303 3. B(C 5,C 4) 1.5062 0.000028 -0.0000 1.5061 4. B(H 6,C 5) 1.0938 0.000002 0.0000 1.0938 5. B(H 7,C 5) 1.0909 -0.000001 0.0000 1.0909 6. B(H 8,C 2) 1.0823 -0.000014 -0.0000 1.0823 7. B(C 9,C 0) 1.4959 -0.000010 0.0000 1.4959 8. B(H 10,C 9) 1.0943 -0.000001 -0.0000 1.0943 9. B(H 11,H 8) 2.9340 0.000005 -0.0037 2.9303 10. B(H 11,C 9) 1.0928 0.000017 -0.0000 1.0928 11. B(H 12,C 9) 1.0880 0.000001 -0.0000 1.0880 12. B(C 13,C 0) 1.5049 -0.000005 0.0000 1.5049 13. B(H 14,C 13) 1.0870 0.000003 -0.0000 1.0870 14. B(H 15,C 13) 1.0899 -0.000001 0.0000 1.0899 15. B(H 16,C 13) 1.0947 0.000002 -0.0000 1.0947 16. B(C 17,C 3) 1.5134 -0.000021 -0.0000 1.5134 17. B(C 18,C 17) 1.5462 -0.000016 0.0000 1.5463 18. B(C 18,C 5) 1.5295 -0.000004 0.0000 1.5295 19. B(H 19,C 17) 1.0879 -0.000000 0.0000 1.0879 20. B(H 20,C 17) 1.0908 0.000001 0.0000 1.0908 21. B(H 21,C 4) 1.0870 0.000002 -0.0000 1.0869 22. B(C 22,C 3) 1.3732 -0.000041 -0.0000 1.3732 23. B(C 23,C 22) 1.4300 0.000047 -0.0000 1.4299 24. B(C 23,C 2) 1.3446 -0.000078 0.0001 1.3447 25. B(H 24,C 3) 1.0848 0.000002 -0.0000 1.0848 26. B(H 25,C 2) 1.0814 -0.000010 0.0000 1.0814 27. B(H 26,C 23) 1.0834 0.000001 -0.0000 1.0834 28. B(H 27,C 22) 1.0871 0.000001 -0.0000 1.0871 29. B(Au 28,C 1) 2.0776 0.000009 -0.0000 2.0776 30. B(P 29,Au 28) 2.2928 0.000010 -0.0000 2.2928 31. B(C 30,C 18) 1.5200 -0.000001 0.0000 1.5200 32. B(C 31,C 18) 1.5266 0.000001 -0.0000 1.5266 33. B(O 32,C 30) 1.2050 -0.000002 0.0000 1.2050 34. B(O 33,C 31) 1.2068 0.000001 0.0000 1.2068 35. B(O 34,C 30) 1.3317 -0.000002 0.0000 1.3317 36. B(O 35,C 31) 1.3294 -0.000000 0.0000 1.3294 37. B(C 36,O 34) 1.4423 -0.000000 -0.0000 1.4423 38. B(H 37,C 36) 1.0845 0.000000 0.0000 1.0845 39. B(H 38,C 36) 1.0879 -0.000000 0.0000 1.0879 40. B(H 39,C 36) 1.0880 -0.000000 0.0000 1.0880 41. B(C 40,O 35) 1.4431 0.000000 -0.0000 1.4431 42. B(H 41,C 40) 1.0879 -0.000000 -0.0000 1.0879 43. B(H 42,C 40) 1.0880 0.000000 0.0000 1.0880 44. B(H 43,C 40) 1.0844 -0.000000 0.0000 1.0844 45. B(O 44,P 29) 1.5843 0.000003 0.0000 1.5843 46. B(O 45,P 29) 1.6072 0.000007 0.0000 1.6072 47. B(O 46,P 29) 1.6050 0.000004 -0.0000 1.6050 48. B(C 48,C 47) 1.3904 0.000000 -0.0000 1.3904 49. B(C 49,C 48) 1.3880 -0.000001 0.0000 1.3880 50. B(C 50,C 49) 1.3850 -0.000004 -0.0000 1.3850 51. B(C 50,O 45) 1.4024 -0.000003 0.0000 1.4024 52. B(C 51,C 50) 1.3838 -0.000000 -0.0000 1.3838 53. B(C 52,C 51) 1.3904 0.000001 -0.0000 1.3904 54. B(C 52,C 47) 1.3883 0.000001 -0.0000 1.3883 55. B(H 53,C 47) 1.0824 -0.000000 0.0000 1.0824 56. B(H 54,C 48) 1.0826 -0.000000 -0.0000 1.0826 57. B(H 55,C 49) 1.0827 -0.000000 -0.0000 1.0827 58. B(H 55,H 25) 2.9453 -0.000019 0.0038 2.9492 59. B(H 56,C 51) 1.0825 -0.000000 -0.0000 1.0824 60. B(H 57,C 52) 1.0829 -0.000000 0.0000 1.0829 61. B(H 57,H 20) 3.0072 -0.000001 -0.0008 3.0064 62. B(C 59,C 58) 1.3891 -0.000001 0.0000 1.3891 63. B(C 60,C 59) 1.3875 0.000002 -0.0000 1.3875 64. B(C 61,C 60) 1.3832 0.000001 -0.0000 1.3832 65. B(C 61,O 46) 1.4085 0.000002 -0.0000 1.4085 66. B(C 62,C 61) 1.3822 0.000000 0.0000 1.3822 67. B(C 63,C 62) 1.3891 -0.000000 0.0000 1.3891 68. B(C 63,C 58) 1.3880 -0.000002 -0.0000 1.3880 69. B(H 64,C 58) 1.0821 0.000000 0.0000 1.0821 70. B(H 65,C 59) 1.0823 -0.000000 0.0000 1.0823 71. B(H 66,O 32) 2.7722 0.000004 -0.0019 2.7703 72. B(H 66,C 60) 1.0826 0.000001 -0.0000 1.0826 73. B(H 67,C 62) 1.0829 -0.000000 0.0000 1.0829 74. B(H 68,C 63) 1.0823 0.000001 -0.0000 1.0823 75. B(C 70,C 69) 1.3883 0.000001 -0.0000 1.3883 76. B(C 71,C 70) 1.3867 0.000001 -0.0000 1.3867 77. B(C 72,C 71) 1.3836 0.000001 0.0000 1.3836 78. B(C 72,O 44) 1.4016 0.000001 -0.0000 1.4016 79. B(C 73,C 72) 1.3833 0.000001 0.0000 1.3833 80. B(C 74,C 73) 1.3889 0.000001 -0.0000 1.3889 81. B(C 74,C 69) 1.3871 0.000000 -0.0000 1.3871 82. B(H 75,H 7) 10.1343 -0.000000 -0.0015 10.1328 83. B(H 75,C 69) 1.0819 0.000002 -0.0000 1.0819 84. B(H 76,C 70) 1.0822 -0.000000 0.0000 1.0822 85. B(H 77,C 71) 1.0821 -0.000000 0.0000 1.0821 86. B(H 78,C 73) 1.0810 -0.000000 0.0000 1.0810 87. B(H 79,C 74) 1.0823 0.000000 0.0000 1.0823 88. A(C 1,C 0,C 9) 121.31 -0.000015 0.00 121.31 89. A(C 9,C 0,C 13) 112.93 0.000004 -0.01 112.92 90. A(C 1,C 0,C 13) 125.50 0.000011 -0.00 125.50 91. A(C 4,C 1,Au 28) 117.43 -0.000015 -0.00 117.43 92. A(C 0,C 1,Au 28) 124.42 0.000011 -0.00 124.42 93. A(C 0,C 1,C 4) 118.14 0.000005 -0.00 118.14 94. A(H 8,C 2,H 25) 116.94 0.000012 -0.01 116.93 95. A(C 23,C 2,H 25) 122.41 0.000007 -0.00 122.40 96. A(H 8,C 2,C 23) 120.58 -0.000018 0.00 120.58 97. A(C 17,C 3,C 22) 121.86 0.000022 0.00 121.86 98. A(C 22,C 3,H 24) 119.11 -0.000007 0.00 119.12 99. A(C 17,C 3,H 24) 116.05 -0.000012 0.00 116.05 100. A(C 1,C 4,C 5) 121.62 0.000012 0.00 121.62 101. A(C 5,C 4,H 21) 112.58 -0.000013 0.00 112.58 102. A(C 1,C 4,H 21) 117.97 -0.000004 0.01 117.97 103. A(C 4,C 5,H 6) 108.10 -0.000022 -0.00 108.10 104. A(H 6,C 5,C 18) 111.53 0.000006 -0.00 111.53 105. A(H 6,C 5,H 7) 107.18 0.000002 -0.00 107.18 106. A(C 4,C 5,C 18) 109.79 0.000012 0.01 109.79 107. A(H 7,C 5,C 18) 109.31 -0.000012 -0.00 109.31 108. A(C 4,C 5,H 7) 110.91 0.000015 0.00 110.91 109. A(H 10,C 9,H 11) 106.05 -0.000012 -0.01 106.04 110. A(H 11,C 9,H 12) 109.51 0.000001 0.00 109.51 111. A(C 0,C 9,H 10) 109.29 -0.000014 0.00 109.29 112. A(C 0,C 9,H 12) 112.58 0.000002 0.00 112.58 113. A(H 10,C 9,H 12) 108.75 0.000004 0.01 108.76 114. A(C 0,C 9,H 11) 110.44 0.000017 -0.01 110.43 115. A(C 0,C 13,H 14) 114.69 -0.000004 0.01 114.70 116. A(H 15,C 13,H 16) 106.64 0.000000 -0.00 106.63 117. A(H 14,C 13,H 16) 107.80 -0.000001 0.00 107.81 118. A(H 14,C 13,H 15) 108.28 -0.000002 0.00 108.28 119. A(C 0,C 13,H 15) 110.17 0.000006 -0.01 110.16 120. A(C 0,C 13,H 16) 108.94 0.000000 -0.01 108.93 121. A(H 19,C 17,H 20) 108.20 -0.000002 0.00 108.20 122. A(C 3,C 17,H 20) 108.16 -0.000010 -0.00 108.16 123. A(C 18,C 17,H 20) 109.12 0.000007 0.00 109.12 124. A(C 3,C 17,H 19) 111.32 0.000029 -0.00 111.31 125. A(C 3,C 17,C 18) 109.71 -0.000029 0.01 109.72 126. A(C 18,C 17,H 19) 110.27 0.000005 -0.00 110.27 127. A(C 30,C 18,C 31) 109.74 0.000000 0.00 109.74 128. A(C 5,C 18,C 31) 109.25 -0.000002 -0.00 109.25 129. A(C 5,C 18,C 17) 105.71 -0.000008 0.01 105.71 130. A(C 17,C 18,C 30) 110.10 -0.000015 -0.00 110.10 131. A(C 5,C 18,C 30) 111.46 0.000017 -0.00 111.45 132. A(C 17,C 18,C 31) 110.53 0.000009 -0.00 110.53 133. A(C 23,C 22,H 27) 117.37 0.000004 -0.00 117.37 134. A(C 3,C 22,H 27) 116.68 -0.000003 0.00 116.68 135. A(C 3,C 22,C 23) 125.76 -0.000000 -0.01 125.76 136. A(C 22,C 23,H 26) 116.90 -0.000001 0.00 116.90 137. A(C 2,C 23,H 26) 119.58 -0.000008 -0.00 119.58 138. A(C 2,C 23,C 22) 123.36 0.000010 -0.00 123.36 139. A(C 1,Au 28,P 29) 174.64 0.000004 0.00 174.64 140. A(O 45,P 29,O 46) 100.29 -0.000010 -0.00 100.29 141. A(O 44,P 29,O 46) 106.43 0.000003 0.00 106.43 142. A(Au 28,P 29,O 46) 115.17 -0.000015 -0.02 115.15 143. A(O 44,P 29,O 45) 102.43 -0.000011 0.00 102.43 144. A(Au 28,P 29,O 45) 115.31 0.000027 0.01 115.33 145. A(Au 28,P 29,O 44) 115.38 0.000003 0.00 115.38 146. A(O 32,C 30,O 34) 124.58 0.000000 -0.00 124.58 147. A(C 18,C 30,O 32) 124.94 -0.000002 0.00 124.94 148. A(C 18,C 30,O 34) 110.42 0.000001 -0.00 110.42 149. A(O 33,C 31,O 35) 124.35 -0.000001 -0.00 124.35 150. A(C 18,C 31,O 35) 110.73 0.000001 0.00 110.73 151. A(C 18,C 31,O 33) 124.85 -0.000000 -0.00 124.85 152. A(C 30,O 34,C 36) 115.97 -0.000000 0.00 115.97 153. A(C 31,O 35,C 40) 116.10 -0.000001 -0.00 116.10 154. A(H 37,C 36,H 38) 110.86 -0.000000 0.00 110.86 155. A(O 34,C 36,H 38) 109.97 -0.000000 0.00 109.97 156. A(O 34,C 36,H 37) 105.48 -0.000000 0.00 105.48 157. A(H 38,C 36,H 39) 109.53 0.000000 -0.00 109.53 158. A(H 37,C 36,H 39) 110.87 0.000000 -0.00 110.87 159. A(O 34,C 36,H 39) 110.07 0.000000 0.00 110.07 160. A(H 42,C 40,H 43) 110.89 -0.000000 -0.00 110.89 161. A(H 41,C 40,H 43) 110.88 -0.000000 0.00 110.88 162. A(O 35,C 40,H 43) 105.41 0.000000 0.00 105.41 163. A(H 41,C 40,H 42) 109.57 0.000000 0.00 109.57 164. A(O 35,C 40,H 42) 110.07 -0.000000 -0.00 110.07 165. A(O 35,C 40,H 41) 109.95 -0.000000 0.00 109.95 166. A(P 29,O 44,C 72) 128.89 0.000003 0.00 128.89 167. A(P 29,O 45,C 50) 118.34 0.000026 -0.01 118.34 168. A(P 29,O 46,C 61) 118.25 0.000003 0.00 118.25 169. A(C 52,C 47,H 53) 120.04 -0.000000 0.00 120.04 170. A(C 48,C 47,H 53) 120.02 -0.000000 -0.00 120.02 171. A(C 48,C 47,C 52) 119.94 0.000000 0.00 119.94 172. A(C 49,C 48,H 54) 119.61 0.000000 -0.00 119.61 173. A(C 47,C 48,H 54) 120.13 0.000001 -0.00 120.13 174. A(C 47,C 48,C 49) 120.26 -0.000001 0.00 120.26 175. A(C 50,C 49,H 55) 119.42 -0.000005 0.00 119.42 176. A(C 48,C 49,H 55) 121.73 0.000003 -0.00 121.73 177. A(C 48,C 49,C 50) 118.84 0.000002 -0.00 118.84 178. A(C 49,C 50,C 51) 121.90 0.000001 0.00 121.90 179. A(O 45,C 50,C 51) 119.90 0.000012 -0.00 119.90 180. A(O 45,C 50,C 49) 118.18 -0.000013 0.00 118.18 181. A(C 52,C 51,H 56) 121.51 0.000001 0.00 121.51 182. A(C 50,C 51,H 56) 119.83 0.000001 -0.00 119.83 183. A(C 50,C 51,C 52) 118.65 -0.000002 0.00 118.65 184. A(C 51,C 52,H 57) 119.34 0.000000 0.00 119.34 185. A(C 47,C 52,H 57) 120.23 -0.000000 0.00 120.23 186. A(C 47,C 52,C 51) 120.41 0.000000 -0.00 120.41 187. A(C 63,C 58,H 64) 119.91 0.000000 0.00 119.91 188. A(C 59,C 58,H 64) 120.01 0.000000 0.00 120.01 189. A(C 59,C 58,C 63) 120.07 -0.000000 -0.00 120.07 190. A(C 60,C 59,H 65) 119.12 0.000000 0.00 119.12 191. A(C 58,C 59,H 65) 120.69 -0.000002 -0.00 120.69 192. A(C 58,C 59,C 60) 120.19 0.000001 0.00 120.19 193. A(C 61,C 60,H 66) 120.48 0.000003 0.00 120.48 194. A(C 59,C 60,H 66) 120.83 -0.000002 0.00 120.83 195. A(C 59,C 60,C 61) 118.69 -0.000001 -0.00 118.69 196. A(C 60,C 61,C 62) 122.18 -0.000001 0.00 122.18 197. A(O 46,C 61,C 62) 119.43 -0.000006 0.01 119.44 198. A(O 46,C 61,C 60) 118.38 0.000007 -0.01 118.37 199. A(C 63,C 62,H 67) 121.43 -0.000001 -0.00 121.43 200. A(C 61,C 62,H 67) 120.06 -0.000001 0.00 120.06 201. A(C 61,C 62,C 63) 118.51 0.000002 -0.00 118.51 202. A(C 62,C 63,H 68) 119.46 0.000000 0.00 119.46 203. A(C 58,C 63,H 68) 120.19 0.000000 -0.00 120.19 204. A(C 58,C 63,C 62) 120.35 -0.000000 0.00 120.35 205. A(C 74,C 69,H 75) 120.05 0.000000 -0.00 120.04 206. A(C 70,C 69,H 75) 120.12 0.000000 0.00 120.12 207. A(C 70,C 69,C 74) 119.83 -0.000001 -0.00 119.83 208. A(C 69,C 70,C 71) 120.24 0.000000 -0.00 120.24 209. A(C 71,C 70,H 76) 119.56 -0.000000 -0.00 119.56 210. A(C 69,C 70,H 76) 120.21 -0.000000 0.00 120.21 211. A(C 70,C 71,C 72) 118.88 0.000000 0.00 118.88 212. A(C 72,C 71,H 77) 119.46 -0.000000 -0.00 119.46 213. A(C 70,C 71,H 77) 121.66 -0.000000 -0.00 121.66 214. A(C 71,C 72,C 73) 121.99 -0.000001 -0.00 121.99 215. A(O 44,C 72,C 73) 122.19 0.000000 0.00 122.19 216. A(O 44,C 72,C 71) 115.81 0.000000 -0.00 115.81 217. A(C 72,C 73,C 74) 118.38 0.000000 -0.00 118.38 218. A(C 74,C 73,H 78) 120.78 -0.000000 -0.00 120.78 219. A(C 72,C 73,H 78) 120.84 -0.000000 0.00 120.84 220. A(C 69,C 74,C 73) 120.68 0.000000 0.00 120.68 221. A(C 73,C 74,H 79) 119.22 -0.000000 0.00 119.22 222. A(C 69,C 74,H 79) 120.10 -0.000000 -0.00 120.10 223. D(Au 28,C 1,C 0,C 9) -6.64 0.000013 -0.01 -6.65 224. D(Au 28,C 1,C 0,C 13) 179.68 0.000016 0.01 179.69 225. D(C 4,C 1,C 0,C 13) 1.09 -0.000013 0.04 1.13 226. D(C 4,C 1,C 0,C 9) 174.78 -0.000015 0.01 174.79 227. D(C 5,C 4,C 1,Au 28) 30.84 0.000012 -0.03 30.81 0.28 228. D(H 21,C 4,C 1,Au 28) 177.71 -0.000003 0.01 177.72 229. D(C 5,C 4,C 1,C 0) -150.48 0.000039 -0.05 -150.53 0.34 230. D(H 21,C 4,C 1,C 0) -3.61 0.000024 -0.01 -3.62 231. D(H 6,C 5,C 4,C 1) 83.27 0.000002 0.01 83.28 232. D(H 7,C 5,C 4,H 21) 177.56 0.000018 -0.03 177.53 233. D(H 7,C 5,C 4,C 1) -33.96 0.000005 0.02 -33.95 234. D(H 6,C 5,C 4,H 21) -65.21 0.000015 -0.03 -65.24 235. D(C 18,C 5,C 4,C 1) -154.86 0.000003 0.01 -154.85 236. D(H 10,C 9,C 0,C 13) 58.13 0.000007 -0.14 57.99 237. D(H 10,C 9,C 0,C 1) -116.29 0.000008 -0.12 -116.41 238. D(H 11,C 9,C 0,C 13) -58.16 0.000020 -0.13 -58.30 239. D(H 11,C 9,C 0,C 1) 127.41 0.000021 -0.11 127.30 240. D(H 12,C 9,C 0,C 1) 4.67 0.000006 -0.11 4.55 241. D(H 16,C 13,C 0,C 1) 92.32 -0.000012 0.08 92.39 242. D(H 14,C 13,C 0,C 9) 157.27 -0.000004 0.09 157.36 243. D(H 15,C 13,C 0,C 9) 34.82 -0.000004 0.08 34.90 244. D(H 14,C 13,C 0,C 1) -28.58 -0.000007 0.07 -28.51 245. D(H 15,C 13,C 0,C 1) -151.04 -0.000008 0.07 -150.97 246. D(H 20,C 17,C 3,C 22) 139.18 0.000015 -0.01 139.17 247. D(C 18,C 17,C 3,C 22) -101.90 0.000001 -0.01 -101.91 248. D(C 18,C 17,C 3,H 24) 97.82 -0.000006 -0.02 97.80 249. D(H 19,C 17,C 3,H 24) -139.84 -0.000000 -0.03 -139.87 250. D(H 19,C 17,C 3,C 22) 20.44 0.000007 -0.01 20.43 251. D(C 17,C 18,C 5,H 6) 173.45 0.000022 -0.01 173.44 252. D(C 17,C 18,C 5,H 7) -68.21 0.000020 -0.01 -68.22 253. D(C 17,C 18,C 5,C 4) 53.65 0.000038 -0.01 53.64 254. D(C 30,C 18,C 5,H 7) 51.40 0.000006 -0.01 51.39 255. D(C 30,C 18,C 17,H 20) -27.95 0.000004 0.01 -27.94 256. D(C 30,C 18,C 5,C 4) 173.26 0.000024 -0.01 173.25 257. D(C 30,C 18,C 17,C 3) -146.28 0.000028 0.00 -146.27 258. D(C 30,C 18,C 17,H 19) 90.77 0.000008 0.01 90.78 259. D(C 5,C 18,C 17,H 20) 92.55 0.000011 0.01 92.56 260. D(C 5,C 18,C 17,H 19) -148.73 0.000015 0.01 -148.72 261. D(C 5,C 18,C 17,C 3) -25.78 0.000035 0.01 -25.77 262. D(C 30,C 18,C 5,H 6) -66.94 0.000008 -0.01 -66.95 263. D(H 27,C 22,C 3,H 24) 172.27 0.000001 0.01 172.27 264. D(H 27,C 22,C 3,C 17) 12.57 -0.000006 -0.01 12.56 265. D(C 23,C 22,C 3,H 24) -12.79 0.000012 -0.01 -12.80 266. D(C 23,C 22,C 3,C 17) -172.49 0.000005 -0.02 -172.51 267. D(H 26,C 23,C 22,H 27) 2.40 -0.000007 -0.00 2.40 268. D(H 26,C 23,C 22,C 3) -172.51 -0.000018 0.01 -172.50 269. D(C 2,C 23,C 22,H 27) 177.73 0.000004 -0.01 177.72 270. D(C 2,C 23,C 22,C 3) 2.82 -0.000007 0.00 2.82 271. D(H 26,C 23,C 2,H 25) -176.48 -0.000014 0.01 -176.48 272. D(H 26,C 23,C 2,H 8) 0.23 -0.000003 -0.03 0.21 273. D(C 22,C 23,C 2,H 25) 8.31 -0.000026 0.02 8.32 274. D(C 22,C 23,C 2,H 8) -174.97 -0.000014 -0.02 -174.99 275. D(P 29,Au 28,C 1,C 4) 29.41 0.000013 -0.64 28.77 276. D(P 29,Au 28,C 1,C 0) -149.18 -0.000016 -0.62 -149.80 277. D(O 46,P 29,Au 28,C 1) -70.58 -0.000000 0.60 -69.98 278. D(O 45,P 29,Au 28,C 1) 45.56 -0.000004 0.59 46.16 279. D(O 44,P 29,Au 28,C 1) 164.76 0.000005 0.61 165.37 280. D(O 34,C 30,C 18,C 17) -70.25 -0.000004 0.01 -70.23 281. D(O 34,C 30,C 18,C 5) 172.78 0.000005 0.01 172.79 282. D(O 32,C 30,C 18,C 31) -131.08 -0.000003 0.01 -131.07 283. D(O 32,C 30,C 18,C 17) 107.05 -0.000005 0.01 107.06 284. D(O 32,C 30,C 18,C 5) -9.93 0.000005 0.01 -9.92 285. D(O 33,C 31,C 18,C 5) 104.00 -0.000008 -0.02 103.98 286. D(O 35,C 31,C 18,C 17) 171.05 0.000003 -0.02 171.02 287. D(O 35,C 31,C 18,C 5) -73.04 -0.000004 -0.01 -73.06 288. D(O 33,C 31,C 18,C 30) -133.53 0.000012 -0.02 -133.55 289. D(O 33,C 31,C 18,C 17) -11.91 -0.000001 -0.02 -11.94 290. D(C 36,O 34,C 30,C 18) 178.53 -0.000000 0.00 178.53 291. D(C 36,O 34,C 30,O 32) 1.22 0.000000 -0.00 1.22 292. D(C 40,O 35,C 31,O 33) 1.28 0.000002 -0.00 1.28 293. D(C 40,O 35,C 31,C 18) 178.34 -0.000002 -0.00 178.33 294. D(H 39,C 36,O 34,C 30) -60.19 0.000000 -0.00 -60.20 295. D(H 38,C 36,O 34,C 30) 60.56 0.000000 -0.00 60.56 296. D(H 37,C 36,O 34,C 30) -179.85 0.000000 -0.00 -179.85 297. D(H 43,C 40,O 35,C 31) -179.71 0.000000 -0.01 -179.72 298. D(H 42,C 40,O 35,C 31) -60.07 0.000000 -0.01 -60.08 299. D(H 41,C 40,O 35,C 31) 60.73 -0.000000 -0.01 60.71 300. D(C 72,O 44,P 29,O 46) 31.89 0.000002 -0.01 31.89 301. D(C 72,O 44,P 29,O 45) -72.92 0.000015 -0.00 -72.92 302. D(C 72,O 44,P 29,Au 28) 160.99 -0.000013 -0.02 160.96 303. D(C 50,O 45,P 29,O 46) 91.74 0.000009 0.01 91.75 304. D(C 50,O 45,P 29,O 44) -158.73 0.000007 0.01 -158.72 305. D(C 50,O 45,P 29,Au 28) -32.59 0.000020 0.02 -32.57 306. D(C 61,O 46,P 29,O 45) -160.16 -0.000014 0.00 -160.16 307. D(C 61,O 46,P 29,O 44) 93.48 0.000001 0.00 93.49 308. D(C 61,O 46,P 29,Au 28) -35.73 0.000005 0.01 -35.72 309. D(H 54,C 48,C 47,H 53) -0.00 -0.000001 0.00 -0.00 310. D(H 54,C 48,C 47,C 52) 178.99 -0.000002 0.00 178.99 311. D(C 49,C 48,C 47,H 53) -179.35 -0.000000 -0.00 -179.35 312. D(C 49,C 48,C 47,C 52) -0.36 -0.000001 0.00 -0.36 313. D(H 55,C 49,C 48,H 54) -0.32 -0.000005 0.00 -0.31 314. D(H 55,C 49,C 48,C 47) 179.03 -0.000005 0.00 179.04 315. D(C 50,C 49,C 48,H 54) -179.35 0.000000 0.00 -179.35 316. D(C 50,C 49,C 48,C 47) -0.00 -0.000001 0.00 0.00 317. D(C 51,C 50,C 49,H 55) -178.67 0.000008 -0.00 -178.67 318. D(C 51,C 50,C 49,C 48) 0.39 0.000003 -0.00 0.39 319. D(O 45,C 50,C 49,H 55) -0.31 0.000005 -0.00 -0.31 320. D(O 45,C 50,C 49,C 48) 178.74 0.000001 0.00 178.75 321. D(C 51,C 50,O 45,P 29) -78.38 0.000025 -0.02 -78.40 322. D(C 49,C 50,O 45,P 29) 103.23 0.000027 -0.02 103.21 323. D(H 56,C 51,C 50,C 49) 178.34 -0.000002 0.00 178.34 324. D(H 56,C 51,C 50,O 45) 0.01 0.000001 -0.00 0.01 325. D(C 52,C 51,C 50,C 49) -0.40 -0.000004 0.00 -0.40 326. D(C 52,C 51,C 50,O 45) -178.73 -0.000001 -0.00 -178.74 327. D(H 57,C 52,C 51,H 56) 0.34 -0.000000 0.00 0.34 328. D(H 57,C 52,C 51,C 50) 179.06 0.000002 0.00 179.06 329. D(C 47,C 52,C 51,H 56) -178.69 -0.000001 0.00 -178.69 330. D(C 47,C 52,C 51,C 50) 0.03 0.000001 0.00 0.03 331. D(H 57,C 52,C 47,H 53) 0.31 -0.000001 -0.00 0.31 332. D(H 57,C 52,C 47,C 48) -178.68 0.000001 -0.00 -178.68 333. D(C 51,C 52,C 47,H 53) 179.34 -0.000000 -0.00 179.34 334. D(C 51,C 52,C 47,C 48) 0.34 0.000001 -0.00 0.34 335. D(H 65,C 59,C 58,H 64) 0.02 0.000000 0.00 0.02 336. D(H 65,C 59,C 58,C 63) 179.55 -0.000000 0.00 179.55 337. D(C 60,C 59,C 58,H 64) -179.83 -0.000000 0.00 -179.83 338. D(C 60,C 59,C 58,C 63) -0.30 -0.000000 0.00 -0.30 339. D(H 66,C 60,C 59,H 65) -0.38 0.000000 0.01 -0.38 340. D(H 66,C 60,C 59,C 58) 179.47 0.000000 0.01 179.47 341. D(C 61,C 60,C 59,H 65) -179.97 0.000000 0.00 -179.97 342. D(C 61,C 60,C 59,C 58) -0.12 0.000000 0.00 -0.12 343. D(C 62,C 61,C 60,H 66) -179.04 -0.000000 -0.01 -179.05 344. D(C 62,C 61,C 60,C 59) 0.55 0.000000 -0.00 0.55 345. D(O 46,C 61,C 60,H 66) -0.03 -0.000001 -0.01 -0.04 346. D(O 46,C 61,C 60,C 59) 179.56 -0.000001 -0.00 179.56 347. D(C 62,C 61,O 46,P 29) -82.34 -0.000003 0.09 -82.25 348. D(C 60,C 61,O 46,P 29) 98.63 -0.000003 0.09 98.72 349. D(C 63,C 62,C 61,O 46) -179.54 0.000000 0.00 -179.54 350. D(H 67,C 62,C 61,C 60) 178.64 -0.000000 0.00 178.64 351. D(H 67,C 62,C 61,O 46) -0.35 0.000000 0.00 -0.35 352. D(C 63,C 62,C 61,C 60) -0.54 -0.000000 0.00 -0.54 353. D(H 68,C 63,C 62,H 67) 0.66 0.000000 -0.00 0.66 354. D(H 68,C 63,C 62,C 61) 179.83 -0.000000 -0.00 179.83 355. D(C 58,C 63,C 62,H 67) -179.07 0.000000 0.00 -179.07 356. D(C 58,C 63,C 62,C 61) 0.10 0.000000 0.00 0.10 357. D(H 68,C 63,C 58,H 64) 0.12 0.000000 -0.00 0.11 358. D(H 68,C 63,C 58,C 59) -179.42 0.000000 -0.00 -179.42 359. D(C 62,C 63,C 58,H 64) 179.84 -0.000000 -0.00 179.84 360. D(C 62,C 63,C 58,C 59) 0.31 0.000000 -0.00 0.31 361. D(H 76,C 70,C 69,H 75) 0.07 -0.000000 0.00 0.07 362. D(H 76,C 70,C 69,C 74) -179.66 -0.000000 -0.00 -179.66 363. D(C 71,C 70,C 69,H 75) -179.94 -0.000000 0.00 -179.94 364. D(C 71,C 70,C 69,C 74) 0.33 -0.000000 0.00 0.33 365. D(H 77,C 71,C 70,H 76) 0.14 0.000000 0.00 0.15 366. D(H 77,C 71,C 70,C 69) -179.85 0.000000 0.00 -179.85 367. D(C 72,C 71,C 70,H 76) 179.96 0.000000 0.00 179.96 368. D(C 72,C 71,C 70,C 69) -0.03 0.000000 -0.00 -0.03 369. D(C 73,C 72,C 71,H 77) 179.34 0.000000 -0.00 179.34 370. D(C 73,C 72,C 71,C 70) -0.48 0.000000 0.00 -0.48 371. D(O 44,C 72,C 71,H 77) 0.47 0.000000 -0.00 0.47 372. D(O 44,C 72,C 71,C 70) -179.35 0.000000 -0.00 -179.35 373. D(C 73,C 72,O 44,P 29) 38.94 0.000001 -0.04 38.90 374. D(C 71,C 72,O 44,P 29) -142.20 0.000000 -0.04 -142.24 375. D(H 78,C 73,C 72,C 71) -179.01 -0.000000 -0.00 -179.01 376. D(H 78,C 73,C 72,O 44) -0.22 -0.000001 0.00 -0.22 377. D(C 74,C 73,C 72,C 71) 0.68 -0.000000 -0.00 0.68 378. D(C 74,C 73,C 72,O 44) 179.47 -0.000001 0.00 179.47 379. D(H 79,C 74,C 73,H 78) -0.41 -0.000000 -0.00 -0.41 380. D(H 79,C 74,C 73,C 72) 179.90 -0.000000 -0.00 179.90 381. D(C 69,C 74,C 73,H 78) 179.33 0.000000 0.00 179.33 382. D(C 69,C 74,C 73,C 72) -0.36 0.000000 -0.00 -0.36 383. D(H 79,C 74,C 69,H 75) -0.12 0.000000 0.00 -0.12 384. D(H 79,C 74,C 69,C 70) 179.61 0.000000 0.00 179.61 385. D(C 73,C 74,C 69,H 75) -179.86 0.000000 -0.00 -179.86 386. D(C 73,C 74,C 69,C 70) -0.13 0.000000 0.00 -0.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.051 %) Internal coordinates : 0.000 s ( 0.098 %) B/P matrices and projection : 0.039 s (39.649 %) Hessian update/contruction : 0.016 s (16.411 %) Making the step : 0.035 s (35.938 %) Converting the step to Cartesian: 0.003 s ( 3.471 %) Storing new data : 0.000 s ( 0.091 %) Checking convergence : 0.000 s ( 0.217 %) Final printing : 0.004 s ( 4.073 %) Total time : 0.098 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 25 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -0.571908 -0.632851 -3.592049 C -0.361428 -0.639978 -2.238036 C 2.427752 -0.335244 -3.392768 C 1.802364 -1.995570 -1.008035 C -0.195920 -1.903083 -1.587801 C -0.601827 -2.111653 -0.152469 H -1.674302 -2.325246 -0.130168 H -0.441554 -1.205287 0.433076 H 2.566203 0.218268 -4.312439 C -0.868250 0.636430 -4.326149 H -1.872128 0.578494 -4.757830 H -0.183597 0.758306 -5.169110 H -0.813603 1.513021 -3.683967 C -0.669831 -1.852867 -4.467720 H -0.110372 -2.713929 -4.111283 H -0.331194 -1.619042 -5.476929 H -1.720930 -2.147380 -4.550263 C 1.693744 -2.895724 0.203736 C 0.211149 -3.256187 0.454526 H 2.285582 -3.800024 0.078885 H 2.080166 -2.352020 1.066843 H -0.304250 -2.803251 -2.187312 C 2.202603 -2.472767 -2.231854 C 2.478886 -1.678928 -3.388660 H 1.875341 -0.932112 -0.806577 H 2.301774 0.242661 -2.487457 H 2.663782 -2.209895 -4.314729 H 2.235488 -3.553140 -2.347605 Au -0.222636 1.067131 -1.062092 P 0.062323 2.840145 0.363404 C -0.048189 -3.392327 1.946075 C -0.149829 -4.560084 -0.252653 O -0.659123 -2.598293 2.615563 O 0.539485 -5.112261 -1.075071 O 0.544999 -4.485035 2.422998 O -1.358722 -4.974892 0.113291 C 0.402848 -4.713420 3.839948 H 0.944615 -5.631120 4.040990 H -0.649254 -4.820757 4.095224 H 0.829217 -3.881653 4.396788 C -1.832888 -6.183426 -0.516888 H -1.164625 -7.009878 -0.284854 H -1.883238 -6.047231 -1.595122 H -2.819966 -6.356404 -0.102458 O -0.414121 4.244008 -0.195287 O 1.581501 3.137434 0.795770 O -0.618666 2.671100 1.806915 C 4.253002 -0.032664 1.127066 C 4.280609 0.794379 0.009743 C 3.382617 1.846665 -0.103895 C 2.464639 2.054214 0.912197 C 2.423983 1.248805 2.036719 C 3.329107 0.198205 2.137293 H 4.961914 -0.845732 1.216641 H 5.010427 0.627200 -0.772216 H 3.392933 2.514531 -0.955952 H 1.710096 1.457793 2.823096 H 3.317355 -0.429816 3.019468 C -4.240816 0.645795 2.074102 C -3.050852 -0.014115 2.353342 C -1.841348 0.659597 2.262395 C -1.849437 1.991110 1.887902 C -3.020811 2.671611 1.613419 C -4.224428 1.984754 1.708645 H -5.182697 0.118234 2.148663 H -3.052565 -1.056009 2.646216 H -0.908564 0.157710 2.485881 H -2.988727 3.720061 1.344382 H -5.151179 2.503222 1.499817 C -1.406376 7.760390 1.781470 C -2.124397 7.333877 0.672410 C -1.780595 6.154491 0.029186 C -0.714168 5.416597 0.511499 C 0.023316 5.825286 1.608083 C -0.337131 7.006803 2.242907 H -1.676879 8.680421 2.282416 H -2.956275 7.919938 0.304020 H -2.322738 5.801848 -0.838334 H 0.862956 5.242304 1.959690 H 0.229556 7.338455 3.103328 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.080750 -1.195915 -6.787989 1 C 6.0000 0 12.011 -0.683001 -1.209384 -4.229276 2 C 6.0000 0 12.011 4.587786 -0.633520 -6.411402 3 C 6.0000 0 12.011 3.405975 -3.771082 -1.904911 4 C 6.0000 0 12.011 -0.370235 -3.596307 -3.000509 5 C 6.0000 0 12.011 -1.137289 -3.990445 -0.288124 6 H 1.0000 0 1.008 -3.163973 -4.394079 -0.245981 7 H 1.0000 0 1.008 -0.834416 -2.277663 0.818395 8 H 1.0000 0 1.008 4.849420 0.412467 -8.149329 9 C 6.0000 0 12.011 -1.640754 1.202679 -8.175236 10 H 1.0000 0 1.008 -3.537809 1.093195 -8.990996 11 H 1.0000 0 1.008 -0.346949 1.432991 -9.768202 12 H 1.0000 0 1.008 -1.537488 2.859196 -6.961689 13 C 6.0000 0 12.011 -1.265796 -3.501411 -8.442768 14 H 1.0000 0 1.008 -0.208573 -5.128582 -7.769199 15 H 1.0000 0 1.008 -0.625866 -3.059546 -10.349897 16 H 1.0000 0 1.008 -3.252087 -4.057960 -8.598751 17 C 6.0000 0 12.011 3.200713 -5.472126 0.385005 18 C 6.0000 0 12.011 0.399014 -6.153301 0.858929 19 H 1.0000 0 1.008 4.319125 -7.181004 0.149071 20 H 1.0000 0 1.008 3.930944 -4.444673 2.016042 21 H 1.0000 0 1.008 -0.574949 -5.297377 -4.133420 22 C 6.0000 0 12.011 4.162317 -4.672852 -4.217593 23 C 6.0000 0 12.011 4.684416 -3.172714 -6.403638 24 H 1.0000 0 1.008 3.543881 -1.761436 -1.524210 25 H 1.0000 0 1.008 4.349723 0.458563 -4.700613 26 H 1.0000 0 1.008 5.033818 -4.176097 -8.153656 27 H 1.0000 0 1.008 4.224460 -6.714461 -4.436331 28 Au 79.0000 0 196.966 -0.420721 2.016585 -2.007063 29 P 15.0000 0 30.974 0.117773 5.367097 0.686734 30 C 6.0000 0 12.011 -0.091065 -6.410569 3.677550 31 C 6.0000 0 12.011 -0.283136 -8.617311 -0.477444 32 O 8.0000 0 15.999 -1.245561 -4.910061 4.942698 33 O 8.0000 0 15.999 1.019480 -9.660774 -2.031590 34 O 8.0000 0 15.999 1.029898 -8.475488 4.578802 35 O 8.0000 0 15.999 -2.567613 -9.401183 0.214088 36 C 6.0000 0 12.011 0.761273 -8.907073 7.256450 37 H 1.0000 0 1.008 1.785063 -10.641275 7.636365 38 H 1.0000 0 1.008 -1.226913 -9.109910 7.738852 39 H 1.0000 0 1.008 1.566994 -7.335260 8.308726 40 C 6.0000 0 12.011 -3.463657 -11.684982 -0.976777 41 H 1.0000 0 1.008 -2.200822 -13.246749 -0.538295 42 H 1.0000 0 1.008 -3.558803 -11.427611 -3.014344 43 H 1.0000 0 1.008 -5.328964 -12.011863 -0.193617 44 O 8.0000 0 15.999 -0.782574 8.020012 -0.369039 45 O 8.0000 0 15.999 2.988604 5.928891 1.503787 46 O 8.0000 0 15.999 -1.169109 5.047648 3.414575 47 C 6.0000 0 12.011 8.037009 -0.061726 2.129846 48 C 6.0000 0 12.011 8.089178 1.501158 0.018411 49 C 6.0000 0 12.011 6.392220 3.489692 -0.196334 50 C 6.0000 0 12.011 4.657493 3.881902 1.723802 51 C 6.0000 0 12.011 4.580664 2.359900 3.848841 52 C 6.0000 0 12.011 6.291101 0.374553 4.038899 53 H 1.0000 0 1.008 9.376658 -1.598201 2.299119 54 H 1.0000 0 1.008 9.468336 1.185236 -1.459276 55 H 1.0000 0 1.008 6.411713 4.751775 -1.806488 56 H 1.0000 0 1.008 3.231614 2.754829 5.334877 57 H 1.0000 0 1.008 6.268893 -0.812234 5.705967 58 C 6.0000 0 12.011 -8.013982 1.220375 3.919485 59 C 6.0000 0 12.011 -5.765276 -0.026674 4.447172 60 C 6.0000 0 12.011 -3.479643 1.246457 4.275308 61 C 6.0000 0 12.011 -3.494929 3.762653 3.567618 62 C 6.0000 0 12.011 -5.708506 5.048612 3.048921 63 C 6.0000 0 12.011 -7.983012 3.750642 3.228872 64 H 1.0000 0 1.008 -9.793877 0.223429 4.060384 65 H 1.0000 0 1.008 -5.768512 -1.995568 5.000624 66 H 1.0000 0 1.008 -1.716937 0.298028 4.697634 67 H 1.0000 0 1.008 -5.647875 7.029897 2.540515 68 H 1.0000 0 1.008 -9.734317 4.730405 2.834243 69 C 6.0000 0 12.011 -2.657665 14.665011 3.366490 70 C 6.0000 0 12.011 -4.014528 13.859019 1.270671 71 C 6.0000 0 12.011 -3.364837 11.630302 0.055153 72 C 6.0000 0 12.011 -1.349583 10.235885 0.966594 73 C 6.0000 0 12.011 0.044061 11.008195 3.038836 74 C 6.0000 0 12.011 -0.637084 13.240939 4.238480 75 H 1.0000 0 1.008 -3.168841 16.403618 4.313142 76 H 1.0000 0 1.008 -5.586551 14.966514 0.574515 77 H 1.0000 0 1.008 -4.389338 10.963903 -1.584222 78 H 1.0000 0 1.008 1.630751 9.906519 3.703277 79 H 1.0000 0 1.008 0.433798 13.867671 5.864440 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370293349823 0.00000000 0.00000000 C 1 2 0 3.020967599147 77.45603665 0.00000000 C 2 1 3 2.834172164566 123.27039949 319.48376077 C 2 1 3 1.430256474308 118.13789124 267.03444255 C 5 2 1 1.506134514800 121.62556743 209.47065697 H 6 5 2 1.093765178206 108.10325891 83.28239823 H 6 5 2 1.090893494833 110.90831897 326.05370547 H 3 1 2 1.082284588574 96.97004529 208.80573163 C 1 2 3 1.495926480627 121.31504710 267.75941687 H 10 1 2 1.094293057760 109.29272948 243.58549395 H 10 1 2 1.092788236698 110.42990126 127.29986898 H 10 1 2 1.088023304698 112.58250590 4.55480651 C 1 2 3 1.504934182738 125.50201255 94.09351535 H 14 1 2 1.086953988994 114.70228241 331.48777156 H 14 1 2 1.089886228561 110.16072109 209.02843159 H 14 1 2 1.094697113742 108.93234474 92.39450316 C 4 2 1 1.513428027844 125.25215559 226.89022079 C 6 5 2 1.529487151635 109.79044727 205.14910434 H 18 4 2 1.087942061989 111.31237361 136.66041236 H 18 4 2 1.090821030701 108.15874515 255.40190855 H 5 2 1 1.086945476221 117.97529257 356.38430286 C 4 2 1 1.373186101913 90.11216803 357.26049074 C 3 1 2 1.344662595551 86.53255609 88.40070359 H 4 2 1 1.084829282948 70.31018378 118.33005067 H 3 1 2 1.081402764033 89.55293481 325.89668381 H 24 3 1 1.083382247177 119.57900291 96.25941015 H 23 4 2 1.087053576271 116.68538010 239.65688523 Au 2 1 3 2.077577803443 124.42172593 85.59488573 P 29 2 1 2.292775967412 174.63890951 210.20488939 C 19 6 5 1.520036583938 111.45427195 173.25352889 C 19 6 5 1.526615900028 109.24551025 294.68881245 O 31 19 6 1.204966398308 124.93717075 350.08054430 O 32 19 6 1.206824606758 124.84897018 103.98097263 O 31 19 6 1.331667357981 110.42129027 172.78708692 O 32 19 6 1.329436857833 110.73237301 286.94165859 C 35 31 19 1.442260287511 115.96916855 178.52768517 H 37 35 31 1.084482514883 105.47925367 180.14984127 H 37 35 31 1.087936795640 109.96599574 60.56142435 H 37 35 31 1.087979144131 110.06849560 299.80360154 C 36 32 19 1.443091954344 116.09643301 178.33458951 H 41 36 32 1.087859581664 109.95232385 60.71306070 H 41 36 32 1.087966802336 110.06890509 299.91843242 H 41 36 32 1.084433997927 105.41308817 180.28016685 O 30 29 2 1.584286208923 115.37940146 165.36804162 O 30 29 2 1.607241102723 115.32583929 46.15622695 O 30 29 2 1.605006591360 115.15032243 290.02330070 C 21 18 4 3.178719007767 128.37632796 332.60187144 C 48 21 18 1.390386147794 115.61777237 31.80351971 C 49 48 21 1.388023673978 120.25818546 81.99306195 C 50 49 48 1.384992199723 118.83901176 0.00000000 C 51 50 49 1.383794178713 121.90008060 0.38634647 C 48 21 18 1.388323495695 71.35109167 146.78325774 H 48 21 18 1.082431677792 84.32820466 271.14281737 H 49 48 21 1.082609335893 120.13025830 261.34082087 H 50 49 48 1.082659821809 121.73104285 179.03697274 H 52 51 50 1.082449929883 119.82602260 178.33844781 H 53 48 21 1.082949531581 120.23441354 71.91598825 C 47 30 29 4.158512296454 118.59705401 324.66379705 C 59 47 30 1.389053842498 59.87507438 98.14455061 C 60 59 47 1.387465600861 120.19411284 359.88793434 C 61 60 59 1.383198887293 118.69033006 359.87838098 C 62 61 60 1.382223047027 122.18448553 0.54926345 C 59 47 30 1.388034352635 60.19776180 277.96072594 H 59 47 30 1.082135988001 179.72964108 163.47511409 H 60 59 47 1.082275560290 120.69029823 179.73537517 H 61 60 59 1.082553368211 120.82941673 179.47378171 H 63 62 61 1.082893634410 120.05896121 178.64313324 H 64 59 47 1.082259474884 120.18652079 180.39834827 C 45 30 29 4.154164296622 130.85130568 159.56307250 C 70 45 30 1.388337281660 58.89282834 219.05095440 C 71 70 45 1.386682989025 120.23908445 0.23892085 C 72 71 70 1.383610796144 118.88039589 359.97105036 C 73 72 71 1.383258761182 121.98563131 359.51640622 C 70 45 30 1.387120113312 60.94219712 39.13888232 H 70 45 30 1.081931854985 179.00018333 210.01678441 H 71 70 45 1.082220478968 120.20569954 180.24739586 H 72 71 70 1.082066144743 121.65790097 180.15417469 H 74 73 72 1.080967795856 120.83988730 180.98656662 H 75 70 45 1.082336129754 120.10420036 179.69849875 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.589479154299 0.00000000 0.00000000 C 1 2 0 5.708801421838 77.45603665 0.00000000 C 2 1 3 5.355809207413 123.27039949 319.48376077 C 2 1 3 2.702793037710 118.13789124 267.03444255 C 5 2 1 2.846181753817 121.62556743 209.47065697 H 6 5 2 2.066916641629 108.10325891 83.28239823 H 6 5 2 2.061489946511 110.90831897 326.05370547 H 3 1 2 2.045221471369 96.97004529 208.80573163 C 1 2 3 2.826891364866 121.31504710 267.75941687 H 10 1 2 2.067914189418 109.29272948 243.58549395 H 10 1 2 2.065070489730 110.42990126 127.29986898 H 10 1 2 2.056066073204 112.58250590 4.55480651 C 1 2 3 2.843913454951 125.50201255 94.09351535 H 14 1 2 2.054045359371 114.70228241 331.48777156 H 14 1 2 2.059586489113 110.16072109 209.02843159 H 14 1 2 2.068677744566 108.93234474 92.39450316 C 4 2 1 2.859964496025 125.25215559 226.89022079 C 6 5 2 2.890311841942 109.79044727 205.14910434 H 18 4 2 2.055912546733 111.31237361 136.66041236 H 18 4 2 2.061353009147 108.15874515 255.40190855 H 5 2 1 2.054029272563 117.97529257 356.38430286 C 4 2 1 2.594945663523 90.11216803 357.26049074 C 3 1 2 2.541044048120 86.53255609 88.40070359 H 4 2 1 2.050030246829 70.31018378 118.33005067 H 3 1 2 2.043555064488 89.55293481 325.89668381 H 24 3 1 2.047295745516 119.57900291 96.25941015 H 23 4 2 2.054233552053 116.68538010 239.65688523 Au 2 1 3 3.926053070421 124.42172593 85.59488573 P 29 2 1 4.332718664846 174.63890951 210.20488939 C 19 6 5 2.872452857183 111.45427195 173.25352889 C 19 6 5 2.884885962742 109.24551025 294.68881245 O 31 19 6 2.277056493379 124.93717075 350.08054430 O 32 19 6 2.280567998449 124.84897018 103.98097263 O 31 19 6 2.516486608066 110.42129027 172.78708692 O 32 19 6 2.512271573645 110.73237301 286.94165859 C 35 31 19 2.725476957227 115.96916855 178.52768517 H 37 35 31 2.049374950154 105.47925367 180.14984127 H 37 35 31 2.055902594775 109.96599574 60.56142435 H 37 35 31 2.055982621825 110.06849560 299.80360154 C 36 32 19 2.727048579775 116.09643301 178.33458951 H 41 36 32 2.055756681507 109.95232385 60.71306070 H 41 36 32 2.055959299212 110.06890509 299.91843242 H 41 36 32 2.049283266395 105.41308817 180.28016685 O 30 29 2 2.993867052613 115.37940146 165.36804162 O 30 29 2 3.037245515328 115.32583929 46.15622695 O 30 29 2 3.033022900809 115.15032243 290.02330070 C 21 18 4 6.006908381369 128.37632796 332.60187144 C 48 21 18 2.627449039728 115.61777237 31.80351971 C 49 48 21 2.622984611217 120.25818546 81.99306195 C 50 49 48 2.617255955093 118.83901176 0.00000000 C 51 50 49 2.614992023482 121.90008060 0.38634647 C 48 21 18 2.623551192152 71.35109167 146.78325774 H 48 21 18 2.045499429707 84.32820466 271.14281737 H 49 48 21 2.045835154863 120.13025830 261.34082087 H 50 49 48 2.045930559419 121.73104285 179.03697274 H 52 51 50 2.045533921161 119.82602260 178.33844781 H 53 48 21 2.046478031546 120.23441354 71.91598825 C 47 30 29 7.858449364843 118.59705401 324.66379705 C 59 47 30 2.624931347591 59.87507438 98.14455061 C 60 59 47 2.621930005864 120.19411284 359.88793434 C 61 60 59 2.613867085728 118.69033006 359.87838098 C 62 61 60 2.612023014875 122.18448553 0.54926345 C 59 47 30 2.623004790955 60.19776180 277.96072594 H 59 47 30 2.044940656982 179.72964108 163.47511409 H 60 59 47 2.045204410384 120.69029823 179.73537517 H 61 60 59 2.045729391273 120.82941673 179.47378171 H 63 62 61 2.046372401201 120.05896121 178.64313324 H 64 59 47 2.045174013372 120.18652079 180.39834827 C 45 30 29 7.850232835929 130.85130568 159.56307250 C 70 45 30 2.623577243851 58.89282834 219.05095440 C 71 70 45 2.620451083825 120.23908445 0.23892085 C 72 71 70 2.614645480649 118.88039589 359.97105036 C 73 72 71 2.613980230981 121.98563131 359.51640622 C 70 45 30 2.621277129014 60.94219712 39.13888232 H 70 45 30 2.044554901487 179.00018333 210.01678441 H 71 70 45 2.045100321771 120.20569954 180.24739586 H 72 71 70 2.044808672352 121.65790097 180.15417469 H 74 73 72 2.042733093756 120.83988730 180.98656662 H 75 70 45 2.045318870084 120.10420036 179.69849875 Calling /home/mgcf/software-ws/orca/scripts/uma_xtb_solv optts_EXT.extinp.tmp -b 127.0.0.1:$myPort --device cuda -m uma-s-1p2 ... Model files detected. Switching to offline mode. ***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] 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 : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: 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) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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: 7.0.0 For citations please refer to: https://libxc.gitlab.io 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:48:35 2026 * Host name: compute-0-37 * Process ID: 3043087 * Working dir.: /scr/dsmall/605637 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: optts_EXT.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation ================================================================================ INPUT FILE ================================================================================ NAME = optts_EXT_xtb_1.inp | 1> ! XTB2 engrad | 2> | 3> %Maxcore 3000 | 4> %pal nprocs 4 end | 5> | 6> * xyzfile 1 1 optts_EXT.xyz | 7> | 8> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 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 ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 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 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 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, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/09/21 at 12:48:35.391 ID Z sym. atoms 1 6 C 1-6, 10, 14, 18, 19, 23, 24, 31, 32, 37, 41, 48-53, 59-64, 70-75 2 1 H 7-9, 11-13, 15-17, 20-22, 25-28, 38-40, 42-44, 54-58, 65-69, 76-80 3 79 Au 29 4 15 P 30 5 8 O 33-36, 45-47 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/mgcf/software-ws/orca/orca_6_1_1_linux_x86-64_shared_openmpi418/otool_xtb optts_EXT_xtb_1_XTB.xyz --grad -c 1 -u 0 -P 4 --namespace optts_EXT_xtb_1 --input optts_EXT_xtb_1_XTB.input.tmp --acc 0.200000 hostname : compute-0-37 calculation namespace : optts_EXT_xtb_1 coordinate file : optts_EXT_xtb_1_XTB.xyz omp threads : 4 ------------------------------------------------- | 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 221 : : # atomic orbitals 219 : : # shells 125 : : # electrons 230 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.2000000 : : -> integral cutoff 0.3198970E+02 : : -> integral neglect 0.2000000E-08 : : -> SCF convergence 0.2000000E-06 Eh : : -> wf. convergence 0.2000000E-04 e : : Broyden damping 0.4000000 : : net charge 1 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -127.6916225 -0.127692E+03 0.509E+00 2.00 0.0 T 2 -127.8726017 -0.180979E+00 0.293E+00 0.80 1.0 T 3 -127.8492152 0.233865E-01 0.136E+00 1.46 1.0 T 4 -127.9041091 -0.548939E-01 0.435E-01 1.07 1.0 T 5 -127.9086415 -0.453243E-02 0.201E-01 1.24 1.0 T 6 -127.9097533 -0.111175E-02 0.103E-01 1.20 1.0 T 7 -127.9099087 -0.155442E-03 0.639E-02 1.19 1.0 T 8 -127.9099369 -0.282101E-04 0.373E-02 1.20 1.0 T 9 -127.9100162 -0.792260E-04 0.145E-02 1.19 1.0 T 10 -127.9100306 -0.144499E-04 0.528E-03 1.20 2.1 T 11 -127.9100308 -0.149502E-06 0.246E-03 1.20 4.5 T 12 -127.9100309 -0.138022E-06 0.890E-04 1.20 12.6 T 13 -127.9100309 -0.905618E-08 0.362E-04 1.20 30.9 T 14 -127.9100309 -0.428108E-08 0.141E-04 1.20 79.4 T 15 -127.9100309 -0.822382E-09 0.564E-05 1.20 198.3 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8477872 -23.0695 ... ... ... ... 109 2.0000 -0.5015500 -13.6479 110 2.0000 -0.4998828 -13.6025 111 2.0000 -0.4980841 -13.5536 112 2.0000 -0.4950541 -13.4711 113 2.0000 -0.4882097 -13.2849 114 2.0000 -0.4805399 -13.0762 115 2.0000 -0.4720585 -12.8454 (HOMO) 116 -0.4280264 -11.6472 (LUMO) 117 -0.3659173 -9.9571 118 -0.3391961 -9.2300 119 -0.3336391 -9.0788 120 -0.3332950 -9.0694 ... ... ... 219 0.9818582 26.7177 ------------------------------------------------------------- HL-Gap 0.0440321 Eh 1.1982 eV Fermi-level -0.4500424 Eh -12.2463 eV SCC (total) 0 d, 0 h, 0 min, 0.268 sec SCC setup ... 0 min, 0.001 sec ( 0.395%) Dispersion ... 0 min, 0.002 sec ( 0.588%) classical contributions ... 0 min, 0.000 sec ( 0.081%) integral evaluation ... 0 min, 0.022 sec ( 8.334%) iterations ... 0 min, 0.178 sec ( 66.471%) molecular gradient ... 0 min, 0.063 sec ( 23.621%) printout ... 0 min, 0.001 sec ( 0.496%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.178608156382 Eh :: :: gradient norm 0.047096722264 Eh/a0 :: :: HOMO-LUMO gap 1.198173267530 eV :: ::.................................................:: :: SCC energy -127.905452582059 Eh :: :: -> isotropic ES 0.192549790753 Eh :: :: -> anisotropic ES -0.013941702582 Eh :: :: -> anisotropic XC 0.056530918486 Eh :: :: -> dispersion -0.108236082803 Eh :: :: repulsion energy 1.726844425677 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -126.178608156382 Eh | | GRADIENT NORM 0.047096722264 Eh/α | | HOMO-LUMO GAP 1.198173267530 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/09/21 at 12:48:35.709 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.317 sec * cpu-time: 0 d, 0 h, 0 min, 1.222 sec * ratio c/w: 3.857 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.268 sec * cpu-time: 0 d, 0 h, 0 min, 1.065 sec * ratio c/w: 3.969 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -126.178608156380 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : -0.08700 -1.04900 -1.53000 ----------------------------------------- Magnitude (a.u.) : 1.85711 Magnitude (Debye) : 4.72041 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002592002 0.001650284 0.011065975 2 C : -0.002955841 0.002221221 -0.012644174 3 C : 0.002398026 -0.000862093 0.002689350 4 C : 0.011453225 0.001722241 0.003445905 5 C : -0.005668693 -0.004224486 -0.006208269 6 C : 0.001530830 -0.003435178 0.007249373 7 H : -0.000323657 0.002051056 -0.000729223 8 H : 0.000348013 -0.000750362 -0.000351012 9 H : -0.000239090 0.001167928 -0.004070142 10 C : 0.000476397 0.004200980 0.000816600 11 H : -0.001793679 -0.000043404 -0.001415152 12 H : 0.000955675 0.000168027 -0.002412628 13 H : -0.000571727 0.001801700 -0.000043889 14 C : 0.001415553 -0.003929424 0.002102189 15 H : -0.000206931 -0.002034601 -0.000383188 16 H : 0.000536278 -0.000255421 -0.001238744 17 H : -0.001745437 -0.000666984 -0.001046153 18 C : -0.000130539 -0.007335867 0.002499734 19 C : -0.002837616 -0.001819588 0.004687539 20 H : 0.001038466 0.001725770 0.001991145 21 H : -0.000154880 -0.000367002 -0.000685487 22 H : -0.000689453 0.000178932 -0.003101199 23 C : -0.005811827 0.004639414 0.002394154 24 C : 0.004948691 -0.000277074 -0.004471334 25 H : -0.001011554 0.002668437 -0.001619967 26 H : -0.000018653 0.001211288 0.004446781 27 H : -0.000205142 -0.000532794 -0.002061752 28 H : -0.000822811 -0.001882784 0.000619495 29 Au : 0.000149982 -0.001271439 -0.001955838 30 P : -0.002009350 -0.001546414 0.003171225 31 C : 0.000778947 0.000507513 -0.010353019 32 C : 0.000593191 0.007744126 0.006717028 33 O : -0.003281445 0.003705198 0.005956705 34 O : 0.003474381 -0.005310458 -0.006481790 35 O : 0.004197667 -0.003467944 -0.006000042 36 O : -0.001608911 0.005362145 0.004546888 37 C : -0.001683526 0.000463498 0.008915980 38 H : -0.000422401 0.000818023 -0.000506948 39 H : 0.001123022 -0.000220949 -0.000151926 40 H : -0.000198478 -0.001141539 -0.000380967 41 C : -0.001702588 -0.007631271 -0.005580488 42 H : -0.000944615 0.000629723 -0.000028811 43 H : -0.000368290 -0.000231817 0.001191613 44 H : 0.000950683 0.000547216 -0.000188394 45 O : -0.001354236 0.000864415 0.000429852 46 O : 0.000106794 0.006165325 0.000470420 47 O : 0.003523740 0.003351847 -0.000793587 48 C : 0.001381296 -0.001963629 0.000835644 49 C : -0.000320865 0.000574750 -0.000871190 50 C : -0.002257506 0.003594981 0.000362304 51 C : 0.005964700 -0.009188489 -0.000898310 52 C : -0.002900641 0.004298655 -0.000084195 53 C : 0.000734211 -0.001032001 -0.000116300 54 H : 0.001764118 -0.001792109 0.000510324 55 H : 0.001653393 -0.000069646 -0.001690391 56 H : 0.000025448 0.001791543 -0.001718148 57 H : -0.001307890 0.000711195 0.002057576 58 H : -0.000075864 -0.001143623 0.002004015 59 C : -0.002220050 -0.000433362 -0.000058186 60 C : 0.000936467 -0.000007424 -0.000259951 61 C : 0.003520284 0.002532304 0.000924292 62 C : -0.009285381 -0.005741002 -0.001287379 63 C : 0.004504137 0.002127669 0.000253496 64 C : -0.000247195 -0.000385913 -0.000540437 65 H : -0.002008094 -0.001109983 0.000278425 66 H : -0.000384056 -0.002352892 0.000571673 67 H : 0.002261734 -0.000913990 0.000343878 68 H : -0.000066032 0.002235607 -0.000218406 69 H : -0.001850475 0.001091432 -0.000455850 70 C : -0.000533587 0.001686621 0.000957902 71 C : 0.000011286 -0.000832225 0.000026197 72 C : 0.002419707 -0.003911473 -0.001621993 73 C : -0.002850737 0.004436806 0.000338108 74 C : 0.002608415 -0.003256761 -0.001396425 75 C : -0.000462606 -0.000321481 -0.000169972 76 H : -0.000424057 0.002038102 0.001057625 77 H : -0.001611800 0.001110038 -0.000745842 78 H : -0.000768249 -0.000770743 -0.001815203 79 H : 0.001922110 0.000160278 0.001291127 80 H : 0.001221588 0.000509351 0.001631764 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000889 -0.0000001568 0.0000001448 Norm of the Cartesian gradient ... 0.0470967223 RMS gradient ... 0.0030400803 MAX gradient ... 0.0126441738 -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file optts_EXT_xtb_1.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019 15(3), 1652-1671 doi.org/10.1021/acs.jctc.8b01176 2. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. Extended tight-binding quantum chemistry methods WIRES Comput. Molec. Sci. 2020 11(2), e1493 doi.org/10.1002/wcms.1493 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 0.343 sec (= 0.006 min) XTB module ... 0.343 sec (= 0.006 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 684 msec ***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] 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 : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: 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) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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: 7.0.0 For citations please refer to: https://libxc.gitlab.io 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 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Sep 21 12:48:35 2026 * Host name: compute-0-37 * Process ID: 3043125 * Working dir.: /scr/dsmall/605637 *********************************** NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: optts_EXT.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: Bannwarth, C.; Ehlert S.; Grimme, S. J. Chem. Theory Comput. 2019, 15, 1652. ================================================================================ cite the ECPs for Au [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Au [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation ================================================================================ INPUT FILE ================================================================================ NAME = optts_EXT_xtb_2.inp | 1> ! XTB2 alpb(ch2cl2) engrad | 2> | 3> %Maxcore 3000 | 4> %pal nprocs 4 end | 5> | 6> * xyzfile 1 1 optts_EXT.xyz | 7> | 8> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'albert@albert-system' on 2024-07-22 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 ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 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 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 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, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/09/21 at 12:48:36.101 ID Z sym. atoms 1 6 C 1-6, 10, 14, 18, 19, 23, 24, 31, 32, 37, 41, 48-53, 59-64, 70-75 2 1 H 7-9, 11-13, 15-17, 20-22, 25-28, 38-40, 42-44, 54-58, 65-69, 76-80 3 79 Au 29 4 15 P 30 5 8 O 33-36, 45-47 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/mgcf/software-ws/orca/orca_6_1_1_linux_x86-64_shared_openmpi418/otool_xtb optts_EXT_xtb_2_XTB.xyz --grad -c 1 -u 0 -P 4 --namespace optts_EXT_xtb_2 --input optts_EXT_xtb_2_XTB.input.tmp --alpb CH2CL2 --acc 0.200000 hostname : compute-0-37 calculation namespace : optts_EXT_xtb_2 coordinate file : optts_EXT_xtb_2_XTB.xyz omp threads : 4 ------------------------------------------------- | 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 * Solvation model: ALPB Solvent CH2CL2 Parameter file internal GFN2-xTB/ALPB Dielectric constant 8.9300E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.1487E-03 Eh 2.6033E+00 kcal/mol Temperature 2.9815E+02 K Density 1.3300E+00 kg/L Solvent mass 8.4930E+01 g/mol Interaction kernel P16 Born radius scaling (c1) 1.5691E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 221 : : # atomic orbitals 219 : : # shells 125 : : # electrons 230 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.2000000 : : -> integral cutoff 0.3198970E+02 : : -> integral neglect 0.2000000E-08 : : -> SCF convergence 0.2000000E-06 Eh : : -> wf. convergence 0.2000000E-04 e : : Broyden damping 0.4000000 : : net charge 1 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -127.7887787 -0.127789E+03 0.514E+00 2.09 0.0 T 2 -127.9694514 -0.180673E+00 0.292E+00 0.95 1.0 T 3 -127.9487858 0.206655E-01 0.134E+00 1.66 1.0 T 4 -127.9981829 -0.493970E-01 0.426E-01 1.20 1.0 T 5 -128.0021884 -0.400552E-02 0.195E-01 1.36 1.0 T 6 -128.0031103 -0.921949E-03 0.111E-01 1.34 1.0 T 7 -128.0034741 -0.363752E-03 0.689E-02 1.31 1.0 T 8 -128.0035829 -0.108838E-03 0.313E-02 1.33 1.0 T 9 -128.0036111 -0.282077E-04 0.116E-02 1.32 1.0 T 10 -128.0036175 -0.634895E-05 0.505E-03 1.32 2.2 T 11 -128.0036177 -0.213978E-06 0.232E-03 1.32 4.8 T 12 -128.0036178 -0.100138E-06 0.101E-03 1.32 11.0 T 13 -128.0036178 -0.192605E-07 0.480E-04 1.32 23.3 T 14 -128.0036178 -0.787733E-08 0.167E-04 1.32 67.1 T 15 -128.0036178 -0.739874E-09 0.524E-05 1.32 213.3 T *** convergence criteria satisfied after 15 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7792845 -21.2054 ... ... ... ... 109 2.0000 -0.4326055 -11.7718 110 2.0000 -0.4300145 -11.7013 111 2.0000 -0.4286192 -11.6633 112 2.0000 -0.4235482 -11.5253 113 2.0000 -0.4185802 -11.3901 114 2.0000 -0.4150041 -11.2928 115 2.0000 -0.3925438 -10.6817 (HOMO) 116 -0.3438894 -9.3577 (LUMO) 117 -0.2832571 -7.7078 118 -0.2711167 -7.3775 119 -0.2643469 -7.1932 120 -0.2603706 -7.0850 ... ... ... 219 1.0519307 28.6245 ------------------------------------------------------------- HL-Gap 0.0486545 Eh 1.3240 eV Fermi-level -0.3682166 Eh -10.0197 eV SCC (total) 0 d, 0 h, 0 min, 0.274 sec SCC setup ... 0 min, 0.003 sec ( 1.133%) Dispersion ... 0 min, 0.003 sec ( 1.043%) classical contributions ... 0 min, 0.000 sec ( 0.075%) integral evaluation ... 0 min, 0.021 sec ( 7.567%) iterations ... 0 min, 0.178 sec ( 64.915%) molecular gradient ... 0 min, 0.068 sec ( 24.816%) printout ... 0 min, 0.001 sec ( 0.437%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -126.272195066059 Eh :: :: total w/o Gsasa/hb -126.223112984593 Eh :: :: gradient norm 0.045226010586 Eh/a0 :: :: HOMO-LUMO gap 1.323955150871 eV :: ::.................................................:: :: SCC energy -127.999039491736 Eh :: :: -> isotropic ES 0.201924017004 Eh :: :: -> anisotropic ES -0.016408452470 Eh :: :: -> anisotropic XC 0.057465036460 Eh :: :: -> dispersion -0.108106290495 Eh :: :: -> Gsolv -0.094880079889 Eh :: :: -> Gelec -0.045797998423 Eh :: :: -> Gsasa -0.053230778827 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004148697361 Eh :: :: repulsion energy 1.726844425677 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -126.272195066059 Eh | | GRADIENT NORM 0.045226010586 Eh/α | | HOMO-LUMO GAP 1.323955150871 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/09/21 at 12:48:36.429 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.327 sec * cpu-time: 0 d, 0 h, 0 min, 1.263 sec * ratio c/w: 3.858 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.275 sec * cpu-time: 0 d, 0 h, 0 min, 1.092 sec * ratio c/w: 3.969 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -126.272195066060 ------------------------- -------------------- ------------- DIPOLE MOMENT ------------- X Y Z Total Dipole Moment : 0.08400 -1.13600 -1.92100 ----------------------------------------- Magnitude (a.u.) : 2.23334 Magnitude (Debye) : 5.67669 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002069594 0.001552573 0.012381474 2 C : -0.003080320 0.002226562 -0.013688468 3 C : 0.002106609 -0.001857156 0.002081390 4 C : 0.012354822 0.000883836 0.004108565 5 C : -0.006397031 -0.004704010 -0.005497305 6 C : 0.002487623 -0.003823795 0.007485138 7 H : -0.000114411 0.001819305 -0.000779478 8 H : 0.000126518 -0.000407871 -0.000262501 9 H : -0.000288406 0.001247776 -0.003833634 10 C : 0.000257438 0.004187833 0.000409614 11 H : -0.001674158 0.000022138 -0.001330674 12 H : 0.001110573 0.000201977 -0.002354810 13 H : -0.000551803 0.001715027 0.000008395 14 C : 0.001169843 -0.003985784 0.001808867 15 H : -0.000011491 -0.002075428 -0.000371637 16 H : 0.000529054 -0.000278483 -0.001172858 17 H : -0.001545226 -0.000671149 -0.001142809 18 C : -0.000896432 -0.007430382 0.002163874 19 C : -0.002584077 -0.001329247 0.003947458 20 H : 0.000723282 0.001764028 0.001756783 21 H : 0.000060794 0.000144470 -0.000632612 22 H : -0.000490967 -0.000018374 -0.003086254 23 C : -0.006593300 0.004592084 0.003238369 24 C : 0.004806236 0.000270834 -0.004567274 25 H : -0.000919043 0.003126923 -0.001534881 26 H : 0.000092353 0.001522209 0.004853985 27 H : -0.000243063 -0.000243013 -0.001920789 28 H : -0.001030797 -0.001883722 0.000773321 29 Au : 0.000690916 -0.000314673 -0.000775415 30 P : -0.003279465 0.003587798 0.005314757 31 C : -0.001400078 0.002341313 -0.005643228 32 C : 0.002308441 0.004233716 0.003659621 33 O : -0.001456208 0.002225201 0.002565983 34 O : 0.001765202 -0.001889090 -0.004407026 35 O : 0.004531334 -0.003446381 -0.006162328 36 O : -0.002416610 0.005530114 0.004472414 37 C : -0.002016194 0.000964552 0.007779050 38 H : -0.000519373 0.000994255 -0.000550381 39 H : 0.001320254 -0.000080645 -0.000299968 40 H : -0.000358714 -0.001214796 -0.000494047 41 C : -0.000679687 -0.006838003 -0.004995022 42 H : -0.000958142 0.000948415 -0.000136104 43 H : -0.000259146 -0.000305317 0.001322278 44 H : 0.001130911 0.000543668 -0.000276704 45 O : -0.000262153 -0.004438770 -0.000822896 46 O : 0.001017838 0.003379848 -0.000248556 47 O : 0.004024323 0.002278223 -0.002501770 48 C : 0.000875970 -0.002253336 0.000686408 49 C : -0.000866167 0.000436666 -0.001025927 50 C : -0.002651448 0.003064706 0.000236417 51 C : 0.004733208 -0.007574247 -0.000896755 52 C : -0.003027560 0.004078753 -0.000133137 53 C : 0.000193862 -0.001022401 -0.000363390 54 H : 0.001762444 -0.001502981 0.000493328 55 H : 0.001702434 0.000011824 -0.001496145 56 H : 0.000098582 0.001704172 -0.001560377 57 H : -0.001374287 0.000682542 0.001731545 58 H : 0.000061100 -0.000996482 0.001735542 59 C : -0.002111724 -0.000317953 -0.000127383 60 C : 0.000960339 -0.000166275 -0.000393301 61 C : 0.003474981 0.002443686 0.000384173 62 C : -0.009199086 -0.005629579 -0.001249504 63 C : 0.004530206 0.002047627 0.000169768 64 C : -0.000137125 -0.000407086 -0.000557095 65 H : -0.001709322 -0.000930620 0.000339695 66 H : -0.000136863 -0.002216873 0.000625070 67 H : 0.002552198 -0.000966502 0.000406299 68 H : 0.000176075 0.002262241 -0.000222306 69 H : -0.001577443 0.000904760 -0.000322493 70 C : -0.000486903 0.001637088 0.000971410 71 C : 0.000071886 -0.000619211 0.000217889 72 C : 0.002498539 -0.004366269 -0.001385462 73 C : -0.003439620 0.006154585 0.001982568 74 C : 0.002509352 -0.003518705 -0.001460071 75 C : -0.000509644 -0.000186642 -0.000204012 76 H : -0.000344831 0.001659080 0.000814312 77 H : -0.001308937 0.000875230 -0.000686463 78 H : -0.000634060 -0.000743441 -0.001706901 79 H : 0.001784069 0.000040313 0.001085272 80 H : 0.001011302 0.000346739 0.001269118 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0004653890 -0.0000325113 0.0002081899 Norm of the Cartesian gradient ... 0.0452260106 RMS gradient ... 0.0029193264 MAX gradient ... 0.0136884680 -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file optts_EXT_xtb_2.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Bannwarth, C.; Ehlert, S.; Grimme, S. GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions J. Chem. Theory Comput. 2019 15(3), 1652-1671 doi.org/10.1021/acs.jctc.8b01176 2. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Bannwarth, C.; Caldeweyher, E.; Ehlert, S.; Hansen, A.; Pracht, P.; Seibert, J.; Spicher, S.; Grimme, S. Extended tight-binding quantum chemistry methods WIRES Comput. Molec. Sci. 2020 11(2), e1493 doi.org/10.1002/wcms.1493 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 0.346 sec (= 0.006 min) XTB module ... 0.346 sec (= 0.006 min) 100.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 681 msec External program completed successfully in 1.937 sec ------------------------------------------------- -------------------- FINAL SINGLE POINT ENERGY (From external program) -2321.430584190680 ------------------------------------------------- -------------------- ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000003452 0.000009053 -0.000025307 2 C : 0.000011130 -0.000027369 0.000040393 3 C : -0.000010855 0.000010873 -0.000008284 4 C : 0.000029131 -0.000012550 -0.000004054 5 C : -0.000005396 0.000024420 -0.000004479 6 C : -0.000011235 -0.000008341 -0.000002241 7 H : 0.000000560 0.000000208 0.000000457 8 H : 0.000000715 -0.000000973 -0.000000095 9 H : 0.000028007 -0.000008792 0.000017892 10 C : 0.000029463 0.000017581 0.000015466 11 H : -0.000000909 -0.000007894 -0.000004084 12 H : -0.000022978 -0.000003655 -0.000022659 13 H : -0.000006945 0.000001703 -0.000002882 14 C : -0.000017549 -0.000003185 -0.000009552 15 H : 0.000007851 0.000003026 0.000002633 16 H : -0.000005877 -0.000000424 0.000000725 17 H : 0.000000983 -0.000004112 -0.000001246 18 C : 0.000005740 0.000001494 0.000002176 19 C : -0.000004471 0.000000589 0.000001004 20 H : -0.000000173 -0.000000449 -0.000001063 21 H : 0.000003063 0.000002002 0.000002416 22 H : 0.000018088 -0.000002458 -0.000007019 23 C : -0.000021698 -0.000007705 0.000035287 24 C : -0.000015549 0.000019883 -0.000021553 25 H : -0.000008528 0.000002108 -0.000003433 26 H : -0.000010672 0.000008327 -0.000000614 27 H : -0.000001700 -0.000000348 -0.000000913 28 H : -0.000005060 0.000000209 -0.000001586 29 Au : 0.000031022 0.000008774 -0.000009532 30 P : -0.000014746 -0.000006369 0.000001603 31 C : 0.000000212 0.000000911 0.000001062 32 C : -0.000000386 -0.000001102 0.000000533 33 O : 0.000000086 -0.000002241 -0.000000516 34 O : 0.000001530 0.000000573 -0.000001657 35 O : 0.000000309 -0.000001289 -0.000001057 36 O : 0.000001090 0.000000961 -0.000001575 37 C : 0.000000117 -0.000000535 -0.000000514 38 H : 0.000000462 -0.000000529 -0.000000881 39 H : 0.000000169 -0.000000779 -0.000000822 40 H : 0.000000031 -0.000000583 -0.000000564 41 C : 0.000000889 -0.000000082 -0.000001002 42 H : 0.000000538 -0.000000156 -0.000001021 43 H : 0.000000166 0.000000072 -0.000000787 44 H : 0.000000096 -0.000000293 -0.000001426 45 O : -0.000003015 0.000001254 0.000000314 46 O : 0.000000405 -0.000001791 0.000006178 47 O : 0.000001725 -0.000002618 0.000003127 48 C : 0.000000146 -0.000000365 -0.000000653 49 C : -0.000000449 0.000000724 0.000002287 50 C : 0.000000053 0.000000548 0.000002977 51 C : 0.000000954 0.000003320 -0.000004715 52 C : -0.000000705 -0.000000527 0.000001175 53 C : -0.000001496 0.000000066 0.000000091 54 H : 0.000000271 -0.000000032 0.000000204 55 H : 0.000000185 -0.000000049 0.000000213 56 H : -0.000000748 -0.000004591 -0.000002274 57 H : 0.000000208 0.000000191 0.000000479 58 H : -0.000000229 -0.000001940 -0.000002287 59 C : -0.000000888 -0.000000637 0.000000137 60 C : -0.000000496 -0.000000044 0.000001051 61 C : -0.000000423 -0.000001008 0.000000913 62 C : -0.000000312 0.000002543 -0.000000525 63 C : -0.000000334 -0.000000802 0.000000166 64 C : -0.000000475 -0.000000525 0.000000538 65 H : 0.000000145 -0.000000618 -0.000000220 66 H : 0.000000357 -0.000001126 -0.000000244 67 H : 0.000000048 0.000000997 -0.000000226 68 H : -0.000000728 -0.000000033 0.000001242 69 H : 0.000000124 -0.000000672 0.000000102 70 C : -0.000000841 -0.000000091 0.000001355 71 C : -0.000000377 -0.000000241 0.000001178 72 C : -0.000000270 0.000000707 0.000001314 73 C : 0.000000768 -0.000000912 -0.000000216 74 C : -0.000000658 -0.000000170 0.000001092 75 C : -0.000000528 -0.000000434 0.000001051 76 H : -0.000000788 -0.000000303 0.000001336 77 H : -0.000000444 -0.000000510 0.000000862 78 H : -0.000000390 -0.000000069 0.000000624 79 H : -0.000000457 -0.000000417 0.000000923 80 H : -0.000000507 -0.000000382 0.000001206 Difference to translation invariance: : 0.0000000013 -0.0000000008 0.0000000034 Difference to rotation invariance: : 0.0004654109 -0.0000323471 0.0002079848 Norm of the Cartesian gradient ... 0.0001225407 RMS gradient ... 0.0000079100 MAX gradient ... 0.0000403933 *** OPTIMIZATION RUN DONE *** ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (4-process run) ---------------------------------------------------------------------------- Number of atoms ... 80 Central differences ... used Translation invariance ... used Number of displacements ... 480 - 6 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >optts.lastscf Integral program output ... >optts.lastint Gradient program output ... >optts.lastgrad Dipole moment program output ... >optts.lastmom List of participating nodes ... optts.hostnames << Calculating gradient on displaced geometry 2 (of 474) >> << Calculating gradient on displaced geometry 4 (of 474) >> << Calculating gradient on displaced geometry 3 (of 474) >> << Calculating gradient on displaced geometry 1 (of 474) >> << Calculating gradient on displaced geometry 5 (of 474) >> << Calculating gradient on displaced geometry 6 (of 474) >> << Calculating gradient on displaced geometry 7 (of 474) >> << Calculating gradient on displaced geometry 8 (of 474) >> << Calculating gradient on displaced geometry 9 (of 474) >> << Calculating gradient on displaced geometry 10 (of 474) >> << Calculating gradient on displaced geometry 11 (of 474) >> << Calculating gradient on displaced geometry 12 (of 474) >> << Calculating 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on displaced geometry 127 (of 474) >> << Calculating gradient on displaced geometry 128 (of 474) >> << Calculating gradient on displaced geometry 129 (of 474) >> << Calculating gradient on displaced geometry 130 (of 474) >> << Calculating gradient on displaced geometry 131 (of 474) >> << Calculating gradient on displaced geometry 132 (of 474) >> << Calculating gradient on displaced geometry 133 (of 474) >> << Calculating gradient on displaced geometry 134 (of 474) >> << Calculating gradient on displaced geometry 135 (of 474) >> << Calculating gradient on displaced geometry 136 (of 474) >> << Calculating gradient on displaced geometry 137 (of 474) >> << Calculating gradient on displaced geometry 138 (of 474) >> << Calculating gradient on displaced geometry 139 (of 474) >> << Calculating gradient on displaced geometry 140 (of 474) >> << Calculating gradient on displaced geometry 141 (of 474) >> << Calculating gradient on displaced geometry 142 (of 474) >> << Calculating gradient on displaced geometry 143 (of 474) >> << Calculating gradient on displaced geometry 144 (of 474) >> << Calculating gradient on displaced geometry 145 (of 474) >> << Calculating gradient on displaced geometry 146 (of 474) >> << Calculating gradient on displaced geometry 147 (of 474) >> << Calculating gradient on displaced geometry 148 (of 474) >> << Calculating gradient on displaced geometry 149 (of 474) >> << Calculating gradient on displaced geometry 150 (of 474) >> << Calculating gradient on displaced geometry 151 (of 474) >> << Calculating gradient on displaced geometry 152 (of 474) >> << Calculating gradient on displaced geometry 153 (of 474) >> << Calculating gradient on displaced geometry 154 (of 474) >> << Calculating gradient on displaced geometry 155 (of 474) >> << Calculating gradient on displaced geometry 156 (of 474) >> << Calculating gradient on displaced geometry 157 (of 474) >> << Calculating gradient on displaced geometry 158 (of 474) >> << Calculating gradient on displaced geometry 159 (of 474) >> << Calculating gradient on displaced geometry 160 (of 474) >> << Calculating gradient on displaced geometry 161 (of 474) >> << Calculating gradient on displaced geometry 162 (of 474) >> << Calculating gradient on displaced geometry 163 (of 474) >> << Calculating gradient on displaced geometry 164 (of 474) >> << Calculating gradient on displaced geometry 165 (of 474) >> << Calculating gradient on displaced geometry 166 (of 474) >> << Calculating gradient on displaced geometry 167 (of 474) >> << Calculating gradient on displaced geometry 168 (of 474) >> << Calculating gradient on displaced geometry 169 (of 474) >> << Calculating gradient on displaced geometry 170 (of 474) >> << Calculating gradient on displaced geometry 171 (of 474) >> << Calculating gradient on displaced geometry 172 (of 474) >> << Calculating gradient on displaced geometry 173 (of 474) >> << Calculating gradient on displaced geometry 174 (of 474) >> << Calculating gradient on displaced geometry 175 (of 474) >> << Calculating gradient on displaced geometry 176 (of 474) >> << Calculating gradient on displaced geometry 177 (of 474) >> << Calculating gradient on displaced geometry 178 (of 474) >> << Calculating gradient on displaced geometry 179 (of 474) >> << Calculating gradient on displaced geometry 180 (of 474) >> << Calculating gradient on displaced geometry 181 (of 474) >> << Calculating gradient on displaced geometry 182 (of 474) >> << Calculating gradient on displaced geometry 183 (of 474) >> << Calculating gradient on displaced geometry 184 (of 474) >> << Calculating gradient on displaced geometry 185 (of 474) >> << Calculating gradient on displaced geometry 186 (of 474) >> << Calculating gradient on displaced geometry 187 (of 474) >> << Calculating gradient on displaced geometry 188 (of 474) >> << Calculating gradient on displaced geometry 189 (of 474) >> << Calculating gradient on displaced geometry 190 (of 474) >> << Calculating gradient on displaced geometry 191 (of 474) >> << Calculating gradient on displaced geometry 192 (of 474) >> << Calculating gradient on displaced geometry 193 (of 474) >> << Calculating gradient on displaced geometry 194 (of 474) >> << Calculating gradient on displaced geometry 195 (of 474) >> << Calculating gradient on displaced geometry 196 (of 474) >> << Calculating gradient on displaced geometry 197 (of 474) >> << Calculating gradient on displaced geometry 198 (of 474) >> << Calculating gradient on displaced geometry 199 (of 474) >> << Calculating gradient on displaced geometry 200 (of 474) >> << Calculating gradient on displaced geometry 201 (of 474) >> << Calculating gradient on displaced geometry 202 (of 474) >> << Calculating gradient on displaced geometry 203 (of 474) >> << Calculating gradient on displaced geometry 204 (of 474) >> << Calculating gradient on displaced geometry 205 (of 474) >> << Calculating gradient on displaced geometry 206 (of 474) >> << Calculating gradient on displaced geometry 207 (of 474) >> << Calculating gradient on displaced geometry 208 (of 474) >> << Calculating gradient on displaced geometry 209 (of 474) >> << Calculating gradient on displaced geometry 210 (of 474) >> << Calculating gradient on displaced geometry 211 (of 474) >> << Calculating gradient on displaced geometry 212 (of 474) >> << Calculating gradient on displaced geometry 213 (of 474) >> << Calculating gradient on displaced geometry 214 (of 474) >> << Calculating gradient on displaced geometry 215 (of 474) >> << Calculating gradient on displaced geometry 216 (of 474) >> << Calculating gradient on displaced geometry 217 (of 474) >> << Calculating gradient on displaced geometry 218 (of 474) >> << Calculating gradient on displaced geometry 219 (of 474) >> << Calculating gradient on displaced geometry 220 (of 474) >> << Calculating gradient on displaced geometry 221 (of 474) >> << Calculating gradient on displaced geometry 222 (of 474) >> << Calculating gradient on displaced geometry 223 (of 474) >> << Calculating gradient on displaced geometry 224 (of 474) >> << Calculating gradient on displaced geometry 225 (of 474) >> << Calculating gradient on displaced geometry 226 (of 474) >> << Calculating gradient on displaced geometry 227 (of 474) >> << Calculating gradient on displaced geometry 228 (of 474) >> << Calculating gradient on displaced geometry 229 (of 474) >> << Calculating gradient on displaced geometry 230 (of 474) >> << Calculating gradient on displaced geometry 231 (of 474) >> << Calculating gradient on displaced geometry 232 (of 474) >> << Calculating gradient on displaced geometry 233 (of 474) >> << Calculating gradient on displaced geometry 234 (of 474) >> << Calculating gradient on displaced geometry 235 (of 474) >> << Calculating gradient on displaced geometry 236 (of 474) >> << Calculating gradient on displaced geometry 237 (of 474) >> << Calculating gradient on displaced geometry 238 (of 474) >> << Calculating gradient on displaced geometry 239 (of 474) >> << Calculating gradient on displaced geometry 240 (of 474) >> << Calculating gradient on displaced geometry 241 (of 474) >> << Calculating gradient on displaced geometry 242 (of 474) >> << Calculating gradient on displaced geometry 243 (of 474) >> << Calculating gradient on displaced geometry 245 (of 474) >> << Calculating gradient on displaced geometry 244 (of 474) >> << Calculating gradient on displaced geometry 246 (of 474) >> << Calculating gradient on displaced geometry 247 (of 474) >> << Calculating gradient on displaced geometry 248 (of 474) >> << Calculating gradient on displaced geometry 249 (of 474) >> << Calculating gradient on displaced geometry 250 (of 474) >> << Calculating gradient on displaced geometry 251 (of 474) >> << Calculating gradient on displaced geometry 252 (of 474) >> << Calculating gradient on displaced geometry 253 (of 474) >> << Calculating gradient on displaced geometry 254 (of 474) >> << Calculating gradient on displaced geometry 255 (of 474) >> << Calculating gradient on displaced geometry 256 (of 474) >> << Calculating gradient on displaced geometry 257 (of 474) >> << Calculating gradient on displaced geometry 258 (of 474) >> << Calculating gradient on displaced geometry 259 (of 474) >> << Calculating gradient on displaced geometry 260 (of 474) >> << Calculating gradient on displaced geometry 261 (of 474) >> << Calculating gradient on displaced geometry 262 (of 474) >> << Calculating gradient on displaced geometry 263 (of 474) >> << Calculating gradient on displaced geometry 264 (of 474) >> << Calculating gradient on displaced geometry 265 (of 474) >> << Calculating gradient on displaced geometry 266 (of 474) >> << Calculating gradient on displaced geometry 267 (of 474) >> << Calculating gradient on displaced geometry 268 (of 474) >> << Calculating gradient on displaced geometry 269 (of 474) >> << Calculating gradient on displaced geometry 270 (of 474) >> << Calculating gradient on displaced geometry 271 (of 474) >> << Calculating gradient on displaced geometry 272 (of 474) >> << Calculating gradient on displaced geometry 273 (of 474) >> << Calculating gradient on displaced geometry 274 (of 474) >> << Calculating gradient on displaced geometry 275 (of 474) >> << Calculating gradient on displaced geometry 276 (of 474) >> << Calculating gradient on displaced geometry 277 (of 474) >> << Calculating gradient on displaced geometry 278 (of 474) >> << Calculating gradient on displaced geometry 279 (of 474) >> << Calculating gradient on displaced geometry 280 (of 474) >> << Calculating gradient on displaced geometry 281 (of 474) >> << Calculating gradient on displaced geometry 282 (of 474) >> << Calculating gradient on displaced geometry 283 (of 474) >> << Calculating gradient on displaced geometry 284 (of 474) >> << Calculating gradient on displaced geometry 285 (of 474) >> << Calculating gradient on displaced geometry 286 (of 474) >> << Calculating gradient on displaced geometry 287 (of 474) >> << Calculating gradient on displaced geometry 288 (of 474) >> << Calculating gradient on displaced geometry 289 (of 474) >> << Calculating gradient on displaced geometry 290 (of 474) >> << Calculating gradient on displaced geometry 291 (of 474) >> << Calculating gradient on displaced geometry 292 (of 474) >> << Calculating gradient on displaced geometry 293 (of 474) >> << Calculating gradient on displaced geometry 294 (of 474) >> << Calculating gradient on displaced geometry 295 (of 474) >> << Calculating gradient on displaced geometry 296 (of 474) >> << Calculating gradient on displaced geometry 297 (of 474) >> << Calculating gradient on displaced geometry 298 (of 474) >> << Calculating gradient on displaced geometry 299 (of 474) >> << Calculating gradient on displaced geometry 300 (of 474) >> << Calculating gradient on displaced geometry 301 (of 474) >> << Calculating gradient on displaced geometry 302 (of 474) >> << Calculating gradient on displaced geometry 303 (of 474) >> << Calculating gradient on displaced geometry 304 (of 474) >> << Calculating gradient on displaced geometry 305 (of 474) >> << Calculating gradient on displaced geometry 306 (of 474) >> << Calculating gradient on displaced geometry 307 (of 474) >> << Calculating gradient on displaced geometry 308 (of 474) >> << Calculating gradient on displaced geometry 309 (of 474) >> << Calculating gradient on displaced geometry 310 (of 474) >> << Calculating gradient on displaced geometry 311 (of 474) >> << Calculating gradient on displaced geometry 312 (of 474) >> << Calculating gradient on displaced geometry 313 (of 474) >> << Calculating gradient on displaced geometry 314 (of 474) >> << Calculating gradient on displaced geometry 315 (of 474) >> << Calculating gradient on displaced geometry 316 (of 474) >> << Calculating gradient on displaced geometry 317 (of 474) >> << Calculating gradient on displaced geometry 318 (of 474) >> << Calculating gradient on displaced geometry 319 (of 474) >> << Calculating gradient on displaced geometry 320 (of 474) >> << Calculating gradient on displaced geometry 321 (of 474) >> << Calculating gradient on displaced geometry 322 (of 474) >> << Calculating gradient on displaced geometry 323 (of 474) >> << Calculating gradient on displaced geometry 325 (of 474) >> << Calculating gradient on displaced geometry 324 (of 474) >> << Calculating gradient on displaced geometry 326 (of 474) >> << Calculating gradient on displaced geometry 327 (of 474) >> << Calculating gradient on displaced geometry 328 (of 474) >> << Calculating gradient on displaced geometry 329 (of 474) >> << Calculating gradient on displaced geometry 330 (of 474) >> << Calculating gradient on displaced geometry 331 (of 474) >> << Calculating gradient on displaced geometry 332 (of 474) >> << Calculating gradient on displaced geometry 333 (of 474) >> << Calculating gradient on displaced geometry 334 (of 474) >> << Calculating gradient on displaced geometry 335 (of 474) >> << Calculating gradient on displaced geometry 336 (of 474) >> << Calculating gradient on displaced geometry 337 (of 474) >> << Calculating gradient on displaced geometry 338 (of 474) >> << Calculating gradient on displaced geometry 339 (of 474) >> << Calculating gradient on displaced geometry 340 (of 474) >> << Calculating gradient on displaced geometry 341 (of 474) >> << Calculating gradient on displaced geometry 342 (of 474) >> << Calculating gradient on displaced geometry 343 (of 474) >> << Calculating gradient on displaced geometry 344 (of 474) >> << Calculating gradient on displaced geometry 345 (of 474) >> << Calculating gradient on displaced geometry 346 (of 474) >> << Calculating gradient on displaced geometry 347 (of 474) >> << Calculating gradient on displaced geometry 348 (of 474) >> << Calculating gradient on displaced geometry 349 (of 474) >> << Calculating gradient on displaced geometry 350 (of 474) >> << Calculating gradient on displaced geometry 351 (of 474) >> << Calculating gradient on displaced geometry 352 (of 474) >> << Calculating gradient on displaced geometry 353 (of 474) >> << Calculating gradient on displaced geometry 354 (of 474) >> << Calculating gradient on displaced geometry 355 (of 474) >> << Calculating gradient on displaced geometry 356 (of 474) >> << Calculating gradient on displaced geometry 357 (of 474) >> << Calculating gradient on displaced geometry 358 (of 474) >> << Calculating gradient on displaced geometry 359 (of 474) >> << Calculating gradient on displaced geometry 360 (of 474) >> << Calculating gradient on displaced geometry 361 (of 474) >> << Calculating gradient on displaced geometry 362 (of 474) >> << Calculating gradient on displaced geometry 363 (of 474) >> << Calculating gradient on displaced geometry 364 (of 474) >> << Calculating gradient on displaced geometry 365 (of 474) >> << Calculating gradient on displaced geometry 366 (of 474) >> << Calculating gradient on displaced geometry 367 (of 474) >> << Calculating gradient on displaced geometry 368 (of 474) >> << Calculating gradient on displaced geometry 369 (of 474) >> << Calculating gradient on displaced geometry 370 (of 474) >> << Calculating gradient on displaced geometry 371 (of 474) >> << Calculating gradient on displaced geometry 372 (of 474) >> << Calculating gradient on displaced geometry 373 (of 474) >> << Calculating gradient on displaced geometry 374 (of 474) >> << Calculating gradient on displaced geometry 375 (of 474) >> << Calculating gradient on displaced geometry 376 (of 474) >> << Calculating gradient on displaced geometry 377 (of 474) >> << Calculating gradient on displaced geometry 378 (of 474) >> << Calculating gradient on displaced geometry 379 (of 474) >> << Calculating gradient on displaced geometry 380 (of 474) >> << Calculating gradient on displaced geometry 381 (of 474) >> << Calculating gradient on displaced geometry 382 (of 474) >> << Calculating gradient on displaced geometry 383 (of 474) >> << Calculating gradient on displaced geometry 384 (of 474) >> << Calculating gradient on displaced geometry 385 (of 474) >> << Calculating gradient on displaced geometry 386 (of 474) >> << Calculating gradient on displaced geometry 387 (of 474) >> << Calculating gradient on displaced geometry 388 (of 474) >> << Calculating gradient on displaced geometry 389 (of 474) >> << Calculating gradient on displaced geometry 390 (of 474) >> << Calculating gradient on displaced geometry 391 (of 474) >> << Calculating gradient on displaced geometry 392 (of 474) >> << Calculating gradient on displaced geometry 393 (of 474) >> << Calculating gradient on displaced geometry 394 (of 474) >> << Calculating gradient on displaced geometry 395 (of 474) >> << Calculating gradient on displaced geometry 396 (of 474) >> << Calculating gradient on displaced geometry 397 (of 474) >> << Calculating gradient on displaced geometry 398 (of 474) >> << Calculating gradient on displaced geometry 399 (of 474) >> << Calculating gradient on displaced geometry 400 (of 474) >> << Calculating gradient on displaced geometry 401 (of 474) >> << Calculating gradient on displaced geometry 402 (of 474) >> << Calculating gradient on displaced geometry 403 (of 474) >> << Calculating gradient on displaced geometry 404 (of 474) >> << Calculating gradient on displaced geometry 405 (of 474) >> << Calculating gradient on displaced geometry 406 (of 474) >> << Calculating gradient on displaced geometry 407 (of 474) >> << Calculating gradient on displaced geometry 408 (of 474) >> << Calculating gradient on displaced geometry 409 (of 474) >> << Calculating gradient on displaced geometry 410 (of 474) >> << Calculating gradient on displaced geometry 411 (of 474) >> << Calculating gradient on displaced geometry 412 (of 474) >> << Calculating gradient on displaced geometry 413 (of 474) >> << Calculating gradient on displaced geometry 414 (of 474) >> << Calculating gradient on displaced geometry 415 (of 474) >> << Calculating gradient on displaced geometry 416 (of 474) >> << Calculating gradient on displaced geometry 417 (of 474) >> << Calculating gradient on displaced geometry 418 (of 474) >> << Calculating gradient on displaced geometry 419 (of 474) >> << Calculating gradient on displaced geometry 420 (of 474) >> << Calculating gradient on displaced geometry 421 (of 474) >> << Calculating gradient on displaced geometry 422 (of 474) >> << Calculating gradient on displaced geometry 423 (of 474) >> << Calculating gradient on displaced geometry 424 (of 474) >> << Calculating gradient on displaced geometry 425 (of 474) >> << Calculating gradient on displaced geometry 426 (of 474) >> << Calculating gradient on displaced geometry 427 (of 474) >> << Calculating gradient on displaced geometry 428 (of 474) >> << Calculating gradient on displaced geometry 429 (of 474) >> << Calculating gradient on displaced geometry 430 (of 474) >> << Calculating gradient on displaced geometry 431 (of 474) >> << Calculating gradient on displaced geometry 432 (of 474) >> << Calculating gradient on displaced geometry 433 (of 474) >> << Calculating gradient on displaced geometry 434 (of 474) >> << Calculating gradient on displaced geometry 435 (of 474) >> << Calculating gradient on displaced geometry 436 (of 474) >> << Calculating gradient on displaced geometry 437 (of 474) >> << Calculating gradient on displaced geometry 438 (of 474) >> << Calculating gradient on displaced geometry 439 (of 474) >> << Calculating gradient on displaced geometry 440 (of 474) >> << Calculating gradient on displaced geometry 441 (of 474) >> << Calculating gradient on displaced geometry 442 (of 474) >> << Calculating gradient on displaced geometry 443 (of 474) >> << Calculating gradient on displaced geometry 444 (of 474) >> << Calculating gradient on displaced geometry 445 (of 474) >> << Calculating gradient on displaced geometry 446 (of 474) >> << Calculating gradient on displaced geometry 447 (of 474) >> << Calculating gradient on displaced geometry 448 (of 474) >> << Calculating gradient on displaced geometry 449 (of 474) >> << Calculating gradient on displaced geometry 450 (of 474) >> << Calculating gradient on displaced geometry 452 (of 474) >> << Calculating gradient on displaced geometry 451 (of 474) >> << Calculating gradient on displaced geometry 453 (of 474) >> << Calculating gradient on displaced geometry 454 (of 474) >> << Calculating gradient on displaced geometry 455 (of 474) >> << Calculating gradient on displaced geometry 456 (of 474) >> << Calculating gradient on displaced geometry 457 (of 474) >> << Calculating gradient on displaced geometry 458 (of 474) >> << Calculating gradient on displaced geometry 459 (of 474) >> << Calculating gradient on displaced geometry 460 (of 474) >> << Calculating gradient on displaced geometry 461 (of 474) >> << Calculating gradient on displaced geometry 462 (of 474) >> << Calculating gradient on displaced geometry 463 (of 474) >> << Calculating gradient on displaced geometry 464 (of 474) >> << Calculating gradient on displaced geometry 465 (of 474) >> << Calculating gradient on displaced geometry 466 (of 474) >> << Calculating gradient on displaced geometry 467 (of 474) >> << Calculating gradient on displaced geometry 468 (of 474) >> << Calculating gradient on displaced geometry 469 (of 474) >> << Calculating gradient on displaced geometry 470 (of 474) >> << Calculating gradient on displaced geometry 471 (of 474) >> << Calculating gradient on displaced geometry 472 (of 474) >> << Calculating gradient on displaced geometry 473 (of 474) >> << Calculating gradient on displaced geometry 474 (of 474) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -215.51 cm**-1 ***imaginary mode*** 7: 10.30 cm**-1 8: 17.94 cm**-1 9: 20.32 cm**-1 10: 21.72 cm**-1 11: 24.62 cm**-1 12: 28.65 cm**-1 13: 31.82 cm**-1 14: 35.92 cm**-1 15: 40.75 cm**-1 16: 41.15 cm**-1 17: 44.37 cm**-1 18: 51.84 cm**-1 19: 52.63 cm**-1 20: 57.96 cm**-1 21: 61.81 cm**-1 22: 69.74 cm**-1 23: 77.94 cm**-1 24: 79.32 cm**-1 25: 82.04 cm**-1 26: 86.52 cm**-1 27: 88.30 cm**-1 28: 106.76 cm**-1 29: 113.96 cm**-1 30: 135.09 cm**-1 31: 136.96 cm**-1 32: 137.76 cm**-1 33: 143.61 cm**-1 34: 148.89 cm**-1 35: 151.32 cm**-1 36: 161.25 cm**-1 37: 171.40 cm**-1 38: 175.93 cm**-1 39: 191.77 cm**-1 40: 196.96 cm**-1 41: 200.74 cm**-1 42: 213.14 cm**-1 43: 224.19 cm**-1 44: 231.42 cm**-1 45: 238.63 cm**-1 46: 260.32 cm**-1 47: 281.39 cm**-1 48: 287.66 cm**-1 49: 306.73 cm**-1 50: 321.44 cm**-1 51: 325.73 cm**-1 52: 338.34 cm**-1 53: 342.82 cm**-1 54: 347.60 cm**-1 55: 358.28 cm**-1 56: 400.13 cm**-1 57: 421.20 cm**-1 58: 422.74 cm**-1 59: 425.62 cm**-1 60: 430.85 cm**-1 61: 432.42 cm**-1 62: 435.12 cm**-1 63: 440.41 cm**-1 64: 445.81 cm**-1 65: 468.15 cm**-1 66: 471.25 cm**-1 67: 495.79 cm**-1 68: 513.14 cm**-1 69: 516.71 cm**-1 70: 520.35 cm**-1 71: 556.87 cm**-1 72: 561.35 cm**-1 73: 574.93 cm**-1 74: 594.04 cm**-1 75: 609.00 cm**-1 76: 613.55 cm**-1 77: 624.75 cm**-1 78: 625.85 cm**-1 79: 627.35 cm**-1 80: 631.81 cm**-1 81: 664.95 cm**-1 82: 709.38 cm**-1 83: 712.90 cm**-1 84: 716.07 cm**-1 85: 731.35 cm**-1 86: 748.04 cm**-1 87: 770.76 cm**-1 88: 771.17 cm**-1 89: 773.74 cm**-1 90: 782.60 cm**-1 91: 798.24 cm**-1 92: 808.38 cm**-1 93: 817.47 cm**-1 94: 840.13 cm**-1 95: 852.59 cm**-1 96: 857.70 cm**-1 97: 859.35 cm**-1 98: 865.68 cm**-1 99: 886.05 cm**-1 100: 892.85 cm**-1 101: 914.49 cm**-1 102: 920.10 cm**-1 103: 930.52 cm**-1 104: 939.68 cm**-1 105: 940.05 cm**-1 106: 953.41 cm**-1 107: 957.96 cm**-1 108: 962.05 cm**-1 109: 967.45 cm**-1 110: 977.99 cm**-1 111: 984.62 cm**-1 112: 1003.73 cm**-1 113: 1004.32 cm**-1 114: 1009.54 cm**-1 115: 1010.69 cm**-1 116: 1016.84 cm**-1 117: 1022.35 cm**-1 118: 1023.02 cm**-1 119: 1024.08 cm**-1 120: 1029.00 cm**-1 121: 1030.04 cm**-1 122: 1033.12 cm**-1 123: 1036.28 cm**-1 124: 1037.29 cm**-1 125: 1041.74 cm**-1 126: 1048.78 cm**-1 127: 1050.72 cm**-1 128: 1052.69 cm**-1 129: 1056.65 cm**-1 130: 1068.83 cm**-1 131: 1079.61 cm**-1 132: 1082.45 cm**-1 133: 1097.77 cm**-1 134: 1098.83 cm**-1 135: 1105.33 cm**-1 136: 1105.77 cm**-1 137: 1126.62 cm**-1 138: 1144.37 cm**-1 139: 1162.40 cm**-1 140: 1167.52 cm**-1 141: 1167.98 cm**-1 142: 1169.00 cm**-1 143: 1171.22 cm**-1 144: 1172.75 cm**-1 145: 1177.57 cm**-1 146: 1181.24 cm**-1 147: 1188.62 cm**-1 148: 1200.99 cm**-1 149: 1206.45 cm**-1 150: 1206.88 cm**-1 151: 1210.71 cm**-1 152: 1215.71 cm**-1 153: 1220.05 cm**-1 154: 1240.21 cm**-1 155: 1248.96 cm**-1 156: 1277.16 cm**-1 157: 1284.40 cm**-1 158: 1304.45 cm**-1 159: 1305.61 cm**-1 160: 1307.50 cm**-1 161: 1309.80 cm**-1 162: 1311.16 cm**-1 163: 1328.44 cm**-1 164: 1336.27 cm**-1 165: 1338.49 cm**-1 166: 1339.73 cm**-1 167: 1346.92 cm**-1 168: 1355.88 cm**-1 169: 1366.75 cm**-1 170: 1390.85 cm**-1 171: 1394.71 cm**-1 172: 1427.50 cm**-1 173: 1444.91 cm**-1 174: 1445.92 cm**-1 175: 1450.39 cm**-1 176: 1456.61 cm**-1 177: 1459.24 cm**-1 178: 1468.28 cm**-1 179: 1470.88 cm**-1 180: 1471.83 cm**-1 181: 1476.52 cm**-1 182: 1476.75 cm**-1 183: 1480.88 cm**-1 184: 1481.78 cm**-1 185: 1492.66 cm**-1 186: 1494.91 cm**-1 187: 1494.99 cm**-1 188: 1499.29 cm**-1 189: 1526.79 cm**-1 190: 1528.86 cm**-1 191: 1533.75 cm**-1 192: 1577.57 cm**-1 193: 1621.79 cm**-1 194: 1660.69 cm**-1 195: 1661.05 cm**-1 196: 1663.05 cm**-1 197: 1666.46 cm**-1 198: 1667.79 cm**-1 199: 1671.32 cm**-1 200: 1674.69 cm**-1 201: 1773.30 cm**-1 202: 1800.80 cm**-1 203: 3035.80 cm**-1 204: 3046.14 cm**-1 205: 3061.06 cm**-1 206: 3079.18 cm**-1 207: 3079.45 cm**-1 208: 3087.30 cm**-1 209: 3088.73 cm**-1 210: 3108.63 cm**-1 211: 3111.68 cm**-1 212: 3133.40 cm**-1 213: 3137.77 cm**-1 214: 3147.70 cm**-1 215: 3157.51 cm**-1 216: 3158.85 cm**-1 217: 3159.38 cm**-1 218: 3161.22 cm**-1 219: 3169.07 cm**-1 220: 3173.90 cm**-1 221: 3187.29 cm**-1 222: 3189.79 cm**-1 223: 3191.47 cm**-1 224: 3192.89 cm**-1 225: 3194.23 cm**-1 226: 3194.52 cm**-1 227: 3195.27 cm**-1 228: 3198.31 cm**-1 229: 3200.91 cm**-1 230: 3204.54 cm**-1 231: 3205.04 cm**-1 232: 3210.71 cm**-1 233: 3211.45 cm**-1 234: 3211.46 cm**-1 235: 3215.51 cm**-1 236: 3217.83 cm**-1 237: 3219.02 cm**-1 238: 3225.48 cm**-1 239: 3260.43 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 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0.000393 0.013303 -0.353922 0.183437 0.000059 227 -0.170830 0.000249 0.007285 -0.194346 0.098920 0.000032 228 0.024393 -0.004201 -0.010476 0.419761 -0.113232 -0.000152 229 -0.014859 0.002986 0.007349 -0.296070 0.079078 0.000111 230 0.012724 -0.001835 -0.004643 0.185324 -0.050625 -0.000061 231 -0.184900 -0.005231 -0.004106 0.322677 -0.051650 -0.000038 232 -0.116707 -0.003344 -0.002686 0.207722 -0.032944 -0.000026 233 -0.292711 -0.008314 -0.006442 0.514229 -0.082026 -0.000058 234 0.102329 -0.005688 -0.012849 0.241386 0.687896 -0.000463 235 -0.069753 0.003969 0.008871 -0.166774 -0.476813 0.000314 236 0.044117 -0.002371 -0.005449 0.102029 0.289524 -0.000194 237 -0.107547 -0.002037 0.002995 -0.056790 0.186901 -0.000441 238 -0.060873 -0.001240 0.001597 -0.029630 0.111720 -0.000256 239 -0.161440 -0.003113 0.004404 -0.083081 0.285469 -0.000703 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 10.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 8: 17.94 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 9: 20.32 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 10: 21.72 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 11: 24.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 12: 28.65 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 13: 31.82 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 14: 35.92 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 15: 40.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 16: 41.15 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 17: 44.37 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 18: 51.84 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 19: 52.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 20: 57.96 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 21: 61.81 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 22: 69.74 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 23: 77.94 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 24: 79.32 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 25: 82.04 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 26: 86.52 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 27: 88.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 28: 106.76 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 29: 113.96 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 30: 135.09 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 31: 136.96 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 32: 137.76 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 33: 143.61 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 34: 148.89 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 35: 151.32 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 36: 161.25 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 37: 171.40 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 38: 175.93 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 39: 191.77 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 40: 196.96 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 41: 200.74 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 42: 213.14 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 43: 224.19 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 44: 231.42 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 45: 238.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 46: 260.32 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 47: 281.39 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 48: 287.66 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 49: 306.73 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 50: 321.44 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 51: 325.73 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 52: 338.34 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 53: 342.82 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 54: 347.60 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 55: 358.28 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 56: 400.13 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 57: 421.20 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 58: 422.74 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 59: 425.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 60: 430.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 61: 432.42 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 62: 435.12 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 63: 440.41 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 64: 445.81 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 65: 468.15 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 66: 471.25 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 67: 495.79 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 68: 513.14 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 69: 516.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 70: 520.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 71: 556.87 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 72: 561.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 73: 574.93 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 74: 594.04 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 75: 609.00 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 76: 613.55 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 77: 624.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 78: 625.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 79: 627.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 80: 631.81 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 81: 664.95 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 82: 709.38 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 83: 712.90 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 84: 716.07 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 85: 731.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 86: 748.04 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 87: 770.76 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 88: 771.17 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 89: 773.74 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 90: 782.60 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 91: 798.24 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 92: 808.38 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 93: 817.47 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 94: 840.13 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 95: 852.59 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 96: 857.70 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 97: 859.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 98: 865.68 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 99: 886.05 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 100: 892.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 101: 914.49 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 102: 920.10 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 103: 930.52 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 104: 939.68 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 105: 940.05 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 106: 953.41 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 107: 957.96 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 108: 962.05 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 109: 967.45 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 110: 977.99 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 111: 984.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 112: 1003.73 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 113: 1004.32 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 114: 1009.54 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 115: 1010.69 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 116: 1016.84 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 117: 1022.35 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 118: 1023.02 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 119: 1024.08 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 120: 1029.00 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 121: 1030.04 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 122: 1033.12 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 123: 1036.28 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 124: 1037.29 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 125: 1041.74 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 126: 1048.78 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 127: 1050.72 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 128: 1052.69 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 129: 1056.65 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 130: 1068.83 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 131: 1079.61 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 132: 1082.45 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 133: 1097.77 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 134: 1098.83 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 135: 1105.33 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 136: 1105.77 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 137: 1126.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 138: 1144.37 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 139: 1162.40 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 140: 1167.52 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 141: 1167.98 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 142: 1169.00 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 143: 1171.22 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 144: 1172.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 145: 1177.57 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 146: 1181.24 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 147: 1188.62 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 148: 1200.99 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 149: 1206.45 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 150: 1206.88 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 151: 1210.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 152: 1215.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 153: 1220.05 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 154: 1240.21 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 155: 1248.96 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 156: 1277.16 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 157: 1284.40 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 158: 1304.45 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 159: 1305.61 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 160: 1307.50 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 161: 1309.80 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 162: 1311.16 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 163: 1328.44 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 164: 1336.27 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 165: 1338.49 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 166: 1339.73 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 167: 1346.92 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 168: 1355.88 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 169: 1366.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 170: 1390.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 171: 1394.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 172: 1427.50 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 173: 1444.91 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 174: 1445.92 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 175: 1450.39 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 176: 1456.61 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 177: 1459.24 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 178: 1468.28 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 179: 1470.88 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 180: 1471.83 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 181: 1476.52 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 182: 1476.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 183: 1480.88 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 184: 1481.78 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 185: 1492.66 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 186: 1494.91 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 187: 1494.99 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 188: 1499.29 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 189: 1526.79 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 190: 1528.86 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 191: 1533.75 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 192: 1577.57 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 193: 1621.79 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 194: 1660.69 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 195: 1661.05 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 196: 1663.05 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 197: 1666.46 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 198: 1667.79 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 199: 1671.32 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 200: 1674.69 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 201: 1773.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 202: 1800.80 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 203: 3035.80 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 204: 3046.14 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 205: 3061.06 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 206: 3079.18 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 207: 3079.45 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 208: 3087.30 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 209: 3088.73 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 210: 3108.63 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 211: 3111.68 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 212: 3133.40 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 213: 3137.77 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 214: 3147.70 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 215: 3157.51 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 216: 3158.85 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 217: 3159.38 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 218: 3161.22 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 219: 3169.07 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 220: 3173.90 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 221: 3187.29 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 222: 3189.79 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 223: 3191.47 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 224: 3192.89 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 225: 3194.23 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 226: 3194.52 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 227: 3195.27 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 228: 3198.31 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 229: 3200.91 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 230: 3204.54 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 231: 3205.04 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 232: 3210.71 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 233: 3211.45 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 234: 3211.46 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 235: 3215.51 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 236: 3217.83 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 237: 3219.02 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 238: 3225.48 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) 239: 3260.43 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 233 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 785.60 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 10.30 E(vib) ... 0.58 freq. 17.94 E(vib) ... 0.57 freq. 20.32 E(vib) ... 0.56 freq. 21.72 E(vib) ... 0.56 freq. 24.62 E(vib) ... 0.56 freq. 28.65 E(vib) ... 0.55 freq. 31.82 E(vib) ... 0.55 freq. 35.92 E(vib) ... 0.54 freq. 40.75 E(vib) ... 0.54 freq. 41.15 E(vib) ... 0.54 freq. 44.37 E(vib) ... 0.53 freq. 51.84 E(vib) ... 0.52 freq. 52.63 E(vib) ... 0.52 freq. 57.96 E(vib) ... 0.51 freq. 61.81 E(vib) ... 0.51 freq. 69.74 E(vib) ... 0.50 freq. 77.94 E(vib) ... 0.49 freq. 79.32 E(vib) ... 0.49 freq. 82.04 E(vib) ... 0.48 freq. 86.52 E(vib) ... 0.48 freq. 88.30 E(vib) ... 0.48 freq. 106.76 E(vib) ... 0.45 freq. 113.96 E(vib) ... 0.44 freq. 135.09 E(vib) ... 0.42 freq. 136.96 E(vib) ... 0.42 freq. 137.76 E(vib) ... 0.42 freq. 143.61 E(vib) ... 0.41 freq. 148.89 E(vib) ... 0.40 freq. 151.32 E(vib) ... 0.40 freq. 161.25 E(vib) ... 0.39 freq. 171.40 E(vib) ... 0.38 freq. 175.93 E(vib) ... 0.38 freq. 191.77 E(vib) ... 0.36 freq. 196.96 E(vib) ... 0.35 freq. 200.74 E(vib) ... 0.35 freq. 213.14 E(vib) ... 0.34 freq. 224.19 E(vib) ... 0.33 freq. 231.42 E(vib) ... 0.32 freq. 238.63 E(vib) ... 0.32 freq. 260.32 E(vib) ... 0.30 freq. 281.39 E(vib) ... 0.28 freq. 287.66 E(vib) ... 0.27 freq. 306.73 E(vib) ... 0.26 freq. 321.44 E(vib) ... 0.25 freq. 325.73 E(vib) ... 0.24 freq. 338.34 E(vib) ... 0.23 freq. 342.82 E(vib) ... 0.23 freq. 347.60 E(vib) ... 0.23 freq. 358.28 E(vib) ... 0.22 freq. 400.13 E(vib) ... 0.19 freq. 421.20 E(vib) ... 0.18 freq. 422.74 E(vib) ... 0.18 freq. 425.62 E(vib) ... 0.18 freq. 430.85 E(vib) ... 0.18 freq. 432.42 E(vib) ... 0.18 freq. 435.12 E(vib) ... 0.17 freq. 440.41 E(vib) ... 0.17 freq. 445.81 E(vib) ... 0.17 freq. 468.15 E(vib) ... 0.16 freq. 471.25 E(vib) ... 0.15 freq. 495.79 E(vib) ... 0.14 freq. 513.14 E(vib) ... 0.13 freq. 516.71 E(vib) ... 0.13 freq. 520.35 E(vib) ... 0.13 freq. 556.87 E(vib) ... 0.12 freq. 561.35 E(vib) ... 0.11 freq. 574.93 E(vib) ... 0.11 freq. 594.04 E(vib) ... 0.10 freq. 609.00 E(vib) ... 0.10 freq. 613.55 E(vib) ... 0.10 freq. 624.75 E(vib) ... 0.09 freq. 625.85 E(vib) ... 0.09 freq. 627.35 E(vib) ... 0.09 freq. 631.81 E(vib) ... 0.09 freq. 664.95 E(vib) ... 0.08 freq. 709.38 E(vib) ... 0.07 freq. 712.90 E(vib) ... 0.07 freq. 716.07 E(vib) ... 0.07 freq. 731.35 E(vib) ... 0.06 freq. 748.04 E(vib) ... 0.06 freq. 770.76 E(vib) ... 0.05 freq. 771.17 E(vib) ... 0.05 freq. 773.74 E(vib) ... 0.05 freq. 782.60 E(vib) ... 0.05 freq. 798.24 E(vib) ... 0.05 freq. 808.38 E(vib) ... 0.05 freq. 817.47 E(vib) ... 0.05 freq. 840.13 E(vib) ... 0.04 freq. 852.59 E(vib) ... 0.04 freq. 857.70 E(vib) ... 0.04 freq. 859.35 E(vib) ... 0.04 freq. 865.68 E(vib) ... 0.04 freq. 886.05 E(vib) ... 0.04 freq. 892.85 E(vib) ... 0.03 freq. 914.49 E(vib) ... 0.03 freq. 920.10 E(vib) ... 0.03 freq. 930.52 E(vib) ... 0.03 freq. 939.68 E(vib) ... 0.03 freq. 940.05 E(vib) ... 0.03 freq. 953.41 E(vib) ... 0.03 freq. 957.96 E(vib) ... 0.03 freq. 962.05 E(vib) ... 0.03 freq. 967.45 E(vib) ... 0.03 freq. 977.99 E(vib) ... 0.03 freq. 984.62 E(vib) ... 0.02 freq. 1003.73 E(vib) ... 0.02 freq. 1004.32 E(vib) ... 0.02 freq. 1009.54 E(vib) ... 0.02 freq. 1010.69 E(vib) ... 0.02 freq. 1016.84 E(vib) ... 0.02 freq. 1022.35 E(vib) ... 0.02 freq. 1023.02 E(vib) ... 0.02 freq. 1024.08 E(vib) ... 0.02 freq. 1029.00 E(vib) ... 0.02 freq. 1030.04 E(vib) ... 0.02 freq. 1033.12 E(vib) ... 0.02 freq. 1036.28 E(vib) ... 0.02 freq. 1037.29 E(vib) ... 0.02 freq. 1041.74 E(vib) ... 0.02 freq. 1048.78 E(vib) ... 0.02 freq. 1050.72 E(vib) ... 0.02 freq. 1052.69 E(vib) ... 0.02 freq. 1056.65 E(vib) ... 0.02 freq. 1068.83 E(vib) ... 0.02 freq. 1079.61 E(vib) ... 0.02 freq. 1082.45 E(vib) ... 0.02 freq. 1097.77 E(vib) ... 0.02 freq. 1098.83 E(vib) ... 0.02 freq. 1105.33 E(vib) ... 0.02 freq. 1105.77 E(vib) ... 0.02 freq. 1126.62 E(vib) ... 0.01 freq. 1144.37 E(vib) ... 0.01 freq. 1162.40 E(vib) ... 0.01 freq. 1167.52 E(vib) ... 0.01 freq. 1167.98 E(vib) ... 0.01 freq. 1169.00 E(vib) ... 0.01 freq. 1171.22 E(vib) ... 0.01 freq. 1172.75 E(vib) ... 0.01 freq. 1177.57 E(vib) ... 0.01 freq. 1181.24 E(vib) ... 0.01 freq. 1188.62 E(vib) ... 0.01 freq. 1200.99 E(vib) ... 0.01 freq. 1206.45 E(vib) ... 0.01 freq. 1206.88 E(vib) ... 0.01 freq. 1210.71 E(vib) ... 0.01 freq. 1215.71 E(vib) ... 0.01 freq. 1220.05 E(vib) ... 0.01 freq. 1240.21 E(vib) ... 0.01 freq. 1248.96 E(vib) ... 0.01 freq. 1277.16 E(vib) ... 0.01 freq. 1284.40 E(vib) ... 0.01 freq. 1304.45 E(vib) ... 0.01 freq. 1305.61 E(vib) ... 0.01 freq. 1307.50 E(vib) ... 0.01 freq. 1309.80 E(vib) ... 0.01 freq. 1311.16 E(vib) ... 0.01 freq. 1328.44 E(vib) ... 0.01 freq. 1336.27 E(vib) ... 0.01 freq. 1338.49 E(vib) ... 0.01 freq. 1339.73 E(vib) ... 0.01 freq. 1346.92 E(vib) ... 0.01 freq. 1355.88 E(vib) ... 0.01 freq. 1366.75 E(vib) ... 0.01 freq. 1390.85 E(vib) ... 0.00 freq. 1394.71 E(vib) ... 0.00 freq. 1427.50 E(vib) ... 0.00 freq. 1444.91 E(vib) ... 0.00 freq. 1445.92 E(vib) ... 0.00 freq. 1450.39 E(vib) ... 0.00 freq. 1456.61 E(vib) ... 0.00 freq. 1459.24 E(vib) ... 0.00 freq. 1468.28 E(vib) ... 0.00 freq. 1470.88 E(vib) ... 0.00 freq. 1471.83 E(vib) ... 0.00 freq. 1476.52 E(vib) ... 0.00 freq. 1476.75 E(vib) ... 0.00 freq. 1480.88 E(vib) ... 0.00 freq. 1481.78 E(vib) ... 0.00 freq. 1492.66 E(vib) ... 0.00 freq. 1494.91 E(vib) ... 0.00 freq. 1494.99 E(vib) ... 0.00 freq. 1499.29 E(vib) ... 0.00 freq. 1526.79 E(vib) ... 0.00 freq. 1528.86 E(vib) ... 0.00 freq. 1533.75 E(vib) ... 0.00 freq. 1577.57 E(vib) ... 0.00 freq. 1621.79 E(vib) ... 0.00 freq. 1660.69 E(vib) ... 0.00 freq. 1661.05 E(vib) ... 0.00 freq. 1663.05 E(vib) ... 0.00 freq. 1666.46 E(vib) ... 0.00 freq. 1667.79 E(vib) ... 0.00 freq. 1671.32 E(vib) ... 0.00 freq. 1674.69 E(vib) ... 0.00 freq. 1773.30 E(vib) ... 0.00 freq. 1800.80 E(vib) ... 0.00 freq. 3035.80 E(vib) ... 0.00 freq. 3046.14 E(vib) ... 0.00 freq. 3061.06 E(vib) ... 0.00 freq. 3079.18 E(vib) ... 0.00 freq. 3079.45 E(vib) ... 0.00 freq. 3087.30 E(vib) ... 0.00 freq. 3088.73 E(vib) ... 0.00 freq. 3108.63 E(vib) ... 0.00 freq. 3111.68 E(vib) ... 0.00 freq. 3133.40 E(vib) ... 0.00 freq. 3137.77 E(vib) ... 0.00 freq. 3147.70 E(vib) ... 0.00 freq. 3157.51 E(vib) ... 0.00 freq. 3158.85 E(vib) ... 0.00 freq. 3159.38 E(vib) ... 0.00 freq. 3161.22 E(vib) ... 0.00 freq. 3169.07 E(vib) ... 0.00 freq. 3173.90 E(vib) ... 0.00 freq. 3187.29 E(vib) ... 0.00 freq. 3189.79 E(vib) ... 0.00 freq. 3191.47 E(vib) ... 0.00 freq. 3192.89 E(vib) ... 0.00 freq. 3194.23 E(vib) ... 0.00 freq. 3194.52 E(vib) ... 0.00 freq. 3195.27 E(vib) ... 0.00 freq. 3198.31 E(vib) ... 0.00 freq. 3200.91 E(vib) ... 0.00 freq. 3204.54 E(vib) ... 0.00 freq. 3205.04 E(vib) ... 0.00 freq. 3210.71 E(vib) ... 0.00 freq. 3211.45 E(vib) ... 0.00 freq. 3211.46 E(vib) ... 0.00 freq. 3215.51 E(vib) ... 0.00 freq. 3217.83 E(vib) ... 0.00 freq. 3219.02 E(vib) ... 0.00 freq. 3225.48 E(vib) ... 0.00 freq. 3260.43 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -2321.43058419 Eh Zero point energy ... 0.64138081 Eh 402.47 kcal/mol Thermal vibrational correction ... 0.04164226 Eh 26.13 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -2320.74472858 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.04447480 Eh 27.91 kcal/mol Non-thermal (ZPE) correction 0.64138081 Eh 402.47 kcal/mol ----------------------------------------------------------------------- Total correction 0.68585561 Eh 430.38 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -2320.74472858 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2320.74378437 Eh WARNING (ORCA/SYM): The number of Z matrix atoms does not agree with the number of centers in the basis set. The point group will therefore be determined without considering basis set information. Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.003455 0.001673 0.001570 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.07734440 Eh 48.53 kcal/mol Rotational entropy ... 0.01825300 Eh 11.45 kcal/mol Translational entropy ... 0.02179058 Eh 13.67 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.11738798 Eh 73.66 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01825300 Eh 11.45 kcal/mol| | sn= 2 | S(rot)= 0.01759855 Eh 11.04 kcal/mol| | sn= 3 | S(rot)= 0.01721571 Eh 10.80 kcal/mol| | sn= 4 | S(rot)= 0.01694409 Eh 10.63 kcal/mol| | sn= 5 | S(rot)= 0.01673340 Eh 10.50 kcal/mol| | sn= 6 | S(rot)= 0.01656126 Eh 10.39 kcal/mol| | sn= 7 | S(rot)= 0.01641571 Eh 10.30 kcal/mol| | sn= 8 | S(rot)= 0.01628963 Eh 10.22 kcal/mol| | sn= 9 | S(rot)= 0.01617842 Eh 10.15 kcal/mol| | sn=10 | S(rot)= 0.01607895 Eh 10.09 kcal/mol| | sn=11 | S(rot)= 0.01598896 Eh 10.03 kcal/mol| | sn=12 | S(rot)= 0.01590680 Eh 9.98 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01142209 Eh 7.17 kcal/mol| | Cinfv | S(rot)= 0.01207654 Eh 7.58 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -2320.74378437 Eh Total entropy correction ... -0.11738798 Eh -73.66 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -2320.86117235 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.56941184 Eh 357.31 kcal/mol -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file optts.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 500.816 sec (= 8.347 min) Geometry relaxation ... 4.100 sec (= 0.068 min) 0.8 % Numerical frequency calculation ... 428.842 sec (= 7.147 min) 85.6 % External energy and gradient ... 67.874 sec (= 1.131 min) 13.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 8 minutes 27 seconds 503 msec