***************** * 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 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) 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 SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Feb 23 12:02:08 2026 * Host name: node017 * Process ID: 3386865 * Working dir.: /scratch/jearias/naphthalene-12COOH_TCNB-15COOH.20260223120334 *********************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcseg-1 F. Jensen, J. Chem. Theory Comput. 10, 1074 (2014). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = naphthalene-12COOH_TCNB-15COOH.inp | 1> ! Opt Freq wB97X-D4rev | 2> | 3> %geom | 4> Calc_Hess true | 5> Recalc_Hess 15 | 6> end | 7> | 8> %scf | 9> Convergence VeryTight | 10> end | 11> | 12> %basis | 13> Basis "pcseg-1" | 14> AuxJ "AutoAux" | 15> AuxJK "AutoAux" | 16> end | 17> | 18> %PAL | 19> NPROCS 32 | 20> end | 21> | 22> *xyz 0 1 | 23> C -1.246503 1.382100 1.848887 | 24> C -2.430549 0.691638 1.845367 | 25> C -2.430657 -0.726699 1.857506 | 26> C -1.246794 -1.417532 1.861578 | 27> C -0.001200 -0.727889 1.852038 | 28> C -0.001200 0.692556 1.851877 | 29> C 1.244364 1.382105 1.861533 | 30> C 2.428308 0.691300 1.857754 | 31> C 2.428092 -0.726952 1.845065 | 32> C 1.243971 -1.417414 1.849037 | 33> H -1.246819 2.472311 1.855803 | 34> C -3.737928 1.435117 1.841423 | 35> O -3.864339 2.529355 1.362109 | 36> O -4.799676 0.806791 2.400719 | 37> H -4.505545 0.016788 2.875928 | 38> H -3.378902 -1.262305 1.867370 | 39> H -1.243267 -2.507719 1.887362 | 40> H 1.244218 -2.507613 1.855874 | 41> H 3.374671 -1.265482 1.842157 | 42> H 3.376518 1.226898 1.867553 | 43> H 1.240909 2.472303 1.887366 | 44> C 0.578968 1.284926 -1.348848 | 45> C -0.807204 1.149500 -1.339142 | 46> C -1.388117 -0.128556 -1.346842 | 47> C -0.577419 -1.259597 -1.349720 | 48> C 0.809151 -1.124261 -1.342839 | 49> C 1.389832 0.153574 -1.349152 | 50> C 2.822027 0.310418 -1.349992 | 51> N 3.968064 0.452110 -1.351588 | 52> C 1.632315 -2.306853 -1.321462 | 53> N 2.274695 -3.266232 -1.295183 | 54> C -2.820352 -0.284872 -1.346297 | 55> N -3.966552 -0.425238 -1.347821 | 56> C -1.630351 2.331943 -1.310766 | 57> O 2.125781 2.952374 -2.051330 | 58> C 1.201104 2.654213 -1.344824 | 59> N -2.272762 3.291061 -1.276709 | 60> H -1.026875 -2.248889 -1.348204 | 61> H 0.040503 3.137108 0.101173 | 62> O 0.660712 3.568241 -0.503728 | 63> end | 64> | 65> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 120 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 Evaluating the initial hessian ... (Is done on the fly) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 259 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value d2E/dq (diagonal element) ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3707 0.000000 2. B(C 2,C 1) 1.4184 0.000000 3. B(C 3,C 2) 1.3707 0.000000 4. B(C 4,C 3) 1.4238 0.000000 5. B(C 5,C 4) 1.4204 0.000000 6. B(C 5,C 0) 1.4235 0.000000 7. B(C 6,C 5) 1.4237 0.000000 8. B(C 7,C 6) 1.3707 0.000000 9. B(C 8,C 7) 1.4183 0.000000 10. B(C 9,C 8) 1.3707 0.000000 11. B(C 9,C 4) 1.4233 0.000000 12. B(H 10,C 0) 1.0902 0.000000 13. B(C 11,C 1) 1.5040 0.000000 14. B(O 12,C 11) 1.2013 0.000000 15. B(O 13,C 11) 1.3546 0.000000 16. B(H 14,O 13) 0.9677 0.000000 17. B(H 15,C 2) 1.0891 0.000000 18. B(H 16,C 3) 1.0905 0.000000 19. B(H 17,C 9) 1.0902 0.000000 20. B(H 18,C 8) 1.0891 0.000000 21. B(H 19,C 7) 1.0891 0.000000 22. B(H 20,C 6) 1.0905 0.000000 23. B(C 22,C 21) 1.3928 0.000000 24. B(C 23,C 22) 1.4039 0.000000 25. B(C 24,C 23) 1.3916 0.000000 26. B(C 25,C 24) 1.3932 0.000000 27. B(C 26,C 25) 1.4036 0.000000 28. B(C 26,C 21) 1.3919 0.000000 29. B(C 27,C 26) 1.4408 0.000000 30. B(N 28,C 27) 1.1548 0.000000 31. B(C 29,C 25) 1.4410 0.000000 32. B(C 29,H 17) 3.2072 0.000000 33. B(N 30,C 29) 1.1549 0.000000 34. B(C 31,C 23) 1.4407 0.000000 35. B(N 32,H 15) 3.3739 0.000000 36. B(N 32,C 31) 1.1548 0.000000 37. B(C 33,C 22) 1.4410 0.000000 38. B(C 35,O 34) 1.2013 0.000000 39. B(C 35,C 21) 1.5040 0.000000 40. B(N 36,C 33) 1.1549 0.000000 41. B(H 37,C 24) 1.0866 0.000000 42. B(H 38,C 0) 2.7912 0.000000 43. B(H 38,C 6) 2.7619 0.000000 44. B(H 38,H 10) 2.2755 0.000000 45. B(H 38,H 20) 2.2524 0.000000 46. B(O 39,H 20) 2.6935 0.000000 47. B(O 39,H 38) 0.9677 0.000000 48. B(O 39,C 35) 1.3546 0.000000 49. A(C 1,C 0,H 38) 135.5153 0.000000 50. A(C 5,C 0,H 10) 118.9890 0.000000 51. A(C 5,C 0,H 38) 84.4056 0.000000 52. A(C 1,C 0,H 10) 120.2318 0.000000 53. A(H 10,C 0,H 38) 51.3442 0.000000 54. A(C 1,C 0,C 5) 120.7781 0.000000 55. A(C 0,C 1,C 2) 120.2496 0.000000 56. A(C 0,C 1,C 11) 120.1262 0.000000 57. A(C 2,C 1,C 11) 119.6218 0.000000 58. A(C 3,C 2,H 15) 120.2719 0.000000 59. A(C 1,C 2,C 3) 120.2613 0.000000 60. A(C 1,C 2,H 15) 119.4664 0.000000 61. A(C 2,C 3,C 4) 120.7606 0.000000 62. A(C 4,C 3,H 16) 118.7873 0.000000 63. A(C 2,C 3,H 16) 120.4458 0.000000 64. A(C 5,C 4,C 9) 118.9758 0.000000 65. A(C 3,C 4,C 9) 122.0524 0.000000 66. A(C 3,C 4,C 5) 118.9711 0.000000 67. A(C 0,C 5,C 4) 118.9739 0.000000 68. A(C 0,C 5,C 6) 122.0570 0.000000 69. A(C 4,C 5,C 6) 118.9683 0.000000 70. A(C 5,C 6,H 20) 118.7884 0.000000 71. A(C 7,C 6,H 20) 120.4390 0.000000 72. A(H 20,C 6,H 38) 51.5720 0.000000 73. A(C 7,C 6,H 38) 134.0235 0.000000 74. A(C 5,C 6,H 38) 85.5321 0.000000 75. A(C 5,C 6,C 7) 120.7661 0.000000 76. A(C 6,C 7,H 19) 120.2743 0.000000 77. A(C 6,C 7,C 8) 120.2541 0.000000 78. A(C 8,C 7,H 19) 119.4714 0.000000 79. A(C 9,C 8,H 18) 120.1172 0.000000 80. A(C 7,C 8,C 9) 120.2520 0.000000 81. A(C 7,C 8,H 18) 119.6279 0.000000 82. A(C 4,C 9,C 8) 120.7778 0.000000 83. A(C 4,C 9,H 17) 118.9873 0.000000 84. A(C 8,C 9,H 17) 120.2339 0.000000 85. A(C 0,H 10,H 38) 106.6840 0.000000 86. A(C 1,C 11,O 13) 116.8057 0.000000 87. A(C 1,C 11,O 12) 122.8748 0.000000 88. A(O 12,C 11,O 13) 120.3167 0.000000 89. A(C 11,O 13,H 14) 110.0715 0.000000 90. A(H 38,H 20,O 39) 20.1392 0.000000 91. A(C 6,H 20,O 39) 112.7317 0.000000 92. A(C 6,H 20,H 38) 106.1390 0.000000 93. A(C 26,C 21,C 35) 119.9353 0.000000 94. A(C 22,C 21,C 35) 120.0125 0.000000 95. A(C 22,C 21,C 26) 120.0493 0.000000 96. A(C 23,C 22,C 33) 120.7136 0.000000 97. A(C 21,C 22,C 33) 119.2654 0.000000 98. A(C 21,C 22,C 23) 120.0193 0.000000 99. A(C 24,C 23,C 31) 119.4032 0.000000 100. A(C 22,C 23,C 31) 120.6712 0.000000 101. A(C 22,C 23,C 24) 119.9252 0.000000 102. A(C 25,C 24,H 37) 120.0071 0.000000 103. A(C 23,C 24,H 37) 119.9345 0.000000 104. A(C 23,C 24,C 25) 120.0560 0.000000 105. A(C 26,C 25,C 29) 120.7216 0.000000 106. A(C 24,C 25,C 29) 119.2667 0.000000 107. A(C 24,C 25,C 26) 120.0107 0.000000 108. A(C 25,C 26,C 27) 120.6878 0.000000 109. A(C 21,C 26,C 27) 119.3802 0.000000 110. A(C 21,C 26,C 25) 119.9314 0.000000 111. L(C 26,C 27,N 28,C 21, 2) 180.0900 0.000000 112. L(C 26,C 27,N 28,C 21, 1) 179.2016 0.000000 113. L(C 25,C 29,N 30,C 24, 2) 180.8803 0.000000 114. L(C 25,C 29,N 30,C 24, 1) 178.9610 0.000000 115. L(C 23,C 31,N 32,C 24, 2) 180.1886 0.000000 116. L(C 23,C 31,N 32,C 24, 1) 179.2465 0.000000 117. L(C 22,C 33,N 36,C 21, 2) 181.0900 0.000000 118. L(C 22,C 33,N 36,C 21, 1) 178.9647 0.000000 119. A(O 34,C 35,O 39) 120.3167 0.000000 120. A(C 21,C 35,O 39) 116.8057 0.000000 121. A(C 21,C 35,O 34) 122.8747 0.000000 122. A(C 0,H 38,C 6) 53.2991 0.000000 123. A(C 0,H 38,H 10) 21.9718 0.000000 124. A(C 0,H 38,H 20) 64.1266 0.000000 125. A(C 0,H 38,O 39) 165.2496 0.000000 126. A(C 6,H 38,H 10) 64.4990 0.000000 127. A(C 6,H 38,H 20) 22.2889 0.000000 128. A(C 6,H 38,O 39) 113.7129 0.000000 129. A(H 10,H 38,H 20) 66.6582 0.000000 130. A(H 10,H 38,O 39) 167.0982 0.000000 131. A(H 20,H 38,O 39) 106.5967 0.000000 132. A(H 20,O 39,H 38) 53.2641 0.000000 133. A(H 20,O 39,C 35) 100.9952 0.000000 134. A(C 35,O 39,H 38) 110.0715 0.000000 135. D(C 2,C 1,C 0,C 5) 0.6010 0.000000 136. D(C 2,C 1,C 0,H 38) 116.9913 0.000000 137. D(C 11,C 1,C 0,H 10) 0.4233 0.000000 138. D(C 2,C 1,C 0,H 10) -179.0116 0.000000 139. D(C 11,C 1,C 0,C 5) -179.9641 0.000000 140. D(C 3,C 2,C 1,C 0) -0.5454 0.000000 141. D(H 15,C 2,C 1,C 0) 179.2247 0.000000 142. D(H 15,C 2,C 1,C 11) -0.2130 0.000000 143. D(C 3,C 2,C 1,C 11) -179.9831 0.000000 144. D(C 4,C 3,C 2,H 15) -179.8478 0.000000 145. D(H 16,C 3,C 2,C 1) 178.9969 0.000000 146. D(H 16,C 3,C 2,H 15) -0.7713 0.000000 147. D(C 4,C 3,C 2,C 1) -0.0797 0.000000 148. D(C 5,C 4,C 3,C 2) 0.6317 0.000000 149. D(C 5,C 4,C 3,H 16) -178.4599 0.000000 150. D(C 9,C 4,C 3,C 2) -179.6713 0.000000 151. D(C 9,C 4,C 3,H 16) 1.2371 0.000000 152. D(C 6,C 5,C 0,H 10) -0.0991 0.000000 153. D(C 0,C 5,C 4,C 9) 179.7243 0.000000 154. D(C 6,C 5,C 4,C 3) 179.1170 0.000000 155. D(C 6,C 5,C 4,C 9) -0.5894 0.000000 156. D(C 0,C 5,C 4,C 3) -0.5692 0.000000 157. D(C 4,C 5,C 0,H 38) -140.9386 0.000000 158. D(C 4,C 5,C 0,H 10) 179.5770 0.000000 159. D(C 6,C 5,C 0,C 1) -179.7164 0.000000 160. D(C 4,C 5,C 0,C 1) -0.0404 0.000000 161. D(H 38,C 6,C 5,C 0) -39.8035 0.000000 162. D(H 20,C 6,C 5,C 0) 1.2340 0.000000 163. D(H 20,C 6,C 5,C 4) -178.4421 0.000000 164. D(C 7,C 6,C 5,C 4) 0.6377 0.000000 165. D(C 7,C 6,C 5,C 0) -179.6862 0.000000 166. D(H 19,C 7,C 6,H 20) -0.7924 0.000000 167. D(H 19,C 7,C 6,C 5) -179.8571 0.000000 168. D(C 8,C 7,C 6,H 38) -116.7426 0.000000 169. D(C 8,C 7,C 6,H 20) 179.0197 0.000000 170. D(C 8,C 7,C 6,C 5) -0.0450 0.000000 171. D(H 18,C 8,C 7,H 19) -0.1870 0.000000 172. D(H 18,C 8,C 7,C 6) 179.9994 0.000000 173. D(C 9,C 8,C 7,H 19) 179.2063 0.000000 174. D(C 9,C 8,C 7,C 6) -0.6073 0.000000 175. D(H 17,C 9,C 8,H 18) 0.3997 0.000000 176. D(C 4,C 9,C 8,H 18) -179.9612 0.000000 177. D(C 4,C 9,C 8,C 7) 0.6485 0.000000 178. D(H 17,C 9,C 4,C 5) 179.5966 0.000000 179. D(H 17,C 9,C 4,C 3) -0.1004 0.000000 180. D(H 17,C 9,C 8,C 7) -178.9906 0.000000 181. D(C 8,C 9,C 4,C 3) -179.7440 0.000000 182. D(C 8,C 9,C 4,C 5) -0.0470 0.000000 183. D(H 38,H 10,C 0,C 5) 54.1334 0.000000 184. D(H 38,H 10,C 0,C 1) -126.2470 0.000000 185. D(O 12,C 11,C 1,C 2) -152.2241 0.000000 186. D(O 12,C 11,C 1,C 0) 28.3374 0.000000 187. D(O 13,C 11,C 1,C 2) 27.1621 0.000000 188. D(O 13,C 11,C 1,C 0) -152.2763 0.000000 189. D(H 14,O 13,C 11,O 12) -169.9241 0.000000 190. D(H 14,O 13,C 11,C 1) 10.6730 0.000000 191. D(O 39,H 20,C 6,C 5) -76.8790 0.000000 192. D(O 39,H 20,C 6,C 7) 104.0380 0.000000 193. D(O 39,H 20,C 6,H 38) -20.2065 0.000000 194. D(H 38,H 20,C 6,C 7) 124.2445 0.000000 195. D(H 38,H 20,C 6,C 5) -56.6725 0.000000 196. D(C 23,C 22,C 21,C 35) 179.8140 0.000000 197. D(C 23,C 22,C 21,C 26) -0.8102 0.000000 198. D(C 33,C 22,C 21,C 35) -0.6620 0.000000 199. D(C 33,C 22,C 21,C 26) 178.7138 0.000000 200. D(C 31,C 23,C 22,C 33) 0.9141 0.000000 201. D(C 31,C 23,C 22,C 21) -179.5688 0.000000 202. D(C 24,C 23,C 22,C 33) -178.8301 0.000000 203. D(C 24,C 23,C 22,C 21) 0.6869 0.000000 204. D(H 37,C 24,C 23,C 31) -0.2024 0.000000 205. D(H 37,C 24,C 23,C 22) 179.5451 0.000000 206. D(C 25,C 24,C 23,C 31) -179.6464 0.000000 207. D(C 25,C 24,C 23,C 22) 0.1011 0.000000 208. D(C 29,C 25,C 24,H 37) -0.5600 0.000000 209. D(C 29,C 25,C 24,C 23) 178.8836 0.000000 210. D(C 26,C 25,C 24,H 37) 179.7947 0.000000 211. D(C 26,C 25,C 24,C 23) -0.7617 0.000000 212. D(C 27,C 26,C 25,C 29) 0.7215 0.000000 213. D(C 27,C 26,C 25,C 24) -179.6384 0.000000 214. D(C 21,C 26,C 25,C 29) -179.0016 0.000000 215. D(C 21,C 26,C 25,C 24) 0.6385 0.000000 216. D(C 27,C 26,C 21,C 35) -0.2010 0.000000 217. D(C 27,C 26,C 21,C 22) -179.5773 0.000000 218. D(C 25,C 26,C 21,C 35) 179.5257 0.000000 219. D(C 25,C 26,C 21,C 22) 0.1495 0.000000 220. D(O 39,C 35,C 21,C 26) -135.9523 0.000000 221. D(O 39,C 35,C 21,C 22) 43.4242 0.000000 222. D(O 34,C 35,C 21,C 26) 44.6615 0.000000 223. D(O 34,C 35,C 21,C 22) -135.9620 0.000000 224. D(C 0,H 38,H 20,O 39) 167.6737 0.000000 225. D(C 6,H 38,H 20,O 39) 112.2896 0.000000 226. D(H 10,H 38,H 20,O 39) -168.2864 0.000000 227. D(H 10,H 38,H 20,C 6) 79.4240 0.000000 228. D(C 6,H 38,H 10,C 0) -54.0238 0.000000 229. D(H 20,H 38,H 10,C 0) -78.4220 0.000000 230. D(O 39,H 38,H 10,C 0) -139.0410 0.000000 231. D(H 10,H 38,C 6,C 5) 42.3758 0.000000 232. D(H 20,H 38,C 6,C 7) -97.6190 0.000000 233. D(H 20,H 38,C 6,C 5) 132.7345 0.000000 234. D(O 39,H 38,C 6,H 20) 75.5806 0.000000 235. D(O 39,H 38,C 6,C 7) -22.0384 0.000000 236. D(H 10,H 38,C 6,C 7) 172.0222 0.000000 237. D(O 39,H 38,C 6,C 5) -151.6849 0.000000 238. D(H 10,H 38,C 0,C 1) 96.0694 0.000000 239. D(H 20,H 38,C 0,H 10) 91.4423 0.000000 240. D(O 39,H 38,H 20,C 6) -112.2896 0.000000 241. D(H 20,H 38,C 0,C 5) -43.1398 0.000000 242. D(H 20,H 38,C 0,C 1) -172.4883 0.000000 243. D(O 39,H 38,C 0,H 10) 144.9102 0.000000 244. D(C 0,H 38,H 20,C 6) 55.3842 0.000000 245. D(O 39,H 38,C 0,C 5) 10.3281 0.000000 246. D(O 39,H 38,C 0,C 1) -119.0204 0.000000 247. D(H 20,O 39,H 38,C 6) -22.5381 0.000000 248. D(H 20,O 39,H 38,H 10) 56.5993 0.000000 249. D(C 35,O 39,H 38,C 6) 66.3546 0.000000 250. D(C 35,O 39,H 38,H 10) 145.4920 0.000000 251. D(C 35,O 39,H 38,H 20) 88.8927 0.000000 252. D(H 20,O 39,C 35,O 34) -115.2145 0.000000 253. D(H 20,O 39,C 35,C 21) 65.3826 0.000000 254. D(H 38,O 39,C 35,O 34) -169.9241 0.000000 255. D(H 38,O 39,C 35,C 21) 10.6730 0.000000 256. D(C 35,O 39,H 38,C 0) 39.9191 0.000000 257. D(H 38,O 39,H 20,C 6) 74.5079 0.000000 258. D(C 35,O 39,H 20,H 38) -106.9320 0.000000 259. D(C 35,O 39,H 20,C 6) -32.4242 0.000000 ----------------------------------------------------------------- Number of atoms .... 40 Number of degrees of freedom .... 259 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.246503 1.382100 1.848887 C -2.430549 0.691638 1.845367 C -2.430657 -0.726699 1.857506 C -1.246794 -1.417532 1.861578 C -0.001200 -0.727889 1.852038 C -0.001200 0.692556 1.851877 C 1.244364 1.382105 1.861533 C 2.428308 0.691300 1.857754 C 2.428092 -0.726952 1.845065 C 1.243971 -1.417414 1.849037 H -1.246819 2.472311 1.855803 C -3.737928 1.435117 1.841423 O -3.864339 2.529355 1.362109 O -4.799676 0.806791 2.400719 H -4.505545 0.016788 2.875928 H -3.378902 -1.262305 1.867370 H -1.243267 -2.507719 1.887362 H 1.244218 -2.507613 1.855874 H 3.374671 -1.265482 1.842157 H 3.376518 1.226898 1.867553 H 1.240909 2.472303 1.887366 C 0.578968 1.284926 -1.348848 C -0.807204 1.149500 -1.339142 C -1.388117 -0.128556 -1.346842 C -0.577419 -1.259597 -1.349720 C 0.809151 -1.124261 -1.342839 C 1.389832 0.153574 -1.349152 C 2.822027 0.310418 -1.349992 N 3.968064 0.452110 -1.351588 C 1.632315 -2.306853 -1.321462 N 2.274695 -3.266232 -1.295183 C -2.820352 -0.284872 -1.346297 N -3.966552 -0.425238 -1.347821 C -1.630351 2.331943 -1.310766 O 2.125781 2.952374 -2.051330 C 1.201104 2.654213 -1.344824 N -2.272762 3.291061 -1.276709 H -1.026875 -2.248889 -1.348204 H 0.040503 3.137108 0.101173 O 0.660712 3.568241 -0.503728 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.355549 2.611790 3.493890 1 C 6.0000 0 12.011 -4.593072 1.307006 3.487238 2 C 6.0000 0 12.011 -4.593276 -1.373262 3.510178 3 C 6.0000 0 12.011 -2.356099 -2.678747 3.517873 4 C 6.0000 0 12.011 -0.002268 -1.375511 3.499845 5 C 6.0000 0 12.011 -0.002268 1.308741 3.499540 6 C 6.0000 0 12.011 2.351507 2.611800 3.517788 7 C 6.0000 0 12.011 4.588837 1.306368 3.510646 8 C 6.0000 0 12.011 4.588429 -1.373740 3.486668 9 C 6.0000 0 12.011 2.350765 -2.678524 3.494174 10 H 1.0000 0 1.008 -2.356146 4.671991 3.506959 11 C 6.0000 0 12.011 -7.063660 2.711978 3.479785 12 O 8.0000 0 15.999 -7.302542 4.779788 2.574013 13 O 8.0000 0 15.999 -9.070073 1.524614 4.536701 14 H 1.0000 0 1.008 -8.514246 0.031725 5.434716 15 H 1.0000 0 1.008 -6.385199 -2.385411 3.528818 16 H 1.0000 0 1.008 -2.349434 -4.738902 3.566597 17 H 1.0000 0 1.008 2.351231 -4.738702 3.507094 18 H 1.0000 0 1.008 6.377204 -2.391414 3.481172 19 H 1.0000 0 1.008 6.380694 2.318501 3.529164 20 H 1.0000 0 1.008 2.344978 4.671976 3.566605 21 C 6.0000 0 12.011 1.094091 2.428158 -2.548953 22 C 6.0000 0 12.011 -1.525394 2.172240 -2.530612 23 C 6.0000 0 12.011 -2.623161 -0.242936 -2.545163 24 C 6.0000 0 12.011 -1.091164 -2.380293 -2.550601 25 C 6.0000 0 12.011 1.529074 -2.124545 -2.537598 26 C 6.0000 0 12.011 2.626402 0.290213 -2.549528 27 C 6.0000 0 12.011 5.332858 0.586605 -2.551115 28 N 7.0000 0 14.007 7.498554 0.854364 -2.554131 29 C 6.0000 0 12.011 3.084628 -4.359320 -2.497201 30 N 7.0000 0 14.007 4.298551 -6.172284 -2.447541 31 C 6.0000 0 12.011 -5.329693 -0.538330 -2.544133 32 N 7.0000 0 14.007 -7.495697 -0.803583 -2.547013 33 C 6.0000 0 12.011 -3.080917 4.406734 -2.476989 34 O 8.0000 0 15.999 4.017144 5.579178 -3.876452 35 C 6.0000 0 12.011 2.269758 5.015736 -2.541349 36 N 7.0000 0 14.007 -4.294898 6.219204 -2.412630 37 H 1.0000 0 1.008 -1.940513 -4.249784 -2.547736 38 H 1.0000 0 1.008 0.076540 5.928275 0.191189 39 O 8.0000 0 15.999 1.248565 6.742998 -0.951908 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.370662282971 0.00000000 0.00000000 C 2 1 0 1.418388949673 120.24964932 0.00000000 C 3 2 1 1.370692678116 120.26128038 359.45464765 C 4 3 2 1.423798753998 120.76062193 359.92033449 C 5 4 3 1.420445009124 118.97114379 0.63171882 C 6 5 4 1.423727761840 118.96830154 179.11701500 C 7 6 5 1.370747687943 120.76614629 0.63772607 C 8 7 6 1.418308779103 120.25405652 359.95501625 C 9 8 7 1.370728307459 120.25202781 359.39267886 H 1 2 3 1.090232982180 120.23176941 180.98840187 C 2 1 3 1.504000142360 120.12616268 179.43485809 O 12 2 1 1.201282003595 122.87476651 28.33744301 O 12 2 1 1.354590120072 116.80565552 207.72369621 H 14 12 2 0.967699012530 110.07149810 10.67302249 H 3 2 1 1.089100392873 119.46641715 179.22468988 H 4 3 2 1.090497569623 120.44579583 178.99689083 H 10 9 8 1.090220466318 120.23392620 181.00938961 H 9 8 7 1.089052257977 119.62794573 179.99940060 H 8 7 6 1.089065398452 120.27425640 180.14287782 H 7 6 5 1.090509495657 118.78844824 181.55785843 C 7 6 5 3.280052097150 78.55290846 94.45488574 C 22 7 6 1.392805521778 101.41741768 23.88279034 C 23 22 7 1.403903964915 120.01928819 268.83573447 C 24 23 22 1.391579416982 119.92515208 0.68689127 C 25 24 23 1.393176064235 120.05603578 0.10113762 C 22 7 6 1.391925955939 84.61303249 264.27389437 C 27 22 7 1.440757878327 119.38024616 280.51048152 N 28 27 22 1.154764034532 179.20033502 356.72193100 C 26 25 24 1.441034276306 119.26672465 178.88356681 N 30 26 25 1.154881256183 178.86993771 336.46219803 C 24 23 22 1.440740116782 120.67118520 180.43115282 N 32 24 23 1.154763775208 179.24062958 173.01723023 C 23 22 7 1.441023118910 119.26540008 88.35973757 O 22 7 6 2.380439927828 97.83176124 163.87961121 C 35 22 7 1.201281925397 32.04847037 304.35195777 N 34 23 22 1.154884890409 178.82763620 331.54314690 H 25 24 23 1.086605565721 119.93454019 179.54513668 H 36 35 22 1.916008764655 147.94752419 171.63730275 O 39 36 35 0.967698345132 41.60921654 16.53390482 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.590176336911 0.00000000 0.00000000 C 2 1 0 2.680366666262 120.24964932 0.00000000 C 3 2 1 2.590233775411 120.26128038 359.45464765 C 4 3 2 2.690589714874 120.76062193 359.92033449 C 5 4 3 2.684252055540 118.97114379 0.63171882 C 6 5 4 2.690455559138 118.96830154 179.11701500 C 7 6 5 2.590337728919 120.76614629 0.63772607 C 8 7 6 2.680215165841 120.25405652 359.95501625 C 9 8 7 2.590301105111 120.25202781 359.39267886 H 1 2 3 2.060241758488 120.23176941 180.98840187 C 2 1 3 2.842148374438 120.12616268 179.43485809 O 12 2 1 2.270093996403 122.87476651 28.33744301 O 12 2 1 2.559804350651 116.80565552 207.72369621 H 14 12 2 1.828686113747 110.07149810 10.67302249 H 3 2 1 2.058101474877 119.46641715 179.22468988 H 4 3 2 2.060741756294 120.44579583 178.99689083 H 10 9 8 2.060218106937 120.23392620 181.00938961 H 9 8 7 2.058010513105 119.62794573 179.99940060 H 8 7 6 2.058035345004 120.27425640 180.14287782 H 7 6 5 2.060764293232 118.78844824 181.55785843 C 7 6 5 6.198400168608 78.55290846 94.45488574 C 22 7 6 2.632020993974 101.41741768 23.88279034 C 23 22 7 2.652994012016 120.01928819 268.83573447 C 24 23 22 2.629703991698 119.92515208 0.68689127 C 25 24 23 2.632721217738 120.05603578 0.10113762 C 22 7 6 2.630358855421 84.61303249 264.27389437 C 27 22 7 2.722637815327 119.38024616 280.51048152 N 28 27 22 2.182187774568 179.20033502 356.72193100 C 26 25 24 2.723160131812 119.26672465 178.88356681 N 30 26 25 2.182409291384 178.86993771 336.46219803 C 24 23 22 2.722604250872 120.67118520 180.43115282 N 32 24 23 2.182187284516 179.24062958 173.01723023 C 23 22 7 2.723139047390 119.26540008 88.35973757 O 22 7 6 4.498379541846 97.83176124 163.87961121 C 35 22 7 2.270093848630 32.04847037 304.35195777 N 34 23 22 2.182416159076 178.82763620 331.54314690 H 25 24 23 2.053386934807 119.93454019 179.54513668 H 36 35 22 3.620731835391 147.94752419 171.63730275 O 39 36 35 1.828684852548 41.60921654 16.53390482 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 8s4p1d contracted to 3s2p1d pattern {521/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 3 Type O : 8s4p1d contracted to 3s2p1d pattern {521/31/1} Group 4 Type N : 8s4p1d contracted to 3s2p1d pattern {521/31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12O basis set group => 3 Atom 13O basis set group => 3 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28N basis set group => 4 Atom 29C basis set group => 1 Atom 30N basis set group => 4 Atom 31C basis set group => 1 Atom 32N basis set group => 4 Atom 33C basis set group => 1 Atom 34O basis set group => 3 Atom 35C basis set group => 1 Atom 36N basis set group => 4 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39O basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type C : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 2 Type H : 10s2p1d contracted to 10s2p1d pattern {1111111111/11/1} Group 3 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 4 Type N : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12O basis set group => 3 Atom 13O basis set group => 3 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28N basis set group => 4 Atom 29C basis set group => 1 Atom 30N basis set group => 4 Atom 31C basis set group => 1 Atom 32N basis set group => 4 Atom 33C basis set group => 1 Atom 34O basis set group => 3 Atom 35C basis set group => 1 Atom 36N basis set group => 4 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39O basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 4 groups of distinct atoms Group 1 Type C : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 2 Type H : 10s2p1d contracted to 10s2p1d pattern {1111111111/11/1} Group 3 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 4 Type N : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12O basis set group => 3 Atom 13O basis set group => 3 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28N basis set group => 4 Atom 29C basis set group => 1 Atom 30N basis set group => 4 Atom 31C basis set group => 1 Atom 32N basis set group => 4 Atom 33C basis set group => 1 Atom 34O basis set group => 3 Atom 35C basis set group => 1 Atom 36N basis set group => 4 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39O basis set group => 3 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18209 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 47958 la=0 lb=0: 4876 shell pairs la=1 lb=0: 6547 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2473 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 337 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 27.35 MB left = 4068.65 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2834.954956450187 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.241e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209804 Total number of batches ... 3301 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26515 Total number of batches ... 227 Average number of points per batch ... 116 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59227 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129938 Total number of batches ... 1038 Average number of points per batch ... 125 Average number of grid points per atom ... 3248 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 62.3 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... WB97X-V Correlation Functional Correlation .... WB97X-V Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.167000 Scaling of DF-GGA-X ScalDFX .... 0.000000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange .... 0.833000 Range separation parameter mu (erf(mu*r12)/r12) .... 0.300000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 3540 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... naphthalene-12COOH_TCNB-15COOH Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 202 Basis Dimension Dim .... 470 Nuclear Repulsion ENuc .... 2834.9549564502 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 2.000e-06 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-14 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-09 Eh 1-El. energy change .... 1.000e-06 Eh Orbital Gradient TolG .... 2.000e-06 Orbital Rotation angle TolX .... 2.000e-06 DIIS Error TolErr .... 1.000e-08 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.1 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 201.979771531 EX = -118.829016084 EC = -8.547036598 EX+EC = -127.376052682 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 33.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.0396214080437858 0.00e+00 9.33e-03 6.68e-02 1.59e-01 0.700 4.0 2 -1364.1494203895117607 -1.10e-01 7.13e-03 4.70e-02 6.27e-02 0.700 2.2 ***Turning on AO-DIIS*** 3 -1364.1971307563171649 -4.77e-02 4.34e-03 2.05e-02 3.12e-02 0.700 2.1 4 -1364.2288519741396158 -3.17e-02 1.09e-02 5.72e-02 2.15e-02 0.000 2.1 5 -1364.3033245182377868 -7.45e-02 1.35e-03 1.08e-02 6.25e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -1364.3038977935202638 -5.73e-04 6.74e-04 3.84e-03 1.43e-03 2.0 *** Restarting incremental Fock matrix formation *** 7 -1364.3040244711819469 -1.27e-04 3.35e-04 1.65e-03 8.00e-04 4.1 8 -1364.3040703589749683 -4.59e-05 3.85e-04 1.91e-03 5.56e-04 3.3 9 -1364.3040744691070358 -4.11e-06 1.72e-04 1.01e-03 6.37e-04 3.2 10 -1364.3040840993198799 -9.63e-06 3.37e-05 2.53e-04 6.44e-05 3.2 11 -1364.3040841458305295 -4.65e-08 1.39e-05 1.81e-04 6.02e-05 2.7 12 -1364.3040843491271517 -2.03e-07 6.65e-06 4.20e-05 9.53e-06 2.5 13 -1364.3040843582866728 -9.16e-09 3.60e-06 2.08e-05 6.58e-06 2.5 14 -1364.3040843648459486 -6.56e-09 1.32e-06 9.56e-06 2.03e-06 2.3 15 -1364.3040843654598575 -6.14e-10 5.81e-07 4.46e-06 1.77e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.690 sec) Old exchange energy : -55.875745360 Eh New exchange energy : -55.875792369 Eh Exchange energy change after final integration : -0.000047009 Eh Total energy after final integration : -1364.304131375 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.30413137481719 Eh -37124.60279 eV Components: Nuclear Repulsion : 2834.95495645018673 Eh 77143.04624 eV Electronic Energy : -4199.25904081550743 Eh -114267.64776 eV One Electron Energy: -7485.02022484533336 Eh -203677.75510 eV Two Electron Energy: 3285.76118402982593 Eh 89410.10734 eV Virial components: Potential Energy : -2721.76946140361133 Eh -74063.11234 eV Kinetic Energy : 1357.46533002879414 Eh 36938.50955 eV Virial Ratio : 2.00503791971312 DFT components: N(Alpha) : 100.999748166804 electrons N(Beta) : 100.999748166804 electrons N(Total) : 201.999496333608 electrons E(X) : -120.661324372448 Eh E(C) : -8.584539335341 Eh E(XC) : -129.245863707789 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.1391e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 4.4643e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 5.8062e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.4267e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.7747e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 3.4018e-06 Tolerance : 2.0000e-06 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.302691 -525.2529 1 2.0000 -19.280968 -524.6618 2 2.0000 -19.246546 -523.7251 3 2.0000 -19.217875 -522.9450 4 2.0000 -14.470437 -393.7606 5 2.0000 -14.469552 -393.7365 6 2.0000 -14.468157 -393.6986 7 2.0000 -14.461948 -393.5296 8 2.0000 -10.467681 -284.8401 9 2.0000 -10.437660 -284.0232 10 2.0000 -10.416821 -283.4561 11 2.0000 -10.415601 -283.4229 12 2.0000 -10.413115 -283.3553 13 2.0000 -10.413098 -283.3548 14 2.0000 -10.396630 -282.9067 15 2.0000 -10.390724 -282.7460 16 2.0000 -10.370384 -282.1925 17 2.0000 -10.369295 -282.1629 18 2.0000 -10.364346 -282.0282 19 2.0000 -10.361920 -281.9622 20 2.0000 -10.345453 -281.5141 21 2.0000 -10.344629 -281.4917 22 2.0000 -10.344569 -281.4900 23 2.0000 -10.343405 -281.4584 24 2.0000 -10.341067 -281.3947 25 2.0000 -10.339687 -281.3572 26 2.0000 -10.332423 -281.1595 27 2.0000 -10.330840 -281.1164 28 2.0000 -10.329131 -281.0699 29 2.0000 -10.328333 -281.0482 30 2.0000 -1.293772 -35.2053 31 2.0000 -1.268155 -34.5083 32 2.0000 -1.208824 -32.8938 33 2.0000 -1.182462 -32.1764 34 2.0000 -1.139552 -31.0088 35 2.0000 -1.106548 -30.1107 36 2.0000 -1.097340 -29.8601 37 2.0000 -1.093818 -29.7643 38 2.0000 -1.084111 -29.5001 39 2.0000 -1.077835 -29.3294 40 2.0000 -1.026406 -27.9299 41 2.0000 -1.022032 -27.8109 42 2.0000 -1.017948 -27.6998 43 2.0000 -0.970364 -26.4050 44 2.0000 -0.941240 -25.6125 45 2.0000 -0.914201 -24.8767 46 2.0000 -0.905395 -24.6370 47 2.0000 -0.888497 -24.1772 48 2.0000 -0.830045 -22.5867 49 2.0000 -0.827573 -22.5194 50 2.0000 -0.802777 -21.8447 51 2.0000 -0.790007 -21.4972 52 2.0000 -0.779943 -21.2233 53 2.0000 -0.772502 -21.0209 54 2.0000 -0.764951 -20.8154 55 2.0000 -0.721676 -19.6378 56 2.0000 -0.717017 -19.5110 57 2.0000 -0.715745 -19.4764 58 2.0000 -0.700416 -19.0593 59 2.0000 -0.687471 -18.7070 60 2.0000 -0.677556 -18.4372 61 2.0000 -0.649233 -17.6665 62 2.0000 -0.637476 -17.3466 63 2.0000 -0.627771 -17.0825 64 2.0000 -0.618336 -16.8258 65 2.0000 -0.612300 -16.6615 66 2.0000 -0.609171 -16.5764 67 2.0000 -0.600378 -16.3371 68 2.0000 -0.599918 -16.3246 69 2.0000 -0.597233 -16.2515 70 2.0000 -0.588482 -16.0134 71 2.0000 -0.580432 -15.7944 72 2.0000 -0.571713 -15.5571 73 2.0000 -0.568464 -15.4687 74 2.0000 -0.557553 -15.1718 75 2.0000 -0.556944 -15.1552 76 2.0000 -0.539169 -14.6715 77 2.0000 -0.534523 -14.5451 78 2.0000 -0.532284 -14.4842 79 2.0000 -0.529612 -14.4115 80 2.0000 -0.525981 -14.3127 81 2.0000 -0.523767 -14.2524 82 2.0000 -0.521437 -14.1890 83 2.0000 -0.517831 -14.0909 84 2.0000 -0.509929 -13.8759 85 2.0000 -0.503726 -13.7071 86 2.0000 -0.499784 -13.5998 87 2.0000 -0.499691 -13.5973 88 2.0000 -0.490806 -13.3555 89 2.0000 -0.490370 -13.3436 90 2.0000 -0.488034 -13.2801 91 2.0000 -0.486734 -13.2447 92 2.0000 -0.464655 -12.6439 93 2.0000 -0.456118 -12.4116 94 2.0000 -0.450384 -12.2556 95 2.0000 -0.437197 -11.8967 96 2.0000 -0.422028 -11.4840 97 2.0000 -0.418760 -11.3950 98 2.0000 -0.408680 -11.1207 99 2.0000 -0.388696 -10.5770 100 2.0000 -0.361967 -9.8496 101 0.0000 -0.084240 -2.2923 102 0.0000 -0.060103 -1.6355 103 0.0000 -0.034197 -0.9306 104 0.0000 -0.008891 -0.2419 105 0.0000 0.033840 0.9208 106 0.0000 0.040815 1.1106 107 0.0000 0.050676 1.3790 108 0.0000 0.062710 1.7064 109 0.0000 0.074630 2.0308 110 0.0000 0.075950 2.0667 111 0.0000 0.080208 2.1826 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.102748 1 C : -0.443069 2 C : 0.007341 3 C : 0.034479 4 C : -0.210883 5 C : -0.182060 6 C : -0.031820 7 C : -0.035738 8 C : -0.041411 9 C : 0.013807 10 H : 0.088995 11 C : 0.646307 12 O : -0.343241 13 O : -0.340298 14 H : 0.236949 15 H : 0.082882 16 H : 0.074825 17 H : 0.079022 18 H : 0.103649 19 H : 0.104838 20 H : 0.086065 21 C : -0.194470 22 C : -0.016228 23 C : -0.191959 24 C : 0.210971 25 C : -0.206612 26 C : -0.025537 27 C : 0.129902 28 N : -0.101989 29 C : 0.130776 30 N : -0.113634 31 C : 0.125906 32 N : -0.111342 33 C : 0.066013 34 O : -0.314321 35 C : 0.623528 36 N : -0.065266 37 H : 0.097353 38 H : 0.258380 39 O : -0.334856 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.190907 s : 3.190907 pz : 0.940277 p : 2.669985 px : 0.830044 py : 0.899664 dz2 : 0.002859 d : 0.036360 dxz : 0.007601 dyz : 0.002522 dx2y2 : 0.012315 dxy : 0.011063 1 C s : 3.186378 s : 3.186378 pz : 1.058152 p : 3.213498 px : 1.084502 py : 1.070844 dz2 : 0.003595 d : 0.043193 dxz : 0.004896 dyz : 0.006729 dx2y2 : 0.013748 dxy : 0.014226 2 C s : 3.145549 s : 3.145549 pz : 0.995543 p : 2.810294 px : 0.927806 py : 0.886946 dz2 : 0.002864 d : 0.036815 dxz : 0.004079 dyz : 0.005953 dx2y2 : 0.012358 dxy : 0.011561 3 C s : 3.157011 s : 3.157011 pz : 0.963402 p : 2.771882 px : 0.898747 py : 0.909733 dz2 : 0.002848 d : 0.036628 dxz : 0.007323 dyz : 0.002499 dx2y2 : 0.012797 dxy : 0.011161 4 C s : 3.113130 s : 3.113130 pz : 0.987478 p : 3.052057 px : 0.933230 py : 1.131349 dz2 : 0.003545 d : 0.045696 dxz : 0.007134 dyz : 0.005948 dx2y2 : 0.014929 dxy : 0.014140 5 C s : 3.104969 s : 3.104969 pz : 0.998720 p : 3.031413 px : 0.926825 py : 1.105868 dz2 : 0.003535 d : 0.045678 dxz : 0.007089 dyz : 0.005967 dx2y2 : 0.014892 dxy : 0.014194 6 C s : 3.165660 s : 3.165660 pz : 0.998364 p : 2.829649 px : 0.914611 py : 0.916674 dz2 : 0.002840 d : 0.036511 dxz : 0.007152 dyz : 0.002448 dx2y2 : 0.012942 dxy : 0.011129 7 C s : 3.155569 s : 3.155569 pz : 0.952695 p : 2.843056 px : 0.952027 py : 0.938334 dz2 : 0.002797 d : 0.037113 dxz : 0.004297 dyz : 0.005589 dx2y2 : 0.012078 dxy : 0.012352 8 C s : 3.158045 s : 3.158045 pz : 0.957190 p : 2.846302 px : 0.951168 py : 0.937944 dz2 : 0.002776 d : 0.037065 dxz : 0.004256 dyz : 0.005513 dx2y2 : 0.012160 dxy : 0.012360 9 C s : 3.167990 s : 3.167990 pz : 0.976719 p : 2.781761 px : 0.904264 py : 0.900778 dz2 : 0.002840 d : 0.036442 dxz : 0.006958 dyz : 0.002560 dx2y2 : 0.012821 dxy : 0.011263 10 H s : 0.892042 s : 0.892042 pz : 0.003274 p : 0.018962 px : 0.002266 py : 0.013422 11 C s : 2.904977 s : 2.904977 pz : 0.749558 p : 2.304272 px : 0.759023 py : 0.795691 dz2 : 0.018553 d : 0.144444 dxz : 0.020247 dyz : 0.023804 dx2y2 : 0.028715 dxy : 0.053126 12 O s : 3.791759 s : 3.791759 pz : 1.411031 p : 4.526206 px : 1.774269 py : 1.340907 dz2 : 0.004188 d : 0.025276 dxz : 0.001187 dyz : 0.008040 dx2y2 : 0.007042 dxy : 0.004819 13 O s : 3.741895 s : 3.741895 pz : 1.609680 p : 4.579963 px : 1.553715 py : 1.416568 dz2 : 0.001922 d : 0.018439 dxz : 0.005031 dyz : 0.001488 dx2y2 : 0.004399 dxy : 0.005600 14 H s : 0.707159 s : 0.707159 pz : 0.017846 p : 0.055891 px : 0.011189 py : 0.026857 15 H s : 0.898151 s : 0.898151 pz : 0.003466 p : 0.018968 px : 0.010399 py : 0.005103 16 H s : 0.906527 s : 0.906527 pz : 0.003355 p : 0.018649 px : 0.002146 py : 0.013148 17 H s : 0.902405 s : 0.902405 pz : 0.003282 p : 0.018573 px : 0.002101 py : 0.013190 18 H s : 0.877673 s : 0.877673 pz : 0.003108 p : 0.018678 px : 0.010737 py : 0.004833 19 H s : 0.876445 s : 0.876445 pz : 0.003092 p : 0.018717 px : 0.010825 py : 0.004800 20 H s : 0.895171 s : 0.895171 pz : 0.003484 p : 0.018765 px : 0.002122 py : 0.013158 21 C s : 3.181037 s : 3.181037 pz : 0.995665 p : 2.970910 px : 0.926008 py : 1.049237 dz2 : 0.004014 d : 0.042523 dxz : 0.007239 dyz : 0.004923 dx2y2 : 0.013342 dxy : 0.013004 22 C s : 3.116444 s : 3.116444 pz : 1.019604 p : 2.851989 px : 0.919750 py : 0.912634 dz2 : 0.003995 d : 0.047796 dxz : 0.007311 dyz : 0.006663 dx2y2 : 0.014364 dxy : 0.015463 23 C s : 3.138163 s : 3.138163 pz : 1.030462 p : 3.006371 px : 0.930796 py : 1.045113 dz2 : 0.003933 d : 0.047425 dxz : 0.005899 dyz : 0.007333 dx2y2 : 0.016051 dxy : 0.014208 24 C s : 3.210476 s : 3.210476 pz : 0.894470 p : 2.542188 px : 0.798038 py : 0.849680 dz2 : 0.003241 d : 0.036365 dxz : 0.006583 dyz : 0.003746 dx2y2 : 0.011460 dxy : 0.011334 25 C s : 3.143280 s : 3.143280 pz : 1.043405 p : 3.015957 px : 0.974290 py : 0.998261 dz2 : 0.004026 d : 0.047375 dxz : 0.006780 dyz : 0.006361 dx2y2 : 0.014149 dxy : 0.016060 26 C s : 3.133275 s : 3.133275 pz : 0.990684 p : 2.844737 px : 0.930026 py : 0.924027 dz2 : 0.003961 d : 0.047525 dxz : 0.006194 dyz : 0.007627 dx2y2 : 0.015373 dxy : 0.014370 27 C s : 2.989112 s : 2.989112 pz : 0.937309 p : 2.834793 px : 0.965928 py : 0.931556 dz2 : 0.003796 d : 0.046193 dxz : 0.016070 dyz : 0.000318 dx2y2 : 0.010964 dxy : 0.015046 28 N s : 3.696124 s : 3.696124 pz : 1.022104 p : 3.366622 px : 1.315178 py : 1.029340 dz2 : 0.003158 d : 0.039243 dxz : 0.012979 dyz : 0.000226 dx2y2 : 0.009678 dxy : 0.013200 29 C s : 2.996575 s : 2.996575 pz : 0.930814 p : 2.825917 px : 0.928310 py : 0.966794 dz2 : 0.003759 d : 0.046732 dxz : 0.005425 dyz : 0.011877 dx2y2 : 0.014453 dxy : 0.011219 30 N s : 3.687131 s : 3.687131 pz : 1.039404 p : 3.387283 px : 1.116406 py : 1.231472 dz2 : 0.003171 d : 0.039221 dxz : 0.004145 dyz : 0.009035 dx2y2 : 0.012884 dxy : 0.009987 31 C s : 3.000442 s : 3.000442 pz : 0.931542 p : 2.826919 px : 0.957207 py : 0.938171 dz2 : 0.003778 d : 0.046732 dxz : 0.016927 dyz : 0.000302 dx2y2 : 0.010801 dxy : 0.014924 32 N s : 3.694597 s : 3.694597 pz : 1.035196 p : 3.377426 px : 1.312655 py : 1.029576 dz2 : 0.003177 d : 0.039319 dxz : 0.013023 dyz : 0.000180 dx2y2 : 0.009658 dxy : 0.013280 33 C s : 3.006084 s : 3.006084 pz : 0.962688 p : 2.881524 px : 0.952450 py : 0.966386 dz2 : 0.003782 d : 0.046379 dxz : 0.005102 dyz : 0.011643 dx2y2 : 0.014429 dxy : 0.011423 34 O s : 3.803547 s : 3.803547 pz : 1.422371 p : 4.484893 px : 1.338438 py : 1.724085 dz2 : 0.005681 d : 0.025881 dxz : 0.007219 dyz : 0.003069 dx2y2 : 0.005802 dxy : 0.004109 35 C s : 2.923777 s : 2.923777 pz : 0.757116 p : 2.307266 px : 0.784554 py : 0.765596 dz2 : 0.031571 d : 0.145429 dxz : 0.022982 dyz : 0.028620 dx2y2 : 0.024447 dxy : 0.037810 36 N s : 3.712516 s : 3.712516 pz : 1.003210 p : 3.312795 px : 1.086358 py : 1.223227 dz2 : 0.003218 d : 0.039955 dxz : 0.004379 dyz : 0.009109 dx2y2 : 0.013110 dxy : 0.010139 37 H s : 0.883389 s : 0.883389 pz : 0.003095 p : 0.019258 px : 0.004117 py : 0.012045 38 H s : 0.686365 s : 0.686365 pz : 0.020883 p : 0.055255 px : 0.021471 py : 0.012901 39 O s : 3.750091 s : 3.750091 pz : 1.449642 p : 4.565714 px : 1.555945 py : 1.560128 dz2 : 0.001681 d : 0.019050 dxz : 0.001559 dyz : 0.006996 dx2y2 : 0.003218 dxy : 0.005596 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.015130 1 C : -0.104446 2 C : -0.060510 3 C : -0.033825 4 C : -0.039732 5 C : -0.047934 6 C : -0.059474 7 C : -0.039184 8 C : -0.040504 9 C : -0.042541 10 H : 0.074197 11 C : 0.142859 12 O : -0.170020 13 O : -0.109690 14 H : 0.148716 15 H : 0.069295 16 H : 0.071735 17 H : 0.071963 18 H : 0.077964 19 H : 0.078397 20 H : 0.068931 21 C : -0.034086 22 C : -0.026759 23 C : -0.033920 24 C : 0.037902 25 C : -0.037398 26 C : -0.006241 27 C : -0.001823 28 N : -0.016603 29 C : 0.001201 30 N : -0.032959 31 C : 0.000327 32 N : -0.027411 33 C : -0.030702 34 O : -0.135394 35 C : 0.146077 36 N : 0.008641 37 H : 0.094436 38 H : 0.136568 39 O : -0.082922 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.878890 s : 2.878890 pz : 0.944536 p : 3.044770 px : 1.045445 py : 1.054789 dz2 : 0.006142 d : 0.091470 dxz : 0.015650 dyz : 0.004132 dx2y2 : 0.036082 dxy : 0.029464 1 C s : 2.878331 s : 2.878331 pz : 0.994858 p : 3.120382 px : 1.058212 py : 1.067312 dz2 : 0.007723 d : 0.105732 dxz : 0.009683 dyz : 0.013427 dx2y2 : 0.036895 dxy : 0.038004 2 C s : 2.878393 s : 2.878393 pz : 0.978606 p : 3.089884 px : 1.064051 py : 1.047227 dz2 : 0.006179 d : 0.092233 dxz : 0.007144 dyz : 0.012451 dx2y2 : 0.033349 dxy : 0.033111 3 C s : 2.880787 s : 2.880787 pz : 0.959159 p : 3.061870 px : 1.053453 py : 1.049258 dz2 : 0.006148 d : 0.091169 dxz : 0.014931 dyz : 0.003968 dx2y2 : 0.036267 dxy : 0.029855 4 C s : 2.856914 s : 2.856914 pz : 0.957469 p : 3.072233 px : 1.051261 py : 1.063503 dz2 : 0.007151 d : 0.110585 dxz : 0.013782 dyz : 0.012116 dx2y2 : 0.039327 dxy : 0.038209 5 C s : 2.854821 s : 2.854821 pz : 0.968284 p : 3.082165 px : 1.048533 py : 1.065348 dz2 : 0.007152 d : 0.110949 dxz : 0.013856 dyz : 0.012114 dx2y2 : 0.039252 dxy : 0.038575 6 C s : 2.881928 s : 2.881928 pz : 0.980430 p : 3.086722 px : 1.056282 py : 1.050011 dz2 : 0.006094 d : 0.090824 dxz : 0.014568 dyz : 0.003843 dx2y2 : 0.036564 dxy : 0.029755 7 C s : 2.884684 s : 2.884684 pz : 0.942339 p : 3.063407 px : 1.063497 py : 1.057570 dz2 : 0.006033 d : 0.091093 dxz : 0.007544 dyz : 0.011234 dx2y2 : 0.032513 dxy : 0.033769 8 C s : 2.884670 s : 2.884670 pz : 0.943858 p : 3.064963 px : 1.063784 py : 1.057321 dz2 : 0.006013 d : 0.090871 dxz : 0.007393 dyz : 0.011049 dx2y2 : 0.032624 dxy : 0.033792 9 C s : 2.882205 s : 2.882205 pz : 0.964915 p : 3.069807 px : 1.054003 py : 1.050890 dz2 : 0.006094 d : 0.090529 dxz : 0.014142 dyz : 0.003981 dx2y2 : 0.036322 dxy : 0.029990 10 H s : 0.874544 s : 0.874544 pz : 0.009414 p : 0.051259 px : 0.007701 py : 0.034144 11 C s : 2.848720 s : 2.848720 pz : 0.809905 p : 2.705563 px : 0.930257 py : 0.965401 dz2 : 0.035491 d : 0.302858 dxz : 0.041329 dyz : 0.049314 dx2y2 : 0.062923 dxy : 0.113801 12 O s : 3.543540 s : 3.543540 pz : 1.416699 p : 4.583682 px : 1.735209 py : 1.431773 dz2 : 0.005885 d : 0.042798 dxz : 0.001752 dyz : 0.013704 dx2y2 : 0.013394 dxy : 0.008064 13 O s : 3.455685 s : 3.455685 pz : 1.599747 p : 4.617329 px : 1.581525 py : 1.436056 dz2 : 0.003233 d : 0.036676 dxz : 0.007984 dyz : 0.006097 dx2y2 : 0.009046 dxy : 0.010317 14 H s : 0.714109 s : 0.714109 pz : 0.044110 p : 0.137175 px : 0.031581 py : 0.061483 15 H s : 0.879400 s : 0.879400 pz : 0.010071 p : 0.051305 px : 0.026664 py : 0.014570 16 H s : 0.878401 s : 0.878401 pz : 0.009638 p : 0.049864 px : 0.007461 py : 0.032765 17 H s : 0.877810 s : 0.877810 pz : 0.009740 p : 0.050227 px : 0.007499 py : 0.032989 18 H s : 0.871834 s : 0.871834 pz : 0.009180 p : 0.050202 px : 0.026954 py : 0.014068 19 H s : 0.871370 s : 0.871370 pz : 0.009117 p : 0.050233 px : 0.027133 py : 0.013983 20 H s : 0.880303 s : 0.880303 pz : 0.010174 p : 0.050766 px : 0.007627 py : 0.032965 21 C s : 2.870485 s : 2.870485 pz : 0.960504 p : 3.058698 px : 1.048360 py : 1.049834 dz2 : 0.008255 d : 0.104904 dxz : 0.014515 dyz : 0.009690 dx2y2 : 0.036448 dxy : 0.035995 22 C s : 2.849395 s : 2.849395 pz : 0.979677 p : 3.060359 px : 1.050698 py : 1.029984 dz2 : 0.008158 d : 0.117004 dxz : 0.014686 dyz : 0.013412 dx2y2 : 0.038010 dxy : 0.042739 23 C s : 2.851493 s : 2.851493 pz : 0.980689 p : 3.067635 px : 1.017832 py : 1.069113 dz2 : 0.008042 d : 0.114793 dxz : 0.011707 dyz : 0.014665 dx2y2 : 0.043135 dxy : 0.037244 24 C s : 2.876421 s : 2.876421 pz : 0.912705 p : 2.995492 px : 1.031689 py : 1.051098 dz2 : 0.006711 d : 0.090185 dxz : 0.013280 dyz : 0.006591 dx2y2 : 0.031697 dxy : 0.031907 25 C s : 2.852472 s : 2.852472 pz : 0.985188 p : 3.070631 px : 1.059665 py : 1.025778 dz2 : 0.008141 d : 0.114295 dxz : 0.013227 dyz : 0.012763 dx2y2 : 0.037204 dxy : 0.042960 26 C s : 2.850137 s : 2.850137 pz : 0.960491 p : 3.040124 px : 1.022848 py : 1.056785 dz2 : 0.008064 d : 0.115981 dxz : 0.012340 dyz : 0.015377 dx2y2 : 0.042438 dxy : 0.037761 27 C s : 2.916660 s : 2.916660 pz : 0.926578 p : 2.980520 px : 1.134507 py : 0.919435 dz2 : 0.010201 d : 0.104643 dxz : 0.031662 dyz : 0.000559 dx2y2 : 0.030923 dxy : 0.031298 28 N s : 3.430358 s : 3.430358 pz : 1.033069 p : 3.521182 px : 1.443282 py : 1.044831 dz2 : 0.006899 d : 0.065063 dxz : 0.018224 dyz : 0.000306 dx2y2 : 0.020524 dxy : 0.019110 29 C s : 2.919876 s : 2.919876 pz : 0.920448 p : 2.973177 px : 0.981751 py : 1.070977 dz2 : 0.010065 d : 0.105746 dxz : 0.010761 dyz : 0.023294 dx2y2 : 0.031108 dxy : 0.030517 30 N s : 3.430216 s : 3.430216 pz : 1.049912 p : 3.537989 px : 1.165147 py : 1.322930 dz2 : 0.006896 d : 0.064754 dxz : 0.005755 dyz : 0.012633 dx2y2 : 0.019176 dxy : 0.020295 31 C s : 2.919343 s : 2.919343 pz : 0.920820 p : 2.974727 px : 1.138445 py : 0.915461 dz2 : 0.010101 d : 0.105602 dxz : 0.033327 dyz : 0.000533 dx2y2 : 0.030435 dxy : 0.031206 32 N s : 3.430281 s : 3.430281 pz : 1.046673 p : 3.532105 px : 1.441468 py : 1.043965 dz2 : 0.006920 d : 0.065024 dxz : 0.018200 dyz : 0.000260 dx2y2 : 0.020530 dxy : 0.019114 33 C s : 2.917686 s : 2.917686 pz : 0.941829 p : 3.008125 px : 0.992969 py : 1.073327 dz2 : 0.010184 d : 0.104891 dxz : 0.010272 dyz : 0.022474 dx2y2 : 0.030854 dxy : 0.031107 34 O s : 3.547455 s : 3.547455 pz : 1.447057 p : 4.544357 px : 1.399851 py : 1.697450 dz2 : 0.007404 d : 0.043582 dxz : 0.014802 dyz : 0.004813 dx2y2 : 0.009133 dxy : 0.007429 35 C s : 2.841704 s : 2.841704 pz : 0.863275 p : 2.708491 px : 0.909868 py : 0.935349 dz2 : 0.059811 d : 0.303728 dxz : 0.050692 dyz : 0.060544 dx2y2 : 0.051243 dxy : 0.081438 36 N s : 3.433397 s : 3.433397 pz : 1.020783 p : 3.491325 px : 1.150525 py : 1.320016 dz2 : 0.007001 d : 0.066638 dxz : 0.006132 dyz : 0.013012 dx2y2 : 0.019718 dxy : 0.020774 37 H s : 0.854093 s : 0.854093 pz : 0.008681 p : 0.051470 px : 0.011840 py : 0.030949 38 H s : 0.725334 s : 0.725334 pz : 0.048640 p : 0.138098 px : 0.051979 py : 0.037479 39 O s : 3.454696 s : 3.454696 pz : 1.453273 p : 4.591002 px : 1.544999 py : 1.592730 dz2 : 0.003170 d : 0.037225 dxz : 0.006724 dyz : 0.012999 dx2y2 : 0.005039 dxy : 0.009293 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.8973 6.0000 0.1027 3.7991 3.7991 -0.0000 1 C 6.4431 6.0000 -0.4431 3.7705 3.7705 -0.0000 2 C 5.9927 6.0000 0.0073 3.8123 3.8123 -0.0000 3 C 5.9655 6.0000 0.0345 3.8811 3.8811 -0.0000 4 C 6.2109 6.0000 -0.2109 3.8577 3.8577 -0.0000 5 C 6.1821 6.0000 -0.1821 3.7899 3.7899 -0.0000 6 C 6.0318 6.0000 -0.0318 3.8506 3.8506 -0.0000 7 C 6.0357 6.0000 -0.0357 3.8748 3.8748 -0.0000 8 C 6.0414 6.0000 -0.0414 3.8618 3.8618 -0.0000 9 C 5.9862 6.0000 0.0138 3.8363 3.8363 -0.0000 10 H 0.9110 1.0000 0.0890 1.0036 1.0036 -0.0000 11 C 5.3537 6.0000 0.6463 4.0314 4.0314 -0.0000 12 O 8.3432 8.0000 -0.3432 2.1814 2.1814 0.0000 13 O 8.3403 8.0000 -0.3403 2.1624 2.1624 0.0000 14 H 0.7631 1.0000 0.2369 0.9791 0.9791 -0.0000 15 H 0.9171 1.0000 0.0829 0.9963 0.9963 -0.0000 16 H 0.9252 1.0000 0.0748 0.9813 0.9813 -0.0000 17 H 0.9210 1.0000 0.0790 0.9804 0.9804 -0.0000 18 H 0.8964 1.0000 0.1036 0.9711 0.9711 0.0000 19 H 0.8952 1.0000 0.1048 0.9730 0.9730 -0.0000 20 H 0.9139 1.0000 0.0861 0.9880 0.9880 0.0000 21 C 6.1945 6.0000 -0.1945 3.7398 3.7398 -0.0000 22 C 6.0162 6.0000 -0.0162 3.7382 3.7382 -0.0000 23 C 6.1920 6.0000 -0.1920 3.8642 3.8642 -0.0000 24 C 5.7890 6.0000 0.2110 3.7695 3.7695 -0.0000 25 C 6.2066 6.0000 -0.2066 3.8426 3.8426 -0.0000 26 C 6.0255 6.0000 -0.0255 3.7981 3.7981 -0.0000 27 C 5.8701 6.0000 0.1299 4.0322 4.0322 -0.0000 28 N 7.1020 7.0000 -0.1020 3.1513 3.1513 -0.0000 29 C 5.8692 6.0000 0.1308 4.0199 4.0199 -0.0000 30 N 7.1136 7.0000 -0.1136 3.1621 3.1621 0.0000 31 C 5.8741 6.0000 0.1259 4.0043 4.0043 -0.0000 32 N 7.1113 7.0000 -0.1113 3.1543 3.1543 -0.0000 33 C 5.9340 6.0000 0.0660 4.0064 4.0064 -0.0000 34 O 8.3143 8.0000 -0.3143 2.1935 2.1935 0.0000 35 C 5.3765 6.0000 0.6235 4.0493 4.0493 -0.0000 36 N 7.0653 7.0000 -0.0653 3.1228 3.1228 -0.0000 37 H 0.9026 1.0000 0.0974 0.9844 0.9844 -0.0000 38 H 0.7416 1.0000 0.2584 0.9793 0.9793 0.0000 39 O 8.3349 8.0000 -0.3349 2.1506 2.1506 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.5316 B( 0-C , 5-C ) : 1.2610 B( 0-C , 10-H ) : 0.9676 B( 1-C , 2-C ) : 1.2277 B( 1-C , 11-C ) : 0.9669 B( 2-C , 3-C ) : 1.6085 B( 2-C , 15-H ) : 0.9596 B( 3-C , 4-C ) : 1.2791 B( 3-C , 16-H ) : 0.9695 B( 4-C , 5-C ) : 1.2967 B( 4-C , 9-C ) : 1.2704 B( 5-C , 6-C ) : 1.2597 B( 6-C , 7-C ) : 1.5968 B( 6-C , 20-H ) : 0.9700 B( 7-C , 8-C ) : 1.2929 B( 7-C , 19-H ) : 0.9644 B( 8-C , 9-C ) : 1.5877 B( 8-C , 18-H ) : 0.9665 B( 9-C , 17-H ) : 0.9742 B( 11-C , 12-O ) : 2.0122 B( 11-C , 13-O ) : 1.1196 B( 13-O , 14-H ) : 0.9385 B( 21-C , 22-C ) : 1.3427 B( 21-C , 26-C ) : 1.3607 B( 21-C , 35-C ) : 0.9777 B( 22-C , 23-C ) : 1.3396 B( 22-C , 33-C ) : 1.0482 B( 23-C , 24-C ) : 1.4156 B( 23-C , 31-C ) : 1.0552 B( 24-C , 25-C ) : 1.3958 B( 24-C , 37-H ) : 0.9718 B( 25-C , 26-C ) : 1.3403 B( 25-C , 29-C ) : 1.0539 B( 26-C , 27-C ) : 1.0668 B( 27-C , 28-N ) : 3.0439 B( 29-C , 30-N ) : 3.0709 B( 31-C , 32-N ) : 3.0603 B( 33-C , 36-N ) : 3.0221 B( 34-O , 35-C ) : 2.0115 B( 35-C , 39-O ) : 1.1123 B( 38-H , 39-O ) : 0.9081 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 49 sec Total time .... 49.728 sec Sum of individual times .... 47.764 sec ( 96.1%) SCF preparation .... 0.336 sec ( 0.7%) Fock matrix formation .... 45.884 sec ( 92.3%) Startup .... 0.032 sec ( 0.1% of F) Split-RI-J .... 5.443 sec ( 11.9% of F) Chain of spheres X .... 37.941 sec ( 82.7% of F) XC integration .... 3.285 sec ( 7.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.888 sec ( 27.0% of XC) Density eval. .... 0.721 sec ( 21.9% of XC) XC-Functional eval. .... 0.174 sec ( 5.3% of XC) XC-Potential eval. .... 0.674 sec ( 20.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.177 sec ( 0.4%) Total Energy calculation .... 0.080 sec ( 0.2%) Population analysis .... 0.094 sec ( 0.2%) Orbital Transformation .... 0.112 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.521 sec ( 1.0%) SOSCF solution .... 0.560 sec ( 1.1%) Finished LeanSCF after 49.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 63.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6069, 0.9894, 0.1333) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 34.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The wB97X-V (D4 replacing VV10) functional using revised D4 parameters is recognized --- see doi.org/10.1063/5.0133026 --- Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.110520581 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.414651955835 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.1 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000207731 0.000698128 0.001331725 2 C : -0.000638398 0.000191607 0.001010507 3 C : -0.000550221 -0.000820861 0.000891615 4 C : -0.000492092 -0.001105419 0.000965873 5 C : 0.000010281 -0.000695308 0.001318575 6 C : 0.000124011 0.000414974 0.001491567 7 C : 0.000678394 0.000756596 0.001345013 8 C : 0.000965429 0.000309014 0.001072027 9 C : 0.000928859 -0.000379032 0.001035859 10 C : 0.000578383 -0.000900121 0.001145989 11 H : -0.000059385 0.000293021 0.000265851 12 C : -0.000874861 0.000468868 0.000478729 13 O : -0.000668532 0.000637231 0.000287148 14 O : -0.000675475 -0.000013394 0.000392490 15 H : -0.000220319 0.000044482 0.000072305 16 H : -0.000181229 -0.000249104 0.000098374 17 H : -0.000115426 -0.000296429 0.000118457 18 H : 0.000105460 -0.000279363 0.000180641 19 H : 0.000231283 -0.000118733 0.000122787 20 H : 0.000225303 0.000115940 0.000136745 21 H : 0.000161273 0.000256889 0.000240824 22 C : 0.000239271 0.000550927 -0.001215638 23 C : -0.000423321 0.000326253 -0.001310621 24 C : -0.000578360 -0.000430476 -0.001353908 25 C : -0.000337874 -0.000905053 -0.001175098 26 C : 0.000133369 -0.000810043 -0.001172289 27 C : 0.000542241 -0.000183982 -0.001280652 28 C : 0.001223957 0.000044496 -0.000801132 29 N : 0.001208668 0.000021381 -0.000386363 30 C : 0.000357103 -0.001116342 -0.000658412 31 N : 0.000393287 -0.000955136 -0.000264137 32 C : -0.000992896 -0.000503257 -0.001006921 33 N : -0.000987624 -0.000428906 -0.000670891 34 C : -0.000611700 0.000988037 -0.000899979 35 O : 0.000390601 0.000770416 -0.000492278 36 C : 0.000441477 0.001088232 -0.000541882 37 N : -0.000625296 0.000986984 -0.000567171 38 H : -0.000115851 -0.000296120 -0.000170508 39 H : 0.000144051 0.000469085 -0.000106859 40 O : 0.000273889 0.001054517 0.000071638 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0075451158 RMS gradient ... 0.0006887717 MAX gradient ... 0.0014915672 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005872325 -0.000212078 0.001971422 2 C : 0.006577836 0.003154480 -0.002660373 3 C : -0.005192036 0.002399636 -0.002166294 4 C : 0.000067763 0.000155205 -0.000266675 5 C : 0.000121480 0.000783575 -0.000149355 6 C : 0.002292963 0.000711086 -0.000271157 7 C : 0.000060149 -0.000769652 -0.000835749 8 C : 0.000090108 -0.000742518 0.000136511 9 C : 0.000770726 0.000030859 -0.000468000 10 C : 0.000211013 0.000725139 -0.000289541 11 H : 0.003615225 -0.000720285 -0.001122892 12 C : 0.003370604 -0.007986064 0.002775019 13 O : -0.002536234 0.001416362 -0.001625399 14 O : -0.003990126 -0.000006529 0.000286898 15 H : 0.000966212 0.000158554 -0.000658330 16 H : -0.001014185 0.002070422 0.002317830 17 H : 0.000244396 -0.000309916 0.000600061 18 H : 0.000005342 -0.000175451 0.000211869 19 H : 0.000135788 -0.000153384 0.000347255 20 H : 0.000370865 -0.000152089 0.000382687 21 H : -0.001535792 0.000372370 -0.001053049 22 C : 0.002390273 -0.003331490 -0.004631503 23 C : 0.004155183 0.001923880 -0.000860228 24 C : 0.000263294 0.000556527 0.000878233 25 C : 0.000698819 -0.000644602 -0.000009970 26 C : -0.000335042 -0.001472461 0.000006660 27 C : -0.003980175 0.002472624 0.002598494 28 C : -0.003260849 0.001164876 0.001082336 29 N : 0.001445663 0.003024142 -0.001408091 30 C : -0.000507019 -0.000201594 0.000162270 31 N : 0.000384792 -0.000194382 -0.000390094 32 C : -0.000072763 -0.000774835 0.000517139 33 N : -0.000122685 0.000335777 -0.000985571 34 C : 0.007791786 0.002071600 0.003162635 35 O : 0.007961587 0.007035229 -0.002969192 36 C : -0.012645321 -0.020903831 0.002588110 37 N : 0.000869510 0.001866703 0.001024314 38 H : 0.000101576 0.000143327 0.000295166 39 H : 0.002952855 -0.003675865 -0.000401048 40 O : -0.006851255 0.009854656 0.001877604 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : -0.0000964742 0.0001891604 0.0001409085 Norm of the Cartesian gradient ... 0.0372189426 RMS gradient ... 0.0033976091 MAX gradient ... 0.0209038315 ------- TIMINGS ------- Total SCF gradient time .... 16.615 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.8%) RI-J Coulomb gradient .... 0.947 sec ( 5.7%) COSX gradient .... 14.093 sec ( 84.8%) XC gradient .... 1.403 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.5 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... NO Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6069, 0.9894, 0.1333) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (40 nuclei) ----------------------- MaxCore ... 4096 MB Number of batches ... 1 BATCH 0: Atoms 0 - 39 (120 perturbations) => H(core) and overlap derivative integrals ... done ( 0.5 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 34.8 sec) => RI-J response operators ... done ( 3.6 sec) => Chain of spheres derivative integrals ... done ( 16.4 sec) => Chain of spheres response operator ... done ( 51.6 sec) => XC derivative integrals ... done ( 49.0 sec) => XC response operators ... done ( 18.8 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 176.0 sec geometrical perturbations done (176.0 sec) Property integrals calculated in 176.0 sec Maximum memory used throughout the entire PROPINT-calculation: 1228.6 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.606853 0.989375 0.133343 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 120 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 120 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (naphthalene-12COOH_TCNB-15COOH.grid_cpscf.tmp) Recalculating density on grid ... (naphthalene-12COOH_TCNB-15COOH.grho_cpscf0.tmp) done Calculating the xc-kernel ... (naphthalene-12COOH_TCNB-15COOH.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 470 Dimension of the CPSCF-problem ... 37269 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-05 Number of perturbations ... 120 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 4.8057e-01 ( 30.7 sec 0/120 done) ITERATION 1: ||err||_max = 1.0028e-01 ( 28.9 sec 0/120 done) ITERATION 2: ||err||_max = 6.7206e-02 ( 29.0 sec 0/120 done) ITERATION 3: ||err||_max = 2.1977e-02 ( 29.1 sec 0/120 done) ITERATION 4: ||err||_max = 9.6267e-03 ( 28.8 sec 0/120 done) ITERATION 5: ||err||_max = 3.7932e-03 ( 28.8 sec 0/120 done) ITERATION 6: ||err||_max = 1.9212e-03 ( 28.6 sec 0/120 done) ITERATION 7: ||err||_max = 6.7761e-04 ( 29.0 sec 5/120 done) ITERATION 8: ||err||_max = 3.1323e-04 ( 28.0 sec 19/120 done) ITERATION 9: ||err||_max = 1.1404e-04 ( 24.6 sec 57/120 done) ITERATION 10: ||err||_max = 5.2951e-05 ( 14.9 sec 96/120 done) ITERATION 11: ||err||_max = 2.1660e-05 ( 7.8 sec 120/120 done) CP-SCF equations solved in 308.5 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1354.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.606853 0.989375 0.133343 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 6.3 sec) => RI-J Hessian ... done ( 34.4 sec) => COSX Hessian ... done (181.6 sec) => XC-Hessian ... done ( 13.3 sec) => Van der Waals-Hessian ... done ( 0.4 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- 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: -17.28 cm**-1 ***imaginary mode*** 7: 28.04 cm**-1 8: 40.46 cm**-1 9: 43.32 cm**-1 10: 60.18 cm**-1 11: 71.73 cm**-1 12: 78.52 cm**-1 13: 84.38 cm**-1 14: 91.10 cm**-1 15: 109.60 cm**-1 16: 115.07 cm**-1 17: 123.03 cm**-1 18: 133.63 cm**-1 19: 142.64 cm**-1 20: 157.16 cm**-1 21: 167.88 cm**-1 22: 187.72 cm**-1 23: 207.61 cm**-1 24: 210.99 cm**-1 25: 227.98 cm**-1 26: 252.79 cm**-1 27: 255.94 cm**-1 28: 327.34 cm**-1 29: 329.16 cm**-1 30: 357.15 cm**-1 31: 360.23 cm**-1 32: 361.95 cm**-1 33: 363.47 cm**-1 34: 407.82 cm**-1 35: 429.32 cm**-1 36: 443.79 cm**-1 37: 462.17 cm**-1 38: 466.27 cm**-1 39: 483.89 cm**-1 40: 494.34 cm**-1 41: 498.90 cm**-1 42: 508.04 cm**-1 43: 516.25 cm**-1 44: 532.20 cm**-1 45: 535.40 cm**-1 46: 554.14 cm**-1 47: 575.83 cm**-1 48: 591.50 cm**-1 49: 598.27 cm**-1 50: 641.86 cm**-1 51: 651.60 cm**-1 52: 652.53 cm**-1 53: 712.95 cm**-1 54: 719.44 cm**-1 55: 724.55 cm**-1 56: 740.33 cm**-1 57: 750.12 cm**-1 58: 763.45 cm**-1 59: 793.04 cm**-1 60: 795.92 cm**-1 61: 807.86 cm**-1 62: 814.22 cm**-1 63: 866.77 cm**-1 64: 871.83 cm**-1 65: 892.87 cm**-1 66: 910.57 cm**-1 67: 938.66 cm**-1 68: 956.38 cm**-1 69: 956.98 cm**-1 70: 973.82 cm**-1 71: 1008.84 cm**-1 72: 1020.47 cm**-1 73: 1035.25 cm**-1 74: 1057.04 cm**-1 75: 1079.94 cm**-1 76: 1126.65 cm**-1 77: 1162.65 cm**-1 78: 1173.38 cm**-1 79: 1178.76 cm**-1 80: 1193.22 cm**-1 81: 1209.24 cm**-1 82: 1231.79 cm**-1 83: 1243.83 cm**-1 84: 1253.10 cm**-1 85: 1275.57 cm**-1 86: 1295.75 cm**-1 87: 1307.30 cm**-1 88: 1312.29 cm**-1 89: 1347.77 cm**-1 90: 1374.80 cm**-1 91: 1397.70 cm**-1 92: 1423.09 cm**-1 93: 1446.44 cm**-1 94: 1476.51 cm**-1 95: 1489.65 cm**-1 96: 1529.12 cm**-1 97: 1532.87 cm**-1 98: 1581.28 cm**-1 99: 1654.23 cm**-1 100: 1673.44 cm**-1 101: 1696.70 cm**-1 102: 1699.02 cm**-1 103: 1733.80 cm**-1 104: 1874.95 cm**-1 105: 1883.44 cm**-1 106: 2416.85 cm**-1 107: 2419.10 cm**-1 108: 2420.05 cm**-1 109: 2421.80 cm**-1 110: 3212.51 cm**-1 111: 3213.03 cm**-1 112: 3218.17 cm**-1 113: 3219.53 cm**-1 114: 3233.49 cm**-1 115: 3236.44 cm**-1 116: 3248.10 cm**-1 117: 3267.16 cm**-1 118: 3837.70 cm**-1 119: 3839.05 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 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-0.000181 106 0.000015 -0.000079 0.000011 -0.000073 -0.001347 -0.000213 107 0.000016 -0.000099 -0.000000 -0.000024 0.000923 0.000125 108 -0.000002 -0.000003 0.000000 -0.000024 -0.000206 -0.000041 109 0.000000 0.000011 -0.000003 0.000026 0.000073 0.000012 110 -0.000005 0.000003 0.000002 -0.000000 0.000002 0.000008 111 0.002606 -0.000595 -0.000206 0.412060 0.000023 0.000002 112 0.005444 -0.001450 -0.000489 0.906711 0.000071 -0.000006 113 -0.000317 0.000052 0.000001 -0.001712 -0.000094 0.000019 114 0.000153 -0.000599 -0.000067 0.000034 0.636388 0.097960 115 0.000152 0.000355 -0.000426 -0.000137 0.429327 0.065962 116 -0.000020 -0.000173 0.000166 0.000116 -0.619387 -0.095222 117 -0.000007 0.000030 -0.000004 -0.000002 -0.040029 -0.006164 118 -0.000018 -0.000002 0.000037 0.000020 -0.025802 -0.003958 119 -0.000002 0.000105 -0.000054 -0.000001 0.039342 0.006052 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 28.04 0.000280 1.42 0.003117 (-0.012353 -0.022998 0.049347) 8: 40.46 0.000076 0.38 0.000584 (-0.000885 0.019691 0.013973) 9: 43.32 0.000666 3.37 0.004799 ( 0.013504 0.039631 0.055191) 10: 60.18 0.000544 2.75 0.002820 (-0.032341 0.020225 0.036953) 11: 71.73 0.000816 4.13 0.003551 ( 0.032228 -0.012258 0.048606) 12: 78.52 0.000686 3.47 0.002728 ( 0.008559 -0.000358 0.051523) 13: 84.38 0.000720 3.64 0.002663 (-0.024353 0.044998 -0.006692) 14: 91.10 0.001285 6.49 0.004401 ( 0.000579 -0.007546 0.065908) 15: 109.60 0.000084 0.42 0.000239 ( 0.012364 0.009255 -0.000180) 16: 115.07 0.000823 4.16 0.002232 ( 0.015614 0.044340 -0.004723) 17: 123.03 0.000549 2.77 0.001392 (-0.031101 0.018173 0.009736) 18: 133.63 0.002816 14.23 0.006577 ( 0.006872 0.031467 0.074428) 19: 142.64 0.000977 4.94 0.002136 ( 0.006906 -0.029237 0.035128) 20: 157.16 0.000933 4.72 0.001853 ( 0.033886 0.010436 0.024406) 21: 167.88 0.000989 5.00 0.001839 (-0.037166 -0.011432 0.018086) 22: 187.72 0.000238 1.20 0.000396 (-0.014940 -0.003113 -0.012773) 23: 207.61 0.000319 1.61 0.000480 (-0.012622 -0.007982 -0.016025) 24: 210.99 0.000825 4.17 0.001221 (-0.008693 -0.002447 -0.033749) 25: 227.98 0.000094 0.48 0.000129 (-0.007593 0.008291 0.001516) 26: 252.79 0.001320 6.67 0.001630 (-0.015409 0.001268 0.037291) 27: 255.94 0.001977 9.99 0.002411 (-0.031992 0.035897 -0.009938) 28: 327.34 0.000311 1.57 0.000297 (-0.013390 0.010418 -0.002995) 29: 329.16 0.001072 5.42 0.001016 (-0.014522 -0.006516 -0.027622) 30: 357.15 0.000044 0.22 0.000038 ( 0.000020 -0.006058 0.001246) 31: 360.23 0.001026 5.19 0.000889 ( 0.000101 -0.025504 0.015442) 32: 361.95 0.001164 5.88 0.001004 (-0.019824 -0.021008 -0.013016) 33: 363.47 0.000209 1.06 0.000179 (-0.011057 -0.007559 -0.000193) 34: 407.82 0.001338 6.76 0.001024 ( 0.005877 0.010938 0.029489) 35: 429.32 0.000230 1.16 0.000167 (-0.012548 -0.001591 -0.002617) 36: 443.79 0.006536 33.03 0.004596 (-0.048960 0.027832 -0.037736) 37: 462.17 0.007115 35.96 0.004804 ( 0.050458 -0.045421 -0.013970) 38: 466.27 0.020617 104.19 0.013798 ( 0.031484 0.030218 0.109060) 39: 483.89 0.003787 19.14 0.002442 (-0.000545 0.029448 0.039685) 40: 494.34 0.000801 4.05 0.000506 (-0.002358 0.021598 -0.005789) 41: 498.90 0.007150 36.13 0.004473 ( 0.004216 0.007629 0.066306) 42: 508.04 0.001645 8.31 0.001010 ( 0.022831 -0.002496 -0.021974) 43: 516.25 0.000017 0.09 0.000011 (-0.000453 0.002808 -0.001563) 44: 532.20 0.000948 4.79 0.000556 (-0.008304 0.012039 0.018488) 45: 535.40 0.000720 3.64 0.000420 ( 0.007806 -0.006864 0.017655) 46: 554.14 0.000823 4.16 0.000464 ( 0.018244 -0.003702 -0.010823) 47: 575.83 0.000041 0.21 0.000022 ( 0.002528 0.003416 -0.002065) 48: 591.50 0.001309 6.61 0.000690 (-0.017971 0.009876 -0.016428) 49: 598.27 0.000889 4.49 0.000464 (-0.008340 0.005332 0.019125) 50: 641.86 0.000202 1.02 0.000098 (-0.007302 -0.004787 0.004664) 51: 651.60 0.000979 4.95 0.000469 ( 0.013404 0.015583 -0.006793) 52: 652.53 0.000022 0.11 0.000011 (-0.001858 0.001276 -0.002335) 53: 712.95 0.001653 8.35 0.000724 (-0.011130 -0.017327 0.017303) 54: 719.44 0.000351 1.77 0.000152 ( 0.003574 0.008655 -0.008029) 55: 724.55 0.000225 1.14 0.000097 ( 0.005543 0.007853 -0.002091) 56: 740.33 0.002372 11.99 0.001000 ( 0.007365 -0.025003 0.017899) 57: 750.12 0.000566 2.86 0.000235 ( 0.014302 -0.004448 0.003316) 58: 763.45 0.001294 6.54 0.000529 ( 0.018119 -0.011125 -0.008774) 59: 793.04 0.006976 35.26 0.002745 (-0.003332 0.003179 -0.052192) 60: 795.92 0.000364 1.84 0.000143 (-0.002065 0.005947 0.010147) 61: 807.86 0.000543 2.74 0.000210 (-0.006333 -0.002691 -0.012741) 62: 814.22 0.011713 59.19 0.004489 ( 0.003131 -0.009535 -0.066247) 63: 866.77 0.006018 30.41 0.002166 ( 0.007620 0.002557 -0.045846) 64: 871.83 0.000872 4.41 0.000312 ( 0.010541 -0.007656 -0.011928) 65: 892.87 0.000849 4.29 0.000297 (-0.012704 -0.004249 0.010823) 66: 910.57 0.001155 5.84 0.000396 (-0.004244 0.008817 -0.017323) 67: 938.66 0.002178 11.01 0.000724 ( 0.010366 -0.010935 -0.022296) 68: 956.38 0.000054 0.27 0.000018 (-0.000505 0.002915 -0.002978) 69: 956.98 0.005401 27.29 0.001761 (-0.005322 -0.006632 -0.041096) 70: 973.82 0.001478 7.47 0.000474 (-0.017901 -0.004154 0.011660) 71: 1008.84 0.000121 0.61 0.000037 ( 0.004977 -0.000966 -0.003417) 72: 1020.47 0.000978 4.94 0.000299 (-0.001373 -0.000580 0.017228) 73: 1035.25 0.000031 0.16 0.000009 ( 0.002432 -0.000712 -0.001684) 74: 1057.04 0.000085 0.43 0.000025 ( 0.001019 0.002040 0.004456) 75: 1079.94 0.000046 0.23 0.000013 ( 0.001446 0.000744 0.003257) 76: 1126.65 0.001890 9.55 0.000523 (-0.015962 -0.012691 0.010376) 77: 1162.65 0.000232 1.17 0.000062 (-0.006352 -0.004667 -0.000328) 78: 1173.38 0.001122 5.67 0.000298 (-0.014069 0.009638 0.002730) 79: 1178.76 0.003839 19.40 0.001016 (-0.005497 0.025651 0.018117) 80: 1193.22 0.000468 2.37 0.000122 (-0.006116 -0.007827 0.004880) 81: 1209.24 0.000861 4.35 0.000222 (-0.001833 0.013790 -0.005363) 82: 1231.79 0.006374 32.21 0.001615 ( 0.036647 -0.001414 -0.016423) 83: 1243.83 0.000225 1.14 0.000056 (-0.005130 0.004916 0.002441) 84: 1253.10 0.006596 33.33 0.001643 ( 0.012723 -0.024961 -0.029285) 85: 1275.57 0.008308 41.99 0.002033 (-0.039434 -0.005914 0.021037) 86: 1295.75 0.004754 24.02 0.001145 ( 0.018889 0.027044 -0.007533) 87: 1307.30 0.004333 21.90 0.001034 (-0.005580 -0.018345 -0.025818) 88: 1312.29 0.017351 87.68 0.004126 (-0.019325 0.046606 0.039754) 89: 1347.77 0.104572 528.46 0.024213 ( 0.142496 0.020092 -0.059193) 90: 1374.80 0.023524 118.88 0.005340 ( 0.007258 -0.061042 -0.039506) 91: 1397.70 0.005161 26.08 0.001152 ( 0.021314 0.026303 -0.002486) 92: 1423.09 0.003579 18.09 0.000785 (-0.023596 -0.002942 0.014812) 93: 1446.44 0.002151 10.87 0.000464 ( 0.021071 -0.004080 0.001862) 94: 1476.51 0.001946 9.84 0.000411 ( 0.005027 -0.013425 -0.014349) 95: 1489.65 0.000458 2.31 0.000096 ( 0.006781 -0.005607 -0.004296) 96: 1529.12 0.004705 23.78 0.000960 (-0.030071 -0.001853 0.007244) 97: 1532.87 0.007133 36.05 0.001452 (-0.030731 0.022018 0.004798) 98: 1581.28 0.001199 6.06 0.000237 (-0.014367 0.004464 -0.003221) 99: 1654.23 0.000592 2.99 0.000112 (-0.000935 0.009378 0.004774) 100: 1673.44 0.000449 2.27 0.000084 (-0.002218 0.005867 -0.006660) 101: 1696.70 0.002348 11.86 0.000432 ( 0.016670 0.011921 -0.003428) 102: 1699.02 0.000244 1.23 0.000045 ( 0.002963 0.003899 0.004565) 103: 1733.80 0.001609 8.13 0.000290 ( 0.016213 -0.004703 -0.002156) 104: 1874.95 0.058037 293.29 0.009660 (-0.065243 -0.040067 0.061624) 105: 1883.44 0.045840 231.66 0.007595 (-0.031008 0.074526 -0.032857) 106: 2416.85 0.000250 1.27 0.000032 (-0.001327 0.005268 0.001684) 107: 2419.10 0.000241 1.22 0.000031 (-0.001413 0.005386 0.000145) 108: 2420.05 0.000316 1.60 0.000041 ( 0.006220 0.000002 -0.001443) 109: 2421.80 0.000062 0.31 0.000008 (-0.001239 -0.002285 -0.001110) 110: 3212.51 0.000040 0.20 0.000004 ( 0.000041 -0.001940 0.000276) 111: 3213.03 0.000250 1.26 0.000024 ( 0.000483 -0.004894 0.000247) 112: 3218.17 0.000121 0.61 0.000012 ( 0.000448 0.003096 -0.001408) 113: 3219.53 0.000249 1.26 0.000024 (-0.003531 0.000018 0.003418) 114: 3233.49 0.000229 1.16 0.000022 ( 0.003483 0.002956 -0.001129) 115: 3236.44 0.000256 1.29 0.000025 ( 0.000263 -0.004941 0.000428) 116: 3248.10 0.000016 0.08 0.000002 ( 0.001109 -0.000540 -0.000012) 117: 3267.16 0.000939 4.74 0.000090 ( 0.003411 0.008755 0.001163) 118: 3837.70 0.022984 116.15 0.001869 ( 0.020997 0.018333 -0.033046) 119: 3839.05 0.008533 43.12 0.000694 ( 0.002332 -0.021641 0.014827) * 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 113 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 394.35 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. 28.04 E(vib) ... 0.55 freq. 40.46 E(vib) ... 0.54 freq. 43.32 E(vib) ... 0.53 freq. 60.18 E(vib) ... 0.51 freq. 71.73 E(vib) ... 0.50 freq. 78.52 E(vib) ... 0.49 freq. 84.38 E(vib) ... 0.48 freq. 91.10 E(vib) ... 0.47 freq. 109.60 E(vib) ... 0.45 freq. 115.07 E(vib) ... 0.44 freq. 123.03 E(vib) ... 0.43 freq. 133.63 E(vib) ... 0.42 freq. 142.64 E(vib) ... 0.41 freq. 157.16 E(vib) ... 0.40 freq. 167.88 E(vib) ... 0.38 freq. 187.72 E(vib) ... 0.36 freq. 207.61 E(vib) ... 0.34 freq. 210.99 E(vib) ... 0.34 freq. 227.98 E(vib) ... 0.33 freq. 252.79 E(vib) ... 0.30 freq. 255.94 E(vib) ... 0.30 freq. 327.34 E(vib) ... 0.24 freq. 329.16 E(vib) ... 0.24 freq. 357.15 E(vib) ... 0.22 freq. 360.23 E(vib) ... 0.22 freq. 361.95 E(vib) ... 0.22 freq. 363.47 E(vib) ... 0.22 freq. 407.82 E(vib) ... 0.19 freq. 429.32 E(vib) ... 0.18 freq. 443.79 E(vib) ... 0.17 freq. 462.17 E(vib) ... 0.16 freq. 466.27 E(vib) ... 0.16 freq. 483.89 E(vib) ... 0.15 freq. 494.34 E(vib) ... 0.14 freq. 498.90 E(vib) ... 0.14 freq. 508.04 E(vib) ... 0.14 freq. 516.25 E(vib) ... 0.13 freq. 532.20 E(vib) ... 0.13 freq. 535.40 E(vib) ... 0.13 freq. 554.14 E(vib) ... 0.12 freq. 575.83 E(vib) ... 0.11 freq. 591.50 E(vib) ... 0.10 freq. 598.27 E(vib) ... 0.10 freq. 641.86 E(vib) ... 0.09 freq. 651.60 E(vib) ... 0.08 freq. 652.53 E(vib) ... 0.08 freq. 712.95 E(vib) ... 0.07 freq. 719.44 E(vib) ... 0.07 freq. 724.55 E(vib) ... 0.06 freq. 740.33 E(vib) ... 0.06 freq. 750.12 E(vib) ... 0.06 freq. 763.45 E(vib) ... 0.06 freq. 793.04 E(vib) ... 0.05 freq. 795.92 E(vib) ... 0.05 freq. 807.86 E(vib) ... 0.05 freq. 814.22 E(vib) ... 0.05 freq. 866.77 E(vib) ... 0.04 freq. 871.83 E(vib) ... 0.04 freq. 892.87 E(vib) ... 0.03 freq. 910.57 E(vib) ... 0.03 freq. 938.66 E(vib) ... 0.03 freq. 956.38 E(vib) ... 0.03 freq. 956.98 E(vib) ... 0.03 freq. 973.82 E(vib) ... 0.03 freq. 1008.84 E(vib) ... 0.02 freq. 1020.47 E(vib) ... 0.02 freq. 1035.25 E(vib) ... 0.02 freq. 1057.04 E(vib) ... 0.02 freq. 1079.94 E(vib) ... 0.02 freq. 1126.65 E(vib) ... 0.01 freq. 1162.65 E(vib) ... 0.01 freq. 1173.38 E(vib) ... 0.01 freq. 1178.76 E(vib) ... 0.01 freq. 1193.22 E(vib) ... 0.01 freq. 1209.24 E(vib) ... 0.01 freq. 1231.79 E(vib) ... 0.01 freq. 1243.83 E(vib) ... 0.01 freq. 1253.10 E(vib) ... 0.01 freq. 1275.57 E(vib) ... 0.01 freq. 1295.75 E(vib) ... 0.01 freq. 1307.30 E(vib) ... 0.01 freq. 1312.29 E(vib) ... 0.01 freq. 1347.77 E(vib) ... 0.01 freq. 1374.80 E(vib) ... 0.01 freq. 1397.70 E(vib) ... 0.00 freq. 1423.09 E(vib) ... 0.00 freq. 1446.44 E(vib) ... 0.00 freq. 1476.51 E(vib) ... 0.00 freq. 1489.65 E(vib) ... 0.00 freq. 1529.12 E(vib) ... 0.00 freq. 1532.87 E(vib) ... 0.00 freq. 1581.28 E(vib) ... 0.00 freq. 1654.23 E(vib) ... 0.00 freq. 1673.44 E(vib) ... 0.00 freq. 1696.70 E(vib) ... 0.00 freq. 1699.02 E(vib) ... 0.00 freq. 1733.80 E(vib) ... 0.00 freq. 1874.95 E(vib) ... 0.00 freq. 1883.44 E(vib) ... 0.00 freq. 2416.85 E(vib) ... 0.00 freq. 2419.10 E(vib) ... 0.00 freq. 2420.05 E(vib) ... 0.00 freq. 2421.80 E(vib) ... 0.00 freq. 3212.51 E(vib) ... 0.00 freq. 3213.03 E(vib) ... 0.00 freq. 3218.17 E(vib) ... 0.00 freq. 3219.53 E(vib) ... 0.00 freq. 3233.49 E(vib) ... 0.00 freq. 3236.44 E(vib) ... 0.00 freq. 3248.10 E(vib) ... 0.00 freq. 3267.16 E(vib) ... 0.00 freq. 3837.70 E(vib) ... 0.00 freq. 3839.05 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 ... -1364.41465196 Eh Zero point energy ... 0.27589941 Eh 173.13 kcal/mol Thermal vibrational correction ... 0.02220425 Eh 13.93 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 -1364.11371576 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02503679 Eh 15.71 kcal/mol Non-thermal (ZPE) correction 0.27589941 Eh 173.13 kcal/mol ----------------------------------------------------------------------- Total correction 0.30093620 Eh 188.84 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -1364.11371576 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1364.11277155 Eh 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: 0.008599 0.005357 0.004779 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 ... 0.03933366 Eh 24.68 kcal/mol Rotational entropy ... 0.01674749 Eh 10.51 kcal/mol Translational entropy ... 0.02081445 Eh 13.06 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07689559 Eh 48.25 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)= 0.01674749 Eh 10.51 kcal/mol| | sn= 2 | S(rot)= 0.01609303 Eh 10.10 kcal/mol| | sn= 3 | S(rot)= 0.01571020 Eh 9.86 kcal/mol| | sn= 4 | S(rot)= 0.01543857 Eh 9.69 kcal/mol| | sn= 5 | S(rot)= 0.01522789 Eh 9.56 kcal/mol| | sn= 6 | S(rot)= 0.01505574 Eh 9.45 kcal/mol| | sn= 7 | S(rot)= 0.01491020 Eh 9.36 kcal/mol| | sn= 8 | S(rot)= 0.01478412 Eh 9.28 kcal/mol| | sn= 9 | S(rot)= 0.01467291 Eh 9.21 kcal/mol| | sn=10 | S(rot)= 0.01457343 Eh 9.14 kcal/mol| | sn=11 | S(rot)= 0.01448344 Eh 9.09 kcal/mol| | sn=12 | S(rot)= 0.01440129 Eh 9.04 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01037105 Eh 6.51 kcal/mol| | Cinfv | S(rot)= 0.01102550 Eh 6.92 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -1364.11277155 Eh Total entropy correction ... -0.07689559 Eh -48.25 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -1364.18966715 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.22498481 Eh 141.18 kcal/mol Maximum memory used throughout the entire PROP-calculation: 289.9 MB Actual Hessian File stored as naphthalene-12COOH_TCNB-15COOH.001.hess ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.414651956 Eh Current gradient norm .... 0.037218943 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (read) (Reading Exact Hessian)... InHessName: naphthalene-12COOH_TCNB-15COOH.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.948822413 Lowest eigenvalues of augmented Hessian: -0.007472241 -0.000260563 0.000111392 0.000832895 0.001468685 Length of the computed step .... 0.332844283 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001276 iter: 5 x= -0.009224 g= 11.574315 f(x)= 0.013761 The output lambda is .... -0.009441 (9 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0186410930 Transforming coordinates: Iter 0: RMS(Cart)= 0.0823075084 RMS(Int)= 1.2300011658 Iter 5: RMS(Cart)= 0.0000961007 RMS(Int)= 0.0000442594 Iter 10: RMS(Cart)= 0.0000027995 RMS(Int)= 0.0000012705 Iter 15: RMS(Cart)= 0.0000000850 RMS(Int)= 0.0000000389 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0029362794 0.0001000000 NO MAX gradient 0.0162030539 0.0003000000 NO RMS step 0.0186410930 0.0020000000 NO MAX step 0.0779561354 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0286 Max(Angles) 3.85 Max(Dihed) 4.47 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3707 -0.000612 0.0032 1.3739 2. B(C 2,C 1) 1.4184 -0.004702 0.0020 1.4204 3. B(C 3,C 2) 1.3707 0.001281 -0.0007 1.3700 4. B(C 4,C 3) 1.4238 0.001393 -0.0018 1.4220 5. B(C 5,C 4) 1.4204 -0.000559 0.0007 1.4211 6. B(C 5,C 0) 1.4235 0.001385 -0.0042 1.4193 7. B(C 6,C 5) 1.4237 -0.000533 0.0009 1.4246 8. B(C 7,C 6) 1.3707 0.001071 -0.0010 1.3697 9. B(C 8,C 7) 1.4183 -0.000204 0.0007 1.4190 10. B(C 9,C 8) 1.3707 0.000290 -0.0005 1.3703 11. B(C 9,C 4) 1.4233 0.000547 -0.0003 1.4230 12. B(H 10,C 0) 1.0902 -0.001218 0.0018 1.0921 13. B(C 11,C 1) 1.5040 -0.001269 0.0012 1.5052 14. B(O 12,C 11) 1.2013 0.002206 -0.0011 1.2002 15. B(O 13,C 11) 1.3546 0.002146 -0.0048 1.3498 16. B(H 14,O 13) 0.9677 -0.000160 -0.0001 0.9676 17. B(H 15,C 2) 1.0891 -0.000118 0.0009 1.0900 18. B(H 16,C 3) 1.0905 0.000325 -0.0006 1.0899 19. B(H 17,C 9) 1.0902 0.000174 -0.0003 1.0899 20. B(H 18,C 8) 1.0891 0.000193 -0.0002 1.0888 21. B(H 19,C 7) 1.0891 0.000251 -0.0004 1.0887 22. B(H 20,C 6) 1.0905 0.000427 -0.0004 1.0901 23. B(C 22,C 21) 1.3928 -0.016203 0.0069 1.3997 24. B(C 23,C 22) 1.4039 0.000149 0.0003 1.4042 25. B(C 24,C 23) 1.3916 0.003192 -0.0025 1.3891 26. B(C 25,C 24) 1.3932 0.002117 -0.0008 1.3924 27. B(C 26,C 25) 1.4036 0.001687 0.0000 1.4036 28. B(C 26,C 21) 1.3919 -0.009859 0.0072 1.3991 29. B(C 27,C 26) 1.4408 -0.001348 0.0008 1.4415 30. B(N 28,C 27) 1.1548 0.001808 -0.0008 1.1540 31. B(C 29,C 25) 1.4410 0.000253 0.0003 1.4414 32. B(C 29,H 17) 3.2072 0.000048 -0.0149 3.1923 33. B(N 30,C 29) 1.1549 0.000367 -0.0002 1.1547 34. B(C 31,C 23) 1.4407 0.000272 0.0000 1.4408 35. B(N 32,H 15) 3.3739 -0.000223 -0.0245 3.3494 36. B(N 32,C 31) 1.1548 0.000114 0.0000 1.1548 37. B(C 33,C 22) 1.4410 -0.001637 0.0001 1.4411 38. B(C 35,O 34) 1.2013 0.009621 -0.0059 1.1954 39. B(C 35,C 21) 1.5040 -0.010423 0.0131 1.5171 40. B(N 36,C 33) 1.1549 0.001097 -0.0004 1.1545 41. B(H 37,C 24) 1.0866 -0.000173 0.0002 1.0868 42. B(H 38,C 0) 2.7912 0.000369 -0.0076 2.7836 43. B(H 38,C 6) 2.7619 0.000193 0.0097 2.7717 44. B(H 38,H 10) 2.2755 -0.001113 0.0246 2.3001 45. B(H 38,H 20) 2.2524 -0.000594 0.0286 2.2810 46. B(O 39,H 20) 2.6935 -0.001066 0.0212 2.7148 47. B(O 39,H 38) 0.9677 -0.001126 0.0018 0.9695 48. B(O 39,C 35) 1.3546 0.006114 -0.0116 1.3430 49. A(C 1,C 0,H 38) 135.52 0.001006 -1.04 134.48 50. A(C 5,C 0,H 10) 118.99 -0.001319 1.56 120.55 51. A(C 5,C 0,H 38) 84.41 -0.000467 0.18 84.59 52. A(C 1,C 0,H 10) 120.23 0.001608 -1.88 118.35 53. A(H 10,C 0,H 38) 51.34 -0.000915 1.77 53.11 54. A(C 1,C 0,C 5) 120.78 -0.000289 0.32 121.10 55. A(C 0,C 1,C 2) 120.25 0.001855 -0.39 119.86 56. A(C 0,C 1,C 11) 120.13 0.009799 -2.85 117.28 57. A(C 2,C 1,C 11) 119.62 -0.011661 3.24 122.86 58. A(C 3,C 2,H 15) 120.27 0.002563 -0.97 119.30 59. A(C 1,C 2,C 3) 120.26 -0.000563 0.01 120.27 60. A(C 1,C 2,H 15) 119.47 -0.002003 0.96 120.43 61. A(C 2,C 3,C 4) 120.76 -0.000049 0.17 120.93 62. A(C 4,C 3,H 16) 118.79 -0.000235 0.10 118.89 63. A(C 2,C 3,H 16) 120.45 0.000275 -0.26 120.18 64. A(C 5,C 4,C 9) 118.98 -0.000309 0.06 119.03 65. A(C 3,C 4,C 9) 122.05 0.000428 -0.00 122.05 66. A(C 3,C 4,C 5) 118.97 -0.000121 -0.05 118.92 67. A(C 0,C 5,C 4) 118.97 -0.000839 -0.05 118.92 68. A(C 0,C 5,C 6) 122.06 0.000618 0.02 122.07 69. A(C 4,C 5,C 6) 118.97 0.000219 0.04 119.00 70. A(C 5,C 6,H 20) 118.79 -0.000584 0.46 119.24 71. A(C 7,C 6,H 20) 120.44 0.000447 -0.35 120.09 72. A(H 20,C 6,H 38) 51.57 -0.000330 1.06 52.64 73. A(C 7,C 6,H 38) 134.02 0.000412 -0.38 133.64 74. A(C 5,C 6,H 38) 85.53 -0.000106 -0.58 84.95 75. A(C 5,C 6,C 7) 120.77 0.000131 -0.10 120.67 76. A(C 6,C 7,H 19) 120.27 0.000356 -0.08 120.20 77. A(C 6,C 7,C 8) 120.25 -0.000067 0.02 120.27 78. A(C 8,C 7,H 19) 119.47 -0.000289 0.06 119.54 79. A(C 9,C 8,H 18) 120.12 0.000174 -0.01 120.11 80. A(C 7,C 8,C 9) 120.25 -0.000489 0.13 120.39 81. A(C 7,C 8,H 18) 119.63 0.000311 -0.12 119.51 82. A(C 4,C 9,C 8) 120.78 0.000511 -0.15 120.63 83. A(C 4,C 9,H 17) 118.99 -0.000246 0.07 119.06 84. A(C 8,C 9,H 17) 120.23 -0.000267 0.08 120.31 85. A(C 0,H 10,H 38) 106.68 0.001344 -2.13 104.56 86. A(C 1,C 11,O 13) 116.81 0.000414 -0.14 116.67 87. A(C 1,C 11,O 12) 122.87 0.002106 -0.50 122.38 88. A(O 12,C 11,O 13) 120.32 -0.002534 0.64 120.96 89. A(C 11,O 13,H 14) 110.07 -0.002040 0.60 110.67 90. A(H 38,H 20,O 39) 20.14 -0.000161 -0.07 20.07 91. A(C 6,H 20,O 39) 112.73 0.000289 -1.23 111.51 92. A(C 6,H 20,H 38) 106.14 0.000296 -1.10 105.04 93. A(C 26,C 21,C 35) 119.94 0.008726 -0.92 119.02 94. A(C 22,C 21,C 35) 120.01 -0.015776 1.65 121.67 95. A(C 22,C 21,C 26) 120.05 0.007035 -0.72 119.33 96. A(C 23,C 22,C 33) 120.71 0.014340 -1.59 119.12 97. A(C 21,C 22,C 33) 119.27 -0.014998 1.30 120.56 98. A(C 21,C 22,C 23) 120.02 0.000639 0.31 120.33 99. A(C 24,C 23,C 31) 119.40 0.001468 0.05 119.46 100. A(C 22,C 23,C 31) 120.67 0.001570 -0.27 120.40 101. A(C 22,C 23,C 24) 119.93 -0.003037 0.22 120.14 102. A(C 25,C 24,H 37) 120.01 0.000170 0.10 120.10 103. A(C 23,C 24,H 37) 119.93 0.000242 0.18 120.11 104. A(C 23,C 24,C 25) 120.06 -0.000415 -0.27 119.78 105. A(C 26,C 25,C 29) 120.72 0.001773 -0.07 120.65 106. A(C 24,C 25,C 29) 119.27 0.001331 -0.39 118.88 107. A(C 24,C 25,C 26) 120.01 -0.003102 0.45 120.47 108. A(C 25,C 26,C 27) 120.69 0.009590 -2.04 118.64 109. A(C 21,C 26,C 27) 119.38 -0.008454 2.01 121.39 110. A(C 21,C 26,C 25) 119.93 -0.001129 0.03 119.96 111. L(C 26,C 27,N 28,C 21, 2) 180.09 0.000776 -2.56 177.53 112. L(C 26,C 27,N 28,C 21, 1) 179.20 -0.006165 3.85 183.06 113. L(C 25,C 29,N 30,C 24, 2) 180.88 -0.000221 0.92 181.80 114. L(C 25,C 29,N 30,C 24, 1) 178.96 0.000475 -0.58 178.38 115. L(C 23,C 31,N 32,C 24, 2) 180.19 0.000665 -1.81 178.38 116. L(C 23,C 31,N 32,C 24, 1) 179.25 0.000880 -0.27 178.97 117. L(C 22,C 33,N 36,C 21, 2) 181.09 0.000536 -1.57 179.52 118. L(C 22,C 33,N 36,C 21, 1) 178.96 -0.003888 0.57 179.53 119. A(O 34,C 35,O 39) 120.32 -0.004972 1.90 122.22 120. A(C 21,C 35,O 39) 116.81 -0.002209 -0.51 116.29 121. A(C 21,C 35,O 34) 122.87 0.007161 -1.39 121.49 122. A(C 0,H 38,C 6) 53.30 0.000277 -0.08 53.22 123. A(C 0,H 38,H 10) 21.97 -0.000429 0.36 22.33 124. A(C 0,H 38,H 20) 64.13 0.000173 0.02 64.15 125. A(C 0,H 38,O 39) 165.25 0.000566 -0.86 164.39 126. A(C 6,H 38,H 10) 64.50 -0.000072 0.23 64.73 127. A(C 6,H 38,H 20) 22.29 0.000035 0.04 22.33 128. A(C 6,H 38,O 39) 113.71 0.000173 -0.63 113.08 129. A(H 10,H 38,H 20) 66.66 -0.000041 0.21 66.87 130. A(H 10,H 38,O 39) 167.10 -0.000018 0.15 167.25 131. A(H 20,H 38,O 39) 106.60 0.000112 -0.49 106.11 132. A(H 20,O 39,H 38) 53.26 0.000049 0.56 53.83 133. A(H 20,O 39,C 35) 101.00 -0.000696 1.16 102.15 134. A(C 35,O 39,H 38) 110.07 -0.000511 0.90 110.97 135. D(C 2,C 1,C 0,C 5) 0.60 0.000387 -0.54 0.06 136. D(C 2,C 1,C 0,H 38) 116.99 0.000289 -0.96 116.03 137. D(C 11,C 1,C 0,H 10) 0.42 -0.000342 0.13 0.55 138. D(C 2,C 1,C 0,H 10) -179.01 0.000493 -0.18 -179.19 139. D(C 11,C 1,C 0,C 5) -179.96 -0.000447 -0.23 -180.19 140. D(C 3,C 2,C 1,C 0) -0.55 -0.000521 0.50 -0.04 141. D(H 15,C 2,C 1,C 0) 179.22 -0.001635 1.83 181.05 142. D(H 15,C 2,C 1,C 11) -0.21 -0.000925 1.56 1.34 143. D(C 3,C 2,C 1,C 11) -179.98 0.000189 0.23 -179.75 144. D(C 4,C 3,C 2,H 15) -179.85 0.001318 -1.37 -181.22 145. D(H 16,C 3,C 2,C 1) 179.00 -0.000467 0.69 179.68 146. D(H 16,C 3,C 2,H 15) -0.77 0.000667 -0.66 -1.43 147. D(C 4,C 3,C 2,C 1) -0.08 0.000184 -0.03 -0.11 148. D(C 5,C 4,C 3,C 2) 0.63 0.000269 -0.40 0.23 149. D(C 5,C 4,C 3,H 16) -178.46 0.000905 -1.09 -179.55 150. D(C 9,C 4,C 3,C 2) -179.67 -0.000267 0.08 -179.59 151. D(C 9,C 4,C 3,H 16) 1.24 0.000368 -0.62 0.62 152. D(C 6,C 5,C 0,H 10) -0.10 0.000413 -0.62 -0.72 153. D(C 0,C 5,C 4,C 9) 179.72 0.000124 -0.11 179.62 154. D(C 6,C 5,C 4,C 3) 179.12 -0.000800 0.71 179.82 155. D(C 6,C 5,C 4,C 9) -0.59 -0.000282 0.24 -0.35 156. D(C 0,C 5,C 4,C 3) -0.57 -0.000394 0.36 -0.21 157. D(C 4,C 5,C 0,H 38) -140.94 -0.000671 1.12 -139.82 158. D(C 4,C 5,C 0,H 10) 179.58 -0.000008 -0.26 179.32 159. D(C 6,C 5,C 0,C 1) -179.72 0.000506 -0.26 -179.97 160. D(C 4,C 5,C 0,C 1) -0.04 0.000085 0.11 0.06 161. D(H 38,C 6,C 5,C 0) -39.80 0.000257 -0.52 -40.33 162. D(H 20,C 6,C 5,C 0) 1.23 0.000147 0.05 1.29 163. D(H 20,C 6,C 5,C 4) -178.44 0.000571 -0.31 -178.75 164. D(C 7,C 6,C 5,C 4) 0.64 0.000156 0.16 0.79 165. D(C 7,C 6,C 5,C 0) -179.69 -0.000268 0.52 -179.17 166. D(H 19,C 7,C 6,H 20) -0.79 -0.000098 -0.14 -0.93 167. D(H 19,C 7,C 6,C 5) -179.86 0.000333 -0.62 -180.48 168. D(C 8,C 7,C 6,H 38) -116.74 -0.000353 1.18 -115.57 169. D(C 8,C 7,C 6,H 20) 179.02 -0.000320 0.03 179.05 170. D(C 8,C 7,C 6,C 5) -0.04 0.000112 -0.45 -0.49 171. D(H 18,C 8,C 7,H 19) -0.19 0.000012 -0.02 -0.21 172. D(H 18,C 8,C 7,C 6) 180.00 0.000231 -0.19 179.81 173. D(C 9,C 8,C 7,H 19) 179.21 -0.000463 0.50 179.71 174. D(C 9,C 8,C 7,C 6) -0.61 -0.000244 0.33 -0.28 175. D(H 17,C 9,C 8,H 18) 0.40 -0.000018 0.32 0.72 176. D(C 4,C 9,C 8,H 18) -179.96 -0.000363 0.60 -179.36 177. D(C 4,C 9,C 8,C 7) 0.65 0.000114 0.08 0.73 178. D(H 17,C 9,C 4,C 5) 179.60 -0.000192 -0.08 179.52 179. D(H 17,C 9,C 4,C 3) -0.10 0.000344 -0.55 -0.66 180. D(H 17,C 9,C 8,C 7) -178.99 0.000458 -0.21 -179.20 181. D(C 8,C 9,C 4,C 3) -179.74 0.000684 -0.84 -180.58 182. D(C 8,C 9,C 4,C 5) -0.05 0.000148 -0.36 -0.41 183. D(H 38,H 10,C 0,C 5) 54.13 -0.000164 0.38 54.52 184. D(H 38,H 10,C 0,C 1) -126.25 -0.000264 0.03 -126.22 185. D(O 12,C 11,C 1,C 2) -152.22 0.000484 -4.18 -156.40 186. D(O 12,C 11,C 1,C 0) 28.34 0.001238 -4.47 23.87 187. D(O 13,C 11,C 1,C 2) 27.16 -0.001026 -3.10 24.06 188. D(O 13,C 11,C 1,C 0) -152.28 -0.000272 -3.39 -155.66 189. D(H 14,O 13,C 11,O 12) -169.92 -0.001020 -0.56 -170.49 190. D(H 14,O 13,C 11,C 1) 10.67 0.000419 -1.61 9.07 191. D(O 39,H 20,C 6,C 5) -76.88 -0.000051 0.53 -76.35 192. D(O 39,H 20,C 6,C 7) 104.04 0.000366 0.07 104.11 193. D(O 39,H 20,C 6,H 38) -20.21 0.000142 0.18 -20.02 194. D(H 38,H 20,C 6,C 7) 124.24 0.000224 -0.12 124.13 195. D(H 38,H 20,C 6,C 5) -56.67 -0.000193 0.35 -56.32 196. D(C 23,C 22,C 21,C 35) 179.81 0.000311 -0.86 178.95 197. D(C 23,C 22,C 21,C 26) -0.81 -0.001201 1.51 0.70 198. D(C 33,C 22,C 21,C 35) -0.66 -0.002141 1.09 0.43 199. D(C 33,C 22,C 21,C 26) 178.71 -0.003654 3.46 182.18 200. D(C 31,C 23,C 22,C 33) 0.91 0.003222 -3.19 -2.28 201. D(C 31,C 23,C 22,C 21) -179.57 0.000591 -1.19 -180.76 202. D(C 24,C 23,C 22,C 33) -178.83 0.002838 -2.78 -181.61 203. D(C 24,C 23,C 22,C 21) 0.69 0.000207 -0.78 -0.10 204. D(H 37,C 24,C 23,C 31) -0.20 -0.000186 0.58 0.38 205. D(H 37,C 24,C 23,C 22) 179.55 0.000194 0.18 179.72 206. D(C 25,C 24,C 23,C 31) -179.65 0.000134 0.26 -179.38 207. D(C 25,C 24,C 23,C 22) 0.10 0.000514 -0.14 -0.04 208. D(C 29,C 25,C 24,H 37) -0.56 0.000464 -0.28 -0.84 209. D(C 29,C 25,C 24,C 23) 178.88 0.000145 0.04 178.92 210. D(C 26,C 25,C 24,H 37) 179.79 0.000069 0.03 179.83 211. D(C 26,C 25,C 24,C 23) -0.76 -0.000251 0.35 -0.41 212. D(C 27,C 26,C 25,C 29) 0.72 0.000484 -0.33 0.39 213. D(C 27,C 26,C 25,C 24) -179.64 0.000883 -0.65 -180.29 214. D(C 21,C 26,C 25,C 29) -179.00 -0.001061 0.68 -178.32 215. D(C 21,C 26,C 25,C 24) 0.64 -0.000662 0.36 1.00 216. D(C 27,C 26,C 21,C 35) -0.20 -0.001848 2.11 1.91 217. D(C 27,C 26,C 21,C 22) -179.58 -0.000183 -0.28 -179.86 218. D(C 25,C 26,C 21,C 35) 179.53 -0.000274 1.09 180.62 219. D(C 25,C 26,C 21,C 22) 0.15 0.001391 -1.29 -1.14 220. D(O 39,C 35,C 21,C 26) -135.95 -0.004330 0.42 -135.54 221. D(O 39,C 35,C 21,C 22) 43.42 -0.005851 2.79 46.21 222. D(O 34,C 35,C 21,C 26) 44.66 -0.002199 -0.02 44.64 223. D(O 34,C 35,C 21,C 22) -135.96 -0.003720 2.35 -133.61 224. D(C 0,H 38,H 20,O 39) 167.67 0.000538 -0.76 166.92 225. D(C 6,H 38,H 20,O 39) 112.29 0.000165 -0.52 111.77 226. D(H 10,H 38,H 20,O 39) -168.29 0.000075 -0.40 -168.69 227. D(H 10,H 38,H 20,C 6) 79.42 -0.000090 0.12 79.54 228. D(C 6,H 38,H 10,C 0) -54.02 -0.000487 0.43 -53.59 229. D(H 20,H 38,H 10,C 0) -78.42 -0.000533 0.43 -77.99 230. D(O 39,H 38,H 10,C 0) -139.04 -0.000973 2.43 -136.61 231. D(H 10,H 38,C 6,C 5) 42.38 -0.000542 0.50 42.88 232. D(H 20,H 38,C 6,C 7) -97.62 -0.000127 -0.64 -98.26 233. D(H 20,H 38,C 6,C 5) 132.73 -0.000494 0.47 133.20 234. D(O 39,H 38,C 6,H 20) 75.58 -0.000098 0.31 75.89 235. D(O 39,H 38,C 6,C 7) -22.04 -0.000225 -0.33 -22.36 236. D(H 10,H 38,C 6,C 7) 172.02 -0.000175 -0.61 171.42 237. D(O 39,H 38,C 6,C 5) -151.68 -0.000592 0.78 -150.90 238. D(H 10,H 38,C 0,C 1) 96.07 0.000993 -0.61 95.46 239. D(H 20,H 38,C 0,H 10) 91.44 -0.000308 0.32 91.76 240. D(O 39,H 38,H 20,C 6) -112.29 -0.000165 0.52 -111.77 241. D(H 20,H 38,C 0,C 5) -43.14 0.000360 -0.29 -43.43 242. D(H 20,H 38,C 0,C 1) -172.49 0.000686 -0.29 -172.78 243. D(O 39,H 38,C 0,H 10) 144.91 -0.000778 0.79 145.70 244. D(C 0,H 38,H 20,C 6) 55.38 0.000373 -0.24 55.15 245. D(O 39,H 38,C 0,C 5) 10.33 -0.000111 0.18 10.51 246. D(O 39,H 38,C 0,C 1) -119.02 0.000215 0.18 -118.84 247. D(H 20,O 39,H 38,C 6) -22.54 -0.000038 -0.01 -22.55 248. D(H 20,O 39,H 38,H 10) 56.60 0.000399 -1.79 54.81 249. D(C 35,O 39,H 38,C 6) 66.35 -0.000543 1.03 67.39 250. D(C 35,O 39,H 38,H 10) 145.49 -0.000105 -0.75 144.75 251. D(C 35,O 39,H 38,H 20) 88.89 -0.000504 1.04 89.94 252. D(H 20,O 39,C 35,O 34) -115.21 -0.002199 0.56 -114.66 253. D(H 20,O 39,C 35,C 21) 65.38 -0.000204 0.15 65.54 254. D(H 38,O 39,C 35,O 34) -169.92 -0.002046 -0.38 -170.31 255. D(H 38,O 39,C 35,C 21) 10.67 -0.000051 -0.79 9.89 256. D(C 35,O 39,H 38,C 0) 39.92 -0.000238 0.80 40.72 257. D(H 38,O 39,H 20,C 6) 74.51 -0.000116 0.07 74.57 258. D(C 35,O 39,H 20,H 38) -106.93 0.000137 -0.28 -107.21 259. D(C 35,O 39,H 20,C 6) -32.42 0.000021 -0.21 -32.63 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.034 %) Internal coordinates : 0.000 s ( 0.075 %) B/P matrices and projection : 0.015 s ( 9.899 %) Hessian update/contruction : 0.126 s (84.271 %) Making the step : 0.007 s ( 4.691 %) Converting the step to Cartesian: 0.001 s ( 0.403 %) Storing new data : 0.000 s ( 0.028 %) Checking convergence : 0.000 s ( 0.028 %) Final printing : 0.001 s ( 0.571 %) Total time : 0.149 s Time for energy+gradient : 72.276 s Time for complete geometry iter : 796.683 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.227179 1.382893 1.890909 C -2.416149 0.694660 1.873465 C -2.411057 -0.725529 1.848912 C -1.225416 -1.411897 1.841458 C 0.018221 -0.722573 1.855898 C 0.016122 0.698305 1.883470 C 1.261113 1.390621 1.902146 C 2.444330 0.701059 1.877292 C 2.445006 -0.717530 1.842887 C 1.263398 -1.411273 1.840045 H -1.259895 2.474231 1.923300 C -3.683448 1.506659 1.887861 O -3.723502 2.642304 1.501678 O -4.787610 0.897714 2.369524 H -4.560571 0.048065 2.773053 H -3.348637 -1.280499 1.817626 H -1.223246 -2.501754 1.827855 H 1.265398 -2.501083 1.826792 H 3.392809 -1.252935 1.820135 H 3.391290 1.238151 1.884005 H 1.264213 2.479910 1.944117 C 0.543169 1.298461 -1.324542 C -0.846302 1.130999 -1.349324 C -1.404862 -0.156993 -1.375087 C -0.580250 -1.274863 -1.378116 C 0.802709 -1.114140 -1.356476 C 1.369837 0.169778 -1.340305 C 2.806029 0.290468 -1.312169 N 3.958690 0.324660 -1.269626 C 1.639601 -2.287478 -1.336382 N 2.283113 -3.245640 -1.301649 C -2.835077 -0.331188 -1.384512 N -3.978744 -0.490990 -1.375659 C -1.721553 2.275439 -1.381901 O 2.091071 2.944568 -2.044890 C 1.178290 2.676243 -1.321148 N -2.415158 3.197859 -1.412697 H -1.013027 -2.271682 -1.393548 H 0.032881 3.145093 0.142995 O 0.655583 3.570535 -0.466357 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.319033 2.613288 3.573299 1 C 6.0000 0 12.011 -4.565859 1.312717 3.540337 2 C 6.0000 0 12.011 -4.556237 -1.371051 3.493938 3 C 6.0000 0 12.011 -2.315701 -2.668098 3.479851 4 C 6.0000 0 12.011 0.034433 -1.365464 3.507140 5 C 6.0000 0 12.011 0.030466 1.319605 3.559242 6 C 6.0000 0 12.011 2.383159 2.627892 3.594534 7 C 6.0000 0 12.011 4.619114 1.324810 3.547567 8 C 6.0000 0 12.011 4.620393 -1.355934 3.482551 9 C 6.0000 0 12.011 2.387476 -2.666919 3.477181 10 H 1.0000 0 1.008 -2.380856 4.675619 3.634511 11 C 6.0000 0 12.011 -6.960708 2.847173 3.567540 12 O 8.0000 0 15.999 -7.036400 4.993231 2.837760 13 O 8.0000 0 15.999 -9.047272 1.696433 4.477751 14 H 1.0000 0 1.008 -8.618230 0.090831 5.240311 15 H 1.0000 0 1.008 -6.328006 -2.419792 3.434815 16 H 1.0000 0 1.008 -2.311601 -4.727630 3.454145 17 H 1.0000 0 1.008 2.391256 -4.726362 3.452136 18 H 1.0000 0 1.008 6.411480 -2.367704 3.439558 19 H 1.0000 0 1.008 6.408609 2.339766 3.560253 20 H 1.0000 0 1.008 2.389016 4.686350 3.673848 21 C 6.0000 0 12.011 1.026441 2.453736 -2.503022 22 C 6.0000 0 12.011 -1.599279 2.137277 -2.549854 23 C 6.0000 0 12.011 -2.654805 -0.296674 -2.598537 24 C 6.0000 0 12.011 -1.096513 -2.409142 -2.604261 25 C 6.0000 0 12.011 1.516901 -2.105420 -2.563367 26 C 6.0000 0 12.011 2.588618 0.320833 -2.532810 27 C 6.0000 0 12.011 5.302626 0.548905 -2.479641 28 N 7.0000 0 14.007 7.480840 0.613518 -2.399246 29 C 6.0000 0 12.011 3.098397 -4.322706 -2.525396 30 N 7.0000 0 14.007 4.314459 -6.133370 -2.459761 31 C 6.0000 0 12.011 -5.357520 -0.625854 -2.616349 32 N 7.0000 0 14.007 -7.518736 -0.927837 -2.599619 33 C 6.0000 0 12.011 -3.253264 4.299956 -2.611415 34 O 8.0000 0 15.999 3.951551 5.564427 -3.864282 35 C 6.0000 0 12.011 2.226645 5.057367 -2.496607 36 N 7.0000 0 14.007 -4.563987 6.043077 -2.669611 37 H 1.0000 0 1.008 -1.914344 -4.292857 -2.633424 38 H 1.0000 0 1.008 0.062137 5.943364 0.270221 39 O 8.0000 0 15.999 1.238871 6.747333 -0.881287 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.373905619288 0.00000000 0.00000000 C 2 1 0 1.420410221393 119.86584330 0.00000000 C 3 2 1 1.369999928422 120.27272285 359.94703032 C 4 3 2 1.421973828108 120.92872569 359.90026118 C 1 2 3 1.419335510494 121.08984585 0.06493859 C 6 1 2 1.424659339507 122.07606496 180.04409661 C 7 6 1 1.369713231292 120.66503555 180.82917097 C 8 7 6 1.419006329518 120.27417935 359.51180104 C 9 8 7 1.370214025125 120.38401531 359.71606383 H 1 2 3 1.092308959419 118.35570397 180.81398966 C 2 1 3 1.505190342405 117.27511261 179.73275538 O 12 2 1 1.200179320205 122.37650480 23.87400634 O 12 2 1 1.349810540794 116.66475023 204.33709049 H 14 12 2 0.967618219289 110.67150024 9.06094035 H 3 2 1 1.089966174026 120.43068247 181.05574954 H 4 3 2 1.089944674963 120.18203685 179.68104894 H 10 9 8 1.089892495251 120.31191125 180.80327540 H 9 8 7 1.088809601182 119.50579087 179.80334156 H 8 7 6 1.088689680329 120.19266918 179.52384952 H 7 6 1 1.090101600734 119.24724914 1.28315152 C 6 1 2 3.305950215337 93.27772519 102.63811223 C 22 6 1 1.399745852667 80.63099199 324.54983121 C 23 22 6 1.404128257191 120.32777086 278.77604019 C 24 23 22 1.389110347519 120.13727845 359.90554905 C 25 24 23 1.392435258464 119.77963014 359.95438531 C 22 6 1 1.399126281341 87.63185204 204.30694098 C 27 22 6 1.441528308037 121.39251969 258.04871207 N 28 27 22 1.153952323391 176.74138323 160.75338804 C 26 25 24 1.441357708796 118.87698637 178.92528538 N 30 26 25 1.154724562895 178.14108940 329.57134604 C 24 23 22 1.440814700104 120.39061243 179.25760701 N 32 24 23 1.154810918244 178.70265020 219.86406907 C 23 22 6 1.441134756312 120.54863411 100.30601942 O 22 6 1 2.371616897603 121.65440169 104.20453330 C 35 22 6 1.195395084121 33.06362371 311.90516255 N 34 23 22 1.154510424224 179.47790509 26.95432259 H 25 24 23 1.086822331617 120.11527867 179.72499653 H 36 35 22 1.917157523595 149.73314384 171.08384142 O 39 36 35 0.969570481907 40.85472524 16.49504041 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.596305354309 0.00000000 0.00000000 C 2 1 0 2.684186316256 119.86584330 0.00000000 C 3 2 1 2.588924668209 120.27272285 359.94703032 C 4 3 2 2.687141104727 120.92872569 359.90026118 C 1 2 3 2.682155406984 121.08984585 0.06493859 C 6 1 2 2.692215985801 122.07606496 180.04409661 C 7 6 1 2.588382889150 120.66503555 180.82917097 C 8 7 6 2.681533345090 120.27417935 359.51180104 C 9 8 7 2.589329252344 120.38401531 359.71606383 H 1 2 3 2.064164786931 118.35570397 180.81398966 C 2 1 3 2.844397526568 117.27511261 179.73275538 O 12 2 1 2.268010226784 122.37650480 23.87400634 O 12 2 1 2.550772254780 116.66475023 204.33709049 H 14 12 2 1.828533436648 110.67150024 9.06094035 H 3 2 1 2.059737564147 120.43068247 181.05574954 H 4 3 2 2.059696936807 120.18203685 179.68104894 H 10 9 8 2.059598331440 120.31191125 180.80327540 H 9 8 7 2.057551958218 119.50579087 179.80334156 H 8 7 6 2.057325340649 120.19266918 179.52384952 H 7 6 1 2.059993483537 119.24724914 1.28315152 C 6 1 2 6.247340519365 93.27772519 102.63811223 C 22 6 1 2.645136318632 80.63099199 324.54983121 C 23 22 6 2.653417862992 120.32777086 278.77604019 C 24 23 22 2.625038126607 120.13727845 359.90554905 C 25 24 23 2.631321297713 119.77963014 359.95438531 C 22 6 1 2.643965498506 87.63185204 204.30694098 C 27 22 6 2.724093716485 121.39251969 258.04871207 N 28 27 22 2.180653862812 176.74138323 160.75338804 C 26 25 24 2.723771330640 118.87698637 178.92528538 N 30 26 25 2.182113183984 178.14108940 329.57134604 C 24 23 22 2.722745192924 120.39061243 179.25760701 N 32 24 23 2.182276371943 178.70265020 219.86406907 C 23 22 6 2.723350011506 120.54863411 100.30601942 O 22 6 1 4.481706431050 121.65440169 104.20453330 C 35 22 6 2.258969330825 33.06362371 311.90516255 N 34 23 22 2.181708520540 179.47790509 26.95432259 H 25 24 23 2.053796562987 120.11527867 179.72499653 H 36 35 22 3.622902675181 149.73314384 171.08384142 O 39 36 35 1.832222678339 40.85472524 16.49504041 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18191 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 47862 la=0 lb=0: 4867 shell pairs la=1 lb=0: 6541 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2474 shell pairs la=2 lb=1: 1739 shell pairs la=2 lb=2: 335 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.02 MB left = 4066.98 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2829.636971061212 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.264e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209879 Total number of batches ... 3300 Average number of points per batch ... 63 Average number of grid points per atom ... 5247 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26518 Total number of batches ... 227 Average number of points per batch ... 116 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59242 Total number of batches ... 481 Average number of points per batch ... 123 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129966 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3249 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2789575030378728 0.00e+00 1.48e-03 1.28e-02 5.84e-02 0.700 4.0 2 -1364.2858772960967144 -6.92e-03 1.29e-03 1.18e-02 4.81e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.2915752951926152 -5.70e-03 1.15e-03 1.14e-02 3.85e-02 0.700 2.0 4 -1364.2960567870964042 -4.48e-03 3.06e-03 3.07e-02 2.91e-02 0.000 1.9 5 -1364.3090568416796486 -1.30e-02 3.76e-04 2.83e-03 3.39e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -1364.3091798488180757 -1.23e-04 2.16e-04 1.72e-03 1.51e-03 1.9 *** Restarting incremental Fock matrix formation *** 7 -1364.3092136591171766 -3.38e-05 1.16e-04 8.18e-04 2.48e-04 4.1 8 -1364.3092193197376218 -5.66e-06 1.01e-04 7.85e-04 9.46e-05 3.0 9 -1364.3092213344712036 -2.01e-06 2.68e-05 1.94e-04 7.41e-05 3.0 10 -1364.3092215310075517 -1.97e-07 1.61e-05 1.16e-04 4.99e-05 2.7 11 -1364.3092216226928031 -9.17e-08 7.25e-06 5.36e-05 1.19e-05 3.4 12 -1364.3092216408781496 -1.82e-08 2.17e-06 1.34e-05 6.10e-06 2.7 13 -1364.3092216430845838 -2.21e-09 1.28e-06 8.87e-06 3.19e-06 2.2 14 -1364.3092216436366471 -5.52e-10 6.40e-07 4.27e-06 1.82e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.651 sec) Old exchange energy : -55.875497497 Eh New exchange energy : -55.875541066 Eh Exchange energy change after final integration : -0.000043570 Eh Total energy after final integration : -1364.309265214 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.30926521397396 Eh -37124.74249 eV Components: Nuclear Repulsion : 2829.63697106121208 Eh 76998.33650 eV Electronic Energy : -4193.94619270546718 Eh -114123.07781 eV One Electron Energy: -7474.41533973674359 Eh -203389.18150 eV Two Electron Energy: 3280.46914703127595 Eh 89266.10369 eV Virial components: Potential Energy : -2721.75426117195912 Eh -74062.69872 eV Kinetic Energy : 1357.44499595798493 Eh 36937.95623 eV Virial Ratio : 2.00505675683098 DFT components: N(Alpha) : 100.999685650000 electrons N(Beta) : 100.999685650000 electrons N(Total) : 201.999371300000 electrons E(X) : -120.659577804232 Eh E(C) : -8.582993281537 Eh E(XC) : -129.242571085769 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.5206e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 4.2744e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.3966e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.5103e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.8168e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 5.6413e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 46 sec Finished LeanSCF after 46.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 63.5 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6096, 0.9883, 0.1421) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 34.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.109652573 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.418917786804 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000219454 0.000679767 0.001281059 2 C : -0.000634830 0.000183098 0.000980536 3 C : -0.000554089 -0.000829120 0.000879491 4 C : -0.000503668 -0.001101305 0.000962157 5 C : 0.000002791 -0.000694434 0.001305139 6 C : 0.000121248 0.000404939 0.001453887 7 C : 0.000665628 0.000751958 0.001312205 8 C : 0.000953968 0.000316593 0.001062180 9 C : 0.000916691 -0.000382798 0.001046448 10 C : 0.000570434 -0.000909038 0.001146973 11 H : -0.000068083 0.000287928 0.000241665 12 C : -0.000840157 0.000484168 0.000464019 13 O : -0.000582362 0.000644234 0.000308176 14 O : -0.000692581 -0.000002372 0.000362174 15 H : -0.000217934 0.000049068 0.000065356 16 H : -0.000178914 -0.000253703 0.000096653 17 H : -0.000118237 -0.000298276 0.000119651 18 H : 0.000105110 -0.000281133 0.000181821 19 H : 0.000231669 -0.000121839 0.000129134 20 H : 0.000223831 0.000119871 0.000135104 21 H : 0.000157479 0.000252905 0.000230692 22 C : 0.000238487 0.000595470 -0.001194934 23 C : -0.000427591 0.000321237 -0.001281959 24 C : -0.000566867 -0.000417262 -0.001305569 25 C : -0.000329250 -0.000892504 -0.001150829 26 C : 0.000128196 -0.000784258 -0.001169247 27 C : 0.000534090 -0.000147543 -0.001277818 28 C : 0.001226962 0.000045061 -0.000809575 29 N : 0.001231046 0.000055247 -0.000410562 30 C : 0.000349016 -0.001113846 -0.000668608 31 N : 0.000389866 -0.000978465 -0.000271179 32 C : -0.000980608 -0.000498483 -0.000944769 33 N : -0.000983925 -0.000431402 -0.000602519 34 C : -0.000654336 0.000924886 -0.000898042 35 O : 0.000388918 0.000757757 -0.000492124 36 C : 0.000436143 0.001097619 -0.000517992 37 N : -0.000623556 0.000927825 -0.000586367 38 H : -0.000112300 -0.000292392 -0.000165848 39 H : 0.000152861 0.000468553 -0.000099407 40 O : 0.000264307 0.001061987 0.000082827 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0074547865 RMS gradient ... 0.0006805258 MAX gradient ... 0.0014538866 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001344126 0.000008880 0.000961733 2 C : -0.000015588 0.000105779 -0.000452893 3 C : -0.000250286 0.000026087 -0.000965191 4 C : -0.000048537 -0.000010145 -0.000061835 5 C : -0.000059404 0.000008441 -0.000030615 6 C : 0.000127158 0.000156293 -0.000025589 7 C : -0.000098332 -0.000235076 -0.000236430 8 C : 0.000077893 0.000081321 0.000005570 9 C : 0.000024913 0.000007089 -0.000118222 10 C : 0.000011037 0.000053600 -0.000053877 11 H : 0.000385545 0.000680266 -0.000686509 12 C : 0.000904476 0.000058517 0.000546789 13 O : -0.000107876 -0.000516664 -0.000491043 14 O : -0.000005617 -0.000300938 0.000202496 15 H : 0.000036133 0.000155631 0.000121208 16 H : 0.000010519 0.000147237 0.000901931 17 H : 0.000030534 0.000018401 0.000177753 18 H : -0.000035162 -0.000020958 0.000204926 19 H : 0.000001996 -0.000017219 0.000117076 20 H : 0.000012204 -0.000011978 0.000105816 21 H : -0.000509735 0.000105835 -0.001086189 22 C : 0.000358101 0.000149912 -0.001573614 23 C : -0.000034791 0.000063826 -0.000060869 24 C : 0.000140631 0.000129267 0.000182036 25 C : 0.000048316 0.000053482 0.000040340 26 C : -0.000052916 -0.000050450 -0.000022116 27 C : -0.000076473 0.000198622 0.000538075 28 C : 0.000046063 -0.000356758 0.000701389 29 N : -0.000398090 0.000438568 -0.000555983 30 C : -0.000014939 0.000044594 -0.000118825 31 N : 0.000041853 0.000010999 -0.000106752 32 C : 0.000095698 0.000025038 0.000033975 33 N : -0.000183179 0.000159801 -0.000628823 34 C : 0.001131914 -0.000152841 0.000397579 35 O : -0.000066918 0.000225375 0.000609677 36 C : -0.000352366 -0.001269969 0.000458722 37 N : 0.000664263 0.000338182 0.000386201 38 H : -0.000011675 0.000000917 0.000108018 39 H : 0.002154488 -0.002360931 0.001588722 40 O : -0.002637728 0.001851967 -0.001114660 Difference to translation invariance: : 0.0000000001 0.0000000003 -0.0000000001 Difference to rotation invariance: : -0.0002097327 0.0002000544 0.0002517409 Norm of the Cartesian gradient ... 0.0065715181 RMS gradient ... 0.0005998948 MAX gradient ... 0.0026377277 ------- TIMINGS ------- Total SCF gradient time .... 16.891 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.124 sec ( 0.7%) RI-J Coulomb gradient .... 0.938 sec ( 5.6%) COSX gradient .... 14.319 sec ( 84.8%) XC gradient .... 1.463 sec ( 8.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.418917787 Eh Current gradient norm .... 0.006571518 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.842493821 Lowest eigenvalues of augmented Hessian: -0.001229390 -0.000227736 0.000158998 0.000835586 0.001753598 Length of the computed step .... 0.639418347 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001276 iter: 5 x= -0.003853 g= 32.483250 f(x)= 0.000637 The output lambda is .... -0.003854 (8 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0186410930 Transforming coordinates: Iter 0: RMS(Cart)= 0.0565201425 RMS(Int)= 0.3906175379 Iter 5: RMS(Cart)= 0.0000532069 RMS(Int)= 0.0000314670 Iter 10: RMS(Cart)= 0.0000015103 RMS(Int)= 0.0000008700 done Storing new coordinates .... done The predicted energy change is .... -0.000547481 Previously predicted energy change .... -0.004062972 Actually observed energy change .... -0.004265831 Ratio of predicted to observed change .... 1.049928841 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0042658310 0.0000050000 NO RMS gradient 0.0005050362 0.0001000000 NO MAX gradient 0.0032048771 0.0003000000 NO RMS step 0.0186410930 0.0020000000 NO MAX step 0.1276364831 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0675 Max(Angles) 1.66 Max(Dihed) 5.24 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3739 -0.000379 0.0009 1.3748 2. B(C 2,C 1) 1.4204 -0.000400 0.0000 1.4204 3. B(C 3,C 2) 1.3700 -0.000024 0.0000 1.3700 4. B(C 4,C 3) 1.4220 0.000093 -0.0002 1.4217 5. B(C 5,C 4) 1.4211 0.000032 0.0001 1.4212 6. B(C 5,C 0) 1.4193 0.000020 -0.0007 1.4186 7. B(C 6,C 5) 1.4247 -0.000025 0.0004 1.4251 8. B(C 7,C 6) 1.3697 0.000053 -0.0000 1.3697 9. B(C 8,C 7) 1.4190 0.000034 0.0001 1.4191 10. B(C 9,C 8) 1.3702 0.000038 -0.0001 1.3701 11. B(C 9,C 4) 1.4230 -0.000014 -0.0001 1.4230 12. B(H 10,C 0) 1.0923 0.000008 -0.0002 1.0921 13. B(C 11,C 1) 1.5052 -0.001016 0.0022 1.5074 14. B(O 12,C 11) 1.2002 -0.000326 0.0006 1.2008 15. B(O 13,C 11) 1.3498 0.000156 -0.0015 1.3484 16. B(H 14,O 13) 0.9676 -0.000079 -0.0004 0.9672 17. B(H 15,C 2) 1.0900 -0.000071 0.0001 1.0900 18. B(H 16,C 3) 1.0899 -0.000020 -0.0000 1.0899 19. B(H 17,C 9) 1.0899 0.000015 -0.0000 1.0899 20. B(H 18,C 8) 1.0888 0.000008 -0.0000 1.0888 21. B(H 19,C 7) 1.0887 0.000004 -0.0000 1.0887 22. B(H 20,C 6) 1.0901 0.000084 0.0000 1.0901 23. B(C 22,C 21) 1.3997 -0.002451 0.0005 1.4003 24. B(C 23,C 22) 1.4041 -0.000419 0.0004 1.4045 25. B(C 24,C 23) 1.3891 0.000292 -0.0000 1.3891 26. B(C 25,C 24) 1.3924 0.000427 -0.0003 1.3922 27. B(C 26,C 25) 1.4037 0.000130 0.0002 1.4039 28. B(C 26,C 21) 1.3991 -0.000826 0.0004 1.3996 29. B(C 27,C 26) 1.4415 -0.000335 0.0005 1.4420 30. B(N 28,C 27) 1.1540 -0.000405 0.0002 1.1541 31. B(C 29,C 25) 1.4414 -0.000033 0.0001 1.4414 32. B(C 29,H 17) 3.1924 0.000088 -0.0157 3.1767 33. B(N 30,C 29) 1.1547 0.000011 -0.0000 1.1547 34. B(C 31,C 23) 1.4408 -0.000023 0.0001 1.4409 35. B(N 32,H 15) 3.3492 0.000552 -0.0675 3.2817 36. B(N 32,C 31) 1.1548 0.000073 -0.0000 1.1548 37. B(C 33,C 22) 1.4411 -0.000960 0.0007 1.4419 38. B(C 35,O 34) 1.1954 -0.000369 0.0002 1.1956 39. B(C 35,C 21) 1.5171 -0.001621 0.0014 1.5185 40. B(N 36,C 33) 1.1545 -0.000139 0.0001 1.1546 41. B(H 37,C 24) 1.0868 0.000001 0.0000 1.0868 42. B(H 38,C 0) 2.7836 0.000112 -0.0020 2.7816 43. B(H 38,C 6) 2.7715 -0.000151 0.0220 2.7935 44. B(H 38,H 10) 2.3002 -0.000420 0.0166 2.3168 45. B(H 38,H 20) 2.2809 -0.000562 0.0424 2.3234 46. B(O 39,H 20) 2.7148 -0.000338 0.0375 2.7523 47. B(O 39,H 38) 0.9696 0.000174 -0.0000 0.9695 48. B(O 39,C 35) 1.3430 -0.000003 -0.0011 1.3419 49. A(C 1,C 0,H 38) 134.50 0.000250 -1.15 133.35 50. A(C 5,C 0,H 10) 120.55 -0.000213 0.41 120.96 51. A(C 5,C 0,H 38) 84.58 -0.000024 0.26 84.84 52. A(C 1,C 0,H 10) 118.36 0.000342 -0.59 117.76 53. A(H 10,C 0,H 38) 53.11 -0.000261 1.00 54.11 54. A(C 1,C 0,C 5) 121.09 -0.000129 0.18 121.27 55. A(C 0,C 1,C 2) 119.87 0.000369 -0.18 119.68 56. A(C 0,C 1,C 11) 117.28 0.000247 -0.56 116.71 57. A(C 2,C 1,C 11) 122.86 -0.000616 0.75 123.60 58. A(C 3,C 2,H 15) 119.29 0.000355 -0.45 118.84 59. A(C 1,C 2,C 3) 120.27 -0.000104 0.04 120.31 60. A(C 1,C 2,H 15) 120.43 -0.000247 0.41 120.84 61. A(C 2,C 3,C 4) 120.93 -0.000098 0.06 120.99 62. A(C 4,C 3,H 16) 118.89 0.000018 0.01 118.89 63. A(C 2,C 3,H 16) 120.18 0.000079 -0.06 120.12 64. A(C 5,C 4,C 9) 119.04 -0.000061 0.03 119.07 65. A(C 3,C 4,C 9) 122.04 0.000013 -0.00 122.04 66. A(C 3,C 4,C 5) 118.92 0.000049 -0.03 118.89 67. A(C 0,C 5,C 4) 118.92 -0.000087 -0.07 118.85 68. A(C 0,C 5,C 6) 122.08 0.000023 0.07 122.14 69. A(C 4,C 5,C 6) 119.00 0.000065 0.01 119.01 70. A(C 5,C 6,H 20) 119.25 -0.000118 0.16 119.41 71. A(C 7,C 6,H 20) 120.09 0.000131 -0.10 119.99 72. A(H 20,C 6,H 38) 52.64 -0.000201 1.21 53.84 73. A(C 7,C 6,H 38) 133.63 0.000128 -0.26 133.37 74. A(C 5,C 6,H 38) 84.95 0.000076 -0.69 84.27 75. A(C 5,C 6,C 7) 120.67 -0.000013 -0.06 120.60 76. A(C 6,C 7,H 19) 120.19 0.000031 -0.02 120.17 77. A(C 6,C 7,C 8) 120.27 -0.000029 0.05 120.32 78. A(C 8,C 7,H 19) 119.53 -0.000002 -0.02 119.51 79. A(C 9,C 8,H 18) 120.11 -0.000017 0.01 120.12 80. A(C 7,C 8,C 9) 120.38 0.000004 0.00 120.39 81. A(C 7,C 8,H 18) 119.51 0.000013 -0.01 119.49 82. A(C 4,C 9,C 8) 120.63 0.000035 -0.03 120.60 83. A(C 4,C 9,H 17) 119.06 -0.000045 0.03 119.09 84. A(C 8,C 9,H 17) 120.31 0.000011 0.00 120.32 85. A(C 0,H 10,H 38) 104.57 0.000300 -1.15 103.42 86. A(C 1,C 11,O 13) 116.66 -0.000330 0.43 117.09 87. A(C 1,C 11,O 12) 122.38 0.000142 -0.29 122.09 88. A(O 12,C 11,O 13) 120.96 0.000189 -0.14 120.82 89. A(C 11,O 13,H 14) 110.67 -0.000056 0.27 110.94 90. A(H 38,H 20,O 39) 20.07 0.000052 -0.27 19.79 91. A(C 6,H 20,O 39) 111.51 0.000228 -1.43 110.07 92. A(C 6,H 20,H 38) 105.04 0.000194 -1.16 103.88 93. A(C 26,C 21,C 35) 119.03 0.002347 -0.25 118.78 94. A(C 22,C 21,C 35) 121.62 -0.003205 0.28 121.90 95. A(C 22,C 21,C 26) 119.33 0.000869 -0.03 119.30 96. A(C 23,C 22,C 33) 119.11 0.002684 -0.30 118.80 97. A(C 21,C 22,C 33) 120.55 -0.003182 0.34 120.89 98. A(C 21,C 22,C 23) 120.33 0.000513 -0.04 120.29 99. A(C 24,C 23,C 31) 119.47 0.000426 -0.04 119.43 100. A(C 22,C 23,C 31) 120.39 0.000185 -0.02 120.37 101. A(C 22,C 23,C 24) 120.14 -0.000611 0.06 120.19 102. A(C 25,C 24,H 37) 120.10 0.000030 0.00 120.11 103. A(C 23,C 24,H 37) 120.12 0.000008 0.02 120.13 104. A(C 23,C 24,C 25) 119.78 -0.000038 -0.02 119.76 105. A(C 26,C 25,C 29) 120.65 0.000002 0.05 120.71 106. A(C 24,C 25,C 29) 118.88 0.000194 -0.06 118.82 107. A(C 24,C 25,C 26) 120.47 -0.000195 0.00 120.47 108. A(C 25,C 26,C 27) 118.64 0.000889 -0.18 118.46 109. A(C 21,C 26,C 27) 121.39 -0.000349 0.15 121.54 110. A(C 21,C 26,C 25) 119.95 -0.000533 0.03 119.98 111. L(C 26,C 27,N 28,C 21, 2) 177.53 0.000269 -1.66 175.87 112. L(C 26,C 27,N 28,C 21, 1) 183.06 -0.000901 0.66 183.71 113. L(C 25,C 29,N 30,C 24, 2) 181.80 -0.000061 0.41 182.21 114. L(C 25,C 29,N 30,C 24, 1) 178.38 0.000091 -0.12 178.27 115. L(C 23,C 31,N 32,C 24, 2) 178.39 0.000058 -0.61 177.78 116. L(C 23,C 31,N 32,C 24, 1) 178.98 0.000098 -0.01 178.98 117. L(C 22,C 33,N 36,C 21, 2) 179.52 0.000207 -1.02 178.51 118. L(C 22,C 33,N 36,C 21, 1) 179.53 -0.001608 0.71 180.25 119. A(O 34,C 35,O 39) 122.21 -0.000049 0.10 122.31 120. A(C 21,C 35,O 39) 116.31 -0.000893 0.18 116.49 121. A(C 21,C 35,O 34) 121.48 0.000940 -0.28 121.20 122. A(C 0,H 38,C 6) 53.22 0.000009 -0.19 53.03 123. A(C 0,H 38,H 10) 22.32 -0.000039 0.15 22.47 124. A(C 0,H 38,H 20) 64.15 -0.000002 -0.30 63.85 125. A(C 0,H 38,O 39) 164.40 0.000135 -0.76 163.64 126. A(C 6,H 38,H 10) 64.73 -0.000019 -0.36 64.37 127. A(C 6,H 38,H 20) 22.32 0.000007 -0.05 22.27 128. A(C 6,H 38,O 39) 113.08 0.000092 -0.48 112.61 129. A(H 10,H 38,H 20) 66.87 -0.000020 -0.60 66.27 130. A(H 10,H 38,O 39) 167.26 -0.000051 -0.10 167.16 131. A(H 20,H 38,O 39) 106.11 0.000059 -0.17 105.94 132. A(H 20,O 39,H 38) 53.82 -0.000112 0.45 54.27 133. A(H 20,O 39,C 35) 102.14 -0.000069 0.88 103.03 134. A(C 35,O 39,H 38) 110.96 0.000146 0.46 111.43 135. D(C 2,C 1,C 0,C 5) 0.06 -0.000009 0.08 0.14 136. D(C 2,C 1,C 0,H 38) 116.03 0.000056 -0.53 115.51 137. D(C 11,C 1,C 0,H 10) 0.55 -0.000172 0.30 0.85 138. D(C 2,C 1,C 0,H 10) -179.19 0.000006 0.24 -178.95 139. D(C 11,C 1,C 0,C 5) 179.80 -0.000187 0.14 179.94 140. D(C 3,C 2,C 1,C 0) -0.05 0.000023 0.02 -0.03 141. D(H 15,C 2,C 1,C 0) -178.94 -0.000256 0.62 -178.33 142. D(H 15,C 2,C 1,C 11) 1.34 -0.000070 0.56 1.89 143. D(C 3,C 2,C 1,C 11) -179.77 0.000208 -0.04 -179.81 144. D(C 4,C 3,C 2,H 15) 178.80 0.000242 -0.70 178.10 145. D(H 16,C 3,C 2,C 1) 179.68 -0.000181 0.23 179.92 146. D(H 16,C 3,C 2,H 15) -1.42 0.000088 -0.36 -1.78 147. D(C 4,C 3,C 2,C 1) -0.10 -0.000027 -0.11 -0.21 148. D(C 5,C 4,C 3,C 2) 0.24 0.000017 0.09 0.32 149. D(C 5,C 4,C 3,H 16) -179.55 0.000169 -0.25 -179.79 150. D(C 9,C 4,C 3,C 2) -179.59 -0.000099 0.29 -179.31 151. D(C 9,C 4,C 3,H 16) 0.62 0.000053 -0.05 0.58 152. D(C 6,C 5,C 0,H 10) -0.72 0.000098 -0.38 -1.10 153. D(C 0,C 5,C 4,C 9) 179.62 0.000109 -0.18 179.43 154. D(C 6,C 5,C 4,C 3) 179.81 -0.000110 0.13 179.94 155. D(C 6,C 5,C 4,C 9) -0.36 0.000003 -0.06 -0.42 156. D(C 0,C 5,C 4,C 3) -0.22 -0.000003 0.01 -0.21 157. D(C 4,C 5,C 0,H 38) -139.83 -0.000232 1.08 -138.75 158. D(C 4,C 5,C 0,H 10) 179.31 -0.000012 -0.26 179.05 159. D(C 6,C 5,C 0,C 1) -179.96 0.000110 -0.22 -180.17 160. D(C 4,C 5,C 0,C 1) 0.07 0.000000 -0.10 -0.02 161. D(H 38,C 6,C 5,C 0) -40.33 0.000088 -0.62 -40.95 162. D(H 20,C 6,C 5,C 0) 1.28 -0.000027 0.27 1.55 163. D(H 20,C 6,C 5,C 4) -178.75 0.000083 0.15 -178.60 164. D(C 7,C 6,C 5,C 4) 0.80 -0.000021 0.20 1.00 165. D(C 7,C 6,C 5,C 0) -179.17 -0.000130 0.32 -178.85 166. D(H 19,C 7,C 6,H 20) -0.93 0.000000 -0.17 -1.10 167. D(H 19,C 7,C 6,C 5) 179.52 0.000106 -0.22 179.31 168. D(C 8,C 7,C 6,H 38) -115.57 -0.000221 1.43 -114.14 169. D(C 8,C 7,C 6,H 20) 179.05 -0.000068 -0.14 178.91 170. D(C 8,C 7,C 6,C 5) -0.49 0.000038 -0.19 -0.68 171. D(H 18,C 8,C 7,H 19) -0.21 0.000018 -0.07 -0.28 172. D(H 18,C 8,C 7,C 6) 179.80 0.000086 -0.09 179.71 173. D(C 9,C 8,C 7,H 19) 179.70 -0.000104 0.08 179.78 174. D(C 9,C 8,C 7,C 6) -0.28 -0.000037 0.05 -0.23 175. D(H 17,C 9,C 8,H 18) 0.72 -0.000002 0.07 0.78 176. D(C 4,C 9,C 8,H 18) -179.36 -0.000104 0.23 -179.13 177. D(C 4,C 9,C 8,C 7) 0.73 0.000019 0.08 0.81 178. D(H 17,C 9,C 4,C 5) 179.53 -0.000103 0.09 179.61 179. D(H 17,C 9,C 4,C 3) -0.64 0.000013 -0.12 -0.76 180. D(H 17,C 9,C 8,C 7) -179.20 0.000121 -0.08 -179.28 181. D(C 8,C 9,C 4,C 3) 179.43 0.000113 -0.28 179.15 182. D(C 8,C 9,C 4,C 5) -0.40 -0.000003 -0.07 -0.48 183. D(H 38,H 10,C 0,C 5) 54.53 -0.000085 1.17 55.71 184. D(H 38,H 10,C 0,C 1) -126.21 -0.000100 1.02 -125.20 185. D(O 12,C 11,C 1,C 2) -156.40 0.000542 -5.17 -161.58 186. D(O 12,C 11,C 1,C 0) 23.87 0.000723 -5.24 18.64 187. D(O 13,C 11,C 1,C 2) 24.06 0.000306 -4.84 19.23 188. D(O 13,C 11,C 1,C 0) -155.66 0.000486 -4.90 -160.56 189. D(H 14,O 13,C 11,O 12) -170.48 0.000038 -1.19 -171.67 190. D(H 14,O 13,C 11,C 1) 9.06 0.000271 -1.52 7.54 191. D(O 39,H 20,C 6,C 5) -76.36 -0.000118 0.35 -76.01 192. D(O 39,H 20,C 6,C 7) 104.09 -0.000014 0.30 104.39 193. D(O 39,H 20,C 6,H 38) -20.03 -0.000071 0.37 -19.66 194. D(H 38,H 20,C 6,C 7) 124.12 0.000057 -0.07 124.05 195. D(H 38,H 20,C 6,C 5) -56.33 -0.000047 -0.02 -56.35 196. D(C 23,C 22,C 21,C 35) 178.90 0.000270 -1.12 177.78 197. D(C 23,C 22,C 21,C 26) 0.69 -0.000190 0.01 0.70 198. D(C 33,C 22,C 21,C 35) 0.43 -0.000419 -0.57 -0.14 199. D(C 33,C 22,C 21,C 26) -177.78 -0.000880 0.55 -177.23 200. D(C 31,C 23,C 22,C 33) -2.25 0.000562 -0.69 -2.94 201. D(C 31,C 23,C 22,C 21) 179.26 -0.000028 -0.14 179.12 202. D(C 24,C 23,C 22,C 33) 178.40 0.000576 -0.57 177.83 203. D(C 24,C 23,C 22,C 21) -0.09 -0.000015 -0.02 -0.12 204. D(H 37,C 24,C 23,C 31) 0.37 0.000044 0.20 0.57 205. D(H 37,C 24,C 23,C 22) 179.72 0.000029 0.08 179.81 206. D(C 25,C 24,C 23,C 31) -179.40 0.000125 0.25 -179.15 207. D(C 25,C 24,C 23,C 22) -0.05 0.000109 0.14 0.09 208. D(C 29,C 25,C 24,H 37) -0.85 0.000171 -0.29 -1.14 209. D(C 29,C 25,C 24,C 23) 178.93 0.000091 -0.35 178.58 210. D(C 26,C 25,C 24,H 37) 179.82 0.000092 -0.19 179.63 211. D(C 26,C 25,C 24,C 23) -0.41 0.000012 -0.24 -0.65 212. D(C 27,C 26,C 25,C 29) 0.41 0.000037 -0.02 0.39 213. D(C 27,C 26,C 25,C 24) 179.73 0.000119 -0.13 179.60 214. D(C 21,C 26,C 25,C 29) -178.32 -0.000316 0.34 -177.98 215. D(C 21,C 26,C 25,C 24) 1.01 -0.000235 0.23 1.24 216. D(C 27,C 26,C 21,C 35) 1.92 -0.000414 1.37 3.29 217. D(C 27,C 26,C 21,C 22) -179.82 -0.000065 0.25 -179.57 218. D(C 25,C 26,C 21,C 35) -179.40 -0.000035 1.01 -178.39 219. D(C 25,C 26,C 21,C 22) -1.14 0.000315 -0.11 -1.25 220. D(O 39,C 35,C 21,C 26) -135.52 -0.001052 0.46 -135.06 221. D(O 39,C 35,C 21,C 22) 46.26 -0.001486 1.59 47.85 222. D(O 34,C 35,C 21,C 26) 44.67 -0.000481 0.15 44.82 223. D(O 34,C 35,C 21,C 22) -133.55 -0.000915 1.28 -132.27 224. D(C 0,H 38,H 20,O 39) 166.92 0.000134 -0.65 166.27 225. D(C 6,H 38,H 20,O 39) 111.77 0.000096 -0.83 110.93 226. D(H 10,H 38,H 20,O 39) -168.70 0.000095 -0.36 -169.06 227. D(H 10,H 38,H 20,C 6) 79.54 -0.000001 0.47 80.01 228. D(C 6,H 38,H 10,C 0) -53.59 -0.000028 -0.61 -54.20 229. D(H 20,H 38,H 10,C 0) -77.98 -0.000040 -0.67 -78.66 230. D(O 39,H 38,H 10,C 0) -136.61 -0.000421 3.09 -133.51 231. D(H 10,H 38,C 6,C 5) 42.86 -0.000085 0.70 43.57 232. D(H 20,H 38,C 6,C 7) -98.25 0.000054 -1.07 -99.32 233. D(H 20,H 38,C 6,C 5) 133.20 -0.000096 0.02 133.22 234. D(O 39,H 38,C 6,H 20) 75.90 -0.000065 0.71 76.61 235. D(O 39,H 38,C 6,C 7) -22.36 -0.000011 -0.36 -22.71 236. D(H 10,H 38,C 6,C 7) 171.41 0.000065 -0.39 171.02 237. D(O 39,H 38,C 6,C 5) -150.90 -0.000161 0.73 -150.17 238. D(H 10,H 38,C 0,C 1) 95.45 0.000125 0.80 96.25 239. D(H 20,H 38,C 0,H 10) 91.78 -0.000028 -0.97 90.81 240. D(O 39,H 38,H 20,C 6) -111.77 -0.000096 0.83 -110.93 241. D(H 20,H 38,C 0,C 5) -43.43 0.000039 -0.36 -43.79 242. D(H 20,H 38,C 0,C 1) -172.77 0.000098 -0.16 -172.94 243. D(O 39,H 38,C 0,H 10) 145.70 -0.000178 -0.77 144.94 244. D(C 0,H 38,H 20,C 6) 55.16 0.000038 0.18 55.34 245. D(O 39,H 38,C 0,C 5) 10.50 -0.000112 -0.16 10.33 246. D(O 39,H 38,C 0,C 1) -118.85 -0.000053 0.04 -118.81 247. D(H 20,O 39,H 38,C 6) -22.55 -0.000008 -0.00 -22.55 248. D(H 20,O 39,H 38,H 10) 54.81 0.000342 -3.68 51.12 249. D(C 35,O 39,H 38,C 6) 67.39 -0.000247 0.97 68.36 250. D(C 35,O 39,H 38,H 10) 144.74 0.000102 -2.71 142.03 251. D(C 35,O 39,H 38,H 20) 89.94 -0.000240 0.97 90.91 252. D(H 20,O 39,C 35,O 34) -114.61 -0.000457 -0.56 -115.17 253. D(H 20,O 39,C 35,C 21) 65.59 0.000117 -0.86 64.72 254. D(H 38,O 39,C 35,O 34) -170.26 -0.000315 -1.30 -171.57 255. D(H 38,O 39,C 35,C 21) 9.93 0.000259 -1.61 8.33 256. D(C 35,O 39,H 38,C 0) 40.73 -0.000131 1.03 41.75 257. D(H 38,O 39,H 20,C 6) 74.58 -0.000002 0.27 74.85 258. D(C 35,O 39,H 20,H 38) -107.22 -0.000230 0.07 -107.15 259. D(C 35,O 39,H 20,C 6) -32.64 -0.000232 0.34 -32.30 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.155 %) Internal coordinates : 0.000 s ( 0.346 %) B/P matrices and projection : 0.016 s (47.406 %) Hessian update/contruction : 0.003 s ( 8.738 %) Making the step : 0.013 s (37.285 %) Converting the step to Cartesian: 0.001 s ( 2.325 %) Storing new data : 0.000 s ( 0.143 %) Checking convergence : 0.000 s ( 0.227 %) Final printing : 0.001 s ( 3.372 %) Total time : 0.034 s Time for energy+gradient : 69.090 s Time for complete geometry iter : 69.524 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.211142 1.396813 1.916971 C -2.405860 0.717109 1.887633 C -2.406510 -0.702656 1.844167 C -1.224079 -1.394499 1.830780 C 0.023285 -0.712772 1.855480 C 0.028764 0.707723 1.901619 C 1.277784 1.393662 1.927837 C 2.456491 0.697047 1.888439 C 2.449421 -0.721017 1.835345 C 1.264292 -1.408417 1.827697 H -1.246687 2.487193 1.968003 C -3.660998 1.551684 1.909067 O -3.656563 2.717919 1.623103 O -4.801285 0.936256 2.281951 H -4.622261 0.041550 2.602837 H -3.342101 -1.259652 1.792976 H -1.228247 -2.483964 1.798875 H 1.260435 -2.497911 1.798763 H 3.394335 -1.260800 1.799642 H 3.406581 1.228529 1.897413 H 1.289733 2.482370 1.986350 C 0.526110 1.290128 -1.313160 C -0.862272 1.109154 -1.333216 C -1.407661 -0.184722 -1.365793 C -0.572649 -1.294663 -1.380815 C 0.808452 -1.120584 -1.361474 C 1.363243 0.168843 -1.340697 C 2.799123 0.298633 -1.312345 N 3.951616 0.325465 -1.257240 C 1.655602 -2.286688 -1.346165 N 2.305577 -3.240445 -1.310877 C -2.836149 -0.373307 -1.367384 N -3.977969 -0.544726 -1.346115 C -1.755685 2.240419 -1.366098 O 2.049907 2.937456 -2.075137 C 1.154890 2.672272 -1.328139 N -2.474834 3.142824 -1.406953 H -0.995762 -2.295512 -1.402899 H 0.029942 3.152964 0.152894 O 0.654321 3.566946 -0.462303 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.288727 2.639594 3.622549 1 C 6.0000 0 12.011 -4.546416 1.355140 3.567110 2 C 6.0000 0 12.011 -4.547646 -1.327827 3.484971 3 C 6.0000 0 12.011 -2.313173 -2.635221 3.459673 4 C 6.0000 0 12.011 0.044003 -1.346944 3.506349 5 C 6.0000 0 12.011 0.054356 1.337402 3.593539 6 C 6.0000 0 12.011 2.414661 2.633640 3.643084 7 C 6.0000 0 12.011 4.642096 1.317228 3.568633 8 C 6.0000 0 12.011 4.628734 -1.362524 3.468299 9 C 6.0000 0 12.011 2.389166 -2.661522 3.453847 10 H 1.0000 0 1.008 -2.355897 4.700114 3.718986 11 C 6.0000 0 12.011 -6.918284 2.932258 3.607614 12 O 8.0000 0 15.999 -6.909902 5.136123 3.067220 13 O 8.0000 0 15.999 -9.073114 1.769267 4.312262 14 H 1.0000 0 1.008 -8.734808 0.078519 4.918648 15 H 1.0000 0 1.008 -6.315655 -2.380397 3.388233 16 H 1.0000 0 1.008 -2.321050 -4.694011 3.399380 17 H 1.0000 0 1.008 2.381877 -4.720367 3.399169 18 H 1.0000 0 1.008 6.414364 -2.382567 3.400831 19 H 1.0000 0 1.008 6.437506 2.321584 3.585590 20 H 1.0000 0 1.008 2.437243 4.691000 3.753658 21 C 6.0000 0 12.011 0.994204 2.437989 -2.481512 22 C 6.0000 0 12.011 -1.629458 2.095996 -2.519413 23 C 6.0000 0 12.011 -2.660094 -0.349075 -2.580975 24 C 6.0000 0 12.011 -1.082150 -2.446558 -2.609362 25 C 6.0000 0 12.011 1.527753 -2.117597 -2.572813 26 C 6.0000 0 12.011 2.576157 0.319067 -2.533550 27 C 6.0000 0 12.011 5.289576 0.564335 -2.479972 28 N 7.0000 0 14.007 7.467472 0.615040 -2.375840 29 C 6.0000 0 12.011 3.128635 -4.321214 -2.543883 30 N 7.0000 0 14.007 4.356909 -6.123553 -2.477199 31 C 6.0000 0 12.011 -5.359545 -0.705447 -2.583981 32 N 7.0000 0 14.007 -7.517272 -1.029383 -2.543788 33 C 6.0000 0 12.011 -3.317764 4.233778 -2.581551 34 O 8.0000 0 15.999 3.873764 5.550986 -3.921440 35 C 6.0000 0 12.011 2.182426 5.049862 -2.509819 36 N 7.0000 0 14.007 -4.676759 5.939077 -2.658755 37 H 1.0000 0 1.008 -1.881718 -4.337889 -2.651096 38 H 1.0000 0 1.008 0.056582 5.958239 0.288928 39 O 8.0000 0 15.999 1.236488 6.740552 -0.873626 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.374848371040 0.00000000 0.00000000 C 2 1 0 1.420430101613 119.68318962 0.00000000 C 3 2 1 1.370025980858 120.30830027 359.96848115 C 4 3 2 1.421716550427 120.99170812 359.79375013 C 1 2 3 1.418607863666 121.27440601 0.14691265 C 6 1 2 1.425219481576 122.13994783 179.82713514 C 7 6 1 1.369736065194 120.58712883 181.14383856 C 8 7 6 1.419075201712 120.33150298 359.32030778 C 9 8 7 1.370075332577 120.39014766 359.76846335 H 1 2 3 1.092152687465 117.79423710 181.06150827 C 2 1 3 1.507430656994 116.71345954 179.79382335 O 12 2 1 1.200790833293 122.08972169 18.63934474 O 12 2 1 1.348350650643 117.08965447 199.44004695 H 14 12 2 0.967220067279 110.94239139 7.53816267 H 3 2 1 1.090043331627 120.83557525 181.68043945 H 4 3 2 1.089939937781 120.11589342 179.91056088 H 10 9 8 1.089885017474 120.31502629 180.72300076 H 9 8 7 1.088808520751 119.49223455 179.70888796 H 8 7 6 1.088680350457 120.16358065 179.30485256 H 7 6 1 1.090344589491 119.41662849 1.54253974 C 6 1 2 3.304746923737 93.23654092 101.34315237 C 22 6 1 1.400270918629 80.90567708 323.72187931 C 23 22 6 1.404501817473 120.29239175 277.98915257 C 24 23 22 1.389042178275 120.19524653 359.88231671 C 25 24 23 1.392163105390 119.75541485 0.09412514 C 22 6 1 1.399582570411 88.16419785 203.66628110 C 27 22 6 1.442012282403 121.53979723 258.94456934 N 28 27 22 1.154121716509 175.84625716 155.12295627 C 26 25 24 1.441421378997 118.81860326 178.57439723 N 30 26 25 1.154713906733 177.93230998 325.86304617 C 24 23 22 1.440883399351 120.36934956 179.12022195 N 32 24 23 1.154811132763 178.48796883 229.21843013 C 23 22 6 1.441883948265 120.88258860 100.08084781 O 22 6 1 2.369863888816 122.14359289 103.53023378 C 35 22 6 1.195568287620 33.23576995 312.66954208 N 34 23 22 1.154634296299 179.23612473 109.45933047 H 25 24 23 1.086835695645 120.13507437 179.80941942 H 36 35 22 1.920945735890 149.83931613 171.99094828 O 39 36 35 0.969380221758 40.56859246 14.29729877 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598086896934 0.00000000 0.00000000 C 2 1 0 2.684223884427 119.68318962 0.00000000 C 3 2 1 2.588973900178 120.30830027 359.96848115 C 4 3 2 2.686654920371 120.99170812 359.79375013 C 1 2 3 2.680780353756 121.27440601 0.14691265 C 6 1 2 2.693274500907 122.13994783 179.82713514 C 7 6 1 2.588426038971 120.58712883 181.14383856 C 8 7 6 2.681663494674 120.33150298 359.32030778 C 9 8 7 2.589067161412 120.39014766 359.76846335 H 1 2 3 2.063869475735 117.79423710 181.06150827 C 2 1 3 2.848631107595 116.71345954 179.79382335 O 12 2 1 2.269165819047 122.08972169 18.63934474 O 12 2 1 2.548013462210 117.08965447 199.44004695 H 14 12 2 1.827781038389 110.94239139 7.53816267 H 3 2 1 2.059883370883 120.83557525 181.68043945 H 4 3 2 2.059687984829 120.11589342 179.91056088 H 10 9 8 2.059584200490 120.31502629 180.72300076 H 9 8 7 2.057549916499 119.49223455 179.70888796 H 8 7 6 2.057307709746 120.16358065 179.30485256 H 7 6 1 2.060452665741 119.41662849 1.54253974 C 6 1 2 6.245066627782 93.23654092 101.34315237 C 22 6 1 2.646128549504 80.90567708 323.72187931 C 23 22 6 2.654123789619 120.29239175 277.98915257 C 24 23 22 2.624909305406 120.19524653 359.88231671 C 25 24 23 2.630807002937 119.75541485 0.09412514 C 22 6 1 2.644827759886 88.16419785 203.66628110 C 27 22 6 2.725008295492 121.53979723 258.94456934 N 28 27 22 2.180973969414 175.84625716 155.12295627 C 26 25 24 2.723891649883 118.81860326 178.57439723 N 30 26 25 2.182093046756 177.93230998 325.86304617 C 24 23 22 2.722875015687 120.36934956 179.12022195 N 32 24 23 2.182276777325 178.48796883 229.21843013 C 23 22 6 2.724765779117 120.88258860 100.08084781 O 22 6 1 4.478393724533 122.14359289 103.53023378 C 35 22 6 2.259296638003 33.23576995 312.66954208 N 34 23 22 2.181942604837 179.23612473 109.45933047 H 25 24 23 2.053821817338 120.13507437 179.80941942 H 36 35 22 3.630061358955 149.83931613 171.99094828 O 39 36 35 1.831863138763 40.56859246 14.29729877 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18177 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 47803 la=0 lb=0: 4864 shell pairs la=1 lb=0: 6541 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2466 shell pairs la=2 lb=1: 1737 shell pairs la=2 lb=2: 336 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.00 MB left = 4067.00 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2829.071691019087 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.272e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209899 Total number of batches ... 3300 Average number of points per batch ... 63 Average number of grid points per atom ... 5247 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26521 Total number of batches ... 227 Average number of points per batch ... 116 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59247 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129977 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3249 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 63.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2950857370933591 0.00e+00 8.97e-04 1.00e-02 6.26e-02 0.700 4.1 2 -1364.2984372541486664 -3.35e-03 7.96e-04 9.04e-03 5.14e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3012185453799248 -2.78e-03 7.36e-04 9.04e-03 4.10e-02 0.700 1.9 4 -1364.3034174621825514 -2.20e-03 1.97e-03 2.50e-02 3.08e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3098366442945917 -6.42e-03 2.50e-04 2.69e-03 3.28e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3098973386531725 -6.07e-05 1.47e-04 1.58e-03 4.27e-04 4.1 7 -1364.3099120654705985 -1.47e-05 1.10e-04 8.74e-04 1.59e-04 3.1 8 -1364.3099150300595284 -2.96e-06 2.98e-05 3.96e-04 6.55e-05 2.9 9 -1364.3099153563389336 -3.26e-07 1.47e-05 1.37e-04 4.06e-05 2.7 10 -1364.3099155150966908 -1.59e-07 4.98e-06 4.31e-05 1.21e-05 2.6 11 -1364.3099155170639278 -1.97e-09 2.81e-06 2.62e-05 1.72e-05 3.1 12 -1364.3099155261033957 -9.04e-09 1.19e-06 1.35e-05 2.63e-06 2.3 13 -1364.3099155269110270 -8.08e-10 6.14e-07 5.26e-06 1.85e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.682 sec) Old exchange energy : -55.874608880 Eh New exchange energy : -55.874646042 Eh Exchange energy change after final integration : -0.000037162 Eh Total energy after final integration : -1364.309952689 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.30995268946413 Eh -37124.76120 eV Components: Nuclear Repulsion : 2829.07169101908676 Eh 76982.95445 eV Electronic Energy : -4193.38160654654166 Eh -114107.71464 eV One Electron Energy: -7473.24563882998427 Eh -203357.35232 eV Two Electron Energy: 3279.86403228344307 Eh 89249.63768 eV Virial components: Potential Energy : -2721.73578631583678 Eh -74062.19599 eV Kinetic Energy : 1357.42583362637242 Eh 36937.43480 eV Virial Ratio : 2.00507145134014 DFT components: N(Alpha) : 100.999664405419 electrons N(Beta) : 100.999664405419 electrons N(Total) : 201.999328810838 electrons E(X) : -120.657020921434 Eh E(C) : -8.582629909200 Eh E(XC) : -129.239650830634 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.0763e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.2610e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.1370e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 3.2795e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.8547e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 3.9920e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 44.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 63.4 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6101, 0.9884, 0.1516) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 34.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.109539088 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.419491777531 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000214743 0.000672578 0.001273601 2 C : -0.000630478 0.000186216 0.000992510 3 C : -0.000557735 -0.000823974 0.000901971 4 C : -0.000506039 -0.001101808 0.000980792 5 C : 0.000005071 -0.000695608 0.001310400 6 C : 0.000131930 0.000401761 0.001444770 7 C : 0.000672170 0.000747735 0.001292786 8 C : 0.000951906 0.000313942 0.001050285 9 C : 0.000916288 -0.000388725 0.001046568 10 C : 0.000568700 -0.000917549 0.001150103 11 H : -0.000068082 0.000286433 0.000234592 12 C : -0.000833692 0.000492313 0.000471435 13 O : -0.000532361 0.000645986 0.000326160 14 O : -0.000712358 0.000000635 0.000335016 15 H : -0.000220185 0.000052417 0.000060185 16 H : -0.000179426 -0.000254454 0.000104453 17 H : -0.000119795 -0.000300860 0.000124443 18 H : 0.000104332 -0.000283641 0.000184155 19 H : 0.000232233 -0.000123081 0.000130233 20 H : 0.000222486 0.000119413 0.000132276 21 H : 0.000158548 0.000249419 0.000223962 22 C : 0.000231740 0.000605573 -0.001193477 23 C : -0.000433689 0.000323222 -0.001282322 24 C : -0.000565141 -0.000417293 -0.001300003 25 C : -0.000323759 -0.000891798 -0.001144493 26 C : 0.000129992 -0.000776823 -0.001166028 27 C : 0.000529772 -0.000133894 -0.001273931 28 C : 0.001223446 0.000058224 -0.000808867 29 N : 0.001234736 0.000071669 -0.000413794 30 C : 0.000353583 -0.001109255 -0.000670089 31 N : 0.000395878 -0.000977532 -0.000272738 32 C : -0.000979784 -0.000506242 -0.000937144 33 N : -0.000986878 -0.000443609 -0.000598361 34 C : -0.000673918 0.000914501 -0.000904100 35 O : 0.000375726 0.000751504 -0.000500328 36 C : 0.000424762 0.001096251 -0.000515667 37 N : -0.000629330 0.000916475 -0.000598739 38 H : -0.000109813 -0.000292453 -0.000164789 39 H : 0.000155059 0.000465678 -0.000100750 40 O : 0.000258850 0.001066654 0.000074924 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0074488432 RMS gradient ... 0.0006799832 MAX gradient ... 0.0014447703 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000323457 -0.000059746 0.000265032 2 C : -0.000378785 -0.000173966 0.000155646 3 C : 0.000205187 -0.000046904 -0.000272514 4 C : -0.000068593 -0.000057696 0.000014240 5 C : -0.000024491 -0.000027541 -0.000016766 6 C : -0.000040884 0.000030304 -0.000013967 7 C : -0.000139850 -0.000066255 -0.000021629 8 C : 0.000048681 0.000010836 -0.000016182 9 C : -0.000025858 -0.000005508 0.000017041 10 C : -0.000018700 0.000020448 -0.000018243 11 H : -0.000409806 0.000559382 -0.000495134 12 C : 0.000231783 -0.000018171 -0.000160535 13 O : 0.000169415 -0.000089900 -0.000033621 14 O : -0.000039667 -0.000093464 0.000265196 15 H : -0.000063779 0.000259291 0.000182388 16 H : 0.000229410 -0.000158615 0.000335022 17 H : 0.000009889 0.000007803 -0.000001332 18 H : -0.000014108 -0.000004268 0.000109287 19 H : -0.000005082 -0.000002452 0.000020314 20 H : -0.000007327 0.000004530 0.000016777 21 H : -0.000102346 0.000258370 -0.000808310 22 C : 0.000116609 0.000039720 -0.000428749 23 C : -0.000072919 -0.000075696 0.000146011 24 C : 0.000033387 0.000020407 0.000023598 25 C : 0.000026222 0.000006238 0.000051633 26 C : -0.000039984 -0.000015230 0.000012805 27 C : 0.000009580 0.000024591 0.000034643 28 C : 0.000050219 0.000000686 0.000249142 29 N : -0.000021212 -0.000021271 -0.000159840 30 C : 0.000001883 0.000018723 -0.000145172 31 N : -0.000001144 -0.000007907 0.000005220 32 C : 0.000068365 0.000034216 -0.000003332 33 N : -0.000147110 0.000140245 -0.000494090 34 C : 0.000273720 -0.000035368 0.000160212 35 O : 0.000118247 -0.000087352 0.000288625 36 C : -0.000026526 0.000027022 -0.000105903 37 N : 0.000236728 0.000165465 -0.000045334 38 H : -0.000001756 -0.000001815 0.000026271 39 H : 0.002111666 -0.001446529 0.001434163 40 O : -0.001967611 0.000867379 -0.000572616 Difference to translation invariance: : 0.0000000001 0.0000000003 -0.0000000001 Difference to rotation invariance: : -0.0001587791 0.0000881817 0.0001361927 Norm of the Cartesian gradient ... 0.0041243039 RMS gradient ... 0.0003764957 MAX gradient ... 0.0021116664 ------- TIMINGS ------- Total SCF gradient time .... 16.920 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.7%) RI-J Coulomb gradient .... 0.939 sec ( 5.6%) COSX gradient .... 14.254 sec ( 84.2%) XC gradient .... 1.435 sec ( 8.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.2 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.419491778 Eh Current gradient norm .... 0.004124304 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.774606175 Lowest eigenvalues of augmented Hessian: -0.000782483 -0.000158450 0.000209078 0.000834311 0.001696424 Length of the computed step .... 0.816471532 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001275 iter: 5 x= -0.001503 g= 212.931508 f(x)= 0.000000 The output lambda is .... -0.001503 (6 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0279616395 Transforming coordinates: Iter 0: RMS(Cart)= 0.0810337033 RMS(Int)= 0.5525833657 Iter 5: RMS(Cart)= 0.0000416215 RMS(Int)= 0.0000202562 Iter 10: RMS(Cart)= 0.0000012809 RMS(Int)= 0.0000006209 done Storing new coordinates .... done The predicted energy change is .... -0.000416200 Previously predicted energy change .... -0.000547481 Actually observed energy change .... -0.000573991 Ratio of predicted to observed change .... 1.048421660 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005739907 0.0000050000 NO RMS gradient 0.0002064050 0.0001000000 NO MAX gradient 0.0012665584 0.0003000000 NO RMS step 0.0279616395 0.0020000000 NO MAX step 0.2054321676 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1087 Max(Angles) 2.40 Max(Dihed) 6.91 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3748 -0.000028 0.0004 1.3752 2. B(C 2,C 1) 1.4204 0.000111 0.0001 1.4205 3. B(C 3,C 2) 1.3700 -0.000070 0.0000 1.3700 4. B(C 4,C 3) 1.4217 -0.000007 -0.0001 1.4216 5. B(C 5,C 4) 1.4213 0.000034 -0.0002 1.4211 6. B(C 5,C 0) 1.4186 -0.000037 -0.0005 1.4182 7. B(C 6,C 5) 1.4252 0.000071 -0.0000 1.4252 8. B(C 7,C 6) 1.3697 0.000022 -0.0000 1.3697 9. B(C 8,C 7) 1.4191 0.000024 0.0001 1.4192 10. B(C 9,C 8) 1.3701 -0.000001 0.0001 1.3702 11. B(C 9,C 4) 1.4230 -0.000056 -0.0000 1.4229 12. B(H 10,C 0) 1.0922 0.000072 -0.0002 1.0919 13. B(C 11,C 1) 1.5074 -0.000212 0.0017 1.5091 14. B(O 12,C 11) 1.2008 -0.000078 0.0003 1.2011 15. B(O 13,C 11) 1.3484 0.000135 -0.0011 1.3473 16. B(H 14,O 13) 0.9672 -0.000192 -0.0004 0.9669 17. B(H 15,C 2) 1.0900 -0.000075 -0.0000 1.0900 18. B(H 16,C 3) 1.0899 -0.000007 -0.0000 1.0899 19. B(H 17,C 9) 1.0899 0.000003 0.0001 1.0899 20. B(H 18,C 8) 1.0888 -0.000004 0.0000 1.0889 21. B(H 19,C 7) 1.0887 -0.000005 -0.0000 1.0887 22. B(H 20,C 6) 1.0903 0.000114 -0.0002 1.0902 23. B(C 22,C 21) 1.4003 -0.000687 -0.0000 1.4003 24. B(C 23,C 22) 1.4045 -0.000194 0.0001 1.4046 25. B(C 24,C 23) 1.3890 0.000067 0.0001 1.3891 26. B(C 25,C 24) 1.3922 0.000140 -0.0003 1.3918 27. B(C 26,C 25) 1.4039 0.000102 0.0002 1.4041 28. B(C 26,C 21) 1.3996 -0.000060 -0.0000 1.3996 29. B(C 27,C 26) 1.4420 0.000032 0.0001 1.4421 30. B(N 28,C 27) 1.1541 -0.000029 0.0001 1.1542 31. B(C 29,C 25) 1.4414 -0.000011 0.0000 1.4414 32. B(C 29,H 17) 3.1767 -0.000012 -0.0081 3.1686 33. B(N 30,C 29) 1.1547 0.000006 -0.0000 1.1547 34. B(C 31,C 23) 1.4409 -0.000038 0.0001 1.4410 35. B(N 32,H 15) 3.2817 0.000561 -0.1087 3.1730 36. B(N 32,C 31) 1.1548 0.000036 -0.0000 1.1548 37. B(C 33,C 22) 1.4419 -0.000216 -0.0001 1.4418 38. B(C 35,O 34) 1.1956 -0.000111 0.0003 1.1959 39. B(C 35,C 21) 1.5185 -0.000433 0.0004 1.5190 40. B(N 36,C 33) 1.1546 -0.000016 0.0001 1.1547 41. B(H 37,C 24) 1.0868 0.000001 0.0000 1.0869 42. B(H 38,C 0) 2.7814 0.000135 -0.0256 2.7558 43. B(H 38,C 6) 2.7933 -0.000117 0.0442 2.8375 44. B(H 38,H 10) 2.3168 -0.000080 -0.0053 2.3115 45. B(H 38,H 20) 2.3234 -0.000360 0.0718 2.3952 46. B(O 39,H 20) 2.7524 -0.000272 0.0560 2.8084 47. B(O 39,H 38) 0.9694 0.000069 0.0001 0.9695 48. B(O 39,C 35) 1.3419 0.000104 -0.0014 1.3405 49. A(C 1,C 0,H 38) 133.34 0.000122 -2.40 130.94 50. A(C 5,C 0,H 10) 120.92 -0.000036 0.05 120.98 51. A(C 5,C 0,H 38) 84.83 -0.000013 1.03 85.85 52. A(C 1,C 0,H 10) 117.79 0.000045 -0.18 117.61 53. A(H 10,C 0,H 38) 54.11 -0.000094 1.00 55.11 54. A(C 1,C 0,C 5) 121.27 -0.000009 0.13 121.40 55. A(C 0,C 1,C 2) 119.68 0.000015 -0.17 119.52 56. A(C 0,C 1,C 11) 116.71 -0.000769 -0.20 116.51 57. A(C 2,C 1,C 11) 123.60 0.000754 0.37 123.97 58. A(C 3,C 2,H 15) 118.83 -0.000096 -0.32 118.52 59. A(C 1,C 2,C 3) 120.31 -0.000005 0.06 120.37 60. A(C 1,C 2,H 15) 120.84 0.000101 0.24 121.08 61. A(C 2,C 3,C 4) 120.99 -0.000031 0.03 121.03 62. A(C 4,C 3,H 16) 118.89 0.000006 0.02 118.91 63. A(C 2,C 3,H 16) 120.12 0.000025 -0.05 120.06 64. A(C 5,C 4,C 9) 119.07 -0.000015 -0.01 119.06 65. A(C 3,C 4,C 9) 122.03 -0.000036 0.07 122.10 66. A(C 3,C 4,C 5) 118.89 0.000051 -0.05 118.84 67. A(C 0,C 5,C 4) 118.85 -0.000020 -0.01 118.84 68. A(C 0,C 5,C 6) 122.14 -0.000007 -0.04 122.10 69. A(C 4,C 5,C 6) 119.01 0.000027 0.05 119.06 70. A(C 5,C 6,H 20) 119.42 -0.000026 -0.10 119.32 71. A(C 7,C 6,H 20) 120.00 0.000065 0.13 120.13 72. A(H 20,C 6,H 38) 53.85 -0.000112 1.68 55.53 73. A(C 7,C 6,H 38) 133.35 0.000066 0.48 133.84 74. A(C 5,C 6,H 38) 84.26 0.000059 -1.67 82.59 75. A(C 5,C 6,C 7) 120.59 -0.000039 -0.04 120.55 76. A(C 6,C 7,H 19) 120.16 -0.000001 0.01 120.18 77. A(C 6,C 7,C 8) 120.33 -0.000011 0.00 120.33 78. A(C 8,C 7,H 19) 119.50 0.000013 -0.01 119.49 79. A(C 9,C 8,H 18) 120.12 -0.000019 -0.02 120.10 80. A(C 7,C 8,C 9) 120.39 0.000027 0.02 120.41 81. A(C 7,C 8,H 18) 119.49 -0.000008 -0.01 119.49 82. A(C 4,C 9,C 8) 120.60 0.000012 -0.02 120.58 83. A(C 4,C 9,H 17) 119.09 -0.000024 0.03 119.11 84. A(C 8,C 9,H 17) 120.32 0.000012 -0.01 120.31 85. A(C 0,H 10,H 38) 103.44 0.000100 -1.36 102.08 86. A(C 1,C 11,O 13) 117.09 0.000453 0.29 117.38 87. A(C 1,C 11,O 12) 122.09 -0.000426 -0.12 121.97 88. A(O 12,C 11,O 13) 120.82 -0.000031 -0.18 120.63 89. A(C 11,O 13,H 14) 110.94 0.000107 0.27 111.21 90. A(H 38,H 20,O 39) 19.79 0.000031 -0.34 19.46 91. A(C 6,H 20,O 39) 110.07 0.000114 -1.62 108.45 92. A(C 6,H 20,H 38) 103.88 0.000089 -1.47 102.41 93. A(C 26,C 21,C 35) 118.77 0.001028 -0.22 118.55 94. A(C 22,C 21,C 35) 121.87 -0.001267 0.22 122.10 95. A(C 22,C 21,C 26) 119.29 0.000244 -0.03 119.26 96. A(C 23,C 22,C 33) 118.79 0.000867 -0.15 118.65 97. A(C 21,C 22,C 33) 120.88 -0.001088 0.15 121.03 98. A(C 21,C 22,C 23) 120.29 0.000224 -0.02 120.28 99. A(C 24,C 23,C 31) 119.43 0.000198 -0.03 119.41 100. A(C 22,C 23,C 31) 120.37 0.000004 -0.01 120.36 101. A(C 22,C 23,C 24) 120.20 -0.000202 0.04 120.23 102. A(C 25,C 24,H 37) 120.11 0.000003 0.01 120.11 103. A(C 23,C 24,H 37) 120.14 0.000000 0.02 120.15 104. A(C 23,C 24,C 25) 119.76 -0.000003 -0.02 119.73 105. A(C 26,C 25,C 29) 120.71 -0.000011 0.00 120.71 106. A(C 24,C 25,C 29) 118.82 -0.000008 0.01 118.82 107. A(C 24,C 25,C 26) 120.47 0.000019 -0.01 120.46 108. A(C 25,C 26,C 27) 118.45 0.000078 -0.05 118.40 109. A(C 21,C 26,C 27) 121.54 0.000205 0.02 121.56 110. A(C 21,C 26,C 25) 119.98 -0.000280 0.03 120.02 111. L(C 26,C 27,N 28,C 21, 2) 175.87 0.000072 -0.81 175.07 112. L(C 26,C 27,N 28,C 21, 1) 183.71 0.000081 0.07 183.78 113. L(C 25,C 29,N 30,C 24, 2) 182.21 0.000002 -0.02 182.19 114. L(C 25,C 29,N 30,C 24, 1) 178.27 -0.000013 -0.00 178.27 115. L(C 23,C 31,N 32,C 24, 2) 177.78 -0.000023 -0.88 176.91 116. L(C 23,C 31,N 32,C 24, 1) 178.98 0.000053 0.00 178.98 117. L(C 22,C 33,N 36,C 21, 2) 178.51 -0.000021 0.08 178.59 118. L(C 22,C 33,N 36,C 21, 1) 180.25 -0.000634 0.40 180.65 119. A(O 34,C 35,O 39) 122.31 0.000229 -0.08 122.23 120. A(C 21,C 35,O 39) 116.49 -0.000523 0.42 116.91 121. A(C 21,C 35,O 34) 121.20 0.000295 -0.35 120.85 122. A(C 0,H 38,C 6) 53.03 0.000003 -0.20 52.83 123. A(C 0,H 38,H 10) 22.45 -0.000006 0.36 22.81 124. A(C 0,H 38,H 20) 63.85 0.000022 -0.37 63.48 125. A(C 0,H 38,O 39) 163.65 0.000056 -0.99 162.65 126. A(C 6,H 38,H 10) 64.36 0.000016 -0.75 63.62 127. A(C 6,H 38,H 20) 22.27 0.000023 -0.21 22.05 128. A(C 6,H 38,O 39) 112.61 0.000047 -1.01 111.60 129. A(H 10,H 38,H 20) 66.27 0.000033 -1.16 65.11 130. A(H 10,H 38,O 39) 167.12 0.000007 -1.36 165.76 131. A(H 20,H 38,O 39) 105.95 0.000017 -0.85 105.10 132. A(H 20,O 39,H 38) 54.26 -0.000048 1.19 55.44 133. A(H 20,O 39,C 35) 103.01 0.000055 0.24 103.26 134. A(C 35,O 39,H 38) 111.41 0.000166 0.56 111.97 135. D(C 2,C 1,C 0,C 5) 0.15 -0.000123 0.43 0.57 136. D(C 2,C 1,C 0,H 38) 115.50 -0.000023 -0.29 115.21 137. D(C 11,C 1,C 0,H 10) 0.86 -0.000121 0.28 1.13 138. D(C 2,C 1,C 0,H 10) -178.94 -0.000098 0.61 -178.32 139. D(C 11,C 1,C 0,C 5) 179.94 -0.000145 0.09 180.03 140. D(C 3,C 2,C 1,C 0) -0.03 0.000127 -0.02 -0.05 141. D(H 15,C 2,C 1,C 0) -178.32 0.000128 0.12 -178.20 142. D(H 15,C 2,C 1,C 11) 1.90 0.000155 0.46 2.36 143. D(C 3,C 2,C 1,C 11) -179.81 0.000155 0.31 -179.50 144. D(C 4,C 3,C 2,H 15) 178.12 -0.000032 -0.45 177.66 145. D(H 16,C 3,C 2,C 1) 179.91 -0.000051 -0.15 179.76 146. D(H 16,C 3,C 2,H 15) -1.77 -0.000049 -0.28 -2.04 147. D(C 4,C 3,C 2,C 1) -0.21 -0.000034 -0.32 -0.53 148. D(C 5,C 4,C 3,C 2) 0.32 -0.000062 0.26 0.58 149. D(C 5,C 4,C 3,H 16) -179.79 -0.000045 0.08 -179.71 150. D(C 9,C 4,C 3,C 2) -179.31 -0.000078 0.34 -178.96 151. D(C 9,C 4,C 3,H 16) 0.58 -0.000061 0.17 0.75 152. D(C 6,C 5,C 0,H 10) -1.12 0.000041 -0.69 -1.81 153. D(C 0,C 5,C 4,C 9) 179.44 0.000082 0.06 179.49 154. D(C 6,C 5,C 4,C 3) 179.94 0.000029 0.16 180.09 155. D(C 6,C 5,C 4,C 9) -0.42 0.000044 0.07 -0.35 156. D(C 0,C 5,C 4,C 3) -0.21 0.000066 0.14 -0.07 157. D(C 4,C 5,C 0,H 38) -138.73 -0.000115 1.72 -137.02 158. D(C 4,C 5,C 0,H 10) 179.03 0.000002 -0.68 178.36 159. D(C 6,C 5,C 0,C 1) 179.83 0.000065 -0.50 179.33 160. D(C 4,C 5,C 0,C 1) -0.03 0.000026 -0.48 -0.51 161. D(H 38,C 6,C 5,C 0) -40.95 0.000041 -0.71 -41.66 162. D(H 20,C 6,C 5,C 0) 1.54 -0.000038 0.11 1.66 163. D(H 20,C 6,C 5,C 4) -178.61 0.000001 0.10 -178.51 164. D(C 7,C 6,C 5,C 4) 1.00 -0.000030 0.03 1.02 165. D(C 7,C 6,C 5,C 0) -178.86 -0.000068 0.05 -178.81 166. D(H 19,C 7,C 6,H 20) -1.10 -0.000003 -0.14 -1.23 167. D(H 19,C 7,C 6,C 5) 179.30 0.000029 -0.06 179.24 168. D(C 8,C 7,C 6,H 38) -114.14 -0.000121 2.37 -111.77 169. D(C 8,C 7,C 6,H 20) 178.92 -0.000031 -0.17 178.75 170. D(C 8,C 7,C 6,C 5) -0.68 0.000001 -0.10 -0.78 171. D(H 18,C 8,C 7,H 19) -0.28 0.000008 -0.01 -0.29 172. D(H 18,C 8,C 7,C 6) 179.71 0.000036 0.03 179.73 173. D(C 9,C 8,C 7,H 19) 179.78 -0.000014 0.03 179.82 174. D(C 9,C 8,C 7,C 6) -0.23 0.000014 0.07 -0.16 175. D(H 17,C 9,C 8,H 18) 0.78 0.000027 -0.03 0.75 176. D(C 4,C 9,C 8,H 18) -179.13 -0.000020 0.08 -179.05 177. D(C 4,C 9,C 8,C 7) 0.81 0.000002 0.03 0.84 178. D(H 17,C 9,C 4,C 5) 179.61 -0.000078 0.00 179.61 179. D(H 17,C 9,C 4,C 3) -0.76 -0.000061 -0.08 -0.84 180. D(H 17,C 9,C 8,C 7) -179.28 0.000049 -0.07 -179.35 181. D(C 8,C 9,C 4,C 3) 179.16 -0.000015 -0.19 178.97 182. D(C 8,C 9,C 4,C 5) -0.47 -0.000031 -0.10 -0.58 183. D(H 38,H 10,C 0,C 5) 55.72 -0.000091 3.03 58.75 184. D(H 38,H 10,C 0,C 1) -125.19 -0.000115 2.84 -122.35 185. D(O 12,C 11,C 1,C 2) -161.58 0.000189 -5.30 -166.87 186. D(O 12,C 11,C 1,C 0) 18.64 0.000214 -4.96 13.68 187. D(O 13,C 11,C 1,C 2) 19.22 0.000481 -5.40 13.83 188. D(O 13,C 11,C 1,C 0) -160.56 0.000506 -5.06 -165.62 189. D(H 14,O 13,C 11,O 12) -171.67 0.000362 -1.69 -173.36 190. D(H 14,O 13,C 11,C 1) 7.54 0.000070 -1.59 5.95 191. D(O 39,H 20,C 6,C 5) -76.03 -0.000039 1.29 -74.73 192. D(O 39,H 20,C 6,C 7) 104.37 -0.000008 1.36 105.73 193. D(O 39,H 20,C 6,H 38) -19.68 -0.000036 0.51 -19.17 194. D(H 38,H 20,C 6,C 7) 124.05 0.000028 0.86 124.90 195. D(H 38,H 20,C 6,C 5) -56.35 -0.000003 0.79 -55.56 196. D(C 23,C 22,C 21,C 35) 177.76 0.000135 -1.20 176.57 197. D(C 23,C 22,C 21,C 26) 0.69 -0.000003 -0.28 0.42 198. D(C 33,C 22,C 21,C 35) -0.14 0.000012 -1.11 -1.25 199. D(C 33,C 22,C 21,C 26) -177.21 -0.000126 -0.19 -177.40 200. D(C 31,C 23,C 22,C 33) -2.93 0.000007 -0.19 -3.12 201. D(C 31,C 23,C 22,C 21) 179.12 -0.000072 -0.12 179.00 202. D(C 24,C 23,C 22,C 33) 177.83 0.000028 -0.04 177.79 203. D(C 24,C 23,C 22,C 21) -0.12 -0.000052 0.04 -0.08 204. D(H 37,C 24,C 23,C 31) 0.56 0.000054 0.21 0.77 205. D(H 37,C 24,C 23,C 22) 179.81 0.000032 0.06 179.87 206. D(C 25,C 24,C 23,C 31) -179.15 0.000048 0.43 -178.72 207. D(C 25,C 24,C 23,C 22) 0.09 0.000026 0.28 0.37 208. D(C 29,C 25,C 24,H 37) -1.14 0.000081 -0.17 -1.31 209. D(C 29,C 25,C 24,C 23) 178.57 0.000087 -0.39 178.19 210. D(C 26,C 25,C 24,H 37) 179.63 0.000050 -0.13 179.50 211. D(C 26,C 25,C 24,C 23) -0.65 0.000056 -0.35 -1.00 212. D(C 27,C 26,C 25,C 29) 0.39 -0.000039 0.06 0.45 213. D(C 27,C 26,C 25,C 24) 179.60 -0.000008 0.03 179.63 214. D(C 21,C 26,C 25,C 29) -177.98 -0.000149 0.15 -177.83 215. D(C 21,C 26,C 25,C 24) 1.24 -0.000118 0.11 1.35 216. D(C 27,C 26,C 21,C 35) 3.28 -0.000089 1.19 4.47 217. D(C 27,C 26,C 21,C 22) -179.56 -0.000022 0.30 -179.26 218. D(C 25,C 26,C 21,C 35) -178.41 0.000022 1.10 -177.31 219. D(C 25,C 26,C 21,C 22) -1.25 0.000089 0.20 -1.04 220. D(O 39,C 35,C 21,C 26) -135.06 -0.000401 0.37 -134.69 221. D(O 39,C 35,C 21,C 22) 47.86 -0.000517 1.28 49.14 222. D(O 34,C 35,C 21,C 26) 44.83 -0.000251 0.24 45.08 223. D(O 34,C 35,C 21,C 22) -132.25 -0.000367 1.16 -131.09 224. D(C 0,H 38,H 20,O 39) 166.27 0.000044 -0.30 165.98 225. D(C 6,H 38,H 20,O 39) 110.93 0.000069 -0.47 110.47 226. D(H 10,H 38,H 20,O 39) -169.07 0.000030 0.35 -168.72 227. D(H 10,H 38,H 20,C 6) 80.00 -0.000038 0.82 80.81 228. D(C 6,H 38,H 10,C 0) -54.19 0.000041 -1.86 -56.05 229. D(H 20,H 38,H 10,C 0) -78.64 0.000022 -1.85 -80.49 230. D(O 39,H 38,H 10,C 0) -133.50 -0.000240 4.90 -128.60 231. D(H 10,H 38,C 6,C 5) 43.56 -0.000052 1.54 45.10 232. D(H 20,H 38,C 6,C 7) -99.31 0.000035 -1.32 -100.63 233. D(H 20,H 38,C 6,C 5) 133.22 -0.000012 0.35 133.57 234. D(O 39,H 38,C 6,H 20) 76.61 -0.000050 0.00 76.61 235. D(O 39,H 38,C 6,C 7) -22.70 -0.000015 -1.31 -24.01 236. D(H 10,H 38,C 6,C 7) 171.03 -0.000005 -0.13 170.90 237. D(O 39,H 38,C 6,C 5) -150.17 -0.000062 0.36 -149.82 238. D(H 10,H 38,C 0,C 1) 96.23 -0.000090 2.27 98.50 239. D(H 20,H 38,C 0,H 10) 90.83 0.000039 -2.43 88.40 240. D(O 39,H 38,H 20,C 6) -110.93 -0.000069 0.47 -110.47 241. D(H 20,H 38,C 0,C 5) -43.79 -0.000001 -0.38 -44.17 242. D(H 20,H 38,C 0,C 1) -172.94 -0.000051 -0.16 -173.10 243. D(O 39,H 38,C 0,H 10) 144.95 0.000047 -5.36 139.59 244. D(C 0,H 38,H 20,C 6) 55.34 -0.000024 0.17 55.51 245. D(O 39,H 38,C 0,C 5) 10.33 0.000007 -3.31 7.02 246. D(O 39,H 38,C 0,C 1) -118.82 -0.000043 -3.09 -121.92 247. D(H 20,O 39,H 38,C 6) -22.54 -0.000020 0.32 -22.22 248. D(H 20,O 39,H 38,H 10) 51.13 0.000253 -6.91 44.22 249. D(C 35,O 39,H 38,C 6) 68.36 -0.000087 0.67 69.03 250. D(C 35,O 39,H 38,H 10) 142.04 0.000186 -6.56 135.48 251. D(C 35,O 39,H 38,H 20) 90.91 -0.000067 0.35 91.26 252. D(H 20,O 39,C 35,O 34) -115.16 -0.000030 -0.33 -115.48 253. D(H 20,O 39,C 35,C 21) 64.73 0.000122 -0.45 64.28 254. D(H 38,O 39,C 35,O 34) -171.56 0.000001 -1.67 -173.22 255. D(H 38,O 39,C 35,C 21) 8.33 0.000154 -1.79 6.53 256. D(C 35,O 39,H 38,C 0) 41.76 -0.000092 3.35 45.10 257. D(H 38,O 39,H 20,C 6) 74.87 -0.000024 -0.22 74.65 258. D(C 35,O 39,H 20,H 38) -107.17 -0.000167 -0.52 -107.69 259. D(C 35,O 39,H 20,C 6) -32.30 -0.000191 -0.74 -33.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.152 %) Internal coordinates : 0.000 s ( 0.350 %) B/P matrices and projection : 0.009 s (38.808 %) Hessian update/contruction : 0.003 s (10.635 %) Making the step : 0.010 s (42.354 %) Converting the step to Cartesian: 0.001 s ( 3.197 %) Storing new data : 0.000 s ( 0.169 %) Checking convergence : 0.000 s ( 0.243 %) Final printing : 0.001 s ( 4.089 %) Total time : 0.024 s Time for energy+gradient : 66.727 s Time for complete geometry iter : 67.167 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.186196 1.424148 1.948316 C -2.392832 0.766159 1.900251 C -2.414210 -0.652433 1.830639 C -1.242763 -1.362548 1.810749 C 0.015249 -0.701474 1.847481 C 0.042062 0.717605 1.917974 C 1.300116 1.385978 1.952882 C 2.468308 0.672781 1.898152 C 2.440538 -0.744160 1.822376 C 1.245765 -1.414599 1.806382 H -1.203688 2.511395 2.029451 C -3.631600 1.627259 1.938248 O -3.586233 2.814955 1.764915 O -4.804694 1.014599 2.190569 H -4.672467 0.082106 2.409164 H -3.355189 -1.198367 1.761951 H -1.264850 -2.451133 1.761380 H 1.226460 -2.503339 1.758833 H 3.377522 -1.296817 1.775132 H 3.426204 1.189899 1.912823 H 1.326749 2.473273 2.031623 C 0.503706 1.275256 -1.300284 C -0.880687 1.065277 -1.312118 C -1.398668 -0.239673 -1.354729 C -0.541075 -1.331920 -1.387509 C 0.835746 -1.129232 -1.370011 C 1.363375 0.171528 -1.340454 C 2.796567 0.329881 -1.314638 N 3.948261 0.377210 -1.255655 C 1.707267 -2.277363 -1.364771 N 2.377153 -3.217506 -1.337818 C -2.822824 -0.458794 -1.344698 N -3.960156 -0.654828 -1.305199 C -1.800854 2.175200 -1.327726 O 1.983545 2.939329 -2.101310 C 1.109657 2.667785 -1.331446 N -2.547785 3.055461 -1.353759 H -0.943357 -2.341136 -1.418337 H -0.005362 3.157783 0.160945 O 0.622432 3.561083 -0.458742 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.241586 2.691249 3.681783 1 C 6.0000 0 12.011 -4.521797 1.447830 3.590953 2 C 6.0000 0 12.011 -4.562196 -1.232920 3.459407 3 C 6.0000 0 12.011 -2.348481 -2.574842 3.421819 4 C 6.0000 0 12.011 0.028817 -1.325594 3.491233 5 C 6.0000 0 12.011 0.079485 1.356076 3.624446 6 C 6.0000 0 12.011 2.456863 2.619118 3.690413 7 C 6.0000 0 12.011 4.664426 1.271372 3.586987 8 C 6.0000 0 12.011 4.611949 -1.406259 3.443792 9 C 6.0000 0 12.011 2.354156 -2.673204 3.413567 10 H 1.0000 0 1.008 -2.274641 4.745848 3.835107 11 C 6.0000 0 12.011 -6.862729 3.075074 3.662759 12 O 8.0000 0 15.999 -6.776998 5.319494 3.335206 13 O 8.0000 0 15.999 -9.079557 1.917314 4.139576 14 H 1.0000 0 1.008 -8.829684 0.155158 4.552660 15 H 1.0000 0 1.008 -6.340388 -2.264585 3.329605 16 H 1.0000 0 1.008 -2.390221 -4.631969 3.328527 17 H 1.0000 0 1.008 2.317674 -4.730626 3.323713 18 H 1.0000 0 1.008 6.382592 -2.450628 3.354514 19 H 1.0000 0 1.008 6.474587 2.248583 3.614711 20 H 1.0000 0 1.008 2.507192 4.673808 3.839211 21 C 6.0000 0 12.011 0.951867 2.409884 -2.457181 22 C 6.0000 0 12.011 -1.664257 2.013082 -2.479544 23 C 6.0000 0 12.011 -2.643099 -0.452916 -2.560067 24 C 6.0000 0 12.011 -1.022483 -2.516964 -2.622013 25 C 6.0000 0 12.011 1.579332 -2.133939 -2.588946 26 C 6.0000 0 12.011 2.576405 0.324141 -2.533092 27 C 6.0000 0 12.011 5.284745 0.623385 -2.484306 28 N 7.0000 0 14.007 7.461131 0.712823 -2.372845 29 C 6.0000 0 12.011 3.226268 -4.303592 -2.579044 30 N 7.0000 0 14.007 4.492169 -6.080206 -2.528110 31 C 6.0000 0 12.011 -5.334364 -0.866995 -2.541112 32 N 7.0000 0 14.007 -7.483610 -1.237446 -2.466468 33 C 6.0000 0 12.011 -3.403122 4.110533 -2.509038 34 O 8.0000 0 15.999 3.748357 5.554526 -3.970901 35 C 6.0000 0 12.011 2.096948 5.041383 -2.516068 36 N 7.0000 0 14.007 -4.814616 5.773985 -2.558233 37 H 1.0000 0 1.008 -1.782686 -4.424105 -2.680269 38 H 1.0000 0 1.008 -0.010133 5.967345 0.304143 39 O 8.0000 0 15.999 1.176226 6.729471 -0.866896 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375219630426 0.00000000 0.00000000 C 2 1 0 1.420459433859 119.52151231 0.00000000 C 3 2 1 1.370017460533 120.36362287 359.96948839 C 4 3 2 1.421605091593 121.01462646 359.46009267 C 1 2 3 1.417300615538 121.40701609 0.56788136 C 6 1 2 1.425006010019 122.05569148 179.32800505 C 7 6 1 1.369787266179 120.51245713 181.16009766 C 8 7 6 1.419237716691 120.34899378 359.22479117 C 9 8 7 1.370118817645 120.41258874 359.84135197 H 1 2 3 1.090410523827 117.74896781 181.67419674 C 2 1 3 1.509133754408 116.50881692 179.48110935 O 12 2 1 1.201134429309 121.97652023 13.67319615 O 12 2 1 1.347282048691 117.38497384 194.37599017 H 14 12 2 0.966856015358 111.21320887 5.94782800 H 3 2 1 1.090046802609 121.08149753 181.81474957 H 4 3 2 1.089927679047 120.06724682 179.74998170 H 10 9 8 1.089949242886 120.31415888 180.65112933 H 9 8 7 1.088852725835 119.48634980 179.73514738 H 8 7 6 1.088664330690 120.16773862 179.24401867 H 7 6 1 1.090467747300 119.40616840 1.63485596 C 6 1 2 3.298678490270 93.31886228 99.41686130 C 22 6 1 1.400277017328 81.05616560 321.59862573 C 23 22 6 1.404640030751 120.27492559 276.77809916 C 24 23 22 1.389080489922 120.23524558 359.90195069 C 25 24 23 1.391770549984 119.73179533 0.37829946 C 22 6 1 1.399592258555 88.89099433 201.73630899 C 27 22 6 1.442144841888 121.55446359 259.83878062 N 28 27 22 1.154174078580 175.61591214 151.64736322 C 26 25 24 1.441450845104 118.82700264 178.18970395 N 30 26 25 1.154705008745 177.93413564 326.14760330 C 24 23 22 1.440949617830 120.36653827 178.97271026 N 32 24 23 1.154778507659 178.12819599 238.78457508 C 23 22 6 1.441832378286 121.03822827 98.94082230 O 22 6 1 2.366580686330 122.45270187 101.47218187 C 35 22 6 1.195871259974 33.43531261 313.64952045 N 34 23 22 1.154747821892 179.06146197 134.49632512 H 25 24 23 1.086875040592 120.15134057 179.87021138 H 36 35 22 1.926291010717 149.76763942 173.57002852 O 39 36 35 0.969942440052 40.19373094 11.23979646 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598788475497 0.00000000 0.00000000 C 2 1 0 2.684279314338 119.52151231 0.00000000 C 3 2 1 2.588957799097 120.36362287 359.96948839 C 4 3 2 2.686444293699 121.01462646 359.46009267 C 1 2 3 2.678310012805 121.40701609 0.56788136 C 6 1 2 2.692871098128 122.05569148 179.32800505 C 7 6 1 2.588522794810 120.51245713 181.16009766 C 8 7 6 2.681970603478 120.34899378 359.22479117 C 9 8 7 2.589149336282 120.41258874 359.84135197 H 1 2 3 2.060577263579 117.74896781 181.67419674 C 2 1 3 2.851849495287 116.50881692 179.48110935 O 12 2 1 2.269815121418 121.97652023 13.67319615 O 12 2 1 2.545994097175 117.38497384 194.37599017 H 14 12 2 1.827093079961 111.21320887 5.94782800 H 3 2 1 2.059889930088 121.08149753 181.81474957 H 4 3 2 2.059664819179 120.06724682 179.74998170 H 10 9 8 2.059705568928 120.31415888 180.65112933 H 9 8 7 2.057633452003 119.48634980 179.73514738 H 8 7 6 2.057277436773 120.16773862 179.24401867 H 7 6 1 2.060685400272 119.40616840 1.63485596 C 6 1 2 6.233598950468 93.31886228 99.41686130 C 22 6 1 2.646140074373 81.05616560 321.59862573 C 23 22 6 2.654384974861 120.27492559 276.77809916 C 24 23 22 2.624981703926 120.23524558 359.90195069 C 25 24 23 2.630065180727 119.73179533 0.37829946 C 22 6 1 2.644846067825 88.89099433 201.73630899 C 27 22 6 2.725258796615 121.55446359 259.83878062 N 28 27 22 2.181072919387 175.61591214 151.64736322 C 26 25 24 2.723947332756 118.82700264 178.18970395 N 30 26 25 2.182076231994 177.93413564 326.14760330 C 24 23 22 2.723000150477 120.36653827 178.97271026 N 32 24 23 2.182215124813 178.12819599 238.78457508 C 23 22 6 2.724668325982 121.03822827 98.94082230 O 22 6 1 4.472189370991 122.45270187 101.47218187 C 35 22 6 2.259869172778 33.43531261 313.64952045 N 34 23 22 2.182157137118 179.06146197 134.49632512 H 25 24 23 2.053896168513 120.15134057 179.87021138 H 36 35 22 3.640162464490 149.76763942 173.57002852 O 39 36 35 1.832925577366 40.19373094 11.23979646 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18198 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 47829 la=0 lb=0: 4868 shell pairs la=1 lb=0: 6545 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2471 shell pairs la=2 lb=1: 1743 shell pairs la=2 lb=2: 338 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.02 MB left = 4066.98 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2829.987155549394 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.276e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209887 Total number of batches ... 3298 Average number of points per batch ... 63 Average number of grid points per atom ... 5247 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26515 Total number of batches ... 227 Average number of points per batch ... 116 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59250 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129958 Total number of batches ... 1036 Average number of points per batch ... 125 Average number of grid points per atom ... 3249 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2899533010363484 0.00e+00 1.07e-03 1.23e-02 6.84e-02 0.700 4.0 2 -1364.2945746711761785 -4.62e-03 9.40e-04 1.11e-02 5.63e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.2983958360568977 -3.82e-03 8.54e-04 1.09e-02 4.49e-02 0.700 2.0 4 -1364.3014078968230933 -3.01e-03 2.27e-03 2.99e-02 3.37e-02 0.000 2.0 5 -1364.3101463973657701 -8.74e-03 2.86e-04 3.15e-03 3.65e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -1364.3102234423272421 -7.70e-05 1.60e-04 1.77e-03 1.52e-03 1.9 *** Restarting incremental Fock matrix formation *** 7 -1364.3102414584213875 -1.80e-05 7.80e-05 6.11e-04 2.12e-04 4.0 8 -1364.3102453634587619 -3.91e-06 7.69e-05 7.40e-04 9.80e-05 3.1 9 -1364.3102465072729501 -1.14e-06 2.25e-05 2.51e-04 5.36e-05 2.9 10 -1364.3102467614266970 -2.54e-07 7.29e-06 6.59e-05 1.21e-05 3.5 11 -1364.3102467680032532 -6.58e-09 3.56e-06 3.45e-05 1.20e-05 2.6 12 -1364.3102467811054339 -1.31e-08 1.84e-06 2.03e-05 3.38e-06 2.2 13 -1364.3102467819358026 -8.30e-10 8.04e-07 7.41e-06 3.35e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.682 sec) Old exchange energy : -55.874742582 Eh New exchange energy : -55.874796082 Eh Exchange energy change after final integration : -0.000053500 Eh Total energy after final integration : -1364.310300283 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31030028263012 Eh -37124.77066 eV Components: Nuclear Repulsion : 2829.98715554939417 Eh 77007.86551 eV Electronic Energy : -4194.29740233167649 Eh -114132.63471 eV One Electron Energy: -7475.01471415309425 Eh -203405.49131 eV Two Electron Energy: 3280.71731182141730 Eh 89272.85660 eV Virial components: Potential Energy : -2721.73516411966284 Eh -74062.17906 eV Kinetic Energy : 1357.42486383703294 Eh 36937.40841 eV Virial Ratio : 2.00507242546459 DFT components: N(Alpha) : 100.999636517348 electrons N(Beta) : 100.999636517348 electrons N(Total) : 201.999273034696 electrons E(X) : -120.657605109004 Eh E(C) : -8.582829288071 Eh E(XC) : -129.240434397075 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3037e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 7.4126e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 8.0428e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.5217e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 3.3545e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 5.1509e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 43.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 63.6 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6088, 0.9890, 0.1640) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 34.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.109640998 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.419941280182 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.2 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000196958 0.000663931 0.001272392 2 C : -0.000627936 0.000192712 0.001012056 3 C : -0.000570909 -0.000808028 0.000933837 4 C : -0.000512371 -0.001102033 0.001009900 5 C : 0.000003871 -0.000702910 0.001321418 6 C : 0.000149390 0.000394189 0.001441077 7 C : 0.000688158 0.000737715 0.001276168 8 C : 0.000952207 0.000301756 0.001040612 9 C : 0.000914091 -0.000404357 0.001050385 10 C : 0.000558732 -0.000937316 0.001154886 11 H : -0.000060682 0.000285122 0.000230891 12 C : -0.000828872 0.000498638 0.000482176 13 O : -0.000483760 0.000647392 0.000345442 14 O : -0.000731093 0.000008581 0.000304080 15 H : -0.000224345 0.000059894 0.000057360 16 H : -0.000183863 -0.000250750 0.000114814 17 H : -0.000122647 -0.000304305 0.000131624 18 H : 0.000100551 -0.000289262 0.000186816 19 H : 0.000232583 -0.000125559 0.000131893 20 H : 0.000221544 0.000116495 0.000130597 21 H : 0.000162723 0.000244902 0.000217423 22 C : 0.000221209 0.000618122 -0.001199307 23 C : -0.000442777 0.000320640 -0.001298720 24 C : -0.000561465 -0.000427154 -0.001300785 25 C : -0.000309857 -0.000896365 -0.001137941 26 C : 0.000140529 -0.000768439 -0.001162791 27 C : 0.000530120 -0.000112829 -0.001270362 28 C : 0.001220407 0.000089171 -0.000803279 29 N : 0.001233913 0.000101193 -0.000408726 30 C : 0.000372310 -0.001097822 -0.000672294 31 N : 0.000414662 -0.000967523 -0.000276358 32 C : -0.000976756 -0.000528125 -0.000931958 33 N : -0.000989615 -0.000469182 -0.000592949 34 C : -0.000701167 0.000903728 -0.000927655 35 O : 0.000352073 0.000751163 -0.000507662 36 C : 0.000404930 0.001099879 -0.000516450 37 N : -0.000648958 0.000910400 -0.000630939 38 H : -0.000104301 -0.000293833 -0.000162960 39 H : 0.000155053 0.000463877 -0.000105317 40 O : 0.000249275 0.001076291 0.000060605 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0074675133 RMS gradient ... 0.0006816876 MAX gradient ... 0.0014410773 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000263328 0.000497766 0.000020041 2 C : -0.000157948 -0.000146665 0.000261789 3 C : 0.000329028 -0.000223868 -0.000115530 4 C : -0.000217886 -0.000062508 -0.000000883 5 C : 0.000031473 0.000053520 -0.000028615 6 C : -0.000259228 0.000290168 -0.000008394 7 C : -0.000520012 0.000019480 -0.000079843 8 C : 0.000036019 -0.000025710 -0.000064912 9 C : -0.000043505 -0.000026228 0.000047436 10 C : -0.000077123 0.000028132 -0.000024210 11 H : -0.000256856 -0.000639873 -0.000350732 12 C : 0.000164246 -0.000060303 -0.000235744 13 O : -0.000110514 -0.000011346 0.000116557 14 O : -0.000121379 0.000033331 0.000083990 15 H : -0.000053127 0.000278216 0.000320561 16 H : 0.000162178 -0.000139784 -0.000071016 17 H : 0.000006303 0.000005149 -0.000025767 18 H : -0.000001338 0.000000185 0.000012706 19 H : -0.000011653 -0.000003721 -0.000009538 20 H : -0.000009198 0.000011036 0.000002737 21 H : -0.000032235 0.000319284 -0.000436490 22 C : -0.000017184 -0.000008813 0.000021353 23 C : -0.000031090 -0.000009086 0.000188130 24 C : -0.000017755 -0.000026931 0.000112231 25 C : 0.000062850 0.000041770 0.000052828 26 C : -0.000072403 -0.000055523 -0.000040484 27 C : -0.000015767 0.000112079 -0.000038673 28 C : 0.000017752 0.000062870 0.000025114 29 N : 0.000102524 -0.000079377 -0.000002609 30 C : -0.000002112 0.000032292 0.000045856 31 N : -0.000011726 -0.000036429 -0.000025394 32 C : 0.000052049 -0.000029732 -0.000033784 33 N : -0.000057848 0.000093312 -0.000210956 34 C : 0.000031884 -0.000112451 -0.000055380 35 O : 0.000130410 -0.000120857 0.000076682 36 C : -0.000114875 0.000263209 -0.000071618 37 N : 0.000044484 0.000036597 -0.000150622 38 H : 0.000001687 -0.000008123 -0.000003787 39 H : 0.001609776 -0.000787953 0.001679368 40 O : -0.000833230 0.000436887 -0.000982398 Difference to translation invariance: : 0.0000000001 0.0000000002 -0.0000000001 Difference to rotation invariance: : -0.0002608849 0.0000142544 0.0000134569 Norm of the Cartesian gradient ... 0.0032545401 RMS gradient ... 0.0002970975 MAX gradient ... 0.0016793684 ------- TIMINGS ------- Total SCF gradient time .... 16.741 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.125 sec ( 0.7%) RI-J Coulomb gradient .... 0.949 sec ( 5.7%) COSX gradient .... 14.215 sec ( 84.9%) XC gradient .... 1.405 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.4 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.419941280 Eh Current gradient norm .... 0.003254540 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.743132845 Lowest eigenvalues of augmented Hessian: -0.000718963 -0.000155008 0.000181043 0.000840792 0.001478859 Length of the computed step .... 0.900436466 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001289 iter: 5 x= -0.000932 g= 990.611751 f(x)= 0.001598 The output lambda is .... -0.000932 (8 iterations) The final length of the internal step .... 0.675000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0419424592 Transforming coordinates: Iter 0: RMS(Cart)= 0.1316193462 RMS(Int)= 0.0403760323 Iter 5: RMS(Cart)= 0.0000245205 RMS(Int)= 0.0000143715 Iter 10: RMS(Cart)= 0.0000006933 RMS(Int)= 0.0000003338 done Storing new coordinates .... done The predicted energy change is .... -0.000507643 Previously predicted energy change .... -0.000416200 Actually observed energy change .... -0.000449503 Ratio of predicted to observed change .... 1.080017062 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004495027 0.0000050000 NO RMS gradient 0.0001351202 0.0001000000 NO MAX gradient 0.0005904851 0.0003000000 NO RMS step 0.0419424592 0.0020000000 NO MAX step 0.2040501685 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1080 Max(Angles) 3.91 Max(Dihed) 9.98 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3752 0.000177 0.0004 1.3757 2. B(C 2,C 1) 1.4205 0.000291 -0.0004 1.4201 3. B(C 3,C 2) 1.3700 -0.000260 0.0002 1.3702 4. B(C 4,C 3) 1.4216 -0.000003 -0.0004 1.4212 5. B(C 5,C 4) 1.4211 0.000042 -0.0002 1.4209 6. B(C 5,C 0) 1.4173 -0.000343 -0.0004 1.4169 7. B(C 6,C 5) 1.4250 -0.000043 0.0001 1.4251 8. B(C 7,C 6) 1.3698 0.000028 -0.0002 1.3696 9. B(C 8,C 7) 1.4192 0.000026 0.0002 1.4195 10. B(C 9,C 8) 1.3701 -0.000032 0.0001 1.3702 11. B(C 9,C 4) 1.4228 -0.000120 0.0001 1.4229 12. B(H 10,C 0) 1.0904 -0.000590 0.0004 1.0908 13. B(C 11,C 1) 1.5091 0.000242 0.0019 1.5110 14. B(O 12,C 11) 1.2011 -0.000033 0.0006 1.2017 15. B(O 13,C 11) 1.3473 0.000087 -0.0020 1.3453 16. B(H 14,O 13) 0.9669 -0.000202 -0.0007 0.9661 17. B(H 15,C 2) 1.0900 -0.000032 -0.0001 1.0900 18. B(H 16,C 3) 1.0899 -0.000003 -0.0000 1.0899 19. B(H 17,C 9) 1.0899 0.000004 0.0001 1.0900 20. B(H 18,C 8) 1.0889 -0.000007 0.0001 1.0889 21. B(H 19,C 7) 1.0887 -0.000003 -0.0000 1.0886 22. B(H 20,C 6) 1.0905 0.000144 -0.0003 1.0901 23. B(C 22,C 21) 1.4003 -0.000080 -0.0002 1.4001 24. B(C 23,C 22) 1.4046 -0.000066 0.0001 1.4047 25. B(C 24,C 23) 1.3891 -0.000031 0.0001 1.3892 26. B(C 25,C 24) 1.3918 -0.000045 -0.0003 1.3915 27. B(C 26,C 25) 1.4040 0.000072 0.0001 1.4042 28. B(C 26,C 21) 1.3996 0.000027 -0.0000 1.3996 29. B(C 27,C 26) 1.4421 0.000119 0.0000 1.4421 30. B(N 28,C 27) 1.1542 0.000099 0.0000 1.1542 31. B(C 29,C 25) 1.4415 -0.000003 0.0000 1.4415 32. B(C 29,H 17) 3.1685 -0.000105 0.0100 3.1785 33. B(N 30,C 29) 1.1547 0.000021 -0.0000 1.1547 34. B(C 31,C 23) 1.4409 -0.000043 0.0002 1.4411 35. B(N 32,H 15) 3.1731 0.000238 -0.1080 3.0652 36. B(N 32,C 31) 1.1548 0.000004 0.0000 1.1548 37. B(C 33,C 22) 1.4418 -0.000104 -0.0001 1.4417 38. B(C 35,O 34) 1.1959 0.000018 0.0004 1.1963 39. B(C 35,C 21) 1.5190 -0.000055 0.0003 1.5192 40. B(N 36,C 33) 1.1547 0.000003 0.0001 1.1549 41. B(H 37,C 24) 1.0869 0.000006 0.0001 1.0869 42. B(H 38,C 0) 2.7558 0.000008 -0.0694 2.6865 43. B(H 38,C 6) 2.8381 -0.000351 0.0684 2.9064 44. B(H 38,H 10) 2.3120 0.000107 -0.0475 2.2644 45. B(H 38,H 20) 2.3964 -0.000411 0.1038 2.5001 46. B(O 39,H 20) 2.8074 -0.000013 0.0647 2.8720 47. B(O 39,H 38) 0.9699 0.000355 0.0000 0.9700 48. B(O 39,C 35) 1.3405 -0.000042 -0.0014 1.3391 49. A(C 1,C 0,H 38) 130.87 0.000121 -3.91 126.95 50. A(C 5,C 0,H 10) 120.83 0.000023 0.10 120.93 51. A(C 5,C 0,H 38) 85.89 -0.000037 2.19 88.09 52. A(C 1,C 0,H 10) 117.75 -0.000025 -0.29 117.46 53. A(H 10,C 0,H 38) 55.10 -0.000012 0.91 56.01 54. A(C 1,C 0,C 5) 121.41 0.000001 0.19 121.60 55. A(C 0,C 1,C 2) 119.52 -0.000052 -0.25 119.28 56. A(C 0,C 1,C 11) 116.51 -0.000523 -0.50 116.01 57. A(C 2,C 1,C 11) 123.97 0.000574 0.74 124.71 58. A(C 3,C 2,H 15) 118.53 -0.000158 -0.61 117.92 59. A(C 1,C 2,C 3) 120.36 0.000001 0.11 120.47 60. A(C 1,C 2,H 15) 121.08 0.000156 0.50 121.58 61. A(C 2,C 3,C 4) 121.01 -0.000060 0.05 121.07 62. A(C 4,C 3,H 16) 118.92 0.000024 0.04 118.95 63. A(C 2,C 3,H 16) 120.07 0.000036 -0.09 119.98 64. A(C 5,C 4,C 9) 119.05 0.000022 -0.02 119.03 65. A(C 3,C 4,C 9) 122.11 -0.000139 0.11 122.22 66. A(C 3,C 4,C 5) 118.84 0.000118 -0.08 118.75 67. A(C 0,C 5,C 4) 118.85 -0.000007 -0.02 118.83 68. A(C 0,C 5,C 6) 122.06 0.000021 -0.04 122.02 69. A(C 4,C 5,C 6) 119.09 -0.000013 0.06 119.16 70. A(C 5,C 6,H 20) 119.41 -0.000006 -0.19 119.21 71. A(C 7,C 6,H 20) 120.08 0.000005 0.24 120.32 72. A(H 20,C 6,H 38) 55.55 -0.000027 2.18 57.73 73. A(C 7,C 6,H 38) 133.80 -0.000007 1.70 135.50 74. A(C 5,C 6,H 38) 82.60 0.000040 -3.12 79.48 75. A(C 5,C 6,C 7) 120.51 0.000001 -0.04 120.47 76. A(C 6,C 7,H 19) 120.17 0.000000 0.02 120.19 77. A(C 6,C 7,C 8) 120.35 -0.000028 -0.00 120.35 78. A(C 8,C 7,H 19) 119.48 0.000028 -0.02 119.47 79. A(C 9,C 8,H 18) 120.10 -0.000016 -0.03 120.07 80. A(C 7,C 8,C 9) 120.41 0.000010 0.03 120.44 81. A(C 7,C 8,H 18) 119.49 0.000006 -0.00 119.48 82. A(C 4,C 9,C 8) 120.57 0.000009 -0.02 120.54 83. A(C 4,C 9,H 17) 119.12 -0.000024 0.03 119.14 84. A(C 8,C 9,H 17) 120.31 0.000015 -0.00 120.31 85. A(C 0,H 10,H 38) 102.14 0.000146 -1.66 100.48 86. A(C 1,C 11,O 13) 117.38 0.000547 0.57 117.95 87. A(C 1,C 11,O 12) 121.98 -0.000132 -0.34 121.64 88. A(O 12,C 11,O 13) 120.63 -0.000419 -0.23 120.41 89. A(C 11,O 13,H 14) 111.21 0.000105 0.49 111.70 90. A(H 38,H 20,O 39) 19.50 0.000059 -0.23 19.28 91. A(C 6,H 20,O 39) 108.43 0.000025 -1.52 106.91 92. A(C 6,H 20,H 38) 102.41 -0.000030 -1.77 100.63 93. A(C 26,C 21,C 35) 118.51 0.000028 -0.23 118.28 94. A(C 22,C 21,C 35) 122.12 -0.000034 0.21 122.33 95. A(C 22,C 21,C 26) 119.26 0.000005 -0.03 119.23 96. A(C 23,C 22,C 33) 118.65 0.000042 -0.13 118.52 97. A(C 21,C 22,C 33) 121.04 -0.000105 0.15 121.19 98. A(C 21,C 22,C 23) 120.27 0.000058 -0.02 120.26 99. A(C 24,C 23,C 31) 119.39 0.000098 0.00 119.39 100. A(C 22,C 23,C 31) 120.37 -0.000075 -0.05 120.31 101. A(C 22,C 23,C 24) 120.24 -0.000022 0.05 120.28 102. A(C 25,C 24,H 37) 120.11 -0.000006 0.01 120.12 103. A(C 23,C 24,H 37) 120.15 0.000002 0.03 120.18 104. A(C 23,C 24,C 25) 119.73 0.000005 -0.04 119.69 105. A(C 26,C 25,C 29) 120.71 0.000016 -0.03 120.68 106. A(C 24,C 25,C 29) 118.83 -0.000042 0.04 118.86 107. A(C 24,C 25,C 26) 120.46 0.000026 -0.01 120.45 108. A(C 25,C 26,C 27) 118.40 -0.000094 -0.03 118.36 109. A(C 21,C 26,C 27) 121.55 0.000165 -0.01 121.54 110. A(C 21,C 26,C 25) 120.03 -0.000071 0.04 120.07 111. L(C 26,C 27,N 28,C 21, 2) 175.07 -0.000001 -0.30 174.76 112. L(C 26,C 27,N 28,C 21, 1) 183.78 0.000181 -0.02 183.76 113. L(C 25,C 29,N 30,C 24, 2) 182.19 -0.000016 0.22 182.41 114. L(C 25,C 29,N 30,C 24, 1) 178.27 -0.000065 0.08 178.34 115. L(C 23,C 31,N 32,C 24, 2) 176.90 -0.000011 -0.41 176.49 116. L(C 23,C 31,N 32,C 24, 1) 178.97 0.000119 0.05 179.01 117. L(C 22,C 33,N 36,C 21, 2) 178.59 -0.000077 0.14 178.73 118. L(C 22,C 33,N 36,C 21, 1) 180.65 -0.000134 0.47 181.12 119. A(O 34,C 35,O 39) 122.24 0.000121 -0.13 122.10 120. A(C 21,C 35,O 39) 116.91 -0.000065 0.53 117.44 121. A(C 21,C 35,O 34) 120.86 -0.000057 -0.40 120.46 122. A(C 0,H 38,C 6) 52.76 -0.000031 -0.02 52.74 123. A(C 0,H 38,H 10) 22.76 -0.000134 0.75 23.51 124. A(C 0,H 38,H 20) 63.40 0.000002 -0.03 63.37 125. A(C 0,H 38,O 39) 162.42 0.000139 -1.49 160.93 126. A(C 6,H 38,H 10) 63.49 -0.000085 -0.66 62.82 127. A(C 6,H 38,H 20) 22.04 0.000058 -0.41 21.63 128. A(C 6,H 38,O 39) 111.42 0.000163 -2.10 109.32 129. A(H 10,H 38,H 20) 65.00 -0.000021 -0.98 64.02 130. A(H 10,H 38,O 39) 165.48 0.000111 -3.11 162.37 131. A(H 20,H 38,O 39) 104.93 0.000115 -2.41 102.52 132. A(H 20,O 39,H 38) 55.56 -0.000174 2.64 58.20 133. A(H 20,O 39,C 35) 103.19 0.000002 -0.72 102.46 134. A(C 35,O 39,H 38) 111.97 0.000061 0.69 112.66 135. D(C 2,C 1,C 0,C 5) 0.57 -0.000170 0.96 1.53 136. D(C 2,C 1,C 0,H 38) 115.23 -0.000102 0.76 115.99 137. D(C 11,C 1,C 0,H 10) 1.16 -0.000137 0.54 1.69 138. D(C 2,C 1,C 0,H 10) -178.33 -0.000112 1.07 -177.25 139. D(C 11,C 1,C 0,C 5) -179.95 -0.000194 0.43 -179.53 140. D(C 3,C 2,C 1,C 0) -0.03 0.000136 -0.33 -0.36 141. D(H 15,C 2,C 1,C 0) -178.19 0.000189 -0.56 -178.75 142. D(H 15,C 2,C 1,C 11) 2.37 0.000222 0.01 2.38 143. D(C 3,C 2,C 1,C 11) -179.47 0.000169 0.24 -179.23 144. D(C 4,C 3,C 2,H 15) 177.66 -0.000048 -0.18 177.48 145. D(H 16,C 3,C 2,C 1) 179.75 -0.000027 -0.30 179.45 146. D(H 16,C 3,C 2,H 15) -2.05 -0.000073 -0.05 -2.10 147. D(C 4,C 3,C 2,C 1) -0.54 -0.000002 -0.43 -0.97 148. D(C 5,C 4,C 3,C 2) 0.57 -0.000095 0.55 1.12 149. D(C 5,C 4,C 3,H 16) -179.72 -0.000070 0.42 -179.29 150. D(C 9,C 4,C 3,C 2) -178.98 -0.000107 0.54 -178.43 151. D(C 9,C 4,C 3,H 16) 0.74 -0.000082 0.41 1.15 152. D(C 6,C 5,C 0,H 10) -1.81 0.000061 -1.00 -2.81 153. D(C 0,C 5,C 4,C 9) 179.52 0.000073 0.08 179.60 154. D(C 6,C 5,C 4,C 3) -179.90 0.000014 0.12 -179.78 155. D(C 6,C 5,C 4,C 9) -0.34 0.000025 0.13 -0.21 156. D(C 0,C 5,C 4,C 3) -0.04 0.000062 0.07 0.03 157. D(C 4,C 5,C 0,H 38) -136.97 -0.000055 2.34 -134.63 158. D(C 4,C 5,C 0,H 10) 178.33 0.000012 -0.94 177.39 159. D(C 6,C 5,C 0,C 1) 179.33 0.000121 -0.88 178.45 160. D(C 4,C 5,C 0,C 1) -0.53 0.000071 -0.82 -1.35 161. D(H 38,C 6,C 5,C 0) -41.65 -0.000047 -0.25 -41.90 162. D(H 20,C 6,C 5,C 0) 1.63 -0.000041 -0.03 1.61 163. D(H 20,C 6,C 5,C 4) -178.51 0.000008 -0.08 -178.59 164. D(C 7,C 6,C 5,C 4) 1.01 -0.000018 -0.05 0.97 165. D(C 7,C 6,C 5,C 0) -178.84 -0.000068 0.01 -178.83 166. D(H 19,C 7,C 6,H 20) -1.23 -0.000012 -0.03 -1.26 167. D(H 19,C 7,C 6,C 5) 179.24 0.000015 -0.07 179.18 168. D(C 8,C 7,C 6,H 38) -111.76 -0.000062 3.57 -108.18 169. D(C 8,C 7,C 6,H 20) 178.75 -0.000026 -0.02 178.73 170. D(C 8,C 7,C 6,C 5) -0.78 0.000001 -0.05 -0.83 171. D(H 18,C 8,C 7,H 19) -0.28 0.000001 0.06 -0.22 172. D(H 18,C 8,C 7,C 6) 179.74 0.000015 0.05 179.78 173. D(C 9,C 8,C 7,H 19) 179.82 -0.000004 0.08 179.90 174. D(C 9,C 8,C 7,C 6) -0.16 0.000010 0.07 -0.09 175. D(H 17,C 9,C 8,H 18) 0.76 0.000042 -0.04 0.72 176. D(C 4,C 9,C 8,H 18) -179.05 -0.000008 0.04 -179.02 177. D(C 4,C 9,C 8,C 7) 0.84 -0.000003 0.02 0.86 178. D(H 17,C 9,C 4,C 5) 179.61 -0.000064 -0.04 179.57 179. D(H 17,C 9,C 4,C 3) -0.85 -0.000051 -0.03 -0.88 180. D(H 17,C 9,C 8,C 7) -179.35 0.000047 -0.06 -179.41 181. D(C 8,C 9,C 4,C 3) 178.97 -0.000002 -0.11 178.86 182. D(C 8,C 9,C 4,C 5) -0.58 -0.000015 -0.12 -0.70 183. D(H 38,H 10,C 0,C 5) 58.80 -0.000102 4.70 63.49 184. D(H 38,H 10,C 0,C 1) -122.30 -0.000159 4.59 -117.72 185. D(O 12,C 11,C 1,C 2) -166.87 0.000129 -9.31 -176.18 186. D(O 12,C 11,C 1,C 0) 13.67 0.000158 -8.75 4.92 187. D(O 13,C 11,C 1,C 2) 13.83 0.000468 -9.48 4.35 188. D(O 13,C 11,C 1,C 0) -165.62 0.000497 -8.93 -174.55 189. D(H 14,O 13,C 11,O 12) -173.36 0.000482 -3.64 -177.00 190. D(H 14,O 13,C 11,C 1) 5.95 0.000150 -3.46 2.48 191. D(O 39,H 20,C 6,C 5) -74.80 -0.000089 3.05 -71.75 192. D(O 39,H 20,C 6,C 7) 105.67 -0.000063 3.01 108.68 193. D(O 39,H 20,C 6,H 38) -19.26 -0.000045 0.50 -18.76 194. D(H 38,H 20,C 6,C 7) 124.93 -0.000017 2.51 127.44 195. D(H 38,H 20,C 6,C 5) -55.54 -0.000044 2.54 -53.00 196. D(C 23,C 22,C 21,C 35) 176.58 0.000050 -1.21 175.37 197. D(C 23,C 22,C 21,C 26) 0.43 0.000062 -0.35 0.07 198. D(C 33,C 22,C 21,C 35) -1.26 0.000206 -1.28 -2.54 199. D(C 33,C 22,C 21,C 26) -177.41 0.000218 -0.43 -177.84 200. D(C 31,C 23,C 22,C 33) -3.14 -0.000130 0.03 -3.10 201. D(C 31,C 23,C 22,C 21) 178.97 0.000026 -0.05 178.92 202. D(C 24,C 23,C 22,C 33) 177.79 -0.000209 0.23 178.02 203. D(C 24,C 23,C 22,C 21) -0.10 -0.000054 0.15 0.05 204. D(H 37,C 24,C 23,C 31) 0.79 -0.000022 0.17 0.96 205. D(H 37,C 24,C 23,C 22) 179.87 0.000055 -0.03 179.84 206. D(C 25,C 24,C 23,C 31) -178.70 -0.000087 0.41 -178.29 207. D(C 25,C 24,C 23,C 22) 0.38 -0.000010 0.22 0.60 208. D(C 29,C 25,C 24,H 37) -1.30 0.000026 -0.09 -1.39 209. D(C 29,C 25,C 24,C 23) 178.19 0.000091 -0.34 177.85 210. D(C 26,C 25,C 24,H 37) 179.51 -0.000001 -0.13 179.39 211. D(C 26,C 25,C 24,C 23) -0.99 0.000064 -0.38 -1.37 212. D(C 27,C 26,C 25,C 29) 0.44 -0.000058 0.14 0.58 213. D(C 27,C 26,C 25,C 24) 179.61 -0.000031 0.18 179.79 214. D(C 21,C 26,C 25,C 29) -177.84 -0.000083 0.13 -177.71 215. D(C 21,C 26,C 25,C 24) 1.33 -0.000056 0.17 1.50 216. D(C 27,C 26,C 21,C 35) 4.45 -0.000013 0.99 5.44 217. D(C 27,C 26,C 21,C 22) -179.26 -0.000028 0.19 -179.07 218. D(C 25,C 26,C 21,C 35) -177.32 0.000007 0.99 -176.33 219. D(C 25,C 26,C 21,C 22) -1.03 -0.000007 0.19 -0.84 220. D(O 39,C 35,C 21,C 26) -134.73 0.000108 0.18 -134.55 221. D(O 39,C 35,C 21,C 22) 49.10 0.000121 1.01 50.11 222. D(O 34,C 35,C 21,C 26) 45.03 -0.000087 0.13 45.17 223. D(O 34,C 35,C 21,C 22) -131.14 -0.000073 0.97 -130.17 224. D(C 0,H 38,H 20,O 39) 165.89 0.000083 0.19 166.08 225. D(C 6,H 38,H 20,O 39) 110.40 0.000117 0.61 111.01 226. D(H 10,H 38,H 20,O 39) -168.85 -0.000063 1.23 -167.62 227. D(H 10,H 38,H 20,C 6) 80.75 -0.000180 0.62 81.37 228. D(C 6,H 38,H 10,C 0) -56.02 0.000006 -2.52 -58.53 229. D(H 20,H 38,H 10,C 0) -80.47 -0.000065 -2.26 -82.73 230. D(O 39,H 38,H 10,C 0) -128.66 -0.000152 5.88 -122.78 231. D(H 10,H 38,C 6,C 5) 45.10 -0.000158 2.19 47.29 232. D(H 20,H 38,C 6,C 7) -100.62 0.000012 -1.12 -101.74 233. D(H 20,H 38,C 6,C 5) 133.59 -0.000030 1.36 134.95 234. D(O 39,H 38,C 6,H 20) 76.62 -0.000044 -1.76 74.86 235. D(O 39,H 38,C 6,C 7) -24.00 -0.000032 -2.88 -26.88 236. D(H 10,H 38,C 6,C 7) 170.89 -0.000116 -0.29 170.60 237. D(O 39,H 38,C 6,C 5) -149.79 -0.000074 -0.39 -150.19 238. D(H 10,H 38,C 0,C 1) 98.46 -0.000115 2.71 101.18 239. D(H 20,H 38,C 0,H 10) 88.39 -0.000002 -2.93 85.47 240. D(O 39,H 38,H 20,C 6) -110.40 -0.000117 -0.61 -111.01 241. D(H 20,H 38,C 0,C 5) -44.19 -0.000081 0.06 -44.12 242. D(H 20,H 38,C 0,C 1) -173.14 -0.000117 -0.21 -173.36 243. D(O 39,H 38,C 0,H 10) 139.61 0.000095 -9.98 129.64 244. D(C 0,H 38,H 20,C 6) 55.50 -0.000034 -0.42 55.07 245. D(O 39,H 38,C 0,C 5) 7.03 0.000016 -6.99 0.05 246. D(O 39,H 38,C 0,C 1) -121.92 -0.000020 -7.26 -129.19 247. D(H 20,O 39,H 38,C 6) -22.20 -0.000066 0.88 -21.31 248. D(H 20,O 39,H 38,H 10) 44.36 0.000097 -8.43 35.92 249. D(C 35,O 39,H 38,C 6) 69.04 -0.000173 0.46 69.51 250. D(C 35,O 39,H 38,H 10) 135.60 -0.000009 -8.86 126.74 251. D(C 35,O 39,H 38,H 20) 91.24 -0.000106 -0.42 90.82 252. D(H 20,O 39,C 35,O 34) -115.46 -0.000003 0.78 -114.68 253. D(H 20,O 39,C 35,C 21) 64.30 -0.000201 0.74 65.03 254. D(H 38,O 39,C 35,O 34) -173.34 0.000182 -1.83 -175.17 255. D(H 38,O 39,C 35,C 21) 6.42 -0.000016 -1.88 4.54 256. D(C 35,O 39,H 38,C 0) 45.07 -0.000221 6.32 51.39 257. D(H 38,O 39,H 20,C 6) 74.78 -0.000106 -1.30 73.48 258. D(C 35,O 39,H 20,H 38) -107.77 -0.000068 -1.38 -109.16 259. D(C 35,O 39,H 20,C 6) -33.00 -0.000174 -2.68 -35.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.208 %) Internal coordinates : 0.000 s ( 0.424 %) B/P matrices and projection : 0.012 s (42.918 %) Hessian update/contruction : 0.004 s (14.957 %) Making the step : 0.010 s (35.401 %) Converting the step to Cartesian: 0.001 s ( 2.344 %) Storing new data : 0.000 s ( 0.157 %) Checking convergence : 0.000 s ( 0.216 %) Final printing : 0.001 s ( 3.375 %) Total time : 0.027 s Time for energy+gradient : 66.270 s Time for complete geometry iter : 66.665 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.141701 1.457994 1.985863 C -2.366815 0.836109 1.917012 C -2.422363 -0.579621 1.823380 C -1.269216 -1.319308 1.796042 C 0.005334 -0.691616 1.838976 C 0.066624 0.724602 1.934617 C 1.338199 1.364433 1.973553 C 2.489271 0.625691 1.900022 C 2.428411 -0.789199 1.801320 C 1.218604 -1.432347 1.780377 H -1.130861 2.536829 2.101347 C -3.574349 1.742798 1.971765 O -3.464234 2.939437 1.982349 O -4.790914 1.170522 2.019756 H -4.731389 0.206765 2.051528 H -3.371695 -1.109723 1.745346 H -1.320497 -2.406207 1.733806 H 1.174207 -2.519527 1.714733 H 3.352245 -1.362398 1.740196 H 3.458995 1.120096 1.917066 H 1.389667 2.448886 2.070686 C 0.461631 1.255483 -1.275806 C -0.914571 0.997874 -1.277733 C -1.386647 -0.324108 -1.336166 C -0.492515 -1.385774 -1.393192 C 0.876044 -1.135764 -1.378844 C 1.357895 0.182144 -1.335303 C 2.784971 0.389250 -1.316426 N 3.934615 0.475336 -1.261416 C 1.787943 -2.252107 -1.391907 N 2.492210 -3.167029 -1.377450 C -2.802037 -0.593461 -1.311734 N -3.930889 -0.829862 -1.256241 C -1.875681 2.072418 -1.263199 O 1.880051 2.953972 -2.103678 C 1.028009 2.664638 -1.315402 N -2.662328 2.917958 -1.263690 H -0.859898 -2.407834 -1.436028 H -0.095651 3.153314 0.182422 O 0.540519 3.549963 -0.436912 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.157502 2.755210 3.752737 1 C 6.0000 0 12.011 -4.472632 1.580018 3.622627 2 C 6.0000 0 12.011 -4.577603 -1.095324 3.445688 3 C 6.0000 0 12.011 -2.398471 -2.493132 3.394028 4 C 6.0000 0 12.011 0.010080 -1.306965 3.475162 5 C 6.0000 0 12.011 0.125902 1.369299 3.655896 6 C 6.0000 0 12.011 2.528829 2.578405 3.729475 7 C 6.0000 0 12.011 4.704040 1.182384 3.590521 8 C 6.0000 0 12.011 4.589031 -1.491369 3.404001 9 C 6.0000 0 12.011 2.302828 -2.706743 3.364424 10 H 1.0000 0 1.008 -2.137017 4.793911 3.970971 11 C 6.0000 0 12.011 -6.754540 3.293411 3.726096 12 O 8.0000 0 15.999 -6.546454 5.554731 3.746096 13 O 8.0000 0 15.999 -9.053516 2.211966 3.816785 14 H 1.0000 0 1.008 -8.941030 0.390728 3.876826 15 H 1.0000 0 1.008 -6.371581 -2.097072 3.298225 16 H 1.0000 0 1.008 -2.495378 -4.547073 3.276418 17 H 1.0000 0 1.008 2.218929 -4.761217 3.240375 18 H 1.0000 0 1.008 6.334825 -2.574560 3.288494 19 H 1.0000 0 1.008 6.536552 2.116676 3.622731 20 H 1.0000 0 1.008 2.626090 4.627724 3.913029 21 C 6.0000 0 12.011 0.872356 2.372519 -2.410924 22 C 6.0000 0 12.011 -1.728289 1.885708 -2.414566 23 C 6.0000 0 12.011 -2.620383 -0.612475 -2.524988 24 C 6.0000 0 12.011 -0.930719 -2.618734 -2.632751 25 C 6.0000 0 12.011 1.655483 -2.146283 -2.605637 26 C 6.0000 0 12.011 2.566050 0.344203 -2.523357 27 C 6.0000 0 12.011 5.262832 0.735577 -2.487686 28 N 7.0000 0 14.007 7.435346 0.898255 -2.383731 29 C 6.0000 0 12.011 3.378723 -4.255865 -2.630322 30 N 7.0000 0 14.007 4.709595 -5.984818 -2.603004 31 C 6.0000 0 12.011 -5.295083 -1.121479 -2.478819 32 N 7.0000 0 14.007 -7.428304 -1.568211 -2.373951 33 C 6.0000 0 12.011 -3.544524 3.916303 -2.387100 34 O 8.0000 0 15.999 3.552781 5.582197 -3.975376 35 C 6.0000 0 12.011 1.942656 5.035436 -2.485750 36 N 7.0000 0 14.007 -5.031071 5.514142 -2.388028 37 H 1.0000 0 1.008 -1.624971 -4.550147 -2.713700 38 H 1.0000 0 1.008 -0.180754 5.958899 0.344727 39 O 8.0000 0 15.999 1.021433 6.708457 -0.825644 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375640376894 0.00000000 0.00000000 C 2 1 0 1.419909775662 119.26693934 0.00000000 C 3 2 1 1.370267457593 120.43876974 359.72373590 C 4 3 2 1.421379210741 121.03944773 358.99546062 C 1 2 3 1.414404884212 121.64136100 1.48610206 C 6 1 2 1.424009002237 121.92985808 178.48747206 C 7 6 1 1.369713436594 120.43846165 181.06876472 C 8 7 6 1.419632800796 120.34754578 359.18838357 C 9 8 7 1.370295285058 120.44385462 359.90622119 H 1 2 3 1.085051602135 117.62632450 182.66822671 C 2 1 3 1.511032857207 116.01612957 179.01127470 O 12 2 1 1.201741170648 121.64079265 4.89794988 O 12 2 1 1.345300749014 117.95073124 185.42397440 H 14 12 2 0.966116642519 111.70369967 2.48206886 H 3 2 1 1.090105313112 121.57692465 181.32566220 H 4 3 2 1.089886593506 119.99178659 179.40619105 H 10 9 8 1.090065192896 120.33051141 180.62223524 H 9 8 7 1.088928118363 119.48277320 179.78905570 H 8 7 6 1.088619181637 120.18572106 179.20008951 H 7 6 1 1.090010198608 119.44755583 1.56128268 C 6 1 2 3.277907785701 93.12165431 96.95577984 C 22 6 1 1.400106827202 81.55272520 318.19706402 C 23 22 6 1.404957508137 120.22877891 275.24935171 C 24 23 22 1.389193242915 120.30074450 359.96560514 C 25 24 23 1.391281881903 119.69399463 0.63667115 C 22 6 1 1.399602083154 89.69059142 198.56415389 C 27 22 6 1.442149156328 121.53292866 261.05608060 N 28 27 22 1.154174817678 175.56000505 150.12002859 C 26 25 24 1.441510297262 118.88232428 177.87293992 N 30 26 25 1.154679595235 177.93277942 322.30053934 C 24 23 22 1.440998688528 120.34545140 178.77481405 N 32 24 23 1.154673983584 177.92935594 242.79790792 C 23 22 6 1.441731909444 121.20540690 97.23928821 O 22 6 1 2.362657230027 122.13796815 98.42286558 C 35 22 6 1.196272462704 33.65780375 314.27009276 N 34 23 22 1.154881272592 178.72586747 152.25171780 H 25 24 23 1.086927536857 120.17827775 179.85867467 H 36 35 22 1.935172388079 149.59997668 175.66539413 O 39 36 35 0.972428235525 39.66232786 7.37582692 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599583571094 0.00000000 0.00000000 C 2 1 0 2.683240610880 119.26693934 0.00000000 C 3 2 1 2.589430225076 120.43876974 359.72373590 C 4 3 2 2.686017440750 121.03944773 358.99546062 C 1 2 3 2.672837873642 121.64136100 1.48610206 C 6 1 2 2.690987026467 121.92985808 178.48747206 C 7 6 1 2.588383277115 120.43846165 181.06876472 C 8 7 6 2.682717204236 120.34754578 359.18838357 C 9 8 7 2.589482811363 120.44385462 359.90622119 H 1 2 3 2.050450369208 117.62632450 182.66822671 C 2 1 3 2.855438279479 116.01612957 179.01127470 O 12 2 1 2.270961696383 121.64079265 4.89794988 O 12 2 1 2.542249983395 117.95073124 185.42397440 H 14 12 2 1.825695867785 111.70369967 2.48206886 H 3 2 1 2.060000498915 121.57692465 181.32566220 H 4 3 2 2.059587178759 119.99178659 179.40619105 H 10 9 8 2.059924682693 120.33051141 180.62223524 H 9 8 7 2.057775923233 119.48277320 179.78905570 H 8 7 6 2.057192117428 120.18572106 179.20008951 H 7 6 1 2.059820758550 119.44755583 1.56128268 C 6 1 2 6.194348007222 93.12165431 96.95577984 C 22 6 1 2.645818461645 81.55272520 318.19706402 C 23 22 6 2.654984920176 120.22877891 275.24935171 C 24 23 22 2.625194776203 120.30074450 359.96560514 C 25 24 23 2.629141731883 119.69399463 0.63667115 C 22 6 1 2.644864633626 89.69059142 198.56415389 C 27 22 6 2.725266949725 121.53292866 261.05608060 N 28 27 22 2.181074316080 175.56000505 150.12002859 C 26 25 24 2.724059681053 118.88232428 177.87293992 N 30 26 25 2.182028207422 177.93277942 322.30053934 C 24 23 22 2.723092880659 120.34545140 178.77481405 N 32 24 23 2.182017602938 177.92935594 242.79790792 C 23 22 6 2.724478467384 121.20540690 97.23928821 O 22 6 1 4.464775113080 122.13796815 98.42286558 C 35 22 6 2.260627336062 33.65780375 314.27009276 N 34 23 22 2.182409322393 178.72586747 152.25171780 H 25 24 23 2.053995372077 120.17827775 179.85867467 H 36 35 22 3.656945835396 149.59997668 175.66539413 O 39 36 35 1.837623050035 39.66232786 7.37582692 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18219 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 47927 la=0 lb=0: 4876 shell pairs la=1 lb=0: 6556 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2473 shell pairs la=2 lb=1: 1741 shell pairs la=2 lb=2: 338 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.06 MB left = 4066.94 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2833.880070139875 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.280e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.013 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209844 Total number of batches ... 3301 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26482 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59233 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129956 Total number of batches ... 1034 Average number of points per batch ... 125 Average number of grid points per atom ... 3249 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2580366985871478 0.00e+00 1.81e-03 2.27e-02 1.08e-01 0.700 4.1 2 -1364.2700011500396613 -1.20e-02 1.57e-03 2.04e-02 8.89e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -1364.2798618745950989 -9.86e-03 1.39e-03 1.88e-02 7.09e-02 0.700 2.0 4 -1364.2876163513642496 -7.75e-03 3.67e-03 5.05e-02 5.33e-02 0.000 2.0 5 -1364.3100473466715812 -2.24e-02 4.54e-04 5.73e-03 5.88e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -1364.3102452211664968 -1.98e-04 2.48e-04 3.10e-03 2.41e-03 1.9 *** Restarting incremental Fock matrix formation *** 7 -1364.3102896535206128 -4.44e-05 1.34e-04 1.25e-03 3.47e-04 4.1 8 -1364.3103010078898478 -1.14e-05 1.24e-04 1.39e-03 1.86e-04 3.2 9 -1364.3103054610160143 -4.45e-06 3.09e-05 4.01e-04 6.31e-05 3.0 10 -1364.3103058683877862 -4.07e-07 1.37e-05 1.58e-04 2.42e-05 2.8 11 -1364.3103058981027971 -2.97e-08 6.27e-06 6.69e-05 1.91e-05 2.8 12 -1364.3103059302361544 -3.21e-08 3.49e-06 3.21e-05 5.90e-06 2.5 13 -1364.3103059325153481 -2.28e-09 1.49e-06 1.31e-05 6.37e-06 2.3 14 -1364.3103059343025052 -1.79e-09 4.09e-07 2.82e-06 5.83e-07 2.1 15 -1364.3103059349482464 -6.46e-10 2.10e-07 1.64e-06 6.31e-07 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.651 sec) Old exchange energy : -55.875815265 Eh New exchange energy : -55.875901296 Eh Exchange energy change after final integration : -0.000086031 Eh Total energy after final integration : -1364.310391965 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31039196522420 Eh -37124.77315 eV Components: Nuclear Repulsion : 2833.88007013987453 Eh 77113.79710 eV Electronic Energy : -4198.19037607401515 Eh -114238.56791 eV One Electron Energy: -7482.68369735005945 Eh -203614.17495 eV Two Electron Energy: 3284.49332127604475 Eh 89375.60704 eV Virial components: Potential Energy : -2721.74727684925347 Eh -74062.50867 eV Kinetic Energy : 1357.43688488402904 Eh 36937.73552 eV Virial Ratio : 2.00506359239073 DFT components: N(Alpha) : 100.999691342140 electrons N(Beta) : 100.999691342140 electrons N(Total) : 201.999382684279 electrons E(X) : -120.661046041703 Eh E(C) : -8.583687868497 Eh E(XC) : -129.244733910201 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.4574e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.6395e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.1016e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 2.4103e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 6.3053e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 9.2452e-07 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 47 sec Finished LeanSCF after 47.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 63.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6071, 0.9909, 0.1852) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 34.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110060678 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.420452643544 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.0 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000171257 0.000647812 0.001284430 2 C : -0.000627908 0.000194347 0.001050578 3 C : -0.000594953 -0.000786355 0.000985222 4 C : -0.000524371 -0.001096243 0.001053894 5 C : 0.000002489 -0.000715580 0.001340438 6 C : 0.000178734 0.000378245 0.001446540 7 C : 0.000718785 0.000721511 0.001265602 8 C : 0.000959600 0.000279587 0.001033852 9 C : 0.000913091 -0.000430837 0.001056182 10 C : 0.000544436 -0.000968728 0.001159516 11 H : -0.000051241 0.000284601 0.000231635 12 C : -0.000824553 0.000508604 0.000508299 13 O : -0.000414615 0.000648755 0.000383839 14 O : -0.000767228 0.000030199 0.000254708 15 H : -0.000233153 0.000077449 0.000054648 16 H : -0.000190718 -0.000243548 0.000130568 17 H : -0.000126199 -0.000307209 0.000142393 18 H : 0.000094388 -0.000297716 0.000188489 19 H : 0.000232915 -0.000129348 0.000133755 20 H : 0.000222189 0.000111039 0.000130282 21 H : 0.000171638 0.000240121 0.000211534 22 C : 0.000203325 0.000637773 -0.001218180 23 C : -0.000455295 0.000311906 -0.001333995 24 C : -0.000554990 -0.000451966 -0.001302438 25 C : -0.000288803 -0.000907036 -0.001130088 26 C : 0.000155867 -0.000758405 -0.001164215 27 C : 0.000529606 -0.000081406 -0.001276015 28 C : 0.001214346 0.000140495 -0.000803979 29 N : 0.001230770 0.000147562 -0.000406657 30 C : 0.000403265 -0.001078988 -0.000680954 31 N : 0.000446665 -0.000951327 -0.000286615 32 C : -0.000966005 -0.000573304 -0.000923123 33 N : -0.000985114 -0.000517383 -0.000578389 34 C : -0.000740361 0.000889462 -0.000976190 35 O : 0.000317059 0.000758893 -0.000512155 36 C : 0.000373783 0.001114159 -0.000524183 37 N : -0.000683449 0.000907004 -0.000695299 38 H : -0.000095717 -0.000296102 -0.000159263 39 H : 0.000153396 0.000465694 -0.000112856 40 O : 0.000229583 0.001096266 0.000038188 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0075303563 RMS gradient ... 0.0006874243 MAX gradient ... 0.0014465396 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001361466 0.002861073 0.000158822 2 C : -0.000170130 -0.000166814 0.000577080 3 C : 0.000933526 0.000102886 0.000039742 4 C : -0.000683522 -0.000280448 -0.000051231 5 C : 0.000116270 0.000379369 -0.000210788 6 C : -0.000672901 0.001174645 -0.000075933 7 C : -0.001669122 0.000161713 -0.000227701 8 C : 0.000047011 0.000243010 -0.000109240 9 C : -0.000016147 -0.000047946 -0.000001305 10 C : -0.000219167 -0.000003765 -0.000105763 11 H : -0.000226142 -0.004439529 -0.000638187 12 C : 0.000025911 -0.000530717 -0.000753774 13 O : -0.000008846 0.000164813 0.000408390 14 O : -0.000032265 0.000183034 -0.000121574 15 H : -0.000272844 0.000830255 0.000875868 16 H : 0.000260845 -0.000509785 -0.000869080 17 H : 0.000002447 0.000007848 -0.000015737 18 H : -0.000013834 -0.000006332 -0.000054696 19 H : -0.000014112 -0.000001773 -0.000018711 20 H : -0.000008846 0.000015172 -0.000001115 21 H : 0.000158393 0.000015933 -0.000132518 22 C : -0.000219672 -0.000018878 0.000364722 23 C : -0.000077168 0.000169058 0.000144978 24 C : -0.000107054 -0.000097731 0.000091098 25 C : 0.000241446 0.000060186 0.000096923 26 C : -0.000152989 -0.000066079 0.000037362 27 C : -0.000132440 0.000178006 0.000031492 28 C : -0.000097628 0.000102880 -0.000035711 29 N : 0.000132574 -0.000006219 0.000058214 30 C : 0.000009498 0.000046088 0.000023588 31 N : 0.000008166 -0.000046849 0.000037250 32 C : -0.000028016 -0.000114104 0.000383489 33 N : 0.000227952 -0.000018262 -0.000178291 34 C : -0.000113373 -0.000119910 0.000121845 35 O : 0.000128212 -0.000096573 -0.000268828 36 C : 0.000236523 0.000049124 0.000161915 37 N : -0.000141012 -0.000107181 -0.000290135 38 H : 0.000020974 -0.000023144 -0.000009259 39 H : -0.000127238 -0.000639690 0.003066002 40 O : 0.001293254 0.000596636 -0.002509202 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : 0.0000480704 0.0000086878 -0.0002854747 Norm of the Cartesian gradient ... 0.0077492816 RMS gradient ... 0.0007074094 MAX gradient ... 0.0044395292 ------- TIMINGS ------- Total SCF gradient time .... 16.495 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.8%) RI-J Coulomb gradient .... 0.935 sec ( 5.7%) COSX gradient .... 13.956 sec ( 84.6%) XC gradient .... 1.431 sec ( 8.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.420452644 Eh Current gradient norm .... 0.007749282 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.598256203 Lowest eigenvalues of augmented Hessian: -0.001390609 -0.000387701 0.000300438 0.000806232 0.000917311 Length of the computed step .... 1.339400879 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001854 iter: 5 x= -0.001970 g= 763.000336 f(x)= 0.000000 The output lambda is .... -0.001970 (5 iterations) The final length of the internal step .... 0.700000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0434958836 Transforming coordinates: Iter 0: RMS(Cart)= 0.1525079473 RMS(Int)= 0.9400089474 Iter 5: RMS(Cart)= 0.0001459531 RMS(Int)= 0.0000784434 Iter 10: RMS(Cart)= 0.0000021564 RMS(Int)= 0.0000014758 Iter 15: RMS(Cart)= 0.0000000684 RMS(Int)= 0.0000000436 done Storing new coordinates .... done The predicted energy change is .... -0.000910044 Previously predicted energy change .... -0.000507643 Actually observed energy change .... -0.000511363 Ratio of predicted to observed change .... 1.007328140 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005113634 0.0000050000 NO RMS gradient 0.0004867394 0.0001000000 NO MAX gradient 0.0029158890 0.0003000000 NO RMS step 0.0434958836 0.0020000000 NO MAX step 0.2436680673 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0830 Max(Angles) 4.78 Max(Dihed) 13.96 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3756 -0.000138 0.0004 1.3760 2. B(C 2,C 1) 1.4199 0.000427 -0.0010 1.4189 3. B(C 3,C 2) 1.3703 -0.000594 0.0005 1.3708 4. B(C 4,C 3) 1.4214 0.000122 -0.0004 1.4210 5. B(C 5,C 4) 1.4208 -0.000078 -0.0007 1.4201 6. B(C 5,C 0) 1.4144 -0.001075 -0.0051 1.4094 7. B(C 6,C 5) 1.4240 -0.000424 -0.0025 1.4215 8. B(C 7,C 6) 1.3697 -0.000138 -0.0002 1.3695 9. B(C 8,C 7) 1.4196 0.000089 0.0006 1.4202 10. B(C 9,C 8) 1.3703 0.000076 0.0003 1.3706 11. B(C 9,C 4) 1.4227 -0.000174 0.0000 1.4228 12. B(H 10,C 0) 1.0851 -0.002916 -0.0120 1.0731 13. B(C 11,C 1) 1.5110 0.000632 0.0041 1.5152 14. B(O 12,C 11) 1.2017 0.000166 0.0009 1.2026 15. B(O 13,C 11) 1.3453 -0.000126 -0.0039 1.3414 16. B(H 14,O 13) 0.9661 -0.000814 -0.0007 0.9654 17. B(H 15,C 2) 1.0901 0.000025 0.0003 1.0904 18. B(H 16,C 3) 1.0899 -0.000007 -0.0000 1.0899 19. B(H 17,C 9) 1.0901 0.000015 0.0001 1.0901 20. B(H 18,C 8) 1.0889 -0.000010 0.0001 1.0890 21. B(H 19,C 7) 1.0886 -0.000000 -0.0000 1.0886 22. B(H 20,C 6) 1.0900 -0.000051 -0.0013 1.0887 23. B(C 22,C 21) 1.4001 0.000503 0.0002 1.4003 24. B(C 23,C 22) 1.4050 0.000372 0.0018 1.4068 25. B(C 24,C 23) 1.3892 0.000025 0.0000 1.3892 26. B(C 25,C 24) 1.3913 -0.000429 -0.0004 1.3909 27. B(C 26,C 25) 1.4039 -0.000233 -0.0018 1.4021 28. B(C 26,C 21) 1.3996 -0.000193 0.0010 1.4006 29. B(C 27,C 26) 1.4421 0.000048 -0.0004 1.4417 30. B(N 28,C 27) 1.1542 0.000134 -0.0001 1.1541 31. B(C 29,C 25) 1.4415 0.000022 0.0000 1.4415 32. B(C 29,H 17) 3.1780 -0.000165 -0.0060 3.1719 33. B(N 30,C 29) 1.1547 0.000043 -0.0001 1.1546 34. B(C 31,C 23) 1.4410 -0.000117 0.0000 1.4410 35. B(N 32,H 15) 3.0660 -0.000313 -0.0767 2.9893 36. B(N 32,C 31) 1.1547 -0.000193 -0.0003 1.1543 37. B(C 33,C 22) 1.4417 -0.000003 0.0011 1.4428 38. B(C 35,O 34) 1.1963 0.000245 -0.0000 1.1962 39. B(C 35,C 21) 1.5192 0.000199 0.0010 1.5203 40. B(N 36,C 33) 1.1549 0.000018 0.0001 1.1550 41. B(H 37,C 24) 1.0869 0.000015 -0.0001 1.0869 42. B(H 38,C 0) 2.6871 -0.000787 0.0346 2.7218 43. B(H 38,C 6) 2.9093 -0.001302 0.0602 2.9696 44. B(H 38,H 10) 2.2658 0.000387 0.0539 2.3197 45. B(H 38,H 20) 2.5036 -0.000781 0.0830 2.5866 46. B(O 39,H 20) 2.8673 0.000646 0.0626 2.9299 47. B(O 39,H 38) 0.9724 0.001664 0.0052 0.9776 48. B(O 39,C 35) 1.3391 -0.000185 -0.0016 1.3376 49. A(C 1,C 0,H 38) 126.75 -0.000005 -2.79 123.96 50. A(C 5,C 0,H 10) 120.72 0.000163 -0.27 120.45 51. A(C 5,C 0,H 38) 88.30 -0.000199 1.15 89.44 52. A(C 1,C 0,H 10) 117.63 -0.000428 0.00 117.63 53. A(H 10,C 0,H 38) 55.96 0.000283 0.97 56.93 54. A(C 1,C 0,C 5) 121.64 0.000263 0.27 121.92 55. A(C 0,C 1,C 2) 119.27 -0.000129 -0.38 118.88 56. A(C 0,C 1,C 11) 116.02 -0.002001 -0.19 115.82 57. A(C 2,C 1,C 11) 124.71 0.002129 0.58 125.28 58. A(C 3,C 2,H 15) 117.97 -0.000654 -0.86 117.10 59. A(C 1,C 2,C 3) 120.44 -0.000032 0.16 120.60 60. A(C 1,C 2,H 15) 121.58 0.000682 0.72 122.30 61. A(C 2,C 3,C 4) 121.04 -0.000194 -0.02 121.02 62. A(C 4,C 3,H 16) 118.97 0.000093 0.09 119.06 63. A(C 2,C 3,H 16) 119.99 0.000101 -0.08 119.91 64. A(C 5,C 4,C 9) 119.01 0.000037 -0.00 119.01 65. A(C 3,C 4,C 9) 122.24 -0.000239 0.20 122.44 66. A(C 3,C 4,C 5) 118.74 0.000202 -0.20 118.55 67. A(C 0,C 5,C 4) 118.85 -0.000104 0.10 118.95 68. A(C 0,C 5,C 6) 121.93 0.000186 -0.21 121.72 69. A(C 4,C 5,C 6) 119.22 -0.000082 0.11 119.33 70. A(C 5,C 6,H 20) 119.45 -0.000063 0.41 119.85 71. A(C 7,C 6,H 20) 120.11 -0.000224 -0.38 119.73 72. A(H 20,C 6,H 38) 57.75 0.000208 1.34 59.09 73. A(C 7,C 6,H 38) 135.46 -0.000198 -1.60 133.86 74. A(C 5,C 6,H 38) 79.59 -0.000145 0.17 79.77 75. A(C 5,C 6,C 7) 120.44 0.000287 -0.03 120.41 76. A(C 6,C 7,H 19) 120.19 0.000079 0.03 120.22 77. A(C 6,C 7,C 8) 120.35 -0.000197 -0.01 120.34 78. A(C 8,C 7,H 19) 119.47 0.000118 -0.02 119.45 79. A(C 9,C 8,H 18) 120.07 0.000012 0.00 120.08 80. A(C 7,C 8,C 9) 120.44 -0.000041 0.00 120.45 81. A(C 7,C 8,H 18) 119.48 0.000029 -0.01 119.48 82. A(C 4,C 9,C 8) 120.52 -0.000004 -0.08 120.44 83. A(C 4,C 9,H 17) 119.14 -0.000045 0.03 119.17 84. A(C 8,C 9,H 17) 120.33 0.000049 0.06 120.39 85. A(C 0,H 10,H 38) 100.66 0.000288 -0.47 100.19 86. A(C 1,C 11,O 13) 117.95 0.002079 0.67 118.62 87. A(C 1,C 11,O 12) 121.64 -0.000991 -0.49 121.16 88. A(O 12,C 11,O 13) 120.41 -0.001094 -0.19 120.22 89. A(C 11,O 13,H 14) 111.70 0.000445 0.68 112.38 90. A(H 38,H 20,O 39) 19.38 0.000252 -0.37 19.00 91. A(C 6,H 20,O 39) 106.87 -0.000146 -2.19 104.68 92. A(C 6,H 20,H 38) 100.64 -0.000315 -0.84 99.80 93. A(C 26,C 21,C 35) 118.13 -0.001880 -0.86 117.27 94. A(C 22,C 21,C 35) 122.48 0.001994 0.81 123.29 95. A(C 22,C 21,C 26) 119.23 -0.000120 -0.06 119.17 96. A(C 23,C 22,C 33) 118.54 -0.000459 -0.24 118.30 97. A(C 21,C 22,C 33) 121.21 0.000881 0.47 121.68 98. A(C 21,C 22,C 23) 120.23 -0.000435 -0.22 120.01 99. A(C 24,C 23,C 31) 119.34 -0.000328 -0.47 118.87 100. A(C 22,C 23,C 31) 120.35 0.000123 0.27 120.62 101. A(C 22,C 23,C 24) 120.30 0.000211 0.19 120.49 102. A(C 25,C 24,H 37) 120.12 -0.000053 0.04 120.16 103. A(C 23,C 24,H 37) 120.18 0.000004 -0.00 120.18 104. A(C 23,C 24,C 25) 119.69 0.000050 -0.04 119.65 105. A(C 26,C 25,C 29) 120.67 0.000015 -0.08 120.59 106. A(C 24,C 25,C 29) 118.88 0.000100 0.19 119.07 107. A(C 24,C 25,C 26) 120.44 -0.000114 -0.11 120.33 108. A(C 25,C 26,C 27) 118.35 -0.000088 0.04 118.39 109. A(C 21,C 26,C 27) 121.53 -0.000321 -0.28 121.26 110. A(C 21,C 26,C 25) 120.10 0.000408 0.24 120.33 111. L(C 26,C 27,N 28,C 21, 2) 174.76 -0.000025 -1.19 173.57 112. L(C 26,C 27,N 28,C 21, 1) 183.76 0.000015 -0.64 183.12 113. L(C 25,C 29,N 30,C 24, 2) 182.41 0.000021 0.45 182.86 114. L(C 25,C 29,N 30,C 24, 1) 178.34 -0.000046 0.28 178.62 115. L(C 23,C 31,N 32,C 24, 2) 176.44 0.000266 -1.10 175.33 116. L(C 23,C 31,N 32,C 24, 1) 178.97 -0.000042 -0.73 178.24 117. L(C 22,C 33,N 36,C 21, 2) 178.73 -0.000149 3.08 181.81 118. L(C 22,C 33,N 36,C 21, 1) 181.12 0.000381 0.91 182.03 119. A(O 34,C 35,O 39) 122.12 -0.000097 -0.12 122.00 120. A(C 21,C 35,O 39) 117.41 0.000606 0.41 117.82 121. A(C 21,C 35,O 34) 120.47 -0.000513 -0.29 120.18 122. A(C 0,H 38,C 6) 52.46 -0.000024 -1.67 50.79 123. A(C 0,H 38,H 10) 23.38 -0.000571 -0.50 22.88 124. A(C 0,H 38,H 20) 63.08 -0.000000 -2.41 60.67 125. A(C 0,H 38,O 39) 159.96 0.000447 -4.78 155.18 126. A(C 6,H 38,H 10) 62.39 -0.000276 -2.37 60.02 127. A(C 6,H 38,H 20) 21.61 0.000107 -0.50 21.11 128. A(C 6,H 38,O 39) 108.69 0.000426 -2.49 106.20 129. A(H 10,H 38,H 20) 63.62 -0.000074 -2.92 60.70 130. A(H 10,H 38,O 39) 161.67 0.000396 -1.70 159.97 131. A(H 20,H 38,O 39) 101.95 0.000329 -1.01 100.94 132. A(H 20,O 39,H 38) 58.68 -0.000581 1.38 60.06 133. A(H 20,O 39,C 35) 102.24 -0.000353 1.73 103.98 134. A(C 35,O 39,H 38) 112.72 -0.000076 0.80 113.52 135. D(C 2,C 1,C 0,C 5) 1.49 -0.000239 2.30 3.79 136. D(C 2,C 1,C 0,H 38) 116.10 -0.000275 1.51 117.61 137. D(C 11,C 1,C 0,H 10) 1.68 -0.000189 2.03 3.71 138. D(C 2,C 1,C 0,H 10) -177.33 -0.000168 1.51 -175.82 139. D(C 11,C 1,C 0,C 5) -179.50 -0.000260 2.82 -176.68 140. D(C 3,C 2,C 1,C 0) -0.28 0.000137 -1.65 -1.92 141. D(H 15,C 2,C 1,C 0) -178.67 0.000314 -2.20 -180.87 142. D(H 15,C 2,C 1,C 11) 2.41 0.000384 -2.60 -0.19 143. D(C 3,C 2,C 1,C 11) -179.20 0.000207 -2.05 -181.24 144. D(C 4,C 3,C 2,H 15) 177.45 -0.000091 0.29 177.74 145. D(H 16,C 3,C 2,C 1) 179.41 -0.000002 -0.05 179.36 146. D(H 16,C 3,C 2,H 15) -2.14 -0.000153 0.52 -1.61 147. D(C 4,C 3,C 2,C 1) -1.00 0.000059 -0.28 -1.29 148. D(C 5,C 4,C 3,C 2) 1.08 -0.000136 1.55 2.62 149. D(C 5,C 4,C 3,H 16) -179.33 -0.000075 1.31 -178.02 150. D(C 9,C 4,C 3,C 2) -178.49 -0.000171 1.56 -176.93 151. D(C 9,C 4,C 3,H 16) 1.10 -0.000110 1.33 2.43 152. D(C 6,C 5,C 0,H 10) -2.73 0.000162 -0.67 -3.40 153. D(C 0,C 5,C 4,C 9) 179.69 0.000063 -0.93 178.76 154. D(C 6,C 5,C 4,C 3) -179.78 -0.000052 -0.50 -180.28 155. D(C 6,C 5,C 4,C 9) -0.20 -0.000020 -0.51 -0.71 156. D(C 0,C 5,C 4,C 3) 0.10 0.000030 -0.91 -0.81 157. D(C 4,C 5,C 0,H 38) -134.61 0.000185 1.49 -133.12 158. D(C 4,C 5,C 0,H 10) 177.39 0.000077 -0.25 177.14 159. D(C 6,C 5,C 0,C 1) 178.49 0.000242 -1.45 177.04 160. D(C 4,C 5,C 0,C 1) -1.39 0.000157 -1.02 -2.42 161. D(H 38,C 6,C 5,C 0) -41.83 -0.000331 -0.12 -41.94 162. D(H 20,C 6,C 5,C 0) 1.56 -0.000125 1.36 2.92 163. D(H 20,C 6,C 5,C 4) -178.56 -0.000040 0.93 -177.63 164. D(C 7,C 6,C 5,C 4) 0.95 -0.000014 0.68 1.63 165. D(C 7,C 6,C 5,C 0) -178.93 -0.000099 1.11 -177.82 166. D(H 19,C 7,C 6,H 20) -1.30 0.000028 -0.48 -1.78 167. D(H 19,C 7,C 6,C 5) 179.20 0.000001 -0.24 178.96 168. D(C 8,C 7,C 6,H 38) -108.17 0.000103 1.33 -106.84 169. D(C 8,C 7,C 6,H 20) 178.69 0.000058 -0.54 178.16 170. D(C 8,C 7,C 6,C 5) -0.81 0.000031 -0.29 -1.10 171. D(H 18,C 8,C 7,H 19) -0.22 0.000017 -0.15 -0.37 172. D(H 18,C 8,C 7,C 6) 179.79 -0.000012 -0.10 179.69 173. D(C 9,C 8,C 7,H 19) 179.89 0.000017 -0.33 179.56 174. D(C 9,C 8,C 7,C 6) -0.09 -0.000012 -0.28 -0.37 175. D(H 17,C 9,C 8,H 18) 0.74 0.000065 -0.01 0.73 176. D(C 4,C 9,C 8,H 18) -179.03 -0.000026 0.26 -178.77 177. D(C 4,C 9,C 8,C 7) 0.85 -0.000026 0.44 1.30 178. D(H 17,C 9,C 4,C 5) 179.53 -0.000049 0.23 179.76 179. D(H 17,C 9,C 4,C 3) -0.90 -0.000013 0.21 -0.69 180. D(H 17,C 9,C 8,C 7) -179.38 0.000065 0.17 -179.21 181. D(C 8,C 9,C 4,C 3) 178.87 0.000077 -0.06 178.81 182. D(C 8,C 9,C 4,C 5) -0.69 0.000041 -0.04 -0.74 183. D(H 38,H 10,C 0,C 5) 63.69 -0.000201 1.98 65.68 184. D(H 38,H 10,C 0,C 1) -117.48 -0.000270 2.77 -114.71 185. D(O 12,C 11,C 1,C 2) -176.15 0.000138 -12.65 -188.80 186. D(O 12,C 11,C 1,C 0) 4.90 0.000189 -13.08 -8.18 187. D(O 13,C 11,C 1,C 2) 4.37 0.000861 -13.53 -9.16 188. D(O 13,C 11,C 1,C 0) -174.58 0.000912 -13.96 -188.54 189. D(H 14,O 13,C 11,O 12) -177.00 0.001117 -8.19 -185.19 190. D(H 14,O 13,C 11,C 1) 2.48 0.000405 -7.33 -4.85 191. D(O 39,H 20,C 6,C 5) -71.93 -0.000277 -1.85 -73.78 192. D(O 39,H 20,C 6,C 7) 108.56 -0.000306 -1.60 106.96 193. D(O 39,H 20,C 6,H 38) -18.91 -0.000197 -0.05 -18.96 194. D(H 38,H 20,C 6,C 7) 127.47 -0.000109 -1.55 125.92 195. D(H 38,H 20,C 6,C 5) -53.02 -0.000080 -1.80 -54.82 196. D(C 23,C 22,C 21,C 35) 175.47 -0.000210 -1.52 173.94 197. D(C 23,C 22,C 21,C 26) 0.12 -0.000035 -0.72 -0.60 198. D(C 33,C 22,C 21,C 35) -2.54 0.000228 -2.97 -5.51 199. D(C 33,C 22,C 21,C 26) -177.89 0.000403 -2.16 -180.05 200. D(C 31,C 23,C 22,C 33) -3.16 0.000027 0.70 -2.47 201. D(C 31,C 23,C 22,C 21) 178.77 0.000427 -0.76 178.02 202. D(C 24,C 23,C 22,C 33) 178.03 -0.000313 1.66 179.69 203. D(C 24,C 23,C 22,C 21) -0.03 0.000087 0.21 0.17 204. D(H 37,C 24,C 23,C 31) 1.04 -0.000264 0.83 1.87 205. D(H 37,C 24,C 23,C 22) 179.86 0.000078 -0.12 179.74 206. D(C 25,C 24,C 23,C 31) -178.18 -0.000412 1.43 -176.76 207. D(C 25,C 24,C 23,C 22) 0.64 -0.000069 0.47 1.11 208. D(C 29,C 25,C 24,H 37) -1.35 -0.000057 -0.20 -1.55 209. D(C 29,C 25,C 24,C 23) 177.87 0.000091 -0.79 177.08 210. D(C 26,C 25,C 24,H 37) 179.45 -0.000143 -0.04 179.40 211. D(C 26,C 25,C 24,C 23) -1.33 0.000004 -0.64 -1.97 212. D(C 27,C 26,C 25,C 29) 0.56 -0.000095 -0.04 0.52 213. D(C 27,C 26,C 25,C 24) 179.75 -0.000006 -0.19 179.55 214. D(C 21,C 26,C 25,C 29) -177.76 -0.000036 0.28 -177.48 215. D(C 21,C 26,C 25,C 24) 1.43 0.000053 0.13 1.55 216. D(C 27,C 26,C 21,C 35) 5.38 0.000011 1.52 6.90 217. D(C 27,C 26,C 21,C 22) -179.08 0.000021 0.86 -178.22 218. D(C 25,C 26,C 21,C 35) -176.36 -0.000045 1.22 -175.14 219. D(C 25,C 26,C 21,C 22) -0.81 -0.000035 0.55 -0.26 220. D(O 39,C 35,C 21,C 26) -134.73 0.000946 1.29 -133.44 221. D(O 39,C 35,C 21,C 22) 49.88 0.001043 2.05 51.92 222. D(O 34,C 35,C 21,C 26) 44.98 0.000090 1.44 46.42 223. D(O 34,C 35,C 21,C 22) -130.41 0.000187 2.20 -128.22 224. D(C 0,H 38,H 20,O 39) 165.82 0.000310 -2.78 163.03 225. D(C 6,H 38,H 20,O 39) 110.82 0.000256 -3.77 107.04 226. D(H 10,H 38,H 20,O 39) -167.98 -0.000322 -2.88 -170.86 227. D(H 10,H 38,H 20,C 6) 81.20 -0.000578 0.90 82.10 228. D(C 6,H 38,H 10,C 0) -58.49 -0.000138 0.09 -58.39 229. D(H 20,H 38,H 10,C 0) -82.73 -0.000284 0.05 -82.68 230. D(O 39,H 38,H 10,C 0) -123.09 0.000045 4.89 -118.20 231. D(H 10,H 38,C 6,C 5) 47.32 -0.000565 0.47 47.79 232. D(H 20,H 38,C 6,C 7) -101.81 0.000060 -2.57 -104.38 233. D(H 20,H 38,C 6,C 5) 134.98 -0.000123 -1.44 133.55 234. D(O 39,H 38,C 6,H 20) 74.88 -0.000085 3.29 78.18 235. D(O 39,H 38,C 6,C 7) -26.92 -0.000025 0.72 -26.20 236. D(H 10,H 38,C 6,C 7) 170.53 -0.000382 -0.66 169.87 237. D(O 39,H 38,C 6,C 5) -150.13 -0.000207 1.86 -148.28 238. D(H 10,H 38,C 0,C 1) 101.19 -0.000401 1.01 102.20 239. D(H 20,H 38,C 0,H 10) 85.35 -0.000004 -1.04 84.31 240. D(O 39,H 38,H 20,C 6) -110.82 -0.000256 3.77 -107.04 241. D(H 20,H 38,C 0,C 5) -44.21 -0.000234 -0.53 -44.73 242. D(H 20,H 38,C 0,C 1) -173.46 -0.000405 -0.03 -173.49 243. D(O 39,H 38,C 0,H 10) 129.74 -0.000074 2.77 132.52 244. D(C 0,H 38,H 20,C 6) 55.00 0.000055 0.99 55.99 245. D(O 39,H 38,C 0,C 5) 0.18 -0.000305 3.29 3.48 246. D(O 39,H 38,C 0,C 1) -129.07 -0.000476 3.79 -125.28 247. D(H 20,O 39,H 38,C 6) -21.31 -0.000124 0.01 -21.29 248. D(H 20,O 39,H 38,H 10) 36.37 -0.000261 -4.04 32.33 249. D(C 35,O 39,H 38,C 6) 69.51 -0.000754 2.70 72.21 250. D(C 35,O 39,H 38,H 10) 127.19 -0.000892 -1.36 125.83 251. D(C 35,O 39,H 38,H 20) 90.81 -0.000630 2.69 93.50 252. D(H 20,O 39,C 35,O 34) -114.67 -0.000305 -3.03 -117.70 253. D(H 20,O 39,C 35,C 21) 65.03 -0.001177 -2.89 62.14 254. D(H 38,O 39,C 35,O 34) -175.60 0.000454 -5.13 -180.73 255. D(H 38,O 39,C 35,C 21) 4.10 -0.000419 -4.99 -0.89 256. D(C 35,O 39,H 38,C 0) 51.21 -0.000629 -0.06 51.15 257. D(H 38,O 39,H 20,C 6) 73.72 -0.000282 3.38 77.11 258. D(C 35,O 39,H 20,H 38) -109.31 -0.000102 0.35 -108.96 259. D(C 35,O 39,H 20,C 6) -35.59 -0.000384 3.73 -31.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.175 %) Internal coordinates : 0.000 s ( 0.319 %) B/P matrices and projection : 0.010 s (40.698 %) Hessian update/contruction : 0.002 s ( 9.147 %) Making the step : 0.011 s (42.526 %) Converting the step to Cartesian: 0.001 s ( 2.725 %) Storing new data : 0.000 s ( 0.163 %) Checking convergence : 0.000 s ( 0.259 %) Final printing : 0.001 s ( 3.984 %) Total time : 0.025 s Time for energy+gradient : 69.983 s Time for complete geometry iter : 70.403 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.111964 1.462708 2.037252 C -2.338570 0.848626 1.929682 C -2.392820 -0.566806 1.847593 C -1.242034 -1.310579 1.830160 C 0.034305 -0.688035 1.868463 C 0.097714 0.726520 1.986152 C 1.371996 1.362283 2.031156 C 2.520117 0.623117 1.926547 C 2.455918 -0.789006 1.797264 C 1.245469 -1.430203 1.782617 H -1.108673 2.547632 2.173092 C -3.540069 1.771741 1.926188 O -3.423008 2.946213 2.156809 O -4.747075 1.254504 1.652192 H -4.700371 0.321897 1.406941 H -3.335006 -1.110415 1.778364 H -1.298861 -2.397559 1.774635 H 1.198668 -2.515718 1.694539 H 3.378055 -1.361674 1.710073 H 3.491137 1.114924 1.943172 H 1.419760 2.441827 2.159059 C 0.416229 1.244781 -1.264930 C -0.957966 0.977010 -1.233867 C -1.419008 -0.349980 -1.300323 C -0.518866 -1.404236 -1.388255 C 0.847824 -1.144251 -1.389691 C 1.318333 0.176563 -1.346924 C 2.742997 0.397777 -1.343098 N 3.890705 0.505866 -1.288601 C 1.770105 -2.251697 -1.416006 N 2.487693 -3.156203 -1.407421 C -2.829365 -0.640367 -1.235525 N -3.948708 -0.906049 -1.137610 C -1.933998 2.036356 -1.151123 O 1.779708 2.938284 -2.182451 C 0.982177 2.654142 -1.337351 N -2.744597 2.855063 -1.068995 H -0.879946 -2.428342 -1.434124 H -0.078714 3.178730 0.197828 O 0.561901 3.545185 -0.432452 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.101308 2.764117 3.849849 1 C 6.0000 0 12.011 -4.419257 1.603670 3.646570 2 C 6.0000 0 12.011 -4.521774 -1.071109 3.491444 3 C 6.0000 0 12.011 -2.347105 -2.476636 3.458501 4 C 6.0000 0 12.011 0.064827 -1.300198 3.530883 5 C 6.0000 0 12.011 0.184652 1.372924 3.753284 6 C 6.0000 0 12.011 2.592696 2.574342 3.838329 7 C 6.0000 0 12.011 4.762330 1.177521 3.640647 8 C 6.0000 0 12.011 4.641013 -1.491005 3.396337 9 C 6.0000 0 12.011 2.353595 -2.702692 3.368659 10 H 1.0000 0 1.008 -2.095089 4.814326 4.106549 11 C 6.0000 0 12.011 -6.689760 3.348105 3.639967 12 O 8.0000 0 15.999 -6.468548 5.567535 4.075778 13 O 8.0000 0 15.999 -8.970671 2.370670 3.122191 14 H 1.0000 0 1.008 -8.882414 0.608296 2.658733 15 H 1.0000 0 1.008 -6.302249 -2.098380 3.360621 16 H 1.0000 0 1.008 -2.454492 -4.530731 3.353574 17 H 1.0000 0 1.008 2.265155 -4.754018 3.202215 18 H 1.0000 0 1.008 6.383599 -2.573190 3.231569 19 H 1.0000 0 1.008 6.597292 2.106901 3.672063 20 H 1.0000 0 1.008 2.682957 4.614384 4.080030 21 C 6.0000 0 12.011 0.786558 2.352294 -2.390371 22 C 6.0000 0 12.011 -1.810292 1.846282 -2.331671 23 C 6.0000 0 12.011 -2.681537 -0.661366 -2.457254 24 C 6.0000 0 12.011 -0.980515 -2.653621 -2.623422 25 C 6.0000 0 12.011 1.602156 -2.162321 -2.626136 26 C 6.0000 0 12.011 2.491288 0.333655 -2.545318 27 C 6.0000 0 12.011 5.183513 0.751690 -2.538087 28 N 7.0000 0 14.007 7.352368 0.955947 -2.435103 29 C 6.0000 0 12.011 3.345014 -4.255091 -2.675864 30 N 7.0000 0 14.007 4.701058 -5.964360 -2.659640 31 C 6.0000 0 12.011 -5.346725 -1.210118 -2.334804 32 N 7.0000 0 14.007 -7.461976 -1.712184 -2.149772 33 C 6.0000 0 12.011 -3.654726 3.848156 -2.175307 34 O 8.0000 0 15.999 3.363160 5.552551 -4.124234 35 C 6.0000 0 12.011 1.856046 5.015601 -2.527227 36 N 7.0000 0 14.007 -5.186536 5.395287 -2.020108 37 H 1.0000 0 1.008 -1.662856 -4.588902 -2.710102 38 H 1.0000 0 1.008 -0.148748 6.006929 0.373841 39 O 8.0000 0 15.999 1.061839 6.699429 -0.817216 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375947001391 0.00000000 0.00000000 C 2 1 0 1.418847912348 118.93594813 0.00000000 C 3 2 1 1.370332113290 120.66972857 357.82741564 C 4 3 2 1.420588148324 121.08521724 358.82005565 C 1 2 3 1.417005263032 121.75862243 3.91055687 C 6 1 2 1.424785913453 122.04220555 176.86676818 C 7 6 1 1.369485532564 120.43414977 182.57974448 C 8 7 6 1.419481078046 120.39661322 358.80585532 C 9 8 7 1.369867444786 120.43651965 359.65561053 H 1 2 3 1.093399720956 117.07998855 184.41598956 C 2 1 3 1.515174020505 115.79704754 179.29056027 O 12 2 1 1.202611043508 121.15544680 351.88604246 O 12 2 1 1.341443518516 118.62420440 171.53571475 H 14 12 2 0.965446386336 112.38487072 355.15614582 H 3 2 1 1.089962410141 122.29413429 178.92120393 H 4 3 2 1.089879834483 119.88002040 179.52516661 H 10 9 8 1.090087365659 120.32534750 180.69062447 H 9 8 7 1.088984439811 119.48149332 179.69168326 H 8 7 6 1.088590965373 120.18558469 178.88161899 H 7 6 1 1.088143293610 119.05578305 3.14315691 C 6 1 2 3.307503821429 92.07741783 94.03931863 C 22 6 1 1.400384178263 81.58948151 317.93136440 C 23 22 6 1.406371002277 120.07045542 273.99756798 C 24 23 22 1.389043589955 120.44368173 0.42122797 C 25 24 23 1.391199867317 119.65934827 0.99101817 C 22 6 1 1.400572969475 90.00358136 198.40641688 C 27 22 6 1.441741117689 121.28439463 262.16086588 N 28 27 22 1.154074400571 175.71150632 139.38914363 C 26 25 24 1.441433745978 119.01280508 177.01951600 N 30 26 25 1.154615454686 177.99526932 312.24406190 C 24 23 22 1.441398494263 120.57931290 178.43926537 N 32 24 23 1.154600549856 177.14089331 237.88689233 C 23 22 6 1.442809748568 121.64859802 94.78700639 O 22 6 1 2.359845810122 123.38494878 97.88561888 C 35 22 6 1.196237836791 33.86594559 316.75328064 N 34 23 22 1.155030607408 177.79882983 201.62246184 H 25 24 23 1.086865598482 120.16794603 179.67922038 H 36 35 22 1.938416635425 149.32826556 179.39829951 O 39 36 35 0.970530986146 39.34048888 0.81594010 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.600163007419 0.00000000 0.00000000 C 2 1 0 2.681233980024 118.93594813 0.00000000 C 3 2 1 2.589552406635 120.66972857 357.82741564 C 4 3 2 2.684522549427 121.08521724 358.82005565 C 1 2 3 2.677751877456 121.75862243 3.91055687 C 6 1 2 2.692455175894 122.04220555 176.86676818 C 7 6 1 2.587952600914 120.43414977 182.57974448 C 8 7 6 2.682430489791 120.39661322 358.80585532 C 9 8 7 2.588674310419 120.43651965 359.65561053 H 1 2 3 2.066226027513 117.07998855 184.41598956 C 2 1 3 2.863263943987 115.79704754 179.29056027 O 12 2 1 2.272605517860 121.15544680 351.88604246 O 12 2 1 2.534960874120 118.62420440 171.53571475 H 14 12 2 1.824429267160 112.38487072 355.15614582 H 3 2 1 2.059730451435 122.29413429 178.92120393 H 4 3 2 2.059574406057 119.88002040 179.52516661 H 10 9 8 2.059966583142 120.32534750 180.69062447 H 9 8 7 2.057882355344 119.48149332 179.69168326 H 8 7 6 2.057138796416 120.18558469 178.88161899 H 7 6 1 2.056292819385 119.05578305 3.14315691 C 6 1 2 6.250276409399 92.07741783 94.03931863 C 22 6 1 2.646342579194 81.58948151 317.93136440 C 23 22 6 2.657656036992 120.07045542 273.99756798 C 24 23 22 2.624911973093 120.44368173 0.42122797 C 25 24 23 2.628986746777 119.65934827 0.99101817 C 22 6 1 2.646699342881 90.00358136 198.40641688 C 27 22 6 2.724495868446 121.28439463 262.16086588 N 28 27 22 2.180884555248 175.71150632 139.38914363 C 26 25 24 2.723915020090 119.01280508 177.01951600 N 30 26 25 2.181906999349 177.99526932 312.24406190 C 24 23 22 2.723848404003 120.57931290 178.43926537 N 32 24 23 2.181878833303 177.14089331 237.88689233 C 23 22 6 2.726515288146 121.64859802 94.78700639 O 22 6 1 4.459462299411 123.38494878 97.88561888 C 35 22 6 2.260561902570 33.86594559 316.75328064 N 34 23 22 2.182691524297 177.79882983 201.62246184 H 25 24 23 2.053878325512 120.16794603 179.67922038 H 36 35 22 3.663076574390 149.32826556 179.39829951 O 39 36 35 1.834037768300 39.34048888 0.81594010 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18258 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48019 la=0 lb=0: 4880 shell pairs la=1 lb=0: 6576 shell pairs la=1 lb=1: 2239 shell pairs la=2 lb=0: 2478 shell pairs la=2 lb=1: 1745 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.10 MB left = 4066.90 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2838.281610347336 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.302e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209844 Total number of batches ... 3298 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26515 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59244 Total number of batches ... 484 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129914 Total number of batches ... 1032 Average number of points per batch ... 125 Average number of grid points per atom ... 3248 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2246043231939439 0.00e+00 2.38e-03 3.35e-02 1.30e-01 0.700 4.1 2 -1364.2440448076836219 -1.94e-02 2.08e-03 2.98e-02 1.07e-01 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.2601837755642009 -1.61e-02 1.86e-03 2.74e-02 8.52e-02 0.700 2.0 4 -1364.2729568273912264 -1.28e-02 4.96e-03 7.17e-02 6.40e-02 0.000 2.0 5 -1364.3103746079873417 -3.74e-02 6.35e-04 8.83e-03 6.82e-03 0.000 2.0 6 -1364.3107690308238489 -3.94e-04 3.53e-04 4.59e-03 3.42e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -1364.3108728303482167 -1.04e-04 1.67e-04 2.14e-03 1.98e-03 1.9 *** Restarting incremental Fock matrix formation *** 8 -1364.3109122052696875 -3.94e-05 9.88e-05 1.49e-03 4.93e-04 4.1 9 -1364.3109213585262296 -9.15e-06 1.30e-04 2.11e-03 2.67e-04 3.0 10 -1364.3109241191054934 -2.76e-06 3.58e-05 4.03e-04 1.24e-04 2.9 11 -1364.3109250830189012 -9.64e-07 1.11e-05 8.70e-05 2.45e-05 3.5 12 -1364.3109251079617934 -2.49e-08 5.90e-06 5.25e-05 2.57e-05 2.8 13 -1364.3109251338223658 -2.59e-08 2.94e-06 3.46e-05 5.50e-06 2.3 14 -1364.3109251373257393 -3.50e-09 1.15e-06 8.94e-06 4.70e-06 2.3 15 -1364.3109251380187743 -6.93e-10 5.16e-07 5.67e-06 1.41e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.733 sec) Old exchange energy : -55.874753258 Eh New exchange energy : -55.874829116 Eh Exchange energy change after final integration : -0.000075859 Eh Total energy after final integration : -1364.311000996 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31100099647415 Eh -37124.78972 eV Components: Nuclear Repulsion : 2838.28161034733648 Eh 77233.56910 eV Electronic Energy : -4202.59253548527158 Eh -114358.35676 eV One Electron Energy: -7491.38655267765625 Eh -203850.99168 eV Two Electron Energy: 3288.79401719238467 Eh 89492.63493 eV Virial components: Potential Energy : -2721.72748857617898 Eh -74061.97020 eV Kinetic Energy : 1357.41648757970506 Eh 36937.18048 eV Virial Ratio : 2.00507914371149 DFT components: N(Alpha) : 100.999653400641 electrons N(Beta) : 100.999653400641 electrons N(Total) : 201.999306801281 electrons E(X) : -120.657893030630 Eh E(C) : -8.583584229797 Eh E(XC) : -129.241477260427 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.9303e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.6735e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 5.1581e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.9767e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.4123e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 3.1057e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 47 sec Finished LeanSCF after 48.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 63.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6201, 0.9844, 0.2046) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110265239 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.421266235428 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.1 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000138658 0.000633705 0.001310031 2 C : -0.000618084 0.000182621 0.001139737 3 C : -0.000583329 -0.000798022 0.001069382 4 C : -0.000505216 -0.001094244 0.001086832 5 C : 0.000030236 -0.000714820 0.001331889 6 C : 0.000209259 0.000371432 0.001424437 7 C : 0.000729716 0.000712146 0.001211241 8 C : 0.000957412 0.000275333 0.000983799 9 C : 0.000921408 -0.000431285 0.001017064 10 C : 0.000560844 -0.000968383 0.001133559 11 H : -0.000042657 0.000282073 0.000233651 12 C : -0.000853711 0.000517064 0.000572184 13 O : -0.000388815 0.000631091 0.000453046 14 O : -0.000864795 0.000068520 0.000243276 15 H : -0.000265627 0.000103134 0.000065676 16 H : -0.000188081 -0.000247223 0.000156935 17 H : -0.000121941 -0.000306326 0.000147500 18 H : 0.000097130 -0.000297510 0.000184594 19 H : 0.000233086 -0.000127877 0.000125286 20 H : 0.000218819 0.000109432 0.000119046 21 H : 0.000170443 0.000234419 0.000197817 22 C : 0.000188057 0.000638843 -0.001208296 23 C : -0.000450160 0.000318700 -0.001343189 24 C : -0.000542169 -0.000461384 -0.001306770 25 C : -0.000287220 -0.000901217 -0.001114092 26 C : 0.000147231 -0.000746660 -0.001145479 27 C : 0.000506809 -0.000072650 -0.001253178 28 C : 0.001192488 0.000152933 -0.000799628 29 N : 0.001221789 0.000162157 -0.000410852 30 C : 0.000400119 -0.001064355 -0.000675986 31 N : 0.000450660 -0.000943492 -0.000288618 32 C : -0.000944871 -0.000627515 -0.000953787 33 N : -0.000992439 -0.000597415 -0.000617225 34 C : -0.000727649 0.000916413 -0.001017600 35 O : 0.000284169 0.000746330 -0.000532181 36 C : 0.000357293 0.001101551 -0.000517076 37 N : -0.000662135 0.000984694 -0.000780913 38 H : -0.000092511 -0.000294607 -0.000154576 39 H : 0.000163365 0.000456202 -0.000114840 40 O : 0.000229736 0.001096188 0.000027303 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0075652914 RMS gradient ... 0.0006906135 MAX gradient ... 0.0014244373 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000302980 -0.002266208 -0.000418186 2 C : 0.000393790 -0.000668740 0.001385148 3 C : 0.002225070 0.002859598 0.000879758 4 C : -0.001131916 -0.000733574 0.000216119 5 C : 0.000221359 0.000305113 -0.000210202 6 C : 0.000333961 0.000252259 0.000005857 7 C : 0.000055774 0.001173999 -0.000085980 8 C : -0.000266789 -0.000219256 -0.000112643 9 C : -0.000204478 0.000050908 0.000085865 10 C : 0.000164788 -0.000090797 0.000145190 11 H : -0.001229024 0.001165520 0.000481765 12 C : -0.002798014 -0.002016292 -0.002581927 13 O : 0.000184886 0.000705554 -0.000323919 14 O : 0.001326669 0.001079375 -0.000292721 15 H : -0.001184741 0.002697933 0.002126701 16 H : 0.001643665 -0.002490580 -0.001767780 17 H : -0.000061972 0.000030209 -0.000099042 18 H : 0.000076908 0.000012778 -0.000291211 19 H : -0.000009078 -0.000025901 -0.000049948 20 H : -0.000033807 -0.000051409 -0.000060544 21 H : -0.000554430 -0.001318656 0.000332981 22 C : -0.000292889 0.000124568 0.000542133 23 C : 0.000024689 0.000584400 -0.000076168 24 C : -0.000398509 -0.000276823 -0.000135115 25 C : 0.000138213 0.000039650 -0.000214259 26 C : 0.000034211 0.000272276 0.000104085 27 C : -0.000031413 -0.000502631 -0.000233587 28 C : -0.000256290 -0.000107407 -0.000542035 29 N : -0.000061440 0.000110674 0.000371171 30 C : -0.000024493 -0.000084579 -0.000023099 31 N : 0.000057083 0.000104718 0.000166107 32 C : -0.000468006 -0.000252451 0.000625873 33 N : 0.000685469 -0.000884794 -0.000551980 34 C : -0.001173118 0.000455694 0.000046831 35 O : -0.000529988 0.000510754 -0.000544213 36 C : 0.001540397 -0.000578274 0.000734023 37 N : -0.000633842 -0.000514823 0.000615330 38 H : 0.000011208 0.000033965 -0.000045490 39 H : 0.000477247 0.001258921 0.001312268 40 O : 0.001445870 -0.000745670 -0.001517156 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : 0.0001826992 0.0001393817 -0.0002010634 Norm of the Cartesian gradient ... 0.0098977783 RMS gradient ... 0.0009035394 MAX gradient ... 0.0028595978 ------- TIMINGS ------- Total SCF gradient time .... 16.674 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.8%) RI-J Coulomb gradient .... 0.945 sec ( 5.7%) COSX gradient .... 14.126 sec ( 84.7%) XC gradient .... 1.432 sec ( 8.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.6 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.421266235 Eh Current gradient norm .... 0.009897778 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.079979336 Lowest eigenvalues of augmented Hessian: -0.018707684 -0.001209499 0.000084416 0.000566098 0.000894056 Length of the computed step .... 12.463175766 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.019591 iter: 5 x= -0.020679 g= 467.954171 f(x)= 0.001520 The output lambda is .... -0.020679 (8 iterations) The final length of the internal step .... 0.700000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0434958836 Transforming coordinates: Iter 0: RMS(Cart)= 0.1398302172 RMS(Int)= 0.6748263307 Iter 5: RMS(Cart)= 0.0000545239 RMS(Int)= 0.0000265641 Iter 10: RMS(Cart)= 0.0000016531 RMS(Int)= 0.0000008172 Iter 15: RMS(Cart)= 0.0000000502 RMS(Int)= 0.0000000252 done Storing new coordinates .... done The predicted energy change is .... -0.005850466 Previously predicted energy change .... -0.000910044 Actually observed energy change .... -0.000813592 Ratio of predicted to observed change .... 0.894013501 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008135919 0.0000050000 NO RMS gradient 0.0012414007 0.0001000000 NO MAX gradient 0.0070595880 0.0003000000 NO RMS step 0.0434958836 0.0020000000 NO MAX step 0.2436005849 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1190 Max(Angles) 13.96 Max(Dihed) 6.99 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3759 -0.000843 -0.0017 1.3743 2. B(C 2,C 1) 1.4188 0.000737 -0.0010 1.4178 3. B(C 3,C 2) 1.3703 -0.000571 -0.0010 1.3693 4. B(C 4,C 3) 1.4206 -0.000395 -0.0028 1.4178 5. B(C 5,C 4) 1.4209 -0.000481 0.0044 1.4253 6. B(C 5,C 0) 1.4170 0.000208 0.0480 1.4650 7. B(C 6,C 5) 1.4248 -0.000358 0.0189 1.4437 8. B(C 7,C 6) 1.3695 -0.000112 -0.0007 1.3688 9. B(C 8,C 7) 1.4195 -0.000241 -0.0045 1.4150 10. B(C 9,C 8) 1.3699 -0.000403 -0.0041 1.3658 11. B(C 9,C 4) 1.4231 0.000190 0.0029 1.4260 12. B(H 10,C 0) 1.0934 0.000799 0.1190 1.2124 13. B(C 11,C 1) 1.5152 0.003465 0.0003 1.5155 14. B(O 12,C 11) 1.2026 0.000644 -0.0012 1.2014 15. B(O 13,C 11) 1.3414 -0.001957 0.0012 1.3427 16. B(H 14,O 13) 0.9654 -0.003202 0.0037 0.9692 17. B(H 15,C 2) 1.0900 -0.000178 -0.0026 1.0874 18. B(H 16,C 3) 1.0899 -0.000022 0.0003 1.0902 19. B(H 17,C 9) 1.0901 -0.000002 -0.0005 1.0896 20. B(H 18,C 8) 1.0890 0.000009 -0.0000 1.0890 21. B(H 19,C 7) 1.0886 -0.000054 0.0000 1.0886 22. B(H 20,C 6) 1.0881 -0.000824 -0.0051 1.0830 23. B(C 22,C 21) 1.4004 0.003359 0.0008 1.4012 24. B(C 23,C 22) 1.4064 0.002262 -0.0012 1.4052 25. B(C 24,C 23) 1.3890 -0.000329 -0.0009 1.3882 26. B(C 25,C 24) 1.3912 -0.001319 0.0027 1.3939 27. B(C 26,C 25) 1.4028 -0.001180 0.0018 1.4046 28. B(C 26,C 21) 1.4006 0.000283 0.0011 1.4016 29. B(C 27,C 26) 1.4417 -0.000321 -0.0012 1.4406 30. B(N 28,C 27) 1.1541 -0.000033 -0.0004 1.1537 31. B(C 29,C 25) 1.4414 -0.000046 -0.0006 1.4408 32. B(C 29,H 17) 3.1736 0.000709 0.0228 3.1964 33. B(N 30,C 29) 1.1546 -0.000044 -0.0001 1.1545 34. B(C 31,C 23) 1.4414 0.000113 0.0025 1.4439 35. B(N 32,H 15) 2.9869 -0.000546 0.0077 2.9946 36. B(N 32,C 31) 1.1546 -0.000453 0.0013 1.1559 37. B(C 33,C 22) 1.4428 0.001211 0.0019 1.4447 38. B(C 35,O 34) 1.1962 0.000153 -0.0007 1.1955 39. B(C 35,C 21) 1.5205 0.001876 0.0012 1.5216 40. B(N 36,C 33) 1.1550 0.000123 -0.0002 1.1549 41. B(H 37,C 24) 1.0869 -0.000033 -0.0002 1.0867 42. B(H 38,C 0) 2.7195 -0.000550 -0.0232 2.6963 43. B(H 38,C 6) 2.9606 -0.000785 -0.0251 2.9355 44. B(H 38,H 10) 2.3153 0.000244 -0.0418 2.2735 45. B(H 38,H 20) 2.5758 0.000316 -0.0414 2.5345 46. B(O 39,H 20) 2.9444 -0.000180 0.0643 3.0086 47. B(O 39,H 38) 0.9705 -0.000503 -0.0414 0.9292 48. B(O 39,C 35) 1.3377 -0.000521 0.0030 1.3407 49. A(C 1,C 0,H 38) 124.57 -0.000627 2.25 126.82 50. A(C 5,C 0,H 10) 121.16 -0.000073 3.72 124.88 51. A(C 5,C 0,H 38) 88.80 -0.000388 -2.47 86.33 52. A(C 1,C 0,H 10) 117.08 -0.001040 -2.43 114.65 53. A(H 10,C 0,H 38) 57.10 0.000432 0.60 57.70 54. A(C 1,C 0,C 5) 121.76 0.001115 -1.25 120.51 55. A(C 0,C 1,C 2) 118.94 -0.001766 0.59 119.52 56. A(C 0,C 1,C 11) 115.80 -0.004969 2.33 118.13 57. A(C 2,C 1,C 11) 125.26 0.006740 -2.89 122.37 58. A(C 3,C 2,H 15) 117.03 -0.003720 0.71 117.74 59. A(C 1,C 2,C 3) 120.67 0.001015 0.29 120.96 60. A(C 1,C 2,H 15) 122.29 0.002691 -1.01 121.29 61. A(C 2,C 3,C 4) 121.09 0.000101 0.38 121.47 62. A(C 4,C 3,H 16) 119.03 0.000014 -0.20 118.83 63. A(C 2,C 3,H 16) 119.88 -0.000117 -0.18 119.70 64. A(C 5,C 4,C 9) 119.09 0.000316 0.52 119.61 65. A(C 3,C 4,C 9) 122.31 0.000213 -0.72 121.59 66. A(C 3,C 4,C 5) 118.59 -0.000530 0.20 118.80 67. A(C 0,C 5,C 4) 118.82 0.000056 -0.59 118.23 68. A(C 0,C 5,C 6) 122.04 0.000209 1.84 123.89 69. A(C 4,C 5,C 6) 119.13 -0.000269 -1.30 117.83 70. A(C 5,C 6,H 20) 119.06 0.000121 -4.13 114.93 71. A(C 7,C 6,H 20) 120.51 -0.000233 3.93 124.44 72. A(H 20,C 6,H 38) 59.04 0.000448 -0.63 58.42 73. A(C 7,C 6,H 38) 134.00 -0.000461 1.00 135.00 74. A(C 5,C 6,H 38) 79.40 -0.000202 -2.26 77.13 75. A(C 5,C 6,C 7) 120.43 0.000115 0.22 120.66 76. A(C 6,C 7,H 19) 120.19 -0.000013 -0.20 119.99 77. A(C 6,C 7,C 8) 120.40 0.000097 0.38 120.78 78. A(C 8,C 7,H 19) 119.42 -0.000083 -0.18 119.24 79. A(C 9,C 8,H 18) 120.08 0.000008 0.10 120.19 80. A(C 7,C 8,C 9) 120.44 -0.000074 -0.14 120.29 81. A(C 7,C 8,H 18) 119.48 0.000066 0.05 119.53 82. A(C 4,C 9,C 8) 120.48 -0.000179 0.28 120.76 83. A(C 4,C 9,H 17) 119.19 0.000325 0.04 119.23 84. A(C 8,C 9,H 17) 120.33 -0.000149 -0.34 119.99 85. A(C 0,H 10,H 38) 99.54 -0.000696 -3.50 96.05 86. A(C 1,C 11,O 13) 118.62 0.007060 -1.76 116.86 87. A(C 1,C 11,O 12) 121.16 -0.003598 0.85 122.00 88. A(O 12,C 11,O 13) 120.22 -0.003459 0.91 121.13 89. A(C 11,O 13,H 14) 112.38 0.001602 -0.67 111.72 90. A(H 38,H 20,O 39) 18.76 -0.000072 -1.12 17.65 91. A(C 6,H 20,O 39) 104.80 -0.000474 1.33 106.13 92. A(C 6,H 20,H 38) 99.72 -0.000372 0.18 99.90 93. A(C 26,C 21,C 35) 117.67 -0.005230 2.15 119.83 94. A(C 22,C 21,C 35) 122.93 0.006061 -1.89 121.04 95. A(C 22,C 21,C 26) 119.18 -0.000831 0.01 119.19 96. A(C 23,C 22,C 33) 118.28 -0.001865 -0.40 117.88 97. A(C 21,C 22,C 33) 121.65 0.003580 0.31 121.96 98. A(C 21,C 22,C 23) 120.07 -0.001717 0.23 120.30 99. A(C 24,C 23,C 31) 118.95 -0.002970 0.31 119.25 100. A(C 22,C 23,C 31) 120.58 0.002288 -0.24 120.34 101. A(C 22,C 23,C 24) 120.44 0.000692 -0.13 120.31 102. A(C 25,C 24,H 37) 120.16 -0.000224 0.04 120.20 103. A(C 23,C 24,H 37) 120.17 -0.000243 -0.04 120.13 104. A(C 23,C 24,C 25) 119.66 0.000463 -0.02 119.64 105. A(C 26,C 25,C 29) 120.62 0.000042 0.06 120.69 106. A(C 24,C 25,C 29) 119.01 0.000059 -0.21 118.80 107. A(C 24,C 25,C 26) 120.36 -0.000103 0.14 120.50 108. A(C 25,C 26,C 27) 118.42 -0.000508 0.37 118.79 109. A(C 21,C 26,C 27) 121.28 -0.000984 -0.15 121.13 110. A(C 21,C 26,C 25) 120.26 0.001475 -0.29 119.97 111. L(C 26,C 27,N 28,C 21, 2) 173.57 -0.000165 0.33 173.90 112. L(C 26,C 27,N 28,C 21, 1) 183.12 -0.000390 -0.75 182.36 113. L(C 25,C 29,N 30,C 24, 2) 182.86 0.000098 0.01 182.87 114. L(C 25,C 29,N 30,C 24, 1) 178.62 0.000230 0.32 178.94 115. L(C 23,C 31,N 32,C 24, 2) 175.47 0.000610 -0.90 174.58 116. L(C 23,C 31,N 32,C 24, 1) 178.32 -0.002050 0.19 178.51 117. L(C 22,C 33,N 36,C 21, 2) 181.81 0.000313 -0.08 181.73 118. L(C 22,C 33,N 36,C 21, 1) 182.03 0.001723 0.69 182.72 119. A(O 34,C 35,O 39) 121.95 -0.001587 -0.33 121.62 120. A(C 21,C 35,O 39) 117.92 0.002585 0.15 118.07 121. A(C 21,C 35,O 34) 120.13 -0.001001 0.19 120.33 122. A(C 0,H 38,C 6) 51.70 0.000154 4.63 56.33 123. A(C 0,H 38,H 10) 23.36 0.000264 2.89 26.25 124. A(C 0,H 38,H 20) 61.67 0.000061 5.25 66.93 125. A(C 0,H 38,O 39) 158.17 -0.000145 13.96 172.13 126. A(C 6,H 38,H 10) 61.47 0.000263 7.87 69.35 127. A(C 6,H 38,H 20) 21.24 -0.000076 0.45 21.69 128. A(C 6,H 38,O 39) 108.08 -0.000264 8.38 116.46 129. A(H 10,H 38,H 20) 62.05 0.000102 7.44 69.49 130. A(H 10,H 38,O 39) 161.91 -0.000111 8.22 170.13 131. A(H 20,H 38,O 39) 102.62 -0.000139 7.26 109.88 132. A(H 20,O 39,H 38) 58.62 0.000211 -6.14 52.47 133. A(H 20,O 39,C 35) 104.73 -0.001048 3.66 108.39 134. A(C 35,O 39,H 38) 113.28 -0.000347 -1.85 111.43 135. D(C 2,C 1,C 0,C 5) 3.91 0.000117 2.46 6.37 136. D(C 2,C 1,C 0,H 38) 117.28 0.000039 0.01 117.29 137. D(C 11,C 1,C 0,H 10) 3.71 0.000282 1.77 5.47 138. D(C 2,C 1,C 0,H 10) -175.58 -0.000143 2.15 -173.44 139. D(C 11,C 1,C 0,C 5) -176.80 0.000542 2.08 -174.72 140. D(C 3,C 2,C 1,C 0) -2.17 -0.000248 -2.79 -4.96 141. D(H 15,C 2,C 1,C 0) 178.92 0.000675 -3.45 175.47 142. D(H 15,C 2,C 1,C 11) -0.30 0.000305 -3.84 -4.14 143. D(C 3,C 2,C 1,C 11) 178.61 -0.000619 -3.18 175.43 144. D(C 4,C 3,C 2,H 15) 177.78 -0.000669 1.16 178.95 145. D(H 16,C 3,C 2,C 1) 179.53 0.000442 1.18 180.70 146. D(H 16,C 3,C 2,H 15) -1.51 -0.000368 1.69 0.17 147. D(C 4,C 3,C 2,C 1) -1.18 0.000142 0.66 -0.52 148. D(C 5,C 4,C 3,C 2) 2.79 0.000129 1.86 4.65 149. D(C 5,C 4,C 3,H 16) -177.91 -0.000170 1.35 -176.56 150. D(C 9,C 4,C 3,C 2) -176.71 0.000366 2.28 -174.42 151. D(C 9,C 4,C 3,H 16) 2.59 0.000067 1.77 4.36 152. D(C 6,C 5,C 0,H 10) -3.66 0.000059 -1.55 -5.21 153. D(C 0,C 5,C 4,C 9) 178.43 -0.000510 -2.56 175.87 154. D(C 6,C 5,C 4,C 3) 179.74 0.000012 -0.18 179.57 155. D(C 6,C 5,C 4,C 9) -0.74 -0.000218 -0.60 -1.34 156. D(C 0,C 5,C 4,C 3) -1.08 -0.000281 -2.14 -3.22 157. D(C 4,C 5,C 0,H 38) -133.17 0.000646 -0.24 -133.41 158. D(C 4,C 5,C 0,H 10) 177.20 0.000364 0.48 177.67 159. D(C 6,C 5,C 0,C 1) 176.87 -0.000207 -2.06 174.81 160. D(C 4,C 5,C 0,C 1) -2.28 0.000098 -0.03 -2.31 161. D(H 38,C 6,C 5,C 0) -42.21 -0.000356 -0.26 -42.47 162. D(H 20,C 6,C 5,C 0) 3.14 -0.000020 1.44 4.59 163. D(H 20,C 6,C 5,C 4) -177.71 -0.000324 -0.59 -178.30 164. D(C 7,C 6,C 5,C 4) 1.72 -0.000011 0.77 2.49 165. D(C 7,C 6,C 5,C 0) -177.42 0.000292 2.80 -174.62 166. D(H 19,C 7,C 6,H 20) -1.69 0.000204 0.65 -1.04 167. D(H 19,C 7,C 6,C 5) 178.88 -0.000115 -0.67 178.21 168. D(C 8,C 7,C 6,H 38) -106.89 0.000732 -0.12 -107.02 169. D(C 8,C 7,C 6,H 20) 178.23 0.000446 0.90 179.14 170. D(C 8,C 7,C 6,C 5) -1.19 0.000126 -0.42 -1.62 171. D(H 18,C 8,C 7,H 19) -0.38 -0.000031 0.02 -0.37 172. D(H 18,C 8,C 7,C 6) 179.69 -0.000271 -0.23 179.46 173. D(C 9,C 8,C 7,H 19) 179.58 0.000222 0.12 179.70 174. D(C 9,C 8,C 7,C 6) -0.34 -0.000017 -0.13 -0.48 175. D(H 17,C 9,C 8,H 18) 0.65 -0.000252 -0.68 -0.03 176. D(C 4,C 9,C 8,H 18) -178.71 0.000034 0.41 -178.30 177. D(C 4,C 9,C 8,C 7) 1.33 -0.000221 0.30 1.63 178. D(H 17,C 9,C 4,C 5) 179.86 0.000620 1.14 181.00 179. D(H 17,C 9,C 4,C 3) -0.64 0.000378 0.71 0.07 180. D(H 17,C 9,C 8,C 7) -179.31 -0.000507 -0.79 -180.10 181. D(C 8,C 9,C 4,C 3) 178.73 0.000093 -0.37 178.36 182. D(C 8,C 9,C 4,C 5) -0.76 0.000335 0.06 -0.71 183. D(H 38,H 10,C 0,C 5) 65.15 -0.000104 -2.45 62.70 184. D(H 38,H 10,C 0,C 1) -115.36 0.000160 -2.16 -117.51 185. D(O 12,C 11,C 1,C 2) 171.13 0.001354 0.06 171.19 186. D(O 12,C 11,C 1,C 0) -8.11 0.000975 -0.08 -8.20 187. D(O 13,C 11,C 1,C 2) -9.22 0.001777 -2.33 -11.56 188. D(O 13,C 11,C 1,C 0) 171.54 0.001398 -2.48 169.06 189. D(H 14,O 13,C 11,O 12) 174.81 0.001451 -5.56 169.25 190. D(H 14,O 13,C 11,C 1) -4.84 0.001033 -3.16 -8.00 191. D(O 39,H 20,C 6,C 5) -73.13 0.000043 4.13 -69.00 192. D(O 39,H 20,C 6,C 7) 107.43 -0.000272 2.81 110.24 193. D(O 39,H 20,C 6,H 38) -18.49 0.000077 2.18 -16.31 194. D(H 38,H 20,C 6,C 7) 125.93 -0.000349 0.63 126.55 195. D(H 38,H 20,C 6,C 5) -54.64 -0.000034 1.95 -52.69 196. D(C 23,C 22,C 21,C 35) 173.70 -0.000855 0.21 173.91 197. D(C 23,C 22,C 21,C 26) -0.73 -0.000550 -0.24 -0.97 198. D(C 33,C 22,C 21,C 35) -5.51 -0.000737 -0.02 -5.53 199. D(C 33,C 22,C 21,C 26) -179.94 -0.000432 -0.47 -180.41 200. D(C 31,C 23,C 22,C 33) -2.32 0.000857 0.22 -2.10 201. D(C 31,C 23,C 22,C 21) 178.44 0.000928 0.28 178.72 202. D(C 24,C 23,C 22,C 33) 179.66 0.000576 0.98 180.64 203. D(C 24,C 23,C 22,C 21) 0.42 0.000647 1.04 1.46 204. D(H 37,C 24,C 23,C 31) 1.63 -0.000622 -0.14 1.49 205. D(H 37,C 24,C 23,C 22) 179.68 -0.000243 -0.82 178.86 206. D(C 25,C 24,C 23,C 31) -177.06 -0.000460 0.07 -176.99 207. D(C 25,C 24,C 23,C 22) 0.99 -0.000081 -0.62 0.37 208. D(C 29,C 25,C 24,H 37) -1.67 -0.000544 -0.63 -2.30 209. D(C 29,C 25,C 24,C 23) 177.02 -0.000707 -0.84 176.18 210. D(C 26,C 25,C 24,H 37) 179.23 -0.000407 -0.35 178.88 211. D(C 26,C 25,C 24,C 23) -2.08 -0.000569 -0.55 -2.64 212. D(C 27,C 26,C 25,C 29) 0.59 0.000260 0.75 1.34 213. D(C 27,C 26,C 25,C 24) 179.68 0.000120 0.46 180.14 214. D(C 21,C 26,C 25,C 29) -177.31 0.000804 1.62 -175.69 215. D(C 21,C 26,C 25,C 24) 1.77 0.000664 1.33 3.10 216. D(C 27,C 26,C 21,C 35) 7.08 0.000136 -0.17 6.91 217. D(C 27,C 26,C 21,C 22) -178.20 0.000463 0.02 -178.18 218. D(C 25,C 26,C 21,C 35) -175.08 -0.000412 -1.11 -176.19 219. D(C 25,C 26,C 21,C 22) -0.35 -0.000085 -0.92 -1.27 220. D(O 39,C 35,C 21,C 26) -132.89 0.001708 2.24 -130.64 221. D(O 39,C 35,C 21,C 22) 52.60 0.001790 1.87 54.47 222. D(O 34,C 35,C 21,C 26) 46.96 0.000606 3.02 49.98 223. D(O 34,C 35,C 21,C 22) -127.55 0.000688 2.64 -124.91 224. D(C 0,H 38,H 20,O 39) 163.74 -0.000128 3.18 166.92 225. D(C 6,H 38,H 20,O 39) 107.57 -0.000334 2.80 110.37 226. D(H 10,H 38,H 20,O 39) -169.72 0.000152 5.80 -163.92 227. D(H 10,H 38,H 20,C 6) 82.71 0.000486 3.00 85.71 228. D(C 6,H 38,H 10,C 0) -58.62 0.000016 -0.26 -58.88 229. D(H 20,H 38,H 10,C 0) -82.76 0.000140 0.86 -81.90 230. D(O 39,H 38,H 10,C 0) -116.86 -0.000219 3.41 -113.45 231. D(H 10,H 38,C 6,C 5) 47.77 0.000362 -0.11 47.66 232. D(H 20,H 38,C 6,C 7) -104.10 -0.000216 1.90 -102.20 233. D(H 20,H 38,C 6,C 5) 133.51 0.000005 0.31 133.82 234. D(O 39,H 38,C 6,H 20) 78.14 0.000241 -0.84 77.30 235. D(O 39,H 38,C 6,C 7) -25.97 0.000025 1.07 -24.90 236. D(H 10,H 38,C 6,C 7) 170.16 0.000140 1.48 171.64 237. D(O 39,H 38,C 6,C 5) -148.35 0.000247 -0.52 -148.88 238. D(H 10,H 38,C 0,C 1) 102.28 -0.000805 0.62 102.90 239. D(H 20,H 38,C 0,H 10) 84.55 0.000036 2.37 86.92 240. D(O 39,H 38,H 20,C 6) -107.57 0.000334 -2.80 -110.37 241. D(H 20,H 38,C 0,C 5) -44.50 0.000041 2.04 -42.46 242. D(H 20,H 38,C 0,C 1) -173.18 -0.000769 2.99 -170.18 243. D(O 39,H 38,C 0,H 10) 131.85 0.000151 -1.96 129.89 244. D(C 0,H 38,H 20,C 6) 56.17 0.000206 0.39 56.55 245. D(O 39,H 38,C 0,C 5) 2.81 0.000156 -2.30 0.51 246. D(O 39,H 38,C 0,C 1) -125.87 -0.000654 -1.34 -127.22 247. D(H 20,O 39,H 38,C 6) -21.30 0.000069 0.37 -20.94 248. D(H 20,O 39,H 38,H 10) 30.50 0.000326 -4.45 26.05 249. D(C 35,O 39,H 38,C 6) 72.24 -0.000941 1.33 73.57 250. D(C 35,O 39,H 38,H 10) 124.04 -0.000684 -3.48 120.56 251. D(C 35,O 39,H 38,H 20) 93.54 -0.001010 0.96 94.51 252. D(H 20,O 39,C 35,O 34) -117.74 -0.000275 1.02 -116.72 253. D(H 20,O 39,C 35,C 21) 62.10 -0.001398 1.87 63.97 254. D(H 38,O 39,C 35,O 34) -179.51 -0.000118 6.14 -173.37 255. D(H 38,O 39,C 35,C 21) 0.33 -0.001240 6.99 7.32 256. D(C 35,O 39,H 38,C 0) 52.01 -0.001105 4.89 56.91 257. D(H 38,O 39,H 20,C 6) 76.39 0.000182 -3.43 72.96 258. D(C 35,O 39,H 20,H 38) -108.56 -0.000191 2.50 -106.06 259. D(C 35,O 39,H 20,C 6) -32.16 -0.000009 -0.93 -33.10 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.177 %) Internal coordinates : 0.000 s ( 0.320 %) B/P matrices and projection : 0.011 s (42.212 %) Hessian update/contruction : 0.002 s ( 6.737 %) Making the step : 0.011 s (43.167 %) Converting the step to Cartesian: 0.001 s ( 3.132 %) Storing new data : 0.000 s ( 0.173 %) Checking convergence : 0.000 s ( 0.252 %) Final printing : 0.001 s ( 3.827 %) Total time : 0.027 s Time for energy+gradient : 70.655 s Time for complete geometry iter : 71.070 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.084562 1.460972 2.036774 C -2.293481 0.821893 1.897254 C -2.327084 -0.595595 1.856777 C -1.164333 -1.323559 1.876062 C 0.103327 -0.685222 1.915011 C 0.147636 0.731529 2.018135 C 1.424039 1.376106 2.069859 C 2.579389 0.648200 1.979890 C 2.529630 -0.764162 1.857737 C 1.324861 -1.415560 1.841222 H -1.108365 2.570570 2.160073 C -3.545427 1.669383 1.792153 O -3.527649 2.856434 1.976425 O -4.673998 1.040941 1.425921 H -4.503216 0.126548 1.153844 H -3.270471 -1.138273 1.806853 H -1.205899 -2.412523 1.846159 H 1.289184 -2.501163 1.753541 H 3.457579 -1.328420 1.778026 H 3.545293 1.150019 1.997427 H 1.459144 2.457082 2.182771 C 0.384195 1.260019 -1.271365 C -0.998324 1.037922 -1.241161 C -1.502515 -0.273355 -1.306195 C -0.638844 -1.357814 -1.392661 C 0.737331 -1.142525 -1.396432 C 1.250698 0.161561 -1.358501 C 2.680006 0.341374 -1.355760 N 3.828909 0.431449 -1.302354 C 1.623960 -2.278873 -1.409601 N 2.317605 -3.201579 -1.390446 C -2.920991 -0.515529 -1.209354 N -4.044503 -0.743474 -1.069477 C -1.946328 2.122953 -1.135086 O 1.794747 2.935667 -2.157441 C 0.990082 2.653735 -1.319397 N -2.744218 2.952007 -1.036421 H -1.034132 -2.369436 -1.428245 H -0.052292 3.175429 0.215986 O 0.580207 3.545896 -0.406971 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.049525 2.760836 3.848945 1 C 6.0000 0 12.011 -4.334051 1.553153 3.585290 2 C 6.0000 0 12.011 -4.397552 -1.125512 3.508801 3 C 6.0000 0 12.011 -2.200270 -2.501165 3.545243 4 C 6.0000 0 12.011 0.195259 -1.294881 3.618846 5 C 6.0000 0 12.011 0.278992 1.382390 3.813723 6 C 6.0000 0 12.011 2.691043 2.600464 3.911467 7 C 6.0000 0 12.011 4.874339 1.224921 3.741450 8 C 6.0000 0 12.011 4.780308 -1.444057 3.510615 9 C 6.0000 0 12.011 2.503625 -2.675020 3.479406 10 H 1.0000 0 1.008 -2.094506 4.857674 4.081946 11 C 6.0000 0 12.011 -6.699886 3.154677 3.386678 12 O 8.0000 0 15.999 -6.666291 5.397879 3.734902 13 O 8.0000 0 15.999 -8.832575 1.967093 2.694600 14 H 1.0000 0 1.008 -8.509844 0.239141 2.180448 15 H 1.0000 0 1.008 -6.180294 -2.151025 3.414457 16 H 1.0000 0 1.008 -2.278819 -4.559009 3.488736 17 H 1.0000 0 1.008 2.436205 -4.726514 3.313713 18 H 1.0000 0 1.008 6.533878 -2.510350 3.359982 19 H 1.0000 0 1.008 6.699632 2.173221 3.774590 20 H 1.0000 0 1.008 2.757383 4.643211 4.124839 21 C 6.0000 0 12.011 0.726024 2.381091 -2.402532 22 C 6.0000 0 12.011 -1.886559 1.961389 -2.345454 23 C 6.0000 0 12.011 -2.839341 -0.516565 -2.468350 24 C 6.0000 0 12.011 -1.207240 -2.565897 -2.631748 25 C 6.0000 0 12.011 1.393354 -2.159059 -2.638875 26 C 6.0000 0 12.011 2.363477 0.305305 -2.567195 27 C 6.0000 0 12.011 5.064477 0.645104 -2.562016 28 N 7.0000 0 14.007 7.235590 0.815321 -2.461093 29 C 6.0000 0 12.011 3.068840 -4.306445 -2.663760 30 N 7.0000 0 14.007 4.379639 -6.050107 -2.627562 31 C 6.0000 0 12.011 -5.519874 -0.974209 -2.285349 32 N 7.0000 0 14.007 -7.643002 -1.404962 -2.021019 33 C 6.0000 0 12.011 -3.678028 4.011800 -2.145001 34 O 8.0000 0 15.999 3.391580 5.547606 -4.076972 35 C 6.0000 0 12.011 1.870985 5.014833 -2.493298 36 N 7.0000 0 14.007 -5.185820 5.578485 -1.958552 37 H 1.0000 0 1.008 -1.954227 -4.477585 -2.698992 38 H 1.0000 0 1.008 -0.098818 6.000692 0.408155 39 O 8.0000 0 15.999 1.096432 6.700772 -0.769064 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.374544937754 0.00000000 0.00000000 C 2 1 0 1.418463929118 119.23219595 0.00000000 C 3 2 1 1.371967266103 120.64754517 356.14452018 C 4 3 2 1.419842343967 121.23205832 358.97148641 C 5 4 3 1.421190138254 118.55522172 3.87112990 C 6 5 4 1.430859526451 118.65343737 179.43695122 C 7 6 5 1.368494330885 120.73884492 2.01621970 C 8 7 6 1.418507696365 120.37417342 358.85606428 C 9 8 7 1.369693043269 120.35870140 359.38244431 H 1 2 3 1.116682002384 117.02950356 185.54849979 C 2 1 3 1.515471572010 118.26836193 180.00340755 O 12 2 1 1.201400470061 121.98412249 351.49756120 O 12 2 1 1.342660457013 116.84330554 168.74239931 H 14 12 2 0.969178351790 111.71915287 351.98969367 H 3 2 1 1.089481784928 121.30438544 176.31844405 H 4 3 2 1.090167420777 119.82241666 179.89542795 H 10 9 8 1.089723065988 120.23507718 180.38157604 H 9 8 7 1.088958878847 119.49380164 179.44434414 H 8 7 6 1.088622775246 120.18736216 178.60289715 H 7 6 5 1.087422955030 118.70912275 182.05095991 C 6 5 4 3.340071135686 95.07603843 265.73543279 C 22 6 5 1.400570699685 83.32474073 79.69333574 C 23 22 6 1.406372690704 120.04896170 274.61475436 C 24 23 22 1.389048481717 120.52412439 0.38281859 C 25 24 23 1.392918459272 119.59052092 0.87606883 C 22 6 5 1.401795573896 88.91190691 320.16283161 C 27 22 6 1.440576796279 121.02244600 263.43673206 N 28 27 22 1.153665611230 176.29986655 132.30963233 C 26 25 24 1.441377995161 119.07181532 176.49596303 N 30 26 25 1.154511580154 178.20231262 304.79851843 C 24 23 22 1.442256143421 120.40097859 176.93217119 N 32 24 23 1.154903545549 176.42361880 245.72234654 C 23 22 6 1.444734397193 122.01969432 94.20040201 O 22 6 5 2.362748667890 121.58996697 219.78308769 C 35 22 6 1.195528512266 33.70143296 315.92302615 N 34 23 22 1.154855850498 177.16485922 195.37852381 H 25 24 23 1.086691304267 120.17581395 179.12189906 H 36 35 22 1.927721456748 149.14178095 179.57429765 O 39 36 35 0.961964294437 39.90590656 2.22631768 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.597513491123 0.00000000 0.00000000 C 2 1 0 2.680508356880 119.23219595 0.00000000 C 3 2 1 2.592642397639 120.64754517 356.14452018 C 4 3 2 2.683113183442 121.23205832 358.97148641 C 5 4 3 2.685660145530 118.55522172 3.87112990 C 6 5 4 2.703932641105 118.65343737 179.43695122 C 7 6 5 2.586079501197 120.73884492 2.01621970 C 8 7 6 2.680591064990 120.37417342 358.85606428 C 9 8 7 2.588344739315 120.35870140 359.38244431 H 1 2 3 2.110223163185 117.02950356 185.54849979 C 2 1 3 2.863826234842 118.26836193 180.00340755 O 12 2 1 2.270317865580 121.98412249 351.49756120 O 12 2 1 2.537260554600 116.84330554 168.74239931 H 14 12 2 1.831481659809 111.71915287 351.98969367 H 3 2 1 2.058822201409 121.30438544 176.31844405 H 4 3 2 2.060117865391 119.82241666 179.89542795 H 10 9 8 2.059278156535 120.23507718 180.38157604 H 9 8 7 2.057834052123 119.49380164 179.44434414 H 8 7 6 2.057198908365 120.18736216 178.60289715 H 7 6 5 2.054931576746 118.70912275 182.05095991 C 6 5 4 6.311819714261 95.07603843 265.73543279 C 22 6 5 2.646695053598 83.32474073 79.69333574 C 23 22 6 2.657659227656 120.04896170 274.61475436 C 24 23 22 2.624921217183 120.52412439 0.38281859 C 25 24 23 2.632234414909 119.59052092 0.87606883 C 22 6 5 2.649009730407 88.91190691 320.16283161 C 27 22 6 2.722295619848 121.02244600 263.43673206 N 28 27 22 2.180112055348 176.29986655 132.30963233 C 26 25 24 2.723809666316 119.07181532 176.49596303 N 30 26 25 2.181710704931 178.20231262 304.79851843 C 24 23 22 2.725469126031 120.40097859 176.93217119 N 32 24 23 2.182451412183 176.42361880 245.72234654 C 23 22 6 2.730152346951 122.01969432 94.20040201 O 22 6 5 4.464947905599 121.58996697 219.78308769 C 35 22 6 2.259221473478 33.70143296 315.92302615 N 34 23 22 2.182361281598 177.16485922 195.37852381 H 25 24 23 2.053548957179 120.17581395 179.12189906 H 36 35 22 3.642865615738 149.14178095 179.57429765 O 39 36 35 1.817849067097 39.90590656 2.22631768 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18287 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48147 la=0 lb=0: 4888 shell pairs la=1 lb=0: 6582 shell pairs la=1 lb=1: 2242 shell pairs la=2 lb=0: 2489 shell pairs la=2 lb=1: 1747 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.15 MB left = 4066.85 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.843597729248 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.316e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209822 Total number of batches ... 3295 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26508 Total number of batches ... 227 Average number of points per batch ... 116 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59223 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129896 Total number of batches ... 1035 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2852612428764587 0.00e+00 1.33e-03 1.37e-02 5.96e-02 0.700 4.1 2 -1364.2910744972873545 -5.81e-03 1.15e-03 1.21e-02 4.75e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -1364.2957812545851084 -4.71e-03 1.01e-03 1.08e-02 3.67e-02 0.700 2.0 4 -1364.2994261628687127 -3.64e-03 2.63e-03 2.76e-02 2.67e-02 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3096534019600767 -1.02e-02 2.91e-04 1.83e-03 1.97e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -1364.3097184663661210 -6.51e-05 1.89e-04 1.68e-03 5.96e-04 4.1 7 -1364.3097403013075564 -2.18e-05 1.79e-04 1.88e-03 2.87e-04 3.2 8 -1364.3097455371312208 -5.24e-06 5.46e-05 4.31e-04 1.55e-04 3.0 9 -1364.3097466668164088 -1.13e-06 2.55e-05 1.78e-04 6.67e-05 2.8 10 -1364.3097469494155121 -2.83e-07 1.02e-05 9.58e-05 2.05e-05 3.4 11 -1364.3097469765821188 -2.72e-08 5.51e-06 5.06e-05 1.77e-05 2.8 12 -1364.3097469988083503 -2.22e-08 2.56e-06 2.08e-05 3.91e-06 2.4 13 -1364.3097470004345269 -1.63e-09 1.27e-06 1.09e-05 3.28e-06 2.3 14 -1364.3097470019815773 -1.55e-09 4.89e-07 3.45e-06 7.91e-07 2.1 15 -1364.3097470017360138 2.46e-10 2.21e-07 1.84e-06 5.42e-07 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.015 sec) Old exchange energy : -55.870248343 Eh New exchange energy : -55.870296146 Eh Exchange energy change after final integration : -0.000047804 Eh Total energy after final integration : -1364.309794806 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.30979480556380 Eh -37124.75690 eV Components: Nuclear Repulsion : 2842.84359772924790 Eh 77357.70708 eV Electronic Energy : -4207.15334473117582 Eh -114482.46269 eV One Electron Energy: -7500.47513904401512 Eh -204098.30469 eV Two Electron Energy: 3293.32179431283976 Eh 89615.84200 eV Virial components: Potential Energy : -2721.66245832431878 Eh -74060.20064 eV Kinetic Energy : 1357.35266351875498 Eh 36935.44374 eV Virial Ratio : 2.00512551488924 DFT components: N(Alpha) : 100.999815415116 electrons N(Beta) : 100.999815415116 electrons N(Total) : 201.999630830232 electrons E(X) : -120.645275076059 Eh E(C) : -8.583180519922 Eh E(XC) : -129.228455595982 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4556e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.8422e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.2059e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.9742e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 5.4167e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 8.6485e-07 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 49 sec Finished LeanSCF after 49.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6490, 0.9831, 0.1954) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110271251 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.420066056680 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000125890 0.000649720 0.001346304 2 C : -0.000607889 0.000189617 0.001216208 3 C : -0.000549889 -0.000809477 0.001120290 4 C : -0.000466675 -0.001095431 0.001073309 5 C : 0.000050541 -0.000699999 0.001289599 6 C : 0.000204693 0.000375981 0.001395711 7 C : 0.000725734 0.000706880 0.001160227 8 C : 0.000942454 0.000280384 0.000910665 9 C : 0.000915528 -0.000412615 0.000930729 10 C : 0.000576965 -0.000932231 0.001075835 11 H : -0.000037641 0.000277818 0.000240996 12 C : -0.000905088 0.000517295 0.000637056 13 O : -0.000470934 0.000634721 0.000486237 14 O : -0.000926619 0.000067915 0.000336951 15 H : -0.000292798 0.000083335 0.000056332 16 H : -0.000177331 -0.000255977 0.000176845 17 H : -0.000114245 -0.000300169 0.000138673 18 H : 0.000103390 -0.000284956 0.000171677 19 H : 0.000225806 -0.000123498 0.000103431 20 H : 0.000213364 0.000108851 0.000102566 21 H : 0.000168448 0.000231651 0.000191053 22 C : 0.000209885 0.000615868 -0.001180549 23 C : -0.000404207 0.000327150 -0.001329292 24 C : -0.000514981 -0.000455838 -0.001309831 25 C : -0.000301405 -0.000886634 -0.001091835 26 C : 0.000124220 -0.000743228 -0.001114553 27 C : 0.000489096 -0.000100959 -0.001223559 28 C : 0.001170133 0.000108067 -0.000806954 29 N : 0.001213100 0.000120113 -0.000433960 30 C : 0.000358266 -0.001064985 -0.000654065 31 N : 0.000415338 -0.000951673 -0.000277385 32 C : -0.000921492 -0.000641173 -0.001010790 33 N : -0.001026242 -0.000635169 -0.000679569 34 C : -0.000660536 0.000962249 -0.001023199 35 O : 0.000303601 0.000744738 -0.000521155 36 C : 0.000382396 0.001088012 -0.000504021 37 N : -0.000613293 0.001056634 -0.000774167 38 H : -0.000097909 -0.000289520 -0.000149206 39 H : 0.000170292 0.000450512 -0.000109287 40 O : 0.000251811 0.001086021 0.000032682 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0075388058 RMS gradient ... 0.0006881957 MAX gradient ... 0.0013957106 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005868890 -0.012188804 -0.000830221 2 C : 0.002860175 0.001362144 -0.000029879 3 C : -0.003480040 0.004290262 0.000111007 4 C : 0.002972607 0.000545273 0.000908159 5 C : -0.000379196 -0.001308732 0.000398081 6 C : 0.003273411 -0.005406811 -0.000488559 7 C : 0.006352784 0.000713751 0.000274616 8 C : -0.000286384 -0.000179145 0.000334552 9 C : 0.000234971 0.000484625 0.000216105 10 C : 0.001331022 -0.000421492 0.000770327 11 H : -0.002214015 0.015407166 0.002402766 12 C : -0.005574309 -0.000944163 0.001348688 13 O : 0.000385311 0.000392694 -0.003656086 14 O : 0.001701971 0.000291858 -0.001722736 15 H : 0.001487018 -0.001650485 0.001286509 16 H : 0.000087181 -0.000264208 -0.001403166 17 H : -0.000128565 -0.000030936 -0.000295888 18 H : 0.000244491 0.000206335 -0.000538181 19 H : 0.000139900 0.000045711 0.000040577 20 H : 0.000082538 -0.000173966 -0.000128290 21 H : -0.000878795 -0.001849186 0.000090588 22 C : 0.000192878 0.000088488 0.000088132 23 C : 0.000315612 -0.000084153 -0.001422549 24 C : -0.000288569 0.000204176 -0.000644336 25 C : -0.000937140 -0.000528690 -0.000660584 26 C : 0.001041373 0.000975178 0.000027009 27 C : 0.000776480 -0.001655103 -0.000717440 28 C : -0.000257404 -0.000467501 -0.000839907 29 N : -0.000987854 0.000401968 0.000418912 30 C : -0.000003961 -0.000473354 0.000244146 31 N : 0.000031655 0.000466057 0.000134367 32 C : -0.000913551 0.000460199 0.001120482 33 N : -0.000658193 -0.000307136 -0.000062786 34 C : -0.002601533 0.001577270 0.001204614 35 O : -0.001494990 0.001335181 0.000059467 36 C : 0.002535697 -0.002965937 0.001058249 37 N : -0.000873863 -0.001050779 0.001148626 38 H : -0.000036822 0.000168671 0.000065318 39 H : 0.006313604 0.003807941 -0.004821199 40 O : -0.004496608 -0.001274369 0.004510510 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : -0.0000476617 0.0002791230 0.0001292714 Norm of the Cartesian gradient ... 0.0283778364 RMS gradient ... 0.0025905302 MAX gradient ... 0.0154071664 ------- TIMINGS ------- Total SCF gradient time .... 16.827 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.945 sec ( 5.6%) COSX gradient .... 14.297 sec ( 85.0%) XC gradient .... 1.416 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.9 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.420066057 Eh Current gradient norm .... 0.028377836 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.004012810 Lowest eigenvalues of augmented Hessian: -0.023982877 -0.004643028 0.000098599 0.000460575 0.000678121 Warning: RFO finds a terribly low value for the scaling factor (0.004013) Transforming Cartesian Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.955401087 Lowest eigenvalues of augmented Hessian: -0.004193765 -0.000417730 0.000215391 0.000275147 0.001142571 Length of the computed step .... 0.309096674 The final length of the internal step .... 0.309096674 Converting the step to Cartesian space: Initial RMS(Int)= 0.0192063328 Transforming coordinates: Iter 0: RMS(Cart)= 0.1388476421 RMS(Int)= 0.3894394074 Iter 5: RMS(Cart)= 0.0000331052 RMS(Int)= 0.0000189796 Iter 10: RMS(Cart)= 0.0000010648 RMS(Int)= 0.0000006114 done Storing new coordinates .... done The predicted energy change is .... -0.002297220 Previously predicted energy change .... -0.005850466 Actually observed energy change .... 0.001200179 Ratio of predicted to observed change .... 0.205142423 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0012001787 0.0000050000 NO RMS gradient 0.0020722092 0.0001000000 NO MAX gradient 0.0099585551 0.0003000000 NO RMS step 0.0192063328 0.0020000000 NO MAX step 0.1115705488 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0318 Max(Angles) 3.24 Max(Dihed) 6.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3745 0.000021 -0.0003 1.3743 2. B(C 2,C 1) 1.4185 -0.001991 -0.0018 1.4166 3. B(C 3,C 2) 1.3720 0.002676 -0.0017 1.3703 4. B(C 4,C 3) 1.4198 -0.001866 -0.0004 1.4194 5. B(C 5,C 4) 1.4212 -0.000626 -0.0011 1.4201 6. B(C 5,C 0) 1.4320 0.005814 -0.0109 1.4211 7. B(C 6,C 5) 1.4309 0.001666 -0.0045 1.4264 8. B(C 7,C 6) 1.3685 0.000226 0.0008 1.3693 9. B(C 8,C 7) 1.4185 -0.001008 0.0005 1.4190 10. B(C 9,C 8) 1.3697 -0.000653 -0.0001 1.3696 11. B(C 9,C 4) 1.4251 0.001237 -0.0011 1.4241 12. B(H 10,C 0) 1.1167 0.009959 -0.0164 1.1003 13. B(C 11,C 1) 1.5155 0.000777 -0.0029 1.5126 14. B(O 12,C 11) 1.2014 -0.000167 0.0043 1.2057 15. B(O 13,C 11) 1.3427 -0.001925 0.0242 1.3669 16. B(H 14,O 13) 0.9692 0.001458 0.0303 0.9995 17. B(H 15,C 2) 1.0895 -0.000023 -0.0017 1.0878 18. B(H 16,C 3) 1.0902 0.000044 -0.0014 1.0887 19. B(H 17,C 9) 1.0897 -0.000168 0.0000 1.0897 20. B(H 18,C 8) 1.0890 0.000092 0.0005 1.0894 21. B(H 19,C 7) 1.0886 -0.000010 -0.0002 1.0885 22. B(H 20,C 6) 1.0874 -0.001816 -0.0003 1.0871 23. B(C 22,C 21) 1.4006 0.004493 -0.0011 1.3995 24. B(C 23,C 22) 1.4064 0.000103 -0.0004 1.4060 25. B(C 24,C 23) 1.3890 0.000278 -0.0011 1.3880 26. B(C 25,C 24) 1.3929 0.001539 -0.0020 1.3910 27. B(C 26,C 25) 1.4020 -0.000363 -0.0008 1.4012 28. B(C 26,C 21) 1.4018 0.000427 -0.0014 1.4004 29. B(C 27,C 26) 1.4406 -0.001252 0.0003 1.4409 30. B(N 28,C 27) 1.1537 -0.000932 0.0003 1.1540 31. B(C 29,C 25) 1.4414 0.000015 -0.0007 1.4406 32. B(C 29,H 17) 3.1886 0.000190 0.0017 3.1903 33. B(N 30,C 29) 1.1545 -0.000351 -0.0002 1.1543 34. B(C 31,C 23) 1.4423 0.001727 -0.0009 1.4414 35. B(N 32,H 15) 3.0047 -0.000717 -0.0166 2.9881 36. B(N 32,C 31) 1.1549 0.000770 0.0008 1.1557 37. B(C 33,C 22) 1.4447 0.002841 -0.0010 1.4437 38. B(C 35,O 34) 1.1955 -0.000733 0.0026 1.1982 39. B(C 35,C 21) 1.5205 0.002265 -0.0005 1.5200 40. B(N 36,C 33) 1.1549 -0.000053 0.0011 1.1559 41. B(H 37,C 24) 1.0867 -0.000146 -0.0007 1.0860 42. B(H 38,C 0) 2.7056 0.002326 -0.0204 2.6852 43. B(H 38,C 6) 2.9756 0.004427 0.0171 2.9927 44. B(H 38,H 10) 2.2936 -0.001587 -0.0124 2.2812 45. B(H 38,H 20) 2.5824 0.003239 0.0318 2.6142 46. B(O 39,H 20) 2.9436 -0.002867 0.0291 2.9727 47. B(O 39,H 38) 0.9620 -0.007447 0.0056 0.9676 48. B(O 39,C 35) 1.3403 -0.000646 -0.0017 1.3386 49. A(C 1,C 0,H 38) 124.19 -0.000353 -1.25 122.93 50. A(C 5,C 0,H 10) 121.73 -0.000770 -0.23 121.50 51. A(C 5,C 0,H 38) 89.18 0.000561 0.88 90.06 52. A(C 1,C 0,H 10) 117.03 0.001241 -0.23 116.80 53. A(H 10,C 0,H 38) 56.82 -0.001023 0.19 57.01 54. A(C 1,C 0,C 5) 121.24 -0.000473 0.47 121.71 55. A(C 0,C 1,C 2) 119.23 -0.001746 -0.37 118.86 56. A(C 0,C 1,C 11) 118.27 0.009594 -1.93 116.34 57. A(C 2,C 1,C 11) 122.50 -0.007849 2.30 124.80 58. A(C 3,C 2,H 15) 118.05 -0.001374 -0.97 117.08 59. A(C 1,C 2,C 3) 120.65 0.001811 0.08 120.73 60. A(C 1,C 2,H 15) 121.30 -0.000441 0.89 122.19 61. A(C 2,C 3,C 4) 121.23 0.001004 -0.07 121.16 62. A(C 4,C 3,H 16) 118.94 -0.000372 0.05 118.99 63. A(C 2,C 3,H 16) 119.82 -0.000651 0.02 119.84 64. A(C 5,C 4,C 9) 119.20 0.000596 -0.08 119.13 65. A(C 3,C 4,C 9) 122.24 0.001310 0.15 122.39 66. A(C 3,C 4,C 5) 118.56 -0.001910 -0.08 118.48 67. A(C 0,C 5,C 4) 118.81 0.001156 -0.03 118.78 68. A(C 0,C 5,C 6) 122.52 -0.000705 -0.29 122.23 69. A(C 4,C 5,C 6) 118.65 -0.000464 0.32 118.97 70. A(C 5,C 6,H 20) 118.71 0.000889 0.06 118.77 71. A(C 7,C 6,H 20) 120.55 0.000014 0.13 120.68 72. A(H 20,C 6,H 38) 58.64 -0.000601 0.85 59.49 73. A(C 7,C 6,H 38) 134.39 0.000685 0.31 134.70 74. A(C 5,C 6,H 38) 78.89 0.000643 -0.73 78.16 75. A(C 5,C 6,C 7) 120.74 -0.000902 -0.19 120.55 76. A(C 6,C 7,H 19) 120.19 -0.000413 0.03 120.22 77. A(C 6,C 7,C 8) 120.37 0.001245 0.01 120.38 78. A(C 8,C 7,H 19) 119.44 -0.000831 -0.04 119.40 79. A(C 9,C 8,H 18) 120.15 0.000221 -0.04 120.11 80. A(C 7,C 8,C 9) 120.36 -0.000210 0.03 120.38 81. A(C 7,C 8,H 18) 119.49 -0.000011 0.01 119.50 82. A(C 4,C 9,C 8) 120.64 -0.000272 -0.09 120.55 83. A(C 4,C 9,H 17) 119.12 0.000415 0.07 119.19 84. A(C 8,C 9,H 17) 120.24 -0.000153 0.02 120.26 85. A(C 0,H 10,H 38) 99.13 -0.000948 -0.01 99.12 86. A(C 1,C 11,O 13) 116.84 -0.006869 1.70 118.54 87. A(C 1,C 11,O 12) 121.98 0.003696 -1.90 120.08 88. A(O 12,C 11,O 13) 121.11 0.003026 0.25 121.36 89. A(C 11,O 13,H 14) 111.72 -0.002695 3.24 114.96 90. A(H 38,H 20,O 39) 18.61 -0.001106 -0.06 18.55 91. A(C 6,H 20,O 39) 105.47 0.000659 -0.71 104.76 92. A(C 6,H 20,H 38) 100.29 0.001339 -0.77 99.52 93. A(C 26,C 21,C 35) 118.03 0.001639 -0.45 117.58 94. A(C 22,C 21,C 35) 122.64 -0.000830 0.37 123.01 95. A(C 22,C 21,C 26) 119.16 -0.000845 0.03 119.19 96. A(C 23,C 22,C 33) 117.93 -0.004548 0.27 118.20 97. A(C 21,C 22,C 33) 122.02 0.004412 -0.21 121.81 98. A(C 21,C 22,C 23) 120.05 0.000127 -0.06 119.99 99. A(C 24,C 23,C 31) 118.99 0.000741 -0.23 118.76 100. A(C 22,C 23,C 31) 120.40 -0.000579 0.28 120.68 101. A(C 22,C 23,C 24) 120.52 -0.000172 -0.01 120.51 102. A(C 25,C 24,H 37) 120.21 0.000051 -0.03 120.18 103. A(C 23,C 24,H 37) 120.18 -0.000158 -0.02 120.15 104. A(C 23,C 24,C 25) 119.59 0.000095 0.05 119.65 105. A(C 26,C 25,C 29) 120.55 -0.000635 0.03 120.58 106. A(C 24,C 25,C 29) 119.07 0.000035 0.02 119.09 107. A(C 24,C 25,C 26) 120.36 0.000599 -0.04 120.32 108. A(C 25,C 26,C 27) 118.65 0.000590 -0.16 118.49 109. A(C 21,C 26,C 27) 121.02 -0.000767 0.15 121.17 110. A(C 21,C 26,C 25) 120.28 0.000182 0.02 120.30 111. L(C 26,C 27,N 28,C 21, 2) 173.90 -0.000185 -0.51 173.38 112. L(C 26,C 27,N 28,C 21, 1) 182.36 -0.001196 0.44 182.80 113. L(C 25,C 29,N 30,C 24, 2) 182.87 0.000086 -0.07 182.80 114. L(C 25,C 29,N 30,C 24, 1) 178.94 0.000653 -0.14 178.81 115. L(C 23,C 31,N 32,C 24, 2) 173.96 0.000488 0.49 174.45 116. L(C 23,C 31,N 32,C 24, 1) 178.19 0.000012 -0.29 177.90 117. L(C 22,C 33,N 36,C 21, 2) 181.73 0.000581 0.85 182.58 118. L(C 22,C 33,N 36,C 21, 1) 182.72 0.002828 -0.25 182.47 119. A(O 34,C 35,O 39) 121.74 -0.000109 0.23 121.97 120. A(C 21,C 35,O 39) 117.83 -0.002481 0.16 117.98 121. A(C 21,C 35,O 34) 120.43 0.002524 -0.38 120.06 122. A(C 0,H 38,C 6) 52.18 0.000523 -0.43 51.76 123. A(C 0,H 38,H 10) 24.05 0.001971 -0.18 23.87 124. A(C 0,H 38,H 20) 62.26 0.000437 -0.51 61.75 125. A(C 0,H 38,O 39) 158.55 -0.001744 -0.45 158.10 126. A(C 6,H 38,H 10) 62.67 0.001429 -1.01 61.66 127. A(C 6,H 38,H 20) 21.07 -0.000737 -0.08 20.99 128. A(C 6,H 38,O 39) 108.07 -0.001805 -0.24 107.83 129. A(H 10,H 38,H 20) 63.29 0.001007 -1.13 62.16 130. A(H 10,H 38,O 39) 162.40 -0.000559 -1.21 161.19 131. A(H 20,H 38,O 39) 102.45 -0.001345 -0.27 102.17 132. A(H 20,O 39,H 38) 58.94 0.002451 0.33 59.28 133. A(H 20,O 39,C 35) 105.15 0.000777 -0.23 104.92 134. A(C 35,O 39,H 38) 112.68 -0.004034 0.86 113.54 135. D(C 2,C 1,C 0,C 5) 5.82 0.001582 -0.08 5.74 136. D(C 2,C 1,C 0,H 38) 118.88 0.001639 0.54 119.43 137. D(C 11,C 1,C 0,H 10) 5.55 0.003085 -0.22 5.33 138. D(C 2,C 1,C 0,H 10) -174.45 0.000926 0.33 -174.12 139. D(C 11,C 1,C 0,C 5) -174.18 0.003742 -0.63 -174.81 140. D(C 3,C 2,C 1,C 0) -3.86 -0.000856 -0.03 -3.89 141. D(H 15,C 2,C 1,C 0) 176.32 0.000555 -0.30 176.02 142. D(H 15,C 2,C 1,C 11) -3.69 -0.001700 0.28 -3.41 143. D(C 3,C 2,C 1,C 11) 176.14 -0.003110 0.54 176.69 144. D(C 4,C 3,C 2,H 15) 178.80 -0.001916 0.38 179.18 145. D(H 16,C 3,C 2,C 1) 179.90 0.000795 -0.25 179.65 146. D(H 16,C 3,C 2,H 15) -0.27 -0.000569 0.02 -0.26 147. D(C 4,C 3,C 2,C 1) -1.03 -0.000552 0.12 -0.91 148. D(C 5,C 4,C 3,C 2) 3.87 0.001003 -0.03 3.84 149. D(C 5,C 4,C 3,H 16) -177.04 -0.000335 0.33 -176.72 150. D(C 9,C 4,C 3,C 2) -175.51 0.001381 -0.34 -175.84 151. D(C 9,C 4,C 3,H 16) 3.58 0.000043 0.02 3.60 152. D(C 6,C 5,C 0,H 10) -4.06 -0.001090 -0.12 -4.18 153. D(C 0,C 5,C 4,C 9) 177.48 -0.000527 0.19 177.68 154. D(C 6,C 5,C 4,C 3) 179.44 0.000402 -0.25 179.19 155. D(C 6,C 5,C 4,C 9) -1.17 0.000041 0.05 -1.12 156. D(C 0,C 5,C 4,C 3) -1.91 -0.000166 -0.10 -2.02 157. D(C 4,C 5,C 0,H 38) -133.37 -0.000944 0.82 -132.55 158. D(C 4,C 5,C 0,H 10) 177.34 -0.000505 -0.28 177.06 159. D(C 6,C 5,C 0,C 1) 175.66 -0.001773 0.31 175.97 160. D(C 4,C 5,C 0,C 1) -2.94 -0.001187 0.14 -2.79 161. D(H 38,C 6,C 5,C 0) -41.13 0.001719 -0.32 -41.45 162. D(H 20,C 6,C 5,C 0) 3.45 0.000756 0.11 3.56 163. D(H 20,C 6,C 5,C 4) -177.95 0.000193 0.27 -177.68 164. D(C 7,C 6,C 5,C 4) 2.02 0.000204 -0.00 2.01 165. D(C 7,C 6,C 5,C 0) -176.58 0.000767 -0.16 -176.74 166. D(H 19,C 7,C 6,H 20) -1.43 -0.000156 -0.16 -1.59 167. D(H 19,C 7,C 6,C 5) 178.60 -0.000167 0.12 178.72 168. D(C 8,C 7,C 6,H 38) -106.71 -0.000900 1.12 -105.60 169. D(C 8,C 7,C 6,H 20) 178.82 -0.000279 -0.31 178.51 170. D(C 8,C 7,C 6,C 5) -1.14 -0.000290 -0.04 -1.19 171. D(H 18,C 8,C 7,H 19) -0.30 -0.000102 -0.10 -0.40 172. D(H 18,C 8,C 7,C 6) 179.44 0.000021 0.06 179.50 173. D(C 9,C 8,C 7,H 19) 179.63 -0.000031 -0.11 179.52 174. D(C 9,C 8,C 7,C 6) -0.62 0.000092 0.05 -0.57 175. D(H 17,C 9,C 8,H 18) 0.32 -0.000406 0.20 0.52 176. D(C 4,C 9,C 8,H 18) -178.60 0.000249 -0.01 -178.61 177. D(C 4,C 9,C 8,C 7) 1.46 0.000177 0.00 1.46 178. D(H 17,C 9,C 4,C 5) -179.48 0.000414 -0.26 -179.74 179. D(H 17,C 9,C 4,C 3) -0.10 0.000019 0.04 -0.06 180. D(H 17,C 9,C 8,C 7) -179.62 -0.000477 0.22 -179.40 181. D(C 8,C 9,C 4,C 3) 178.83 -0.000634 0.25 179.08 182. D(C 8,C 9,C 4,C 5) -0.55 -0.000239 -0.05 -0.60 183. D(H 38,H 10,C 0,C 5) 64.89 0.000638 1.78 66.68 184. D(H 38,H 10,C 0,C 1) -114.84 0.001297 1.37 -113.47 185. D(O 12,C 11,C 1,C 2) 171.50 0.004543 -6.39 165.11 186. D(O 12,C 11,C 1,C 0) -8.50 0.002309 -5.82 -14.32 187. D(O 13,C 11,C 1,C 2) -11.25 0.001165 -5.23 -16.49 188. D(O 13,C 11,C 1,C 0) 168.74 -0.001069 -4.66 164.08 189. D(H 14,O 13,C 11,O 12) 169.26 -0.000374 -0.14 169.12 190. D(H 14,O 13,C 11,C 1) -8.01 0.002949 -1.23 -9.24 191. D(O 39,H 20,C 6,C 5) -72.11 0.001568 0.44 -71.67 192. D(O 39,H 20,C 6,C 7) 107.92 0.001558 0.70 108.63 193. D(O 39,H 20,C 6,H 38) -18.35 0.000908 0.13 -18.21 194. D(H 38,H 20,C 6,C 7) 126.27 0.000649 0.57 126.84 195. D(H 38,H 20,C 6,C 5) -53.77 0.000660 0.30 -53.46 196. D(C 23,C 22,C 21,C 35) 174.86 -0.000921 -1.08 173.78 197. D(C 23,C 22,C 21,C 26) -0.39 -0.000465 -0.35 -0.74 198. D(C 33,C 22,C 21,C 35) -5.55 -0.002372 -0.50 -6.06 199. D(C 33,C 22,C 21,C 26) 179.20 -0.001916 0.23 179.43 200. D(C 31,C 23,C 22,C 33) -2.67 0.001435 0.24 -2.43 201. D(C 31,C 23,C 22,C 21) 176.93 0.000078 0.79 177.72 202. D(C 24,C 23,C 22,C 33) -179.22 0.001606 -0.45 -179.67 203. D(C 24,C 23,C 22,C 21) 0.38 0.000249 0.10 0.48 204. D(H 37,C 24,C 23,C 31) 2.52 -0.000031 -0.36 2.16 205. D(H 37,C 24,C 23,C 22) 179.12 -0.000245 0.33 179.45 206. D(C 25,C 24,C 23,C 31) -175.72 0.000446 -0.56 -176.28 207. D(C 25,C 24,C 23,C 22) 0.88 0.000232 0.13 1.01 208. D(C 29,C 25,C 24,H 37) -1.75 -0.000130 0.10 -1.65 209. D(C 29,C 25,C 24,C 23) 176.50 -0.000611 0.29 176.79 210. D(C 26,C 25,C 24,H 37) 179.63 -0.000048 -0.31 179.32 211. D(C 26,C 25,C 24,C 23) -2.13 -0.000529 -0.11 -2.24 212. D(C 27,C 26,C 25,C 29) 1.03 0.000481 -0.34 0.69 213. D(C 27,C 26,C 25,C 24) 179.63 0.000407 0.07 179.71 214. D(C 21,C 26,C 25,C 29) -176.47 0.000383 -0.55 -177.02 215. D(C 21,C 26,C 25,C 24) 2.13 0.000310 -0.14 1.99 216. D(C 27,C 26,C 21,C 35) 6.23 0.000601 0.81 7.05 217. D(C 27,C 26,C 21,C 22) -178.30 0.000055 0.16 -178.14 218. D(C 25,C 26,C 21,C 35) -176.33 0.000736 1.03 -175.30 219. D(C 25,C 26,C 21,C 22) -0.86 0.000190 0.37 -0.49 220. D(O 39,C 35,C 21,C 26) -133.12 -0.004979 1.08 -132.03 221. D(O 39,C 35,C 21,C 22) 51.58 -0.004417 1.78 53.37 222. D(O 34,C 35,C 21,C 26) 47.63 0.000600 0.29 47.92 223. D(O 34,C 35,C 21,C 22) -127.67 0.001162 0.99 -126.68 224. D(C 0,H 38,H 20,O 39) 163.91 -0.001589 0.15 164.06 225. D(C 6,H 38,H 20,O 39) 108.09 -0.001113 0.11 108.20 226. D(H 10,H 38,H 20,O 39) -169.02 0.000437 0.18 -168.84 227. D(H 10,H 38,H 20,C 6) 82.89 0.001550 0.07 82.96 228. D(C 6,H 38,H 10,C 0) -57.61 0.000377 -1.11 -58.73 229. D(H 20,H 38,H 10,C 0) -81.29 0.001456 -1.25 -82.55 230. D(O 39,H 38,H 10,C 0) -119.27 0.000841 0.97 -118.30 231. D(H 10,H 38,C 6,C 5) 47.64 0.001732 0.65 48.29 232. D(H 20,H 38,C 6,C 7) -103.68 0.000763 -0.79 -104.47 233. D(H 20,H 38,C 6,C 5) 133.87 0.001141 0.12 133.98 234. D(O 39,H 38,C 6,H 20) 77.52 0.000323 -0.23 77.29 235. D(O 39,H 38,C 6,C 7) -26.16 0.001086 -1.02 -27.18 236. D(H 10,H 38,C 6,C 7) 170.10 0.001354 -0.26 169.84 237. D(O 39,H 38,C 6,C 5) -148.61 0.001464 -0.11 -148.73 238. D(H 10,H 38,C 0,C 1) 102.26 0.001251 0.45 102.71 239. D(H 20,H 38,C 0,H 10) 86.13 0.000792 -1.61 84.52 240. D(O 39,H 38,H 20,C 6) -108.09 0.001113 -0.11 -108.20 241. D(H 20,H 38,C 0,C 5) -43.49 0.001718 -0.44 -43.93 242. D(H 20,H 38,C 0,C 1) -171.61 0.002043 -1.16 -172.77 243. D(O 39,H 38,C 0,H 10) 133.86 0.002295 -3.37 130.49 244. D(C 0,H 38,H 20,C 6) 55.82 -0.000476 0.05 55.86 245. D(O 39,H 38,C 0,C 5) 4.24 0.003222 -2.20 2.04 246. D(O 39,H 38,C 0,C 1) -123.88 0.003547 -2.92 -126.80 247. D(H 20,O 39,H 38,C 6) -21.07 0.000824 0.12 -20.95 248. D(H 20,O 39,H 38,H 10) 34.26 0.000679 -2.37 31.89 249. D(C 35,O 39,H 38,C 6) 73.46 0.004990 -0.53 72.93 250. D(C 35,O 39,H 38,H 10) 128.79 0.004845 -3.02 125.77 251. D(C 35,O 39,H 38,H 20) 94.53 0.004166 -0.65 93.88 252. D(H 20,O 39,C 35,O 34) -116.44 0.000752 -0.99 -117.43 253. D(H 20,O 39,C 35,C 21) 64.32 0.006388 -1.80 62.53 254. D(H 38,O 39,C 35,O 34) -178.66 -0.001822 -1.35 -180.01 255. D(H 38,O 39,C 35,C 21) 2.10 0.003814 -2.15 -0.05 256. D(C 35,O 39,H 38,C 0) 52.42 0.002991 1.09 53.51 257. D(H 38,O 39,H 20,C 6) 76.04 0.001218 -0.37 75.67 258. D(C 35,O 39,H 20,H 38) -107.65 0.004921 -1.16 -108.81 259. D(C 35,O 39,H 20,C 6) -31.61 0.006139 -1.53 -33.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.127 %) Internal coordinates : 0.000 s ( 0.283 %) B/P matrices and projection : 0.015 s (33.143 %) Hessian update/contruction : 0.024 s (53.766 %) Making the step : 0.004 s ( 9.073 %) Converting the step to Cartesian: 0.001 s ( 1.377 %) Storing new data : 0.000 s ( 0.093 %) Checking convergence : 0.000 s ( 0.118 %) Final printing : 0.001 s ( 2.016 %) Total time : 0.044 s Time for energy+gradient : 72.455 s Time for complete geometry iter : 72.878 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.081941 1.471012 2.056913 C -2.311168 0.868743 1.935063 C -2.377553 -0.545323 1.882108 C -1.233754 -1.299971 1.871312 C 0.048309 -0.691001 1.893274 C 0.124771 0.722153 2.010336 C 1.407879 1.343821 2.050935 C 2.548250 0.594475 1.936963 C 2.469606 -0.815924 1.801864 C 1.252740 -1.444517 1.795611 H -1.076069 2.562371 2.194637 C -3.508189 1.791824 1.879602 O -3.393633 2.949585 2.196203 O -4.699292 1.290654 1.434174 H -4.649829 0.373827 1.039339 H -3.324234 -1.080193 1.849888 H -1.301533 -2.386036 1.836171 H 1.195215 -2.528663 1.701442 H 3.385633 -1.397436 1.704042 H 3.524033 1.076640 1.947738 H 1.463326 2.422041 2.178894 C 0.380398 1.247379 -1.262613 C -0.990245 0.967706 -1.222256 C -1.438087 -0.363447 -1.288660 C -0.529897 -1.408640 -1.384632 C 0.834045 -1.136230 -1.393818 C 1.291298 0.187606 -1.353908 C 2.712607 0.424257 -1.358327 N 3.858530 0.550703 -1.307816 C 1.767203 -2.233410 -1.423247 N 2.496964 -3.127766 -1.417854 C -2.843082 -0.672079 -1.198433 N -3.954815 -0.959915 -1.068653 C -1.977833 2.015380 -1.115853 O 1.715421 2.957494 -2.193343 C 0.936117 2.660434 -1.333069 N -2.803317 2.817375 -1.008505 H -0.881937 -2.435097 -1.426552 H -0.102157 3.170202 0.223217 O 0.527411 3.540588 -0.411156 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.044573 2.779810 3.887002 1 C 6.0000 0 12.011 -4.367475 1.641687 3.656739 2 C 6.0000 0 12.011 -4.492924 -1.030511 3.556669 3 C 6.0000 0 12.011 -2.331458 -2.456589 3.536267 4 C 6.0000 0 12.011 0.091291 -1.305803 3.577769 5 C 6.0000 0 12.011 0.235783 1.364671 3.798984 6 C 6.0000 0 12.011 2.660506 2.539454 3.875706 7 C 6.0000 0 12.011 4.815494 1.123395 3.660329 8 C 6.0000 0 12.011 4.666879 -1.541872 3.405029 9 C 6.0000 0 12.011 2.367336 -2.729742 3.393214 10 H 1.0000 0 1.008 -2.033475 4.842179 4.147262 11 C 6.0000 0 12.011 -6.629516 3.386057 3.551932 12 O 8.0000 0 15.999 -6.413036 5.573908 4.150223 13 O 8.0000 0 15.999 -8.880374 2.438983 2.710195 14 H 1.0000 0 1.008 -8.786903 0.706431 1.964066 15 H 1.0000 0 1.008 -6.281891 -2.041268 3.495782 16 H 1.0000 0 1.008 -2.459540 -4.508954 3.469860 17 H 1.0000 0 1.008 2.258629 -4.778481 3.215259 18 H 1.0000 0 1.008 6.397919 -2.640771 3.220173 19 H 1.0000 0 1.008 6.659456 2.034554 3.680691 20 H 1.0000 0 1.008 2.765285 4.576993 4.117513 21 C 6.0000 0 12.011 0.718847 2.357205 -2.385992 22 C 6.0000 0 12.011 -1.871292 1.828700 -2.309730 23 C 6.0000 0 12.011 -2.717591 -0.686816 -2.435214 24 C 6.0000 0 12.011 -1.001359 -2.661943 -2.616575 25 C 6.0000 0 12.011 1.576117 -2.147164 -2.633935 26 C 6.0000 0 12.011 2.440200 0.354525 -2.558515 27 C 6.0000 0 12.011 5.126084 0.801729 -2.566866 28 N 7.0000 0 14.007 7.291564 1.040679 -2.471413 29 C 6.0000 0 12.011 3.339530 -4.220532 -2.689547 30 N 7.0000 0 14.007 4.718577 -5.910620 -2.679356 31 C 6.0000 0 12.011 -5.372646 -1.270044 -2.264709 32 N 7.0000 0 14.007 -7.473518 -1.813977 -2.019461 33 C 6.0000 0 12.011 -3.737562 3.808516 -2.108657 34 O 8.0000 0 15.999 3.241677 5.588854 -4.144817 35 C 6.0000 0 12.011 1.769005 5.027492 -2.519135 36 N 7.0000 0 14.007 -5.297502 5.324068 -1.905798 37 H 1.0000 0 1.008 -1.666620 -4.601667 -2.695792 38 H 1.0000 0 1.008 -0.193050 5.990814 0.421819 39 O 8.0000 0 15.999 0.996663 6.690743 -0.776972 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.374253861650 0.00000000 0.00000000 C 2 1 0 1.416613845422 118.86149906 0.00000000 C 3 2 1 1.370359512370 120.72270133 356.11973144 C 4 3 2 1.419511454223 121.16351085 359.08529264 C 5 4 3 1.420054384876 118.47797315 3.83521218 C 6 5 4 1.426354542508 118.98034408 179.19512009 C 7 6 5 1.369289792069 120.55030669 2.01460523 C 8 7 6 1.419035039335 120.37718510 358.81167040 C 9 8 7 1.369646427231 120.38619000 359.43195174 H 1 2 3 1.100029973697 116.78686889 185.85694879 C 2 1 3 1.512617993258 116.33701391 179.47270502 O 12 2 1 1.205723457920 120.07700627 345.67774097 O 12 2 1 1.366859165990 118.54148851 164.07282834 H 14 12 2 0.999456045725 114.95814797 350.75447044 H 3 2 1 1.087808966772 122.18803524 176.02906593 H 4 3 2 1.088744862062 119.84337076 179.64965129 H 10 9 8 1.089747428788 120.25707768 180.59377007 H 9 8 7 1.089417441602 119.50389714 179.50313227 H 8 7 6 1.088462786691 120.22250019 178.71827752 H 7 6 5 1.087200291149 118.78155663 182.31447550 C 6 5 4 3.324665319148 94.59997658 264.51527181 C 22 6 5 1.399466511367 82.22613601 76.03258528 C 23 22 6 1.406037719414 119.98615129 274.00632897 C 24 23 22 1.387965508877 120.51638215 0.46641780 C 25 24 23 1.390909189881 119.64470441 1.01617972 C 22 6 5 1.400426059374 89.69277719 316.49722416 C 27 22 6 1.440881686597 121.16611281 262.77693591 N 28 27 22 1.153984347111 175.85723014 135.32756392 C 26 25 24 1.440642971100 119.08826315 176.78157697 N 30 26 25 1.154318796856 178.14717564 308.87497378 C 24 23 22 1.441319915144 120.68091538 177.68270700 N 32 24 23 1.155700997236 176.44229962 238.84057666 C 23 22 6 1.443700402303 121.80837270 94.13988182 O 22 6 5 2.360728940556 123.09601168 216.06270237 C 35 22 6 1.198178300727 33.85173048 317.21875945 N 34 23 22 1.155917528024 177.25953902 204.48835524 H 25 24 23 1.085958193115 120.15429759 179.44911447 H 36 35 22 1.939047225911 149.24290005 179.97283601 O 39 36 35 0.967456284164 39.27879994 359.91408782 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.596963437002 0.00000000 0.00000000 C 2 1 0 2.677012205368 118.86149906 0.00000000 C 3 2 1 2.589604183393 120.72270133 356.11973144 C 4 3 2 2.682487892446 121.16351085 359.08529264 C 5 4 3 2.683513882689 118.47797315 3.83521218 C 6 5 4 2.695419455215 118.98034408 179.19512009 C 7 6 5 2.587582704984 120.55030669 2.01460523 C 8 7 6 2.681587598781 120.37718510 358.81167040 C 9 8 7 2.588256647770 120.38619000 359.43195174 H 1 2 3 2.078755389391 116.78686889 185.85694879 C 2 1 3 2.858433752498 116.33701391 179.47270502 O 12 2 1 2.278487128713 120.07700627 345.67774097 O 12 2 1 2.582989487360 118.54148851 164.07282834 H 14 12 2 1.888698209311 114.95814797 350.75447044 H 3 2 1 2.055661033223 122.18803524 176.02906593 H 4 3 2 2.057429619010 119.84337076 179.64965129 H 10 9 8 2.059324195554 120.25707768 180.59377007 H 9 8 7 2.058700610145 119.50389714 179.50313227 H 8 7 6 2.056896573812 120.22250019 178.71827752 H 7 6 5 2.054510802991 118.78155663 182.31447550 C 6 5 4 6.282706940135 94.59997658 264.51527181 C 22 6 5 2.644608440077 82.22613601 76.03258528 C 23 22 6 2.657026223656 119.98615129 274.00632897 C 24 23 22 2.622874695106 120.51638215 0.46641780 C 25 24 23 2.628437446029 119.64470441 1.01617972 C 22 6 5 2.646421723024 89.69277719 316.49722416 C 27 22 6 2.722871779052 121.16611281 262.77693591 N 28 27 22 2.180714378872 175.85723014 135.32756392 C 26 25 24 2.722420672137 119.08826315 176.78157697 N 30 26 25 2.181346397296 178.14717564 308.87497378 C 24 23 22 2.723699910988 120.68091538 177.68270700 N 32 24 23 2.183958377476 176.44229962 238.84057666 C 23 22 6 2.728198379785 121.80837270 94.13988182 O 22 6 5 4.461131174073 123.09601168 216.06270237 C 35 22 6 2.264228847981 33.85173048 317.21875945 N 34 23 22 2.184367561365 177.25953902 204.48835524 H 25 24 23 2.052163577875 120.15429759 179.44911447 H 36 35 22 3.664268217712 149.24290005 179.97283601 O 39 36 35 1.828227423612 39.27879994 359.91408782 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18256 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48073 la=0 lb=0: 4882 shell pairs la=1 lb=0: 6577 shell pairs la=1 lb=1: 2236 shell pairs la=2 lb=0: 2481 shell pairs la=2 lb=1: 1741 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2840.932242855206 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.306e-04 Time for diagonalization ... 0.032 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.050 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209833 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26501 Total number of batches ... 227 Average number of points per batch ... 116 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59245 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129904 Total number of batches ... 1036 Average number of points per batch ... 125 Average number of grid points per atom ... 3248 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2715007608912856 0.00e+00 1.52e-03 1.30e-02 7.63e-02 0.700 4.1 2 -1364.2805100685609432 -9.01e-03 1.33e-03 1.14e-02 6.24e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -1364.2877997727937327 -7.29e-03 1.19e-03 1.11e-02 4.95e-02 0.700 2.0 4 -1364.2934442423920700 -5.64e-03 3.14e-03 3.03e-02 3.71e-02 0.000 2.0 5 -1364.3093458261337219 -1.59e-02 3.53e-04 3.28e-03 3.82e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -1364.3094450090393366 -9.92e-05 1.78e-04 1.62e-03 1.37e-03 2.0 *** Restarting incremental Fock matrix formation *** 7 -1364.3094741755739960 -2.92e-05 1.18e-04 1.07e-03 2.01e-04 4.1 8 -1364.3094800076041793 -5.83e-06 8.67e-05 6.21e-04 1.46e-04 3.1 9 -1364.3094827388313206 -2.73e-06 1.79e-05 1.62e-04 3.58e-05 2.9 10 -1364.3094828337652871 -9.49e-08 1.05e-05 7.96e-05 1.85e-05 2.7 11 -1364.3094828644289009 -3.07e-08 3.86e-06 2.51e-05 7.19e-06 3.3 12 -1364.3094828717585187 -7.33e-09 2.22e-06 1.34e-05 5.82e-06 2.6 13 -1364.3094828731709640 -1.41e-09 8.13e-07 4.83e-06 1.87e-06 2.2 14 -1364.3094828735538613 -3.83e-10 4.12e-07 3.05e-06 7.67e-07 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.760 sec) Old exchange energy : -55.866732245 Eh New exchange energy : -55.866808535 Eh Exchange energy change after final integration : -0.000076291 Eh Total energy after final integration : -1364.309559164 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.30955916446919 Eh -37124.75049 eV Components: Nuclear Repulsion : 2840.93224285520591 Eh 77305.69647 eV Electronic Energy : -4205.24172572902262 Eh -114430.44489 eV One Electron Energy: -7496.70720278180579 Eh -203995.77393 eV Two Electron Energy: 3291.46547705278317 Eh 89565.32904 eV Virial components: Potential Energy : -2721.59422104032410 Eh -74058.34381 eV Kinetic Energy : 1357.28466187585491 Eh 36933.59332 eV Virial Ratio : 2.00517569931049 DFT components: N(Alpha) : 100.999672839095 electrons N(Beta) : 100.999672839095 electrons N(Total) : 201.999345678191 electrons E(X) : -120.633967184430 Eh E(C) : -8.582178721345 Eh E(XC) : -129.216145905775 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.8290e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 3.0519e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 4.1217e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.3750e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 7.6677e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.0891e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 46 sec Finished LeanSCF after 46.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6290, 0.9860, 0.2105) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110386729 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.419945893866 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000123766 0.000631884 0.001324533 2 C : -0.000609079 0.000188982 0.001184230 3 C : -0.000573204 -0.000786480 0.001114020 4 C : -0.000495414 -0.001079458 0.001095201 5 C : 0.000038417 -0.000712141 0.001316421 6 C : 0.000225375 0.000365459 0.001410031 7 C : 0.000745346 0.000701148 0.001184496 8 C : 0.000958625 0.000263444 0.000954585 9 C : 0.000921323 -0.000437522 0.000988510 10 C : 0.000558338 -0.000969207 0.001107539 11 H : -0.000038039 0.000280983 0.000236062 12 C : -0.000865005 0.000530296 0.000598264 13 O : -0.000384944 0.000629865 0.000488197 14 O : -0.000938898 0.000086658 0.000248424 15 H : -0.000289688 0.000105989 0.000064120 16 H : -0.000187027 -0.000242045 0.000170694 17 H : -0.000120248 -0.000301491 0.000145972 18 H : 0.000094931 -0.000297492 0.000178188 19 H : 0.000231279 -0.000127695 0.000118498 20 H : 0.000218152 0.000105730 0.000113757 21 H : 0.000174179 0.000231221 0.000192509 22 C : 0.000179552 0.000634665 -0.001197168 23 C : -0.000437996 0.000306319 -0.001347162 24 C : -0.000527136 -0.000479098 -0.001300142 25 C : -0.000285134 -0.000898834 -0.001097214 26 C : 0.000142530 -0.000738136 -0.001134273 27 C : 0.000493948 -0.000067359 -0.001239050 28 C : 0.001177548 0.000166873 -0.000798592 29 N : 0.001213918 0.000176598 -0.000414395 30 C : 0.000402304 -0.001054260 -0.000677198 31 N : 0.000458348 -0.000939991 -0.000295779 32 C : -0.000923555 -0.000674883 -0.000958753 33 N : -0.000997043 -0.000651803 -0.000609089 34 C : -0.000708149 0.000918186 -0.001051678 35 O : 0.000268575 0.000748793 -0.000533003 36 C : 0.000346477 0.001100398 -0.000508842 37 N : -0.000648924 0.001020830 -0.000835357 38 H : -0.000090218 -0.000293759 -0.000149181 39 H : 0.000166170 0.000456422 -0.000114936 40 O : 0.000228131 0.001100912 0.000027563 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0075730223 RMS gradient ... 0.0006913192 MAX gradient ... 0.0014100306 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002838846 -0.006673258 -0.000325032 2 C : 0.002659789 0.001990283 0.001779577 3 C : 0.001226860 0.005171051 0.000889922 4 C : -0.000618555 -0.000725116 0.000322566 5 C : -0.000558351 0.000338202 0.000071146 6 C : 0.000984737 -0.001683224 -0.000205805 7 C : 0.001939199 0.001144911 0.000085852 8 C : -0.000158726 -0.000456869 -0.000005139 9 C : -0.000319317 0.000344188 0.000164323 10 C : 0.000742156 -0.000308012 0.000371215 11 H : -0.002137635 0.005351335 0.001333897 12 C : 0.004892810 0.001980163 0.002187413 13 O : 0.008628825 0.008604235 0.002335687 14 O : -0.011994506 0.013917522 0.002849904 15 H : -0.004791709 -0.024554234 -0.010836793 16 H : 0.003072127 -0.002690972 -0.000641436 17 H : 0.000025126 0.000895511 -0.000163480 18 H : 0.000223983 0.000287835 -0.000468482 19 H : 0.000270433 -0.000145764 -0.000076679 20 H : -0.000047161 -0.000208908 -0.000102220 21 H : -0.000987275 -0.002003475 0.000303515 22 C : -0.000575027 -0.000287247 0.000639308 23 C : 0.000590869 -0.000233239 -0.000583128 24 C : 0.000112424 -0.000041570 -0.000583798 25 C : -0.000169493 0.000244373 -0.000422589 26 C : 0.000181435 0.000855704 0.000143029 27 C : -0.000210246 -0.001069825 -0.000446847 28 C : -0.000825078 -0.000306608 -0.000819194 29 N : -0.000226806 0.000220501 0.000487396 30 C : -0.000018587 -0.000156063 0.000125560 31 N : -0.000304535 0.000694345 0.000160692 32 C : 0.001986864 0.000637795 0.000297740 33 N : -0.001704009 -0.002344409 -0.000350304 34 C : -0.000218263 -0.000546461 0.000278259 35 O : 0.001772674 0.001355059 -0.003390559 36 C : 0.000430270 -0.002310541 0.002543335 37 N : -0.002406757 0.000760927 0.001324991 38 H : 0.000167478 0.000672495 -0.000023745 39 H : 0.002377323 0.002981536 -0.000787974 40 O : -0.001174501 -0.001702175 0.001537876 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : 0.0001122423 0.0002339519 -0.0002538170 Norm of the Cartesian gradient ... 0.0389962007 RMS gradient ... 0.0035598498 MAX gradient ... 0.0245542344 ------- TIMINGS ------- Total SCF gradient time .... 16.910 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.7%) RI-J Coulomb gradient .... 0.940 sec ( 5.6%) COSX gradient .... 14.345 sec ( 84.8%) XC gradient .... 1.454 sec ( 8.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.9 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.419945894 Eh Current gradient norm .... 0.038996201 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.769094083 Lowest eigenvalues of augmented Hessian: -0.021394770 -0.000444047 0.000215787 0.000884076 0.001154820 Length of the computed step .... 0.831023923 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001612 iter: 5 x= -0.013111 g= 654.463999 f(x)= 3.109265 iter: 10 x= -0.041808 g= 9.565418 f(x)= 0.008732 The output lambda is .... -0.041837 (14 iterations) The final length of the internal step .... 0.466666667 Converting the step to Cartesian space: Initial RMS(Int)= 0.0289972557 Transforming coordinates: Iter 0: RMS(Cart)= 0.2453363994 RMS(Int)= 0.9532304880 Iter 5: RMS(Cart)= 0.0000378716 RMS(Int)= 0.0000211804 Iter 10: RMS(Cart)= 0.0000014178 RMS(Int)= 0.0000008694 Iter 15: RMS(Cart)= 0.0000000594 RMS(Int)= 0.0000000378 done Storing new coordinates .... done The predicted energy change is .... -0.011319903 Previously predicted energy change .... -0.002297220 Actually observed energy change .... 0.000120163 Ratio of predicted to observed change .... 0.052307922 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001201628 0.0000050000 NO RMS gradient 0.0029152725 0.0001000000 NO MAX gradient 0.0265702645 0.0003000000 NO RMS step 0.0289972557 0.0020000000 NO MAX step 0.2075678166 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1098 Max(Angles) 4.87 Max(Dihed) 3.88 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3743 -0.003355 -0.0022 1.3720 2. B(C 2,C 1) 1.4166 -0.001042 0.0008 1.4174 3. B(C 3,C 2) 1.3704 -0.000198 -0.0059 1.3645 4. B(C 4,C 3) 1.4195 -0.001373 0.0013 1.4208 5. B(C 5,C 4) 1.4201 -0.001695 -0.0005 1.4196 6. B(C 5,C 0) 1.4210 0.001684 -0.0269 1.3941 7. B(C 6,C 5) 1.4264 0.000134 -0.0111 1.4153 8. B(C 7,C 6) 1.3693 0.000079 0.0013 1.3706 9. B(C 8,C 7) 1.4190 -0.000710 0.0008 1.4198 10. B(C 9,C 8) 1.3696 -0.000551 -0.0000 1.3696 11. B(C 9,C 4) 1.4241 0.001015 -0.0046 1.4195 12. B(H 10,C 0) 1.1000 0.003193 -0.0449 1.0552 13. B(C 11,C 1) 1.5126 0.002679 -0.0126 1.5000 14. B(O 12,C 11) 1.2057 0.009694 -0.0806 1.1251 15. B(O 13,C 11) 1.3669 0.021134 -0.1039 1.2630 16. B(H 14,O 13) 0.9995 0.026570 -0.1098 0.8896 17. B(H 15,C 2) 1.0878 -0.001436 -0.0020 1.0858 18. B(H 16,C 3) 1.0887 -0.000890 -0.0018 1.0870 19. B(H 17,C 9) 1.0897 -0.000282 -0.0003 1.0895 20. B(H 18,C 8) 1.0894 0.000311 -0.0001 1.0894 21. B(H 19,C 7) 1.0885 -0.000136 -0.0006 1.0878 22. B(H 20,C 6) 1.0872 -0.001225 0.0020 1.0892 23. B(C 22,C 21) 1.3995 0.004225 -0.0059 1.3936 24. B(C 23,C 22) 1.4060 0.002315 -0.0036 1.4024 25. B(C 24,C 23) 1.3880 -0.001450 -0.0041 1.3839 26. B(C 25,C 24) 1.3909 -0.002336 -0.0041 1.3868 27. B(C 26,C 25) 1.4011 -0.002709 -0.0006 1.4005 28. B(C 26,C 21) 1.4004 -0.000452 -0.0052 1.3953 29. B(C 27,C 26) 1.4409 -0.001060 0.0009 1.4418 30. B(N 28,C 27) 1.1540 -0.000179 0.0007 1.1547 31. B(C 29,C 25) 1.4406 -0.000714 -0.0024 1.4383 32. B(C 29,H 17) 3.1903 0.001352 -0.0084 3.1819 33. B(N 30,C 29) 1.1543 -0.000729 -0.0016 1.1527 34. B(C 31,C 23) 1.4413 0.000180 -0.0049 1.4364 35. B(N 32,H 15) 2.9883 -0.000544 0.0109 2.9992 36. B(N 32,C 31) 1.1557 0.002228 -0.0012 1.1545 37. B(C 33,C 22) 1.4437 0.002058 -0.0110 1.4327 38. B(C 35,O 34) 1.1982 0.003923 -0.0032 1.1950 39. B(C 35,C 21) 1.5200 0.002434 -0.0050 1.5151 40. B(N 36,C 33) 1.1559 0.002369 -0.0095 1.1464 41. B(H 37,C 24) 1.0860 -0.000689 -0.0015 1.0844 42. B(H 38,C 0) 2.6851 -0.000350 -0.0024 2.6827 43. B(H 38,C 6) 2.9927 0.000275 -0.0258 2.9669 44. B(H 38,H 10) 2.2813 0.000036 0.0024 2.2837 45. B(H 38,H 20) 2.6144 0.001336 -0.0180 2.5964 46. B(O 39,H 20) 2.9724 -0.001199 0.0046 2.9771 47. B(O 39,H 38) 0.9675 -0.003529 0.0161 0.9835 48. B(O 39,C 35) 1.3385 0.000632 -0.0064 1.3321 49. A(C 1,C 0,H 38) 122.90 -0.001287 0.78 123.68 50. A(C 5,C 0,H 10) 121.50 -0.000197 -0.20 121.30 51. A(C 5,C 0,H 38) 90.07 -0.000390 -0.14 89.93 52. A(C 1,C 0,H 10) 116.79 -0.001450 -0.23 116.56 53. A(H 10,C 0,H 38) 57.02 0.000420 -0.13 56.90 54. A(C 1,C 0,C 5) 121.72 0.001648 0.43 122.15 55. A(C 0,C 1,C 2) 118.86 -0.002336 0.35 119.21 56. A(C 0,C 1,C 11) 116.34 -0.005371 -3.99 112.35 57. A(C 2,C 1,C 11) 124.80 0.007714 3.64 128.44 58. A(C 3,C 2,H 15) 117.09 -0.004755 0.25 117.34 59. A(C 1,C 2,C 3) 120.72 0.001428 -0.49 120.23 60. A(C 1,C 2,H 15) 122.19 0.003328 0.24 122.43 61. A(C 2,C 3,C 4) 121.16 0.000568 -0.42 120.74 62. A(C 4,C 3,H 16) 118.99 -0.000252 0.05 119.04 63. A(C 2,C 3,H 16) 119.84 -0.000321 0.38 120.23 64. A(C 5,C 4,C 9) 119.12 0.000348 -0.19 118.93 65. A(C 3,C 4,C 9) 122.40 0.001177 -0.29 122.11 66. A(C 3,C 4,C 5) 118.48 -0.001527 0.49 118.96 67. A(C 0,C 5,C 4) 118.78 0.000127 -0.20 118.58 68. A(C 0,C 5,C 6) 122.23 0.000162 -0.32 121.91 69. A(C 4,C 5,C 6) 118.98 -0.000301 0.53 119.51 70. A(C 5,C 6,H 20) 118.78 0.000091 0.25 119.03 71. A(C 7,C 6,H 20) 120.67 -0.000193 -0.06 120.60 72. A(H 20,C 6,H 38) 59.49 0.000433 0.34 59.83 73. A(C 7,C 6,H 38) 134.70 -0.000521 -0.28 134.42 74. A(C 5,C 6,H 38) 78.15 -0.000279 0.33 78.48 75. A(C 5,C 6,C 7) 120.55 0.000104 -0.18 120.37 76. A(C 6,C 7,H 19) 120.22 0.000092 0.01 120.23 77. A(C 6,C 7,C 8) 120.38 0.000173 -0.10 120.27 78. A(C 8,C 7,H 19) 119.40 -0.000266 0.10 119.50 79. A(C 9,C 8,H 18) 120.11 0.000124 -0.06 120.05 80. A(C 7,C 8,C 9) 120.39 -0.000205 0.00 120.39 81. A(C 7,C 8,H 18) 119.50 0.000082 0.05 119.56 82. A(C 4,C 9,C 8) 120.55 -0.000116 -0.06 120.49 83. A(C 4,C 9,H 17) 119.19 0.000581 -0.08 119.11 84. A(C 8,C 9,H 17) 120.26 -0.000473 0.14 120.40 85. A(C 0,H 10,H 38) 99.12 -0.001216 1.22 100.34 86. A(C 1,C 11,O 13) 118.54 0.007276 3.79 122.33 87. A(C 1,C 11,O 12) 120.08 -0.012238 1.21 121.28 88. A(O 12,C 11,O 13) 121.36 0.004930 -4.87 116.49 89. A(C 11,O 13,H 14) 114.96 0.011458 -4.86 110.10 90. A(H 38,H 20,O 39) 18.55 -0.000546 0.22 18.78 91. A(C 6,H 20,O 39) 104.75 -0.000568 -0.28 104.46 92. A(C 6,H 20,H 38) 99.51 -0.000198 -0.61 98.90 93. A(C 26,C 21,C 35) 117.56 -0.007048 -0.26 117.29 94. A(C 22,C 21,C 35) 123.04 0.008144 0.12 123.16 95. A(C 22,C 21,C 26) 119.19 -0.001091 0.14 119.33 96. A(C 23,C 22,C 33) 118.21 -0.002400 1.30 119.51 97. A(C 21,C 22,C 33) 121.81 0.004749 -1.45 120.36 98. A(C 21,C 22,C 23) 119.99 -0.002348 0.15 120.14 99. A(C 24,C 23,C 31) 118.75 -0.004750 0.21 118.96 100. A(C 22,C 23,C 31) 120.68 0.003968 0.02 120.70 101. A(C 22,C 23,C 24) 120.52 0.000785 -0.19 120.32 102. A(C 25,C 24,H 37) 120.18 -0.000309 -0.07 120.11 103. A(C 23,C 24,H 37) 120.15 -0.000464 -0.02 120.13 104. A(C 23,C 24,C 25) 119.64 0.000762 0.11 119.76 105. A(C 26,C 25,C 29) 120.58 -0.000010 0.07 120.65 106. A(C 24,C 25,C 29) 119.09 0.000053 -0.06 119.02 107. A(C 24,C 25,C 26) 120.32 -0.000048 0.01 120.33 108. A(C 25,C 26,C 27) 118.49 -0.000524 -0.28 118.21 109. A(C 21,C 26,C 27) 121.17 -0.001403 0.49 121.66 110. A(C 21,C 26,C 25) 120.30 0.001900 -0.19 120.11 111. L(C 26,C 27,N 28,C 21, 2) 173.38 -0.000214 0.30 173.68 112. L(C 26,C 27,N 28,C 21, 1) 182.80 -0.000718 1.24 184.04 113. L(C 25,C 29,N 30,C 24, 2) 182.80 0.000098 -0.19 182.61 114. L(C 25,C 29,N 30,C 24, 1) 178.81 0.000433 -0.50 178.31 115. L(C 23,C 31,N 32,C 24, 2) 174.44 0.000698 -0.47 173.97 116. L(C 23,C 31,N 32,C 24, 1) 177.89 -0.003829 0.81 178.70 117. L(C 22,C 33,N 36,C 21, 2) 182.58 0.000562 -0.57 182.01 118. L(C 22,C 33,N 36,C 21, 1) 182.47 0.002336 -1.88 180.60 119. A(O 34,C 35,O 39) 122.01 -0.001681 0.54 122.55 120. A(C 21,C 35,O 39) 117.89 0.003107 -0.10 117.79 121. A(C 21,C 35,O 34) 120.10 -0.001427 -0.42 119.68 122. A(C 0,H 38,C 6) 51.75 0.000370 -0.53 51.22 123. A(C 0,H 38,H 10) 23.86 0.000796 -1.09 22.77 124. A(C 0,H 38,H 20) 61.74 0.000167 -0.49 61.25 125. A(C 0,H 38,O 39) 158.05 -0.000463 0.91 158.96 126. A(C 6,H 38,H 10) 61.64 0.000717 -1.24 60.40 127. A(C 6,H 38,H 20) 21.00 -0.000235 0.27 21.27 128. A(C 6,H 38,O 39) 107.80 -0.000723 1.21 109.01 129. A(H 10,H 38,H 20) 62.16 0.000323 -1.00 61.16 130. A(H 10,H 38,O 39) 161.16 -0.000322 0.05 161.22 131. A(H 20,H 38,O 39) 102.15 -0.000422 0.94 103.08 132. A(H 20,O 39,H 38) 59.30 0.000968 -1.16 58.14 133. A(H 20,O 39,C 35) 104.87 -0.001258 -0.89 103.98 134. A(C 35,O 39,H 38) 113.49 -0.000477 1.62 115.11 135. D(C 2,C 1,C 0,C 5) 5.73 0.000888 -1.60 4.14 136. D(C 2,C 1,C 0,H 38) 119.41 0.000670 -0.68 118.73 137. D(C 11,C 1,C 0,H 10) 5.33 0.000873 -2.38 2.95 138. D(C 2,C 1,C 0,H 10) -174.14 0.000133 -0.76 -174.90 139. D(C 11,C 1,C 0,C 5) -174.79 0.001629 -3.22 -178.01 140. D(C 3,C 2,C 1,C 0) -3.88 -0.000911 0.87 -3.01 141. D(H 15,C 2,C 1,C 0) 176.03 0.000030 -0.23 175.80 142. D(H 15,C 2,C 1,C 11) -3.40 -0.000697 1.52 -1.87 143. D(C 3,C 2,C 1,C 11) 176.70 -0.001638 2.62 179.31 144. D(C 4,C 3,C 2,H 15) 179.17 -0.000673 1.52 180.69 145. D(H 16,C 3,C 2,C 1) 179.65 0.000770 -0.72 178.93 146. D(H 16,C 3,C 2,H 15) -0.26 -0.000132 0.33 0.07 147. D(C 4,C 3,C 2,C 1) -0.91 0.000229 0.47 -0.44 148. D(C 5,C 4,C 3,C 2) 3.84 0.000487 -0.97 2.86 149. D(C 5,C 4,C 3,H 16) -176.72 -0.000050 0.21 -176.51 150. D(C 9,C 4,C 3,C 2) -175.84 0.000887 -1.56 -177.39 151. D(C 9,C 4,C 3,H 16) 3.60 0.000350 -0.37 3.23 152. D(C 6,C 5,C 0,H 10) -4.17 -0.000085 0.87 -3.30 153. D(C 0,C 5,C 4,C 9) 177.67 -0.000926 0.76 178.43 154. D(C 6,C 5,C 4,C 3) 179.20 0.000048 -0.42 178.77 155. D(C 6,C 5,C 4,C 9) -1.12 -0.000335 0.14 -0.98 156. D(C 0,C 5,C 4,C 3) -2.01 -0.000543 0.20 -1.82 157. D(C 4,C 5,C 0,H 38) -132.53 0.000858 -0.01 -132.54 158. D(C 4,C 5,C 0,H 10) 177.08 0.000532 0.22 177.30 159. D(C 6,C 5,C 0,C 1) 175.96 -0.000875 1.75 177.71 160. D(C 4,C 5,C 0,C 1) -2.79 -0.000258 1.10 -1.69 161. D(H 38,C 6,C 5,C 0) -41.44 -0.000152 -0.86 -42.30 162. D(H 20,C 6,C 5,C 0) 3.57 0.000110 -0.26 3.30 163. D(H 20,C 6,C 5,C 4) -177.69 -0.000503 0.38 -177.30 164. D(C 7,C 6,C 5,C 4) 2.01 0.000003 -0.05 1.97 165. D(C 7,C 6,C 5,C 0) -176.73 0.000616 -0.69 -177.43 166. D(H 19,C 7,C 6,H 20) -1.59 0.000322 -0.17 -1.76 167. D(H 19,C 7,C 6,C 5) 178.72 -0.000194 0.27 178.99 168. D(C 8,C 7,C 6,H 38) -105.59 0.000968 -0.11 -105.70 169. D(C 8,C 7,C 6,H 20) 178.51 0.000696 -0.48 178.03 170. D(C 8,C 7,C 6,C 5) -1.19 0.000180 -0.04 -1.23 171. D(H 18,C 8,C 7,H 19) -0.40 -0.000066 -0.03 -0.43 172. D(H 18,C 8,C 7,C 6) 179.50 -0.000437 0.28 179.78 173. D(C 9,C 8,C 7,H 19) 179.52 0.000342 -0.26 179.27 174. D(C 9,C 8,C 7,C 6) -0.57 -0.000029 0.05 -0.52 175. D(H 17,C 9,C 8,H 18) 0.52 -0.000510 0.56 1.08 176. D(C 4,C 9,C 8,H 18) -178.61 0.000096 -0.19 -178.80 177. D(C 4,C 9,C 8,C 7) 1.46 -0.000314 0.04 1.50 178. D(H 17,C 9,C 4,C 5) -179.74 0.001103 -0.89 -180.63 179. D(H 17,C 9,C 4,C 3) -0.07 0.000695 -0.30 -0.36 180. D(H 17,C 9,C 8,C 7) -179.41 -0.000921 0.79 -178.61 181. D(C 8,C 9,C 4,C 3) 179.08 0.000086 0.44 179.52 182. D(C 8,C 9,C 4,C 5) -0.60 0.000494 -0.14 -0.74 183. D(H 38,H 10,C 0,C 5) 66.69 -0.000005 -0.19 66.49 184. D(H 38,H 10,C 0,C 1) -113.44 0.000751 -1.03 -114.47 185. D(O 12,C 11,C 1,C 2) 165.12 0.002145 -3.88 161.24 186. D(O 12,C 11,C 1,C 0) -14.32 0.001421 -2.16 -16.48 187. D(O 13,C 11,C 1,C 2) -16.49 0.000967 -0.57 -17.06 188. D(O 13,C 11,C 1,C 0) 164.07 0.000243 1.15 165.22 189. D(H 14,O 13,C 11,O 12) 169.13 -0.000054 3.29 172.42 190. D(H 14,O 13,C 11,C 1) -9.25 0.001427 -0.23 -9.47 191. D(O 39,H 20,C 6,C 5) -71.67 0.000567 -0.75 -72.41 192. D(O 39,H 20,C 6,C 7) 108.63 0.000060 -0.32 108.32 193. D(O 39,H 20,C 6,H 38) -18.22 0.000499 -0.11 -18.33 194. D(H 38,H 20,C 6,C 7) 126.85 -0.000438 -0.20 126.65 195. D(H 38,H 20,C 6,C 5) -53.45 0.000069 -0.63 -54.08 196. D(C 23,C 22,C 21,C 35) 173.82 -0.001236 0.37 174.20 197. D(C 23,C 22,C 21,C 26) -0.72 -0.000907 0.38 -0.34 198. D(C 33,C 22,C 21,C 35) -6.04 -0.001606 1.90 -4.15 199. D(C 33,C 22,C 21,C 26) 179.41 -0.001276 1.91 181.32 200. D(C 31,C 23,C 22,C 33) -2.45 0.001310 -1.14 -3.59 201. D(C 31,C 23,C 22,C 21) 177.68 0.000943 0.31 178.00 202. D(C 24,C 23,C 22,C 33) -179.66 0.001381 -2.05 -181.71 203. D(C 24,C 23,C 22,C 21) 0.47 0.001015 -0.60 -0.13 204. D(H 37,C 24,C 23,C 31) 2.18 -0.000699 -0.14 2.04 205. D(H 37,C 24,C 23,C 22) 179.45 -0.000533 0.74 180.19 206. D(C 25,C 24,C 23,C 31) -176.25 -0.000236 -0.83 -177.08 207. D(C 25,C 24,C 23,C 22) 1.02 -0.000069 0.06 1.07 208. D(C 29,C 25,C 24,H 37) -1.65 -0.000823 0.56 -1.09 209. D(C 29,C 25,C 24,C 23) 176.78 -0.001289 1.25 178.03 210. D(C 26,C 25,C 24,H 37) 179.33 -0.000511 0.00 179.34 211. D(C 26,C 25,C 24,C 23) -2.23 -0.000977 0.69 -1.54 212. D(C 27,C 26,C 25,C 29) 0.69 0.000592 -0.84 -0.15 213. D(C 27,C 26,C 25,C 24) 179.69 0.000276 -0.27 179.42 214. D(C 21,C 26,C 25,C 29) -177.02 0.001397 -1.47 -178.49 215. D(C 21,C 26,C 25,C 24) 1.98 0.001081 -0.91 1.07 216. D(C 27,C 26,C 21,C 35) 7.02 0.000192 -0.29 6.73 217. D(C 27,C 26,C 21,C 22) -178.14 0.000691 -0.27 -178.41 218. D(C 25,C 26,C 21,C 35) -175.33 -0.000611 0.34 -174.99 219. D(C 25,C 26,C 21,C 22) -0.49 -0.000113 0.36 -0.13 220. D(O 39,C 35,C 21,C 26) -132.04 0.001652 1.89 -130.15 221. D(O 39,C 35,C 21,C 22) 53.33 0.001688 1.88 55.21 222. D(O 34,C 35,C 21,C 26) 47.89 0.000695 -0.64 47.26 223. D(O 34,C 35,C 21,C 22) -126.74 0.000730 -0.65 -127.39 224. D(C 0,H 38,H 20,O 39) 164.04 -0.000406 0.87 164.91 225. D(C 6,H 38,H 20,O 39) 108.19 -0.000792 0.78 108.97 226. D(H 10,H 38,H 20,O 39) -168.87 0.000436 -0.18 -169.05 227. D(H 10,H 38,H 20,C 6) 82.94 0.001228 -0.96 81.98 228. D(C 6,H 38,H 10,C 0) -58.73 0.000115 -0.64 -59.37 229. D(H 20,H 38,H 10,C 0) -82.56 0.000489 -1.19 -83.75 230. D(O 39,H 38,H 10,C 0) -118.33 -0.000495 -0.89 -119.22 231. D(H 10,H 38,C 6,C 5) 48.29 0.000899 -0.57 47.72 232. D(H 20,H 38,C 6,C 7) -104.47 -0.000280 -0.33 -104.80 233. D(H 20,H 38,C 6,C 5) 133.99 0.000044 -0.28 133.71 234. D(O 39,H 38,C 6,H 20) 77.29 0.000528 -0.31 76.98 235. D(O 39,H 38,C 6,C 7) -27.18 0.000247 -0.63 -27.81 236. D(H 10,H 38,C 6,C 7) 169.83 0.000574 -0.62 169.21 237. D(O 39,H 38,C 6,C 5) -148.72 0.000572 -0.59 -149.31 238. D(H 10,H 38,C 0,C 1) 102.72 -0.000999 -0.79 101.93 239. D(H 20,H 38,C 0,H 10) 84.52 0.000178 -1.00 83.51 240. D(O 39,H 38,H 20,C 6) -108.19 0.000792 -0.78 -108.97 241. D(H 20,H 38,C 0,C 5) -43.94 0.000326 -0.98 -44.93 242. D(H 20,H 38,C 0,C 1) -172.77 -0.000821 -1.79 -174.56 243. D(O 39,H 38,C 0,H 10) 130.50 0.000553 -1.83 128.68 244. D(C 0,H 38,H 20,C 6) 55.85 0.000386 0.09 55.94 245. D(O 39,H 38,C 0,C 5) 2.04 0.000701 -1.81 0.24 246. D(O 39,H 38,C 0,C 1) -126.78 -0.000446 -2.61 -129.40 247. D(H 20,O 39,H 38,C 6) -20.95 0.000223 -0.32 -21.27 248. D(H 20,O 39,H 38,H 10) 31.92 0.000901 -0.42 31.50 249. D(C 35,O 39,H 38,C 6) 72.91 -0.000669 -2.75 70.16 250. D(C 35,O 39,H 38,H 10) 125.78 0.000009 -2.84 122.93 251. D(C 35,O 39,H 38,H 20) 93.86 -0.000892 -2.43 91.43 252. D(H 20,O 39,C 35,O 34) -117.48 -0.000005 -0.64 -118.11 253. D(H 20,O 39,C 35,C 21) 62.45 -0.000982 -3.20 59.25 254. D(H 38,O 39,C 35,O 34) 179.95 -0.000586 0.80 180.74 255. D(H 38,O 39,C 35,C 21) -0.12 -0.001562 -1.77 -1.89 256. D(C 35,O 39,H 38,C 0) 53.47 -0.001199 -1.72 51.75 257. D(H 38,O 39,H 20,C 6) 75.68 0.000564 -0.89 74.79 258. D(C 35,O 39,H 20,H 38) -108.78 -0.000195 -2.26 -111.04 259. D(C 35,O 39,H 20,C 6) -33.11 0.000369 -3.15 -36.25 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.204 %) Internal coordinates : 0.000 s ( 0.401 %) B/P matrices and projection : 0.014 s (47.796 %) Hessian update/contruction : 0.002 s ( 6.340 %) Making the step : 0.011 s (38.283 %) Converting the step to Cartesian: 0.001 s ( 2.772 %) Storing new data : 0.000 s ( 0.164 %) Checking convergence : 0.000 s ( 0.237 %) Final printing : 0.001 s ( 3.795 %) Total time : 0.030 s Time for energy+gradient : 69.410 s Time for complete geometry iter : 69.818 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.137178 1.456322 2.048324 C -2.386105 0.891724 1.985702 C -2.504465 -0.518598 1.907248 C -1.387596 -1.298790 1.831834 C -0.092640 -0.714240 1.821471 C 0.026789 0.694292 1.952724 C 1.312413 1.286007 1.969661 C 2.433715 0.512196 1.820412 C 2.317682 -0.895062 1.673002 C 1.086196 -1.494095 1.688956 H -1.098624 2.502694 2.188917 C -3.479261 1.916091 2.061823 O -3.276134 2.960076 2.428737 O -4.674927 1.651049 1.753138 H -4.721754 0.848203 1.372793 H -3.465417 -1.023881 1.923114 H -1.478171 -2.381143 1.789041 H 0.998568 -2.576187 1.597772 H 3.216409 -1.498543 1.551275 H 3.419782 0.971602 1.817233 H 1.396824 2.362278 2.114381 C 0.422097 1.241281 -1.277202 C -0.922691 0.877795 -1.238194 C -1.287444 -0.476016 -1.267221 C -0.316730 -1.459783 -1.336943 C 1.023513 -1.104116 -1.356056 C 1.397578 0.245505 -1.337961 C 2.803882 0.563253 -1.345782 N 3.945270 0.732596 -1.303179 C 2.019854 -2.140949 -1.384719 N 2.794172 -2.994797 -1.380033 C -2.667560 -0.865583 -1.184450 N -3.764716 -1.201208 -1.055915 C -1.943336 1.882627 -1.203081 O 1.660566 2.996336 -2.231187 C 0.888184 2.679599 -1.376184 N -2.767880 2.677735 -1.155450 H -0.602458 -2.505585 -1.361974 H -0.174645 3.147266 0.202464 O 0.447430 3.532674 -0.453459 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.148954 2.752049 3.870772 1 C 6.0000 0 12.011 -4.509085 1.685115 3.752432 2 C 6.0000 0 12.011 -4.732753 -0.980007 3.604176 3 C 6.0000 0 12.011 -2.622176 -2.454357 3.461664 4 C 6.0000 0 12.011 -0.175065 -1.349717 3.442082 5 C 6.0000 0 12.011 0.050623 1.312021 3.690114 6 C 6.0000 0 12.011 2.480101 2.430201 3.722121 7 C 6.0000 0 12.011 4.599055 0.967910 3.440081 8 C 6.0000 0 12.011 4.379785 -1.691421 3.161515 9 C 6.0000 0 12.011 2.052612 -2.823430 3.191664 10 H 1.0000 0 1.008 -2.076098 4.729406 4.136453 11 C 6.0000 0 12.011 -6.574850 3.620887 3.896281 12 O 8.0000 0 15.999 -6.190995 5.593733 4.589647 13 O 8.0000 0 15.999 -8.834332 3.120030 3.312950 14 H 1.0000 0 1.008 -8.922822 1.602872 2.594203 15 H 1.0000 0 1.008 -6.548690 -1.934854 3.634159 16 H 1.0000 0 1.008 -2.793339 -4.499708 3.380798 17 H 1.0000 0 1.008 1.887020 -4.868288 3.019351 18 H 1.0000 0 1.008 6.078133 -2.831835 2.931485 19 H 1.0000 0 1.008 6.462451 1.836061 3.434073 20 H 1.0000 0 1.008 2.639614 4.464058 3.995601 21 C 6.0000 0 12.011 0.797648 2.345681 -2.413562 22 C 6.0000 0 12.011 -1.743633 1.658792 -2.339848 23 C 6.0000 0 12.011 -2.432917 -0.899540 -2.394700 24 C 6.0000 0 12.011 -0.598532 -2.758591 -2.526456 25 C 6.0000 0 12.011 1.934159 -2.086477 -2.562574 26 C 6.0000 0 12.011 2.641039 0.463938 -2.528380 27 C 6.0000 0 12.011 5.298568 1.064395 -2.543160 28 N 7.0000 0 14.007 7.455480 1.384405 -2.462652 29 C 6.0000 0 12.011 3.816970 -4.045807 -2.616741 30 N 7.0000 0 14.007 5.280220 -5.659346 -2.607885 31 C 6.0000 0 12.011 -5.040957 -1.635715 -2.238285 32 N 7.0000 0 14.007 -7.114282 -2.269954 -1.995390 33 C 6.0000 0 12.011 -3.672372 3.557649 -2.273493 34 O 8.0000 0 15.999 3.138015 5.662254 -4.216332 35 C 6.0000 0 12.011 1.678424 5.063709 -2.600611 36 N 7.0000 0 14.007 -5.230535 5.060186 -2.183484 37 H 1.0000 0 1.008 -1.138481 -4.734869 -2.573758 38 H 1.0000 0 1.008 -0.330031 5.947471 0.382601 39 O 8.0000 0 15.999 0.845521 6.675787 -0.856913 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.372046629200 0.00000000 0.00000000 C 2 1 0 1.417452487106 119.20694632 0.00000000 C 3 2 1 1.364472039096 120.24003148 356.95497346 C 4 3 2 1.420815239658 120.74282327 359.57174055 C 1 2 3 1.394505830601 122.12626310 4.12543968 C 6 1 2 1.415359773520 121.93098052 177.68891585 C 7 6 1 1.370539121674 120.38502116 182.59575761 C 8 7 6 1.419706634006 120.27111228 358.78325394 C 9 8 7 1.369545484021 120.38725436 359.48576926 H 1 2 3 1.056478401999 116.54213633 185.06956386 C 2 1 3 1.500037158359 112.33562599 177.94796083 O 12 2 1 1.125073807432 121.24184578 343.47527919 O 12 2 1 1.262992897614 122.28933076 165.27068813 H 14 12 2 0.889615888117 110.10303115 350.61429479 H 3 2 1 1.085813811383 122.41851650 175.76313613 H 4 3 2 1.086979281741 120.22031076 178.93919713 H 10 9 8 1.089456830100 120.38368916 181.34676426 H 9 8 7 1.089365405753 119.55718872 179.76388518 H 8 7 6 1.087838081139 120.23091273 178.98034114 H 7 6 1 1.089232873562 119.01731917 3.29266616 C 6 1 2 3.299679872076 94.38836879 96.24810881 C 22 6 1 1.393592188784 79.26639185 311.61490586 C 23 22 6 1.402387809388 120.14558435 275.22663574 C 24 23 22 1.383815912242 120.32315983 359.89246203 C 25 24 23 1.386764269615 119.75618218 1.05671810 C 22 6 1 1.395285928243 90.46277070 191.81831163 C 27 22 6 1.441775274471 121.66003951 259.54455673 N 28 27 22 1.154668377584 175.07021752 147.77085822 C 26 25 24 1.438241148266 119.00543567 177.99268097 N 30 26 25 1.152669544629 177.84805102 320.56891893 C 24 23 22 1.436429940832 120.69818477 177.99522173 N 32 24 23 1.154520315740 176.67106244 251.49394142 C 23 22 6 1.432702537868 120.34443572 96.84229014 O 22 6 1 2.350342316897 125.74815846 91.05462135 C 35 22 6 1.194958603339 34.01029161 318.02206444 N 34 23 22 1.146446178735 178.85704653 237.68593782 H 25 24 23 1.084420624554 120.12752063 180.16863049 H 36 35 22 1.959705550364 149.73200472 176.43840093 O 39 36 35 0.982726305863 38.05829420 1.41496014 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.592792372158 0.00000000 0.00000000 C 2 1 0 2.678597008475 119.20694632 0.00000000 C 3 2 1 2.578478471284 120.24003148 356.95497346 C 4 3 2 2.684951689856 120.74282327 359.57174055 C 1 2 3 2.635234111992 122.12626310 4.12543968 C 6 1 2 2.674642352922 121.93098052 177.68891585 C 7 6 1 2.589943595789 120.38502116 182.59575761 C 8 7 6 2.682856728782 120.27111228 358.78325394 C 9 8 7 2.588065892748 120.38725436 359.48576926 H 1 2 3 1.996454846181 116.54213633 185.06956386 C 2 1 3 2.834659420003 112.33562599 177.94796083 O 12 2 1 2.126081376494 121.24184578 343.47527919 O 12 2 1 2.386710685579 122.28933076 165.27068813 H 14 12 2 1.681130392927 110.10303115 350.61429479 H 3 2 1 2.051890735943 122.41851650 175.76313613 H 4 3 2 2.054093155737 120.22031076 178.93919713 H 10 9 8 2.058775043619 120.38368916 181.34676426 H 9 8 7 2.058602276641 119.55718872 179.76388518 H 8 7 6 2.055716051404 120.23091273 178.98034114 H 7 6 1 2.058351827097 119.01731917 3.29266616 C 6 1 2 6.235491287836 94.38836879 96.24810881 C 22 6 1 2.633507579174 79.26639185 311.61490586 C 23 22 6 2.650128893294 120.14558435 275.22663574 C 24 23 22 2.615033093900 120.32315983 359.89246203 C 25 24 23 2.620604681879 119.75618218 1.05671810 C 22 6 1 2.636708282893 90.46277070 191.81831163 C 27 22 6 2.724560415410 121.66003951 259.54455673 N 28 27 22 2.182007009133 175.07021752 147.77085822 C 26 25 24 2.717881884760 119.00543567 177.99268097 N 30 26 25 2.178229762260 177.84805102 320.56891893 C 24 23 22 2.714459198738 120.69818477 177.99522173 N 32 24 23 2.181727212797 176.67106244 251.49394142 C 23 22 6 2.707415427944 120.34443572 96.84229014 O 22 6 1 4.441503299901 125.74815846 91.05462135 C 35 22 6 2.258144501683 34.01029161 318.02206444 N 34 23 22 2.166469305089 178.85704653 237.68593782 H 25 24 23 2.049257994382 120.12752063 180.16863049 H 36 35 22 3.703306793313 149.73200472 176.43840093 O 39 36 35 1.857083582681 38.05829420 1.41496014 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18235 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48116 la=0 lb=0: 4878 shell pairs la=1 lb=0: 6563 shell pairs la=1 lb=1: 2236 shell pairs la=2 lb=0: 2470 shell pairs la=2 lb=1: 1748 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.11 MB left = 4066.89 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2851.191683441194 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.249e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209794 Total number of batches ... 3299 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26502 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59251 Total number of batches ... 484 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129838 Total number of batches ... 1031 Average number of points per batch ... 125 Average number of grid points per atom ... 3246 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2055880911016175 0.00e+00 2.43e-03 1.78e-02 8.13e-02 0.700 4.1 2 -1364.2222596463229820 -1.67e-02 2.05e-03 1.51e-02 6.44e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -1364.2353187502062610 -1.31e-02 1.70e-03 1.28e-02 4.94e-02 0.700 2.0 4 -1364.2452233760745912 -9.90e-03 4.39e-03 2.95e-02 3.60e-02 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.2722593223456897 -2.70e-02 4.74e-04 2.67e-03 2.38e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -1364.2724368269823572 -1.78e-04 2.90e-04 1.31e-03 5.19e-04 4.1 7 -1364.2724794293158084 -4.26e-05 2.44e-04 1.30e-03 2.84e-04 3.2 8 -1364.2724874461405307 -8.02e-06 7.00e-05 3.55e-04 1.90e-04 3.2 9 -1364.2724897053271889 -2.26e-06 3.11e-05 1.71e-04 6.07e-05 2.9 10 -1364.2724899352892862 -2.30e-07 1.24e-05 6.88e-05 2.26e-05 3.5 11 -1364.2724900349944619 -9.97e-08 6.11e-06 3.83e-05 1.11e-05 2.8 12 -1364.2724900428506771 -7.86e-09 2.98e-06 1.60e-05 7.91e-06 2.4 13 -1364.2724900480247925 -5.17e-09 1.33e-06 7.75e-06 2.08e-06 2.3 14 -1364.2724900479383905 8.64e-11 6.26e-07 5.43e-06 1.68e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.749 sec) Old exchange energy : -55.938157437 Eh New exchange energy : -55.938220831 Eh Exchange energy change after final integration : -0.000063394 Eh Total energy after final integration : -1364.272553441 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.27255344119817 Eh -37123.74351 eV Components: Nuclear Repulsion : 2851.19168344119362 Eh 77584.87005 eV Electronic Energy : -4215.46417348875184 Eh -114708.61183 eV One Electron Energy: -7516.82087675226376 Eh -204543.09483 eV Two Electron Energy: 3301.35670326351146 Eh 89834.48299 eV Virial components: Potential Energy : -2722.89551331931534 Eh -74093.75377 eV Kinetic Energy : 1358.62295987811717 Eh 36970.01026 eV Virial Ratio : 2.00415832333909 DFT components: N(Alpha) : 101.000013391060 electrons N(Beta) : 101.000013391060 electrons N(Total) : 202.000026782121 electrons E(X) : -120.853465938375 Eh E(C) : -8.599496893925 Eh E(XC) : -129.452962832300 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.6402e-11 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.4299e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.2591e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 2.3850e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.6820e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.9074e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 48 sec Finished LeanSCF after 48.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.5840, 0.9894, 0.2214) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111609813 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.384163254073 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.7 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000124473 0.000635557 0.001275608 2 C : -0.000642937 0.000201653 0.001068232 3 C : -0.000637127 -0.000756113 0.001026837 4 C : -0.000544968 -0.001062763 0.001118069 5 C : 0.000001017 -0.000721460 0.001384767 6 C : 0.000237396 0.000373075 0.001462595 7 C : 0.000759486 0.000708885 0.001284318 8 C : 0.000995202 0.000252617 0.001099105 9 C : 0.000930514 -0.000474388 0.001152433 10 C : 0.000523740 -0.001036791 0.001201420 11 H : -0.000040913 0.000288931 0.000227574 12 C : -0.000787773 0.000536930 0.000510995 13 O : -0.000301111 0.000603486 0.000418751 14 O : -0.000842748 0.000154870 0.000154904 15 H : -0.000231023 0.000116635 0.000051166 16 H : -0.000207036 -0.000223706 0.000144232 17 H : -0.000130188 -0.000306603 0.000160699 18 H : 0.000080828 -0.000324336 0.000199855 19 H : 0.000245701 -0.000136028 0.000166819 20 H : 0.000230461 0.000104399 0.000147381 21 H : 0.000180325 0.000235170 0.000207479 22 C : 0.000137815 0.000668300 -0.001232564 23 C : -0.000502064 0.000275717 -0.001377158 24 C : -0.000560434 -0.000509567 -0.001332055 25 C : -0.000263693 -0.000938064 -0.001174247 26 C : 0.000190524 -0.000743522 -0.001205869 27 C : 0.000530114 -0.000009800 -0.001285913 28 C : 0.001211958 0.000260850 -0.000780243 29 N : 0.001217146 0.000259825 -0.000370007 30 C : 0.000498141 -0.001057751 -0.000733469 31 N : 0.000540006 -0.000942644 -0.000333285 32 C : -0.000954368 -0.000683385 -0.000922656 33 N : -0.000997330 -0.000626986 -0.000560055 34 C : -0.000799556 0.000836188 -0.001041996 35 O : 0.000240639 0.000757598 -0.000545565 36 C : 0.000299798 0.001118049 -0.000514028 37 N : -0.000738935 0.000885923 -0.000806465 38 H : -0.000083429 -0.000310695 -0.000169334 39 H : 0.000148211 0.000470781 -0.000121198 40 O : 0.000191084 0.001119162 0.000042870 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0076979849 RMS gradient ... 0.0007027267 MAX gradient ... 0.0014625946 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.008630329 0.016203979 0.003056846 2 C : -0.007579386 0.007664771 0.004666597 3 C : 0.007519477 -0.002449662 -0.000788110 4 C : -0.008286902 -0.000638592 -0.001133562 5 C : -0.000002680 0.003310789 -0.001014081 6 C : -0.006751402 0.011030511 0.001300362 7 C : -0.008310134 -0.000662554 -0.000145434 8 C : 0.000069132 -0.000068096 -0.000918699 9 C : -0.001601508 -0.000499482 -0.001554849 10 C : -0.001744748 0.000520046 -0.001811325 11 H : -0.003327472 -0.026023986 -0.003469920 12 C : -0.024236981 0.109990725 0.020393343 13 O : -0.057434585 -0.179480792 -0.065245642 14 O : 0.079094846 -0.034049299 -0.006703398 15 H : 0.015866732 0.095882063 0.046580626 16 H : 0.004884576 -0.002306328 0.000686333 17 H : 0.000295411 0.001966033 0.000295480 18 H : -0.000154790 0.000689247 0.000055537 19 H : -0.000020168 -0.000204892 -0.000252908 20 H : -0.000564602 -0.000122296 -0.000137457 21 H : -0.000776299 -0.000695597 0.000576350 22 C : -0.001995707 -0.000872919 0.001352276 23 C : -0.001641072 0.001563886 0.001200182 24 C : 0.001717275 -0.000812109 0.000255736 25 C : 0.001078911 0.002883877 0.001474010 26 C : -0.001878485 -0.000644044 0.001280669 27 C : -0.003152999 0.001702741 0.000716995 28 C : -0.001677987 0.000132384 -0.000013952 29 N : 0.001390378 -0.000121545 0.000246525 30 C : 0.001716683 -0.001392969 0.000184871 31 N : -0.003243870 0.003502295 0.000197182 32 C : 0.003604377 0.000118870 0.000165035 33 N : 0.001146514 -0.000731672 0.001301828 34 C : -0.009925772 0.011479872 -0.000628575 35 O : -0.000924230 -0.003204939 0.001975980 36 C : -0.000077796 0.005320719 -0.002744102 37 N : 0.016016029 -0.015244399 -0.000952632 38 H : 0.000491729 0.001746741 -0.000199342 39 H : -0.007129304 -0.001149808 0.010403988 40 O : 0.008916483 -0.004333571 -0.010652763 Difference to translation invariance: : 0.0000000000 0.0000000003 -0.0000000000 Difference to rotation invariance: : 0.0001168761 0.0001426968 -0.0001089380 Norm of the Cartesian gradient ... 0.2735076840 RMS gradient ... 0.0249677214 MAX gradient ... 0.1794807923 ------- TIMINGS ------- Total SCF gradient time .... 17.268 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.941 sec ( 5.4%) COSX gradient .... 14.744 sec ( 85.4%) XC gradient .... 1.412 sec ( 8.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.9 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.384163254 Eh Current gradient norm .... 0.273507684 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.311 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.934781038 Lowest eigenvalues of augmented Hessian: -0.082825649 -0.000443028 0.000006557 0.000255422 0.001146338 Length of the computed step .... 0.380008190 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001700 iter: 5 x= -0.012686 g= 334.264280 f(x)= 1.732651 iter: 10 x= -0.135066 g= 0.856411 f(x)= 0.030358 iter: 15 x= -0.152162 g= 0.399745 f(x)= 0.000000 The output lambda is .... -0.152162 (15 iterations) The final length of the internal step .... 0.311111111 Converting the step to Cartesian space: Initial RMS(Int)= 0.0193315038 Transforming coordinates: Iter 0: RMS(Cart)= 0.1045523749 RMS(Int)= 0.3907453296 Iter 5: RMS(Cart)= 0.0000045871 RMS(Int)= 0.0000031797 Iter 10: RMS(Cart)= 0.0000001332 RMS(Int)= 0.0000000943 done Storing new coordinates .... done The predicted energy change is .... -0.044749929 Previously predicted energy change .... -0.011319903 Actually observed energy change .... 0.035782640 Ratio of predicted to observed change .... 3.161037555 New trust radius .... 0.207407407 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0357826398 0.0000050000 NO RMS gradient 0.0165979464 0.0001000000 NO MAX gradient 0.1981932432 0.0003000000 NO RMS step 0.0193315038 0.0020000000 NO MAX step 0.2353755026 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1246 Max(Angles) 4.74 Max(Dihed) 1.67 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3720 -0.008329 0.0051 1.3771 2. B(C 2,C 1) 1.4175 0.000154 0.0061 1.4235 3. B(C 3,C 2) 1.3645 -0.009677 0.0064 1.3709 4. B(C 4,C 3) 1.4208 0.000173 0.0027 1.4235 5. B(C 5,C 4) 1.4197 -0.001210 0.0044 1.4241 6. B(C 5,C 0) 1.3945 -0.011379 0.0156 1.4101 7. B(C 6,C 5) 1.4154 -0.004281 0.0065 1.4218 8. B(C 7,C 6) 1.3705 -0.000701 0.0015 1.3720 9. B(C 8,C 7) 1.4197 0.000841 0.0015 1.4212 10. B(C 9,C 8) 1.3695 -0.000399 0.0015 1.3710 11. B(C 9,C 4) 1.4196 -0.002437 0.0033 1.4229 12. B(H 10,C 0) 1.0565 -0.016288 0.0319 1.0884 13. B(C 11,C 1) 1.5000 -0.015166 0.0169 1.5170 14. B(O 12,C 11) 1.1251 -0.198193 0.1246 1.2496 15. B(O 13,C 11) 1.2630 -0.112620 0.0367 1.2997 16. B(H 14,O 13) 0.8896 -0.107279 0.0363 0.9259 17. B(H 15,C 2) 1.0858 -0.003490 0.0041 1.0899 18. B(H 16,C 3) 1.0870 -0.001994 0.0055 1.0925 19. B(H 17,C 9) 1.0895 -0.000635 0.0021 1.0915 20. B(H 18,C 8) 1.0894 0.000125 0.0004 1.0898 21. B(H 19,C 7) 1.0878 -0.000563 0.0016 1.0895 22. B(H 20,C 6) 1.0892 0.001060 0.0004 1.0896 23. B(C 22,C 21) 1.3936 -0.005415 0.0083 1.4019 24. B(C 23,C 22) 1.4024 -0.000680 0.0070 1.4094 25. B(C 24,C 23) 1.3838 -0.004547 0.0071 1.3909 26. B(C 25,C 24) 1.3868 -0.006627 0.0080 1.3948 27. B(C 26,C 25) 1.4006 -0.004969 0.0076 1.4082 28. B(C 26,C 21) 1.3953 -0.004820 0.0072 1.4025 29. B(C 27,C 26) 1.4418 -0.000284 0.0007 1.4424 30. B(N 28,C 27) 1.1547 0.001366 -0.0045 1.1502 31. B(C 29,C 25) 1.4382 -0.002514 0.0061 1.4443 32. B(C 29,H 17) 3.1824 -0.000515 0.0051 3.1875 33. B(N 30,C 29) 1.1527 -0.004772 0.0040 1.1567 34. B(C 31,C 23) 1.4364 -0.004156 0.0052 1.4416 35. B(N 32,H 15) 2.9993 -0.002473 0.0030 3.0022 36. B(N 32,C 31) 1.1545 -0.000729 -0.0002 1.1544 37. B(C 33,C 22) 1.4327 -0.007019 0.0096 1.4423 38. B(C 35,O 34) 1.1950 -0.002861 -0.0056 1.1894 39. B(C 35,C 21) 1.5152 -0.003926 0.0042 1.5194 40. B(N 36,C 33) 1.1464 -0.022132 0.0101 1.1565 41. B(H 37,C 24) 1.0844 -0.001809 0.0056 1.0900 42. B(H 38,C 0) 2.6820 -0.005404 0.0056 2.6876 43. B(H 38,C 6) 2.9662 -0.007655 0.0134 2.9796 44. B(H 38,H 10) 2.2837 0.002298 -0.0031 2.2805 45. B(H 38,H 20) 2.5964 -0.004216 0.0085 2.6049 46. B(O 39,H 20) 2.9774 0.003688 -0.0050 2.9724 47. B(O 39,H 38) 0.9827 0.008217 -0.0112 0.9715 48. B(O 39,C 35) 1.3317 -0.004566 -0.0012 1.3305 49. A(C 1,C 0,H 38) 123.69 -0.000581 -0.17 123.53 50. A(C 5,C 0,H 10) 121.32 0.002288 -0.16 121.17 51. A(C 5,C 0,H 38) 89.87 -0.000852 0.08 89.95 52. A(C 1,C 0,H 10) 116.54 -0.003260 0.36 116.90 53. A(H 10,C 0,H 38) 56.91 0.002225 -0.16 56.75 54. A(C 1,C 0,C 5) 122.13 0.000971 -0.20 121.92 55. A(C 0,C 1,C 2) 119.21 0.002918 -0.22 118.99 56. A(C 0,C 1,C 11) 112.34 -0.022606 1.45 113.78 57. A(C 2,C 1,C 11) 128.42 0.019647 -1.22 127.20 58. A(C 3,C 2,H 15) 117.33 -0.003285 -0.03 117.31 59. A(C 1,C 2,C 3) 120.24 -0.001825 0.27 120.51 60. A(C 1,C 2,H 15) 122.42 0.005096 -0.25 122.17 61. A(C 2,C 3,C 4) 120.74 -0.002195 0.15 120.89 62. A(C 4,C 3,H 16) 119.03 0.000957 -0.02 119.02 63. A(C 2,C 3,H 16) 120.22 0.001228 -0.14 120.08 64. A(C 5,C 4,C 9) 118.93 0.000122 0.03 118.96 65. A(C 3,C 4,C 9) 122.11 -0.002268 0.16 122.27 66. A(C 3,C 4,C 5) 118.96 0.002144 -0.19 118.77 67. A(C 0,C 5,C 4) 118.57 -0.002052 0.18 118.75 68. A(C 0,C 5,C 6) 121.93 0.002325 -0.14 121.79 69. A(C 4,C 5,C 6) 119.49 -0.000271 -0.04 119.46 70. A(C 5,C 6,H 20) 119.02 -0.001907 0.03 119.05 71. A(C 7,C 6,H 20) 120.59 -0.000253 0.17 120.76 72. A(H 20,C 6,H 38) 59.87 0.001515 -0.21 59.66 73. A(C 7,C 6,H 38) 134.39 -0.002118 0.23 134.62 74. A(C 5,C 6,H 38) 78.45 -0.001575 0.02 78.47 75. A(C 5,C 6,C 7) 120.39 0.002168 -0.20 120.19 76. A(C 6,C 7,H 19) 120.23 0.000957 -0.09 120.14 77. A(C 6,C 7,C 8) 120.27 -0.002139 0.19 120.46 78. A(C 8,C 7,H 19) 119.50 0.001185 -0.10 119.40 79. A(C 9,C 8,H 18) 120.05 -0.000126 -0.05 120.01 80. A(C 7,C 8,C 9) 120.39 -0.000147 0.10 120.49 81. A(C 7,C 8,H 18) 119.56 0.000271 -0.05 119.50 82. A(C 4,C 9,C 8) 120.50 0.000256 -0.07 120.42 83. A(C 4,C 9,H 17) 119.12 -0.000538 0.09 119.21 84. A(C 8,C 9,H 17) 120.38 0.000284 -0.02 120.37 85. A(C 0,H 10,H 38) 100.29 0.000820 -0.56 99.73 86. A(C 1,C 11,O 13) 122.29 0.039352 -4.74 117.54 87. A(C 1,C 11,O 12) 121.24 0.003659 1.38 122.62 88. A(O 12,C 11,O 13) 116.45 -0.043063 3.39 119.84 89. A(C 11,O 13,H 14) 110.10 -0.017281 -0.87 109.23 90. A(H 38,H 20,O 39) 18.75 0.001112 -0.15 18.60 91. A(C 6,H 20,O 39) 104.43 -0.001531 0.14 104.57 92. A(C 6,H 20,H 38) 98.86 -0.002392 0.32 99.18 93. A(C 26,C 21,C 35) 117.36 -0.011117 0.75 118.11 94. A(C 22,C 21,C 35) 123.11 0.010759 -0.60 122.51 95. A(C 22,C 21,C 26) 119.32 0.000463 -0.14 119.18 96. A(C 23,C 22,C 33) 119.49 0.003644 -0.45 119.04 97. A(C 21,C 22,C 33) 120.34 -0.001020 0.34 120.68 98. A(C 21,C 22,C 23) 120.15 -0.002657 0.12 120.27 99. A(C 24,C 23,C 31) 118.95 -0.004440 0.20 119.16 100. A(C 22,C 23,C 31) 120.70 0.003343 -0.22 120.48 101. A(C 22,C 23,C 24) 120.32 0.001119 0.01 120.33 102. A(C 25,C 24,H 37) 120.11 -0.000218 0.05 120.16 103. A(C 23,C 24,H 37) 120.13 -0.000187 0.04 120.17 104. A(C 23,C 24,C 25) 119.76 0.000413 -0.10 119.66 105. A(C 26,C 25,C 29) 120.66 -0.000068 0.03 120.69 106. A(C 24,C 25,C 29) 119.01 0.001252 -0.11 118.90 107. A(C 24,C 25,C 26) 120.34 -0.001183 0.07 120.41 108. A(C 25,C 26,C 27) 118.22 -0.001173 0.19 118.41 109. A(C 21,C 26,C 27) 121.66 -0.000700 -0.23 121.43 110. A(C 21,C 26,C 25) 120.10 0.001843 0.04 120.14 111. L(C 26,C 27,N 28,C 21, 2) 173.68 -0.000110 0.03 173.71 112. L(C 26,C 27,N 28,C 21, 1) 184.04 0.000636 -0.42 183.62 113. L(C 25,C 29,N 30,C 24, 2) 182.61 0.000123 -0.00 182.61 114. L(C 25,C 29,N 30,C 24, 1) 178.31 -0.000128 0.14 178.45 115. L(C 23,C 31,N 32,C 24, 2) 173.97 0.000648 -0.00 173.97 116. L(C 23,C 31,N 32,C 24, 1) 178.70 -0.002255 0.27 178.96 117. L(C 22,C 33,N 36,C 21, 2) 182.01 -0.000019 0.21 182.21 118. L(C 22,C 33,N 36,C 21, 1) 180.60 -0.000309 0.38 180.97 119. A(O 34,C 35,O 39) 122.68 0.002402 -0.70 121.98 120. A(C 21,C 35,O 39) 117.45 0.000057 0.36 117.81 121. A(C 21,C 35,O 34) 119.81 -0.002885 0.34 120.16 122. A(C 0,H 38,C 6) 51.26 -0.001016 0.20 51.46 123. A(C 0,H 38,H 10) 22.80 -0.003045 0.72 23.52 124. A(C 0,H 38,H 20) 61.30 -0.001032 0.17 61.47 125. A(C 0,H 38,O 39) 159.04 0.002270 -0.51 158.52 126. A(C 6,H 38,H 10) 60.50 -0.001796 0.53 61.03 127. A(C 6,H 38,H 20) 21.27 0.000878 -0.11 21.16 128. A(C 6,H 38,O 39) 109.05 0.002683 -0.64 108.41 129. A(H 10,H 38,H 20) 61.25 -0.001056 0.29 61.54 130. A(H 10,H 38,O 39) 161.33 0.001470 -0.37 160.96 131. A(H 20,H 38,O 39) 103.12 0.002119 -0.51 102.61 132. A(H 20,O 39,H 38) 58.13 -0.003231 0.66 58.80 133. A(H 20,O 39,C 35) 103.90 -0.003332 0.16 104.06 134. A(C 35,O 39,H 38) 114.88 0.002850 -0.47 114.41 135. D(C 2,C 1,C 0,C 5) 4.13 0.000321 0.11 4.23 136. D(C 2,C 1,C 0,H 38) 118.68 -0.000596 -0.12 118.56 137. D(C 11,C 1,C 0,H 10) 3.02 -0.000338 0.17 3.19 138. D(C 2,C 1,C 0,H 10) -174.93 0.000329 -0.18 -175.11 139. D(C 11,C 1,C 0,C 5) -177.93 -0.000347 0.45 -177.47 140. D(C 3,C 2,C 1,C 0) -3.05 -0.001569 0.12 -2.93 141. D(H 15,C 2,C 1,C 0) 175.76 -0.002423 0.42 176.18 142. D(H 15,C 2,C 1,C 11) -1.81 -0.000583 -0.00 -1.81 143. D(C 3,C 2,C 1,C 11) 179.38 0.000272 -0.30 179.08 144. D(C 4,C 3,C 2,H 15) -179.30 0.002168 -0.54 -179.84 145. D(H 16,C 3,C 2,C 1) 178.94 0.000287 0.07 179.01 146. D(H 16,C 3,C 2,H 15) 0.07 0.001001 -0.22 -0.14 147. D(C 4,C 3,C 2,C 1) -0.43 0.001454 -0.26 -0.68 148. D(C 5,C 4,C 3,C 2) 2.86 -0.000048 0.13 2.99 149. D(C 5,C 4,C 3,H 16) -176.51 0.001103 -0.19 -176.70 150. D(C 9,C 4,C 3,C 2) -177.37 -0.000542 0.38 -176.99 151. D(C 9,C 4,C 3,H 16) 3.25 0.000610 0.06 3.31 152. D(C 6,C 5,C 0,H 10) -3.30 0.001271 -0.18 -3.48 153. D(C 0,C 5,C 4,C 9) 178.40 -0.000823 -0.13 178.27 154. D(C 6,C 5,C 4,C 3) 178.79 -0.001460 0.34 179.13 155. D(C 6,C 5,C 4,C 9) -0.98 -0.000976 0.10 -0.88 156. D(C 0,C 5,C 4,C 3) -1.83 -0.001306 0.11 -1.72 157. D(C 4,C 5,C 0,H 38) -132.49 0.002128 0.01 -132.48 158. D(C 4,C 5,C 0,H 10) 177.34 0.001132 0.05 177.39 159. D(C 6,C 5,C 0,C 1) 177.69 0.001332 -0.48 177.21 160. D(C 4,C 5,C 0,C 1) -1.67 0.001193 -0.24 -1.91 161. D(H 38,C 6,C 5,C 0) -42.34 -0.002500 0.30 -42.04 162. D(H 20,C 6,C 5,C 0) 3.29 -0.000318 -0.00 3.29 163. D(H 20,C 6,C 5,C 4) -177.35 -0.000188 -0.23 -177.59 164. D(C 7,C 6,C 5,C 4) 1.95 0.000503 -0.15 1.80 165. D(C 7,C 6,C 5,C 0) -177.40 0.000374 0.08 -177.32 166. D(H 19,C 7,C 6,H 20) -1.73 0.000353 0.10 -1.63 167. D(H 19,C 7,C 6,C 5) 178.98 -0.000338 0.01 178.99 168. D(C 8,C 7,C 6,H 38) -105.65 0.002236 0.06 -105.59 169. D(C 8,C 7,C 6,H 20) 178.08 0.001044 0.14 178.22 170. D(C 8,C 7,C 6,C 5) -1.22 0.000353 0.06 -1.16 171. D(H 18,C 8,C 7,H 19) -0.43 0.000307 -0.03 -0.46 172. D(H 18,C 8,C 7,C 6) 179.76 -0.000379 -0.07 179.69 173. D(C 9,C 8,C 7,H 19) 179.29 -0.000022 0.13 179.42 174. D(C 9,C 8,C 7,C 6) -0.51 -0.000708 0.08 -0.43 175. D(H 17,C 9,C 8,H 18) 1.07 0.000497 -0.23 0.84 176. D(C 4,C 9,C 8,H 18) -178.80 -0.000161 0.03 -178.77 177. D(C 4,C 9,C 8,C 7) 1.48 0.000169 -0.13 1.36 178. D(H 17,C 9,C 4,C 5) 179.41 0.000008 0.29 179.70 179. D(H 17,C 9,C 4,C 3) -0.35 0.000497 0.04 -0.32 180. D(H 17,C 9,C 8,C 7) -178.65 0.000827 -0.38 -179.04 181. D(C 8,C 9,C 4,C 3) 179.51 0.001148 -0.22 179.29 182. D(C 8,C 9,C 4,C 5) -0.72 0.000659 0.04 -0.69 183. D(H 38,H 10,C 0,C 5) 66.44 -0.001424 0.14 66.58 184. D(H 38,H 10,C 0,C 1) -114.49 -0.001445 0.42 -114.08 185. D(O 12,C 11,C 1,C 2) 161.19 -0.002142 0.18 161.37 186. D(O 12,C 11,C 1,C 0) -16.52 -0.000841 -0.22 -16.74 187. D(O 13,C 11,C 1,C 2) -17.02 0.000674 0.17 -16.84 188. D(O 13,C 11,C 1,C 0) 165.27 0.001975 -0.22 165.05 189. D(H 14,O 13,C 11,O 12) 172.33 0.000680 1.62 173.94 190. D(H 14,O 13,C 11,C 1) -9.39 -0.001301 1.67 -7.72 191. D(O 39,H 20,C 6,C 5) -72.37 -0.002076 0.34 -72.03 192. D(O 39,H 20,C 6,C 7) 108.33 -0.002787 0.26 108.58 193. D(O 39,H 20,C 6,H 38) -18.29 -0.000788 0.10 -18.20 194. D(H 38,H 20,C 6,C 7) 126.62 -0.001998 0.16 126.78 195. D(H 38,H 20,C 6,C 5) -54.08 -0.001288 0.25 -53.83 196. D(C 23,C 22,C 21,C 35) 174.27 0.000502 0.03 174.30 197. D(C 23,C 22,C 21,C 26) -0.34 -0.000233 -0.07 -0.41 198. D(C 33,C 22,C 21,C 35) -4.11 0.001791 -0.39 -4.50 199. D(C 33,C 22,C 21,C 26) -178.73 0.001055 -0.49 -179.22 200. D(C 31,C 23,C 22,C 33) -3.61 0.000068 0.28 -3.33 201. D(C 31,C 23,C 22,C 21) 178.00 0.001420 -0.14 177.86 202. D(C 24,C 23,C 22,C 33) 178.29 -0.000607 0.50 178.79 203. D(C 24,C 23,C 22,C 21) -0.11 0.000745 0.09 -0.02 204. D(H 37,C 24,C 23,C 31) 2.03 -0.000776 0.04 2.08 205. D(H 37,C 24,C 23,C 22) -179.83 0.000032 -0.19 -180.02 206. D(C 25,C 24,C 23,C 31) -177.08 -0.001366 0.25 -176.83 207. D(C 25,C 24,C 23,C 22) 1.06 -0.000558 0.02 1.08 208. D(C 29,C 25,C 24,H 37) -1.12 -0.000492 -0.11 -1.23 209. D(C 29,C 25,C 24,C 23) 177.99 0.000099 -0.32 177.67 210. D(C 26,C 25,C 24,H 37) 179.33 -0.000680 0.06 179.40 211. D(C 26,C 25,C 24,C 23) -1.56 -0.000089 -0.14 -1.70 212. D(C 27,C 26,C 25,C 29) -0.14 -0.000727 0.29 0.15 213. D(C 27,C 26,C 25,C 24) 179.40 -0.000530 0.11 179.51 214. D(C 21,C 26,C 25,C 29) -178.43 0.000413 0.35 -178.09 215. D(C 21,C 26,C 25,C 24) 1.11 0.000611 0.16 1.27 216. D(C 27,C 26,C 21,C 35) 6.69 -0.001074 -0.03 6.66 217. D(C 27,C 26,C 21,C 22) -178.39 0.000754 -0.00 -178.39 218. D(C 25,C 26,C 21,C 35) -175.07 -0.002261 -0.08 -175.16 219. D(C 25,C 26,C 21,C 22) -0.15 -0.000432 -0.05 -0.21 220. D(O 39,C 35,C 21,C 26) -130.03 0.009526 -0.92 -130.95 221. D(O 39,C 35,C 21,C 22) 55.26 0.008247 -0.98 54.28 222. D(O 34,C 35,C 21,C 26) 47.32 -0.000467 0.16 47.49 223. D(O 34,C 35,C 21,C 22) -127.39 -0.001745 0.11 -127.28 224. D(C 0,H 38,H 20,O 39) 164.92 0.002200 -0.40 164.52 225. D(C 6,H 38,H 20,O 39) 108.98 0.001446 -0.39 108.59 226. D(H 10,H 38,H 20,O 39) -169.02 -0.001028 0.36 -168.67 227. D(H 10,H 38,H 20,C 6) 82.00 -0.002474 0.75 82.75 228. D(C 6,H 38,H 10,C 0) -59.40 0.000652 0.15 -59.25 229. D(H 20,H 38,H 10,C 0) -83.78 -0.000673 0.37 -83.41 230. D(O 39,H 38,H 10,C 0) -119.18 0.000354 -0.08 -119.26 231. D(H 10,H 38,C 6,C 5) 47.72 -0.003693 0.71 48.42 232. D(H 20,H 38,C 6,C 7) -104.79 -0.001661 0.03 -104.76 233. D(H 20,H 38,C 6,C 5) 133.71 -0.002419 0.21 133.93 234. D(O 39,H 38,C 6,H 20) 76.99 -0.000279 0.15 77.14 235. D(O 39,H 38,C 6,C 7) -27.80 -0.001940 0.18 -27.62 236. D(H 10,H 38,C 6,C 7) 169.21 -0.002935 0.53 169.74 237. D(O 39,H 38,C 6,C 5) -149.30 -0.002698 0.36 -148.94 238. D(H 10,H 38,C 0,C 1) 101.92 -0.002761 0.47 102.39 239. D(H 20,H 38,C 0,H 10) 83.53 0.000524 0.10 83.63 240. D(O 39,H 38,H 20,C 6) -108.98 -0.001446 0.39 -108.59 241. D(H 20,H 38,C 0,C 5) -44.93 -0.002009 0.30 -44.63 242. D(H 20,H 38,C 0,C 1) -174.55 -0.002237 0.57 -173.98 243. D(O 39,H 38,C 0,H 10) 128.63 -0.002219 0.27 128.90 244. D(C 0,H 38,H 20,C 6) 55.94 0.000754 -0.01 55.93 245. D(O 39,H 38,C 0,C 5) 0.17 -0.004751 0.47 0.64 246. D(O 39,H 38,C 0,C 1) -129.45 -0.004980 0.74 -128.71 247. D(H 20,O 39,H 38,C 6) -21.28 -0.001045 0.14 -21.14 248. D(H 20,O 39,H 38,H 10) 31.43 -0.000935 0.40 31.83 249. D(C 35,O 39,H 38,C 6) 70.06 -0.008437 0.86 70.92 250. D(C 35,O 39,H 38,H 10) 122.78 -0.008327 1.12 123.90 251. D(C 35,O 39,H 38,H 20) 91.35 -0.007392 0.72 92.06 252. D(H 20,O 39,C 35,O 34) -118.15 -0.002317 0.34 -117.81 253. D(H 20,O 39,C 35,C 21) 59.12 -0.012770 1.44 60.56 254. D(H 38,O 39,C 35,O 34) -179.15 0.002481 -0.42 -179.57 255. D(H 38,O 39,C 35,C 21) -1.89 -0.007972 0.69 -1.20 256. D(C 35,O 39,H 38,C 0) 51.70 -0.005069 0.60 52.31 257. D(H 38,O 39,H 20,C 6) 74.75 -0.001900 0.44 75.19 258. D(C 35,O 39,H 20,H 38) -110.89 -0.005170 0.58 -110.31 259. D(C 35,O 39,H 20,C 6) -36.14 -0.007070 1.02 -35.12 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.234 %) Internal coordinates : 0.000 s ( 0.432 %) B/P matrices and projection : 0.013 s (47.562 %) Hessian update/contruction : 0.002 s ( 6.330 %) Making the step : 0.011 s (40.181 %) Converting the step to Cartesian: 0.001 s ( 1.916 %) Storing new data : 0.000 s ( 0.140 %) Checking convergence : 0.000 s ( 0.176 %) Final printing : 0.001 s ( 3.021 %) Total time : 0.028 s Time for energy+gradient : 71.411 s Time for complete geometry iter : 71.826 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.122588 1.467774 2.048254 C -2.367443 0.884704 1.966105 C -2.461267 -0.533799 1.892168 C -1.328691 -1.304603 1.842471 C -0.036821 -0.706731 1.848931 C 0.062967 0.708372 1.973128 C 1.346535 1.319306 2.000102 C 2.477641 0.553754 1.869857 C 2.380508 -0.857426 1.731660 C 1.155962 -1.474131 1.735497 H -1.092341 2.546463 2.185857 C -3.512637 1.878688 2.007904 O -3.369716 3.054446 2.406325 O -4.686778 1.458335 1.641841 H -4.609489 0.605088 1.290760 H -3.419806 -1.052544 1.886988 H -1.408569 -2.393431 1.802240 H 1.084316 -2.559593 1.645228 H 3.288829 -1.449946 1.624264 H 3.460226 1.024352 1.874174 H 1.416289 2.398191 2.135548 C 0.416670 1.241353 -1.275110 C -0.945433 0.911511 -1.242164 C -1.350878 -0.437592 -1.287984 C -0.403935 -1.453358 -1.366744 C 0.953387 -1.132328 -1.377547 C 1.367735 0.213036 -1.345222 C 2.782220 0.495633 -1.347292 N 3.921835 0.643594 -1.299669 C 1.923632 -2.201788 -1.408705 N 2.677695 -3.078915 -1.406207 C -2.747888 -0.784433 -1.208275 N -3.856603 -1.080424 -1.083094 C -1.951523 1.943487 -1.187372 O 1.681521 2.995066 -2.202239 C 0.908213 2.676638 -1.356554 N -2.771725 2.756279 -1.122239 H -0.720386 -2.495840 -1.401856 H -0.152358 3.162756 0.201548 O 0.471883 3.538681 -0.441546 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.121384 2.773691 3.870639 1 C 6.0000 0 12.011 -4.473819 1.671849 3.715400 2 C 6.0000 0 12.011 -4.651120 -1.008733 3.575679 3 C 6.0000 0 12.011 -2.510862 -2.465342 3.481767 4 C 6.0000 0 12.011 -0.069581 -1.335528 3.493973 5 C 6.0000 0 12.011 0.118990 1.338630 3.728672 6 C 6.0000 0 12.011 2.544583 2.493128 3.779645 7 C 6.0000 0 12.011 4.682063 1.046443 3.533518 8 C 6.0000 0 12.011 4.498508 -1.620300 3.272362 9 C 6.0000 0 12.011 2.184452 -2.785703 3.279614 10 H 1.0000 0 1.008 -2.064226 4.812117 4.130672 11 C 6.0000 0 12.011 -6.637922 3.550206 3.794389 12 O 8.0000 0 15.999 -6.367841 5.772067 4.547296 13 O 8.0000 0 15.999 -8.856726 2.755854 3.102631 14 H 1.0000 0 1.008 -8.710672 1.143450 2.439183 15 H 1.0000 0 1.008 -6.462496 -1.989020 3.565891 16 H 1.0000 0 1.008 -2.661809 -4.522930 3.405740 17 H 1.0000 0 1.008 2.049061 -4.836930 3.109030 18 H 1.0000 0 1.008 6.214987 -2.740000 3.069414 19 H 1.0000 0 1.008 6.538879 1.935745 3.541676 20 H 1.0000 0 1.008 2.676399 4.531924 4.035601 21 C 6.0000 0 12.011 0.787392 2.345818 -2.409609 22 C 6.0000 0 12.011 -1.786609 1.722506 -2.347349 23 C 6.0000 0 12.011 -2.552790 -0.826930 -2.433937 24 C 6.0000 0 12.011 -0.763326 -2.746448 -2.582773 25 C 6.0000 0 12.011 1.801641 -2.139789 -2.603187 26 C 6.0000 0 12.011 2.584644 0.402580 -2.542102 27 C 6.0000 0 12.011 5.257634 0.936610 -2.546013 28 N 7.0000 0 14.007 7.411195 1.216217 -2.456018 29 C 6.0000 0 12.011 3.635137 -4.160776 -2.662066 30 N 7.0000 0 14.007 5.060111 -5.818306 -2.657347 31 C 6.0000 0 12.011 -5.192755 -1.482364 -2.283309 32 N 7.0000 0 14.007 -7.287923 -2.041706 -2.046751 33 C 6.0000 0 12.011 -3.687844 3.672658 -2.243809 34 O 8.0000 0 15.999 3.177615 5.659854 -4.161629 35 C 6.0000 0 12.011 1.716274 5.058113 -2.563515 36 N 7.0000 0 14.007 -5.237802 5.208612 -2.120725 37 H 1.0000 0 1.008 -1.361332 -4.716454 -2.649124 38 H 1.0000 0 1.008 -0.287915 5.976743 0.380870 39 O 8.0000 0 15.999 0.891729 6.687138 -0.834401 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.377091541116 0.00000000 0.00000000 C 2 1 0 1.423524033993 118.98573498 0.00000000 C 3 2 1 1.370889001542 120.51166753 357.07965076 C 4 3 2 1.423523952045 120.89333478 359.31467133 C 1 2 3 1.409920089062 121.93053002 4.23555973 C 6 1 2 1.421800504125 121.78056228 177.22738748 C 7 6 1 1.372018320374 120.17884774 182.67263630 C 8 7 6 1.421253449329 120.45809704 358.83641445 C 9 8 7 1.371076878757 120.48914973 359.56441731 H 1 2 3 1.087850815447 116.90550481 184.90605734 C 2 1 3 1.516977344200 113.78778014 178.27207882 O 12 2 1 1.249629158956 122.61220904 343.27471297 O 12 2 1 1.299732511100 117.53541441 165.04004211 H 14 12 2 0.925885056010 109.23408789 352.25624337 H 3 2 1 1.089917898400 122.17330052 176.18492401 H 4 3 2 1.092495540614 120.08663337 179.00375896 H 10 9 8 1.091563073166 120.37598507 180.97903156 H 9 8 7 1.089799084416 119.50257207 179.69654947 H 8 7 6 1.089474317555 120.14121388 178.99338417 H 7 6 1 1.089588383651 119.05322787 3.29756361 C 6 1 2 3.310623209578 93.17608328 95.20752246 C 22 6 1 1.401857552236 80.51743091 313.86275715 C 23 22 6 1.409455544224 120.26193264 274.70698202 C 24 23 22 1.390929582189 120.33197641 359.97669333 C 25 24 23 1.394811949933 119.66038953 1.07898416 C 22 6 1 1.402453678492 90.19822740 194.27566286 C 27 22 6 1.442440355938 121.42768763 260.83489063 N 28 27 22 1.150166615710 175.39186964 144.47111785 C 26 25 24 1.444330392700 118.91090603 177.68393180 N 30 26 25 1.156706472417 177.95340081 318.19707100 C 24 23 22 1.441626685547 120.48073394 177.86778312 N 32 24 23 1.154352717294 176.78424140 255.93723093 C 23 22 6 1.442287779412 120.68536428 95.91857527 O 22 6 1 2.352642463555 124.33982637 92.80359451 C 35 22 6 1.189363669052 33.96918295 317.91119780 N 34 23 22 1.156548798298 178.55828235 226.56607475 H 25 24 23 1.090019719274 120.17256599 179.98887934 H 36 35 22 1.946484366267 148.93327896 178.02168257 O 39 36 35 0.971887488530 38.46091115 0.66425638 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.602325874049 0.00000000 0.00000000 C 2 1 0 2.690070569302 118.98573498 0.00000000 C 3 2 1 2.590604772918 120.51166753 357.07965076 C 4 3 2 2.690070414443 120.89333478 359.31467133 C 1 2 3 2.664362839042 121.93053002 4.23555973 C 6 1 2 2.686813569867 121.78056228 177.22738748 C 7 6 1 2.592738876229 120.17884774 182.67263630 C 8 7 6 2.685779786122 120.45809704 358.83641445 C 9 8 7 2.590959809402 120.48914973 359.56441731 H 1 2 3 2.055740115759 116.90550481 184.90605734 C 2 1 3 2.866671731901 113.78778014 178.27207882 O 12 2 1 2.361456879390 122.61220904 343.27471297 O 12 2 1 2.456138493332 117.53541441 165.04004211 H 14 12 2 1.749669187349 109.23408789 352.25624337 H 3 2 1 2.059646336436 122.17330052 176.18492401 H 4 3 2 2.064517374290 120.08663337 179.00375896 H 10 9 8 2.062755266186 120.37598507 180.97903156 H 9 8 7 2.059421810544 119.50257207 179.69654947 H 8 7 6 2.058808090120 120.14121388 178.99338417 H 7 6 1 2.059023643803 119.05322787 3.29756361 C 6 1 2 6.256171198707 93.17608328 95.20752246 C 22 6 1 2.649126852496 80.51743091 313.86275715 C 23 22 6 2.663484976521 120.26193264 274.70698202 C 24 23 22 2.628475981906 120.33197641 359.97669333 C 25 24 23 2.635812593693 119.66038953 1.07898416 C 22 6 1 2.650253367860 90.19822740 194.27566286 C 27 22 6 2.725817237240 121.42768763 260.83489063 N 28 27 22 2.173499912072 175.39186964 144.47111785 C 26 25 24 2.729388889103 118.91090603 177.68393180 N 30 26 25 2.185858450202 177.95340081 318.19707100 C 24 23 22 2.724279623037 120.48073394 177.86778312 N 32 24 23 2.181410497634 176.78424140 255.93723093 C 23 22 6 2.725528909390 120.68536428 95.91857527 O 22 6 1 4.445849947154 124.33982637 92.80359451 C 35 22 6 2.247571608145 33.96918295 317.91119780 N 34 23 22 2.185560489299 178.55828235 226.56607475 H 25 24 23 2.059838750001 120.17256599 179.98887934 H 36 35 22 3.678322376205 148.93327896 178.02168257 O 39 36 35 1.836601186307 38.46091115 0.66425638 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18205 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48001 la=0 lb=0: 4878 shell pairs la=1 lb=0: 6552 shell pairs la=1 lb=1: 2231 shell pairs la=2 lb=0: 2464 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 338 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.06 MB left = 4066.94 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2835.464929718825 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.318e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.044 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209874 Total number of batches ... 3300 Average number of points per batch ... 63 Average number of grid points per atom ... 5247 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26506 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59270 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1482 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129913 Total number of batches ... 1034 Average number of points per batch ... 125 Average number of grid points per atom ... 3248 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2727340529959292 0.00e+00 1.64e-03 1.58e-02 6.10e-02 0.700 4.0 2 -1364.2803493238575356 -7.62e-03 1.38e-03 1.39e-02 4.83e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -1364.2862381658046615 -5.89e-03 1.13e-03 1.24e-02 3.74e-02 0.700 2.0 4 -1364.2906748576347127 -4.44e-03 3.01e-03 3.20e-02 2.76e-02 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3028168572132017 -1.21e-02 3.92e-04 3.29e-03 2.80e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -1364.3028890932878312 -7.22e-05 1.98e-04 1.42e-03 2.76e-04 4.0 7 -1364.3029028553851276 -1.38e-05 1.79e-04 1.35e-03 1.27e-04 3.1 8 -1364.3029050878662929 -2.23e-06 5.43e-05 4.44e-04 1.24e-04 3.0 9 -1364.3029062320233606 -1.14e-06 2.38e-05 2.00e-04 2.86e-05 2.7 10 -1364.3029063266781122 -9.47e-08 9.87e-06 6.03e-05 2.39e-05 3.2 11 -1364.3029063713352116 -4.47e-08 4.41e-06 2.76e-05 7.64e-06 2.7 12 -1364.3029063722801766 -9.45e-10 2.39e-06 1.42e-05 6.02e-06 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.735 sec) Old exchange energy : -55.873873861 Eh New exchange energy : -55.873929284 Eh Exchange energy change after final integration : -0.000055423 Eh Total energy after final integration : -1364.302961800 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.30296180001142 Eh -37124.57097 eV Components: Nuclear Repulsion : 2835.46492971882481 Eh 77156.92332 eV Electronic Energy : -4199.76783609573158 Eh -114281.49278 eV One Electron Energy: -7485.46933366463691 Eh -203689.97597 eV Two Electron Energy: 3285.70149756890532 Eh 89408.48319 eV Virial components: Potential Energy : -2721.70293546804714 Eh -74061.30208 eV Kinetic Energy : 1357.39997366803573 Eh 36936.73111 eV Virial Ratio : 2.00508544884771 DFT components: N(Alpha) : 100.999750639821 electrons N(Beta) : 100.999750639821 electrons N(Total) : 201.999501279641 electrons E(X) : -120.657583110947 Eh E(C) : -8.583575570153 Eh E(XC) : -129.241158681100 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.4496e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.4231e-05 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.3890e-06 Tolerance : 1.0000e-09 Last DIIS Error ... 2.7986e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 6.0199e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 8.4878e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 42.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6061, 0.9911, 0.2169) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110276700 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.413238500046 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000112480 0.000631950 0.001275268 2 C : -0.000630937 0.000184492 0.001089023 3 C : -0.000613820 -0.000754184 0.001047119 4 C : -0.000520237 -0.001070367 0.001096502 5 C : 0.000014200 -0.000719012 0.001346686 6 C : 0.000223319 0.000375285 0.001429264 7 C : 0.000744702 0.000708517 0.001237484 8 C : 0.000973082 0.000258915 0.001035891 9 C : 0.000922077 -0.000456019 0.001082621 10 C : 0.000534530 -0.001003387 0.001159525 11 H : -0.000036027 0.000282142 0.000226977 12 C : -0.000813216 0.000531484 0.000532124 13 O : -0.000322247 0.000614520 0.000416672 14 O : -0.000856549 0.000102759 0.000180711 15 H : -0.000269019 0.000122151 0.000066581 16 H : -0.000197285 -0.000229380 0.000152541 17 H : -0.000125508 -0.000303102 0.000151635 18 H : 0.000086615 -0.000310350 0.000190308 19 H : 0.000239135 -0.000131953 0.000145849 20 H : 0.000224333 0.000105641 0.000133353 21 H : 0.000176106 0.000233204 0.000200950 22 C : 0.000160098 0.000654025 -0.001210687 23 C : -0.000476663 0.000285331 -0.001349416 24 C : -0.000551690 -0.000496856 -0.001302795 25 C : -0.000275185 -0.000923924 -0.001128845 26 C : 0.000169660 -0.000743124 -0.001168082 27 C : 0.000525594 -0.000036597 -0.001261714 28 C : 0.001200209 0.000214994 -0.000783108 29 N : 0.001208302 0.000223468 -0.000387572 30 C : 0.000452942 -0.001055576 -0.000702256 31 N : 0.000497697 -0.000928789 -0.000308309 32 C : -0.000939547 -0.000663703 -0.000924759 33 N : -0.000988090 -0.000620886 -0.000577186 34 C : -0.000765921 0.000866601 -0.001023176 35 O : 0.000254725 0.000755602 -0.000532294 36 C : 0.000317924 0.001107736 -0.000509592 37 N : -0.000703441 0.000922661 -0.000787686 38 H : -0.000086365 -0.000300431 -0.000156882 39 H : 0.000148648 0.000459360 -0.000115291 40 O : 0.000210326 0.001106804 0.000032565 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0075800660 RMS gradient ... 0.0006919622 MAX gradient ... 0.0014292645 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003159007 0.001241560 0.000616621 2 C : -0.006823508 -0.010055788 -0.000440068 3 C : 0.005010665 -0.001259831 -0.000278193 4 C : -0.003302540 -0.002011551 -0.000516371 5 C : 0.000472751 0.000108333 -0.000602081 6 C : -0.001301658 0.005019992 0.000996496 7 C : -0.003878248 0.002643829 0.000127200 8 C : 0.000319762 -0.000463078 -0.000597894 9 C : -0.000136695 -0.000951524 -0.000613148 10 C : -0.000336569 -0.000312045 -0.000809582 11 H : -0.001097741 -0.002657925 -0.000551379 12 C : -0.028843668 -0.065683792 -0.036108871 13 O : 0.000243872 0.060954078 0.021596536 14 O : 0.029734852 -0.027538700 -0.006133330 15 H : 0.002178101 0.047312275 0.021547417 16 H : 0.002026581 -0.002689723 -0.000099892 17 H : 0.000163063 -0.001958362 0.000023686 18 H : -0.000103465 -0.000900547 -0.000276667 19 H : 0.000289592 -0.000407713 -0.000197769 20 H : 0.000443300 0.000334914 -0.000054593 21 H : -0.000765120 -0.000246958 0.000561574 22 C : 0.001782514 0.003602034 0.000322011 23 C : -0.001437064 0.001993608 0.000762156 24 C : -0.001930630 -0.001558100 -0.000075037 25 C : -0.000700008 -0.000428527 0.000313749 26 C : 0.000616337 -0.001810816 0.000520799 27 C : 0.002346508 0.002138156 0.000335623 28 C : 0.010542168 0.001814362 0.000087061 29 N : -0.009915861 -0.001564962 -0.000099227 30 C : -0.001789060 0.002009756 -0.000144393 31 N : 0.003382766 -0.003927946 0.000140882 32 C : -0.001357657 -0.001043171 0.000336306 33 N : 0.001548310 -0.000762284 0.000293039 34 C : 0.002549404 -0.001330583 -0.001188090 35 O : -0.008691222 -0.002994199 0.010020395 36 C : 0.004728152 0.006880010 -0.006251477 37 N : -0.002610296 0.002524023 0.000484030 38 H : -0.000696294 -0.002059655 -0.000206504 39 H : -0.000524853 0.001985378 0.003005297 40 O : 0.004704454 -0.005944527 -0.006846311 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001429657 0.0001394601 -0.0003381666 Norm of the Cartesian gradient ... 0.1266476289 RMS gradient ... 0.0115612939 MAX gradient ... 0.0656837917 ------- TIMINGS ------- Total SCF gradient time .... 16.886 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.125 sec ( 0.7%) RI-J Coulomb gradient .... 0.942 sec ( 5.6%) COSX gradient .... 14.338 sec ( 84.9%) XC gradient .... 1.437 sec ( 8.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.9 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.413238500 Eh Current gradient norm .... 0.126647629 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.207 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.753018677 Lowest eigenvalues of augmented Hessian: -0.071398855 -0.000240546 0.000071266 0.000290129 0.001146651 Length of the computed step .... 0.873815169 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001709 iter: 5 x= -0.015367 g= 2521.882040 f(x)= 16.751752 iter: 10 x= -0.169286 g= 5.467613 f(x)= 0.312850 iter: 15 x= -0.369148 g= 0.211357 f(x)= 0.000098 The output lambda is .... -0.369148 (18 iterations) The final length of the internal step .... 0.207407407 Converting the step to Cartesian space: Initial RMS(Int)= 0.0128876692 Transforming coordinates: Iter 0: RMS(Cart)= 0.0699139161 RMS(Int)= 0.3903420046 Iter 5: RMS(Cart)= 0.0000013851 RMS(Int)= 0.0000009079 done Storing new coordinates .... done The predicted energy change is .... -0.017395118 Previously predicted energy change .... -0.044749929 Actually observed energy change .... -0.029075246 Ratio of predicted to observed change .... 0.649727194 New trust radius .... 0.207407407 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0290752460 0.0000050000 NO RMS gradient 0.0062683237 0.0001000000 NO MAX gradient 0.0642627302 0.0003000000 NO RMS step 0.0128876692 0.0020000000 NO MAX step 0.1126665341 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0596 Max(Angles) 3.17 Max(Dihed) 1.57 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3771 -0.001089 -0.0017 1.3754 2. B(C 2,C 1) 1.4235 0.005482 -0.0081 1.4154 3. B(C 3,C 2) 1.3709 -0.000629 0.0005 1.3713 4. B(C 4,C 3) 1.4235 0.001839 -0.0046 1.4190 5. B(C 5,C 4) 1.4240 0.002820 -0.0052 1.4188 6. B(C 5,C 0) 1.4099 -0.002746 0.0048 1.4147 7. B(C 6,C 5) 1.4218 -0.000886 0.0012 1.4230 8. B(C 7,C 6) 1.3720 0.001638 -0.0024 1.3696 9. B(C 8,C 7) 1.4213 0.001963 -0.0033 1.4179 10. B(C 9,C 8) 1.3711 0.000635 -0.0020 1.3690 11. B(C 9,C 4) 1.4228 0.000554 -0.0003 1.4225 12. B(H 10,C 0) 1.0879 -0.001440 0.0042 1.0921 13. B(C 11,C 1) 1.5170 0.007380 -0.0071 1.5099 14. B(O 12,C 11) 1.2496 0.064263 -0.0411 1.2086 15. B(O 13,C 11) 1.2997 -0.039563 0.0554 1.3551 16. B(H 14,O 13) 0.9259 -0.051587 0.0596 0.9855 17. B(H 15,C 2) 1.0899 -0.000617 -0.0011 1.0889 18. B(H 16,C 3) 1.0925 0.001939 -0.0041 1.0884 19. B(H 17,C 9) 1.0916 0.000907 -0.0021 1.0894 20. B(H 18,C 8) 1.0898 0.000482 -0.0010 1.0888 21. B(H 19,C 7) 1.0895 0.000545 -0.0013 1.0882 22. B(H 20,C 6) 1.0896 0.000595 -0.0022 1.0874 23. B(C 22,C 21) 1.4019 0.003554 -0.0014 1.4005 24. B(C 23,C 22) 1.4095 0.006213 -0.0059 1.4036 25. B(C 24,C 23) 1.3909 0.002202 -0.0044 1.3866 26. B(C 25,C 24) 1.3948 0.001695 -0.0050 1.3898 27. B(C 26,C 25) 1.4081 0.003310 -0.0074 1.4007 28. B(C 26,C 21) 1.4025 0.003076 -0.0043 1.3981 29. B(C 27,C 26) 1.4424 0.000656 -0.0016 1.4409 30. B(N 28,C 27) 1.1502 -0.010030 0.0076 1.1578 31. B(C 29,C 25) 1.4443 0.002453 -0.0045 1.4398 32. B(C 29,H 17) 3.1873 0.000332 0.0008 3.1881 33. B(N 30,C 29) 1.1567 0.005185 -0.0039 1.1528 34. B(C 31,C 23) 1.4416 0.000366 -0.0015 1.4401 35. B(N 32,H 15) 3.0022 -0.000840 0.0008 3.0029 36. B(N 32,C 31) 1.1544 -0.001231 -0.0014 1.1530 37. B(C 33,C 22) 1.4423 0.000866 -0.0010 1.4413 38. B(C 35,O 34) 1.1894 -0.013578 0.0120 1.2014 39. B(C 35,C 21) 1.5193 -0.000184 0.0022 1.5215 40. B(N 36,C 33) 1.1565 0.003652 -0.0049 1.1516 41. B(H 37,C 24) 1.0900 0.002179 -0.0047 1.0854 42. B(H 38,C 0) 2.6879 -0.001061 0.0018 2.6897 43. B(H 38,C 6) 2.9799 -0.002931 0.0040 2.9839 44. B(H 38,H 10) 2.2805 0.000871 -0.0020 2.2786 45. B(H 38,H 20) 2.6049 -0.000918 0.0025 2.6074 46. B(O 39,H 20) 2.9722 0.000210 -0.0016 2.9707 47. B(O 39,H 38) 0.9719 0.000912 -0.0035 0.9684 48. B(O 39,C 35) 1.3307 -0.006358 0.0070 1.3377 49. A(C 1,C 0,H 38) 123.53 -0.000768 0.06 123.58 50. A(C 5,C 0,H 10) 121.16 0.000506 -0.20 120.97 51. A(C 5,C 0,H 38) 89.97 -0.000574 0.08 90.06 52. A(C 1,C 0,H 10) 116.91 -0.001953 0.20 117.10 53. A(H 10,C 0,H 38) 56.74 0.000790 -0.13 56.61 54. A(C 1,C 0,C 5) 121.93 0.001451 0.00 121.93 55. A(C 0,C 1,C 2) 118.99 -0.001055 -0.21 118.77 56. A(C 0,C 1,C 11) 113.79 -0.015056 1.95 115.73 57. A(C 2,C 1,C 11) 127.20 0.016099 -1.71 125.49 58. A(C 3,C 2,H 15) 117.31 -0.003766 -0.03 117.27 59. A(C 1,C 2,C 3) 120.51 0.000646 0.15 120.66 60. A(C 1,C 2,H 15) 122.17 0.003120 -0.11 122.07 61. A(C 2,C 3,C 4) 120.89 -0.001597 0.29 121.18 62. A(C 4,C 3,H 16) 119.02 0.000480 -0.07 118.95 63. A(C 2,C 3,H 16) 120.09 0.001115 -0.21 119.88 64. A(C 5,C 4,C 9) 118.96 0.000176 0.04 118.99 65. A(C 3,C 4,C 9) 122.27 -0.000925 0.28 122.54 66. A(C 3,C 4,C 5) 118.77 0.000749 -0.31 118.47 67. A(C 0,C 5,C 4) 118.75 -0.000201 0.09 118.83 68. A(C 0,C 5,C 6) 121.78 0.000238 -0.03 121.75 69. A(C 4,C 5,C 6) 119.47 -0.000042 -0.05 119.42 70. A(C 5,C 6,H 20) 119.05 -0.000064 0.09 119.15 71. A(C 7,C 6,H 20) 120.76 -0.000100 -0.05 120.71 72. A(H 20,C 6,H 38) 59.65 0.000940 -0.09 59.56 73. A(C 7,C 6,H 38) 134.63 -0.001269 0.14 134.77 74. A(C 5,C 6,H 38) 78.48 -0.000280 0.06 78.54 75. A(C 5,C 6,C 7) 120.18 0.000168 -0.04 120.14 76. A(C 6,C 7,H 19) 120.14 -0.000019 -0.00 120.14 77. A(C 6,C 7,C 8) 120.46 -0.000181 0.08 120.53 78. A(C 8,C 7,H 19) 119.40 0.000201 -0.07 119.33 79. A(C 9,C 8,H 18) 120.01 -0.000254 0.06 120.07 80. A(C 7,C 8,C 9) 120.49 0.000118 -0.05 120.44 81. A(C 7,C 8,H 18) 119.50 0.000136 -0.01 119.49 82. A(C 4,C 9,C 8) 120.42 -0.000237 0.02 120.44 83. A(C 4,C 9,H 17) 119.20 0.000187 0.02 119.22 84. A(C 8,C 9,H 17) 120.38 0.000050 -0.04 120.33 85. A(C 0,H 10,H 38) 99.75 -0.000622 0.05 99.80 86. A(C 1,C 11,O 13) 117.54 0.000810 0.73 118.27 87. A(C 1,C 11,O 12) 122.61 0.007610 -1.59 121.02 88. A(O 12,C 11,O 13) 119.83 -0.008500 0.91 120.74 89. A(C 11,O 13,H 14) 109.23 -0.011753 3.17 112.40 90. A(H 38,H 20,O 39) 18.61 0.000125 -0.04 18.57 91. A(C 6,H 20,O 39) 104.59 -0.001251 0.14 104.72 92. A(C 6,H 20,H 38) 99.19 -0.001337 0.17 99.37 93. A(C 26,C 21,C 35) 118.07 -0.005961 -0.08 117.99 94. A(C 22,C 21,C 35) 122.54 0.006315 0.14 122.68 95. A(C 22,C 21,C 26) 119.18 -0.000287 -0.07 119.11 96. A(C 23,C 22,C 33) 119.04 0.001818 -0.70 118.34 97. A(C 21,C 22,C 33) 120.69 -0.000236 0.79 121.48 98. A(C 21,C 22,C 23) 120.26 -0.001591 -0.07 120.19 99. A(C 24,C 23,C 31) 119.15 -0.004027 0.00 119.16 100. A(C 22,C 23,C 31) 120.48 0.003280 -0.02 120.46 101. A(C 22,C 23,C 24) 120.33 0.000751 0.02 120.35 102. A(C 25,C 24,H 37) 120.16 -0.000172 -0.01 120.15 103. A(C 23,C 24,H 37) 120.17 -0.000310 0.00 120.18 104. A(C 23,C 24,C 25) 119.66 0.000483 0.00 119.66 105. A(C 26,C 25,C 29) 120.68 0.000632 -0.09 120.59 106. A(C 24,C 25,C 29) 118.91 0.000119 0.02 118.93 107. A(C 24,C 25,C 26) 120.40 -0.000753 0.07 120.47 108. A(C 25,C 26,C 27) 118.41 -0.000806 0.02 118.42 109. A(C 21,C 26,C 27) 121.43 -0.000606 -0.06 121.37 110. A(C 21,C 26,C 25) 120.14 0.001391 0.04 120.19 111. L(C 26,C 27,N 28,C 21, 2) 173.71 -0.000165 -0.03 173.68 112. L(C 26,C 27,N 28,C 21, 1) 183.62 0.000480 -0.09 183.53 113. L(C 25,C 29,N 30,C 24, 2) 182.61 0.000075 -0.00 182.61 114. L(C 25,C 29,N 30,C 24, 1) 178.45 0.000004 0.03 178.48 115. L(C 23,C 31,N 32,C 24, 2) 173.97 0.000262 0.02 173.99 116. L(C 23,C 31,N 32,C 24, 1) 178.97 -0.002378 -0.13 178.83 117. L(C 22,C 33,N 36,C 21, 2) 182.21 0.000144 0.05 182.27 118. L(C 22,C 33,N 36,C 21, 1) 180.97 0.000084 0.50 181.47 119. A(O 34,C 35,O 39) 121.92 -0.002796 0.15 122.06 120. A(C 21,C 35,O 39) 117.97 0.003849 -0.11 117.87 121. A(C 21,C 35,O 34) 120.09 -0.001188 0.02 120.11 122. A(C 0,H 38,C 6) 51.45 -0.000200 0.04 51.49 123. A(C 0,H 38,H 10) 23.51 -0.000167 0.08 23.59 124. A(C 0,H 38,H 20) 61.46 -0.000209 0.04 61.49 125. A(C 0,H 38,O 39) 158.49 0.000380 -0.15 158.34 126. A(C 6,H 38,H 10) 60.99 -0.000179 0.01 61.00 127. A(C 6,H 38,H 20) 21.16 0.000397 -0.09 21.07 128. A(C 6,H 38,O 39) 108.40 0.000434 -0.16 108.24 129. A(H 10,H 38,H 20) 61.50 -0.000346 0.01 61.51 130. A(H 10,H 38,O 39) 160.91 -0.000079 -0.11 160.80 131. A(H 20,H 38,O 39) 102.59 0.000387 -0.13 102.46 132. A(H 20,O 39,H 38) 58.80 -0.000513 0.18 58.98 133. A(H 20,O 39,C 35) 104.09 -0.002193 0.16 104.25 134. A(C 35,O 39,H 38) 114.52 0.001790 -0.36 114.16 135. D(C 2,C 1,C 0,C 5) 4.24 -0.000103 0.13 4.36 136. D(C 2,C 1,C 0,H 38) 118.58 -0.000284 0.28 118.85 137. D(C 11,C 1,C 0,H 10) 3.18 -0.000589 0.35 3.53 138. D(C 2,C 1,C 0,H 10) -175.09 -0.000495 0.23 -174.87 139. D(C 11,C 1,C 0,C 5) -177.49 -0.000197 0.25 -177.25 140. D(C 3,C 2,C 1,C 0) -2.92 -0.000566 -0.07 -2.99 141. D(H 15,C 2,C 1,C 0) 176.18 -0.000670 0.20 176.38 142. D(H 15,C 2,C 1,C 11) -1.83 0.000092 -0.09 -1.92 143. D(C 3,C 2,C 1,C 11) 179.06 0.000196 -0.36 178.71 144. D(C 4,C 3,C 2,H 15) -179.83 0.000716 -0.27 -180.10 145. D(H 16,C 3,C 2,C 1) 179.00 0.000278 0.12 179.12 146. D(H 16,C 3,C 2,H 15) -0.14 0.000319 -0.13 -0.27 147. D(C 4,C 3,C 2,C 1) -0.69 0.000675 -0.02 -0.70 148. D(C 5,C 4,C 3,C 2) 2.99 -0.000025 0.06 3.05 149. D(C 5,C 4,C 3,H 16) -176.70 0.000366 -0.07 -176.78 150. D(C 9,C 4,C 3,C 2) -177.00 0.000033 0.06 -176.94 151. D(C 9,C 4,C 3,H 16) 3.31 0.000424 -0.07 3.23 152. D(C 6,C 5,C 0,H 10) -3.47 0.000731 -0.16 -3.63 153. D(C 0,C 5,C 4,C 9) 178.28 -0.000780 -0.01 178.27 154. D(C 6,C 5,C 4,C 3) 179.12 -0.000386 -0.04 179.09 155. D(C 6,C 5,C 4,C 9) -0.88 -0.000442 -0.04 -0.92 156. D(C 0,C 5,C 4,C 3) -1.71 -0.000724 -0.01 -1.72 157. D(C 4,C 5,C 0,H 38) -132.49 0.001377 -0.22 -132.71 158. D(C 4,C 5,C 0,H 10) 177.39 0.001080 -0.19 177.19 159. D(C 6,C 5,C 0,C 1) 177.23 0.000338 -0.05 177.18 160. D(C 4,C 5,C 0,C 1) -1.92 0.000688 -0.09 -2.00 161. D(H 38,C 6,C 5,C 0) -42.02 -0.001206 0.22 -41.80 162. D(H 20,C 6,C 5,C 0) 3.30 -0.000096 0.08 3.38 163. D(H 20,C 6,C 5,C 4) -177.57 -0.000449 0.12 -177.45 164. D(C 7,C 6,C 5,C 4) 1.81 0.000079 0.04 1.85 165. D(C 7,C 6,C 5,C 0) -177.33 0.000432 0.01 -177.32 166. D(H 19,C 7,C 6,H 20) -1.64 0.000351 -0.07 -1.71 167. D(H 19,C 7,C 6,C 5) 178.99 -0.000187 0.01 179.00 168. D(C 8,C 7,C 6,H 38) -105.61 0.001590 -0.20 -105.81 169. D(C 8,C 7,C 6,H 20) 178.20 0.000781 -0.10 178.10 170. D(C 8,C 7,C 6,C 5) -1.16 0.000242 -0.03 -1.19 171. D(H 18,C 8,C 7,H 19) -0.46 0.000078 -0.03 -0.49 172. D(H 18,C 8,C 7,C 6) 179.70 -0.000348 -0.00 179.69 173. D(C 9,C 8,C 7,H 19) 179.41 0.000210 -0.03 179.38 174. D(C 9,C 8,C 7,C 6) -0.44 -0.000216 0.00 -0.43 175. D(H 17,C 9,C 8,H 18) 0.85 0.000010 -0.05 0.79 176. D(C 4,C 9,C 8,H 18) -178.77 -0.000031 0.01 -178.76 177. D(C 4,C 9,C 8,C 7) 1.36 -0.000164 0.01 1.37 178. D(H 17,C 9,C 4,C 5) 179.69 0.000438 0.07 179.76 179. D(H 17,C 9,C 4,C 3) -0.32 0.000381 0.08 -0.24 180. D(H 17,C 9,C 8,C 7) -179.02 -0.000123 -0.06 -179.08 181. D(C 8,C 9,C 4,C 3) 179.30 0.000421 0.01 179.32 182. D(C 8,C 9,C 4,C 5) -0.69 0.000478 0.01 -0.68 183. D(H 38,H 10,C 0,C 5) 66.59 -0.000624 0.17 66.76 184. D(H 38,H 10,C 0,C 1) -114.07 -0.000228 0.06 -114.02 185. D(O 12,C 11,C 1,C 2) 161.38 -0.001514 1.19 162.57 186. D(O 12,C 11,C 1,C 0) -16.73 -0.000987 0.98 -15.75 187. D(O 13,C 11,C 1,C 2) -16.86 0.001646 0.01 -16.84 188. D(O 13,C 11,C 1,C 0) 165.04 0.002174 -0.20 164.84 189. D(H 14,O 13,C 11,O 12) 173.97 0.002178 -1.57 172.40 190. D(H 14,O 13,C 11,C 1) -7.74 -0.000599 -0.53 -8.28 191. D(O 39,H 20,C 6,C 5) -72.05 -0.000691 0.12 -71.93 192. D(O 39,H 20,C 6,C 7) 108.58 -0.001225 0.19 108.77 193. D(O 39,H 20,C 6,H 38) -18.21 -0.000020 0.02 -18.19 194. D(H 38,H 20,C 6,C 7) 126.79 -0.001205 0.17 126.96 195. D(H 38,H 20,C 6,C 5) -53.84 -0.000671 0.10 -53.74 196. D(C 23,C 22,C 21,C 35) 174.27 0.000338 -0.28 173.99 197. D(C 23,C 22,C 21,C 26) -0.41 -0.000193 -0.12 -0.53 198. D(C 33,C 22,C 21,C 35) -4.52 0.000820 -0.41 -4.93 199. D(C 33,C 22,C 21,C 26) -179.20 0.000289 -0.24 -179.45 200. D(C 31,C 23,C 22,C 33) -3.32 -0.000058 0.22 -3.11 201. D(C 31,C 23,C 22,C 21) 177.87 0.000440 0.06 177.92 202. D(C 24,C 23,C 22,C 33) 178.78 -0.000076 0.22 179.00 203. D(C 24,C 23,C 22,C 21) -0.02 0.000422 0.06 0.03 204. D(H 37,C 24,C 23,C 31) 2.07 -0.000306 -0.03 2.04 205. D(H 37,C 24,C 23,C 22) 179.99 -0.000136 -0.03 179.96 206. D(C 25,C 24,C 23,C 31) -176.84 -0.000356 0.06 -176.78 207. D(C 25,C 24,C 23,C 22) 1.08 -0.000187 0.05 1.13 208. D(C 29,C 25,C 24,H 37) -1.23 -0.000404 -0.04 -1.27 209. D(C 29,C 25,C 24,C 23) 177.68 -0.000355 -0.13 177.56 210. D(C 26,C 25,C 24,H 37) 179.39 -0.000288 -0.02 179.37 211. D(C 26,C 25,C 24,C 23) -1.70 -0.000239 -0.11 -1.80 212. D(C 27,C 26,C 25,C 29) 0.15 -0.000209 0.08 0.22 213. D(C 27,C 26,C 25,C 24) 179.52 -0.000331 0.06 179.57 214. D(C 21,C 26,C 25,C 29) -178.11 0.000592 0.06 -178.04 215. D(C 21,C 26,C 25,C 24) 1.26 0.000471 0.04 1.31 216. D(C 27,C 26,C 21,C 35) 6.68 -0.000564 0.20 6.88 217. D(C 27,C 26,C 21,C 22) -178.40 0.000584 0.06 -178.34 218. D(C 25,C 26,C 21,C 35) -175.12 -0.001392 0.21 -174.91 219. D(C 25,C 26,C 21,C 22) -0.20 -0.000245 0.07 -0.13 220. D(O 39,C 35,C 21,C 26) -130.98 0.005374 -0.70 -131.68 221. D(O 39,C 35,C 21,C 22) 54.28 0.004571 -0.54 53.74 222. D(O 34,C 35,C 21,C 26) 47.46 -0.000182 0.11 47.57 223. D(O 34,C 35,C 21,C 22) -127.28 -0.000985 0.27 -127.01 224. D(C 0,H 38,H 20,O 39) 164.52 0.000368 -0.11 164.41 225. D(C 6,H 38,H 20,O 39) 108.58 -0.000044 -0.04 108.55 226. D(H 10,H 38,H 20,O 39) -168.67 0.000249 -0.01 -168.68 227. D(H 10,H 38,H 20,C 6) 82.74 0.000292 0.02 82.77 228. D(C 6,H 38,H 10,C 0) -59.23 0.000224 -0.06 -59.28 229. D(H 20,H 38,H 10,C 0) -83.40 -0.000298 0.06 -83.34 230. D(O 39,H 38,H 10,C 0) -119.28 -0.000968 0.08 -119.20 231. D(H 10,H 38,C 6,C 5) 48.43 0.000044 0.09 48.52 232. D(H 20,H 38,C 6,C 7) -104.76 -0.001109 0.18 -104.58 233. D(H 20,H 38,C 6,C 5) 133.92 -0.000605 0.13 134.06 234. D(O 39,H 38,C 6,H 20) 77.13 0.000318 -0.04 77.09 235. D(O 39,H 38,C 6,C 7) -27.63 -0.000791 0.14 -27.50 236. D(H 10,H 38,C 6,C 7) 169.74 -0.000459 0.14 169.88 237. D(O 39,H 38,C 6,C 5) -148.95 -0.000288 0.09 -148.86 238. D(H 10,H 38,C 0,C 1) 102.39 -0.001732 0.15 102.55 239. D(H 20,H 38,C 0,H 10) 83.62 -0.000354 -0.00 83.62 240. D(O 39,H 38,H 20,C 6) -108.58 0.000044 0.04 -108.55 241. D(H 20,H 38,C 0,C 5) -44.63 -0.001084 0.22 -44.41 242. D(H 20,H 38,C 0,C 1) -173.99 -0.002086 0.15 -173.84 243. D(O 39,H 38,C 0,H 10) 128.91 -0.000808 0.17 129.09 244. D(C 0,H 38,H 20,C 6) 55.93 0.000412 -0.07 55.86 245. D(O 39,H 38,C 0,C 5) 0.66 -0.001538 0.39 1.06 246. D(O 39,H 38,C 0,C 1) -128.69 -0.002540 0.33 -128.37 247. D(H 20,O 39,H 38,C 6) -21.13 -0.000458 0.10 -21.03 248. D(H 20,O 39,H 38,H 10) 31.86 0.000512 -0.01 31.85 249. D(C 35,O 39,H 38,C 6) 70.96 -0.004471 0.66 71.62 250. D(C 35,O 39,H 38,H 10) 123.95 -0.003501 0.55 124.50 251. D(C 35,O 39,H 38,H 20) 92.09 -0.004013 0.56 92.65 252. D(H 20,O 39,C 35,O 34) -117.80 -0.001099 0.05 -117.75 253. D(H 20,O 39,C 35,C 21) 60.61 -0.006733 0.91 61.52 254. D(H 38,O 39,C 35,O 34) -179.60 0.000233 -0.23 -179.83 255. D(H 38,O 39,C 35,C 21) -1.19 -0.005401 0.63 -0.56 256. D(C 35,O 39,H 38,C 0) 52.32 -0.003616 0.41 52.73 257. D(H 38,O 39,H 20,C 6) 75.20 -0.000358 0.08 75.29 258. D(C 35,O 39,H 20,H 38) -110.38 -0.003285 0.55 -109.83 259. D(C 35,O 39,H 20,C 6) -35.18 -0.003643 0.63 -34.54 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.185 %) Internal coordinates : 0.000 s ( 0.325 %) B/P matrices and projection : 0.010 s (41.993 %) Hessian update/contruction : 0.002 s ( 6.897 %) Making the step : 0.011 s (43.233 %) Converting the step to Cartesian: 0.001 s ( 2.492 %) Storing new data : 0.000 s ( 0.185 %) Checking convergence : 0.000 s ( 0.249 %) Final printing : 0.001 s ( 4.434 %) Total time : 0.025 s Time for energy+gradient : 65.496 s Time for complete geometry iter : 65.927 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.102069 1.471414 2.043998 C -2.341762 0.882352 1.954147 C -2.422248 -0.529284 1.888628 C -1.284353 -1.293781 1.852444 C 0.002641 -0.696411 1.864579 C 0.092028 0.714797 1.981595 C 1.373180 1.333300 2.015336 C 2.506923 0.574036 1.897367 C 2.419820 -0.835018 1.765857 C 1.200451 -1.457306 1.763799 H -1.074747 2.555559 2.179554 C -3.519205 1.827409 1.971505 O -3.393162 2.972481 2.336945 O -4.726835 1.355038 1.578103 H -4.668778 0.449532 1.193514 H -3.376343 -1.053831 1.875047 H -1.361142 -2.378843 1.816463 H 1.136363 -2.541403 1.677398 H 3.331875 -1.421649 1.668056 H 3.485974 1.048919 1.906793 H 1.437683 2.410758 2.146756 C 0.410181 1.242801 -1.270627 C -0.956619 0.939436 -1.235982 C -1.384857 -0.396198 -1.286757 C -0.460021 -1.425767 -1.370584 C 0.898160 -1.131204 -1.380603 C 1.336989 0.198632 -1.344805 C 2.755185 0.453164 -1.347328 N 3.904891 0.581167 -1.299513 C 1.845407 -2.214972 -1.414012 N 2.581050 -3.102602 -1.413513 C -2.786523 -0.716945 -1.206687 N -3.898427 -0.994975 -1.081539 C -1.955901 1.975993 -1.171145 O 1.715201 2.977994 -2.210080 C 0.932368 2.669660 -1.352485 N -2.774906 2.782367 -1.098438 H -0.794351 -2.457640 -1.408774 H -0.124274 3.168840 0.201520 O 0.501346 3.542806 -0.435496 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.082609 2.780569 3.862596 1 C 6.0000 0 12.011 -4.425288 1.667405 3.692803 2 C 6.0000 0 12.011 -4.577386 -1.000202 3.568990 3 C 6.0000 0 12.011 -2.427075 -2.444891 3.500612 4 C 6.0000 0 12.011 0.004992 -1.316026 3.523543 5 C 6.0000 0 12.011 0.173908 1.350770 3.744672 6 C 6.0000 0 12.011 2.594934 2.519572 3.808432 7 C 6.0000 0 12.011 4.737398 1.084771 3.585505 8 C 6.0000 0 12.011 4.572797 -1.577956 3.336985 9 C 6.0000 0 12.011 2.268524 -2.753909 3.333097 10 H 1.0000 0 1.008 -2.030977 4.829307 4.118760 11 C 6.0000 0 12.011 -6.650335 3.453302 3.725604 12 O 8.0000 0 15.999 -6.412148 5.617176 4.416186 13 O 8.0000 0 15.999 -8.932424 2.560651 2.982183 14 H 1.0000 0 1.008 -8.822712 0.849493 2.255414 15 H 1.0000 0 1.008 -6.380364 -1.991451 3.543325 16 H 1.0000 0 1.008 -2.572186 -4.495361 3.432617 17 H 1.0000 0 1.008 2.147415 -4.802555 3.169822 18 H 1.0000 0 1.008 6.296331 -2.686527 3.152168 19 H 1.0000 0 1.008 6.587536 1.982169 3.603316 20 H 1.0000 0 1.008 2.716828 4.555672 4.056781 21 C 6.0000 0 12.011 0.775130 2.348553 -2.401137 22 C 6.0000 0 12.011 -1.807748 1.775276 -2.335668 23 C 6.0000 0 12.011 -2.617001 -0.748706 -2.431618 24 C 6.0000 0 12.011 -0.869314 -2.694310 -2.590029 25 C 6.0000 0 12.011 1.697276 -2.137665 -2.608962 26 C 6.0000 0 12.011 2.526543 0.375360 -2.541312 27 C 6.0000 0 12.011 5.206546 0.856355 -2.546081 28 N 7.0000 0 14.007 7.379174 1.098246 -2.455725 29 C 6.0000 0 12.011 3.487314 -4.185690 -2.672095 30 N 7.0000 0 14.007 4.877478 -5.863067 -2.671152 31 C 6.0000 0 12.011 -5.265765 -1.354829 -2.280308 32 N 7.0000 0 14.007 -7.366960 -1.880229 -2.043812 33 C 6.0000 0 12.011 -3.696117 3.734086 -2.213143 34 O 8.0000 0 15.999 3.241260 5.627593 -4.176446 35 C 6.0000 0 12.011 1.761920 5.044926 -2.555826 36 N 7.0000 0 14.007 -5.243812 5.257912 -2.075747 37 H 1.0000 0 1.008 -1.501107 -4.644266 -2.662197 38 H 1.0000 0 1.008 -0.234843 5.988239 0.380817 39 O 8.0000 0 15.999 0.947407 6.694934 -0.822969 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375464764821 0.00000000 0.00000000 C 2 1 0 1.415446466348 118.77587192 0.00000000 C 3 2 1 1.371339122415 120.66512842 356.99712921 C 4 3 2 1.418926463504 121.17749842 359.29993679 C 1 2 3 1.415002792487 121.91805660 4.35482995 C 6 1 2 1.423037025269 121.75535612 177.16617725 C 7 6 1 1.369588060412 120.15022584 182.69580873 C 8 7 6 1.417856068198 120.53519609 358.81421901 C 9 8 7 1.368980019843 120.43761407 359.56983020 H 1 2 3 1.092928957923 117.09426010 185.11969984 C 2 1 3 1.509902683552 115.72392374 178.43181238 O 12 2 1 1.208563330488 121.00895172 344.23946218 O 12 2 1 1.355089499110 118.25743405 164.85591813 H 14 12 2 0.985505618044 112.40098249 351.75380173 H 3 2 1 1.088866847259 122.06235310 176.36344715 H 4 3 2 1.088370722500 119.87538607 179.12839662 H 10 9 8 1.089421074027 120.32201730 180.90385060 H 9 8 7 1.088827504379 119.49187877 179.68639542 H 8 7 6 1.088183480745 120.13935258 178.99542332 H 7 6 1 1.087357843467 119.14036466 3.37550884 C 6 1 2 3.310129653584 92.24350121 94.73836495 C 22 6 1 1.400490272558 81.21888647 315.37782812 C 23 22 6 1.403525524044 120.19978849 274.61924144 C 24 23 22 1.386492334262 120.35233412 0.04583383 C 25 24 23 1.389792730878 119.66382889 1.12641474 C 22 6 1 1.398128679642 89.81159614 195.85543501 C 27 22 6 1.440859017885 121.37439322 261.49880339 N 28 27 22 1.157796768277 175.45172804 143.62351499 C 26 25 24 1.439773145156 118.91922724 177.53675912 N 30 26 25 1.152847760128 177.97649747 317.73166148 C 24 23 22 1.440123483754 120.45786581 177.92557465 N 32 24 23 1.152950467255 176.74734278 253.70821784 C 23 22 6 1.441256251740 121.46551979 95.68943663 O 22 6 1 2.365701424653 124.06867017 94.77522429 C 35 22 6 1.201402202666 33.78143419 317.44754011 N 34 23 22 1.151648840170 178.18061697 214.86445918 H 25 24 23 1.085355286057 120.17453396 179.94430606 H 36 35 22 1.944376657396 149.17389061 178.99062780 O 39 36 35 0.968008599436 38.92345384 0.38874701 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599251712370 0.00000000 0.00000000 C 2 1 0 2.674806178624 118.77587192 0.00000000 C 3 2 1 2.591455378096 120.66512842 356.99712921 C 4 3 2 2.681382420195 121.17749842 359.29993679 C 1 2 3 2.673967756535 121.91805660 4.35482995 C 6 1 2 2.689150256188 121.75535612 177.16617725 C 7 6 1 2.588146350466 120.15022584 182.69580873 C 8 7 6 2.679359666213 120.53519609 358.81421901 C 9 8 7 2.586997320313 120.43761407 359.56983020 H 1 2 3 2.065336414307 117.09426010 185.11969984 C 2 1 3 2.853302560787 115.72392374 178.43181238 O 12 2 1 2.283853710121 121.00895172 344.23946218 O 12 2 1 2.560748040270 118.25743405 164.85591813 H 14 12 2 1.862335721544 112.40098249 351.75380173 H 3 2 1 2.057660137625 122.06235310 176.36344715 H 4 3 2 2.056722597703 119.87538607 179.12839662 H 10 9 8 2.058707474434 120.32201730 180.90385060 H 9 8 7 2.057585790357 119.49187877 179.68639542 H 8 7 6 2.056368762064 120.13935258 178.99542332 H 7 6 1 2.054808533723 119.14036466 3.37550884 C 6 1 2 6.255238513046 92.24350121 94.73836495 C 22 6 1 2.646543068354 81.21888647 315.37782812 C 23 22 6 2.652278862411 120.19978849 274.61924144 C 24 23 22 2.620090798537 120.35233412 0.04583383 C 25 24 23 2.626327644274 119.66382889 1.12641474 C 22 6 1 2.642080304504 89.81159614 195.85543501 C 27 22 6 2.722828941394 121.37439322 261.49880339 N 28 27 22 2.187918810783 175.45172804 143.62351499 C 26 25 24 2.720776939320 118.91922724 177.53675912 N 30 26 25 2.178566540747 177.97649747 317.73166148 C 24 23 22 2.721438983323 120.45786581 177.92557465 N 32 24 23 2.178760629089 176.74734278 253.70821784 C 23 22 6 2.723579604591 121.46551979 95.68943663 O 22 6 1 4.470527807221 124.06867017 94.77522429 C 35 22 6 2.270321139729 33.78143419 317.44754011 N 34 23 22 2.176300910369 178.18061697 214.86445918 H 25 24 23 2.051024248652 120.17453396 179.94430606 H 36 35 22 3.674339383668 149.17389061 178.99062780 O 39 36 35 1.829271148214 38.92345384 0.38874701 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18235 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48043 la=0 lb=0: 4880 shell pairs la=1 lb=0: 6563 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2473 shell pairs la=2 lb=1: 1745 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.09 MB left = 4066.91 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2837.986687677942 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.287e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.044 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209848 Total number of batches ... 3300 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26507 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59257 Total number of batches ... 484 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129900 Total number of batches ... 1035 Average number of points per batch ... 125 Average number of grid points per atom ... 3248 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3030853787695378 0.00e+00 9.84e-04 1.05e-02 2.70e-02 0.700 4.1 2 -1364.3050466680724639 -1.96e-03 8.45e-04 8.90e-03 1.79e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3065645155329548 -1.52e-03 7.10e-04 7.57e-03 1.17e-02 0.700 1.9 4 -1364.3077097123687054 -1.15e-03 1.92e-03 1.76e-02 1.01e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3108680004161215 -3.16e-03 2.70e-04 2.91e-03 1.77e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -1364.3108879317369428 -1.99e-05 1.30e-04 1.46e-03 2.58e-04 4.1 7 -1364.3108925072392594 -4.58e-06 1.16e-04 1.11e-03 1.79e-04 3.1 8 -1364.3108947908167465 -2.28e-06 2.88e-05 2.88e-04 3.38e-05 2.9 9 -1364.3108949018496787 -1.11e-07 1.34e-05 1.45e-04 2.46e-05 2.7 10 -1364.3108949546958684 -5.28e-08 5.98e-06 5.05e-05 1.03e-05 2.5 11 -1364.3108949632960503 -8.60e-09 3.11e-06 2.17e-05 5.55e-06 2.9 12 -1364.3108949657507765 -2.45e-09 1.80e-06 1.77e-05 2.81e-06 2.8 13 -1364.3108949662373561 -4.87e-10 6.25e-07 3.27e-06 1.49e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.675 sec) Old exchange energy : -55.874121771 Eh New exchange energy : -55.874185649 Eh Exchange energy change after final integration : -0.000063877 Eh Total energy after final integration : -1364.310958843 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31095884347337 Eh -37124.78858 eV Components: Nuclear Repulsion : 2837.98668767794243 Eh 77225.54384 eV Electronic Energy : -4202.29758264400880 Eh -114350.33068 eV One Electron Energy: -7490.68173071978981 Eh -203831.81250 eV Two Electron Energy: 3288.38414807578147 Eh 89481.48182 eV Virial components: Potential Energy : -2721.71962603065867 Eh -74061.75625 eV Kinetic Energy : 1357.40866718718530 Eh 36936.96767 eV Virial Ratio : 2.00508490318586 DFT components: N(Alpha) : 100.999679288704 electrons N(Beta) : 100.999679288704 electrons N(Total) : 201.999358577409 electrons E(X) : -120.655701577386 Eh E(C) : -8.583551455478 Eh E(XC) : -129.239253032865 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.8658e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 3.2732e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.2523e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.7673e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.4892e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 4.9646e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 44 sec Finished LeanSCF after 44.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6153, 0.9878, 0.2139) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110394917 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.421353760148 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000124701 0.000640041 0.001292134 2 C : -0.000615773 0.000199006 0.001126578 3 C : -0.000591081 -0.000763749 0.001073502 4 C : -0.000510733 -0.001074102 0.001099425 5 C : 0.000024338 -0.000716282 0.001340168 6 C : 0.000222789 0.000371926 0.001424841 7 C : 0.000745598 0.000710070 0.001218551 8 C : 0.000966891 0.000263040 0.001004650 9 C : 0.000922535 -0.000446923 0.001046553 10 C : 0.000545634 -0.000987712 0.001143937 11 H : -0.000036948 0.000283667 0.000229217 12 C : -0.000833271 0.000529243 0.000557021 13 O : -0.000347905 0.000616716 0.000440820 14 O : -0.000875688 0.000082785 0.000196226 15 H : -0.000281900 0.000118227 0.000068851 16 H : -0.000192269 -0.000235186 0.000160153 17 H : -0.000124192 -0.000303867 0.000149734 18 H : 0.000090737 -0.000305250 0.000185870 19 H : 0.000235904 -0.000130634 0.000133962 20 H : 0.000222163 0.000106328 0.000125281 21 H : 0.000175366 0.000233662 0.000197820 22 C : 0.000173692 0.000641515 -0.001207045 23 C : -0.000460366 0.000294620 -0.001346231 24 C : -0.000543362 -0.000486169 -0.001302300 25 C : -0.000282569 -0.000912350 -0.001117831 26 C : 0.000155376 -0.000740209 -0.001157375 27 C : 0.000509983 -0.000054556 -0.001256916 28 C : 0.001195199 0.000188113 -0.000792897 29 N : 0.001212739 0.000199819 -0.000399600 30 C : 0.000425908 -0.001058319 -0.000693572 31 N : 0.000476625 -0.000940932 -0.000304592 32 C : -0.000935314 -0.000660666 -0.000939494 33 N : -0.000996515 -0.000634341 -0.000598647 34 C : -0.000748027 0.000888420 -0.001024104 35 O : 0.000266671 0.000749953 -0.000535421 36 C : 0.000335073 0.001106316 -0.000511604 37 N : -0.000683921 0.000963342 -0.000790717 38 H : -0.000089860 -0.000298830 -0.000154192 39 H : 0.000153598 0.000457966 -0.000114268 40 O : 0.000217575 0.001105300 0.000031512 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0075784182 RMS gradient ... 0.0006918118 MAX gradient ... 0.0014248410 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000440905 -0.003518538 -0.000169292 2 C : -0.001885371 -0.001998700 0.001799454 3 C : 0.002343896 0.005218837 0.000400741 4 C : -0.000276723 -0.000954053 -0.000307471 5 C : -0.000283599 0.000703802 -0.000277142 6 C : 0.000878923 -0.001330704 0.000285518 7 C : -0.001417340 0.002619269 0.000115317 8 C : -0.001015113 -0.001997136 -0.000542061 9 C : -0.000631482 0.000791707 0.000027101 10 C : 0.000570945 0.000263916 -0.000252921 11 H : -0.001219406 0.000775511 0.000233860 12 C : 0.005339588 -0.005739231 -0.005146550 13 O : 0.003948382 0.011226010 0.005151502 14 O : -0.008307471 0.011175465 0.003313723 15 H : -0.001310052 -0.014019274 -0.004785356 16 H : 0.002213936 -0.002380997 -0.000438876 17 H : 0.000234129 0.001093770 0.000090878 18 H : 0.000163719 0.000545607 -0.000202745 19 H : -0.000163430 0.000041402 -0.000083493 20 H : -0.000345984 -0.000229312 -0.000038683 21 H : -0.000701569 -0.001801230 0.000446802 22 C : 0.001391328 -0.002073662 0.000814163 23 C : -0.000885782 -0.001183209 0.000352762 24 C : 0.000563768 0.000044575 -0.000133233 25 C : -0.000063623 0.001185257 0.000074111 26 C : -0.000119653 0.001283384 0.000350996 27 C : -0.001106891 -0.001243304 0.000198678 28 C : -0.009930837 -0.001016188 -0.000770330 29 N : 0.009083781 0.000831151 0.000712208 30 C : 0.001921883 -0.002244549 -0.000116784 31 N : -0.002790816 0.003401351 0.000148700 32 C : -0.003280418 -0.001141734 0.000498589 33 N : 0.004767690 -0.000087703 -0.000549929 34 C : -0.006586466 0.004990379 -0.000247815 35 O : 0.005931402 0.002561010 -0.007275129 36 C : -0.004086091 -0.000974879 0.004903899 37 N : 0.005733441 -0.006164265 -0.000168599 38 H : 0.000258782 0.001105525 -0.000081629 39 H : 0.001870267 0.003405999 0.000221507 40 O : -0.001248651 -0.003165258 0.001447529 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : 0.0001565272 0.0002025706 -0.0003945041 Norm of the Cartesian gradient ... 0.0366858045 RMS gradient ... 0.0033489404 MAX gradient ... 0.0140192739 ------- TIMINGS ------- Total SCF gradient time .... 16.784 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.125 sec ( 0.7%) RI-J Coulomb gradient .... 0.948 sec ( 5.6%) COSX gradient .... 14.258 sec ( 85.0%) XC gradient .... 1.407 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.9 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.421353760 Eh Current gradient norm .... 0.036685804 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.207 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.862232970 Lowest eigenvalues of augmented Hessian: -0.006817823 -0.000535462 0.000246054 0.000901530 0.001203240 Length of the computed step .... 0.587442047 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001744 iter: 5 x= -0.011917 g= 57.745725 f(x)= 0.249060 iter: 10 x= -0.033299 g= 1.578050 f(x)= 0.000158 The output lambda is .... -0.033300 (13 iterations) The final length of the internal step .... 0.207407407 Converting the step to Cartesian space: Initial RMS(Int)= 0.0128876692 Transforming coordinates: Iter 0: RMS(Cart)= 0.1106619595 RMS(Int)= 0.6744664029 Iter 5: RMS(Cart)= 0.0000131707 RMS(Int)= 0.0000104864 Iter 10: RMS(Cart)= 0.0000003528 RMS(Int)= 0.0000002743 done Storing new coordinates .... done The predicted energy change is .... -0.002718772 Previously predicted energy change .... -0.017395118 Actually observed energy change .... -0.008115260 Ratio of predicted to observed change .... 0.466525151 New trust radius .... 0.138271605 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0081152601 0.0000050000 NO RMS gradient 0.0023603364 0.0001000000 NO MAX gradient 0.0146743329 0.0003000000 NO RMS step 0.0128876692 0.0020000000 NO MAX step 0.0628485453 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0333 Max(Angles) 2.81 Max(Dihed) 3.12 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3755 -0.002241 0.0019 1.3774 2. B(C 2,C 1) 1.4154 -0.001795 0.0060 1.4214 3. B(C 3,C 2) 1.3713 -0.000120 0.0000 1.3714 4. B(C 4,C 3) 1.4189 -0.001434 0.0023 1.4213 5. B(C 5,C 4) 1.4189 -0.002204 0.0034 1.4223 6. B(C 5,C 0) 1.4150 -0.000368 0.0115 1.4265 7. B(C 6,C 5) 1.4230 -0.001305 0.0055 1.4285 8. B(C 7,C 6) 1.3696 -0.000413 -0.0008 1.3688 9. B(C 8,C 7) 1.4179 -0.001510 0.0012 1.4190 10. B(C 9,C 8) 1.3690 -0.001296 0.0011 1.3701 11. B(C 9,C 4) 1.4226 -0.000218 0.0010 1.4237 12. B(H 10,C 0) 1.0929 0.000475 0.0165 1.1094 13. B(C 11,C 1) 1.5099 0.001893 0.0071 1.5170 14. B(O 12,C 11) 1.2086 0.012604 -0.0163 1.1923 15. B(O 13,C 11) 1.3551 0.009993 0.0114 1.3665 16. B(H 14,O 13) 0.9855 0.014674 -0.0333 0.9522 17. B(H 15,C 2) 1.0889 -0.000840 0.0031 1.0919 18. B(H 16,C 3) 1.0884 -0.001110 0.0034 1.0917 19. B(H 17,C 9) 1.0894 -0.000564 0.0015 1.0909 20. B(H 18,C 8) 1.0888 -0.000153 -0.0000 1.0888 21. B(H 19,C 7) 1.0882 -0.000411 0.0006 1.0888 22. B(H 20,C 6) 1.0874 -0.000926 0.0016 1.0890 23. B(C 22,C 21) 1.4005 0.003022 -0.0012 1.3993 24. B(C 23,C 22) 1.4035 0.000100 0.0024 1.4059 25. B(C 24,C 23) 1.3865 -0.002960 0.0029 1.3894 26. B(C 25,C 24) 1.3898 -0.003204 0.0030 1.3928 27. B(C 26,C 25) 1.4008 -0.003747 0.0031 1.4040 28. B(C 26,C 21) 1.3981 -0.001440 0.0036 1.4017 29. B(C 27,C 26) 1.4409 -0.000873 0.0010 1.4419 30. B(N 28,C 27) 1.1578 0.009142 -0.0026 1.1552 31. B(C 29,C 25) 1.4398 -0.001505 0.0021 1.4419 32. B(C 29,H 17) 3.1884 0.000683 0.0131 3.2016 33. B(N 30,C 29) 1.1528 -0.004399 0.0015 1.1543 34. B(C 31,C 23) 1.4401 -0.001133 0.0010 1.4412 35. B(N 32,H 15) 3.0029 -0.000338 -0.0061 2.9968 36. B(N 32,C 31) 1.1530 -0.004618 -0.0009 1.1521 37. B(C 33,C 22) 1.4413 -0.000276 0.0031 1.4444 38. B(C 35,O 34) 1.2014 0.009715 -0.0065 1.1949 39. B(C 35,C 21) 1.5216 0.002738 -0.0017 1.5199 40. B(N 36,C 33) 1.1516 -0.008405 0.0081 1.1598 41. B(H 37,C 24) 1.0854 -0.001128 0.0024 1.0877 42. B(H 38,C 0) 2.6892 -0.000521 -0.0065 2.6827 43. B(H 38,C 6) 2.9835 -0.001666 0.0177 3.0012 44. B(H 38,H 10) 2.2786 0.000661 0.0014 2.2800 45. B(H 38,H 20) 2.6074 0.000095 0.0156 2.6230 46. B(O 39,H 20) 2.9709 -0.000572 0.0052 2.9761 47. B(O 39,H 38) 0.9680 -0.002197 -0.0016 0.9664 48. B(O 39,C 35) 1.3375 0.001371 0.0005 1.3380 49. A(C 1,C 0,H 38) 123.59 -0.000883 -0.66 122.93 50. A(C 5,C 0,H 10) 120.98 0.000026 0.46 121.44 51. A(C 5,C 0,H 38) 90.03 -0.000527 -0.00 90.03 52. A(C 1,C 0,H 10) 117.09 -0.001758 0.27 117.37 53. A(H 10,C 0,H 38) 56.62 0.000599 0.48 57.10 54. A(C 1,C 0,C 5) 121.92 0.001736 -0.74 121.18 55. A(C 0,C 1,C 2) 118.78 -0.001925 0.67 119.45 56. A(C 0,C 1,C 11) 115.72 -0.007605 2.11 117.83 57. A(C 2,C 1,C 11) 125.48 0.009527 -2.81 122.67 58. A(C 3,C 2,H 15) 117.27 -0.003694 1.34 118.61 59. A(C 1,C 2,C 3) 120.67 0.000824 -0.25 120.42 60. A(C 1,C 2,H 15) 122.06 0.002873 -1.11 120.96 61. A(C 2,C 3,C 4) 121.18 0.000380 -0.05 121.13 62. A(C 4,C 3,H 16) 118.95 -0.000352 0.06 119.01 63. A(C 2,C 3,H 16) 119.88 -0.000028 -0.03 119.84 64. A(C 5,C 4,C 9) 119.00 0.000173 0.09 119.09 65. A(C 3,C 4,C 9) 122.54 0.000726 -0.42 122.12 66. A(C 3,C 4,C 5) 118.46 -0.000899 0.32 118.78 67. A(C 0,C 5,C 4) 118.84 -0.000120 -0.05 118.78 68. A(C 0,C 5,C 6) 121.76 -0.000022 0.55 122.30 69. A(C 4,C 5,C 6) 119.40 0.000138 -0.51 118.90 70. A(C 5,C 6,H 20) 119.14 0.000281 -0.55 118.59 71. A(C 7,C 6,H 20) 120.71 -0.000048 0.09 120.79 72. A(H 20,C 6,H 38) 59.58 0.000739 -0.03 59.54 73. A(C 7,C 6,H 38) 134.76 -0.000936 0.19 134.95 74. A(C 5,C 6,H 38) 78.53 -0.000017 -0.71 77.81 75. A(C 5,C 6,C 7) 120.15 -0.000229 0.46 120.61 76. A(C 6,C 7,H 19) 120.14 -0.000044 0.05 120.19 77. A(C 6,C 7,C 8) 120.54 0.000203 -0.19 120.34 78. A(C 8,C 7,H 19) 119.33 -0.000158 0.14 119.46 79. A(C 9,C 8,H 18) 120.07 0.000008 -0.01 120.06 80. A(C 7,C 8,C 9) 120.44 -0.000131 0.00 120.44 81. A(C 7,C 8,H 18) 119.49 0.000123 0.01 119.50 82. A(C 4,C 9,C 8) 120.45 -0.000150 0.15 120.60 83. A(C 4,C 9,H 17) 119.23 0.000400 -0.16 119.07 84. A(C 8,C 9,H 17) 120.32 -0.000251 -0.01 120.32 85. A(C 0,H 10,H 38) 99.77 -0.000805 -0.99 98.78 86. A(C 1,C 11,O 13) 118.26 0.006452 -1.89 116.37 87. A(C 1,C 11,O 12) 121.01 -0.006532 1.49 122.50 88. A(O 12,C 11,O 13) 120.73 0.000065 0.18 120.91 89. A(C 11,O 13,H 14) 112.40 0.003733 -0.94 111.46 90. A(H 38,H 20,O 39) 18.55 -0.000391 -0.03 18.52 91. A(C 6,H 20,O 39) 104.70 -0.000915 0.04 104.75 92. A(C 6,H 20,H 38) 99.35 -0.000725 0.14 99.49 93. A(C 26,C 21,C 35) 118.03 -0.005994 0.42 118.45 94. A(C 22,C 21,C 35) 122.64 0.007318 -0.41 122.23 95. A(C 22,C 21,C 26) 119.11 -0.001295 0.03 119.14 96. A(C 23,C 22,C 33) 118.33 -0.001512 -0.29 118.03 97. A(C 21,C 22,C 33) 121.47 0.003183 0.24 121.70 98. A(C 21,C 22,C 23) 120.20 -0.001678 0.03 120.23 99. A(C 24,C 23,C 31) 119.16 -0.003722 0.40 119.55 100. A(C 22,C 23,C 31) 120.46 0.003120 -0.57 119.89 101. A(C 22,C 23,C 24) 120.35 0.000605 0.11 120.47 102. A(C 25,C 24,H 37) 120.15 -0.000253 0.04 120.19 103. A(C 23,C 24,H 37) 120.17 -0.000449 0.10 120.28 104. A(C 23,C 24,C 25) 119.66 0.000700 -0.16 119.50 105. A(C 26,C 25,C 29) 120.60 -0.000077 -0.06 120.54 106. A(C 24,C 25,C 29) 118.92 -0.000142 0.04 118.96 107. A(C 24,C 25,C 26) 120.47 0.000217 0.00 120.48 108. A(C 25,C 26,C 27) 118.42 -0.000928 0.15 118.58 109. A(C 21,C 26,C 27) 121.37 -0.000530 -0.14 121.23 110. A(C 21,C 26,C 25) 120.18 0.001439 -0.03 120.15 111. L(C 26,C 27,N 28,C 21, 2) 173.68 -0.000168 0.22 173.90 112. L(C 26,C 27,N 28,C 21, 1) 183.53 0.000265 -0.82 182.71 113. L(C 25,C 29,N 30,C 24, 2) 182.61 0.000087 0.14 182.75 114. L(C 25,C 29,N 30,C 24, 1) 178.48 0.000042 0.37 178.84 115. L(C 23,C 31,N 32,C 24, 2) 173.99 0.000250 -0.35 173.64 116. L(C 23,C 31,N 32,C 24, 1) 178.83 -0.002621 0.41 179.24 117. L(C 22,C 33,N 36,C 21, 2) 182.27 0.000187 0.73 182.99 118. L(C 22,C 33,N 36,C 21, 1) 181.47 0.000782 1.71 183.19 119. A(O 34,C 35,O 39) 122.13 -0.001316 -0.35 121.78 120. A(C 21,C 35,O 39) 117.69 0.002743 0.10 117.79 121. A(C 21,C 35,O 34) 120.18 -0.001470 0.16 120.34 122. A(C 0,H 38,C 6) 51.51 -0.000091 0.35 51.86 123. A(C 0,H 38,H 10) 23.61 0.000206 0.51 24.12 124. A(C 0,H 38,H 20) 61.52 -0.000276 0.30 61.82 125. A(C 0,H 38,O 39) 158.39 0.000078 -0.38 158.01 126. A(C 6,H 38,H 10) 61.06 -0.000009 0.79 61.84 127. A(C 6,H 38,H 20) 21.08 -0.000014 -0.11 20.97 128. A(C 6,H 38,O 39) 108.26 0.000134 -0.71 107.55 129. A(H 10,H 38,H 20) 61.57 -0.000318 0.65 62.23 130. A(H 10,H 38,O 39) 160.88 -0.000197 -0.10 160.78 131. A(H 20,H 38,O 39) 102.48 0.000301 -0.64 101.85 132. A(H 20,O 39,H 38) 58.97 0.000091 0.66 59.63 133. A(H 20,O 39,C 35) 104.22 -0.001492 0.24 104.45 134. A(C 35,O 39,H 38) 114.03 0.001560 -0.62 113.41 135. D(C 2,C 1,C 0,C 5) 4.35 -0.000090 0.77 5.12 136. D(C 2,C 1,C 0,H 38) 118.83 -0.000021 -0.52 118.31 137. D(C 11,C 1,C 0,H 10) 3.55 -0.000355 1.00 4.55 138. D(C 2,C 1,C 0,H 10) -174.88 -0.000401 0.05 -174.83 139. D(C 11,C 1,C 0,C 5) -177.21 -0.000045 1.71 -175.50 140. D(C 3,C 2,C 1,C 0) -3.00 -0.000392 -0.27 -3.27 141. D(H 15,C 2,C 1,C 0) 176.36 -0.000077 -0.09 176.27 142. D(H 15,C 2,C 1,C 11) -1.90 0.000190 -0.90 -2.80 143. D(C 3,C 2,C 1,C 11) 178.73 -0.000125 -1.07 177.66 144. D(C 4,C 3,C 2,H 15) 179.90 0.000148 -0.61 179.30 145. D(H 16,C 3,C 2,C 1) 179.13 0.000333 0.19 179.32 146. D(H 16,C 3,C 2,H 15) -0.27 -0.000005 0.01 -0.26 147. D(C 4,C 3,C 2,C 1) -0.70 0.000486 -0.43 -1.13 148. D(C 5,C 4,C 3,C 2) 3.05 -0.000017 0.50 3.55 149. D(C 5,C 4,C 3,H 16) -176.78 0.000134 -0.12 -176.90 150. D(C 9,C 4,C 3,C 2) -176.93 0.000147 0.99 -175.94 151. D(C 9,C 4,C 3,H 16) 3.24 0.000298 0.37 3.61 152. D(C 6,C 5,C 0,H 10) -3.63 0.000450 -0.39 -4.02 153. D(C 0,C 5,C 4,C 9) 178.25 -0.000652 -0.43 177.83 154. D(C 6,C 5,C 4,C 3) 179.10 -0.000147 0.49 179.58 155. D(C 6,C 5,C 4,C 9) -0.92 -0.000305 0.01 -0.91 156. D(C 0,C 5,C 4,C 3) -1.73 -0.000494 0.05 -1.67 157. D(C 4,C 5,C 0,H 38) -132.69 0.001139 0.54 -132.15 158. D(C 4,C 5,C 0,H 10) 177.22 0.000804 0.09 177.30 159. D(C 6,C 5,C 0,C 1) 177.17 0.000140 -1.14 176.03 160. D(C 4,C 5,C 0,C 1) -1.99 0.000494 -0.66 -2.65 161. D(H 38,C 6,C 5,C 0) -41.82 -0.000843 0.19 -41.63 162. D(H 20,C 6,C 5,C 0) 3.38 -0.000046 -0.09 3.28 163. D(H 20,C 6,C 5,C 4) -177.47 -0.000405 -0.56 -178.03 164. D(C 7,C 6,C 5,C 4) 1.85 -0.000004 -0.16 1.69 165. D(C 7,C 6,C 5,C 0) -177.30 0.000354 0.31 -177.00 166. D(H 19,C 7,C 6,H 20) -1.70 0.000293 0.26 -1.44 167. D(H 19,C 7,C 6,C 5) 179.00 -0.000116 -0.15 178.84 168. D(C 8,C 7,C 6,H 38) -105.79 0.001287 0.63 -105.16 169. D(C 8,C 7,C 6,H 20) 178.12 0.000595 0.59 178.71 170. D(C 8,C 7,C 6,C 5) -1.19 0.000186 0.17 -1.01 171. D(H 18,C 8,C 7,H 19) -0.49 -0.000015 0.12 -0.37 172. D(H 18,C 8,C 7,C 6) 179.69 -0.000314 -0.21 179.48 173. D(C 9,C 8,C 7,H 19) 179.39 0.000245 0.28 179.67 174. D(C 9,C 8,C 7,C 6) -0.43 -0.000055 -0.05 -0.48 175. D(H 17,C 9,C 8,H 18) 0.79 -0.000161 -0.44 0.35 176. D(C 4,C 9,C 8,H 18) -178.76 -0.000000 0.05 -178.70 177. D(C 4,C 9,C 8,C 7) 1.36 -0.000261 -0.11 1.25 178. D(H 17,C 9,C 4,C 5) 179.78 0.000595 0.62 180.40 179. D(H 17,C 9,C 4,C 3) -0.24 0.000430 0.12 -0.12 180. D(H 17,C 9,C 8,C 7) -179.10 -0.000423 -0.60 -179.70 181. D(C 8,C 9,C 4,C 3) 179.31 0.000267 -0.37 178.95 182. D(C 8,C 9,C 4,C 5) -0.67 0.000433 0.13 -0.53 183. D(H 38,H 10,C 0,C 5) 66.73 -0.000266 0.10 66.83 184. D(H 38,H 10,C 0,C 1) -114.03 0.000056 0.82 -113.20 185. D(O 12,C 11,C 1,C 2) 162.55 0.000019 0.87 163.43 186. D(O 12,C 11,C 1,C 0) -15.76 0.000201 -0.01 -15.77 187. D(O 13,C 11,C 1,C 2) -16.83 0.001617 -1.66 -18.49 188. D(O 13,C 11,C 1,C 0) 164.86 0.001800 -2.54 162.32 189. D(H 14,O 13,C 11,O 12) 172.37 0.002000 -3.12 169.25 190. D(H 14,O 13,C 11,C 1) -8.25 0.000364 -0.35 -8.60 191. D(O 39,H 20,C 6,C 5) -71.91 -0.000066 0.57 -71.34 192. D(O 39,H 20,C 6,C 7) 108.77 -0.000468 0.17 108.94 193. D(O 39,H 20,C 6,H 38) -18.17 0.000416 -0.00 -18.17 194. D(H 38,H 20,C 6,C 7) 126.94 -0.000884 0.17 127.11 195. D(H 38,H 20,C 6,C 5) -53.74 -0.000483 0.57 -53.17 196. D(C 23,C 22,C 21,C 35) 174.02 -0.000314 0.45 174.47 197. D(C 23,C 22,C 21,C 26) -0.53 -0.000342 0.04 -0.49 198. D(C 33,C 22,C 21,C 35) -4.91 0.000198 -0.73 -5.64 199. D(C 33,C 22,C 21,C 26) -179.46 0.000171 -1.15 -180.61 200. D(C 31,C 23,C 22,C 33) -3.11 0.000068 0.30 -2.81 201. D(C 31,C 23,C 22,C 21) 177.93 0.000515 -0.78 177.14 202. D(C 24,C 23,C 22,C 33) 179.01 0.000044 1.34 180.35 203. D(C 24,C 23,C 22,C 21) 0.05 0.000490 0.26 0.31 204. D(H 37,C 24,C 23,C 31) 2.04 -0.000374 0.43 2.46 205. D(H 37,C 24,C 23,C 22) 179.94 -0.000207 -0.63 179.32 206. D(C 25,C 24,C 23,C 31) -176.78 -0.000278 0.91 -175.87 207. D(C 25,C 24,C 23,C 22) 1.13 -0.000111 -0.15 0.98 208. D(C 29,C 25,C 24,H 37) -1.28 -0.000496 -0.38 -1.67 209. D(C 29,C 25,C 24,C 23) 177.54 -0.000595 -0.86 176.67 210. D(C 26,C 25,C 24,H 37) 179.37 -0.000311 0.21 179.58 211. D(C 26,C 25,C 24,C 23) -1.81 -0.000410 -0.27 -2.08 212. D(C 27,C 26,C 25,C 29) 0.23 0.000041 0.81 1.04 213. D(C 27,C 26,C 25,C 24) 179.57 -0.000147 0.21 179.78 214. D(C 21,C 26,C 25,C 29) -178.01 0.000732 1.18 -176.83 215. D(C 21,C 26,C 25,C 24) 1.33 0.000544 0.58 1.90 216. D(C 27,C 26,C 21,C 35) 6.86 -0.000185 -0.44 6.43 217. D(C 27,C 26,C 21,C 22) -178.33 0.000557 -0.10 -178.43 218. D(C 25,C 26,C 21,C 35) -174.95 -0.000903 -0.79 -175.74 219. D(C 25,C 26,C 21,C 22) -0.14 -0.000160 -0.46 -0.60 220. D(O 39,C 35,C 21,C 26) -131.62 0.003962 -0.83 -132.45 221. D(O 39,C 35,C 21,C 22) 53.77 0.003702 -1.21 52.56 222. D(O 34,C 35,C 21,C 26) 47.61 0.000386 -0.28 47.34 223. D(O 34,C 35,C 21,C 22) -127.00 0.000126 -0.66 -127.66 224. D(C 0,H 38,H 20,O 39) 164.41 0.000065 -0.19 164.22 225. D(C 6,H 38,H 20,O 39) 108.55 -0.000410 -0.29 108.26 226. D(H 10,H 38,H 20,O 39) -168.68 0.000378 0.24 -168.44 227. D(H 10,H 38,H 20,C 6) 82.77 0.000788 0.53 83.30 228. D(C 6,H 38,H 10,C 0) -59.31 0.000068 0.41 -58.90 229. D(H 20,H 38,H 10,C 0) -83.37 0.000037 0.67 -82.70 230. D(O 39,H 38,H 10,C 0) -119.18 -0.000867 0.51 -118.67 231. D(H 10,H 38,C 6,C 5) 48.51 0.000656 0.15 48.65 232. D(H 20,H 38,C 6,C 7) -104.57 -0.000902 0.02 -104.55 233. D(H 20,H 38,C 6,C 5) 134.06 -0.000207 -0.01 134.05 234. D(O 39,H 38,C 6,H 20) 77.09 0.000503 0.00 77.09 235. D(O 39,H 38,C 6,C 7) -27.48 -0.000399 0.02 -27.46 236. D(H 10,H 38,C 6,C 7) 169.88 -0.000038 0.17 170.05 237. D(O 39,H 38,C 6,C 5) -148.85 0.000295 -0.01 -148.86 238. D(H 10,H 38,C 0,C 1) 102.54 -0.001520 0.99 103.53 239. D(H 20,H 38,C 0,H 10) 83.63 -0.000242 0.69 84.31 240. D(O 39,H 38,H 20,C 6) -108.55 0.000410 0.29 -108.26 241. D(H 20,H 38,C 0,C 5) -44.41 -0.000408 0.44 -43.97 242. D(H 20,H 38,C 0,C 1) -173.83 -0.001762 1.67 -172.16 243. D(O 39,H 38,C 0,H 10) 129.06 -0.000346 0.21 129.27 244. D(C 0,H 38,H 20,C 6) 55.86 0.000475 0.10 55.95 245. D(O 39,H 38,C 0,C 5) 1.02 -0.000512 -0.04 0.98 246. D(O 39,H 38,C 0,C 1) -128.40 -0.001866 1.20 -127.21 247. D(H 20,O 39,H 38,C 6) -21.04 -0.000056 0.16 -20.88 248. D(H 20,O 39,H 38,H 10) 31.80 0.000711 0.21 32.01 249. D(C 35,O 39,H 38,C 6) 71.57 -0.002776 0.92 72.49 250. D(C 35,O 39,H 38,H 10) 124.41 -0.002008 0.96 125.38 251. D(C 35,O 39,H 38,H 20) 92.61 -0.002720 0.75 93.37 252. D(H 20,O 39,C 35,O 34) -117.75 -0.000450 1.35 -116.40 253. D(H 20,O 39,C 35,C 21) 61.47 -0.004102 1.86 63.33 254. D(H 38,O 39,C 35,O 34) -179.76 -0.000075 0.70 -179.07 255. D(H 38,O 39,C 35,C 21) -0.55 -0.003726 1.21 0.66 256. D(C 35,O 39,H 38,C 0) 52.72 -0.002564 1.16 53.88 257. D(H 38,O 39,H 20,C 6) 75.27 0.000064 0.31 75.58 258. D(C 35,O 39,H 20,H 38) -109.75 -0.002645 0.71 -109.04 259. D(C 35,O 39,H 20,C 6) -34.48 -0.002581 1.02 -33.46 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.207 %) Internal coordinates : 0.000 s ( 0.398 %) B/P matrices and projection : 0.015 s (48.397 %) Hessian update/contruction : 0.002 s ( 6.742 %) Making the step : 0.012 s (38.051 %) Converting the step to Cartesian: 0.001 s ( 2.505 %) Storing new data : 0.000 s ( 0.161 %) Checking convergence : 0.000 s ( 0.237 %) Final printing : 0.001 s ( 3.295 %) Total time : 0.030 s Time for energy+gradient : 67.198 s Time for complete geometry iter : 67.600 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.079167 1.486847 2.061006 C -2.304972 0.870005 1.942546 C -2.370478 -0.548624 1.883314 C -1.221323 -1.296947 1.876797 C 0.058248 -0.678877 1.904486 C 0.132724 0.736927 2.016608 C 1.417366 1.360341 2.054479 C 2.558417 0.611543 1.949034 C 2.480581 -0.799836 1.822082 C 1.263934 -1.430099 1.813523 H -1.072612 2.586354 2.193073 C -3.539819 1.750005 1.898342 O -3.523988 2.895051 2.230294 O -4.680273 1.173848 1.413771 H -4.505432 0.315383 1.040617 H -3.331585 -1.065745 1.849325 H -1.282515 -2.386423 1.842506 H 1.206256 -2.515600 1.721613 H 3.396654 -1.381201 1.730895 H 3.533829 1.095289 1.959897 H 1.468957 2.441474 2.174165 C 0.390583 1.241541 -1.275698 C -0.982878 0.976439 -1.242343 C -1.449605 -0.348309 -1.305822 C -0.554412 -1.407143 -1.396272 C 0.814368 -1.149509 -1.402858 C 1.290538 0.170454 -1.362463 C 2.715588 0.389965 -1.366629 N 3.864082 0.505265 -1.319893 C 1.734322 -2.259669 -1.425051 N 2.453105 -3.162837 -1.414273 C -2.862062 -0.617677 -1.208913 N -3.982393 -0.846045 -1.067684 C -1.958803 2.036473 -1.141579 O 1.735611 2.955630 -2.178790 C 0.943528 2.655824 -1.335895 N -2.788002 2.840419 -1.035862 H -0.918478 -2.431418 -1.434490 H -0.109848 3.171929 0.210883 O 0.521148 3.539580 -0.423708 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.039330 2.809734 3.894736 1 C 6.0000 0 12.011 -4.355766 1.644072 3.670880 2 C 6.0000 0 12.011 -4.479555 -1.036750 3.558947 3 C 6.0000 0 12.011 -2.307967 -2.450875 3.546632 4 C 6.0000 0 12.011 0.110072 -1.282892 3.598957 5 C 6.0000 0 12.011 0.250811 1.392591 3.810838 6 C 6.0000 0 12.011 2.678433 2.570671 3.882403 7 C 6.0000 0 12.011 4.834708 1.155649 3.683141 8 C 6.0000 0 12.011 4.687618 -1.511470 3.443235 9 C 6.0000 0 12.011 2.388489 -2.702496 3.427062 10 H 1.0000 0 1.008 -2.026942 4.887500 4.144308 11 C 6.0000 0 12.011 -6.689289 3.307031 3.587347 12 O 8.0000 0 15.999 -6.659372 5.470853 4.214645 13 O 8.0000 0 15.999 -8.844434 2.218252 2.671639 14 H 1.0000 0 1.008 -8.514033 0.595988 1.966481 15 H 1.0000 0 1.008 -6.295783 -2.013967 3.494718 16 H 1.0000 0 1.008 -2.423602 -4.509687 3.481832 17 H 1.0000 0 1.008 2.279493 -4.753794 3.253378 18 H 1.0000 0 1.008 6.418747 -2.610091 3.270918 19 H 1.0000 0 1.008 6.677968 2.069797 3.703669 20 H 1.0000 0 1.008 2.775926 4.613717 4.108576 21 C 6.0000 0 12.011 0.738095 2.346172 -2.410720 22 C 6.0000 0 12.011 -1.857369 1.845202 -2.347688 23 C 6.0000 0 12.011 -2.739357 -0.658208 -2.467647 24 C 6.0000 0 12.011 -1.047687 -2.659114 -2.638571 25 C 6.0000 0 12.011 1.538933 -2.172257 -2.651018 26 C 6.0000 0 12.011 2.438762 0.322111 -2.574683 27 C 6.0000 0 12.011 5.131718 0.736927 -2.582555 28 N 7.0000 0 14.007 7.302057 0.954812 -2.494236 29 C 6.0000 0 12.011 3.277393 -4.270156 -2.692956 30 N 7.0000 0 14.007 4.635697 -5.976896 -2.672588 31 C 6.0000 0 12.011 -5.408513 -1.167240 -2.284514 32 N 7.0000 0 14.007 -7.525633 -1.598794 -2.017631 33 C 6.0000 0 12.011 -3.701602 3.848376 -2.157271 34 O 8.0000 0 15.999 3.279830 5.585332 -4.117317 35 C 6.0000 0 12.011 1.783010 5.018780 -2.524476 36 N 7.0000 0 14.007 -5.268560 5.367615 -1.957496 37 H 1.0000 0 1.008 -1.735671 -4.594714 -2.710794 38 H 1.0000 0 1.008 -0.207583 5.994077 0.398511 39 O 8.0000 0 15.999 0.984827 6.688837 -0.800692 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.377361468840 0.00000000 0.00000000 C 2 1 0 1.421375985346 119.44430076 0.00000000 C 3 2 1 1.371345066338 120.41168425 356.76810755 C 4 3 2 1.421294819164 121.13300198 358.85901022 C 5 4 3 1.422188678560 118.78952375 3.55384318 C 6 5 4 1.428419699615 118.92490074 179.55054797 C 7 6 5 1.368873853616 120.58969626 1.71122496 C 8 7 6 1.419212777639 120.34271785 358.97619233 C 9 8 7 1.370231884612 120.44332359 359.51451566 H 1 2 3 1.107429253015 117.39767454 185.20819324 C 2 1 3 1.516970999408 117.85026705 179.24198027 O 12 2 1 1.192296798558 122.56066546 344.26669489 O 12 2 1 1.366529244047 116.42980362 162.26138047 H 14 12 2 0.952247600761 111.45807402 351.30913529 H 3 2 1 1.091922586812 120.96637206 176.32910908 H 4 3 2 1.091731900939 119.85049489 179.30934695 H 10 9 8 1.090910090631 120.34193998 180.35235181 H 9 8 7 1.088802652022 119.49509280 179.49770165 H 8 7 6 1.088832149361 120.19480353 178.84987574 H 7 6 5 1.088960713587 118.60837597 182.03269100 C 6 5 4 3.340719501111 94.39993156 264.81092868 C 22 6 5 1.399208892825 82.65302605 76.64997362 C 23 22 6 1.405994719108 120.21775444 273.95351534 C 24 23 22 1.389489677509 120.46880092 0.28252484 C 25 24 23 1.392830948801 119.50435618 0.99451480 C 22 6 5 1.401668243430 89.72145596 317.20396775 C 27 22 6 1.441864071166 121.22605665 262.97045256 N 28 27 22 1.155212787635 176.08702295 136.52224472 C 26 25 24 1.441965083967 118.98849786 176.72228600 N 30 26 25 1.154329910220 178.18587726 308.47265514 C 24 23 22 1.441174506599 119.89505185 177.14387153 N 32 24 23 1.152058944274 176.73367950 262.50027098 C 23 22 6 1.444387909565 121.72536256 93.88757502 O 22 6 5 2.358554577790 122.08287199 216.11799927 C 35 22 6 1.194885310349 33.85118403 316.64127757 N 34 23 22 1.159774114937 176.53372658 201.76885608 H 25 24 23 1.087724471482 120.28030887 179.34495280 H 36 35 22 1.941259887172 148.76725934 179.14131721 O 39 36 35 0.967486089362 39.14948755 1.30432728 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.602835963522 0.00000000 0.00000000 C 2 1 0 2.686011345636 119.44430076 0.00000000 C 3 2 1 2.591466610483 120.41168425 356.76810755 C 4 3 2 2.685857963782 121.13300198 358.85901022 C 5 4 3 2.687547113243 118.78952375 3.55384318 C 6 5 4 2.699322036571 118.92490074 179.55054797 C 7 6 5 2.586796695219 120.58969626 1.71122496 C 8 7 6 2.681923475500 120.34271785 358.97619233 C 9 8 7 2.589363001883 120.44332359 359.51451566 H 1 2 3 2.092738000891 117.39767454 185.20819324 C 2 1 3 2.866659741983 117.85026705 179.24198027 O 12 2 1 2.253114419625 122.56066546 344.26669489 O 12 2 1 2.582366025242 116.42980362 162.26138047 H 14 12 2 1.799487177121 111.45807402 351.30913529 H 3 2 1 2.063434648517 120.96637206 176.32910908 H 4 3 2 2.063074304440 119.85049489 179.30934695 H 10 9 8 2.061521308024 120.34193998 180.35235181 H 9 8 7 2.057538826208 119.49509280 179.49770165 H 8 7 6 2.057594568101 120.19480353 178.84987574 H 7 6 5 2.057837519280 118.60837597 182.03269100 C 6 5 4 6.313044947351 94.39993156 264.81092868 C 22 6 5 2.644121611586 82.65302605 76.64997362 C 23 22 6 2.656944964853 120.21775444 273.95351534 C 24 23 22 2.625754956402 120.46880092 0.28252484 C 25 24 23 2.632069044083 119.50435618 0.99451480 C 22 6 5 2.648769110696 89.72145596 317.20396775 C 27 22 6 2.724728216844 121.22605665 262.97045256 N 28 27 22 2.183035795034 176.08702295 136.52224472 C 26 25 24 2.724919103375 118.98849786 176.72228600 N 30 26 25 2.181367398510 178.18587726 308.47265514 C 24 23 22 2.723425128662 119.89505185 177.14387153 N 32 24 23 2.177075894813 176.73367950 262.50027098 C 23 22 6 2.729497580225 121.72536256 93.88757502 O 22 6 5 4.457022223929 122.08287199 216.11799927 C 35 22 6 2.258005998005 33.85118403 316.64127757 N 34 23 22 2.191655454441 176.53372658 201.76885608 H 25 24 23 2.055501360266 120.28030887 179.34495280 H 36 35 22 3.668449541521 148.76725934 179.14131721 O 39 36 35 1.828283747272 39.14948755 1.30432728 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18240 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 47986 la=0 lb=0: 4876 shell pairs la=1 lb=0: 6567 shell pairs la=1 lb=1: 2236 shell pairs la=2 lb=0: 2479 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.09 MB left = 4066.91 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2837.200808092035 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.316e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209832 Total number of batches ... 3296 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26509 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59239 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129915 Total number of batches ... 1036 Average number of points per batch ... 125 Average number of grid points per atom ... 3248 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.3 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.2911298181670645 0.00e+00 1.20e-03 1.35e-02 5.79e-02 0.700 4.1 2 -1364.2960679894440545 -4.94e-03 1.03e-03 1.18e-02 4.63e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -1364.3000378613951398 -3.97e-03 9.02e-04 1.04e-02 3.58e-02 0.700 2.0 4 -1364.3030939612990551 -3.06e-03 2.35e-03 2.66e-02 2.61e-02 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3115908114377817 -8.50e-03 2.60e-04 1.78e-03 1.47e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -1364.3116325496139325 -4.17e-05 1.62e-04 1.10e-03 3.64e-04 4.2 7 -1364.3116458129634339 -1.33e-05 1.54e-04 1.12e-03 2.00e-04 3.2 8 -1364.3116484150896213 -2.60e-06 4.46e-05 3.53e-04 8.76e-05 3.1 9 -1364.3116494847154172 -1.07e-06 1.74e-05 1.15e-04 2.34e-05 2.8 10 -1364.3116495565482182 -7.18e-08 6.84e-06 5.00e-05 1.61e-05 3.7 11 -1364.3116495911290258 -3.46e-08 3.84e-06 3.79e-05 1.03e-05 2.6 12 -1364.3116495963431589 -5.21e-09 1.71e-06 1.07e-05 3.42e-06 2.4 13 -1364.3116495972744815 -9.31e-10 9.37e-07 5.62e-06 2.16e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.855 sec) Old exchange energy : -55.869321178 Eh New exchange energy : -55.869381106 Eh Exchange energy change after final integration : -0.000059928 Eh Total energy after final integration : -1364.311709526 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31170952631669 Eh -37124.80901 eV Components: Nuclear Repulsion : 2837.20080809203500 Eh 77204.15897 eV Electronic Energy : -4201.51245769013804 Eh -114328.96635 eV One Electron Energy: -7489.07035918596011 Eh -203787.96485 eV Two Electron Energy: 3287.55790149582162 Eh 89458.99851 eV Virial components: Potential Energy : -2721.64290055167385 Eh -74059.66844 eV Kinetic Energy : 1357.33119102535716 Eh 36934.85944 eV Virial Ratio : 2.00514282626607 DFT components: N(Alpha) : 100.999667637826 electrons N(Beta) : 100.999667637826 electrons N(Total) : 201.999335275651 electrons E(X) : -120.642076085779 Eh E(C) : -8.581890419493 Eh E(XC) : -129.223966505272 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.3132e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.6176e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 9.3686e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.4729e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 2.1617e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 5.3041e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 45 sec Finished LeanSCF after 46.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6394, 0.9804, 0.2083) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.109886544 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.421596070726 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000102664 0.000653326 0.001305562 2 C : -0.000597223 0.000195810 0.001175891 3 C : -0.000564627 -0.000787293 0.001102951 4 C : -0.000480415 -0.001083834 0.001078549 5 C : 0.000039450 -0.000703100 0.001295866 6 C : 0.000218165 0.000378609 0.001386557 7 C : 0.000739614 0.000703411 0.001161448 8 C : 0.000951279 0.000267832 0.000931974 9 C : 0.000914032 -0.000428476 0.000965872 10 C : 0.000556336 -0.000954913 0.001092636 11 H : -0.000028726 0.000279496 0.000230941 12 C : -0.000869525 0.000512129 0.000594981 13 O : -0.000414848 0.000611782 0.000463704 14 O : -0.000930535 0.000087586 0.000277013 15 H : -0.000299788 0.000092644 0.000059483 16 H : -0.000185013 -0.000242294 0.000171038 17 H : -0.000118287 -0.000299376 0.000141833 18 H : 0.000095484 -0.000292859 0.000176024 19 H : 0.000228507 -0.000126795 0.000113707 20 H : 0.000216420 0.000106081 0.000108861 21 H : 0.000172664 0.000230758 0.000188905 22 C : 0.000189348 0.000623484 -0.001181379 23 C : -0.000423181 0.000302628 -0.001324905 24 C : -0.000520555 -0.000477794 -0.001284054 25 C : -0.000292291 -0.000898342 -0.001076128 26 C : 0.000134969 -0.000738329 -0.001111747 27 C : 0.000494934 -0.000080215 -0.001220587 28 C : 0.001175014 0.000146148 -0.000791491 29 N : 0.001202227 0.000160174 -0.000413036 30 C : 0.000387798 -0.001054531 -0.000657482 31 N : 0.000444014 -0.000938304 -0.000280671 32 C : -0.000914621 -0.000658724 -0.000967350 33 N : -0.001014081 -0.000652781 -0.000638322 34 C : -0.000692296 0.000930984 -0.001021542 35 O : 0.000281169 0.000750308 -0.000522931 36 C : 0.000351663 0.001094067 -0.000504206 37 N : -0.000639556 0.001037267 -0.000796269 38 H : -0.000093573 -0.000291266 -0.000144737 39 H : 0.000159166 0.000451411 -0.000113005 40 O : 0.000229552 0.001093289 0.000026045 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0075016015 RMS gradient ... 0.0006847994 MAX gradient ... 0.0013865570 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000651271 -0.006973482 -0.000309440 2 C : 0.001828058 0.000557713 0.000561135 3 C : -0.000545903 0.001397425 0.000061013 4 C : 0.001478844 0.000562992 0.000545388 5 C : 0.000454269 -0.000931753 0.000263273 6 C : 0.002142255 -0.002557356 0.000241056 7 C : 0.004363989 0.000283898 -0.000086107 8 C : -0.000380980 -0.000070119 0.000137620 9 C : 0.000188258 0.000359575 0.000304520 10 C : 0.000169384 0.000147365 0.000602342 11 H : -0.001280262 0.009889134 0.001383391 12 C : 0.006772966 0.017915964 0.009299533 13 O : 0.000092829 -0.010608775 -0.005022461 14 O : -0.008454559 -0.021745851 -0.013631385 15 H : -0.002460787 0.015381511 0.008348532 16 H : -0.001376450 -0.001343895 -0.001183451 17 H : -0.000320559 -0.001120448 -0.000160024 18 H : -0.000069294 -0.000526285 -0.000612923 19 H : -0.000095709 0.000047222 -0.000016077 20 H : 0.000144037 -0.000002353 -0.000066654 21 H : -0.001167784 -0.000760294 0.000364695 22 C : 0.000469593 -0.000029949 -0.000174370 23 C : 0.000563206 -0.000475058 -0.000861446 24 C : -0.000645910 0.000174669 -0.000701792 25 C : -0.000072725 -0.000417401 -0.000669042 26 C : 0.000305554 0.000263276 -0.000177990 27 C : 0.000533780 -0.000804247 -0.000205062 28 C : -0.002783988 -0.000685184 -0.001059458 29 N : 0.002825165 0.000534537 0.000526884 30 C : 0.000484679 -0.001071301 0.000176206 31 N : -0.000272769 0.000701224 0.000111930 32 C : -0.006910162 -0.000622261 0.001571649 33 N : 0.006490311 0.000784918 -0.001127768 34 C : 0.007032085 -0.006216619 -0.000970395 35 O : -0.002230761 0.000570759 0.001711943 36 C : 0.000845126 -0.000810469 -0.000695255 37 N : -0.009402203 0.007025012 0.001825128 38 H : -0.000190338 -0.000545694 -0.000019054 39 H : 0.002351181 0.003085832 -0.000534609 40 O : -0.000223158 -0.001364231 0.000248524 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : -0.0000283328 0.0001697172 -0.0002356650 Norm of the Cartesian gradient ... 0.0470248724 RMS gradient ... 0.0042927639 MAX gradient ... 0.0217458511 ------- TIMINGS ------- Total SCF gradient time .... 16.799 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.945 sec ( 5.6%) COSX gradient .... 14.255 sec ( 84.9%) XC gradient .... 1.428 sec ( 8.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.5 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.421596071 Eh Current gradient norm .... 0.047024872 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.138 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.894637441 Lowest eigenvalues of augmented Hessian: -0.006578222 -0.000736775 0.000010484 0.000265331 0.001150991 Length of the computed step .... 0.499412194 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001772 iter: 5 x= -0.036226 g= 3.522005 f(x)= 0.046993 iter: 10 x= -0.062022 g= 0.379147 f(x)= 0.000000 The output lambda is .... -0.062022 (12 iterations) The final length of the internal step .... 0.138271605 Converting the step to Cartesian space: Initial RMS(Int)= 0.0085917795 Transforming coordinates: Iter 0: RMS(Cart)= 0.0168136245 RMS(Int)= 0.0085839722 Iter 5: RMS(Cart)= 0.0000113269 RMS(Int)= 0.0000060401 Iter 10: RMS(Cart)= 0.0000003665 RMS(Int)= 0.0000001945 done Storing new coordinates .... done The predicted energy change is .... -0.002192953 Previously predicted energy change .... -0.002718772 Actually observed energy change .... -0.000242311 Ratio of predicted to observed change .... 0.089124998 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002423106 0.0000050000 NO RMS gradient 0.0020890454 0.0001000000 NO MAX gradient 0.0175881360 0.0003000000 NO RMS step 0.0085917795 0.0020000000 NO MAX step 0.0910862495 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0482 Max(Angles) 0.85 Max(Dihed) 2.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3774 0.002310 -0.0015 1.3759 2. B(C 2,C 1) 1.4214 0.001149 0.0008 1.4222 3. B(C 3,C 2) 1.3713 0.001898 -0.0009 1.3705 4. B(C 4,C 3) 1.4213 0.000074 0.0007 1.4220 5. B(C 5,C 4) 1.4222 0.000420 0.0006 1.4228 6. B(C 5,C 0) 1.4258 0.003243 -0.0004 1.4254 7. B(C 6,C 5) 1.4284 0.001169 0.0001 1.4285 8. B(C 7,C 6) 1.3689 -0.000183 0.0000 1.3689 9. B(C 8,C 7) 1.4192 -0.000212 0.0006 1.4198 10. B(C 9,C 8) 1.3702 0.000077 0.0004 1.3706 11. B(C 9,C 4) 1.4235 0.000293 -0.0001 1.4233 12. B(H 10,C 0) 1.1074 0.006289 -0.0013 1.1062 13. B(C 11,C 1) 1.5170 0.003872 -0.0013 1.5157 14. B(O 12,C 11) 1.1923 -0.011587 0.0060 1.1983 15. B(O 13,C 11) 1.3665 0.013669 -0.0482 1.3183 16. B(H 14,O 13) 0.9522 -0.017588 0.0367 0.9889 17. B(H 15,C 2) 1.0919 0.001891 -0.0006 1.0913 18. B(H 16,C 3) 1.0917 0.001142 0.0002 1.0919 19. B(H 17,C 9) 1.0909 0.000573 -0.0002 1.0907 20. B(H 18,C 8) 1.0888 -0.000105 -0.0002 1.0886 21. B(H 19,C 7) 1.0888 0.000127 0.0001 1.0890 22. B(H 20,C 6) 1.0890 -0.000279 0.0004 1.0894 23. B(C 22,C 21) 1.3992 0.002795 -0.0001 1.3992 24. B(C 23,C 22) 1.4060 0.000742 0.0013 1.4073 25. B(C 24,C 23) 1.3895 0.000588 0.0009 1.3904 26. B(C 25,C 24) 1.3928 0.000328 0.0009 1.3937 27. B(C 26,C 25) 1.4038 0.000339 0.0009 1.4047 28. B(C 26,C 21) 1.4017 0.001474 0.0006 1.4022 29. B(C 27,C 26) 1.4419 0.000012 0.0001 1.4420 30. B(N 28,C 27) 1.1552 0.002884 -0.0031 1.1521 31. B(C 29,C 25) 1.4420 0.000359 0.0008 1.4427 32. B(C 29,H 17) 3.2009 0.000960 0.0006 3.2016 33. B(N 30,C 29) 1.1543 -0.000717 0.0011 1.1554 34. B(C 31,C 23) 1.4412 0.000412 0.0006 1.4418 35. B(N 32,H 15) 2.9968 0.000033 0.0015 2.9983 36. B(N 32,C 31) 1.1521 -0.006609 0.0030 1.1550 37. B(C 33,C 22) 1.4444 0.002245 -0.0005 1.4439 38. B(C 35,O 34) 1.1949 -0.002544 -0.0028 1.1921 39. B(C 35,C 21) 1.5197 0.001953 -0.0008 1.5190 40. B(N 36,C 33) 1.1598 0.011758 -0.0042 1.1556 41. B(H 37,C 24) 1.0877 0.000578 0.0005 1.0882 42. B(H 38,C 0) 2.6837 0.000981 0.0008 2.6844 43. B(H 38,C 6) 3.0022 0.001983 0.0003 3.0025 44. B(H 38,H 10) 2.2801 -0.000501 -0.0001 2.2800 45. B(H 38,H 20) 2.6231 0.001642 -0.0003 2.6228 46. B(O 39,H 20) 2.9754 -0.001133 -0.0012 2.9742 47. B(O 39,H 38) 0.9675 -0.002627 0.0007 0.9682 48. B(O 39,C 35) 1.3385 -0.000019 -0.0013 1.3371 49. A(C 1,C 0,H 38) 122.91 -0.000585 0.38 123.29 50. A(C 5,C 0,H 10) 121.39 -0.000252 -0.09 121.30 51. A(C 5,C 0,H 38) 90.10 0.000057 -0.02 90.08 52. A(C 1,C 0,H 10) 117.40 0.000144 0.15 117.55 53. A(H 10,C 0,H 38) 57.09 -0.000208 -0.05 57.04 54. A(C 1,C 0,C 5) 121.21 0.000108 -0.05 121.16 55. A(C 0,C 1,C 2) 119.44 -0.001406 0.12 119.56 56. A(C 0,C 1,C 11) 117.85 0.004557 -0.32 117.53 57. A(C 2,C 1,C 11) 122.70 -0.003136 0.20 122.90 58. A(C 3,C 2,H 15) 118.62 -0.000925 0.02 118.65 59. A(C 1,C 2,C 3) 120.41 0.000714 -0.00 120.41 60. A(C 1,C 2,H 15) 120.97 0.000218 -0.02 120.94 61. A(C 2,C 3,C 4) 121.13 0.000673 -0.09 121.04 62. A(C 4,C 3,H 16) 119.02 -0.000074 0.02 119.04 63. A(C 2,C 3,H 16) 119.85 -0.000605 0.08 119.93 64. A(C 5,C 4,C 9) 119.08 0.000007 0.01 119.09 65. A(C 3,C 4,C 9) 122.13 0.000504 -0.07 122.06 66. A(C 3,C 4,C 5) 118.79 -0.000514 0.06 118.85 67. A(C 0,C 5,C 4) 118.79 0.000371 -0.00 118.78 68. A(C 0,C 5,C 6) 122.28 -0.000417 0.04 122.32 69. A(C 4,C 5,C 6) 118.92 0.000033 -0.04 118.89 70. A(C 5,C 6,H 20) 118.61 0.000359 -0.02 118.59 71. A(C 7,C 6,H 20) 120.80 0.000132 -0.03 120.77 72. A(H 20,C 6,H 38) 59.50 -0.000126 -0.03 59.47 73. A(C 7,C 6,H 38) 134.98 0.000058 0.12 135.10 74. A(C 5,C 6,H 38) 77.85 0.000177 -0.02 77.84 75. A(C 5,C 6,C 7) 120.59 -0.000490 0.05 120.64 76. A(C 6,C 7,H 19) 120.19 -0.000124 -0.00 120.19 77. A(C 6,C 7,C 8) 120.34 0.000393 -0.03 120.31 78. A(C 8,C 7,H 19) 119.46 -0.000270 0.04 119.50 79. A(C 9,C 8,H 18) 120.06 -0.000149 0.01 120.07 80. A(C 7,C 8,C 9) 120.44 0.000275 -0.01 120.44 81. A(C 7,C 8,H 18) 119.50 -0.000126 -0.00 119.49 82. A(C 4,C 9,C 8) 120.59 -0.000212 0.01 120.61 83. A(C 4,C 9,H 17) 119.06 0.000273 -0.04 119.02 84. A(C 8,C 9,H 17) 120.34 -0.000070 0.03 120.37 85. A(C 0,H 10,H 38) 98.85 -0.001126 0.09 98.94 86. A(C 1,C 11,O 13) 116.43 -0.002883 0.24 116.67 87. A(C 1,C 11,O 12) 122.56 0.001612 0.67 123.23 88. A(O 12,C 11,O 13) 120.98 0.001217 -0.85 120.13 89. A(C 11,O 13,H 14) 111.46 -0.001849 0.11 111.57 90. A(H 38,H 20,O 39) 18.56 -0.000354 0.03 18.59 91. A(C 6,H 20,O 39) 104.79 -0.000041 0.06 104.86 92. A(C 6,H 20,H 38) 99.54 0.000334 0.03 99.56 93. A(C 26,C 21,C 35) 118.36 -0.000702 -0.12 118.25 94. A(C 22,C 21,C 35) 122.30 0.001614 0.06 122.37 95. A(C 22,C 21,C 26) 119.14 -0.000903 0.06 119.20 96. A(C 23,C 22,C 33) 118.06 -0.003074 0.30 118.36 97. A(C 21,C 22,C 33) 121.73 0.003385 -0.25 121.48 98. A(C 21,C 22,C 23) 120.22 -0.000312 -0.05 120.17 99. A(C 24,C 23,C 31) 119.56 -0.000529 -0.11 119.46 100. A(C 22,C 23,C 31) 119.90 -0.000045 0.10 119.99 101. A(C 22,C 23,C 24) 120.47 0.000548 0.01 120.48 102. A(C 25,C 24,H 37) 120.19 0.000048 -0.01 120.19 103. A(C 23,C 24,H 37) 120.28 0.000044 -0.01 120.27 104. A(C 23,C 24,C 25) 119.50 -0.000105 0.02 119.52 105. A(C 26,C 25,C 29) 120.53 -0.000061 -0.02 120.51 106. A(C 24,C 25,C 29) 118.99 -0.000176 0.07 119.06 107. A(C 24,C 25,C 26) 120.47 0.000227 -0.05 120.42 108. A(C 25,C 26,C 27) 118.58 -0.000188 0.03 118.61 109. A(C 21,C 26,C 27) 121.23 -0.000352 -0.04 121.19 110. A(C 21,C 26,C 25) 120.17 0.000527 0.01 120.18 111. L(C 26,C 27,N 28,C 21, 2) 173.90 -0.000176 0.16 174.06 112. L(C 26,C 27,N 28,C 21, 1) 182.71 -0.000689 -0.12 182.59 113. L(C 25,C 29,N 30,C 24, 2) 182.75 0.000072 -0.02 182.73 114. L(C 25,C 29,N 30,C 24, 1) 178.84 0.000481 0.07 178.91 115. L(C 23,C 31,N 32,C 24, 2) 173.64 0.000176 -0.29 173.35 116. L(C 23,C 31,N 32,C 24, 1) 179.24 -0.001121 -0.21 179.03 117. L(C 22,C 33,N 36,C 21, 2) 182.99 0.000402 -0.08 182.91 118. L(C 22,C 33,N 36,C 21, 1) 183.19 0.003175 -0.82 182.36 119. A(O 34,C 35,O 39) 121.62 -0.002315 0.02 121.64 120. A(C 21,C 35,O 39) 118.21 0.002202 -0.04 118.17 121. A(C 21,C 35,O 34) 120.17 0.000115 0.02 120.20 122. A(C 0,H 38,C 6) 51.79 0.000403 -0.01 51.78 123. A(C 0,H 38,H 10) 24.06 0.001334 -0.04 24.02 124. A(C 0,H 38,H 20) 61.74 0.000347 -0.00 61.74 125. A(C 0,H 38,O 39) 157.88 -0.000956 -0.01 157.87 126. A(C 6,H 38,H 10) 61.70 0.001010 -0.05 61.65 127. A(C 6,H 38,H 20) 20.96 -0.000207 0.00 20.96 128. A(C 6,H 38,O 39) 107.48 -0.001158 -0.04 107.43 129. A(H 10,H 38,H 20) 62.09 0.000570 -0.04 62.06 130. A(H 10,H 38,O 39) 160.60 -0.000552 -0.13 160.47 131. A(H 20,H 38,O 39) 101.78 -0.000863 -0.09 101.70 132. A(H 20,O 39,H 38) 59.66 0.001218 0.06 59.71 133. A(H 20,O 39,C 35) 104.53 -0.000100 -0.22 104.31 134. A(C 35,O 39,H 38) 113.70 -0.000977 -0.13 113.57 135. D(C 2,C 1,C 0,C 5) 5.14 0.000543 -0.25 4.88 136. D(C 2,C 1,C 0,H 38) 118.38 0.000185 0.01 118.40 137. D(C 11,C 1,C 0,H 10) 4.45 0.001124 -0.63 3.82 138. D(C 2,C 1,C 0,H 10) -174.79 -0.000168 0.13 -174.66 139. D(C 11,C 1,C 0,C 5) -175.62 0.001834 -1.01 -176.63 140. D(C 3,C 2,C 1,C 0) -3.23 -0.000255 0.05 -3.18 141. D(H 15,C 2,C 1,C 0) 176.33 0.000833 -0.15 176.18 142. D(H 15,C 2,C 1,C 11) -2.87 -0.000586 0.62 -2.26 143. D(C 3,C 2,C 1,C 11) 177.56 -0.001674 0.82 178.39 144. D(C 4,C 3,C 2,H 15) 179.29 -0.001323 0.37 179.66 145. D(H 16,C 3,C 2,C 1) 179.31 0.000568 -0.08 179.23 146. D(H 16,C 3,C 2,H 15) -0.26 -0.000499 0.12 -0.14 147. D(C 4,C 3,C 2,C 1) -1.14 -0.000255 0.17 -0.97 148. D(C 5,C 4,C 3,C 2) 3.55 0.000462 -0.19 3.36 149. D(C 5,C 4,C 3,H 16) -176.89 -0.000357 0.06 -176.83 150. D(C 9,C 4,C 3,C 2) -175.96 0.001027 -0.36 -176.32 151. D(C 9,C 4,C 3,H 16) 3.59 0.000208 -0.11 3.48 152. D(C 6,C 5,C 0,H 10) -4.01 -0.000330 0.05 -3.96 153. D(C 0,C 5,C 4,C 9) 177.87 -0.000677 0.15 178.02 154. D(C 6,C 5,C 4,C 3) 179.55 0.000515 -0.22 179.33 155. D(C 6,C 5,C 4,C 9) -0.92 -0.000031 -0.06 -0.98 156. D(C 0,C 5,C 4,C 3) -1.66 -0.000131 -0.01 -1.67 157. D(C 4,C 5,C 0,H 38) -132.21 0.000239 -0.21 -132.41 158. D(C 4,C 5,C 0,H 10) 177.24 0.000332 -0.17 177.07 159. D(C 6,C 5,C 0,C 1) 176.06 -0.001069 0.46 176.52 160. D(C 4,C 5,C 0,C 1) -2.68 -0.000407 0.23 -2.45 161. D(H 38,C 6,C 5,C 0) -41.58 0.000529 -0.02 -41.60 162. D(H 20,C 6,C 5,C 0) 3.29 0.000217 -0.06 3.23 163. D(H 20,C 6,C 5,C 4) -177.97 -0.000442 0.16 -177.80 164. D(C 7,C 6,C 5,C 4) 1.71 -0.000167 0.05 1.76 165. D(C 7,C 6,C 5,C 0) -177.03 0.000492 -0.18 -177.21 166. D(H 19,C 7,C 6,H 20) -1.48 0.000193 -0.06 -1.54 167. D(H 19,C 7,C 6,C 5) 178.85 -0.000089 0.06 178.91 168. D(C 8,C 7,C 6,H 38) -105.21 0.000373 -0.14 -105.35 169. D(C 8,C 7,C 6,H 20) 178.65 0.000420 -0.12 178.53 170. D(C 8,C 7,C 6,C 5) -1.02 0.000138 0.00 -1.02 171. D(H 18,C 8,C 7,H 19) -0.38 -0.000101 -0.00 -0.38 172. D(H 18,C 8,C 7,C 6) 179.50 -0.000327 0.05 179.55 173. D(C 9,C 8,C 7,H 19) 179.64 0.000314 -0.09 179.55 174. D(C 9,C 8,C 7,C 6) -0.49 0.000088 -0.04 -0.52 175. D(H 17,C 9,C 8,H 18) 0.37 -0.000520 0.05 0.42 176. D(C 4,C 9,C 8,H 18) -178.71 0.000136 -0.07 -178.78 177. D(C 4,C 9,C 8,C 7) 1.27 -0.000282 0.02 1.29 178. D(H 17,C 9,C 4,C 5) -179.64 0.000906 -0.09 -179.73 179. D(H 17,C 9,C 4,C 3) -0.13 0.000337 0.08 -0.05 180. D(H 17,C 9,C 8,C 7) -179.65 -0.000938 0.14 -179.51 181. D(C 8,C 9,C 4,C 3) 178.96 -0.000314 0.20 179.16 182. D(C 8,C 9,C 4,C 5) -0.55 0.000255 0.03 -0.52 183. D(H 38,H 10,C 0,C 5) 66.90 0.000134 0.01 66.90 184. D(H 38,H 10,C 0,C 1) -113.18 0.000846 -0.38 -113.56 185. D(O 12,C 11,C 1,C 2) 163.48 0.002626 -0.63 162.86 186. D(O 12,C 11,C 1,C 0) -15.73 0.001273 0.14 -15.59 187. D(O 13,C 11,C 1,C 2) -18.52 0.000894 0.34 -18.18 188. D(O 13,C 11,C 1,C 0) 162.26 -0.000459 1.11 163.37 189. D(H 14,O 13,C 11,O 12) 169.34 0.000302 -1.59 167.75 190. D(H 14,O 13,C 11,C 1) -8.69 0.001994 -2.62 -11.31 191. D(O 39,H 20,C 6,C 5) -71.39 0.000523 0.01 -71.38 192. D(O 39,H 20,C 6,C 7) 108.93 0.000250 0.13 109.05 193. D(O 39,H 20,C 6,H 38) -18.22 0.000256 -0.02 -18.24 194. D(H 38,H 20,C 6,C 7) 127.15 -0.000006 0.15 127.30 195. D(H 38,H 20,C 6,C 5) -53.17 0.000267 0.03 -53.14 196. D(C 23,C 22,C 21,C 35) 174.38 -0.000118 0.05 174.43 197. D(C 23,C 22,C 21,C 26) -0.49 -0.000205 -0.03 -0.52 198. D(C 33,C 22,C 21,C 35) -5.68 -0.000834 -0.01 -5.69 199. D(C 33,C 22,C 21,C 26) 179.44 -0.000921 -0.08 179.36 200. D(C 31,C 23,C 22,C 33) -2.79 0.000423 -0.03 -2.83 201. D(C 31,C 23,C 22,C 21) 177.14 -0.000263 -0.09 177.05 202. D(C 24,C 23,C 22,C 33) -179.65 0.000984 0.05 -179.60 203. D(C 24,C 23,C 22,C 21) 0.28 0.000298 -0.01 0.28 204. D(H 37,C 24,C 23,C 31) 2.47 0.000065 0.07 2.54 205. D(H 37,C 24,C 23,C 22) 179.34 -0.000479 -0.01 179.34 206. D(C 25,C 24,C 23,C 31) -175.88 0.000589 0.09 -175.79 207. D(C 25,C 24,C 23,C 22) 0.99 0.000045 0.01 1.00 208. D(C 29,C 25,C 24,H 37) -1.63 -0.000454 0.04 -1.59 209. D(C 29,C 25,C 24,C 23) 176.72 -0.000977 0.02 176.74 210. D(C 26,C 25,C 24,H 37) 179.59 0.000043 0.04 179.62 211. D(C 26,C 25,C 24,C 23) -2.06 -0.000481 0.02 -2.04 212. D(C 27,C 26,C 25,C 29) 1.04 0.000645 -0.03 1.01 213. D(C 27,C 26,C 25,C 24) 179.80 0.000140 -0.03 179.77 214. D(C 21,C 26,C 25,C 29) -176.90 0.001084 -0.05 -176.96 215. D(C 21,C 26,C 25,C 24) 1.86 0.000578 -0.05 1.81 216. D(C 27,C 26,C 21,C 35) 6.47 0.000020 -0.05 6.42 217. D(C 27,C 26,C 21,C 22) -178.45 0.000224 0.03 -178.43 218. D(C 25,C 26,C 21,C 35) -175.65 -0.000426 -0.02 -175.67 219. D(C 25,C 26,C 21,C 22) -0.57 -0.000222 0.06 -0.51 220. D(O 39,C 35,C 21,C 26) -132.59 -0.000177 -0.20 -132.79 221. D(O 39,C 35,C 21,C 22) 52.49 -0.000252 -0.28 52.21 222. D(O 34,C 35,C 21,C 26) 47.25 0.000638 -0.14 47.11 223. D(O 34,C 35,C 21,C 22) -127.66 0.000563 -0.22 -127.88 224. D(C 0,H 38,H 20,O 39) 164.20 -0.000858 0.09 164.29 225. D(C 6,H 38,H 20,O 39) 108.25 -0.000875 0.11 108.35 226. D(H 10,H 38,H 20,O 39) -168.47 0.000541 0.05 -168.42 227. D(H 10,H 38,H 20,C 6) 83.29 0.001416 -0.06 83.23 228. D(C 6,H 38,H 10,C 0) -58.86 0.000316 -0.06 -58.92 229. D(H 20,H 38,H 10,C 0) -82.65 0.000721 -0.07 -82.72 230. D(O 39,H 38,H 10,C 0) -118.74 -0.000201 -0.03 -118.78 231. D(H 10,H 38,C 6,C 5) 48.66 0.001376 -0.03 48.63 232. D(H 20,H 38,C 6,C 7) -104.57 -0.000061 0.11 -104.46 233. D(H 20,H 38,C 6,C 5) 134.04 0.000449 0.01 134.05 234. D(O 39,H 38,C 6,H 20) 77.09 0.000453 -0.13 76.95 235. D(O 39,H 38,C 6,C 7) -27.49 0.000392 -0.02 -27.50 236. D(H 10,H 38,C 6,C 7) 170.05 0.000867 0.07 170.12 237. D(O 39,H 38,C 6,C 5) -148.87 0.000902 -0.13 -149.00 238. D(H 10,H 38,C 0,C 1) 103.53 0.000379 -0.03 103.50 239. D(H 20,H 38,C 0,H 10) 84.29 0.000227 -0.06 84.23 240. D(O 39,H 38,H 20,C 6) -108.25 0.000875 -0.11 -108.35 241. D(H 20,H 38,C 0,C 5) -43.97 0.000494 0.00 -43.97 242. D(H 20,H 38,C 0,C 1) -172.18 0.000606 -0.09 -172.27 243. D(O 39,H 38,C 0,H 10) 129.33 0.001091 -0.36 128.98 244. D(C 0,H 38,H 20,C 6) 55.96 0.000016 -0.02 55.94 245. D(O 39,H 38,C 0,C 5) 1.07 0.001359 -0.29 0.78 246. D(O 39,H 38,C 0,C 1) -127.13 0.001470 -0.39 -127.52 247. D(H 20,O 39,H 38,C 6) -20.86 0.000235 0.01 -20.85 248. D(H 20,O 39,H 38,H 10) 32.12 0.000871 -0.05 32.07 249. D(C 35,O 39,H 38,C 6) 72.60 0.001152 -0.14 72.46 250. D(C 35,O 39,H 38,H 10) 125.59 0.001788 -0.21 125.39 251. D(C 35,O 39,H 38,H 20) 93.47 0.000917 -0.16 93.31 252. D(H 20,O 39,C 35,O 34) -116.35 0.000455 0.04 -116.30 253. D(H 20,O 39,C 35,C 21) 63.50 0.001287 0.11 63.61 254. D(H 38,O 39,C 35,O 34) -179.21 -0.000776 0.06 -179.15 255. D(H 38,O 39,C 35,C 21) 0.64 0.000055 0.12 0.76 256. D(C 35,O 39,H 38,C 0) 53.92 0.000199 0.10 54.02 257. D(H 38,O 39,H 20,C 6) 75.63 0.000865 -0.09 75.54 258. D(C 35,O 39,H 20,H 38) -109.23 0.000996 0.04 -109.20 259. D(C 35,O 39,H 20,C 6) -33.60 0.001861 -0.05 -33.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.211 %) Internal coordinates : 0.000 s ( 0.419 %) B/P matrices and projection : 0.014 s (48.159 %) Hessian update/contruction : 0.002 s ( 7.035 %) Making the step : 0.012 s (38.602 %) Converting the step to Cartesian: 0.001 s ( 1.916 %) Storing new data : 0.000 s ( 0.134 %) Checking convergence : 0.000 s ( 0.167 %) Final printing : 0.001 s ( 3.350 %) Total time : 0.030 s Time for energy+gradient : 68.817 s Time for complete geometry iter : 69.264 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.087309 1.484361 2.047789 C -2.310707 0.864828 1.935533 C -2.375727 -0.554775 1.879476 C -1.226966 -1.302079 1.870982 C 0.051907 -0.681029 1.897176 C 0.125006 0.735719 2.005634 C 1.409605 1.359286 2.046644 C 2.551766 0.611396 1.946867 C 2.474910 -0.800828 1.822469 C 1.258205 -1.431679 1.811626 H -1.080275 2.582815 2.179564 C -3.543084 1.746915 1.912167 O -3.534436 2.896031 2.251696 O -4.656883 1.195378 1.472566 H -4.485682 0.318634 1.048374 H -3.336342 -1.071866 1.852967 H -1.286350 -2.391928 1.840507 H 1.200794 -2.517341 1.724038 H 3.391460 -1.381953 1.736631 H 3.526768 1.096150 1.961185 H 1.460366 2.440857 2.166163 C 0.392272 1.242683 -1.278886 C -0.981187 0.977650 -1.247057 C -1.447170 -0.348752 -1.309157 C -0.550546 -1.407748 -1.396668 C 0.819003 -1.149492 -1.401592 C 1.293871 0.171938 -1.362054 C 2.718644 0.393926 -1.363759 N 3.863522 0.513574 -1.316030 C 1.741106 -2.258903 -1.421067 N 2.462937 -3.161022 -1.408426 C -2.859565 -0.621734 -1.212239 N -3.981014 -0.857248 -1.067308 C -1.952240 2.041708 -1.148205 O 1.740767 2.952943 -2.177096 C 0.946363 2.655702 -1.339491 N -2.763256 2.858235 -1.043895 H -0.914232 -2.432762 -1.433602 H -0.114305 3.170808 0.199798 O 0.519197 3.540231 -0.432285 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.054716 2.805036 3.869761 1 C 6.0000 0 12.011 -4.366604 1.634287 3.657627 2 C 6.0000 0 12.011 -4.489473 -1.048372 3.551695 3 C 6.0000 0 12.011 -2.318629 -2.460573 3.535643 4 C 6.0000 0 12.011 0.098089 -1.286959 3.585143 5 C 6.0000 0 12.011 0.236227 1.390308 3.790100 6 C 6.0000 0 12.011 2.663767 2.568679 3.867597 7 C 6.0000 0 12.011 4.822140 1.155370 3.679045 8 C 6.0000 0 12.011 4.676902 -1.513345 3.443967 9 C 6.0000 0 12.011 2.377663 -2.705482 3.423478 10 H 1.0000 0 1.008 -2.041424 4.880814 4.118779 11 C 6.0000 0 12.011 -6.695459 3.301191 3.613472 12 O 8.0000 0 15.999 -6.679116 5.472705 4.255088 13 O 8.0000 0 15.999 -8.800233 2.258937 2.782746 14 H 1.0000 0 1.008 -8.476711 0.602131 1.981140 15 H 1.0000 0 1.008 -6.304773 -2.025534 3.501600 16 H 1.0000 0 1.008 -2.430849 -4.520089 3.478055 17 H 1.0000 0 1.008 2.269172 -4.757085 3.257959 18 H 1.0000 0 1.008 6.408930 -2.611513 3.281757 19 H 1.0000 0 1.008 6.664626 2.071423 3.706102 20 H 1.0000 0 1.008 2.759691 4.612552 4.093454 21 C 6.0000 0 12.011 0.741287 2.348330 -2.416745 22 C 6.0000 0 12.011 -1.854174 1.847490 -2.356597 23 C 6.0000 0 12.011 -2.734755 -0.659047 -2.473948 24 C 6.0000 0 12.011 -1.040381 -2.660258 -2.639320 25 C 6.0000 0 12.011 1.547691 -2.172225 -2.648625 26 C 6.0000 0 12.011 2.445062 0.324917 -2.573909 27 C 6.0000 0 12.011 5.137493 0.744412 -2.577132 28 N 7.0000 0 14.007 7.300998 0.970514 -2.486937 29 C 6.0000 0 12.011 3.290214 -4.268709 -2.685427 30 N 7.0000 0 14.007 4.654276 -5.973466 -2.661539 31 C 6.0000 0 12.011 -5.403794 -1.174906 -2.290800 32 N 7.0000 0 14.007 -7.523027 -1.619963 -2.016920 33 C 6.0000 0 12.011 -3.689199 3.858268 -2.169794 34 O 8.0000 0 15.999 3.289573 5.580254 -4.114115 35 C 6.0000 0 12.011 1.788366 5.018549 -2.531272 36 N 7.0000 0 14.007 -5.221798 5.401281 -1.972675 37 H 1.0000 0 1.008 -1.727648 -4.597253 -2.709116 38 H 1.0000 0 1.008 -0.216005 5.991959 0.377563 39 O 8.0000 0 15.999 0.981141 6.690067 -0.816901 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375909419418 0.00000000 0.00000000 C 2 1 0 1.422195663937 119.55882806 0.00000000 C 3 2 1 1.370470028554 120.41228908 356.81463733 C 4 3 2 1.421936340142 121.03833926 359.03479570 C 5 4 3 1.422773022753 118.85058079 3.36034046 C 6 5 4 1.428534872273 118.88477233 179.32788956 C 7 6 5 1.368878907135 120.64567267 1.75532402 C 8 7 6 1.419773410982 120.30922067 358.98239744 C 9 8 7 1.370570154955 120.43664148 359.47658886 H 1 2 3 1.106352622811 117.54389676 185.33881869 C 2 1 3 1.515709885860 117.52667273 178.49981802 O 12 2 1 1.198257696474 123.22032162 344.40063098 O 12 2 1 1.318328477040 116.65370374 163.38460728 H 14 12 2 0.988902475776 111.57284787 348.71073354 H 3 2 1 1.091269393298 120.94278518 176.16919461 H 4 3 2 1.091891152855 119.92432077 179.22996238 H 10 9 8 1.090700943487 120.36588295 180.49123800 H 9 8 7 1.088640688859 119.49202937 179.54996195 H 8 7 6 1.088953689000 120.19169248 178.90984457 H 7 6 5 1.089337962471 118.58411845 182.19182156 C 6 5 4 3.334144583716 94.61334579 264.64036494 C 22 6 5 1.399158809978 82.53616928 76.72909219 C 23 22 6 1.407245221992 120.17125556 274.08761187 C 24 23 22 1.390346689808 120.47444487 0.28157192 C 25 24 23 1.393694096840 119.52484441 1.00050691 C 22 6 5 1.402244662173 89.64833985 317.20116496 C 27 22 6 1.441963789102 121.18609131 262.81777440 N 28 27 22 1.152102062322 176.21726934 135.83735428 C 26 25 24 1.442722536755 119.05332545 176.73909031 N 30 26 25 1.155429620787 178.23947031 307.11396184 C 24 23 22 1.441794453310 119.99143383 177.05933151 N 32 24 23 1.155041645952 176.52297564 259.91200474 C 23 22 6 1.443930351445 121.47473788 93.96839696 O 22 6 5 2.355888085285 122.13071509 216.28092846 C 35 22 6 1.192062102878 33.86424770 316.43104020 N 34 23 22 1.155571308556 177.27917464 208.39848974 H 25 24 23 1.088248710170 120.26734268 179.33402460 H 36 35 22 1.939010115319 148.88129514 179.12921224 O 39 36 35 0.968156679508 39.20846522 1.43295232 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.600091987783 0.00000000 0.00000000 C 2 1 0 2.687560313691 119.55882806 0.00000000 C 3 2 1 2.589813028715 120.41228908 356.81463733 C 4 3 2 2.687070262740 121.03833926 359.03479570 C 5 4 3 2.688651363734 118.85058079 3.36034046 C 6 5 4 2.699539681353 118.88477233 179.32788956 C 7 6 5 2.586806244986 120.64567267 1.75532402 C 8 7 6 2.682982918979 120.30922067 358.98239744 C 9 8 7 2.590002240192 120.43664148 359.47658886 H 1 2 3 2.090703464658 117.54389676 185.33881869 C 2 1 3 2.864276582752 117.52667273 178.49981802 O 12 2 1 2.264378884199 123.22032162 344.40063098 O 12 2 1 2.491279776156 116.65370374 163.38460728 H 14 12 2 1.868754852373 111.57284787 348.71073354 H 3 2 1 2.062200291664 120.94278518 176.16919461 H 4 3 2 2.063375246947 119.92432077 179.22996238 H 10 9 8 2.061126077200 120.36588295 180.49123800 H 9 8 7 2.057232760187 119.49202937 179.54996195 H 8 7 6 2.057824244733 120.19169248 178.90984457 H 7 6 5 2.058550416354 118.58411845 182.19182156 C 6 5 4 6.300620154120 94.61334579 264.64036494 C 22 6 5 2.644026968721 82.53616928 76.72909219 C 23 22 6 2.659308072835 120.17125556 274.08761187 C 24 23 22 2.627374474941 120.47444487 0.28157192 C 25 24 23 2.633700157491 119.52484441 1.00050691 C 22 6 5 2.649858384259 89.64833985 317.20116496 C 27 22 6 2.724916656434 121.18609131 262.81777440 N 28 27 22 2.177157376115 176.21726934 135.83735428 C 26 25 24 2.726350481702 119.05332545 176.73909031 N 30 26 25 2.183445550309 178.23947031 307.11396184 C 24 23 22 2.724596658162 119.99143383 177.05933151 N 32 24 23 2.182712384122 176.52297564 259.91200474 C 23 22 6 2.728632920687 121.47473788 93.96839696 O 22 6 5 4.451983283358 122.13071509 216.28092846 C 35 22 6 2.252670909066 33.86424770 316.43104020 N 34 23 22 2.183713301388 177.27917464 208.39848974 H 25 24 23 2.056492027814 120.26734268 179.33402460 H 36 35 22 3.664198088856 148.88129514 179.12921224 O 39 36 35 1.829550978997 39.20846522 1.43295232 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18240 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 47996 la=0 lb=0: 4879 shell pairs la=1 lb=0: 6567 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2477 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.09 MB left = 4066.91 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2837.980891155389 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.320e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209831 Total number of batches ... 3299 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26504 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59237 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129920 Total number of batches ... 1035 Average number of points per batch ... 125 Average number of grid points per atom ... 3248 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3087807031733973 0.00e+00 5.54e-04 6.90e-03 1.34e-02 0.700 4.1 2 -1364.3094319641286347 -6.51e-04 4.67e-04 5.59e-03 1.07e-02 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3099451908046831 -5.13e-04 4.01e-04 3.97e-03 8.21e-03 0.700 1.8 4 -1364.3103368293050153 -3.92e-04 1.08e-03 1.01e-02 6.29e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3114218712726142 -1.09e-03 1.44e-04 1.83e-03 9.22e-04 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3114319583046381 -1.01e-05 7.96e-05 9.43e-04 1.40e-04 4.1 7 -1364.3114343137021933 -2.36e-06 8.00e-05 8.20e-04 7.38e-05 2.9 8 -1364.3114347186665327 -4.05e-07 2.69e-05 3.08e-04 6.13e-05 2.8 9 -1364.3114349938878149 -2.75e-07 8.37e-06 7.57e-05 1.24e-05 2.6 10 -1364.3114350054565875 -1.16e-08 3.10e-06 2.32e-05 7.51e-06 2.4 11 -1364.3114350128053047 -7.35e-09 1.85e-06 1.68e-05 2.95e-06 3.0 12 -1364.3114350138866939 -1.08e-09 8.56e-07 5.53e-06 2.94e-06 2.4 13 -1364.3114350145733624 -6.87e-10 3.86e-07 2.27e-06 6.28e-07 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.833 sec) Old exchange energy : -55.872289637 Eh New exchange energy : -55.872356616 Eh Exchange energy change after final integration : -0.000066979 Eh Total energy after final integration : -1364.311501994 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31150199400395 Eh -37124.80336 eV Components: Nuclear Repulsion : 2837.98089115538914 Eh 77225.38611 eV Electronic Energy : -4202.29232617026719 Eh -114350.18765 eV One Electron Energy: -7490.61957860739585 Eh -203830.12126 eV Two Electron Energy: 3288.32725243712912 Eh 89479.93361 eV Virial components: Potential Energy : -2721.70263979065157 Eh -74061.29403 eV Kinetic Energy : 1357.39113779664763 Eh 36936.49067 eV Virial Ratio : 2.00509828302591 DFT components: N(Alpha) : 100.999653692832 electrons N(Beta) : 100.999653692832 electrons N(Total) : 201.999307385665 electrons E(X) : -120.651164690929 Eh E(C) : -8.583235039507 Eh E(XC) : -129.234399730436 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.8667e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.2715e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 3.8615e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 9.2239e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 6.2780e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.0307e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 43.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6376, 0.9818, 0.2104) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.109929505 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.421431498725 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.5 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000098809 0.000654409 0.001305472 2 C : -0.000606096 0.000192614 0.001167292 3 C : -0.000567927 -0.000786800 0.001093915 4 C : -0.000479353 -0.001086678 0.001077944 5 C : 0.000037745 -0.000703837 0.001299554 6 C : 0.000216739 0.000381143 0.001391817 7 C : 0.000737748 0.000705436 0.001169148 8 C : 0.000950807 0.000268811 0.000938598 9 C : 0.000913261 -0.000427840 0.000971524 10 C : 0.000555057 -0.000954915 0.001096774 11 H : -0.000027908 0.000280696 0.000231899 12 C : -0.000869290 0.000510623 0.000589894 13 O : -0.000415096 0.000604194 0.000453866 14 O : -0.000898628 0.000079122 0.000263510 15 H : -0.000307188 0.000104568 0.000070091 16 H : -0.000185450 -0.000242359 0.000169096 17 H : -0.000118035 -0.000299585 0.000141650 18 H : 0.000095168 -0.000293008 0.000176521 19 H : 0.000228582 -0.000126611 0.000114714 20 H : 0.000216395 0.000106233 0.000110236 21 H : 0.000172609 0.000231400 0.000190603 22 C : 0.000189843 0.000622755 -0.001184781 23 C : -0.000430269 0.000303444 -0.001326733 24 C : -0.000524721 -0.000477798 -0.001288433 25 C : -0.000291553 -0.000900539 -0.001081488 26 C : 0.000137852 -0.000742110 -0.001115656 27 C : 0.000499959 -0.000081586 -0.001224304 28 C : 0.001177717 0.000147342 -0.000790939 29 N : 0.001205174 0.000159949 -0.000411310 30 C : 0.000391399 -0.001056030 -0.000658698 31 N : 0.000446244 -0.000937302 -0.000280559 32 C : -0.000922071 -0.000653213 -0.000966231 33 N : -0.001015354 -0.000639420 -0.000631330 34 C : -0.000699314 0.000931601 -0.001016353 35 O : 0.000283400 0.000750962 -0.000523426 36 C : 0.000354195 0.001093586 -0.000506546 37 N : -0.000650295 0.001027072 -0.000784572 38 H : -0.000093198 -0.000291536 -0.000145883 39 H : 0.000157969 0.000452041 -0.000113265 40 O : 0.000232693 0.001093165 0.000026391 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0075034768 RMS gradient ... 0.0006849706 MAX gradient ... 0.0013918173 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002337283 -0.005826478 -0.000591918 2 C : -0.000555410 -0.001560396 -0.000690195 3 C : -0.000227236 -0.000006701 -0.000069211 4 C : 0.000522995 0.000474359 0.000472727 5 C : 0.000503744 -0.001017039 0.000250771 6 C : 0.001489476 -0.001784185 0.000379182 7 C : 0.004502557 -0.000046996 -0.000066546 8 C : -0.000284306 0.000492026 0.000177050 9 C : 0.000395560 -0.000053594 0.000217079 10 C : -0.000082462 -0.000188481 0.000523012 11 H : -0.000801543 0.009212337 0.001255074 12 C : -0.015116352 -0.002042600 -0.003691297 13 O : -0.006661155 -0.008382217 -0.005730034 14 O : 0.016406682 0.029619198 0.016559297 15 H : 0.005301031 -0.015901980 -0.006365164 16 H : -0.000861561 -0.000904299 -0.001106942 17 H : -0.000311236 -0.001252569 -0.000134865 18 H : -0.000144277 -0.000379969 -0.000532041 19 H : -0.000182692 0.000119433 0.000016418 20 H : 0.000205656 0.000089440 -0.000049443 21 H : -0.001125415 -0.000533749 0.000449916 22 C : 0.000175509 0.001087006 -0.000198914 23 C : 0.000438037 0.000830548 -0.000740318 24 C : -0.000992428 -0.000148268 -0.000673184 25 C : -0.000212414 -0.000755283 -0.000680483 26 C : 0.000388166 -0.000237804 -0.000210501 27 C : 0.001164469 -0.000141703 -0.000134577 28 C : 0.004971819 0.000142346 -0.000678233 29 N : -0.004901698 -0.000169056 0.000186708 30 C : -0.000768389 0.000575936 0.000136279 31 N : 0.001459643 -0.001420998 0.000148341 32 C : -0.000471689 0.000587914 0.000519869 33 N : -0.000423729 -0.001074510 -0.000379805 34 C : -0.000010534 0.000661422 -0.000050244 35 O : -0.005814728 -0.000653727 0.005534287 36 C : 0.003704281 0.000426140 -0.003230524 37 N : -0.001665673 0.000343394 0.000840732 38 H : -0.000310621 -0.000897109 -0.000024199 39 H : 0.001921435 0.002443462 -0.000288952 40 O : 0.000711771 -0.001725250 -0.001349154 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : -0.0000212702 0.0001526171 -0.0001890842 Norm of the Cartesian gradient ... 0.0497432817 RMS gradient ... 0.0045409196 MAX gradient ... 0.0296191976 ------- TIMINGS ------- Total SCF gradient time .... 17.044 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.128 sec ( 0.7%) RI-J Coulomb gradient .... 0.940 sec ( 5.5%) COSX gradient .... 14.506 sec ( 85.1%) XC gradient .... 1.424 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.421431499 Eh Current gradient norm .... 0.049743282 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.892285317 Lowest eigenvalues of augmented Hessian: -0.009108484 -0.000764022 0.000016073 0.000268208 0.001148738 Length of the computed step .... 0.505972621 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001775 iter: 5 x= -0.061848 g= 2.065956 f(x)= 0.051736 iter: 10 x= -0.146449 g= 0.091296 f(x)= 0.000009 The output lambda is .... -0.146449 (13 iterations) The final length of the internal step .... 0.100000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0062136977 Transforming coordinates: Iter 0: RMS(Cart)= 0.0263679495 RMS(Int)= 0.0062439630 Iter 5: RMS(Cart)= 0.0000041472 RMS(Int)= 0.0000025049 Iter 10: RMS(Cart)= 0.0000001430 RMS(Int)= 0.0000000878 done Storing new coordinates .... done The predicted energy change is .... -0.002307042 Previously predicted energy change .... -0.002192953 Actually observed energy change .... 0.000164572 Ratio of predicted to observed change .... 0.075045838 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001645720 0.0000050000 NO RMS gradient 0.0025248315 0.0001000000 NO MAX gradient 0.0274755530 0.0003000000 NO RMS step 0.0062136977 0.0020000000 NO MAX step 0.0387309137 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0205 Max(Angles) 2.13 Max(Dihed) 1.35 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3759 0.000914 -0.0021 1.3738 2. B(C 2,C 1) 1.4222 0.001798 -0.0041 1.4181 3. B(C 3,C 2) 1.3705 0.001188 -0.0020 1.3684 4. B(C 4,C 3) 1.4219 0.000565 -0.0021 1.4199 5. B(C 5,C 4) 1.4228 0.000989 -0.0022 1.4205 6. B(C 5,C 0) 1.4255 0.002814 -0.0060 1.4195 7. B(C 6,C 5) 1.4285 0.001469 -0.0030 1.4255 8. B(C 7,C 6) 1.3689 -0.000279 -0.0003 1.3686 9. B(C 8,C 7) 1.4198 0.000387 -0.0012 1.4186 10. B(C 9,C 8) 1.3706 0.000498 -0.0013 1.3692 11. B(C 9,C 4) 1.4234 0.000296 -0.0010 1.4224 12. B(H 10,C 0) 1.1064 0.005833 -0.0104 1.0960 13. B(C 11,C 1) 1.5157 0.001960 -0.0056 1.5101 14. B(O 12,C 11) 1.1983 -0.009711 0.0103 1.2086 15. B(O 13,C 11) 1.3183 -0.027476 0.0205 1.3388 16. B(H 14,O 13) 0.9889 0.017748 -0.0132 0.9757 17. B(H 15,C 2) 1.0913 0.001254 -0.0028 1.0885 18. B(H 16,C 3) 1.0919 0.001271 -0.0031 1.0888 19. B(H 17,C 9) 1.0907 0.000417 -0.0015 1.0892 20. B(H 18,C 8) 1.0886 -0.000219 -0.0002 1.0884 21. B(H 19,C 7) 1.0890 0.000223 -0.0009 1.0881 22. B(H 20,C 6) 1.0893 0.000051 -0.0010 1.0883 23. B(C 22,C 21) 1.3992 0.002702 -0.0022 1.3969 24. B(C 23,C 22) 1.4072 0.002658 -0.0032 1.4040 25. B(C 24,C 23) 1.3903 0.001521 -0.0031 1.3872 26. B(C 25,C 24) 1.3937 0.000917 -0.0029 1.3908 27. B(C 26,C 25) 1.4047 0.001096 -0.0034 1.4013 28. B(C 26,C 21) 1.4022 0.001814 -0.0035 1.3988 29. B(C 27,C 26) 1.4420 0.000060 -0.0010 1.4410 30. B(N 28,C 27) 1.1521 -0.004880 0.0015 1.1536 31. B(C 29,C 25) 1.4427 0.001026 -0.0027 1.4400 32. B(C 29,H 17) 3.2016 0.001036 -0.0024 3.1993 33. B(N 30,C 29) 1.1554 0.002023 -0.0016 1.1538 34. B(C 31,C 23) 1.4418 0.000954 -0.0019 1.4399 35. B(N 32,H 15) 2.9983 0.000223 -0.0013 2.9970 36. B(N 32,C 31) 1.1550 0.000566 0.0008 1.1558 37. B(C 33,C 22) 1.4439 0.001914 -0.0045 1.4394 38. B(C 35,O 34) 1.1921 -0.007927 0.0051 1.1972 39. B(C 35,C 21) 1.5190 0.001102 -0.0010 1.5180 40. B(N 36,C 33) 1.1556 0.001487 -0.0093 1.1463 41. B(H 37,C 24) 1.0882 0.000949 -0.0028 1.0855 42. B(H 38,C 0) 2.6844 0.000791 -0.0006 2.6837 43. B(H 38,C 6) 3.0025 0.001673 -0.0049 2.9975 44. B(H 38,H 10) 2.2800 -0.000375 0.0003 2.2803 45. B(H 38,H 20) 2.6228 0.001501 -0.0029 2.6199 46. B(O 39,H 20) 2.9743 -0.001008 0.0010 2.9753 47. B(O 39,H 38) 0.9682 -0.002092 0.0018 0.9700 48. B(O 39,C 35) 1.3371 -0.001546 0.0005 1.3376 49. A(C 1,C 0,H 38) 123.30 -0.000336 -0.00 123.30 50. A(C 5,C 0,H 10) 121.30 -0.000215 -0.03 121.28 51. A(C 5,C 0,H 38) 90.08 -0.000047 -0.00 90.07 52. A(C 1,C 0,H 10) 117.54 0.000253 -0.09 117.46 53. A(H 10,C 0,H 38) 57.04 -0.000093 -0.05 56.99 54. A(C 1,C 0,C 5) 121.15 -0.000035 0.11 121.26 55. A(C 0,C 1,C 2) 119.56 -0.000733 -0.04 119.52 56. A(C 0,C 1,C 11) 117.53 0.002666 -0.93 116.60 57. A(C 2,C 1,C 11) 122.90 -0.001912 0.95 123.85 58. A(C 3,C 2,H 15) 118.64 -0.000671 -0.23 118.41 59. A(C 1,C 2,C 3) 120.41 0.000563 -0.00 120.41 60. A(C 1,C 2,H 15) 120.94 0.000118 0.23 121.17 61. A(C 2,C 3,C 4) 121.04 0.000249 -0.05 120.99 62. A(C 4,C 3,H 16) 119.04 0.000125 -0.05 118.99 63. A(C 2,C 3,H 16) 119.92 -0.000376 0.09 120.02 64. A(C 5,C 4,C 9) 119.09 -0.000121 0.04 119.13 65. A(C 3,C 4,C 9) 122.06 0.000437 -0.02 122.03 66. A(C 3,C 4,C 5) 118.85 -0.000319 -0.01 118.84 67. A(C 0,C 5,C 4) 118.79 0.000250 -0.02 118.76 68. A(C 0,C 5,C 6) 122.32 -0.000325 0.01 122.33 69. A(C 4,C 5,C 6) 118.88 0.000066 0.01 118.90 70. A(C 5,C 6,H 20) 118.58 0.000200 0.09 118.68 71. A(C 7,C 6,H 20) 120.77 0.000112 -0.09 120.68 72. A(H 20,C 6,H 38) 59.48 -0.000026 0.08 59.56 73. A(C 7,C 6,H 38) 135.10 -0.000027 -0.09 135.01 74. A(C 5,C 6,H 38) 77.84 0.000015 0.08 77.91 75. A(C 5,C 6,C 7) 120.65 -0.000310 -0.00 120.64 76. A(C 6,C 7,H 19) 120.19 -0.000075 -0.02 120.17 77. A(C 6,C 7,C 8) 120.31 0.000181 0.03 120.34 78. A(C 8,C 7,H 19) 119.50 -0.000106 -0.01 119.49 79. A(C 9,C 8,H 18) 120.07 -0.000179 0.05 120.12 80. A(C 7,C 8,C 9) 120.44 0.000365 -0.08 120.35 81. A(C 7,C 8,H 18) 119.49 -0.000186 0.03 119.53 82. A(C 4,C 9,C 8) 120.61 -0.000174 0.01 120.61 83. A(C 4,C 9,H 17) 119.02 0.000181 -0.01 119.01 84. A(C 8,C 9,H 17) 120.37 -0.000014 0.00 120.37 85. A(C 0,H 10,H 38) 98.94 -0.001163 0.30 99.24 86. A(C 1,C 11,O 13) 116.65 -0.003731 1.33 117.98 87. A(C 1,C 11,O 12) 123.22 0.009903 -2.13 121.09 88. A(O 12,C 11,O 13) 120.12 -0.006186 0.76 120.88 89. A(C 11,O 13,H 14) 111.57 -0.004477 0.59 112.16 90. A(H 38,H 20,O 39) 18.59 -0.000264 0.02 18.60 91. A(C 6,H 20,O 39) 104.86 -0.000193 -0.03 104.83 92. A(C 6,H 20,H 38) 99.56 0.000138 -0.11 99.45 93. A(C 26,C 21,C 35) 118.26 -0.001898 -0.08 118.18 94. A(C 22,C 21,C 35) 122.36 0.002325 0.00 122.36 95. A(C 22,C 21,C 26) 119.20 -0.000411 0.07 119.27 96. A(C 23,C 22,C 33) 118.35 -0.001372 0.36 118.71 97. A(C 21,C 22,C 33) 121.47 0.002126 -0.33 121.14 98. A(C 21,C 22,C 23) 120.17 -0.000755 -0.03 120.14 99. A(C 24,C 23,C 31) 119.46 -0.001739 -0.06 119.40 100. A(C 22,C 23,C 31) 119.99 0.001308 0.13 120.12 101. A(C 22,C 23,C 24) 120.47 0.000405 -0.07 120.41 102. A(C 25,C 24,H 37) 120.19 -0.000051 -0.03 120.16 103. A(C 23,C 24,H 37) 120.27 -0.000051 -0.06 120.21 104. A(C 23,C 24,C 25) 119.52 0.000088 0.09 119.61 105. A(C 26,C 25,C 29) 120.51 0.000001 0.01 120.52 106. A(C 24,C 25,C 29) 119.05 0.000079 0.01 119.06 107. A(C 24,C 25,C 26) 120.43 -0.000090 -0.02 120.41 108. A(C 25,C 26,C 27) 118.61 -0.000040 -0.01 118.59 109. A(C 21,C 26,C 27) 121.19 -0.000720 0.06 121.25 110. A(C 21,C 26,C 25) 120.17 0.000745 -0.05 120.13 111. L(C 26,C 27,N 28,C 21, 2) 174.06 -0.000160 0.04 174.10 112. L(C 26,C 27,N 28,C 21, 1) 182.59 -0.000873 0.23 182.82 113. L(C 25,C 29,N 30,C 24, 2) 182.73 0.000077 -0.02 182.71 114. L(C 25,C 29,N 30,C 24, 1) 178.91 0.000543 -0.15 178.76 115. L(C 23,C 31,N 32,C 24, 2) 173.35 0.000167 -0.06 173.29 116. L(C 23,C 31,N 32,C 24, 1) 179.03 -0.002125 0.10 179.13 117. L(C 22,C 33,N 36,C 21, 2) 182.91 0.000372 -0.10 182.81 118. L(C 22,C 33,N 36,C 21, 1) 182.36 0.001951 -0.97 181.39 119. A(O 34,C 35,O 39) 121.65 -0.002824 0.47 122.12 120. A(C 21,C 35,O 39) 118.15 0.002942 -0.52 117.63 121. A(C 21,C 35,O 34) 120.20 -0.000118 0.04 120.24 122. A(C 0,H 38,C 6) 51.79 0.000453 -0.11 51.68 123. A(C 0,H 38,H 10) 24.03 0.001256 -0.25 23.77 124. A(C 0,H 38,H 20) 61.75 0.000400 -0.08 61.67 125. A(C 0,H 38,O 39) 157.87 -0.000833 0.19 158.06 126. A(C 6,H 38,H 10) 61.66 0.001006 -0.24 61.42 127. A(C 6,H 38,H 20) 20.96 -0.000112 0.02 20.99 128. A(C 6,H 38,O 39) 107.44 -0.001131 0.26 107.70 129. A(H 10,H 38,H 20) 62.07 0.000552 -0.14 61.93 130. A(H 10,H 38,O 39) 160.48 -0.000600 0.11 160.59 131. A(H 20,H 38,O 39) 101.70 -0.000871 0.19 101.89 132. A(H 20,O 39,H 38) 59.71 0.001134 -0.20 59.51 133. A(H 20,O 39,C 35) 104.31 -0.000499 -0.06 104.25 134. A(C 35,O 39,H 38) 113.55 -0.000764 -0.00 113.55 135. D(C 2,C 1,C 0,C 5) 4.88 0.000216 0.09 4.97 136. D(C 2,C 1,C 0,H 38) 118.39 -0.000207 0.20 118.59 137. D(C 11,C 1,C 0,H 10) 3.84 0.000573 0.13 3.97 138. D(C 2,C 1,C 0,H 10) -174.66 -0.000293 0.11 -174.55 139. D(C 11,C 1,C 0,C 5) -176.62 0.001083 0.11 -176.50 140. D(C 3,C 2,C 1,C 0) -3.19 -0.000122 -0.09 -3.27 141. D(H 15,C 2,C 1,C 0) 176.17 0.000858 -0.31 175.86 142. D(H 15,C 2,C 1,C 11) -2.25 -0.000129 -0.27 -2.52 143. D(C 3,C 2,C 1,C 11) 178.40 -0.001109 -0.05 178.35 144. D(C 4,C 3,C 2,H 15) 179.67 -0.001107 0.23 179.90 145. D(H 16,C 3,C 2,C 1) 179.23 0.000487 -0.07 179.16 146. D(H 16,C 3,C 2,H 15) -0.14 -0.000475 0.13 -0.01 147. D(C 4,C 3,C 2,C 1) -0.97 -0.000145 0.03 -0.94 148. D(C 5,C 4,C 3,C 2) 3.36 0.000273 0.04 3.40 149. D(C 5,C 4,C 3,H 16) -176.83 -0.000354 0.14 -176.70 150. D(C 9,C 4,C 3,C 2) -176.32 0.000817 -0.09 -176.41 151. D(C 9,C 4,C 3,H 16) 3.49 0.000189 0.01 3.49 152. D(C 6,C 5,C 0,H 10) -3.96 -0.000198 0.05 -3.90 153. D(C 0,C 5,C 4,C 9) 178.02 -0.000676 0.09 178.11 154. D(C 6,C 5,C 4,C 3) 179.33 0.000438 -0.13 179.19 155. D(C 6,C 5,C 4,C 9) -0.98 -0.000087 -0.01 -0.99 156. D(C 0,C 5,C 4,C 3) -1.67 -0.000150 -0.04 -1.71 157. D(C 4,C 5,C 0,H 38) -132.41 0.000359 -0.09 -132.50 158. D(C 4,C 5,C 0,H 10) 177.08 0.000407 -0.04 177.04 159. D(C 6,C 5,C 0,C 1) 176.52 -0.000729 0.07 176.59 160. D(C 4,C 5,C 0,C 1) -2.45 -0.000123 -0.03 -2.47 161. D(H 38,C 6,C 5,C 0) -41.61 0.000333 -0.07 -41.68 162. D(H 20,C 6,C 5,C 0) 3.23 0.000140 0.05 3.28 163. D(H 20,C 6,C 5,C 4) -177.81 -0.000464 0.15 -177.66 164. D(C 7,C 6,C 5,C 4) 1.76 -0.000156 0.09 1.85 165. D(C 7,C 6,C 5,C 0) -177.21 0.000448 -0.01 -177.22 166. D(H 19,C 7,C 6,H 20) -1.54 0.000231 -0.07 -1.60 167. D(H 19,C 7,C 6,C 5) 178.91 -0.000084 -0.01 178.90 168. D(C 8,C 7,C 6,H 38) -105.35 0.000534 -0.12 -105.47 169. D(C 8,C 7,C 6,H 20) 178.54 0.000481 -0.13 178.41 170. D(C 8,C 7,C 6,C 5) -1.02 0.000167 -0.07 -1.09 171. D(H 18,C 8,C 7,H 19) -0.38 -0.000085 0.02 -0.36 172. D(H 18,C 8,C 7,C 6) 179.55 -0.000334 0.08 179.63 173. D(C 9,C 8,C 7,H 19) 179.55 0.000323 -0.09 179.46 174. D(C 9,C 8,C 7,C 6) -0.52 0.000074 -0.03 -0.56 175. D(H 17,C 9,C 8,H 18) 0.42 -0.000507 0.14 0.56 176. D(C 4,C 9,C 8,H 18) -178.78 0.000091 0.00 -178.78 177. D(C 4,C 9,C 8,C 7) 1.29 -0.000318 0.11 1.41 178. D(H 17,C 9,C 4,C 5) -179.73 0.000921 -0.23 -179.96 179. D(H 17,C 9,C 4,C 3) -0.05 0.000375 -0.10 -0.15 180. D(H 17,C 9,C 8,C 7) -179.51 -0.000916 0.25 -179.26 181. D(C 8,C 9,C 4,C 3) 179.16 -0.000217 0.04 179.20 182. D(C 8,C 9,C 4,C 5) -0.52 0.000329 -0.09 -0.61 183. D(H 38,H 10,C 0,C 5) 66.89 0.000049 -0.01 66.88 184. D(H 38,H 10,C 0,C 1) -113.56 0.000559 -0.03 -113.59 185. D(O 12,C 11,C 1,C 2) 162.85 0.002165 -0.89 161.96 186. D(O 12,C 11,C 1,C 0) -15.60 0.001246 -0.87 -16.47 187. D(O 13,C 11,C 1,C 2) -18.17 0.001259 -0.40 -18.57 188. D(O 13,C 11,C 1,C 0) 163.38 0.000339 -0.38 163.00 189. D(H 14,O 13,C 11,O 12) 167.73 0.000429 1.35 169.08 190. D(H 14,O 13,C 11,C 1) -11.29 0.001133 0.98 -10.31 191. D(O 39,H 20,C 6,C 5) -71.38 0.000417 -0.10 -71.48 192. D(O 39,H 20,C 6,C 7) 109.05 0.000112 -0.04 109.01 193. D(O 39,H 20,C 6,H 38) -18.24 0.000184 0.01 -18.23 194. D(H 38,H 20,C 6,C 7) 127.29 -0.000072 -0.05 127.24 195. D(H 38,H 20,C 6,C 5) -53.14 0.000234 -0.11 -53.25 196. D(C 23,C 22,C 21,C 35) 174.43 -0.000137 -0.04 174.39 197. D(C 23,C 22,C 21,C 26) -0.52 -0.000251 0.00 -0.51 198. D(C 33,C 22,C 21,C 35) -5.69 -0.000750 0.18 -5.51 199. D(C 33,C 22,C 21,C 26) 179.36 -0.000864 0.23 179.59 200. D(C 31,C 23,C 22,C 33) -2.83 0.000371 -0.07 -2.89 201. D(C 31,C 23,C 22,C 21) 177.06 -0.000219 0.15 177.21 202. D(C 24,C 23,C 22,C 33) -179.60 0.000950 -0.26 -179.86 203. D(C 24,C 23,C 22,C 21) 0.28 0.000360 -0.04 0.24 204. D(H 37,C 24,C 23,C 31) 2.54 -0.000020 -0.06 2.48 205. D(H 37,C 24,C 23,C 22) 179.33 -0.000498 0.14 179.47 206. D(C 25,C 24,C 23,C 31) -175.79 0.000508 -0.21 -176.01 207. D(C 25,C 24,C 23,C 22) 1.00 0.000029 -0.02 0.98 208. D(C 29,C 25,C 24,H 37) -1.60 -0.000514 0.12 -1.48 209. D(C 29,C 25,C 24,C 23) 176.74 -0.001041 0.27 177.01 210. D(C 26,C 25,C 24,H 37) 179.62 0.000009 -0.05 179.57 211. D(C 26,C 25,C 24,C 23) -2.04 -0.000518 0.10 -1.94 212. D(C 27,C 26,C 25,C 29) 1.01 0.000644 -0.21 0.80 213. D(C 27,C 26,C 25,C 24) 179.77 0.000114 -0.04 179.74 214. D(C 21,C 26,C 25,C 29) -176.95 0.001164 -0.31 -177.26 215. D(C 21,C 26,C 25,C 24) 1.81 0.000634 -0.14 1.68 216. D(C 27,C 26,C 21,C 35) 6.42 -0.000038 0.02 6.43 217. D(C 27,C 26,C 21,C 22) -178.43 0.000282 -0.02 -178.45 218. D(C 25,C 26,C 21,C 35) -175.68 -0.000557 0.12 -175.56 219. D(C 25,C 26,C 21,C 22) -0.52 -0.000236 0.08 -0.44 220. D(O 39,C 35,C 21,C 26) -132.77 0.000506 0.04 -132.73 221. D(O 39,C 35,C 21,C 22) 52.23 0.000324 0.08 52.31 222. D(O 34,C 35,C 21,C 26) 47.13 0.000676 -0.05 47.07 223. D(O 34,C 35,C 21,C 22) -127.87 0.000494 -0.02 -127.88 224. D(C 0,H 38,H 20,O 39) 164.29 -0.000714 0.15 164.44 225. D(C 6,H 38,H 20,O 39) 108.35 -0.000836 0.23 108.58 226. D(H 10,H 38,H 20,O 39) -168.42 0.000593 -0.11 -168.53 227. D(H 10,H 38,H 20,C 6) 83.23 0.001429 -0.34 82.89 228. D(C 6,H 38,H 10,C 0) -58.92 0.000241 -0.10 -59.03 229. D(H 20,H 38,H 10,C 0) -82.73 0.000534 -0.17 -82.90 230. D(O 39,H 38,H 10,C 0) -118.77 -0.000470 0.08 -118.69 231. D(H 10,H 38,C 6,C 5) 48.63 0.001295 -0.24 48.39 232. D(H 20,H 38,C 6,C 7) -104.46 -0.000151 0.03 -104.42 233. D(H 20,H 38,C 6,C 5) 134.05 0.000297 -0.01 134.04 234. D(O 39,H 38,C 6,H 20) 76.96 0.000443 -0.14 76.82 235. D(O 39,H 38,C 6,C 7) -27.50 0.000292 -0.10 -27.61 236. D(H 10,H 38,C 6,C 7) 170.12 0.000848 -0.20 169.93 237. D(O 39,H 38,C 6,C 5) -149.00 0.000739 -0.15 -149.15 238. D(H 10,H 38,C 0,C 1) 103.50 0.000452 -0.13 103.37 239. D(H 20,H 38,C 0,H 10) 84.23 0.000092 -0.09 84.14 240. D(O 39,H 38,H 20,C 6) -108.35 0.000836 -0.23 -108.58 241. D(H 20,H 38,C 0,C 5) -43.97 0.000285 -0.07 -44.04 242. D(H 20,H 38,C 0,C 1) -172.27 0.000544 -0.22 -172.49 243. D(O 39,H 38,C 0,H 10) 128.97 0.000759 -0.24 128.73 244. D(C 0,H 38,H 20,C 6) 55.94 0.000122 -0.07 55.87 245. D(O 39,H 38,C 0,C 5) 0.77 0.000951 -0.22 0.55 246. D(O 39,H 38,C 0,C 1) -127.53 0.001211 -0.37 -127.90 247. D(H 20,O 39,H 38,C 6) -20.85 0.000141 -0.03 -20.88 248. D(H 20,O 39,H 38,H 10) 32.06 0.000935 -0.24 31.82 249. D(C 35,O 39,H 38,C 6) 72.45 0.000414 -0.19 72.26 250. D(C 35,O 39,H 38,H 10) 125.37 0.001208 -0.41 124.96 251. D(C 35,O 39,H 38,H 20) 93.30 0.000273 -0.17 93.14 252. D(H 20,O 39,C 35,O 34) -116.30 0.000342 -0.17 -116.47 253. D(H 20,O 39,C 35,C 21) 63.60 0.000518 -0.26 63.34 254. D(H 38,O 39,C 35,O 34) -179.13 -0.000670 0.09 -179.04 255. D(H 38,O 39,C 35,C 21) 0.77 -0.000495 -0.00 0.77 256. D(C 35,O 39,H 38,C 0) 54.02 -0.000306 -0.03 53.98 257. D(H 38,O 39,H 20,C 6) 75.54 0.000787 -0.25 75.29 258. D(C 35,O 39,H 20,H 38) -109.18 0.000546 -0.02 -109.20 259. D(C 35,O 39,H 20,C 6) -33.64 0.001333 -0.27 -33.91 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.217 %) Internal coordinates : 0.000 s ( 0.311 %) B/P matrices and projection : 0.007 s (38.512 %) Hessian update/contruction : 0.001 s ( 7.225 %) Making the step : 0.008 s (45.475 %) Converting the step to Cartesian: 0.001 s ( 2.864 %) Storing new data : 0.000 s ( 0.200 %) Checking convergence : 0.000 s ( 0.267 %) Final printing : 0.001 s ( 4.928 %) Total time : 0.018 s Time for energy+gradient : 66.086 s Time for complete geometry iter : 66.489 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.091983 1.470625 2.043608 C -2.313282 0.851079 1.933846 C -2.376427 -0.564622 1.880214 C -1.228432 -1.309296 1.869831 C 0.047261 -0.686321 1.892331 C 0.117132 0.728423 1.999720 C 1.397438 1.353838 2.040088 C 2.541117 0.608933 1.938751 C 2.468378 -0.802384 1.814865 C 1.253875 -1.434582 1.806856 H -1.087121 2.558578 2.174442 C -3.527491 1.748687 1.912539 O -3.460102 2.898821 2.277582 O -4.680658 1.235632 1.465962 H -4.557826 0.362057 1.049134 H -3.331930 -1.085608 1.860470 H -1.284487 -2.396259 1.842461 H 1.198150 -2.519208 1.724011 H 3.386077 -1.381332 1.729115 H 3.513987 1.095991 1.952507 H 1.447366 2.434231 2.161303 C 0.391408 1.242774 -1.277371 C -0.978929 0.973730 -1.243308 C -1.438795 -0.351667 -1.299575 C -0.538952 -1.404089 -1.384146 C 0.826842 -1.141576 -1.392411 C 1.295617 0.178544 -1.356864 C 2.718620 0.405437 -1.361308 N 3.865127 0.525145 -1.316684 C 1.751279 -2.245490 -1.415075 N 2.473146 -3.145504 -1.405132 C -2.847850 -0.632349 -1.204358 N -3.969256 -0.872245 -1.060134 C -1.944467 2.037463 -1.153095 O 1.736573 2.953315 -2.188777 C 0.940409 2.656325 -1.345516 N -2.733070 2.863662 -1.055597 H -0.897709 -2.427996 -1.418895 H -0.125795 3.161217 0.196515 O 0.505954 3.536649 -0.436874 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.063549 2.779078 3.861859 1 C 6.0000 0 12.011 -4.371469 1.608306 3.654440 2 C 6.0000 0 12.011 -4.490796 -1.066982 3.553089 3 C 6.0000 0 12.011 -2.321400 -2.474212 3.533469 4 C 6.0000 0 12.011 0.089311 -1.296958 3.575987 5 C 6.0000 0 12.011 0.221347 1.376519 3.778922 6 C 6.0000 0 12.011 2.640776 2.558383 3.855207 7 C 6.0000 0 12.011 4.802015 1.150716 3.663709 8 C 6.0000 0 12.011 4.664558 -1.516286 3.429598 9 C 6.0000 0 12.011 2.369480 -2.710967 3.414464 10 H 1.0000 0 1.008 -2.054362 4.835012 4.109100 11 C 6.0000 0 12.011 -6.665992 3.304539 3.614174 12 O 8.0000 0 15.999 -6.538645 5.477978 4.304006 13 O 8.0000 0 15.999 -8.845162 2.335007 2.770267 14 H 1.0000 0 1.008 -8.613044 0.684189 1.982576 15 H 1.0000 0 1.008 -6.296435 -2.051503 3.515780 16 H 1.0000 0 1.008 -2.427328 -4.528273 3.481746 17 H 1.0000 0 1.008 2.264175 -4.760613 3.257909 18 H 1.0000 0 1.008 6.398757 -2.610340 3.267554 19 H 1.0000 0 1.008 6.640474 2.071123 3.689704 20 H 1.0000 0 1.008 2.735125 4.600029 4.084271 21 C 6.0000 0 12.011 0.739654 2.348502 -2.413881 22 C 6.0000 0 12.011 -1.849908 1.840084 -2.349512 23 C 6.0000 0 12.011 -2.718929 -0.664554 -2.455841 24 C 6.0000 0 12.011 -1.018471 -2.653343 -2.615658 25 C 6.0000 0 12.011 1.562506 -2.157267 -2.631276 26 C 6.0000 0 12.011 2.448362 0.337400 -2.564101 27 C 6.0000 0 12.011 5.137447 0.766165 -2.572499 28 N 7.0000 0 14.007 7.304032 0.992380 -2.488173 29 C 6.0000 0 12.011 3.309437 -4.243361 -2.674104 30 N 7.0000 0 14.007 4.673568 -5.944141 -2.655314 31 C 6.0000 0 12.011 -5.381657 -1.194967 -2.275907 32 N 7.0000 0 14.007 -7.500806 -1.648303 -2.003364 33 C 6.0000 0 12.011 -3.674511 3.850247 -2.179034 34 O 8.0000 0 15.999 3.281648 5.580957 -4.136189 35 C 6.0000 0 12.011 1.777115 5.019727 -2.542657 36 N 7.0000 0 14.007 -5.164754 5.411538 -1.994789 37 H 1.0000 0 1.008 -1.696424 -4.588247 -2.681323 38 H 1.0000 0 1.008 -0.237718 5.973833 0.371360 39 O 8.0000 0 15.999 0.956114 6.683298 -0.825572 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.373846869620 0.00000000 0.00000000 C 2 1 0 1.418123577092 119.52418553 0.00000000 C 3 2 1 1.368407328660 120.41056768 356.72861708 C 4 3 2 1.419858600325 120.98799238 359.06226012 C 1 2 3 1.419418452984 121.26391859 4.97571102 C 6 1 2 1.425467777438 122.33041724 176.59690693 C 7 6 1 1.368631608272 120.64039159 182.77829991 C 8 7 6 1.418609646794 120.33737458 358.91047712 C 9 8 7 1.369217413879 120.35396620 359.44272648 H 1 2 3 1.095802894355 117.46516968 185.45782574 C 2 1 3 1.510118276077 116.60585353 178.50424920 O 12 2 1 1.208555822983 121.10223047 343.54004158 O 12 2 1 1.338823993692 118.00034435 162.98556471 H 14 12 2 0.975687913059 112.15868184 349.66183450 H 3 2 1 1.088486392685 121.17066433 175.86399778 H 4 3 2 1.088750762249 120.01949826 179.15446602 H 10 9 8 1.089211660951 120.37140136 180.75066438 H 9 8 7 1.088442038045 119.52609559 179.63178855 H 8 7 6 1.088068115017 120.17176901 178.89981426 H 7 6 1 1.088317185852 118.67933808 3.27584805 C 6 1 2 3.328528977033 91.13644900 93.62173120 C 22 6 1 1.396914124293 82.26432255 317.72165410 C 23 22 6 1.404037385227 120.14126677 274.40504526 C 24 23 22 1.387249865766 120.40683739 0.24679676 C 25 24 23 1.390817986155 119.61396121 0.98329572 C 22 6 1 1.398748499013 89.52153303 198.07606378 C 27 22 6 1.440984645636 121.24843825 262.39948281 N 28 27 22 1.153603125261 176.08513249 138.58823249 C 26 25 24 1.440042201216 119.06515304 177.01532033 N 30 26 25 1.153783112266 178.15190615 310.85597041 C 24 23 22 1.439890548063 120.12457753 177.22549236 N 32 24 23 1.155811489888 176.52879864 261.48944285 C 23 22 6 1.439420037762 121.14587674 94.52027131 O 22 6 1 2.359254852861 122.64021245 97.35795343 C 35 22 6 1.197151100547 33.78097603 316.27161016 N 34 23 22 1.146301012297 178.07491347 222.49990391 H 25 24 23 1.085494893487 120.20974757 179.47516185 H 36 35 22 1.941537286219 149.33354884 178.95611149 O 39 36 35 0.970174072211 39.15096761 1.59849204 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.596194333528 0.00000000 0.00000000 C 2 1 0 2.679865184761 119.52418553 0.00000000 C 3 2 1 2.585915090819 120.41056768 356.72861708 C 4 3 2 2.683143903508 120.98799238 359.06226012 C 1 2 3 2.682312145574 121.26391859 4.97571102 C 6 1 2 2.693743712086 122.33041724 176.59690693 C 7 6 1 2.586338917862 120.64039159 182.77829991 C 8 7 6 2.680783723380 120.33737458 358.91047712 C 9 8 7 2.587445930028 120.35396620 359.44272648 H 1 2 3 2.070767367089 117.46516968 185.45782574 C 2 1 3 2.853709971615 116.60585353 178.50424920 O 12 2 1 2.283839522994 121.10223047 343.54004158 O 12 2 1 2.530010689601 118.00034435 162.98556471 H 14 12 2 1.843782947858 112.15868184 349.66183450 H 3 2 1 2.056941182674 121.17066433 175.86399778 H 4 3 2 2.057440768749 120.01949826 179.15446602 H 10 9 8 2.058311741071 120.37140136 180.75066438 H 9 8 7 2.056857364552 119.52609559 179.63178855 H 8 7 6 2.056150752433 120.17176901 178.89981426 H 7 6 1 2.056621428100 118.67933808 3.27584805 C 6 1 2 6.290008195413 91.13644900 93.62173120 C 22 6 1 2.639785127520 82.26432255 317.72165410 C 23 22 6 2.653246139865 120.14126677 274.40504526 C 24 23 22 2.621522325616 120.40683739 0.24679676 C 25 24 23 2.628265095964 119.61396121 0.98329572 C 22 6 1 2.643251593368 89.52153303 198.07606378 C 27 22 6 2.723066343438 121.24843825 262.39948281 N 28 27 22 2.179993973980 176.08513249 138.58823249 C 26 25 24 2.721285381588 119.06515304 177.01532033 N 30 26 25 2.180334100126 178.15190615 310.85597041 C 24 23 22 2.720998798660 120.12457753 177.22549236 N 32 24 23 2.184167178328 176.52879864 261.48944285 C 23 22 6 2.720109663048 121.14587674 94.52027131 O 22 6 1 4.458345552032 122.64021245 97.35795343 C 35 22 6 2.262287720956 33.78097603 316.27161016 N 34 23 22 2.166194980277 178.07491347 222.49990391 H 25 24 23 2.051288068460 120.20974757 179.47516185 H 36 35 22 3.668973749751 149.33354884 178.95611149 O 39 36 35 1.833363298710 39.15096761 1.59849204 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18266 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48109 la=0 lb=0: 4888 shell pairs la=1 lb=0: 6574 shell pairs la=1 lb=1: 2236 shell pairs la=2 lb=0: 2483 shell pairs la=2 lb=1: 1746 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2841.314720684115 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.292e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209831 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26502 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59234 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129888 Total number of batches ... 1034 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3090302533355498 0.00e+00 5.01e-04 5.08e-03 2.85e-02 0.700 4.1 2 -1364.3098397750609365 -8.10e-04 4.34e-04 4.59e-03 2.28e-02 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3104829345020335 -6.43e-04 3.81e-04 4.20e-03 1.77e-02 0.700 1.8 4 -1364.3109747119860913 -4.92e-04 1.02e-03 1.09e-02 1.30e-02 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3123300139104686 -1.36e-03 1.17e-04 1.86e-03 7.31e-04 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3123390264290720 -9.01e-06 6.65e-05 1.06e-03 1.03e-04 4.4 7 -1364.3123404643265530 -1.44e-06 5.29e-05 6.96e-04 5.37e-05 2.8 8 -1364.3123407047914952 -2.40e-07 1.51e-05 1.85e-04 3.22e-05 2.7 9 -1364.3123407936918738 -8.89e-08 5.86e-06 7.90e-05 1.29e-05 2.5 10 -1364.3123407994808076 -5.79e-09 2.31e-06 1.48e-05 4.83e-06 2.3 11 -1364.3123408031024155 -3.62e-09 1.17e-06 8.57e-06 3.88e-06 2.2 12 -1364.3123408038563866 -7.54e-10 5.91e-07 6.13e-06 2.23e-06 2.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.653 sec) Old exchange energy : -55.879412299 Eh New exchange energy : -55.879474661 Eh Exchange energy change after final integration : -0.000062363 Eh Total energy after final integration : -1364.312403167 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31240316650519 Eh -37124.82788 eV Components: Nuclear Repulsion : 2841.31472068411495 Eh 77316.10422 eV Electronic Energy : -4205.62706148788311 Eh -114440.93041 eV One Electron Energy: -7497.29518678309250 Eh -204011.77379 eV Two Electron Energy: 3291.66812529520939 Eh 89570.84338 eV Virial components: Potential Energy : -2721.81706813944584 Eh -74064.40779 eV Kinetic Energy : 1357.50466497294065 Eh 36939.57991 eV Virial Ratio : 2.00501489119649 DFT components: N(Alpha) : 100.999672502213 electrons N(Beta) : 100.999672502213 electrons N(Total) : 201.999345004426 electrons E(X) : -120.671367805856 Eh E(C) : -8.584870689689 Eh E(XC) : -129.256238495544 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.5397e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 6.1293e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 5.9142e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 7.3102e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 2.2335e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 5.6429e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 41.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.4 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6311, 0.9834, 0.2107) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110290906 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.422694072643 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 13.9 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000116487 0.000645075 0.001311459 2 C : -0.000609932 0.000188736 0.001170137 3 C : -0.000568792 -0.000791639 0.001095330 4 C : -0.000487164 -0.001086556 0.001084126 5 C : 0.000037677 -0.000704207 0.001312040 6 C : 0.000219803 0.000378516 0.001404609 7 C : 0.000740143 0.000709544 0.001180923 8 C : 0.000955250 0.000271668 0.000950217 9 C : 0.000919392 -0.000427559 0.000984314 10 C : 0.000560364 -0.000957808 0.001107321 11 H : -0.000035704 0.000282809 0.000234336 12 C : -0.000866294 0.000518660 0.000591395 13 O : -0.000391071 0.000607621 0.000462475 14 O : -0.000913333 0.000095853 0.000246524 15 H : -0.000295036 0.000105271 0.000065368 16 H : -0.000186137 -0.000243057 0.000167986 17 H : -0.000118760 -0.000301128 0.000143041 18 H : 0.000095842 -0.000294985 0.000178085 19 H : 0.000230409 -0.000126438 0.000117141 20 H : 0.000217291 0.000107192 0.000112410 21 H : 0.000173075 0.000233047 0.000192438 22 C : 0.000188148 0.000621604 -0.001191618 23 C : -0.000436989 0.000300776 -0.001334460 24 C : -0.000530218 -0.000481479 -0.001298047 25 C : -0.000290937 -0.000902770 -0.001095457 26 C : 0.000141038 -0.000743008 -0.001128164 27 C : 0.000501594 -0.000080127 -0.001233919 28 C : 0.001181542 0.000154204 -0.000793888 29 N : 0.001208370 0.000166131 -0.000410480 30 C : 0.000397251 -0.001058768 -0.000668071 31 N : 0.000451461 -0.000942402 -0.000287332 32 C : -0.000928448 -0.000655713 -0.000966097 33 N : -0.001016198 -0.000640025 -0.000631994 34 C : -0.000704408 0.000928284 -0.001018100 35 O : 0.000285123 0.000750693 -0.000528483 36 C : 0.000356715 0.001094962 -0.000509508 37 N : -0.000664219 0.001018939 -0.000781630 38 H : -0.000093251 -0.000294253 -0.000149062 39 H : 0.000157265 0.000455786 -0.000114905 40 O : 0.000235624 0.001096554 0.000029541 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0075403928 RMS gradient ... 0.0006883405 MAX gradient ... 0.0014046085 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.002294786 -0.002782972 -0.000003719 2 C : 0.001824275 -0.000239553 0.001260477 3 C : 0.001604352 0.001214145 -0.000014060 4 C : -0.000690121 0.000116264 0.000206841 5 C : -0.000223088 0.000341156 0.000230583 6 C : 0.000202301 -0.000197117 0.000253831 7 C : 0.002209847 -0.000505422 -0.000088422 8 C : -0.000408542 -0.000193890 0.000123101 9 C : -0.000432942 0.000084025 0.000110552 10 C : 0.000218750 0.000113202 0.000388918 11 H : -0.000954238 0.002647968 0.000562040 12 C : -0.005027896 -0.011637569 -0.006135842 13 O : 0.002107623 0.009313378 0.002619151 14 O : 0.002117187 0.007732888 0.003471671 15 H : 0.000452210 -0.005181606 -0.001428719 16 H : 0.001402992 -0.000804728 -0.000517376 17 H : -0.000032602 0.000892660 -0.000059386 18 H : -0.000084925 0.000660312 -0.000295839 19 H : -0.000305692 0.000193000 0.000034171 20 H : -0.000358961 -0.000209486 -0.000057854 21 H : -0.001050776 -0.001285198 0.000425361 22 C : -0.000839613 -0.001053164 0.000405146 23 C : -0.000448112 0.000782987 -0.000423783 24 C : 0.000380052 -0.000016027 -0.000545176 25 C : 0.000004454 0.000587750 -0.000383878 26 C : -0.000164084 0.000684071 -0.000042122 27 C : -0.000882811 -0.000505813 0.000024288 28 C : 0.000266714 -0.000264424 -0.000682031 29 N : -0.001121378 0.000149280 0.000286341 30 C : 0.000582828 -0.000733274 0.000057093 31 N : -0.001164689 0.001720817 0.000140424 32 C : 0.003145085 0.000871459 -0.000031269 33 N : -0.002241154 -0.001581438 -0.000054067 34 C : -0.013775995 0.014924854 0.001606264 35 O : 0.000661049 0.000558314 -0.001678155 36 C : -0.000546991 -0.001134917 0.001201505 37 N : 0.014977572 -0.016230211 -0.001216974 38 H : 0.000296515 0.000977131 0.000001542 39 H : 0.000476192 0.001748156 0.001196731 40 O : 0.000119400 -0.001757008 -0.000947360 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0000227089 0.0001898771 -0.0002845247 Norm of the Cartesian gradient ... 0.0373863161 RMS gradient ... 0.0034128881 MAX gradient ... 0.0162302108 ------- TIMINGS ------- Total SCF gradient time .... 16.474 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.125 sec ( 0.8%) RI-J Coulomb gradient .... 0.936 sec ( 5.7%) COSX gradient .... 13.935 sec ( 84.6%) XC gradient .... 1.431 sec ( 8.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.1 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.422694073 Eh Current gradient norm .... 0.037386316 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.892929360 Lowest eigenvalues of augmented Hessian: -0.002574611 -0.000465536 0.000018576 0.000295615 0.001148803 Length of the computed step .... 0.504179636 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001775 iter: 5 x= -0.012094 g= 7.139096 f(x)= 0.034108 iter: 10 x= -0.037497 g= 0.221605 f(x)= 0.000011 The output lambda is .... -0.037497 (13 iterations) The final length of the internal step .... 0.100000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0062136977 Transforming coordinates: Iter 0: RMS(Cart)= 0.0252798182 RMS(Int)= 0.0062592606 Iter 5: RMS(Cart)= 0.0000096599 RMS(Int)= 0.0000065097 Iter 10: RMS(Cart)= 0.0000002059 RMS(Int)= 0.0000001334 done Storing new coordinates .... done The predicted energy change is .... -0.000981177 Previously predicted energy change .... -0.002307042 Actually observed energy change .... -0.001262574 Ratio of predicted to observed change .... 0.547269501 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012625739 0.0000050000 NO RMS gradient 0.0017668202 0.0001000000 NO MAX gradient 0.0221058387 0.0003000000 NO RMS step 0.0062136977 0.0020000000 NO MAX step 0.0486349142 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0201 Max(Angles) 2.79 Max(Dihed) 0.96 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3738 -0.002683 0.0010 1.3749 2. B(C 2,C 1) 1.4181 -0.000744 0.0006 1.4187 3. B(C 3,C 2) 1.3684 -0.001599 0.0012 1.3696 4. B(C 4,C 3) 1.4199 -0.001199 0.0009 1.4208 5. B(C 5,C 4) 1.4205 -0.001367 0.0005 1.4211 6. B(C 5,C 0) 1.4194 0.000011 0.0004 1.4198 7. B(C 6,C 5) 1.4255 -0.000396 -0.0000 1.4254 8. B(C 7,C 6) 1.3686 -0.000846 0.0012 1.3698 9. B(C 8,C 7) 1.4186 -0.000811 0.0006 1.4192 10. B(C 9,C 8) 1.3692 -0.000929 0.0006 1.3698 11. B(C 9,C 4) 1.4224 -0.000523 0.0008 1.4232 12. B(H 10,C 0) 1.0958 0.001564 -0.0008 1.0950 13. B(C 11,C 1) 1.5101 0.000437 0.0022 1.5123 14. B(O 12,C 11) 1.2086 0.009770 -0.0100 1.1985 15. B(O 13,C 11) 1.3388 -0.003869 0.0193 1.3581 16. B(H 14,O 13) 0.9757 0.005309 -0.0118 0.9638 17. B(H 15,C 2) 1.0885 -0.000827 0.0001 1.0886 18. B(H 16,C 3) 1.0888 -0.000888 0.0010 1.0897 19. B(H 17,C 9) 1.0892 -0.000650 0.0009 1.0901 20. B(H 18,C 8) 1.0884 -0.000364 0.0008 1.0892 21. B(H 19,C 7) 1.0881 -0.000415 0.0007 1.0887 22. B(H 20,C 6) 1.0883 -0.000592 0.0006 1.0890 23. B(C 22,C 21) 1.3969 -0.000267 0.0008 1.3978 24. B(C 23,C 22) 1.4040 0.000055 0.0013 1.4053 25. B(C 24,C 23) 1.3872 -0.001751 0.0005 1.3878 26. B(C 25,C 24) 1.3908 -0.002109 0.0013 1.3921 27. B(C 26,C 25) 1.4013 -0.002568 0.0017 1.4030 28. B(C 26,C 21) 1.3987 -0.001717 0.0014 1.4002 29. B(C 27,C 26) 1.4410 -0.000866 0.0006 1.4416 30. B(N 28,C 27) 1.1536 -0.001087 0.0022 1.1558 31. B(C 29,C 25) 1.4400 -0.001193 0.0014 1.4414 32. B(C 29,H 17) 3.1992 0.000970 0.0029 3.2021 33. B(N 30,C 29) 1.1538 -0.002069 0.0001 1.1539 34. B(C 31,C 23) 1.4399 -0.000753 0.0004 1.4403 35. B(N 32,H 15) 2.9969 0.000053 -0.0006 2.9964 36. B(N 32,C 31) 1.1558 0.002491 -0.0038 1.1520 37. B(C 33,C 22) 1.4394 -0.001754 0.0046 1.4440 38. B(C 35,O 34) 1.1972 0.001760 0.0008 1.1980 39. B(C 35,C 21) 1.5179 0.000204 0.0004 1.5184 40. B(N 36,C 33) 1.1463 -0.022106 0.0201 1.1664 41. B(H 37,C 24) 1.0855 -0.001020 0.0014 1.0869 42. B(H 38,C 0) 2.6839 -0.000429 -0.0000 2.6839 43. B(H 38,C 6) 2.9976 0.000217 0.0017 2.9993 44. B(H 38,H 10) 2.2802 -0.000012 -0.0007 2.2796 45. B(H 38,H 20) 2.6199 0.000579 0.0009 2.6207 46. B(O 39,H 20) 2.9752 0.000045 -0.0008 2.9744 47. B(O 39,H 38) 0.9702 -0.000585 -0.0005 0.9697 48. B(O 39,C 35) 1.3377 0.000123 -0.0005 1.3372 49. A(C 1,C 0,H 38) 123.30 -0.000606 -0.04 123.27 50. A(C 5,C 0,H 10) 121.27 -0.000041 0.05 121.32 51. A(C 5,C 0,H 38) 90.08 -0.000181 0.05 90.13 52. A(C 1,C 0,H 10) 117.47 -0.000413 -0.09 117.38 53. A(H 10,C 0,H 38) 56.99 0.000309 -0.03 56.96 54. A(C 1,C 0,C 5) 121.26 0.000456 0.05 121.31 55. A(C 0,C 1,C 2) 119.52 -0.000500 -0.03 119.49 56. A(C 0,C 1,C 11) 116.61 -0.003032 0.06 116.66 57. A(C 2,C 1,C 11) 123.85 0.003545 0.00 123.85 58. A(C 3,C 2,H 15) 118.41 -0.001620 0.06 118.47 59. A(C 1,C 2,C 3) 120.41 0.000402 0.00 120.41 60. A(C 1,C 2,H 15) 121.17 0.001225 -0.06 121.11 61. A(C 2,C 3,C 4) 120.99 0.000112 0.02 121.01 62. A(C 4,C 3,H 16) 118.99 0.000024 -0.01 118.98 63. A(C 2,C 3,H 16) 120.02 -0.000137 0.00 120.02 64. A(C 5,C 4,C 9) 119.13 0.000165 -0.02 119.11 65. A(C 3,C 4,C 9) 122.03 0.000145 0.04 122.08 66. A(C 3,C 4,C 5) 118.84 -0.000311 -0.02 118.82 67. A(C 0,C 5,C 4) 118.76 -0.000182 0.02 118.78 68. A(C 0,C 5,C 6) 122.33 0.000455 -0.08 122.25 69. A(C 4,C 5,C 6) 118.90 -0.000278 0.07 118.97 70. A(C 5,C 6,H 20) 118.68 -0.000285 -0.02 118.66 71. A(C 7,C 6,H 20) 120.68 0.000056 0.07 120.75 72. A(H 20,C 6,H 38) 59.55 0.000137 -0.03 59.52 73. A(C 7,C 6,H 38) 135.01 -0.000204 0.07 135.08 74. A(C 5,C 6,H 38) 77.92 -0.000343 -0.02 77.90 75. A(C 5,C 6,C 7) 120.64 0.000231 -0.05 120.59 76. A(C 6,C 7,H 19) 120.17 0.000082 0.03 120.20 77. A(C 6,C 7,C 8) 120.34 -0.000104 0.01 120.34 78. A(C 8,C 7,H 19) 119.49 0.000022 -0.03 119.46 79. A(C 9,C 8,H 18) 120.12 0.000033 -0.04 120.08 80. A(C 7,C 8,C 9) 120.35 -0.000061 0.02 120.37 81. A(C 7,C 8,H 18) 119.53 0.000030 0.02 119.54 82. A(C 4,C 9,C 8) 120.61 0.000055 -0.02 120.59 83. A(C 4,C 9,H 17) 119.01 0.000060 0.03 119.05 84. A(C 8,C 9,H 17) 120.37 -0.000119 -0.01 120.36 85. A(C 0,H 10,H 38) 99.25 -0.000732 0.05 99.30 86. A(C 1,C 11,O 13) 118.00 0.003480 -0.88 117.12 87. A(C 1,C 11,O 12) 121.10 -0.003401 0.66 121.76 88. A(O 12,C 11,O 13) 120.90 -0.000080 0.28 121.17 89. A(C 11,O 13,H 14) 112.16 0.000143 -0.37 111.79 90. A(H 38,H 20,O 39) 18.61 -0.000101 0.00 18.61 91. A(C 6,H 20,O 39) 104.84 -0.000178 0.07 104.91 92. A(C 6,H 20,H 38) 99.46 -0.000013 0.03 99.49 93. A(C 26,C 21,C 35) 118.17 -0.002889 0.26 118.43 94. A(C 22,C 21,C 35) 122.36 0.002972 -0.10 122.26 95. A(C 22,C 21,C 26) 119.27 -0.000076 -0.15 119.12 96. A(C 23,C 22,C 33) 118.71 0.000153 -0.75 117.96 97. A(C 21,C 22,C 33) 121.15 0.000871 0.62 121.76 98. A(C 21,C 22,C 23) 120.14 -0.001023 0.14 120.28 99. A(C 24,C 23,C 31) 119.40 -0.002450 0.46 119.86 100. A(C 22,C 23,C 31) 120.12 0.002331 -0.46 119.67 101. A(C 22,C 23,C 24) 120.41 0.000105 0.01 120.42 102. A(C 25,C 24,H 37) 120.16 -0.000129 0.02 120.18 103. A(C 23,C 24,H 37) 120.21 -0.000231 0.09 120.30 104. A(C 23,C 24,C 25) 119.61 0.000351 -0.10 119.51 105. A(C 26,C 25,C 29) 120.52 -0.000186 0.05 120.57 106. A(C 24,C 25,C 29) 119.07 0.000245 -0.13 118.94 107. A(C 24,C 25,C 26) 120.41 -0.000065 0.08 120.49 108. A(C 25,C 26,C 27) 118.59 -0.000013 -0.11 118.48 109. A(C 21,C 26,C 27) 121.25 -0.000691 0.09 121.34 110. A(C 21,C 26,C 25) 120.13 0.000690 0.02 120.15 111. L(C 26,C 27,N 28,C 21, 2) 174.10 -0.000136 0.09 174.19 112. L(C 26,C 27,N 28,C 21, 1) 182.82 -0.000686 0.31 183.13 113. L(C 25,C 29,N 30,C 24, 2) 182.71 0.000093 -0.09 182.62 114. L(C 25,C 29,N 30,C 24, 1) 178.76 0.000358 -0.13 178.64 115. L(C 23,C 31,N 32,C 24, 2) 173.30 0.000216 0.11 173.41 116. L(C 23,C 31,N 32,C 24, 1) 179.14 -0.002319 1.10 180.23 117. L(C 22,C 33,N 36,C 21, 2) 182.81 0.000343 0.52 183.33 118. L(C 22,C 33,N 36,C 21, 1) 181.39 0.000729 2.79 184.18 119. A(O 34,C 35,O 39) 122.09 -0.000661 -0.10 121.98 120. A(C 21,C 35,O 39) 117.70 0.001454 0.15 117.85 121. A(C 21,C 35,O 34) 120.21 -0.000794 -0.04 120.17 122. A(C 0,H 38,C 6) 51.67 0.000058 -0.04 51.63 123. A(C 0,H 38,H 10) 23.76 0.000422 -0.02 23.74 124. A(C 0,H 38,H 20) 61.66 -0.000059 -0.06 61.59 125. A(C 0,H 38,O 39) 158.04 -0.000300 0.00 158.05 126. A(C 6,H 38,H 10) 61.41 0.000291 -0.05 61.35 127. A(C 6,H 38,H 20) 20.98 -0.000124 -0.00 20.98 128. A(C 6,H 38,O 39) 107.70 -0.000309 -0.04 107.65 129. A(H 10,H 38,H 20) 61.92 0.000063 -0.07 61.85 130. A(H 10,H 38,O 39) 160.58 -0.000178 -0.24 160.34 131. A(H 20,H 38,O 39) 101.89 -0.000131 -0.09 101.79 132. A(H 20,O 39,H 38) 59.50 0.000232 0.09 59.59 133. A(H 20,O 39,C 35) 104.27 -0.000200 -0.38 103.89 134. A(C 35,O 39,H 38) 113.60 0.000217 0.23 113.83 135. D(C 2,C 1,C 0,C 5) 4.98 0.000250 -0.14 4.84 136. D(C 2,C 1,C 0,H 38) 118.61 -0.000154 -0.06 118.55 137. D(C 11,C 1,C 0,H 10) 3.96 0.000399 -0.32 3.65 138. D(C 2,C 1,C 0,H 10) -174.54 -0.000149 -0.18 -174.72 139. D(C 11,C 1,C 0,C 5) -176.52 0.000798 -0.28 -176.80 140. D(C 3,C 2,C 1,C 0) -3.27 -0.000245 0.09 -3.18 141. D(H 15,C 2,C 1,C 0) 175.86 0.000343 0.05 175.92 142. D(H 15,C 2,C 1,C 11) -2.53 -0.000137 0.13 -2.39 143. D(C 3,C 2,C 1,C 11) 178.34 -0.000726 0.17 178.51 144. D(C 4,C 3,C 2,H 15) 179.90 -0.000560 0.07 179.97 145. D(H 16,C 3,C 2,C 1) 179.15 0.000371 -0.04 179.12 146. D(H 16,C 3,C 2,H 15) -0.00 -0.000226 0.01 0.00 147. D(C 4,C 3,C 2,C 1) -0.94 0.000037 0.03 -0.91 148. D(C 5,C 4,C 3,C 2) 3.40 0.000148 -0.08 3.31 149. D(C 5,C 4,C 3,H 16) -176.69 -0.000183 -0.02 -176.71 150. D(C 9,C 4,C 3,C 2) -176.42 0.000513 -0.11 -176.53 151. D(C 9,C 4,C 3,H 16) 3.49 0.000183 -0.04 3.45 152. D(C 6,C 5,C 0,H 10) -3.90 -0.000047 0.15 -3.75 153. D(C 0,C 5,C 4,C 9) 178.11 -0.000506 0.06 178.17 154. D(C 6,C 5,C 4,C 3) 179.19 0.000212 -0.00 179.18 155. D(C 6,C 5,C 4,C 9) -0.99 -0.000143 0.02 -0.97 156. D(C 0,C 5,C 4,C 3) -1.71 -0.000151 0.03 -1.68 157. D(C 4,C 5,C 0,H 38) -132.51 0.000607 0.07 -132.44 158. D(C 4,C 5,C 0,H 10) 177.03 0.000336 0.11 177.14 159. D(C 6,C 5,C 0,C 1) 176.60 -0.000460 0.12 176.72 160. D(C 4,C 5,C 0,C 1) -2.47 -0.000077 0.08 -2.40 161. D(H 38,C 6,C 5,C 0) -41.67 -0.000145 -0.07 -41.74 162. D(H 20,C 6,C 5,C 0) 3.28 -0.000047 -0.11 3.17 163. D(H 20,C 6,C 5,C 4) -177.65 -0.000430 -0.06 -177.72 164. D(C 7,C 6,C 5,C 4) 1.85 -0.000136 -0.09 1.76 165. D(C 7,C 6,C 5,C 0) -177.22 0.000247 -0.13 -177.35 166. D(H 19,C 7,C 6,H 20) -1.61 0.000226 0.05 -1.56 167. D(H 19,C 7,C 6,C 5) 178.90 -0.000071 0.08 178.98 168. D(C 8,C 7,C 6,H 38) -105.48 0.000683 0.11 -105.37 169. D(C 8,C 7,C 6,H 20) 178.40 0.000507 0.06 178.46 170. D(C 8,C 7,C 6,C 5) -1.09 0.000209 0.08 -1.00 171. D(H 18,C 8,C 7,H 19) -0.36 -0.000039 -0.02 -0.38 172. D(H 18,C 8,C 7,C 6) 179.63 -0.000317 -0.03 179.60 173. D(C 9,C 8,C 7,H 19) 179.45 0.000282 -0.00 179.45 174. D(C 9,C 8,C 7,C 6) -0.56 0.000004 -0.01 -0.56 175. D(H 17,C 9,C 8,H 18) 0.56 -0.000397 0.01 0.57 176. D(C 4,C 9,C 8,H 18) -178.78 0.000032 -0.04 -178.82 177. D(C 4,C 9,C 8,C 7) 1.41 -0.000291 -0.06 1.35 178. D(H 17,C 9,C 4,C 5) -179.97 0.000786 0.01 -179.96 179. D(H 17,C 9,C 4,C 3) -0.15 0.000418 0.03 -0.12 180. D(H 17,C 9,C 8,C 7) -179.25 -0.000720 -0.01 -179.26 181. D(C 8,C 9,C 4,C 3) 179.20 -0.000006 0.08 179.28 182. D(C 8,C 9,C 4,C 5) -0.62 0.000361 0.05 -0.56 183. D(H 38,H 10,C 0,C 5) 66.89 0.000055 -0.02 66.87 184. D(H 38,H 10,C 0,C 1) -113.60 0.000456 0.01 -113.58 185. D(O 12,C 11,C 1,C 2) 161.97 0.001283 -0.22 161.76 186. D(O 12,C 11,C 1,C 0) -16.46 0.000782 -0.11 -16.57 187. D(O 13,C 11,C 1,C 2) -18.58 0.001187 -0.96 -19.54 188. D(O 13,C 11,C 1,C 0) 162.99 0.000686 -0.85 162.14 189. D(H 14,O 13,C 11,O 12) 169.11 0.000765 -0.41 168.70 190. D(H 14,O 13,C 11,C 1) -10.34 0.000880 0.20 -10.13 191. D(O 39,H 20,C 6,C 5) -71.49 0.000139 0.04 -71.45 192. D(O 39,H 20,C 6,C 7) 109.01 -0.000156 0.06 109.07 193. D(O 39,H 20,C 6,H 38) -18.23 0.000064 0.00 -18.23 194. D(H 38,H 20,C 6,C 7) 127.24 -0.000220 0.06 127.30 195. D(H 38,H 20,C 6,C 5) -53.26 0.000075 0.03 -53.22 196. D(C 23,C 22,C 21,C 35) 174.37 -0.000394 -0.07 174.30 197. D(C 23,C 22,C 21,C 26) -0.52 -0.000342 -0.14 -0.66 198. D(C 33,C 22,C 21,C 35) -5.52 -0.000684 -0.26 -5.77 199. D(C 33,C 22,C 21,C 26) 179.60 -0.000631 -0.32 179.27 200. D(C 31,C 23,C 22,C 33) -2.89 0.000357 0.49 -2.39 201. D(C 31,C 23,C 22,C 21) 177.23 0.000074 0.31 177.53 202. D(C 24,C 23,C 22,C 33) -179.87 0.000745 0.28 -179.59 203. D(C 24,C 23,C 22,C 21) 0.25 0.000462 0.09 0.34 204. D(H 37,C 24,C 23,C 31) 2.47 -0.000172 -0.15 2.32 205. D(H 37,C 24,C 23,C 22) 179.48 -0.000414 0.03 179.51 206. D(C 25,C 24,C 23,C 31) -176.02 0.000212 -0.18 -176.20 207. D(C 25,C 24,C 23,C 22) 0.98 -0.000030 0.01 0.99 208. D(C 29,C 25,C 24,H 37) -1.48 -0.000515 -0.00 -1.48 209. D(C 29,C 25,C 24,C 23) 177.02 -0.000900 0.02 177.04 210. D(C 26,C 25,C 24,H 37) 179.57 -0.000133 -0.08 179.49 211. D(C 26,C 25,C 24,C 23) -1.94 -0.000518 -0.05 -2.00 212. D(C 27,C 26,C 25,C 29) 0.80 0.000544 -0.07 0.73 213. D(C 27,C 26,C 25,C 24) 179.75 0.000161 0.00 179.75 214. D(C 21,C 26,C 25,C 29) -177.27 0.001021 -0.07 -177.33 215. D(C 21,C 26,C 25,C 24) 1.68 0.000638 0.01 1.68 216. D(C 27,C 26,C 21,C 35) 6.45 0.000033 0.05 6.50 217. D(C 27,C 26,C 21,C 22) -178.45 0.000276 0.10 -178.35 218. D(C 25,C 26,C 21,C 35) -175.53 -0.000442 0.04 -175.49 219. D(C 25,C 26,C 21,C 22) -0.43 -0.000199 0.09 -0.34 220. D(O 39,C 35,C 21,C 26) -132.75 0.001096 -0.47 -133.22 221. D(O 39,C 35,C 21,C 22) 52.31 0.001015 -0.52 51.79 222. D(O 34,C 35,C 21,C 26) 47.08 0.000625 -0.50 46.58 223. D(O 34,C 35,C 21,C 22) -127.86 0.000544 -0.54 -128.41 224. D(C 0,H 38,H 20,O 39) 164.44 -0.000252 0.18 164.62 225. D(C 6,H 38,H 20,O 39) 108.57 -0.000453 0.13 108.71 226. D(H 10,H 38,H 20,O 39) -168.54 0.000228 0.18 -168.36 227. D(H 10,H 38,H 20,C 6) 82.89 0.000681 0.04 82.93 228. D(C 6,H 38,H 10,C 0) -59.02 0.000218 0.02 -59.01 229. D(H 20,H 38,H 10,C 0) -82.90 0.000394 0.01 -82.89 230. D(O 39,H 38,H 10,C 0) -118.70 -0.000072 -0.24 -118.94 231. D(H 10,H 38,C 6,C 5) 48.39 0.000350 0.07 48.45 232. D(H 20,H 38,C 6,C 7) -104.42 -0.000274 -0.06 -104.49 233. D(H 20,H 38,C 6,C 5) 134.03 -0.000179 0.00 134.04 234. D(O 39,H 38,C 6,H 20) 76.82 0.000347 -0.16 76.65 235. D(O 39,H 38,C 6,C 7) -27.61 0.000073 -0.23 -27.83 236. D(H 10,H 38,C 6,C 7) 169.93 0.000255 0.00 169.93 237. D(O 39,H 38,C 6,C 5) -149.15 0.000168 -0.16 -149.31 238. D(H 10,H 38,C 0,C 1) 103.37 -0.000066 -0.13 103.24 239. D(H 20,H 38,C 0,H 10) 84.14 0.000158 -0.02 84.12 240. D(O 39,H 38,H 20,C 6) -108.57 0.000453 -0.13 -108.71 241. D(H 20,H 38,C 0,C 5) -44.03 0.000219 -0.08 -44.12 242. D(H 20,H 38,C 0,C 1) -172.49 0.000092 -0.15 -172.64 243. D(O 39,H 38,C 0,H 10) 128.73 0.000345 -0.62 128.11 244. D(C 0,H 38,H 20,C 6) 55.87 0.000201 0.04 55.91 245. D(O 39,H 38,C 0,C 5) 0.56 0.000406 -0.68 -0.12 246. D(O 39,H 38,C 0,C 1) -127.90 0.000280 -0.74 -128.64 247. D(H 20,O 39,H 38,C 6) -20.87 0.000103 0.02 -20.85 248. D(H 20,O 39,H 38,H 10) 31.83 0.000405 0.19 32.02 249. D(C 35,O 39,H 38,C 6) 72.28 -0.000172 -0.52 71.76 250. D(C 35,O 39,H 38,H 10) 124.98 0.000131 -0.35 124.63 251. D(C 35,O 39,H 38,H 20) 93.15 -0.000275 -0.54 92.61 252. D(H 20,O 39,C 35,O 34) -116.44 0.000017 0.05 -116.39 253. D(H 20,O 39,C 35,C 21) 63.38 -0.000463 0.03 63.41 254. D(H 38,O 39,C 35,O 34) -179.04 -0.000177 0.03 -179.00 255. D(H 38,O 39,C 35,C 21) 0.79 -0.000658 0.01 0.80 256. D(C 35,O 39,H 38,C 0) 54.00 -0.000381 -0.01 53.99 257. D(H 38,O 39,H 20,C 6) 75.30 0.000409 -0.12 75.18 258. D(C 35,O 39,H 20,H 38) -109.24 -0.000374 -0.47 -109.71 259. D(C 35,O 39,H 20,C 6) -33.94 0.000035 -0.59 -34.53 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.217 %) Internal coordinates : 0.000 s ( 0.411 %) B/P matrices and projection : 0.014 s (47.688 %) Hessian update/contruction : 0.002 s ( 6.500 %) Making the step : 0.011 s (38.887 %) Converting the step to Cartesian: 0.001 s ( 2.555 %) Storing new data : 0.000 s ( 0.173 %) Checking convergence : 0.000 s ( 0.245 %) Final printing : 0.001 s ( 3.323 %) Total time : 0.029 s Time for energy+gradient : 63.475 s Time for complete geometry iter : 63.896 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.093778 1.477819 2.044701 C -2.319416 0.863620 1.940525 C -2.388411 -0.552364 1.884759 C -1.242478 -1.302300 1.868511 C 0.036808 -0.684482 1.887553 C 0.112493 0.730439 1.995857 C 1.394611 1.352268 2.032854 C 2.536381 0.602593 1.929238 C 2.458328 -0.808950 1.804616 C 1.241212 -1.437452 1.798183 H -1.085031 2.565429 2.174205 C -3.532193 1.766979 1.929894 O -3.472404 2.907002 2.294847 O -4.692955 1.238772 1.462815 H -4.553583 0.380582 1.046794 H -3.346713 -1.068631 1.868722 H -1.303102 -2.389978 1.840116 H 1.181973 -2.522729 1.714316 H 3.374263 -1.391832 1.716517 H 3.511867 1.085910 1.941552 H 1.447382 2.433243 2.153594 C 0.405502 1.242442 -1.275791 C -0.964143 0.966262 -1.236317 C -1.421296 -0.361404 -1.293151 C -0.518984 -1.412039 -1.381858 C 0.846971 -1.143684 -1.393518 C 1.312871 0.179274 -1.358540 C 2.736317 0.407358 -1.366599 N 3.885760 0.522055 -1.326662 C 1.774112 -2.246992 -1.420597 N 2.495600 -3.147454 -1.414894 C -2.832318 -0.634202 -1.197630 N -3.955950 -0.845787 -1.056647 C -1.948876 2.017634 -1.135364 O 1.743073 2.961646 -2.185118 C 0.944524 2.660273 -1.344486 N -2.803313 2.804139 -1.026988 H -0.874474 -2.438560 -1.417506 H -0.130311 3.164216 0.192700 O 0.500870 3.539515 -0.440171 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.066941 2.792673 3.863925 1 C 6.0000 0 12.011 -4.383061 1.632005 3.667060 2 C 6.0000 0 12.011 -4.513442 -1.043816 3.561678 3 C 6.0000 0 12.011 -2.347942 -2.460991 3.530974 4 C 6.0000 0 12.011 0.069557 -1.293483 3.566958 5 C 6.0000 0 12.011 0.212581 1.380329 3.771623 6 C 6.0000 0 12.011 2.635433 2.555416 3.841537 7 C 6.0000 0 12.011 4.793066 1.138737 3.645732 8 C 6.0000 0 12.011 4.645567 -1.528695 3.410230 9 C 6.0000 0 12.011 2.345551 -2.716391 3.398073 10 H 1.0000 0 1.008 -2.050411 4.847957 4.108653 11 C 6.0000 0 12.011 -6.674878 3.339107 3.646970 12 O 8.0000 0 15.999 -6.561892 5.493438 4.336633 13 O 8.0000 0 15.999 -8.868400 2.340940 2.764320 14 H 1.0000 0 1.008 -8.605024 0.719196 1.978154 15 H 1.0000 0 1.008 -6.324371 -2.019420 3.531372 16 H 1.0000 0 1.008 -2.462506 -4.516403 3.477316 17 H 1.0000 0 1.008 2.233606 -4.767268 3.239588 18 H 1.0000 0 1.008 6.376433 -2.630182 3.243747 19 H 1.0000 0 1.008 6.636467 2.052072 3.669001 20 H 1.0000 0 1.008 2.735155 4.598163 4.069702 21 C 6.0000 0 12.011 0.766288 2.347874 -2.410896 22 C 6.0000 0 12.011 -1.821966 1.825970 -2.336300 23 C 6.0000 0 12.011 -2.685861 -0.682955 -2.443701 24 C 6.0000 0 12.011 -0.980738 -2.668367 -2.611333 25 C 6.0000 0 12.011 1.600543 -2.161250 -2.633366 26 C 6.0000 0 12.011 2.480966 0.338779 -2.567268 27 C 6.0000 0 12.011 5.170890 0.769795 -2.582498 28 N 7.0000 0 14.007 7.343023 0.986541 -2.507028 29 C 6.0000 0 12.011 3.352585 -4.246199 -2.684539 30 N 7.0000 0 14.007 4.716000 -5.947825 -2.673762 31 C 6.0000 0 12.011 -5.352305 -1.198468 -2.263192 32 N 7.0000 0 14.007 -7.475662 -1.598306 -1.996773 33 C 6.0000 0 12.011 -3.682842 3.812775 -2.145527 34 O 8.0000 0 15.999 3.293931 5.596699 -4.129274 35 C 6.0000 0 12.011 1.784892 5.027188 -2.540710 36 N 7.0000 0 14.007 -5.297495 5.299054 -1.940726 37 H 1.0000 0 1.008 -1.652517 -4.608210 -2.678699 38 H 1.0000 0 1.008 -0.246252 5.979501 0.364151 39 O 8.0000 0 15.999 0.946507 6.688714 -0.831803 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.374875106901 0.00000000 0.00000000 C 2 1 0 1.418759928610 119.48441447 0.00000000 C 3 2 1 1.369610035997 120.41511175 356.81489506 C 4 3 2 1.420786512050 121.00402585 359.09140878 C 1 2 3 1.419877987606 121.30483985 4.83461265 C 6 1 2 1.425435718188 122.25085808 176.70904690 C 7 6 1 1.369812631577 120.59785888 182.65524213 C 8 7 6 1.419182464476 120.34041261 358.99743506 C 9 8 7 1.369827564862 120.37305025 359.43750183 H 1 2 3 1.095327606385 117.36524409 185.27153272 C 2 1 3 1.512283105712 116.65269698 178.39923361 O 12 2 1 1.198506544577 121.73909090 343.41235347 O 12 2 1 1.358136108484 117.09725798 162.15789215 H 14 12 2 0.963840078188 111.78624221 349.90694072 H 3 2 1 1.088637598714 121.11058203 175.90699126 H 4 3 2 1.089735542953 120.01873692 179.11854604 H 10 9 8 1.090123813589 120.35943603 180.72626349 H 9 8 7 1.089242625088 119.54455665 179.60006352 H 8 7 6 1.088723379526 120.19988946 178.97649507 H 7 6 1 1.088976800211 118.65255738 3.17053206 C 6 1 2 3.324406890400 91.58532841 93.92279374 C 22 6 1 1.397770183992 81.68653582 317.17373010 C 23 22 6 1.405317265706 120.28378008 274.12480582 C 24 23 22 1.387756912703 120.41880591 0.34118055 C 25 24 23 1.392114883839 119.50981276 0.98699653 C 22 6 1 1.400175384828 89.90457089 197.69819248 C 27 22 6 1.441626147958 121.33659180 262.07515314 N 28 27 22 1.155841971405 175.89131905 142.16694526 C 26 25 24 1.441391831077 118.93014706 177.02474792 N 30 26 25 1.153867076508 178.09238134 314.50166619 C 24 23 22 1.440320895393 119.66567284 177.52433995 N 32 24 23 1.152038989525 176.76149182 279.73770288 C 23 22 6 1.444047496536 121.75725682 94.04363117 O 22 6 1 2.360430962228 122.76831861 96.57982179 C 35 22 6 1.197984895498 33.77008263 316.33970121 N 34 23 22 1.166361259501 175.56712156 198.10283299 H 25 24 23 1.086917137599 120.29471488 179.49894197 H 36 35 22 1.942207469264 149.20331687 178.85667748 O 39 36 35 0.969414908418 39.05251980 1.69197683 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598137420388 0.00000000 0.00000000 C 2 1 0 2.681067714855 119.48441447 0.00000000 C 3 2 1 2.588187878303 120.41511175 356.81489506 C 4 3 2 2.684897402544 121.00402585 359.09140878 C 1 2 3 2.683180540158 121.30483985 4.83461265 C 6 1 2 2.693683128884 122.25085808 176.70904690 C 7 6 1 2.588570728466 120.59785888 182.65524213 C 8 7 6 2.681866191924 120.34041261 358.99743506 C 9 8 7 2.588598948286 120.37305025 359.43750183 H 1 2 3 2.069869202991 117.36524409 185.27153272 C 2 1 3 2.857800906752 116.65269698 178.39923361 O 12 2 1 2.264849138963 121.73909090 343.41235347 O 12 2 1 2.566505297625 117.09725798 162.15789215 H 14 12 2 1.821393784672 111.78624221 349.90694072 H 3 2 1 2.057226920658 121.11058203 175.90699126 H 4 3 2 2.059301734581 120.01873692 179.11854604 H 10 9 8 2.060035459749 120.35943603 180.72626349 H 9 8 7 2.058370254810 119.54455665 179.60006352 H 8 7 6 2.057389022902 120.19988946 178.97649507 H 7 6 1 2.057867918592 118.65255738 3.17053206 C 6 1 2 6.282218580577 91.58532841 93.92279374 C 22 6 1 2.641402845905 81.68653582 317.17373010 C 23 22 6 2.655664763454 120.28378008 274.12480582 C 24 23 22 2.622480505466 120.41880591 0.34118055 C 25 24 23 2.630715877411 119.50981276 0.98699653 C 22 6 1 2.645948016783 89.90457089 197.69819248 C 27 22 6 2.724278607141 121.33659180 262.07515314 N 28 27 22 2.184224780047 175.89131905 142.16694526 C 26 25 24 2.723835812407 118.93014706 177.02474792 N 30 26 25 2.180492769549 178.09238134 314.50166619 C 24 23 22 2.721812037257 119.66567284 177.52433995 N 32 24 23 2.177038185802 176.76149182 279.73770288 C 23 22 6 2.728854292828 121.75725682 94.04363117 O 22 6 1 4.460568076639 122.76831861 96.57982179 C 35 22 6 2.263863365065 33.77008263 316.33970121 N 34 23 22 2.204103353672 175.56712156 198.10283299 H 25 24 23 2.053975720328 120.29471488 179.49894197 H 36 35 22 3.670240212166 149.20331687 178.85667748 O 39 36 35 1.831928687051 39.05251980 1.69197683 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18262 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48062 la=0 lb=0: 4882 shell pairs la=1 lb=0: 6578 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2482 shell pairs la=2 lb=1: 1746 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.11 MB left = 4066.89 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2839.889530251083 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.298e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209829 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26503 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59225 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129895 Total number of batches ... 1036 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3077717813757772 0.00e+00 5.52e-04 8.40e-03 3.53e-02 0.700 4.0 2 -1364.3087788976472439 -1.01e-03 4.67e-04 7.65e-03 2.88e-02 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3095947351421273 -8.16e-04 4.06e-04 7.09e-03 2.28e-02 0.700 1.9 4 -1364.3102311363163608 -6.36e-04 1.12e-03 1.92e-02 1.71e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3120695272609737 -1.84e-03 1.80e-04 1.64e-03 2.21e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3120898917350132 -2.04e-05 1.10e-04 9.70e-04 3.75e-04 4.1 7 -1364.3120948572322959 -4.97e-06 9.48e-05 8.31e-04 1.43e-04 3.0 8 -1364.3120955894873987 -7.32e-07 2.35e-05 2.08e-04 5.06e-05 2.8 9 -1364.3120959153529839 -3.26e-07 1.34e-05 1.03e-04 2.08e-05 2.6 10 -1364.3120959553198190 -4.00e-08 4.50e-06 5.11e-05 9.71e-06 2.9 11 -1364.3120959651960220 -9.88e-09 2.67e-06 2.77e-05 6.29e-06 2.4 12 -1364.3120959682864850 -3.09e-09 1.23e-06 1.15e-05 2.74e-06 2.1 13 -1364.3120959683419642 -5.55e-11 6.15e-07 4.79e-06 1.42e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.700 sec) Old exchange energy : -55.871114856 Eh New exchange energy : -55.871179473 Eh Exchange energy change after final integration : -0.000064617 Eh Total energy after final integration : -1364.312160586 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31216058569294 Eh -37124.82128 eV Components: Nuclear Repulsion : 2839.88953025108276 Eh 77277.32282 eV Electronic Energy : -4204.20162621969939 Eh -114402.14234 eV One Electron Energy: -7494.45258764446862 Eh -203934.42274 eV Two Electron Energy: 3290.25096142476968 Eh 89532.28039 eV Virial components: Potential Energy : -2721.66941066973959 Eh -74060.38982 eV Kinetic Energy : 1357.35725008404643 Eh 36935.56854 eV Virial Ratio : 2.00512386146036 DFT components: N(Alpha) : 100.999668053731 electrons N(Beta) : 100.999668053731 electrons N(Total) : 201.999336107462 electrons E(X) : -120.647925439235 Eh E(C) : -8.583233630698 Eh E(XC) : -129.231159069934 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.5479e-11 Tolerance : 1.0000e-09 Last MAX-Density change ... 4.7862e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.1475e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 2.2122e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.4247e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.5707e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 42.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.2 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6296, 0.9826, 0.2132) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110379457 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.422540043004 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.2 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000107127 0.000649913 0.001311929 2 C : -0.000602643 0.000190863 0.001176207 3 C : -0.000570947 -0.000793067 0.001098151 4 C : -0.000489267 -0.001087969 0.001087542 5 C : 0.000037440 -0.000707575 0.001317361 6 C : 0.000223905 0.000379754 0.001408720 7 C : 0.000743985 0.000709177 0.001185913 8 C : 0.000958558 0.000269437 0.000957725 9 C : 0.000919454 -0.000431590 0.000994086 10 C : 0.000556933 -0.000964161 0.001113089 11 H : -0.000032714 0.000283728 0.000233832 12 C : -0.000858691 0.000519932 0.000595276 13 O : -0.000387320 0.000611529 0.000467604 14 O : -0.000922712 0.000091993 0.000256112 15 H : -0.000297649 0.000100543 0.000065784 16 H : -0.000187512 -0.000242168 0.000167858 17 H : -0.000119765 -0.000301208 0.000143853 18 H : 0.000094523 -0.000296508 0.000179381 19 H : 0.000230720 -0.000127256 0.000120045 20 H : 0.000218132 0.000106646 0.000114019 21 H : 0.000174104 0.000232874 0.000193193 22 C : 0.000186670 0.000633209 -0.001195417 23 C : -0.000427174 0.000300154 -0.001342007 24 C : -0.000527350 -0.000487024 -0.001302571 25 C : -0.000292213 -0.000909356 -0.001096965 26 C : 0.000141101 -0.000741580 -0.001129513 27 C : 0.000502025 -0.000073387 -0.001235172 28 C : 0.001182399 0.000157046 -0.000790285 29 N : 0.001202296 0.000169639 -0.000404961 30 C : 0.000399678 -0.001057488 -0.000667817 31 N : 0.000452607 -0.000939332 -0.000286331 32 C : -0.000922834 -0.000663102 -0.000971403 33 N : -0.001026187 -0.000659118 -0.000645409 34 C : -0.000703863 0.000929024 -0.001030758 35 O : 0.000277781 0.000751571 -0.000525034 36 C : 0.000343737 0.001098869 -0.000510615 37 N : -0.000653114 0.001038742 -0.000809735 38 H : -0.000093763 -0.000294674 -0.000148842 39 H : 0.000156848 0.000455947 -0.000117037 40 O : 0.000219951 0.001095975 0.000022189 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0075649060 RMS gradient ... 0.0006905783 MAX gradient ... 0.0014087199 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001046107 -0.001929973 0.000140885 2 C : 0.001141816 -0.000651904 0.000295068 3 C : 0.000840131 0.001283859 -0.000181611 4 C : -0.000521880 -0.000203518 0.000154534 5 C : -0.000051237 0.000464116 0.000174223 6 C : 0.000428087 -0.000273613 0.000329658 7 C : 0.001311646 0.000002122 -0.000048422 8 C : 0.000023145 -0.000496050 0.000101545 9 C : -0.000344558 0.000167091 0.000080964 10 C : 0.000307735 -0.000071176 0.000274544 11 H : -0.001273421 0.002277506 0.000344016 12 C : 0.005139289 0.007741428 0.004412408 13 O : 0.001891316 -0.002541489 -0.001709364 14 O : -0.006939859 -0.008725814 -0.006892425 15 H : -0.001050394 0.004877935 0.003593044 16 H : 0.001152942 -0.000844465 -0.000535673 17 H : -0.000021300 0.000197209 -0.000056727 18 H : -0.000061094 0.000031637 -0.000358127 19 H : 0.000118803 -0.000155975 -0.000031710 20 H : 0.000074571 -0.000056737 -0.000048682 21 H : -0.001163951 -0.000797015 0.000425698 22 C : -0.000004564 -0.000308736 0.000279445 23 C : 0.001178336 -0.001435303 -0.000781784 24 C : 0.000048516 -0.000136281 -0.000463644 25 C : -0.000124074 0.000324206 -0.000292873 26 C : 0.000025697 0.000521428 -0.000031739 27 C : -0.000316131 -0.000405594 0.000057575 28 C : -0.004531421 -0.000711317 -0.000729101 29 N : 0.004371306 0.000523396 0.000404477 30 C : 0.001010948 -0.001485639 0.000041525 31 N : -0.001066349 0.001522704 0.000111029 32 C : -0.006032765 -0.000918044 0.001255314 33 N : 0.006588513 0.000926612 -0.001130677 34 C : 0.019499561 -0.015906468 -0.002215987 35 O : 0.001611752 0.001061555 -0.002594636 36 C : -0.002118956 -0.000461329 0.002357296 37 N : -0.021143783 0.016823029 0.003270647 38 H : -0.000010842 0.000001113 -0.000034648 39 H : 0.000920057 0.002299278 0.000777941 40 O : 0.000138517 -0.002529781 -0.000744002 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0000174402 0.0001698885 -0.0003622426 Norm of the Cartesian gradient ... 0.0436244259 RMS gradient ... 0.0039823470 MAX gradient ... 0.0211437834 ------- TIMINGS ------- Total SCF gradient time .... 16.713 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.8%) RI-J Coulomb gradient .... 0.945 sec ( 5.7%) COSX gradient .... 14.177 sec ( 84.8%) XC gradient .... 1.422 sec ( 8.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.422540043 Eh Current gradient norm .... 0.043624426 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.926720167 Lowest eigenvalues of augmented Hessian: -0.001740068 -0.000704255 0.000014418 0.000321261 0.001152148 Length of the computed step .... 0.405464599 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.001786 iter: 5 x= -0.010572 g= 2.027984 f(x)= 0.005323 iter: 10 x= -0.012279 g= 0.745767 f(x)= 0.000000 The output lambda is .... -0.012279 (10 iterations) The final length of the internal step .... 0.100000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0062136977 Transforming coordinates: Iter 0: RMS(Cart)= 0.0173386169 RMS(Int)= 0.6757463194 Iter 5: RMS(Cart)= 0.0000346575 RMS(Int)= 0.0000190089 Iter 10: RMS(Cart)= 0.0000013158 RMS(Int)= 0.0000007476 done Storing new coordinates .... done The predicted energy change is .... -0.000782560 Previously predicted energy change .... -0.000981177 Actually observed energy change .... 0.000154030 Ratio of predicted to observed change .... 0.156984624 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001540296 0.0000050000 NO RMS gradient 0.0020523183 0.0001000000 NO MAX gradient 0.0271369218 0.0003000000 NO RMS step 0.0062136977 0.0020000000 NO MAX step 0.0387544575 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0125 Max(Angles) 2.22 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 ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3749 -0.001501 0.0005 1.3753 2. B(C 2,C 1) 1.4188 -0.000077 0.0003 1.4191 3. B(C 3,C 2) 1.3696 -0.000480 0.0007 1.3703 4. B(C 4,C 3) 1.4208 -0.000413 0.0002 1.4210 5. B(C 5,C 4) 1.4211 -0.000643 0.0003 1.4213 6. B(C 5,C 0) 1.4199 0.000582 0.0003 1.4202 7. B(C 6,C 5) 1.4254 -0.000251 0.0003 1.4258 8. B(C 7,C 6) 1.3698 0.000310 -0.0000 1.3698 9. B(C 8,C 7) 1.4192 -0.000231 -0.0000 1.4192 10. B(C 9,C 8) 1.3698 -0.000362 0.0002 1.3700 11. B(C 9,C 4) 1.4232 0.000266 0.0001 1.4233 12. B(H 10,C 0) 1.0953 0.001197 0.0018 1.0971 13. B(C 11,C 1) 1.5123 0.001580 0.0008 1.5131 14. B(O 12,C 11) 1.1985 -0.002846 -0.0008 1.1977 15. B(O 13,C 11) 1.3581 0.009464 -0.0123 1.3458 16. B(H 14,O 13) 0.9638 -0.006043 0.0038 0.9677 17. B(H 15,C 2) 1.0886 -0.000649 0.0006 1.0893 18. B(H 16,C 3) 1.0897 -0.000194 0.0005 1.0902 19. B(H 17,C 9) 1.0901 -0.000022 -0.0003 1.0899 20. B(H 18,C 8) 1.0892 0.000185 -0.0001 1.0891 21. B(H 19,C 7) 1.0887 0.000041 0.0001 1.0888 22. B(H 20,C 6) 1.0890 -0.000197 0.0000 1.0890 23. B(C 22,C 21) 1.3978 0.001066 0.0019 1.3996 24. B(C 23,C 22) 1.4053 0.000061 0.0007 1.4060 25. B(C 24,C 23) 1.3878 -0.000924 0.0009 1.3887 26. B(C 25,C 24) 1.3921 -0.000960 0.0005 1.3927 27. B(C 26,C 25) 1.4030 -0.000783 0.0007 1.4037 28. B(C 26,C 21) 1.4002 0.000197 0.0008 1.4010 29. B(C 27,C 26) 1.4416 -0.000190 0.0001 1.4418 30. B(N 28,C 27) 1.1558 0.004414 -0.0016 1.1542 31. B(C 29,C 25) 1.4414 -0.000137 0.0007 1.4421 32. B(C 29,H 17) 3.2022 0.000978 0.0012 3.2034 33. B(N 30,C 29) 1.1539 -0.001854 0.0007 1.1546 34. B(C 31,C 23) 1.4403 -0.000494 0.0011 1.4415 35. B(N 32,H 15) 2.9964 -0.000268 -0.0017 2.9948 36. B(N 32,C 31) 1.1520 -0.006718 0.0026 1.1547 37. B(C 33,C 22) 1.4440 0.001852 -0.0009 1.4432 38. B(C 35,O 34) 1.1980 0.003162 -0.0041 1.1939 39. B(C 35,C 21) 1.5184 0.000960 0.0011 1.5195 40. B(N 36,C 33) 1.1664 0.027137 -0.0125 1.1539 41. B(H 37,C 24) 1.0869 0.000003 0.0004 1.0874 42. B(H 38,C 0) 2.6837 -0.000487 0.0051 2.6887 43. B(H 38,C 6) 2.9991 0.000275 0.0015 3.0006 44. B(H 38,H 10) 2.2796 0.000019 -0.0014 2.2782 45. B(H 38,H 20) 2.6208 0.000571 0.0007 2.6215 46. B(O 39,H 20) 2.9744 -0.000249 -0.0053 2.9692 47. B(O 39,H 38) 0.9694 -0.001268 -0.0008 0.9686 48. B(O 39,C 35) 1.3370 -0.000462 -0.0004 1.3367 49. A(C 1,C 0,H 38) 123.26 -0.000607 0.24 123.50 50. A(C 5,C 0,H 10) 121.33 0.000111 -0.19 121.14 51. A(C 5,C 0,H 38) 90.12 -0.000154 0.09 90.21 52. A(C 1,C 0,H 10) 117.37 -0.000588 0.12 117.48 53. A(H 10,C 0,H 38) 56.96 0.000322 -0.30 56.66 54. A(C 1,C 0,C 5) 121.30 0.000480 0.07 121.38 55. A(C 0,C 1,C 2) 119.48 -0.000691 -0.13 119.35 56. A(C 0,C 1,C 11) 116.65 -0.002410 0.15 116.80 57. A(C 2,C 1,C 11) 123.84 0.003113 -0.02 123.82 58. A(C 3,C 2,H 15) 118.47 -0.001629 -0.13 118.34 59. A(C 1,C 2,C 3) 120.42 0.000508 0.07 120.48 60. A(C 1,C 2,H 15) 121.11 0.001128 0.06 121.17 61. A(C 2,C 3,C 4) 121.00 0.000066 0.01 121.02 62. A(C 4,C 3,H 16) 118.98 -0.000001 -0.00 118.97 63. A(C 2,C 3,H 16) 120.02 -0.000065 -0.01 120.01 64. A(C 5,C 4,C 9) 119.11 0.000245 -0.02 119.09 65. A(C 3,C 4,C 9) 122.08 0.000142 0.10 122.17 66. A(C 3,C 4,C 5) 118.81 -0.000388 -0.07 118.74 67. A(C 0,C 5,C 4) 118.78 0.000000 0.03 118.81 68. A(C 0,C 5,C 6) 122.25 0.000207 -0.09 122.16 69. A(C 4,C 5,C 6) 118.96 -0.000213 0.07 119.03 70. A(C 5,C 6,H 20) 118.65 -0.000237 0.22 118.87 71. A(C 7,C 6,H 20) 120.75 0.000092 -0.13 120.62 72. A(H 20,C 6,H 38) 59.53 0.000139 -0.04 59.50 73. A(C 7,C 6,H 38) 135.08 -0.000259 -0.03 135.05 74. A(C 5,C 6,H 38) 77.90 -0.000270 0.22 78.11 75. A(C 5,C 6,C 7) 120.60 0.000148 -0.09 120.51 76. A(C 6,C 7,H 19) 120.20 0.000124 -0.02 120.18 77. A(C 6,C 7,C 8) 120.34 -0.000072 0.05 120.39 78. A(C 8,C 7,H 19) 119.46 -0.000052 -0.03 119.43 79. A(C 9,C 8,H 18) 120.08 -0.000038 0.02 120.10 80. A(C 7,C 8,C 9) 120.37 -0.000062 0.01 120.39 81. A(C 7,C 8,H 18) 119.54 0.000100 -0.03 119.51 82. A(C 4,C 9,C 8) 120.59 -0.000040 -0.02 120.57 83. A(C 4,C 9,H 17) 119.05 0.000182 0.03 119.08 84. A(C 8,C 9,H 17) 120.36 -0.000146 -0.01 120.35 85. A(C 0,H 10,H 38) 99.29 -0.000667 0.33 99.62 86. A(C 1,C 11,O 13) 117.10 0.000925 0.26 117.36 87. A(C 1,C 11,O 12) 121.74 -0.002509 0.23 121.97 88. A(O 12,C 11,O 13) 121.15 0.001565 -0.48 120.67 89. A(C 11,O 13,H 14) 111.79 0.000018 0.43 112.22 90. A(H 38,H 20,O 39) 18.60 -0.000211 0.05 18.65 91. A(C 6,H 20,O 39) 104.90 -0.000290 0.17 105.07 92. A(C 6,H 20,H 38) 99.48 -0.000089 0.05 99.53 93. A(C 26,C 21,C 35) 118.44 -0.002212 -0.21 118.23 94. A(C 22,C 21,C 35) 122.25 0.003103 0.24 122.50 95. A(C 22,C 21,C 26) 119.12 -0.000879 -0.02 119.10 96. A(C 23,C 22,C 33) 117.96 -0.002623 0.29 118.25 97. A(C 21,C 22,C 33) 121.76 0.003138 -0.25 121.51 98. A(C 21,C 22,C 23) 120.28 -0.000515 -0.04 120.24 99. A(C 24,C 23,C 31) 119.86 -0.000801 -0.18 119.68 100. A(C 22,C 23,C 31) 119.67 0.000065 0.16 119.82 101. A(C 22,C 23,C 24) 120.42 0.000729 0.02 120.44 102. A(C 25,C 24,H 37) 120.18 0.000078 -0.01 120.17 103. A(C 23,C 24,H 37) 120.29 0.000043 -0.02 120.27 104. A(C 23,C 24,C 25) 119.51 -0.000128 0.03 119.54 105. A(C 26,C 25,C 29) 120.57 0.000115 -0.02 120.56 106. A(C 24,C 25,C 29) 118.93 -0.000152 0.05 118.98 107. A(C 24,C 25,C 26) 120.49 0.000032 -0.03 120.46 108. A(C 25,C 26,C 27) 118.48 -0.000480 -0.05 118.44 109. A(C 21,C 26,C 27) 121.34 -0.000277 0.00 121.34 110. A(C 21,C 26,C 25) 120.15 0.000742 0.05 120.20 111. L(C 26,C 27,N 28,C 21, 2) 174.19 -0.000112 0.26 174.45 112. L(C 26,C 27,N 28,C 21, 1) 183.13 -0.000278 0.09 183.23 113. L(C 25,C 29,N 30,C 24, 2) 182.62 0.000071 -0.17 182.45 114. L(C 25,C 29,N 30,C 24, 1) 178.64 0.000257 0.04 178.68 115. L(C 23,C 31,N 32,C 24, 2) 173.40 0.000315 -0.62 172.79 116. L(C 23,C 31,N 32,C 24, 1) 180.23 -0.000529 -0.27 179.95 117. L(C 22,C 33,N 36,C 21, 2) 183.33 0.000402 -0.63 182.70 118. L(C 22,C 33,N 36,C 21, 1) 184.18 0.004162 -2.22 181.96 119. A(O 34,C 35,O 39) 122.03 -0.001064 -0.07 121.96 120. A(C 21,C 35,O 39) 117.75 0.001892 -0.02 117.73 121. A(C 21,C 35,O 34) 120.22 -0.000831 0.09 120.31 122. A(C 0,H 38,C 6) 51.65 0.000120 -0.07 51.58 123. A(C 0,H 38,H 10) 23.75 0.000345 -0.03 23.72 124. A(C 0,H 38,H 20) 61.61 -0.000001 -0.01 61.60 125. A(C 0,H 38,O 39) 158.06 -0.000187 -0.19 157.87 126. A(C 6,H 38,H 10) 61.37 0.000341 -0.11 61.26 127. A(C 6,H 38,H 20) 20.99 -0.000050 -0.01 20.97 128. A(C 6,H 38,O 39) 107.66 -0.000271 -0.24 107.42 129. A(H 10,H 38,H 20) 61.87 0.000108 -0.04 61.83 130. A(H 10,H 38,O 39) 160.37 -0.000093 -0.42 159.94 131. A(H 20,H 38,O 39) 101.80 -0.000094 -0.38 101.42 132. A(H 20,O 39,H 38) 59.60 0.000305 0.34 59.94 133. A(H 20,O 39,C 35) 103.86 -0.000295 -0.45 103.41 134. A(C 35,O 39,H 38) 113.77 0.000361 -0.45 113.31 135. D(C 2,C 1,C 0,C 5) 4.83 0.000278 0.14 4.97 136. D(C 2,C 1,C 0,H 38) 118.52 -0.000064 0.58 119.10 137. D(C 11,C 1,C 0,H 10) 3.67 0.000383 0.12 3.79 138. D(C 2,C 1,C 0,H 10) -174.73 -0.000129 0.33 -174.40 139. D(C 11,C 1,C 0,C 5) -176.77 0.000790 -0.08 -176.84 140. D(C 3,C 2,C 1,C 0) -3.19 -0.000356 -0.24 -3.43 141. D(H 15,C 2,C 1,C 0) 175.91 0.000172 -0.30 175.61 142. D(H 15,C 2,C 1,C 11) -2.37 -0.000280 -0.06 -2.43 143. D(C 3,C 2,C 1,C 11) 178.54 -0.000808 -0.01 178.53 144. D(C 4,C 3,C 2,H 15) 179.98 -0.000420 0.17 180.15 145. D(H 16,C 3,C 2,C 1) 179.12 0.000401 0.00 179.12 146. D(H 16,C 3,C 2,H 15) 0.00 -0.000137 0.06 0.06 147. D(C 4,C 3,C 2,C 1) -0.91 0.000118 0.12 -0.79 148. D(C 5,C 4,C 3,C 2) 3.31 0.000188 0.11 3.42 149. D(C 5,C 4,C 3,H 16) -176.72 -0.000092 0.22 -176.49 150. D(C 9,C 4,C 3,C 2) -176.52 0.000527 -0.03 -176.55 151. D(C 9,C 4,C 3,H 16) 3.45 0.000247 0.09 3.54 152. D(C 6,C 5,C 0,H 10) -3.75 0.000015 -0.04 -3.79 153. D(C 0,C 5,C 4,C 9) 178.16 -0.000602 -0.07 178.08 154. D(C 6,C 5,C 4,C 3) 179.19 0.000122 -0.28 178.91 155. D(C 6,C 5,C 4,C 9) -0.97 -0.000207 -0.15 -1.12 156. D(C 0,C 5,C 4,C 3) -1.68 -0.000273 -0.21 -1.89 157. D(C 4,C 5,C 0,H 38) -132.42 0.000659 -0.33 -132.75 158. D(C 4,C 5,C 0,H 10) 177.15 0.000427 -0.12 177.03 159. D(C 6,C 5,C 0,C 1) 176.71 -0.000405 0.16 176.87 160. D(C 4,C 5,C 0,C 1) -2.39 0.000007 0.08 -2.31 161. D(H 38,C 6,C 5,C 0) -41.75 -0.000131 0.18 -41.56 162. D(H 20,C 6,C 5,C 0) 3.17 0.000002 0.16 3.34 163. D(H 20,C 6,C 5,C 4) -177.73 -0.000409 0.25 -177.49 164. D(C 7,C 6,C 5,C 4) 1.75 -0.000107 0.18 1.94 165. D(C 7,C 6,C 5,C 0) -177.34 0.000304 0.10 -177.24 166. D(H 19,C 7,C 6,H 20) -1.55 0.000230 -0.07 -1.62 167. D(H 19,C 7,C 6,C 5) 178.98 -0.000077 -0.00 178.97 168. D(C 8,C 7,C 6,H 38) -105.36 0.000728 -0.30 -105.66 169. D(C 8,C 7,C 6,H 20) 178.47 0.000538 -0.13 178.34 170. D(C 8,C 7,C 6,C 5) -1.00 0.000231 -0.07 -1.07 171. D(H 18,C 8,C 7,H 19) -0.38 -0.000040 -0.04 -0.42 172. D(H 18,C 8,C 7,C 6) 179.60 -0.000345 0.03 179.63 173. D(C 9,C 8,C 7,H 19) 179.46 0.000266 -0.14 179.31 174. D(C 9,C 8,C 7,C 6) -0.56 -0.000040 -0.08 -0.64 175. D(H 17,C 9,C 8,H 18) 0.56 -0.000385 0.14 0.70 176. D(C 4,C 9,C 8,H 18) -178.82 0.000024 0.01 -178.82 177. D(C 4,C 9,C 8,C 7) 1.34 -0.000283 0.11 1.45 178. D(H 17,C 9,C 4,C 5) -179.95 0.000809 -0.12 -180.07 179. D(H 17,C 9,C 4,C 3) -0.12 0.000468 0.01 -0.11 180. D(H 17,C 9,C 8,C 7) -179.27 -0.000693 0.24 -179.03 181. D(C 8,C 9,C 4,C 3) 179.28 0.000062 0.14 179.42 182. D(C 8,C 9,C 4,C 5) -0.56 0.000403 0.00 -0.55 183. D(H 38,H 10,C 0,C 5) 66.85 -0.000039 0.04 66.89 184. D(H 38,H 10,C 0,C 1) -113.58 0.000369 -0.15 -113.74 185. D(O 12,C 11,C 1,C 2) 161.73 0.001704 -1.74 160.00 186. D(O 12,C 11,C 1,C 0) -16.59 0.001239 -1.51 -18.10 187. D(O 13,C 11,C 1,C 2) -19.52 0.000745 -1.28 -20.80 188. D(O 13,C 11,C 1,C 0) 162.16 0.000281 -1.06 161.10 189. D(H 14,O 13,C 11,O 12) 168.66 0.000443 0.14 168.80 190. D(H 14,O 13,C 11,C 1) -10.09 0.001450 -0.29 -10.39 191. D(O 39,H 20,C 6,C 5) -71.44 0.000186 -0.08 -71.53 192. D(O 39,H 20,C 6,C 7) 109.07 -0.000117 -0.02 109.05 193. D(O 39,H 20,C 6,H 38) -18.22 0.000177 -0.02 -18.24 194. D(H 38,H 20,C 6,C 7) 127.29 -0.000295 -0.00 127.29 195. D(H 38,H 20,C 6,C 5) -53.22 0.000008 -0.06 -53.29 196. D(C 23,C 22,C 21,C 35) 174.32 -0.000419 0.47 174.79 197. D(C 23,C 22,C 21,C 26) -0.65 -0.000464 0.22 -0.44 198. D(C 33,C 22,C 21,C 35) -5.76 -0.000891 0.79 -4.96 199. D(C 33,C 22,C 21,C 26) 179.26 -0.000936 0.54 179.80 200. D(C 31,C 23,C 22,C 33) -2.40 0.000826 -0.52 -2.91 201. D(C 31,C 23,C 22,C 21) 177.52 0.000376 -0.20 177.32 202. D(C 24,C 23,C 22,C 33) -179.58 0.001027 -0.50 -180.08 203. D(C 24,C 23,C 22,C 21) 0.34 0.000577 -0.19 0.15 204. D(H 37,C 24,C 23,C 31) 2.32 -0.000234 0.09 2.41 205. D(H 37,C 24,C 23,C 22) 179.50 -0.000412 0.09 179.59 206. D(C 25,C 24,C 23,C 31) -176.19 0.000110 -0.03 -176.22 207. D(C 25,C 24,C 23,C 22) 0.99 -0.000067 -0.03 0.96 208. D(C 29,C 25,C 24,H 37) -1.49 -0.000511 0.18 -1.31 209. D(C 29,C 25,C 24,C 23) 177.02 -0.000856 0.30 177.32 210. D(C 26,C 25,C 24,H 37) 179.49 -0.000196 0.11 179.59 211. D(C 26,C 25,C 24,C 23) -2.00 -0.000541 0.23 -1.77 212. D(C 27,C 26,C 25,C 29) 0.73 0.000513 -0.25 0.48 213. D(C 27,C 26,C 25,C 24) 179.74 0.000189 -0.18 179.56 214. D(C 21,C 26,C 25,C 29) -177.32 0.000979 -0.27 -177.59 215. D(C 21,C 26,C 25,C 24) 1.69 0.000656 -0.20 1.49 216. D(C 27,C 26,C 21,C 35) 6.49 0.000034 -0.31 6.18 217. D(C 27,C 26,C 21,C 22) -178.34 0.000344 -0.04 -178.39 218. D(C 25,C 26,C 21,C 35) -175.52 -0.000449 -0.29 -175.81 219. D(C 25,C 26,C 21,C 22) -0.35 -0.000139 -0.02 -0.37 220. D(O 39,C 35,C 21,C 26) -133.19 0.001181 -0.25 -133.44 221. D(O 39,C 35,C 21,C 22) 51.80 0.001074 -0.51 51.29 222. D(O 34,C 35,C 21,C 26) 46.59 0.000412 -0.32 46.27 223. D(O 34,C 35,C 21,C 22) -128.42 0.000305 -0.58 -129.00 224. D(C 0,H 38,H 20,O 39) 164.63 -0.000184 0.16 164.79 225. D(C 6,H 38,H 20,O 39) 108.71 -0.000491 0.35 109.07 226. D(H 10,H 38,H 20,O 39) -168.35 0.000195 0.13 -168.22 227. D(H 10,H 38,H 20,C 6) 82.93 0.000687 -0.22 82.72 228. D(C 6,H 38,H 10,C 0) -59.01 0.000231 -0.07 -59.08 229. D(H 20,H 38,H 10,C 0) -82.90 0.000333 -0.06 -82.96 230. D(O 39,H 38,H 10,C 0) -118.93 -0.000180 0.37 -118.56 231. D(H 10,H 38,C 6,C 5) 48.45 0.000366 -0.07 48.39 232. D(H 20,H 38,C 6,C 7) -104.48 -0.000347 0.21 -104.28 233. D(H 20,H 38,C 6,C 5) 134.04 -0.000187 0.12 134.16 234. D(O 39,H 38,C 6,H 20) 76.65 0.000421 -0.49 76.16 235. D(O 39,H 38,C 6,C 7) -27.83 0.000075 -0.28 -28.12 236. D(H 10,H 38,C 6,C 7) 169.93 0.000207 0.02 169.95 237. D(O 39,H 38,C 6,C 5) -149.31 0.000234 -0.37 -149.68 238. D(H 10,H 38,C 0,C 1) 103.25 -0.000286 -0.13 103.11 239. D(H 20,H 38,C 0,H 10) 84.12 0.000168 -0.06 84.06 240. D(O 39,H 38,H 20,C 6) -108.71 0.000491 -0.35 -109.07 241. D(H 20,H 38,C 0,C 5) -44.12 0.000060 0.10 -44.02 242. D(H 20,H 38,C 0,C 1) -172.64 -0.000118 -0.19 -172.83 243. D(O 39,H 38,C 0,H 10) 128.10 0.000384 -1.12 126.98 244. D(C 0,H 38,H 20,C 6) 55.91 0.000308 -0.19 55.72 245. D(O 39,H 38,C 0,C 5) -0.14 0.000277 -0.96 -1.09 246. D(O 39,H 38,C 0,C 1) -128.65 0.000098 -1.26 -129.91 247. D(H 20,O 39,H 38,C 6) -20.85 0.000019 0.09 -20.77 248. D(H 20,O 39,H 38,H 10) 32.00 0.000464 -0.45 31.55 249. D(C 35,O 39,H 38,C 6) 71.74 -0.000423 -0.09 71.65 250. D(C 35,O 39,H 38,H 10) 124.59 0.000023 -0.63 123.96 251. D(C 35,O 39,H 38,H 20) 92.59 -0.000442 -0.18 92.41 252. D(H 20,O 39,C 35,O 34) -116.42 -0.000171 0.41 -116.01 253. D(H 20,O 39,C 35,C 21) 63.35 -0.000955 0.34 63.69 254. D(H 38,O 39,C 35,O 34) -178.98 -0.000414 0.23 -178.75 255. D(H 38,O 39,C 35,C 21) 0.80 -0.001198 0.16 0.95 256. D(C 35,O 39,H 38,C 0) 53.97 -0.000605 0.78 54.75 257. D(H 38,O 39,H 20,C 6) 75.17 0.000393 -0.31 74.86 258. D(C 35,O 39,H 20,H 38) -109.66 -0.000593 0.25 -109.41 259. D(C 35,O 39,H 20,C 6) -34.49 -0.000199 -0.06 -34.56 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.252 %) Internal coordinates : 0.000 s ( 0.465 %) B/P matrices and projection : 0.012 s (48.896 %) Hessian update/contruction : 0.002 s ( 6.224 %) Making the step : 0.009 s (36.917 %) Converting the step to Cartesian: 0.001 s ( 2.603 %) Storing new data : 0.000 s ( 0.181 %) Checking convergence : 0.000 s ( 0.268 %) Final printing : 0.001 s ( 4.193 %) Total time : 0.025 s Time for energy+gradient : 65.362 s Time for complete geometry iter : 65.774 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.096091 1.471697 2.037226 C -2.322424 0.856897 1.938753 C -2.388687 -0.559881 1.892993 C -1.241549 -1.309224 1.875703 C 0.037579 -0.690363 1.886170 C 0.111114 0.725313 1.989316 C 1.391707 1.350917 2.024227 C 2.534219 0.602517 1.919536 C 2.459065 -0.809406 1.797554 C 1.243408 -1.441097 1.796332 H -1.084868 2.560918 2.165053 C -3.538214 1.757570 1.928222 O -3.491161 2.890946 2.312487 O -4.685962 1.241585 1.451110 H -4.550756 0.386761 1.018253 H -3.345969 -1.079567 1.886503 H -1.301481 -2.397599 1.855046 H 1.186967 -2.526707 1.718541 H 3.376324 -1.389898 1.709106 H 3.509010 1.087434 1.930049 H 1.445737 2.431765 2.145093 C 0.402754 1.247298 -1.274267 C -0.968822 0.971284 -1.235162 C -1.425400 -0.357602 -1.285654 C -0.522288 -1.409018 -1.371575 C 0.844227 -1.140903 -1.387483 C 1.310038 0.182832 -1.354765 C 2.733769 0.410058 -1.363299 N 3.881920 0.522482 -1.326180 C 1.772411 -2.244176 -1.418197 N 2.495561 -3.144263 -1.417152 C -2.836444 -0.635031 -1.186622 N -3.959880 -0.855161 -1.036018 C -1.948544 2.027403 -1.148187 O 1.753836 2.961033 -2.169703 C 0.948946 2.663761 -1.339578 N -2.759557 2.842813 -1.054422 H -0.878064 -2.436023 -1.403763 H -0.133255 3.167458 0.185877 O 0.502015 3.545804 -0.440092 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.071312 2.781104 3.849800 1 C 6.0000 0 12.011 -4.388746 1.619301 3.663712 2 C 6.0000 0 12.011 -4.513964 -1.058022 3.577238 3 C 6.0000 0 12.011 -2.346188 -2.474074 3.544566 4 C 6.0000 0 12.011 0.071015 -1.304598 3.564345 5 C 6.0000 0 12.011 0.209975 1.370642 3.759263 6 C 6.0000 0 12.011 2.629945 2.552864 3.825235 7 C 6.0000 0 12.011 4.788980 1.138593 3.627397 8 C 6.0000 0 12.011 4.646959 -1.529556 3.396886 9 C 6.0000 0 12.011 2.349701 -2.723278 3.394576 10 H 1.0000 0 1.008 -2.050103 4.839433 4.091358 11 C 6.0000 0 12.011 -6.686255 3.321326 3.643811 12 O 8.0000 0 15.999 -6.597338 5.463096 4.369967 13 O 8.0000 0 15.999 -8.855185 2.346255 2.742201 14 H 1.0000 0 1.008 -8.599683 0.730872 1.924219 15 H 1.0000 0 1.008 -6.322964 -2.040086 3.564974 16 H 1.0000 0 1.008 -2.459443 -4.530805 3.505528 17 H 1.0000 0 1.008 2.243043 -4.774784 3.247573 18 H 1.0000 0 1.008 6.380328 -2.626527 3.229741 19 H 1.0000 0 1.008 6.631068 2.054953 3.647263 20 H 1.0000 0 1.008 2.732047 4.595369 4.053638 21 C 6.0000 0 12.011 0.761095 2.357051 -2.408015 22 C 6.0000 0 12.011 -1.830807 1.835461 -2.334117 23 C 6.0000 0 12.011 -2.693616 -0.675771 -2.429533 24 C 6.0000 0 12.011 -0.986981 -2.662659 -2.591902 25 C 6.0000 0 12.011 1.595357 -2.155994 -2.621963 26 C 6.0000 0 12.011 2.475614 0.345502 -2.560134 27 C 6.0000 0 12.011 5.166074 0.774897 -2.576262 28 N 7.0000 0 14.007 7.335767 0.987348 -2.506118 29 C 6.0000 0 12.011 3.349372 -4.240878 -2.680004 30 N 7.0000 0 14.007 4.715928 -5.941797 -2.678030 31 C 6.0000 0 12.011 -5.360103 -1.200034 -2.242390 32 N 7.0000 0 14.007 -7.483088 -1.616020 -1.957790 33 C 6.0000 0 12.011 -3.682215 3.831237 -2.169759 34 O 8.0000 0 15.999 3.314270 5.595541 -4.100145 35 C 6.0000 0 12.011 1.793248 5.033779 -2.531435 36 N 7.0000 0 14.007 -5.214807 5.372138 -1.992568 37 H 1.0000 0 1.008 -1.659300 -4.603416 -2.652728 38 H 1.0000 0 1.008 -0.251815 5.985628 0.351257 39 O 8.0000 0 15.999 0.948670 6.700599 -0.831654 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375343315797 0.00000000 0.00000000 C 2 1 0 1.419064943776 119.35632427 0.00000000 C 3 2 1 1.370305959186 120.48276128 356.57690816 C 4 3 2 1.421009118298 121.01805841 359.20844877 C 1 2 3 1.420115755902 121.37363786 4.97138333 C 6 1 2 1.425664016504 122.14845785 176.87689652 C 7 6 1 1.369816455162 120.50219967 182.75376520 C 8 7 6 1.419174420203 120.39506622 358.92746460 C 9 8 7 1.369983580824 120.38482482 359.35666723 H 1 2 3 1.096753028192 117.47842441 185.60347551 C 2 1 3 1.513098587178 116.79930183 178.18208027 O 12 2 1 1.197670479746 121.97134700 341.90617873 O 12 2 1 1.345809223304 117.35522952 161.09802875 H 14 12 2 0.967662170650 112.21699735 349.60565912 H 3 2 1 1.089267577456 121.16848124 175.60904556 H 4 3 2 1.090219429836 120.00908437 179.11751173 H 10 9 8 1.089855745386 120.35224064 180.97363695 H 9 8 7 1.089109056536 119.51516433 179.62722838 H 8 7 6 1.088793847099 120.17644602 178.97297155 H 7 6 1 1.088925474122 118.87155391 3.33721511 C 6 1 2 3.317905576270 91.44507952 94.37739784 C 22 6 1 1.399618815467 81.68325759 317.27740332 C 23 22 6 1.406041506318 120.23855750 274.63424612 C 24 23 22 1.388693596068 120.43904060 0.14990122 C 25 24 23 1.392659693149 119.54242670 0.95545677 C 22 6 1 1.400975563294 89.65087864 197.77434472 C 27 22 6 1.441774166144 121.33879524 261.88357711 N 28 27 22 1.154239821965 175.89676868 144.21186789 C 26 25 24 1.442110043494 118.97996029 177.32589494 N 30 26 25 1.154601349142 178.18489129 315.58239021 C 24 23 22 1.441464117490 119.82204676 177.32590341 N 32 24 23 1.154662919268 176.44476921 275.23347643 C 23 22 6 1.443194219614 121.50850825 94.88068788 O 22 6 1 2.358837994124 122.55020850 97.10984490 C 35 22 6 1.193870625459 33.79754721 315.64433028 N 34 23 22 1.153874263512 177.67382036 211.53492744 H 25 24 23 1.087359656597 120.27485829 179.59031698 H 36 35 22 1.936977426048 149.26257743 178.59239855 O 39 36 35 0.968788182950 39.31551066 2.06218106 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599022206976 0.00000000 0.00000000 C 2 1 0 2.681644109986 119.35632427 0.00000000 C 3 2 1 2.589502982543 120.48276128 356.57690816 C 4 3 2 2.685318067388 121.01805841 359.20844877 C 1 2 3 2.683629857121 121.37363786 4.97138333 C 6 1 2 2.694114550178 122.14845785 176.87689652 C 7 6 1 2.588577953995 120.50219967 182.75376520 C 8 7 6 2.681850990450 120.39506622 358.92746460 C 9 8 7 2.588893775726 120.38482482 359.35666723 H 1 2 3 2.072562859831 117.47842441 185.60347551 C 2 1 3 2.859341943390 116.79930183 178.18208027 O 12 2 1 2.263269205403 121.97134700 341.90617873 O 12 2 1 2.543210860549 117.35522952 161.09802875 H 14 12 2 1.828616492684 112.21699735 349.60565912 H 3 2 1 2.058417407952 121.16848124 175.60904556 H 4 3 2 2.060216148270 120.00908437 179.11751173 H 10 9 8 2.059528884260 120.35224064 180.97363695 H 9 8 7 2.058117846826 119.51516433 179.62722838 H 8 7 6 2.057522187316 120.17644602 178.97297155 H 7 6 1 2.057770926341 118.87155391 3.33721511 C 6 1 2 6.269932877360 91.44507952 94.37739784 C 22 6 1 2.644896253116 81.68325759 317.27740332 C 23 22 6 2.657033379867 120.23855750 274.63424612 C 24 23 22 2.624250580499 120.43904060 0.14990122 C 25 24 23 2.631745417803 119.54242670 0.95545677 C 22 6 1 2.647460134942 89.65087864 197.77434472 C 27 22 6 2.724558320975 121.33879524 261.88357711 N 28 27 22 2.181197156381 175.89676868 144.21186789 C 26 25 24 2.725193037181 118.97996029 177.32589494 N 30 26 25 2.181880343735 178.18489129 315.58239021 C 24 23 22 2.723972413931 119.82204676 177.32590341 N 32 24 23 2.181996694411 176.44476921 275.23347643 C 23 22 6 2.727241833129 121.50850825 94.88068788 O 22 6 1 4.457557803183 122.55020850 97.10984490 C 35 22 6 2.256088521452 33.79754721 315.64433028 N 34 23 22 2.180506351019 177.67382036 211.53492744 H 25 24 23 2.054811960044 120.27485829 179.59031698 H 36 35 22 3.660356862819 149.26257743 178.59239855 O 39 36 35 1.830744347554 39.31551066 2.06218106 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18260 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48079 la=0 lb=0: 4882 shell pairs la=1 lb=0: 6579 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2481 shell pairs la=2 lb=1: 1744 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2840.593909289709 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.302e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209837 Total number of batches ... 3296 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26505 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59222 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129889 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3104451828221499 0.00e+00 4.05e-04 5.47e-03 2.28e-02 0.700 4.1 2 -1364.3109913447278814 -5.46e-04 3.51e-04 5.00e-03 1.86e-02 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3114363576505639 -4.45e-04 3.12e-04 4.64e-03 1.48e-02 0.700 1.8 4 -1364.3117849668533381 -3.49e-04 8.62e-04 1.25e-02 1.12e-02 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3127974355347760 -1.01e-03 1.29e-04 1.13e-03 1.48e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3128097020808127 -1.23e-05 7.67e-05 6.26e-04 2.47e-04 4.1 7 -1364.3128124471613773 -2.75e-06 6.29e-05 4.84e-04 9.08e-05 2.9 8 -1364.3128128663302050 -4.19e-07 1.61e-05 1.70e-04 4.33e-05 2.8 9 -1364.3128129980705125 -1.32e-07 1.06e-05 8.89e-05 2.41e-05 2.6 10 -1364.3128130266795779 -2.86e-08 4.12e-06 3.88e-05 8.49e-06 2.5 11 -1364.3128130348313789 -8.15e-09 1.88e-06 1.85e-05 3.87e-06 2.4 12 -1364.3128130355416943 -7.10e-10 8.67e-07 8.68e-06 1.81e-06 3.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.714 sec) Old exchange energy : -55.875332211 Eh New exchange energy : -55.875402441 Eh Exchange energy change after final integration : -0.000070230 Eh Total energy after final integration : -1364.312883266 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31288326622598 Eh -37124.84094 eV Components: Nuclear Repulsion : 2840.59390928970879 Eh 77296.48995 eV Electronic Energy : -4204.90672232572433 Eh -114421.32898 eV One Electron Energy: -7495.83584672867892 Eh -203972.06313 eV Two Electron Energy: 3290.92912440295459 Eh 89550.73415 eV Virial components: Potential Energy : -2721.73960738076721 Eh -74062.29997 eV Kinetic Energy : 1357.42672411454123 Eh 36937.45903 eV Virial Ratio : 2.00507295092203 DFT components: N(Alpha) : 100.999647427423 electrons N(Beta) : 100.999647427423 electrons N(Total) : 201.999294854845 electrons E(X) : -120.659314864276 Eh E(C) : -8.584077132176 Eh E(XC) : -129.243391996452 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.1032e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 8.6803e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 8.6707e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.4827e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.8116e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.5943e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 41.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.4 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6294, 0.9835, 0.2147) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110432681 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.423315947046 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.0 sec) done ( 14.1 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000108608 0.000652039 0.001314593 2 C : -0.000606740 0.000195905 0.001174312 3 C : -0.000567143 -0.000788378 0.001098335 4 C : -0.000486299 -0.001086203 0.001089338 5 C : 0.000039115 -0.000708477 0.001321248 6 C : 0.000222154 0.000381953 0.001415130 7 C : 0.000743154 0.000711674 0.001195681 8 C : 0.000961501 0.000270992 0.000966025 9 C : 0.000922758 -0.000431829 0.001000124 10 C : 0.000559915 -0.000964669 0.001115752 11 H : -0.000032079 0.000283721 0.000234938 12 C : -0.000861706 0.000520092 0.000590779 13 O : -0.000390621 0.000602486 0.000459628 14 O : -0.000919935 0.000104781 0.000247148 15 H : -0.000296414 0.000101470 0.000062749 16 H : -0.000186287 -0.000241834 0.000168703 17 H : -0.000119111 -0.000300611 0.000143661 18 H : 0.000095150 -0.000296630 0.000179130 19 H : 0.000231744 -0.000127473 0.000121067 20 H : 0.000218919 0.000107253 0.000115773 21 H : 0.000173999 0.000233350 0.000195387 22 C : 0.000186176 0.000631402 -0.001199308 23 C : -0.000436271 0.000300918 -0.001342832 24 C : -0.000532466 -0.000488295 -0.001307633 25 C : -0.000295749 -0.000912051 -0.001103203 26 C : 0.000138643 -0.000745195 -0.001136544 27 C : 0.000501225 -0.000073955 -0.001243931 28 C : 0.001182523 0.000157619 -0.000797541 29 N : 0.001206607 0.000168182 -0.000410529 30 C : 0.000398754 -0.001059679 -0.000673251 31 N : 0.000452243 -0.000939966 -0.000290506 32 C : -0.000926270 -0.000663117 -0.000972811 33 N : -0.001026442 -0.000655576 -0.000644102 34 C : -0.000705798 0.000927711 -0.001025103 35 O : 0.000282690 0.000752844 -0.000522617 36 C : 0.000350605 0.001100106 -0.000511971 37 N : -0.000657010 0.001023459 -0.000788560 38 H : -0.000093967 -0.000295417 -0.000149865 39 H : 0.000155256 0.000456326 -0.000115323 40 O : 0.000225784 0.001095070 0.000026128 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0075760269 RMS gradient ... 0.0006915935 MAX gradient ... 0.0014151302 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000770588 -0.002821248 -0.000130404 2 C : 0.000343057 -0.000856136 0.000347541 3 C : 0.000907989 0.001903227 0.000005260 4 C : -0.000374846 -0.000348453 0.000079066 5 C : 0.000067769 0.000101064 0.000059229 6 C : 0.000699136 -0.000713941 0.000199317 7 C : 0.001067855 0.000658363 0.000053876 8 C : -0.000192126 -0.000533540 0.000036554 9 C : -0.000142138 0.000137875 -0.000018757 10 C : 0.000255457 -0.000314049 0.000109915 11 H : -0.000956859 0.003157424 0.000561673 12 C : -0.000024886 0.006235806 0.001558109 13 O : -0.000884216 -0.005892287 -0.002942944 14 O : 0.000216674 -0.000093632 -0.001279173 15 H : -0.000562560 0.001797082 0.001916164 16 H : 0.000983414 -0.001313192 -0.000367146 17 H : -0.000013210 -0.000142932 -0.000039951 18 H : -0.000012258 0.000202021 -0.000226331 19 H : 0.000065784 -0.000069801 -0.000022922 20 H : 0.000096816 -0.000029352 -0.000037094 21 H : -0.000786372 -0.000821580 0.000519247 22 C : 0.000624744 0.000590044 -0.000003937 23 C : 0.000049066 0.000088596 -0.000262847 24 C : -0.000204402 -0.000128283 -0.000308582 25 C : -0.000191243 0.000035140 -0.000218933 26 C : 0.000210193 0.000310107 0.000011219 27 C : 0.000281820 -0.000323466 -0.000038344 28 C : -0.000555461 -0.000226217 -0.000377016 29 N : 0.000424921 0.000140666 0.000202707 30 C : 0.000285841 -0.000463995 -0.000026150 31 N : 0.000105758 0.000095712 0.000096417 32 C : -0.000643922 -0.000108150 0.000212716 33 N : 0.000303557 -0.000543725 -0.000122655 34 C : -0.002964961 0.002644274 0.000139901 35 O : -0.003290369 -0.000376687 0.002790473 36 C : 0.002227109 0.001073124 -0.001439107 37 N : 0.001484286 -0.002458697 0.000320448 38 H : -0.000115323 -0.000295980 -0.000061349 39 H : 0.001420491 0.001835748 0.000088247 40 O : 0.000564001 -0.002130929 -0.001384437 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0000476298 0.0001401555 -0.0003301904 Norm of the Cartesian gradient ... 0.0139367933 RMS gradient ... 0.0012722493 MAX gradient ... 0.0062358055 ------- TIMINGS ------- Total SCF gradient time .... 16.868 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.125 sec ( 0.7%) RI-J Coulomb gradient .... 0.956 sec ( 5.7%) COSX gradient .... 14.101 sec ( 83.6%) XC gradient .... 1.421 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... NO Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6294, 0.9835, 0.2147) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (40 nuclei) ----------------------- MaxCore ... 4096 MB Number of batches ... 1 BATCH 0: Atoms 0 - 39 (120 perturbations) => H(core) and overlap derivative integrals ... done ( 0.6 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 35.3 sec) => RI-J response operators ... done ( 3.5 sec) => Chain of spheres derivative integrals ... done ( 16.5 sec) => Chain of spheres response operator ... done ( 53.0 sec) => XC derivative integrals ... done ( 49.7 sec) => XC response operators ... done ( 18.3 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 178.2 sec geometrical perturbations done (178.2 sec) Property integrals calculated in 178.2 sec Maximum memory used throughout the entire PROPINT-calculation: 1228.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.629354 0.983475 0.214671 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 120 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 120 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (naphthalene-12COOH_TCNB-15COOH.grid_cpscf.tmp) Recalculating density on grid ... (naphthalene-12COOH_TCNB-15COOH.grho_cpscf0.tmp) done Calculating the xc-kernel ... (naphthalene-12COOH_TCNB-15COOH.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 470 Dimension of the CPSCF-problem ... 37269 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-05 Number of perturbations ... 120 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 4.7961e-01 ( 30.6 sec 0/120 done) ITERATION 1: ||err||_max = 9.9810e-02 ( 29.1 sec 0/120 done) ITERATION 2: ||err||_max = 6.6798e-02 ( 29.0 sec 0/120 done) ITERATION 3: ||err||_max = 2.2114e-02 ( 29.1 sec 0/120 done) ITERATION 4: ||err||_max = 9.5999e-03 ( 29.0 sec 0/120 done) ITERATION 5: ||err||_max = 3.7905e-03 ( 28.9 sec 0/120 done) ITERATION 6: ||err||_max = 1.9106e-03 ( 28.6 sec 0/120 done) ITERATION 7: ||err||_max = 6.9563e-04 ( 28.9 sec 3/120 done) ITERATION 8: ||err||_max = 3.1374e-04 ( 28.2 sec 17/120 done) ITERATION 9: ||err||_max = 1.1148e-04 ( 24.8 sec 56/120 done) ITERATION 10: ||err||_max = 5.3250e-05 ( 15.0 sec 95/120 done) ITERATION 11: ||err||_max = 2.0136e-05 ( 8.6 sec 120/120 done) CP-SCF equations solved in 310.1 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1352.5 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.629354 0.983475 0.214671 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 6.2 sec) => RI-J Hessian ... done ( 34.6 sec) => COSX Hessian ... done (185.6 sec) => XC-Hessian ... done ( 13.4 sec) => Van der Waals-Hessian ... done ( 0.4 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- 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: 16.80 cm**-1 7: 20.40 cm**-1 8: 27.81 cm**-1 9: 50.53 cm**-1 10: 58.29 cm**-1 11: 73.62 cm**-1 12: 76.60 cm**-1 13: 86.29 cm**-1 14: 96.09 cm**-1 15: 111.60 cm**-1 16: 118.99 cm**-1 17: 119.87 cm**-1 18: 125.04 cm**-1 19: 135.14 cm**-1 20: 137.02 cm**-1 21: 147.97 cm**-1 22: 165.70 cm**-1 23: 192.29 cm**-1 24: 213.02 cm**-1 25: 226.83 cm**-1 26: 240.71 cm**-1 27: 254.29 cm**-1 28: 326.37 cm**-1 29: 328.73 cm**-1 30: 350.43 cm**-1 31: 353.40 cm**-1 32: 361.05 cm**-1 33: 366.55 cm**-1 34: 407.13 cm**-1 35: 419.52 cm**-1 36: 428.20 cm**-1 37: 442.92 cm**-1 38: 455.33 cm**-1 39: 483.85 cm**-1 40: 492.66 cm**-1 41: 500.32 cm**-1 42: 510.20 cm**-1 43: 519.21 cm**-1 44: 528.82 cm**-1 45: 530.26 cm**-1 46: 544.67 cm**-1 47: 574.72 cm**-1 48: 593.92 cm**-1 49: 605.83 cm**-1 50: 640.50 cm**-1 51: 645.04 cm**-1 52: 654.32 cm**-1 53: 711.16 cm**-1 54: 718.27 cm**-1 55: 721.44 cm**-1 56: 742.59 cm**-1 57: 748.74 cm**-1 58: 757.31 cm**-1 59: 791.35 cm**-1 60: 798.09 cm**-1 61: 807.36 cm**-1 62: 816.07 cm**-1 63: 863.15 cm**-1 64: 872.00 cm**-1 65: 892.96 cm**-1 66: 904.28 cm**-1 67: 934.78 cm**-1 68: 957.36 cm**-1 69: 970.91 cm**-1 70: 986.11 cm**-1 71: 1006.03 cm**-1 72: 1018.15 cm**-1 73: 1033.33 cm**-1 74: 1054.06 cm**-1 75: 1073.02 cm**-1 76: 1133.88 cm**-1 77: 1161.31 cm**-1 78: 1174.10 cm**-1 79: 1183.28 cm**-1 80: 1189.57 cm**-1 81: 1203.76 cm**-1 82: 1233.52 cm**-1 83: 1240.45 cm**-1 84: 1243.18 cm**-1 85: 1274.82 cm**-1 86: 1289.32 cm**-1 87: 1293.21 cm**-1 88: 1314.82 cm**-1 89: 1349.96 cm**-1 90: 1376.99 cm**-1 91: 1399.44 cm**-1 92: 1418.85 cm**-1 93: 1443.98 cm**-1 94: 1470.33 cm**-1 95: 1490.92 cm**-1 96: 1519.30 cm**-1 97: 1525.09 cm**-1 98: 1582.65 cm**-1 99: 1645.15 cm**-1 100: 1668.98 cm**-1 101: 1688.33 cm**-1 102: 1694.17 cm**-1 103: 1733.49 cm**-1 104: 1903.36 cm**-1 105: 1915.82 cm**-1 106: 2418.22 cm**-1 107: 2420.70 cm**-1 108: 2422.56 cm**-1 109: 2423.76 cm**-1 110: 3160.38 cm**-1 111: 3213.26 cm**-1 112: 3219.44 cm**-1 113: 3227.82 cm**-1 114: 3232.77 cm**-1 115: 3239.01 cm**-1 116: 3250.14 cm**-1 117: 3260.32 cm**-1 118: 3818.45 cm**-1 119: 3835.03 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 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-0.000006 -0.000001 0.000026 0.000471 39 -0.000231 -0.000004 0.000028 0.000007 0.000440 0.006937 40 -0.000225 0.000010 -0.000015 0.000002 -0.002520 -0.055431 41 0.000042 0.000001 0.000001 0.000005 -0.001245 -0.028236 42 -0.002712 0.000047 -0.000116 -0.000063 -0.006385 -0.133139 43 -0.001336 -0.000004 0.000163 -0.000051 0.040518 0.883684 44 -0.002825 0.000003 -0.000006 -0.000050 0.019984 0.441983 45 -0.755303 0.010836 0.006376 -0.003836 0.000444 -0.000215 46 -0.402512 0.005486 0.003169 -0.002004 0.000419 -0.002749 47 -0.007212 0.000111 0.000065 -0.000024 0.000148 0.002615 48 -0.025810 0.002060 0.001126 -0.000928 -0.000035 0.000262 49 -0.503172 0.024815 0.011663 -0.014999 0.000103 -0.000402 50 -0.009593 0.000483 0.000207 -0.000056 -0.000178 0.000024 51 -0.001080 0.019974 0.011082 -0.000179 -0.000054 0.000060 52 -0.046634 0.341309 0.170018 -0.006037 0.000355 -0.000225 53 -0.003381 0.024152 0.012016 -0.000303 -0.000010 0.000031 54 -0.033516 -0.608260 -0.453132 0.001052 -0.000185 -0.000007 55 0.021839 0.381148 0.289678 -0.000630 0.000112 -0.000008 56 0.003228 0.057095 0.043104 -0.000107 -0.000063 0.000050 57 -0.012362 0.356982 -0.665483 -0.000537 -0.000347 0.000157 58 -0.006514 0.172467 -0.332408 -0.000276 0.000006 0.000032 59 -0.000171 0.004017 -0.008318 -0.000011 -0.000067 0.000048 60 0.002054 0.021434 -0.014409 0.000014 0.000658 -0.000095 61 0.034886 0.441771 -0.340799 0.000053 -0.000777 0.000054 62 0.003838 0.048459 -0.037320 0.000024 -0.000318 0.000065 63 -0.000011 -0.000005 -0.000029 0.000017 0.000193 -0.000031 64 -0.000009 0.000008 0.000018 -0.000170 0.000040 -0.000024 65 0.000003 0.000009 -0.000006 -0.000038 -0.000173 0.000012 66 -0.000018 -0.000016 0.000014 -0.000137 0.000106 -0.000083 67 0.000004 0.000002 -0.000000 -0.000489 -0.000206 0.000082 68 0.000010 -0.000000 -0.000007 -0.000020 -0.000163 0.000018 69 0.000020 0.000014 -0.000006 0.002868 -0.000012 0.000108 70 0.000072 -0.000004 -0.000008 -0.003583 -0.000007 -0.000016 71 -0.000040 -0.000004 -0.000004 -0.000300 -0.000016 -0.000052 72 -0.000373 0.000111 0.000047 0.029113 -0.000036 -0.000065 73 -0.000970 0.000313 0.000124 0.084343 -0.000056 -0.000019 74 -0.000019 0.000019 0.000007 0.002675 -0.000009 0.000009 75 0.000081 0.000016 -0.000011 -0.004362 0.000022 0.000034 76 0.000011 -0.000028 -0.000026 -0.001024 0.000025 -0.000013 77 0.000005 0.000007 0.000000 0.000039 0.000021 0.000001 78 -0.000001 -0.000004 0.000063 -0.000208 -0.000153 -0.000010 79 -0.000008 -0.000030 -0.000001 -0.000377 -0.000090 -0.000018 80 0.000003 -0.000001 0.000019 0.000001 -0.000022 0.000003 81 0.000010 0.000016 0.000108 0.000066 -0.000005 0.000016 82 0.000000 -0.000009 0.000006 0.000019 0.000060 -0.000001 83 0.000004 0.000008 -0.000008 0.000008 -0.000030 0.000003 84 -0.000009 -0.000008 -0.000077 -0.000030 0.000009 -0.000015 85 0.000003 0.000023 -0.000008 -0.000001 -0.000025 -0.000001 86 -0.000006 0.000003 -0.000030 0.000000 0.000024 -0.000007 87 -0.000007 0.000064 0.000036 0.000507 -0.000013 -0.000004 88 0.000009 -0.000064 -0.000032 -0.000024 -0.000012 -0.000003 89 -0.000000 0.000021 0.000005 -0.000000 -0.000010 0.000003 90 0.000003 -0.000043 -0.000025 -0.000039 0.000008 -0.000005 91 -0.000003 0.000047 0.000021 -0.000042 -0.000007 0.000006 92 -0.000000 -0.000028 -0.000007 -0.000000 0.000008 -0.000006 93 0.000203 -0.000000 0.000013 -0.000413 0.000053 0.000238 94 0.000035 0.000003 0.000003 0.000319 -0.000012 0.000006 95 0.000047 -0.000001 -0.000006 0.000032 -0.000035 -0.000091 96 -0.000140 0.000001 -0.000010 0.000002 -0.000040 -0.000095 97 -0.000040 0.000000 -0.000001 -0.000059 0.000003 0.000031 98 0.000115 0.000001 0.000008 0.000002 0.000040 0.000229 99 -0.000002 0.000009 -0.000004 -0.000045 0.000080 -0.000001 100 -0.000006 -0.000013 0.000007 0.000060 -0.000125 0.000032 101 0.000011 -0.000002 -0.000003 0.000012 -0.000144 0.000022 102 0.000001 -0.000029 -0.000005 -0.000024 0.000855 -0.000035 103 -0.000004 0.000016 -0.000006 -0.000024 0.000114 -0.000030 104 -0.000008 0.000043 -0.000008 -0.000001 -0.000989 0.000033 105 -0.000008 0.000048 0.000011 0.000026 -0.001068 0.000024 106 0.000027 -0.000123 0.000052 0.000081 -0.001612 0.000182 107 0.000024 -0.000169 0.000050 0.000025 0.000632 0.000037 108 -0.000004 -0.000005 0.000001 0.000027 -0.000138 0.000022 109 -0.000004 0.000010 -0.000005 -0.000023 0.000058 -0.000008 110 -0.000009 0.000002 0.000003 -0.000002 0.000067 -0.000035 111 0.003909 -0.001128 -0.000482 -0.325930 0.000031 0.000190 112 0.010899 -0.003431 -0.001411 -0.940557 0.000126 -0.000169 113 0.000080 -0.000039 -0.000044 -0.028753 -0.000107 0.000014 114 0.000388 -0.000743 0.000039 0.000033 0.653943 -0.029905 115 0.000278 0.000348 -0.000474 0.000181 0.383813 -0.017306 116 -0.000275 -0.000608 0.000597 -0.000148 -0.647190 0.029741 117 -0.000027 0.000023 0.000003 -0.000003 -0.041368 0.001892 118 -0.000031 0.000026 0.000020 -0.000026 -0.022852 0.000990 119 0.000019 0.000132 -0.000089 0.000003 0.041502 -0.001922 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 16.80 0.000829 4.19 0.015392 (-0.060405 0.078192 -0.075028) 7: 20.40 0.000647 3.27 0.009898 ( 0.082534 0.026299 -0.048932) 8: 27.81 0.000469 2.37 0.005259 ( 0.032885 0.002084 -0.064604) 9: 50.53 0.001191 6.02 0.007352 ( 0.023669 -0.023580 0.078967) 10: 58.29 0.000803 4.06 0.004297 (-0.022281 -0.012836 0.060296) 11: 73.62 0.000150 0.76 0.000635 (-0.013567 0.017441 -0.012114) 12: 76.60 0.000161 0.82 0.000658 ( 0.016114 0.013728 -0.014474) 13: 86.29 0.000264 1.33 0.000955 (-0.012032 0.028401 0.001996) 14: 96.09 0.000825 4.17 0.002678 ( 0.000769 0.015796 0.049271) 15: 111.60 0.001384 6.99 0.003870 ( 0.002858 -0.003599 0.062041) 16: 118.99 0.000811 4.10 0.002128 ( 0.000023 -0.042197 -0.018644) 17: 119.87 0.000594 3.00 0.001547 ( 0.031675 0.006539 -0.022374) 18: 125.04 0.001571 7.94 0.003920 (-0.027713 -0.019336 -0.052706) 19: 135.14 0.000857 4.33 0.001979 ( 0.012925 0.036318 -0.022196) 20: 137.02 0.002313 11.69 0.005268 (-0.003177 -0.034194 -0.063943) 21: 147.97 0.000184 0.93 0.000387 ( 0.009789 -0.012944 0.011125) 22: 165.70 0.001581 7.99 0.002977 ( 0.054410 0.003336 0.002402) 23: 192.29 0.000086 0.44 0.000140 ( 0.004789 0.010731 -0.001346) 24: 213.02 0.000881 4.45 0.001290 ( 0.003541 0.006047 -0.035233) 25: 226.83 0.000319 1.61 0.000439 (-0.017595 0.010855 0.003367) 26: 240.71 0.002065 10.44 0.002677 (-0.019749 0.035041 -0.032550) 27: 254.29 0.001090 5.51 0.001338 ( 0.005273 -0.010222 0.034722) 28: 326.37 0.000697 3.52 0.000666 ( 0.013297 0.000288 0.022122) 29: 328.73 0.000305 1.54 0.000289 (-0.011530 -0.007919 0.009672) 30: 350.43 0.000139 0.70 0.000124 ( 0.008211 0.007291 -0.001723) 31: 353.40 0.000992 5.01 0.000876 ( 0.008270 0.025973 -0.011523) 32: 361.05 0.001346 6.80 0.001163 ( 0.029812 0.009603 -0.013502) 33: 366.55 0.000190 0.96 0.000162 (-0.009081 0.006938 -0.005601) 34: 407.13 0.003171 16.03 0.002431 ( 0.000477 0.023662 -0.043250) 35: 419.52 0.006784 34.28 0.005046 ( 0.066120 -0.017457 0.019223) 36: 428.20 0.002875 14.53 0.002095 (-0.034851 0.016751 -0.024490) 37: 442.92 0.021117 106.72 0.014878 ( 0.002732 0.057621 -0.107474) 38: 455.33 0.005562 28.11 0.003812 ( 0.019022 -0.002775 0.058673) 39: 483.85 0.001238 6.25 0.000798 ( 0.003717 -0.021946 0.017401) 40: 492.66 0.008832 44.63 0.005594 (-0.030174 -0.014279 0.066932) 41: 500.32 0.005514 27.86 0.003439 ( 0.011838 0.008060 0.056868) 42: 510.20 0.000040 0.20 0.000024 ( 0.004147 0.002069 -0.001645) 43: 519.21 0.000111 0.56 0.000067 (-0.006135 0.002362 0.004828) 44: 528.82 0.000155 0.78 0.000091 ( 0.005763 -0.000152 0.007622) 45: 530.26 0.000392 1.98 0.000231 (-0.002924 -0.004008 0.014354) 46: 544.67 0.000763 3.85 0.000437 (-0.018978 0.008527 -0.002029) 47: 574.72 0.000269 1.36 0.000146 ( 0.011589 0.003188 0.001176) 48: 593.92 0.000742 3.75 0.000390 ( 0.016397 -0.010768 0.002224) 49: 605.83 0.000486 2.45 0.000250 ( 0.000662 -0.004735 -0.015079) 50: 640.50 0.000029 0.15 0.000014 (-0.000695 0.000742 0.003622) 51: 645.04 0.000300 1.51 0.000145 ( 0.010125 0.006412 0.001145) 52: 654.32 0.000863 4.36 0.000412 (-0.010838 -0.015520 0.007304) 53: 711.16 0.001603 8.10 0.000704 ( 0.010096 0.019494 -0.014889) 54: 718.27 0.000551 2.78 0.000239 (-0.007365 -0.009771 0.009460) 55: 721.44 0.000077 0.39 0.000033 (-0.005420 -0.001057 -0.001721) 56: 742.59 0.002936 14.84 0.001234 (-0.014337 0.029105 0.013465) 57: 748.74 0.000274 1.38 0.000114 ( 0.010035 -0.003417 0.001297) 58: 757.31 0.000417 2.11 0.000172 (-0.003597 -0.009242 0.008571) 59: 791.35 0.008474 42.82 0.003341 ( 0.011716 -0.012054 0.055308) 60: 798.09 0.000080 0.40 0.000031 ( 0.000268 -0.000253 0.005579) 61: 807.36 0.010206 51.57 0.003945 ( 0.003792 -0.000092 0.062692) 62: 816.07 0.000853 4.31 0.000326 ( 0.007898 0.006123 0.015047) 63: 863.15 0.005169 26.12 0.001869 (-0.002079 -0.004184 0.042975) 64: 872.00 0.000593 3.00 0.000212 (-0.010480 0.004098 0.009256) 65: 892.96 0.000615 3.11 0.000215 ( 0.008312 0.004098 0.011364) 66: 904.28 0.001533 7.75 0.000529 (-0.000025 0.010744 -0.020338) 67: 934.78 0.001645 8.31 0.000549 (-0.010351 0.005541 0.020280) 68: 957.36 0.002730 13.80 0.000890 (-0.002765 -0.004786 -0.029316) 69: 970.91 0.001276 6.45 0.000410 ( 0.009978 0.004067 0.017144) 70: 986.11 0.002890 14.60 0.000915 (-0.013246 0.004169 0.026864) 71: 1006.03 0.000139 0.70 0.000043 ( 0.004185 -0.000109 -0.005066) 72: 1018.15 0.001304 6.59 0.000400 ( 0.005370 0.000099 -0.019253) 73: 1033.33 0.000006 0.03 0.000002 (-0.000417 0.000811 -0.001059) 74: 1054.06 0.000044 0.22 0.000013 (-0.003427 -0.001193 -0.000046) 75: 1073.02 0.000114 0.58 0.000033 (-0.001490 -0.003411 -0.004402) 76: 1133.88 0.000783 3.96 0.000216 ( 0.003362 0.012358 0.007181) 77: 1161.31 0.000231 1.17 0.000062 ( 0.006302 0.004177 0.002213) 78: 1174.10 0.001120 5.66 0.000298 ( 0.006973 -0.015622 -0.002224) 79: 1183.28 0.000078 0.39 0.000021 (-0.003143 -0.000744 0.003185) 80: 1189.57 0.001171 5.92 0.000307 ( 0.013660 0.008732 0.006669) 81: 1203.76 0.000731 3.70 0.000190 (-0.002635 -0.012422 -0.005321) 82: 1233.52 0.005354 27.06 0.001355 (-0.036108 0.005960 -0.003899) 83: 1240.45 0.008339 42.14 0.002098 ( 0.009300 -0.034278 -0.028920) 84: 1243.18 0.001183 5.98 0.000297 ( 0.001344 -0.011652 -0.012621) 85: 1274.82 0.007511 37.96 0.001839 ( 0.041243 0.003337 0.011244) 86: 1289.32 0.001420 7.18 0.000344 ( 0.017466 0.001964 0.005908) 87: 1293.21 0.002659 13.44 0.000642 (-0.010346 -0.022105 -0.006779) 88: 1314.82 0.015838 80.04 0.003759 ( 0.011045 -0.047507 -0.037151) 89: 1349.96 0.084390 426.47 0.019508 ( 0.137153 0.004362 0.026039) 90: 1376.99 0.035115 177.45 0.007958 (-0.001879 0.077531 0.044083) 91: 1399.44 0.006699 33.86 0.001494 (-0.026327 -0.025118 -0.013035) 92: 1418.85 0.003115 15.74 0.000685 ( 0.024495 -0.004468 0.008071) 93: 1443.98 0.001662 8.40 0.000359 (-0.015919 0.004998 -0.008993) 94: 1470.33 0.002391 12.08 0.000508 (-0.003525 0.017194 0.014122) 95: 1490.92 0.000381 1.92 0.000080 (-0.006959 0.005560 0.000567) 96: 1519.30 0.005064 25.59 0.001040 (-0.025556 0.018699 0.006120) 97: 1525.09 0.005279 26.68 0.001080 (-0.031949 0.004290 -0.006415) 98: 1582.65 0.000884 4.47 0.000174 ( 0.012335 -0.004564 -0.001189) 99: 1645.15 0.000576 2.91 0.000109 (-0.002381 -0.007315 -0.007082) 100: 1668.98 0.000435 2.20 0.000081 ( 0.003422 -0.005052 0.006642) 101: 1688.33 0.000128 0.65 0.000024 ( 0.004229 -0.001433 0.001941) 102: 1694.17 0.001719 8.69 0.000317 ( 0.015591 0.008539 0.000765) 103: 1733.49 0.001656 8.37 0.000298 (-0.014732 0.008692 0.002357) 104: 1903.36 0.057543 290.80 0.009434 (-0.024029 0.085527 0.039269) 105: 1915.82 0.060890 307.71 0.009918 ( 0.058733 0.035543 -0.072148) 106: 2418.22 0.001792 9.05 0.000231 (-0.014609 -0.004198 0.000383) 107: 2420.70 0.000143 0.72 0.000018 (-0.001140 0.003701 0.001838) 108: 2422.56 0.000057 0.29 0.000007 ( 0.001128 0.001445 -0.001980) 109: 2423.76 0.000142 0.72 0.000018 (-0.000736 0.004212 -0.000202) 110: 3160.38 0.000585 2.96 0.000058 (-0.004880 0.001625 0.005595) 111: 3213.26 0.000190 0.96 0.000018 (-0.000826 0.004202 -0.000315) 112: 3219.44 0.000171 0.86 0.000017 ( 0.000892 -0.003972 0.000112) 113: 3227.82 0.000013 0.06 0.000001 (-0.000912 -0.000170 0.000616) 114: 3232.77 0.000236 1.19 0.000023 ( 0.003361 0.003333 0.000612) 115: 3239.01 0.000370 1.87 0.000036 (-0.000232 -0.005965 -0.000135) 116: 3250.14 0.000039 0.20 0.000004 ( 0.001877 0.000432 0.000145) 117: 3260.32 0.001092 5.52 0.000105 (-0.003039 -0.009689 -0.001185) 118: 3818.45 0.024760 125.13 0.002024 ( 0.022842 0.016677 -0.034980) 119: 3835.03 0.020054 101.35 0.001632 (-0.006614 0.027494 0.028847) * 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 6 The total number of vibrations considered is 114 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 394.35 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. 16.80 E(vib) ... 0.57 freq. 20.40 E(vib) ... 0.56 freq. 27.81 E(vib) ... 0.55 freq. 50.53 E(vib) ... 0.52 freq. 58.29 E(vib) ... 0.51 freq. 73.62 E(vib) ... 0.49 freq. 76.60 E(vib) ... 0.49 freq. 86.29 E(vib) ... 0.48 freq. 96.09 E(vib) ... 0.47 freq. 111.60 E(vib) ... 0.45 freq. 118.99 E(vib) ... 0.44 freq. 119.87 E(vib) ... 0.44 freq. 125.04 E(vib) ... 0.43 freq. 135.14 E(vib) ... 0.42 freq. 137.02 E(vib) ... 0.42 freq. 147.97 E(vib) ... 0.41 freq. 165.70 E(vib) ... 0.39 freq. 192.29 E(vib) ... 0.36 freq. 213.02 E(vib) ... 0.34 freq. 226.83 E(vib) ... 0.33 freq. 240.71 E(vib) ... 0.31 freq. 254.29 E(vib) ... 0.30 freq. 326.37 E(vib) ... 0.24 freq. 328.73 E(vib) ... 0.24 freq. 350.43 E(vib) ... 0.23 freq. 353.40 E(vib) ... 0.22 freq. 361.05 E(vib) ... 0.22 freq. 366.55 E(vib) ... 0.22 freq. 407.13 E(vib) ... 0.19 freq. 419.52 E(vib) ... 0.18 freq. 428.20 E(vib) ... 0.18 freq. 442.92 E(vib) ... 0.17 freq. 455.33 E(vib) ... 0.16 freq. 483.85 E(vib) ... 0.15 freq. 492.66 E(vib) ... 0.14 freq. 500.32 E(vib) ... 0.14 freq. 510.20 E(vib) ... 0.14 freq. 519.21 E(vib) ... 0.13 freq. 528.82 E(vib) ... 0.13 freq. 530.26 E(vib) ... 0.13 freq. 544.67 E(vib) ... 0.12 freq. 574.72 E(vib) ... 0.11 freq. 593.92 E(vib) ... 0.10 freq. 605.83 E(vib) ... 0.10 freq. 640.50 E(vib) ... 0.09 freq. 645.04 E(vib) ... 0.09 freq. 654.32 E(vib) ... 0.08 freq. 711.16 E(vib) ... 0.07 freq. 718.27 E(vib) ... 0.07 freq. 721.44 E(vib) ... 0.07 freq. 742.59 E(vib) ... 0.06 freq. 748.74 E(vib) ... 0.06 freq. 757.31 E(vib) ... 0.06 freq. 791.35 E(vib) ... 0.05 freq. 798.09 E(vib) ... 0.05 freq. 807.36 E(vib) ... 0.05 freq. 816.07 E(vib) ... 0.05 freq. 863.15 E(vib) ... 0.04 freq. 872.00 E(vib) ... 0.04 freq. 892.96 E(vib) ... 0.03 freq. 904.28 E(vib) ... 0.03 freq. 934.78 E(vib) ... 0.03 freq. 957.36 E(vib) ... 0.03 freq. 970.91 E(vib) ... 0.03 freq. 986.11 E(vib) ... 0.02 freq. 1006.03 E(vib) ... 0.02 freq. 1018.15 E(vib) ... 0.02 freq. 1033.33 E(vib) ... 0.02 freq. 1054.06 E(vib) ... 0.02 freq. 1073.02 E(vib) ... 0.02 freq. 1133.88 E(vib) ... 0.01 freq. 1161.31 E(vib) ... 0.01 freq. 1174.10 E(vib) ... 0.01 freq. 1183.28 E(vib) ... 0.01 freq. 1189.57 E(vib) ... 0.01 freq. 1203.76 E(vib) ... 0.01 freq. 1233.52 E(vib) ... 0.01 freq. 1240.45 E(vib) ... 0.01 freq. 1243.18 E(vib) ... 0.01 freq. 1274.82 E(vib) ... 0.01 freq. 1289.32 E(vib) ... 0.01 freq. 1293.21 E(vib) ... 0.01 freq. 1314.82 E(vib) ... 0.01 freq. 1349.96 E(vib) ... 0.01 freq. 1376.99 E(vib) ... 0.01 freq. 1399.44 E(vib) ... 0.00 freq. 1418.85 E(vib) ... 0.00 freq. 1443.98 E(vib) ... 0.00 freq. 1470.33 E(vib) ... 0.00 freq. 1490.92 E(vib) ... 0.00 freq. 1519.30 E(vib) ... 0.00 freq. 1525.09 E(vib) ... 0.00 freq. 1582.65 E(vib) ... 0.00 freq. 1645.15 E(vib) ... 0.00 freq. 1668.98 E(vib) ... 0.00 freq. 1688.33 E(vib) ... 0.00 freq. 1694.17 E(vib) ... 0.00 freq. 1733.49 E(vib) ... 0.00 freq. 1903.36 E(vib) ... 0.00 freq. 1915.82 E(vib) ... 0.00 freq. 2418.22 E(vib) ... 0.00 freq. 2420.70 E(vib) ... 0.00 freq. 2422.56 E(vib) ... 0.00 freq. 2423.76 E(vib) ... 0.00 freq. 3160.38 E(vib) ... 0.00 freq. 3213.26 E(vib) ... 0.00 freq. 3219.44 E(vib) ... 0.00 freq. 3227.82 E(vib) ... 0.00 freq. 3232.77 E(vib) ... 0.00 freq. 3239.01 E(vib) ... 0.00 freq. 3250.14 E(vib) ... 0.00 freq. 3260.32 E(vib) ... 0.00 freq. 3818.45 E(vib) ... 0.00 freq. 3835.03 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 ... -1364.42331595 Eh Zero point energy ... 0.27529668 Eh 172.75 kcal/mol Thermal vibrational correction ... 0.02337601 Eh 14.67 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 -1364.12181071 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02620856 Eh 16.45 kcal/mol Non-thermal (ZPE) correction 0.27529668 Eh 172.75 kcal/mol ----------------------------------------------------------------------- Total correction 0.30150524 Eh 189.20 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -1364.12181071 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1364.12086650 Eh 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: 0.008683 0.005276 0.004967 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 ... 0.04238476 Eh 26.60 kcal/mol Rotational entropy ... 0.01673184 Eh 10.50 kcal/mol Translational entropy ... 0.02081445 Eh 13.06 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07993105 Eh 50.16 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)= 0.01673184 Eh 10.50 kcal/mol| | sn= 2 | S(rot)= 0.01607738 Eh 10.09 kcal/mol| | sn= 3 | S(rot)= 0.01569455 Eh 9.85 kcal/mol| | sn= 4 | S(rot)= 0.01542293 Eh 9.68 kcal/mol| | sn= 5 | S(rot)= 0.01521224 Eh 9.55 kcal/mol| | sn= 6 | S(rot)= 0.01504009 Eh 9.44 kcal/mol| | sn= 7 | S(rot)= 0.01489455 Eh 9.35 kcal/mol| | sn= 8 | S(rot)= 0.01476847 Eh 9.27 kcal/mol| | sn= 9 | S(rot)= 0.01465726 Eh 9.20 kcal/mol| | sn=10 | S(rot)= 0.01455778 Eh 9.14 kcal/mol| | sn=11 | S(rot)= 0.01446779 Eh 9.08 kcal/mol| | sn=12 | S(rot)= 0.01438564 Eh 9.03 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01033468 Eh 6.49 kcal/mol| | Cinfv | S(rot)= 0.01098914 Eh 6.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -1364.12086650 Eh Total entropy correction ... -0.07993105 Eh -50.16 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -1364.20079755 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.22251840 Eh 139.63 kcal/mol Maximum memory used throughout the entire PROP-calculation: 290.0 MB Actual Hessian File stored as naphthalene-12COOH_TCNB-15COOH.002.hess ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.423315947 Eh Current gradient norm .... 0.013936793 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: naphthalene-12COOH_TCNB-15COOH.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.859791962 Lowest eigenvalues of augmented Hessian: -0.002177466 0.000056247 0.000280377 0.001180196 0.001388335 Length of the computed step .... 0.593916320 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000971 iter: 5 x= -0.016794 g= 5.753731 f(x)= 0.033729 iter: 10 x= -0.029945 g= 0.486597 f(x)= 0.000000 The output lambda is .... -0.029945 (12 iterations) The final length of the internal step .... 0.100000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0062136977 Transforming coordinates: Iter 0: RMS(Cart)= 0.0360162758 RMS(Int)= 0.3901359826 Iter 5: RMS(Cart)= 0.0000153615 RMS(Int)= 0.0000087602 Iter 10: RMS(Cart)= 0.0000004954 RMS(Int)= 0.0000002908 done Storing new coordinates .... done The predicted energy change is .... -0.000529708 Previously predicted energy change .... -0.000782560 Actually observed energy change .... -0.000775904 Ratio of predicted to observed change .... 0.991494092 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007759040 0.0000050000 NO RMS gradient 0.0009203470 0.0001000000 NO MAX gradient 0.0065566807 0.0003000000 NO RMS step 0.0062136977 0.0020000000 NO MAX step 0.0367393480 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0055 Max(Angles) 0.78 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 ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3753 -0.000781 0.0004 1.3757 2. B(C 2,C 1) 1.4191 0.000281 0.0004 1.4194 3. B(C 3,C 2) 1.3703 0.000080 -0.0001 1.3702 4. B(C 4,C 3) 1.4210 -0.000285 0.0003 1.4213 5. B(C 5,C 4) 1.4213 -0.000338 0.0004 1.4217 6. B(C 5,C 0) 1.4201 0.000917 -0.0014 1.4187 7. B(C 6,C 5) 1.4257 -0.000043 0.0001 1.4258 8. B(C 7,C 6) 1.3698 0.000232 -0.0002 1.3696 9. B(C 8,C 7) 1.4192 -0.000191 0.0002 1.4193 10. B(C 9,C 8) 1.3700 -0.000237 0.0001 1.3701 11. B(C 9,C 4) 1.4233 0.000298 -0.0002 1.4231 12. B(H 10,C 0) 1.0968 0.001854 -0.0040 1.0928 13. B(C 11,C 1) 1.5131 0.002231 -0.0035 1.5096 14. B(O 12,C 11) 1.1977 -0.006557 0.0037 1.2014 15. B(O 13,C 11) 1.3458 -0.000581 0.0002 1.3460 16. B(H 14,O 13) 0.9677 -0.002521 0.0025 0.9702 17. B(H 15,C 2) 1.0893 -0.000268 0.0001 1.0893 18. B(H 16,C 3) 1.0902 0.000144 -0.0001 1.0901 19. B(H 17,C 9) 1.0899 -0.000207 0.0002 1.0901 20. B(H 18,C 8) 1.0891 0.000094 -0.0001 1.0890 21. B(H 19,C 7) 1.0888 0.000074 -0.0001 1.0887 22. B(H 20,C 6) 1.0889 -0.000278 0.0008 1.0897 23. B(C 22,C 21) 1.3996 0.002613 -0.0013 1.3983 24. B(C 23,C 22) 1.4060 0.001532 -0.0014 1.4047 25. B(C 24,C 23) 1.3887 0.000061 -0.0004 1.3883 26. B(C 25,C 24) 1.3927 -0.000190 -0.0001 1.3925 27. B(C 26,C 25) 1.4037 -0.000303 0.0003 1.4040 28. B(C 26,C 21) 1.4010 0.000715 -0.0009 1.4001 29. B(C 27,C 26) 1.4418 -0.000144 0.0001 1.4418 30. B(N 28,C 27) 1.1542 0.000443 -0.0002 1.1541 31. B(C 29,C 25) 1.4421 0.000476 -0.0006 1.4415 32. B(C 29,H 17) 3.2034 0.000788 -0.0034 3.2000 33. B(N 30,C 29) 1.1546 -0.000008 0.0000 1.1546 34. B(C 31,C 23) 1.4415 0.000498 -0.0009 1.4405 35. B(N 32,H 15) 2.9947 -0.000217 0.0027 2.9974 36. B(N 32,C 31) 1.1547 -0.000196 0.0000 1.1547 37. B(C 33,C 22) 1.4432 0.001162 -0.0012 1.4420 38. B(C 35,O 34) 1.1939 -0.004253 0.0020 1.1959 39. B(C 35,C 21) 1.5195 0.001047 -0.0008 1.5187 40. B(N 36,C 33) 1.1539 -0.002755 0.0011 1.1549 41. B(H 37,C 24) 1.0874 0.000319 -0.0004 1.0869 42. B(H 38,C 0) 2.6889 -0.000162 0.0055 2.6944 43. B(H 38,C 6) 3.0008 0.000212 -0.0041 2.9967 44. B(H 38,H 10) 2.2783 0.000013 0.0026 2.2809 45. B(H 38,H 20) 2.6216 0.000689 -0.0048 2.6169 46. B(O 39,H 20) 2.9690 -0.000419 -0.0054 2.9636 47. B(O 39,H 38) 0.9688 -0.001656 0.0016 0.9704 48. B(O 39,C 35) 1.3367 -0.001710 0.0018 1.3385 49. A(C 1,C 0,H 38) 123.50 -0.000575 0.52 124.01 50. A(C 5,C 0,H 10) 121.14 -0.000002 -0.19 120.95 51. A(C 5,C 0,H 38) 90.22 -0.000160 -0.15 90.07 52. A(C 1,C 0,H 10) 117.48 -0.000598 0.33 117.81 53. A(H 10,C 0,H 38) 56.65 0.000231 -0.16 56.49 54. A(C 1,C 0,C 5) 121.37 0.000604 -0.14 121.23 55. A(C 0,C 1,C 2) 119.36 -0.001114 0.26 119.62 56. A(C 0,C 1,C 11) 116.80 -0.002179 0.46 117.26 57. A(C 2,C 1,C 11) 123.82 0.003304 -0.74 123.08 58. A(C 3,C 2,H 15) 118.34 -0.002084 0.78 119.13 59. A(C 1,C 2,C 3) 120.48 0.000755 -0.18 120.31 60. A(C 1,C 2,H 15) 121.17 0.001335 -0.62 120.55 61. A(C 2,C 3,C 4) 121.02 0.000086 -0.03 120.99 62. A(C 4,C 3,H 16) 118.97 -0.000039 -0.04 118.94 63. A(C 2,C 3,H 16) 120.01 -0.000047 0.07 120.07 64. A(C 5,C 4,C 9) 119.09 0.000193 -0.04 119.04 65. A(C 3,C 4,C 9) 122.17 0.000296 -0.07 122.10 66. A(C 3,C 4,C 5) 118.74 -0.000489 0.11 118.86 67. A(C 0,C 5,C 4) 118.81 0.000130 -0.00 118.81 68. A(C 0,C 5,C 6) 122.15 -0.000029 -0.00 122.14 69. A(C 4,C 5,C 6) 119.03 -0.000106 0.01 119.04 70. A(C 5,C 6,H 20) 118.87 0.000047 0.15 119.02 71. A(C 7,C 6,H 20) 120.62 0.000021 -0.17 120.45 72. A(H 20,C 6,H 38) 59.49 0.000219 -0.04 59.45 73. A(C 7,C 6,H 38) 135.05 -0.000305 0.03 135.08 74. A(C 5,C 6,H 38) 78.12 -0.000104 0.19 78.31 75. A(C 5,C 6,C 7) 120.50 -0.000065 0.02 120.52 76. A(C 6,C 7,H 19) 120.18 0.000015 -0.01 120.16 77. A(C 6,C 7,C 8) 120.40 0.000114 -0.02 120.38 78. A(C 8,C 7,H 19) 119.43 -0.000129 0.03 119.46 79. A(C 9,C 8,H 18) 120.10 -0.000009 0.01 120.11 80. A(C 7,C 8,C 9) 120.38 -0.000029 -0.00 120.38 81. A(C 7,C 8,H 18) 119.52 0.000039 -0.00 119.51 82. A(C 4,C 9,C 8) 120.57 -0.000103 0.03 120.60 83. A(C 4,C 9,H 17) 119.08 0.000210 -0.02 119.06 84. A(C 8,C 9,H 17) 120.35 -0.000110 -0.01 120.34 85. A(C 0,H 10,H 38) 99.64 -0.000689 0.33 99.97 86. A(C 1,C 11,O 13) 117.36 0.002352 -0.20 117.15 87. A(C 1,C 11,O 12) 121.97 -0.000255 -0.02 121.95 88. A(O 12,C 11,O 13) 120.67 -0.002102 0.23 120.90 89. A(C 11,O 13,H 14) 112.22 0.000130 0.05 112.27 90. A(H 38,H 20,O 39) 18.66 -0.000270 0.07 18.73 91. A(C 6,H 20,O 39) 105.07 -0.000367 0.11 105.18 92. A(C 6,H 20,H 38) 99.54 -0.000164 -0.01 99.53 93. A(C 26,C 21,C 35) 118.23 -0.002952 0.36 118.59 94. A(C 22,C 21,C 35) 122.50 0.003687 -0.40 122.10 95. A(C 22,C 21,C 26) 119.10 -0.000723 0.05 119.15 96. A(C 23,C 22,C 33) 118.25 -0.001615 0.30 118.55 97. A(C 21,C 22,C 33) 121.51 0.002457 -0.38 121.13 98. A(C 21,C 22,C 23) 120.24 -0.000842 0.08 120.31 99. A(C 24,C 23,C 31) 119.68 -0.001618 0.33 120.01 100. A(C 22,C 23,C 31) 119.82 0.001168 -0.29 119.53 101. A(C 22,C 23,C 24) 120.44 0.000445 -0.04 120.40 102. A(C 25,C 24,H 37) 120.17 -0.000101 -0.01 120.16 103. A(C 23,C 24,H 37) 120.27 -0.000133 0.03 120.30 104. A(C 23,C 24,C 25) 119.54 0.000228 -0.02 119.52 105. A(C 26,C 25,C 29) 120.56 -0.000026 0.05 120.60 106. A(C 24,C 25,C 29) 118.98 0.000063 -0.09 118.89 107. A(C 24,C 25,C 26) 120.46 -0.000040 0.04 120.50 108. A(C 25,C 26,C 27) 118.44 -0.000425 0.05 118.49 109. A(C 21,C 26,C 27) 121.34 -0.000506 0.05 121.39 110. A(C 21,C 26,C 25) 120.20 0.000918 -0.10 120.09 111. L(C 26,C 27,N 28,C 21, 2) 174.45 -0.000081 0.17 174.62 112. L(C 26,C 27,N 28,C 21, 1) 183.23 -0.000279 0.16 183.38 113. L(C 25,C 29,N 30,C 24, 2) 182.45 0.000058 -0.13 182.32 114. L(C 25,C 29,N 30,C 24, 1) 178.68 0.000308 -0.19 178.49 115. L(C 23,C 31,N 32,C 24, 2) 172.79 0.000192 -0.32 172.47 116. L(C 23,C 31,N 32,C 24, 1) 179.96 -0.001187 0.61 180.57 117. L(C 22,C 33,N 36,C 21, 2) 182.70 0.000284 -0.32 182.38 118. L(C 22,C 33,N 36,C 21, 1) 181.96 0.001431 -0.78 181.18 119. A(O 34,C 35,O 39) 121.94 -0.001905 0.22 122.16 120. A(C 21,C 35,O 39) 117.77 0.002523 -0.34 117.43 121. A(C 21,C 35,O 34) 120.29 -0.000623 0.13 120.41 122. A(C 0,H 38,C 6) 51.57 0.000139 -0.02 51.55 123. A(C 0,H 38,H 10) 23.71 0.000458 -0.17 23.54 124. A(C 0,H 38,H 20) 61.59 0.000041 0.04 61.62 125. A(C 0,H 38,O 39) 157.82 -0.000221 0.06 157.88 126. A(C 6,H 38,H 10) 61.24 0.000358 -0.11 61.13 127. A(C 6,H 38,H 20) 20.97 -0.000056 0.05 21.02 128. A(C 6,H 38,O 39) 107.40 -0.000316 0.01 107.41 129. A(H 10,H 38,H 20) 61.81 0.000105 -0.01 61.80 130. A(H 10,H 38,O 39) 159.91 -0.000193 -0.11 159.80 131. A(H 20,H 38,O 39) 101.39 -0.000153 -0.11 101.28 132. A(H 20,O 39,H 38) 59.95 0.000423 0.04 59.99 133. A(H 20,O 39,C 35) 103.42 -0.000667 -0.36 103.05 134. A(C 35,O 39,H 38) 113.35 -0.000047 -0.19 113.16 135. D(C 2,C 1,C 0,C 5) 4.97 0.000256 -0.27 4.70 136. D(C 2,C 1,C 0,H 38) 119.11 0.000059 -0.15 118.96 137. D(C 11,C 1,C 0,H 10) 3.79 0.000326 -0.67 3.12 138. D(C 2,C 1,C 0,H 10) -174.40 -0.000114 -0.04 -174.43 139. D(C 11,C 1,C 0,C 5) -176.85 0.000696 -0.90 -177.74 140. D(C 3,C 2,C 1,C 0) -3.42 -0.000359 0.22 -3.20 141. D(H 15,C 2,C 1,C 0) 175.61 0.000081 -0.21 175.40 142. D(H 15,C 2,C 1,C 11) -2.44 -0.000279 0.45 -1.99 143. D(C 3,C 2,C 1,C 11) 178.53 -0.000719 0.87 179.40 144. D(C 4,C 3,C 2,H 15) -179.85 -0.000318 0.42 -179.43 145. D(H 16,C 3,C 2,C 1) 179.12 0.000362 -0.25 178.87 146. D(H 16,C 3,C 2,H 15) 0.06 -0.000098 0.18 0.24 147. D(C 4,C 3,C 2,C 1) -0.79 0.000141 -0.00 -0.79 148. D(C 5,C 4,C 3,C 2) 3.42 0.000187 -0.17 3.25 149. D(C 5,C 4,C 3,H 16) -176.49 -0.000032 0.07 -176.42 150. D(C 9,C 4,C 3,C 2) -176.55 0.000451 -0.34 -176.89 151. D(C 9,C 4,C 3,H 16) 3.54 0.000232 -0.10 3.43 152. D(C 6,C 5,C 0,H 10) -3.78 0.000035 0.13 -3.64 153. D(C 0,C 5,C 4,C 9) 178.09 -0.000549 0.29 178.38 154. D(C 6,C 5,C 4,C 3) 178.90 0.000065 -0.13 178.77 155. D(C 6,C 5,C 4,C 9) -1.13 -0.000191 0.03 -1.09 156. D(C 0,C 5,C 4,C 3) -1.89 -0.000293 0.12 -1.77 157. D(C 4,C 5,C 0,H 38) -132.76 0.000574 -0.36 -133.12 158. D(C 4,C 5,C 0,H 10) 177.03 0.000405 -0.13 176.90 159. D(C 6,C 5,C 0,C 1) 176.88 -0.000346 0.37 177.25 160. D(C 4,C 5,C 0,C 1) -2.31 0.000024 0.11 -2.20 161. D(H 38,C 6,C 5,C 0) -41.56 -0.000130 -0.06 -41.62 162. D(H 20,C 6,C 5,C 0) 3.34 0.000039 -0.05 3.28 163. D(H 20,C 6,C 5,C 4) -177.48 -0.000330 0.21 -177.27 164. D(C 7,C 6,C 5,C 4) 1.94 -0.000049 0.05 1.99 165. D(C 7,C 6,C 5,C 0) -177.25 0.000321 -0.21 -177.46 166. D(H 19,C 7,C 6,H 20) -1.62 0.000205 -0.11 -1.73 167. D(H 19,C 7,C 6,C 5) 178.97 -0.000082 0.05 179.03 168. D(C 8,C 7,C 6,H 38) -105.67 0.000678 -0.43 -106.10 169. D(C 8,C 7,C 6,H 20) 178.33 0.000450 -0.23 178.10 170. D(C 8,C 7,C 6,C 5) -1.07 0.000163 -0.07 -1.14 171. D(H 18,C 8,C 7,H 19) -0.42 -0.000025 0.00 -0.42 172. D(H 18,C 8,C 7,C 6) 179.63 -0.000268 0.12 179.75 173. D(C 9,C 8,C 7,H 19) 179.31 0.000203 -0.11 179.20 174. D(C 9,C 8,C 7,C 6) -0.64 -0.000040 0.01 -0.64 175. D(H 17,C 9,C 8,H 18) 0.70 -0.000291 0.16 0.86 176. D(C 4,C 9,C 8,H 18) -178.82 0.000024 -0.04 -178.86 177. D(C 4,C 9,C 8,C 7) 1.45 -0.000205 0.08 1.53 178. D(H 17,C 9,C 4,C 5) 179.92 0.000630 -0.29 179.63 179. D(H 17,C 9,C 4,C 3) -0.11 0.000365 -0.12 -0.22 180. D(H 17,C 9,C 8,C 7) -179.03 -0.000521 0.27 -178.75 181. D(C 8,C 9,C 4,C 3) 179.42 0.000052 0.08 179.50 182. D(C 8,C 9,C 4,C 5) -0.55 0.000317 -0.10 -0.65 183. D(H 38,H 10,C 0,C 5) 66.90 -0.000025 -0.20 66.70 184. D(H 38,H 10,C 0,C 1) -113.73 0.000349 -0.43 -114.16 185. D(O 12,C 11,C 1,C 2) 160.00 0.001147 -2.11 157.89 186. D(O 12,C 11,C 1,C 0) -18.09 0.000781 -1.47 -19.56 187. D(O 13,C 11,C 1,C 2) -20.81 0.000711 -1.63 -22.44 188. D(O 13,C 11,C 1,C 0) 161.10 0.000344 -0.99 160.10 189. D(H 14,O 13,C 11,O 12) 168.81 0.000571 -1.40 167.41 190. D(H 14,O 13,C 11,C 1) -10.39 0.000986 -1.87 -12.26 191. D(O 39,H 20,C 6,C 5) -71.54 0.000218 -0.14 -71.68 192. D(O 39,H 20,C 6,C 7) 109.04 -0.000063 0.02 109.07 193. D(O 39,H 20,C 6,H 38) -18.25 0.000244 -0.05 -18.29 194. D(H 38,H 20,C 6,C 7) 127.29 -0.000307 0.07 127.36 195. D(H 38,H 20,C 6,C 5) -53.29 -0.000025 -0.09 -53.38 196. D(C 23,C 22,C 21,C 35) 174.78 -0.000297 0.31 175.09 197. D(C 23,C 22,C 21,C 26) -0.44 -0.000333 0.20 -0.23 198. D(C 33,C 22,C 21,C 35) -4.97 -0.000453 0.41 -4.56 199. D(C 33,C 22,C 21,C 26) 179.81 -0.000489 0.31 180.11 200. D(C 31,C 23,C 22,C 33) -2.91 0.000430 -0.27 -3.18 201. D(C 31,C 23,C 22,C 21) 177.33 0.000269 -0.17 177.16 202. D(C 24,C 23,C 22,C 33) 179.91 0.000598 -0.28 179.63 203. D(C 24,C 23,C 22,C 21) 0.15 0.000437 -0.18 -0.03 204. D(H 37,C 24,C 23,C 31) 2.41 -0.000210 0.08 2.49 205. D(H 37,C 24,C 23,C 22) 179.59 -0.000299 0.07 179.66 206. D(C 25,C 24,C 23,C 31) -176.22 0.000033 -0.04 -176.27 207. D(C 25,C 24,C 23,C 22) 0.96 -0.000056 -0.05 0.91 208. D(C 29,C 25,C 24,H 37) -1.31 -0.000430 0.21 -1.10 209. D(C 29,C 25,C 24,C 23) 177.33 -0.000672 0.33 177.66 210. D(C 26,C 25,C 24,H 37) 179.59 -0.000175 0.13 179.72 211. D(C 26,C 25,C 24,C 23) -1.77 -0.000418 0.25 -1.52 212. D(C 27,C 26,C 25,C 29) 0.48 0.000328 -0.16 0.32 213. D(C 27,C 26,C 25,C 24) 179.56 0.000070 -0.08 179.48 214. D(C 21,C 26,C 25,C 29) -177.59 0.000780 -0.30 -177.90 215. D(C 21,C 26,C 25,C 24) 1.49 0.000522 -0.22 1.27 216. D(C 27,C 26,C 21,C 35) 6.19 -0.000024 -0.21 5.97 217. D(C 27,C 26,C 21,C 22) -178.39 0.000326 -0.15 -178.54 218. D(C 25,C 26,C 21,C 35) -175.80 -0.000487 -0.07 -175.87 219. D(C 25,C 26,C 21,C 22) -0.37 -0.000137 -0.00 -0.38 220. D(O 39,C 35,C 21,C 26) -133.45 0.001416 -0.55 -134.00 221. D(O 39,C 35,C 21,C 22) 51.29 0.001282 -0.64 50.65 222. D(O 34,C 35,C 21,C 26) 46.27 0.000499 -0.55 45.72 223. D(O 34,C 35,C 21,C 22) -128.99 0.000365 -0.64 -129.63 224. D(C 0,H 38,H 20,O 39) 164.79 -0.000216 0.20 164.99 225. D(C 6,H 38,H 20,O 39) 109.06 -0.000458 0.31 109.37 226. D(H 10,H 38,H 20,O 39) -168.23 0.000288 0.01 -168.22 227. D(H 10,H 38,H 20,C 6) 82.71 0.000746 -0.30 82.41 228. D(C 6,H 38,H 10,C 0) -59.09 0.000140 -0.10 -59.19 229. D(H 20,H 38,H 10,C 0) -82.97 0.000249 -0.17 -83.14 230. D(O 39,H 38,H 10,C 0) -118.59 -0.000384 0.00 -118.59 231. D(H 10,H 38,C 6,C 5) 48.38 0.000592 -0.19 48.20 232. D(H 20,H 38,C 6,C 7) -104.28 -0.000332 0.29 -103.98 233. D(H 20,H 38,C 6,C 5) 134.16 -0.000015 0.06 134.22 234. D(O 39,H 38,C 6,H 20) 76.16 0.000366 -0.33 75.83 235. D(O 39,H 38,C 6,C 7) -28.12 0.000034 -0.04 -28.15 236. D(H 10,H 38,C 6,C 7) 169.95 0.000275 0.05 170.00 237. D(O 39,H 38,C 6,C 5) -149.68 0.000351 -0.27 -149.95 238. D(H 10,H 38,C 0,C 1) 103.11 -0.000361 0.08 103.19 239. D(H 20,H 38,C 0,H 10) 84.05 0.000030 -0.07 83.98 240. D(O 39,H 38,H 20,C 6) -109.06 0.000458 -0.31 -109.37 241. D(H 20,H 38,C 0,C 5) -44.02 0.000018 -0.03 -44.05 242. D(H 20,H 38,C 0,C 1) -172.84 -0.000331 0.01 -172.83 243. D(O 39,H 38,C 0,H 10) 126.99 0.000295 -0.61 126.39 244. D(C 0,H 38,H 20,C 6) 55.73 0.000242 -0.11 55.62 245. D(O 39,H 38,C 0,C 5) -1.08 0.000283 -0.57 -1.65 246. D(O 39,H 38,C 0,C 1) -129.90 -0.000065 -0.53 -130.42 247. D(H 20,O 39,H 38,C 6) -20.76 0.000032 -0.01 -20.77 248. D(H 20,O 39,H 38,H 10) 31.57 0.000559 -0.16 31.41 249. D(C 35,O 39,H 38,C 6) 71.66 -0.000586 -0.33 71.33 250. D(C 35,O 39,H 38,H 10) 124.00 -0.000060 -0.49 123.51 251. D(C 35,O 39,H 38,H 20) 92.42 -0.000619 -0.32 92.10 252. D(H 20,O 39,C 35,O 34) -116.00 -0.000037 0.38 -115.62 253. D(H 20,O 39,C 35,C 21) 63.72 -0.000966 0.39 64.10 254. D(H 38,O 39,C 35,O 34) -178.76 -0.000254 0.48 -178.28 255. D(H 38,O 39,C 35,C 21) 0.96 -0.001183 0.48 1.44 256. D(C 35,O 39,H 38,C 0) 54.74 -0.000832 0.12 54.87 257. D(H 38,O 39,H 20,C 6) 74.86 0.000321 -0.29 74.58 258. D(C 35,O 39,H 20,H 38) -109.43 -0.000319 0.02 -109.41 259. D(C 35,O 39,H 20,C 6) -34.57 0.000002 -0.26 -34.83 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.043 %) Internal coordinates : 0.000 s ( 0.081 %) B/P matrices and projection : 0.014 s ( 9.807 %) Hessian update/contruction : 0.124 s (84.336 %) Making the step : 0.007 s ( 4.716 %) Converting the step to Cartesian: 0.001 s ( 0.376 %) Storing new data : 0.000 s ( 0.030 %) Checking convergence : 0.000 s ( 0.035 %) Final printing : 0.001 s ( 0.574 %) Total time : 0.147 s Time for energy+gradient : 64.217 s Time for complete geometry iter : 796.699 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.101408 1.464377 2.024314 C -2.322993 0.838265 1.933494 C -2.383401 -0.579273 1.891998 C -1.230941 -1.320313 1.875858 C 0.043639 -0.691379 1.883200 C 0.108985 0.725682 1.978306 C 1.385952 1.358936 2.012787 C 2.533085 0.617108 1.914354 C 2.466391 -0.796106 1.800823 C 1.254306 -1.434915 1.801528 H -1.092923 2.550113 2.147787 C -3.551603 1.715389 1.939918 O -3.526260 2.842037 2.356358 O -4.687539 1.184956 1.450023 H -4.530052 0.354099 0.974459 H -3.344032 -1.092909 1.895310 H -1.281747 -2.409116 1.862553 H 1.204706 -2.521829 1.734723 H 3.387172 -1.371744 1.719282 H 3.504683 1.108157 1.925400 H 1.436422 2.441083 2.130939 C 0.411523 1.249446 -1.276622 C -0.961234 0.986104 -1.237692 C -1.430704 -0.337193 -1.277493 C -0.537761 -1.397330 -1.356484 C 0.830908 -1.141550 -1.377010 C 1.309747 0.178015 -1.350652 C 2.735486 0.392634 -1.361941 N 3.884752 0.492271 -1.328504 C 1.746945 -2.254102 -1.407646 N 2.457524 -3.164159 -1.407638 C -2.844734 -0.592287 -1.174413 N -3.973082 -0.781839 -1.018822 C -1.923988 2.057042 -1.163837 O 1.775918 2.957071 -2.170001 C 0.960214 2.663895 -1.346067 N -2.711922 2.897521 -1.082356 H -0.902501 -2.420921 -1.381664 H -0.137816 3.164956 0.169858 O 0.499476 3.548437 -0.453400 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.081359 2.767271 3.825399 1 C 6.0000 0 12.011 -4.389821 1.584091 3.653774 2 C 6.0000 0 12.011 -4.503975 -1.094668 3.575358 3 C 6.0000 0 12.011 -2.326142 -2.495030 3.544859 4 C 6.0000 0 12.011 0.082467 -1.306516 3.558733 5 C 6.0000 0 12.011 0.205953 1.371340 3.738456 6 C 6.0000 0 12.011 2.619070 2.568017 3.803616 7 C 6.0000 0 12.011 4.786836 1.166165 3.617606 8 C 6.0000 0 12.011 4.660804 -1.504423 3.403063 9 C 6.0000 0 12.011 2.370294 -2.711597 3.404395 10 H 1.0000 0 1.008 -2.065325 4.819015 4.058729 11 C 6.0000 0 12.011 -6.711557 3.241616 3.665913 12 O 8.0000 0 15.999 -6.663666 5.370671 4.452871 13 O 8.0000 0 15.999 -8.858165 2.239243 2.740147 14 H 1.0000 0 1.008 -8.560558 0.669149 1.841461 15 H 1.0000 0 1.008 -6.319305 -2.065300 3.581618 16 H 1.0000 0 1.008 -2.422150 -4.552570 3.519714 17 H 1.0000 0 1.008 2.276565 -4.765566 3.278151 18 H 1.0000 0 1.008 6.400828 -2.592221 3.248972 19 H 1.0000 0 1.008 6.622892 2.094112 3.638478 20 H 1.0000 0 1.008 2.714445 4.612978 4.026890 21 C 6.0000 0 12.011 0.777666 2.361111 -2.412466 22 C 6.0000 0 12.011 -1.816470 1.863466 -2.338899 23 C 6.0000 0 12.011 -2.703638 -0.637203 -2.414111 24 C 6.0000 0 12.011 -1.016222 -2.640570 -2.563384 25 C 6.0000 0 12.011 1.570188 -2.157216 -2.602172 26 C 6.0000 0 12.011 2.475063 0.336400 -2.552362 27 C 6.0000 0 12.011 5.169319 0.741971 -2.573696 28 N 7.0000 0 14.007 7.341118 0.930256 -2.510510 29 C 6.0000 0 12.011 3.301247 -4.259636 -2.660065 30 N 7.0000 0 14.007 4.644047 -5.979394 -2.660050 31 C 6.0000 0 12.011 -5.375769 -1.119261 -2.219318 32 N 7.0000 0 14.007 -7.508036 -1.477461 -1.925294 33 C 6.0000 0 12.011 -3.635810 3.887246 -2.199333 34 O 8.0000 0 15.999 3.355999 5.588055 -4.100708 35 C 6.0000 0 12.011 1.814541 5.034032 -2.543697 36 N 7.0000 0 14.007 -5.124790 5.475522 -2.045356 37 H 1.0000 0 1.008 -1.705481 -4.574878 -2.610967 38 H 1.0000 0 1.008 -0.260435 5.980899 0.320985 39 O 8.0000 0 15.999 0.943873 6.705575 -0.856802 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375694598633 0.00000000 0.00000000 C 2 1 0 1.419431386290 119.61945290 0.00000000 C 3 2 1 1.370241719079 120.30738138 356.79520283 C 4 3 2 1.421326408451 120.98802797 359.20463808 C 1 2 3 1.418745230717 121.22919054 4.70481354 C 6 1 2 1.425778358435 122.14488742 177.24498657 C 7 6 1 1.369638911566 120.51937112 182.53983292 C 8 7 6 1.419334928412 120.37653544 358.85777721 C 9 8 7 1.370120251278 120.38185254 359.36290719 H 1 2 3 1.092767471734 117.81056991 185.56769878 C 2 1 3 1.509592992208 117.25640752 177.54748512 O 12 2 1 1.201415148592 121.95013798 340.43984108 O 12 2 1 1.345996226467 117.15053312 160.10331519 H 14 12 2 0.970199949359 112.26534237 347.73895297 H 3 2 1 1.089332878118 120.55239944 175.40611746 H 4 3 2 1.090069562810 120.07449427 178.87141911 H 10 9 8 1.090093796119 120.33821875 181.24842218 H 9 8 7 1.088965352862 119.51082893 179.74985675 H 8 7 6 1.088693925208 120.16131113 179.02485459 H 7 6 1 1.089747313687 119.02232312 3.28267067 C 6 1 2 3.310651608514 91.57429968 94.96638092 C 22 6 1 1.398330199284 81.55396083 318.13402041 C 23 22 6 1.404671147654 120.31377047 275.21338258 C 24 23 22 1.388335256105 120.39885192 359.96980935 C 25 24 23 1.392515679588 119.52079051 0.90718996 C 22 6 1 1.400089546740 89.40085483 198.52426733 C 27 22 6 1.441846383408 121.39169224 261.43966505 N 28 27 22 1.154061684402 175.82326798 146.38932703 C 26 25 24 1.441469902136 118.89131583 177.65469797 N 30 26 25 1.154610940889 178.08024325 320.91703923 C 24 23 22 1.440548807851 119.52892535 177.15633913 N 32 24 23 1.154688543935 176.29522409 284.84791380 C 23 22 6 1.441962735017 121.13226145 95.56218553 O 22 6 1 2.361288946900 122.62844501 97.77453351 C 35 22 6 1.195907455234 33.68816473 314.91718819 N 34 23 22 1.154939692967 178.36948475 222.83117020 H 25 24 23 1.086926522405 120.30450135 179.66187680 H 36 35 22 1.937719860891 149.55409782 178.14686552 O 39 36 35 0.970386443361 39.42733322 2.87474249 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599686035331 0.00000000 0.00000000 C 2 1 0 2.682336585981 119.61945290 0.00000000 C 3 2 1 2.589381586334 120.30738138 356.79520283 C 4 3 2 2.685917658883 120.98802797 359.20463808 C 1 2 3 2.681039939862 121.22919054 4.70481354 C 6 1 2 2.694330625113 122.14488742 177.24498657 C 7 6 1 2.588242445221 120.51937112 182.53983292 C 8 7 6 2.682154307008 120.37653544 358.85777721 C 9 8 7 2.589152045454 120.38185254 359.36290719 H 1 2 3 2.065031249635 117.81056991 185.56769878 C 2 1 3 2.852717328961 117.25640752 177.54748512 O 12 2 1 2.270345603983 121.95013798 340.43984108 O 12 2 1 2.543564245315 117.15053312 160.10331519 H 14 12 2 1.833412199433 112.26534237 347.73895297 H 3 2 1 2.058540808320 120.55239944 175.40611746 H 4 3 2 2.059932940635 120.07449427 178.87141911 H 10 9 8 2.059978734952 120.33821875 181.24842218 H 9 8 7 2.057846286238 119.51082893 179.74985675 H 8 7 6 2.057333362307 120.16131113 179.02485459 H 7 6 1 2.059323978046 119.02232312 3.28267067 C 6 1 2 6.256224864917 91.57429968 94.96638092 C 22 6 1 2.642461121438 81.55396083 318.13402041 C 23 22 6 2.654443777286 120.31377047 275.21338258 C 24 23 22 2.623573416106 120.39885192 359.96980935 C 25 24 23 2.631473271612 119.52079051 0.90718996 C 22 6 1 2.645785806305 89.40085483 198.52426733 C 27 22 6 2.724694791826 121.39169224 261.43966505 N 28 27 22 2.180860525172 175.82326798 146.38932703 C 26 25 24 2.723983345327 118.89131583 177.65469797 N 30 26 25 2.181898469510 178.08024325 320.91703923 C 24 23 22 2.722242729384 119.52892535 177.15633913 N 32 24 23 2.182045118013 176.29522409 284.84791380 C 23 22 6 2.724914664501 121.13226145 95.56218553 O 22 6 1 4.462189432696 122.62844501 97.77453351 C 35 22 6 2.259937571906 33.68816473 314.91718819 N 34 23 22 2.182519720902 178.36948475 222.83117020 H 25 24 23 2.053993455041 120.30450135 179.66187680 H 36 35 22 3.661759861344 149.55409782 178.14686552 O 39 36 35 1.833764622023 39.42733322 2.87474249 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18274 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48127 la=0 lb=0: 4884 shell pairs la=1 lb=0: 6584 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2485 shell pairs la=2 lb=1: 1746 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2841.657805524821 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.296e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209827 Total number of batches ... 3298 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26503 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59221 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1481 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129864 Total number of batches ... 1035 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3093244075330404 0.00e+00 4.92e-04 4.67e-03 1.79e-02 0.700 4.0 2 -1364.3101968314763326 -8.72e-04 4.31e-04 4.16e-03 1.46e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3109135503650577 -7.17e-04 3.89e-04 3.80e-03 1.15e-02 0.700 1.9 4 -1364.3114761061610807 -5.63e-04 1.03e-03 9.93e-03 8.70e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3130966890080344 -1.62e-03 1.31e-04 8.03e-04 1.06e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3131104437793510 -1.38e-05 8.15e-05 4.52e-04 1.90e-04 4.0 7 -1364.3131143301375232 -3.89e-06 5.78e-05 3.13e-04 7.22e-05 3.1 8 -1364.3131150952299322 -7.65e-07 1.33e-05 8.99e-05 2.05e-05 2.8 9 -1364.3131151099846647 -1.48e-08 7.21e-06 5.06e-05 1.75e-05 2.5 10 -1364.3131151491156743 -3.91e-08 2.04e-06 1.39e-05 3.46e-06 2.4 11 -1364.3131151489219519 1.94e-10 1.01e-06 7.48e-06 2.88e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.944 sec) Old exchange energy : -55.874824529 Eh New exchange energy : -55.874901418 Eh Exchange energy change after final integration : -0.000076889 Eh Total energy after final integration : -1364.313192040 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31319203999169 Eh -37124.84935 eV Components: Nuclear Repulsion : 2841.65780552482056 Eh 77325.44004 eV Electronic Energy : -4205.97092067554695 Eh -114450.28729 eV One Electron Energy: -7497.90738560530372 Eh -204028.43257 eV Two Electron Energy: 3291.93646492975631 Eh 89578.14528 eV Virial components: Potential Energy : -2721.73052916347569 Eh -74062.05294 eV Kinetic Energy : 1357.41733712348400 Eh 36937.20359 eV Virial Ratio : 2.00508012880631 DFT components: N(Alpha) : 100.999600817355 electrons N(Beta) : 100.999600817355 electrons N(Total) : 201.999201634710 electrons E(X) : -120.658159694636 Eh E(C) : -8.584443135593 Eh E(XC) : -129.242602830229 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9372e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 7.4815e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.0134e-06 Tolerance : 1.0000e-09 Last DIIS Error ... 1.0612e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 2.8770e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 4.7358e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 39.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6308, 0.9823, 0.2168) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110629711 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.423821750955 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.1 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000111240 0.000661646 0.001318008 2 C : -0.000606431 0.000199996 0.001178795 3 C : -0.000561499 -0.000794715 0.001095966 4 C : -0.000480390 -0.001093999 0.001090116 5 C : 0.000042188 -0.000706550 0.001328758 6 C : 0.000219178 0.000391077 0.001423986 7 C : 0.000740453 0.000720580 0.001202515 8 C : 0.000963136 0.000280179 0.000968995 9 C : 0.000927088 -0.000424729 0.001001852 10 C : 0.000568078 -0.000957637 0.001121673 11 H : -0.000032840 0.000285486 0.000236369 12 C : -0.000865024 0.000516880 0.000593805 13 O : -0.000394362 0.000590651 0.000451505 14 O : -0.000915289 0.000110245 0.000245576 15 H : -0.000296958 0.000095694 0.000057561 16 H : -0.000185349 -0.000242913 0.000169251 17 H : -0.000118048 -0.000301417 0.000143247 18 H : 0.000097605 -0.000294693 0.000180103 19 H : 0.000232123 -0.000126732 0.000120453 20 H : 0.000218754 0.000109224 0.000115618 21 H : 0.000173096 0.000235056 0.000196978 22 C : 0.000191879 0.000625865 -0.001202913 23 C : -0.000433530 0.000302976 -0.001341904 24 C : -0.000537262 -0.000487229 -0.001319953 25 C : -0.000304076 -0.000916409 -0.001114129 26 C : 0.000134551 -0.000751278 -0.001142942 27 C : 0.000504799 -0.000083248 -0.001251186 28 C : 0.001186742 0.000144610 -0.000803068 29 N : 0.001206215 0.000156613 -0.000415978 30 C : 0.000390198 -0.001067568 -0.000673836 31 N : 0.000442452 -0.000944301 -0.000289164 32 C : -0.000931312 -0.000650291 -0.000989937 33 N : -0.001043660 -0.000646735 -0.000668984 34 C : -0.000699867 0.000942681 -0.001005345 35 O : 0.000295819 0.000751373 -0.000523378 36 C : 0.000360569 0.001097054 -0.000516195 37 N : -0.000662898 0.001022033 -0.000743332 38 H : -0.000097140 -0.000296993 -0.000152494 39 H : 0.000150614 0.000456935 -0.000115223 40 O : 0.000231641 0.001090584 0.000028831 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0075941760 RMS gradient ... 0.0006932502 MAX gradient ... 0.0014239860 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000254259 -0.000317146 0.000042765 2 C : -0.000015044 -0.000098753 0.000276206 3 C : 0.000056843 0.000519898 -0.000479977 4 C : -0.000074700 -0.000096107 -0.000052403 5 C : 0.000034859 -0.000010421 -0.000013239 6 C : 0.000052386 -0.000019112 0.000222082 7 C : 0.000837546 0.000132858 0.000027959 8 C : -0.000117738 -0.000179904 0.000047889 9 C : -0.000008476 0.000029186 -0.000071132 10 C : 0.000019577 -0.000031590 0.000047687 11 H : -0.000430290 0.000546910 0.000142129 12 C : 0.000150542 0.000238708 -0.000083988 13 O : -0.000059834 -0.000163270 -0.000538900 14 O : -0.000010438 0.000237192 -0.000670597 15 H : -0.000061528 -0.000240269 0.000848137 16 H : 0.000152726 -0.000300370 -0.000248173 17 H : -0.000027806 -0.000002604 -0.000003682 18 H : -0.000040092 0.000015945 -0.000053625 19 H : 0.000004414 -0.000008221 -0.000004805 20 H : 0.000011015 -0.000007620 -0.000022835 21 H : -0.000412250 -0.000297356 0.000663176 22 C : 0.000008625 0.000001857 0.000366704 23 C : 0.000052121 -0.000061527 -0.000194491 24 C : -0.000042375 0.000032706 -0.000154777 25 C : -0.000032618 -0.000014940 -0.000083579 26 C : 0.000033681 0.000006339 0.000041050 27 C : 0.000035996 0.000019468 0.000174320 28 C : -0.000001480 -0.000046089 -0.000262926 29 N : 0.000001546 0.000013936 0.000163155 30 C : 0.000010109 -0.000054604 -0.000135984 31 N : 0.000034008 0.000026985 0.000099729 32 C : -0.000036756 0.000170008 0.000364577 33 N : -0.000018206 -0.000121648 -0.000046747 34 C : 0.000038990 0.000239245 -0.000167522 35 O : -0.000464175 0.000110889 -0.000205528 36 C : -0.000167577 0.000073058 -0.000389584 37 N : -0.000013666 -0.000152153 0.000277570 38 H : -0.000019336 -0.000019918 -0.000050147 39 H : 0.000248685 0.000853531 0.001121209 40 O : 0.000016456 -0.001025094 -0.000991701 Difference to translation invariance: : -0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001020338 0.0000796393 -0.0002349947 Norm of the Cartesian gradient ... 0.0031581240 RMS gradient ... 0.0002882960 MAX gradient ... 0.0011212089 ------- TIMINGS ------- Total SCF gradient time .... 16.689 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.8%) RI-J Coulomb gradient .... 0.946 sec ( 5.7%) COSX gradient .... 14.141 sec ( 84.7%) XC gradient .... 1.430 sec ( 8.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.1 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.423821751 Eh Current gradient norm .... 0.003158124 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.150 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.851981366 Lowest eigenvalues of augmented Hessian: -0.001136391 0.000090045 0.000277715 0.001146126 0.001414160 Length of the computed step .... 0.614534694 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000971 iter: 5 x= -0.009794 g= 6.328938 f(x)= 0.012031 iter: 10 x= -0.010548 g= 3.216701 f(x)= -0.000000 The output lambda is .... -0.010548 (10 iterations) The final length of the internal step .... 0.150000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0093205465 Transforming coordinates: Iter 0: RMS(Cart)= 0.0264154474 RMS(Int)= 0.3894189953 Iter 5: RMS(Cart)= 0.0000175292 RMS(Int)= 0.0000100284 Iter 10: RMS(Cart)= 0.0000005186 RMS(Int)= 0.0000002982 done Storing new coordinates .... done The predicted energy change is .... -0.000292839 Previously predicted energy change .... -0.000529708 Actually observed energy change .... -0.000505804 Ratio of predicted to observed change .... 0.954872424 New trust radius .... 0.225000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005058039 0.0000050000 NO RMS gradient 0.0001787319 0.0001000000 NO MAX gradient 0.0009040219 0.0003000000 NO RMS step 0.0093205465 0.0020000000 NO MAX step 0.0574753526 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0171 Max(Angles) 0.84 Max(Dihed) 3.29 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3757 -0.000012 -0.0002 1.3754 2. B(C 2,C 1) 1.4194 -0.000034 0.0001 1.4195 3. B(C 3,C 2) 1.3702 -0.000078 0.0001 1.3704 4. B(C 4,C 3) 1.4213 -0.000100 0.0001 1.4214 5. B(C 5,C 4) 1.4218 -0.000026 0.0000 1.4218 6. B(C 5,C 0) 1.4187 0.000065 0.0000 1.4188 7. B(C 6,C 5) 1.4258 -0.000039 -0.0001 1.4257 8. B(C 7,C 6) 1.3696 0.000030 0.0001 1.3697 9. B(C 8,C 7) 1.4193 -0.000027 -0.0000 1.4193 10. B(C 9,C 8) 1.3701 -0.000041 -0.0000 1.3701 11. B(C 9,C 4) 1.4231 -0.000028 0.0002 1.4233 12. B(H 10,C 0) 1.0928 0.000220 -0.0002 1.0925 13. B(C 11,C 1) 1.5096 0.000024 -0.0002 1.5094 14. B(O 12,C 11) 1.2014 -0.000342 -0.0001 1.2013 15. B(O 13,C 11) 1.3460 -0.000001 0.0002 1.3462 16. B(H 14,O 13) 0.9702 -0.000218 0.0005 0.9707 17. B(H 15,C 2) 1.0893 -0.000021 -0.0001 1.0892 18. B(H 16,C 3) 1.0901 0.000004 0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000015 0.0000 1.0901 20. B(H 18,C 8) 1.0890 0.000008 0.0000 1.0890 21. B(H 19,C 7) 1.0887 0.000007 0.0000 1.0887 22. B(H 20,C 6) 1.0897 -0.000108 0.0001 1.0899 23. B(C 22,C 21) 1.3983 -0.000033 0.0004 1.3987 24. B(C 23,C 22) 1.4047 -0.000039 0.0002 1.4048 25. B(C 24,C 23) 1.3883 0.000070 -0.0003 1.3881 26. B(C 25,C 24) 1.3925 0.000126 -0.0001 1.3924 27. B(C 26,C 25) 1.4040 0.000051 0.0000 1.4040 28. B(C 26,C 21) 1.4001 0.000015 0.0003 1.4004 29. B(C 27,C 26) 1.4418 -0.000006 0.0000 1.4419 30. B(N 28,C 27) 1.1541 0.000008 0.0000 1.1541 31. B(C 29,C 25) 1.4415 0.000044 -0.0000 1.4415 32. B(C 29,H 17) 3.2000 0.000093 0.0005 3.2005 33. B(N 30,C 29) 1.1546 0.000000 -0.0000 1.1546 34. B(C 31,C 23) 1.4405 0.000099 -0.0001 1.4404 35. B(N 32,H 15) 2.9974 -0.000205 0.0085 3.0060 36. B(N 32,C 31) 1.1547 0.000043 -0.0000 1.1547 37. B(C 33,C 22) 1.4420 0.000050 0.0002 1.4421 38. B(C 35,O 34) 1.1959 -0.000148 -0.0001 1.1958 39. B(C 35,C 21) 1.5187 -0.000030 0.0004 1.5192 40. B(N 36,C 33) 1.1549 -0.000082 -0.0000 1.1549 41. B(H 37,C 24) 1.0869 0.000027 -0.0000 1.0869 42. B(H 38,C 0) 2.6943 -0.000279 0.0090 2.7033 43. B(H 38,C 6) 2.9967 0.000321 -0.0075 2.9892 44. B(H 38,H 10) 2.2809 -0.000180 0.0071 2.2880 45. B(H 38,H 20) 2.6169 0.000280 -0.0105 2.6064 46. B(O 39,H 20) 2.9636 0.000333 -0.0171 2.9465 47. B(O 39,H 38) 0.9704 -0.000088 -0.0002 0.9702 48. B(O 39,C 35) 1.3385 -0.000164 0.0003 1.3388 49. A(C 1,C 0,H 38) 124.01 -0.000298 0.60 124.61 50. A(C 5,C 0,H 10) 120.95 0.000100 -0.17 120.78 51. A(C 5,C 0,H 38) 90.07 0.000125 -0.33 89.74 52. A(C 1,C 0,H 10) 117.81 -0.000112 0.20 118.01 53. A(H 10,C 0,H 38) 56.49 0.000056 -0.06 56.43 54. A(C 1,C 0,C 5) 121.23 0.000014 -0.03 121.20 55. A(C 0,C 1,C 2) 119.62 -0.000150 0.06 119.68 56. A(C 0,C 1,C 11) 117.26 -0.000009 0.15 117.41 57. A(C 2,C 1,C 11) 123.08 0.000174 -0.24 122.84 58. A(C 3,C 2,H 15) 119.13 -0.000458 0.30 119.43 59. A(C 1,C 2,C 3) 120.31 0.000149 -0.04 120.27 60. A(C 1,C 2,H 15) 120.55 0.000313 -0.27 120.29 61. A(C 2,C 3,C 4) 120.99 -0.000011 0.00 120.99 62. A(C 4,C 3,H 16) 118.94 0.000033 -0.02 118.91 63. A(C 2,C 3,H 16) 120.07 -0.000022 0.02 120.09 64. A(C 5,C 4,C 9) 119.04 0.000069 -0.01 119.04 65. A(C 3,C 4,C 9) 122.10 -0.000014 -0.00 122.10 66. A(C 3,C 4,C 5) 118.86 -0.000055 0.01 118.87 67. A(C 0,C 5,C 4) 118.81 0.000039 0.01 118.82 68. A(C 0,C 5,C 6) 122.14 -0.000006 0.00 122.14 69. A(C 4,C 5,C 6) 119.04 -0.000034 -0.01 119.04 70. A(C 5,C 6,H 20) 119.02 -0.000062 0.15 119.18 71. A(C 7,C 6,H 20) 120.45 0.000091 -0.17 120.28 72. A(H 20,C 6,H 38) 59.45 -0.000018 -0.18 59.27 73. A(C 7,C 6,H 38) 135.08 0.000032 0.00 135.08 74. A(C 5,C 6,H 38) 78.31 -0.000076 0.31 78.62 75. A(C 5,C 6,C 7) 120.52 -0.000028 0.01 120.53 76. A(C 6,C 7,H 19) 120.16 -0.000009 -0.01 120.15 77. A(C 6,C 7,C 8) 120.38 0.000043 -0.00 120.38 78. A(C 8,C 7,H 19) 119.46 -0.000034 0.01 119.47 79. A(C 9,C 8,H 18) 120.11 0.000006 0.01 120.11 80. A(C 7,C 8,C 9) 120.38 -0.000018 -0.01 120.37 81. A(C 7,C 8,H 18) 119.51 0.000013 0.01 119.52 82. A(C 4,C 9,C 8) 120.60 -0.000030 0.02 120.62 83. A(C 4,C 9,H 17) 119.06 -0.000005 0.01 119.07 84. A(C 8,C 9,H 17) 120.34 0.000035 -0.02 120.31 85. A(C 0,H 10,H 38) 99.97 -0.000136 0.16 100.13 86. A(C 1,C 11,O 13) 117.15 -0.000196 -0.04 117.11 87. A(C 1,C 11,O 12) 121.95 0.000274 -0.03 121.92 88. A(O 12,C 11,O 13) 120.90 -0.000078 0.07 120.97 89. A(C 11,O 13,H 14) 112.27 -0.000155 0.04 112.30 90. A(H 38,H 20,O 39) 18.73 -0.000041 0.14 18.87 91. A(C 6,H 20,O 39) 105.18 0.000004 0.28 105.46 92. A(C 6,H 20,H 38) 99.53 0.000064 0.13 99.67 93. A(C 26,C 21,C 35) 118.59 0.000270 -0.07 118.52 94. A(C 22,C 21,C 35) 122.10 -0.000309 0.15 122.24 95. A(C 22,C 21,C 26) 119.15 0.000033 -0.06 119.10 96. A(C 23,C 22,C 33) 118.55 -0.000056 -0.15 118.41 97. A(C 21,C 22,C 33) 121.13 -0.000019 0.14 121.27 98. A(C 21,C 22,C 23) 120.31 0.000076 0.01 120.32 99. A(C 24,C 23,C 31) 120.01 0.000052 0.05 120.06 100. A(C 22,C 23,C 31) 119.53 0.000011 -0.08 119.45 101. A(C 22,C 23,C 24) 120.40 -0.000063 0.03 120.43 102. A(C 25,C 24,H 37) 120.16 0.000008 0.01 120.17 103. A(C 23,C 24,H 37) 120.30 -0.000011 0.02 120.33 104. A(C 23,C 24,C 25) 119.52 0.000002 -0.03 119.49 105. A(C 26,C 25,C 29) 120.60 -0.000053 0.03 120.63 106. A(C 24,C 25,C 29) 118.89 0.000048 -0.05 118.85 107. A(C 24,C 25,C 26) 120.50 0.000005 0.02 120.52 108. A(C 25,C 26,C 27) 118.49 0.000014 -0.10 118.39 109. A(C 21,C 26,C 27) 121.39 0.000040 0.07 121.46 110. A(C 21,C 26,C 25) 120.09 -0.000055 0.03 120.12 111. L(C 26,C 27,N 28,C 21, 2) 174.62 -0.000075 0.25 174.87 112. L(C 26,C 27,N 28,C 21, 1) 183.38 -0.000082 0.23 183.61 113. L(C 25,C 29,N 30,C 24, 2) 182.32 0.000058 -0.22 182.10 114. L(C 25,C 29,N 30,C 24, 1) 178.49 0.000089 -0.08 178.41 115. L(C 23,C 31,N 32,C 24, 2) 172.47 0.000138 -0.49 171.97 116. L(C 23,C 31,N 32,C 24, 1) 180.56 -0.000146 0.28 180.84 117. L(C 22,C 33,N 36,C 21, 2) 182.38 0.000146 -0.16 182.22 118. L(C 22,C 33,N 36,C 21, 1) 181.18 0.000230 0.06 181.24 119. A(O 34,C 35,O 39) 122.16 0.000073 -0.02 122.14 120. A(C 21,C 35,O 39) 117.43 -0.000194 -0.00 117.42 121. A(C 21,C 35,O 34) 120.41 0.000122 0.02 120.44 122. A(C 0,H 38,C 6) 51.55 -0.000013 0.02 51.57 123. A(C 0,H 38,H 10) 23.54 0.000081 -0.10 23.44 124. A(C 0,H 38,H 20) 61.62 -0.000037 0.08 61.70 125. A(C 0,H 38,O 39) 157.88 -0.000053 -0.16 157.71 126. A(C 6,H 38,H 10) 61.13 0.000036 -0.00 61.13 127. A(C 6,H 38,H 20) 21.02 -0.000046 0.05 21.07 128. A(C 6,H 38,O 39) 107.41 0.000003 -0.31 107.10 129. A(H 10,H 38,H 20) 61.80 0.000000 0.08 61.88 130. A(H 10,H 38,O 39) 159.80 0.000081 -0.41 159.39 131. A(H 20,H 38,O 39) 101.28 0.000070 -0.48 100.80 132. A(H 20,O 39,H 38) 59.99 -0.000029 0.34 60.33 133. A(H 20,O 39,C 35) 103.05 0.000347 -0.84 102.21 134. A(C 35,O 39,H 38) 113.16 -0.000032 -0.23 112.92 135. D(C 2,C 1,C 0,C 5) 4.70 0.000187 -0.24 4.46 136. D(C 2,C 1,C 0,H 38) 118.96 0.000106 -0.19 118.77 137. D(C 11,C 1,C 0,H 10) 3.12 0.000418 -0.79 2.33 138. D(C 2,C 1,C 0,H 10) -174.43 0.000034 0.00 -174.43 139. D(C 11,C 1,C 0,C 5) -177.75 0.000571 -1.03 -178.78 140. D(C 3,C 2,C 1,C 0) -3.20 -0.000092 0.19 -3.02 141. D(H 15,C 2,C 1,C 0) 175.41 0.000079 -0.04 175.36 142. D(H 15,C 2,C 1,C 11) -1.99 -0.000323 0.80 -1.19 143. D(C 3,C 2,C 1,C 11) 179.40 -0.000494 1.03 180.43 144. D(C 4,C 3,C 2,H 15) -179.43 -0.000237 0.26 -179.17 145. D(H 16,C 3,C 2,C 1) 178.87 0.000095 -0.17 178.71 146. D(H 16,C 3,C 2,H 15) 0.24 -0.000083 0.06 0.31 147. D(C 4,C 3,C 2,C 1) -0.80 -0.000059 0.03 -0.77 148. D(C 5,C 4,C 3,C 2) 3.25 0.000111 -0.19 3.06 149. D(C 5,C 4,C 3,H 16) -176.42 -0.000041 -0.00 -176.42 150. D(C 9,C 4,C 3,C 2) -176.89 0.000199 -0.32 -177.22 151. D(C 9,C 4,C 3,H 16) 3.44 0.000047 -0.13 3.30 152. D(C 6,C 5,C 0,H 10) -3.64 -0.000114 0.10 -3.55 153. D(C 0,C 5,C 4,C 9) 178.38 -0.000100 0.27 178.64 154. D(C 6,C 5,C 4,C 3) 178.77 0.000111 -0.12 178.64 155. D(C 6,C 5,C 4,C 9) -1.09 0.000026 0.00 -1.09 156. D(C 0,C 5,C 4,C 3) -1.77 -0.000015 0.14 -1.63 157. D(C 4,C 5,C 0,H 38) -133.12 0.000135 -0.42 -133.54 158. D(C 4,C 5,C 0,H 10) 176.90 0.000016 -0.17 176.73 159. D(C 6,C 5,C 0,C 1) 177.24 -0.000270 0.35 177.60 160. D(C 4,C 5,C 0,C 1) -2.21 -0.000140 0.08 -2.13 161. D(H 38,C 6,C 5,C 0) -41.62 0.000082 -0.12 -41.73 162. D(H 20,C 6,C 5,C 0) 3.28 0.000033 -0.20 3.08 163. D(H 20,C 6,C 5,C 4) -177.27 -0.000097 0.07 -177.19 164. D(C 7,C 6,C 5,C 4) 1.99 -0.000030 -0.05 1.94 165. D(C 7,C 6,C 5,C 0) -177.46 0.000100 -0.32 -177.78 166. D(H 19,C 7,C 6,H 20) -1.73 0.000039 -0.03 -1.76 167. D(H 19,C 7,C 6,C 5) 179.02 -0.000027 0.09 179.12 168. D(C 8,C 7,C 6,H 38) -106.10 0.000142 -0.50 -106.60 169. D(C 8,C 7,C 6,H 20) 178.10 0.000077 -0.08 178.02 170. D(C 8,C 7,C 6,C 5) -1.14 0.000010 0.04 -1.10 171. D(H 18,C 8,C 7,H 19) -0.42 0.000001 -0.03 -0.44 172. D(H 18,C 8,C 7,C 6) 179.75 -0.000036 0.03 179.78 173. D(C 9,C 8,C 7,H 19) 179.20 0.000050 -0.04 179.16 174. D(C 9,C 8,C 7,C 6) -0.64 0.000012 0.01 -0.62 175. D(H 17,C 9,C 8,H 18) 0.86 -0.000061 0.03 0.89 176. D(C 4,C 9,C 8,H 18) -178.86 0.000033 -0.07 -178.93 177. D(C 4,C 9,C 8,C 7) 1.53 -0.000016 -0.06 1.47 178. D(H 17,C 9,C 4,C 5) 179.63 0.000089 -0.06 179.58 179. D(H 17,C 9,C 4,C 3) -0.22 0.000001 0.08 -0.15 180. D(H 17,C 9,C 8,C 7) -178.75 -0.000110 0.05 -178.70 181. D(C 8,C 9,C 4,C 3) 179.50 -0.000092 0.18 179.68 182. D(C 8,C 9,C 4,C 5) -0.65 -0.000004 0.05 -0.60 183. D(H 38,H 10,C 0,C 5) 66.70 0.000144 -0.38 66.32 184. D(H 38,H 10,C 0,C 1) -114.16 0.000296 -0.63 -114.78 185. D(O 12,C 11,C 1,C 2) 157.90 0.000904 -3.29 154.60 186. D(O 12,C 11,C 1,C 0) -19.56 0.000515 -2.47 -22.03 187. D(O 13,C 11,C 1,C 2) -22.44 0.000670 -2.72 -25.16 188. D(O 13,C 11,C 1,C 0) 160.10 0.000281 -1.90 158.21 189. D(H 14,O 13,C 11,O 12) 167.41 0.000608 -2.05 165.36 190. D(H 14,O 13,C 11,C 1) -12.26 0.000838 -2.62 -14.88 191. D(O 39,H 20,C 6,C 5) -71.68 0.000095 -0.24 -71.92 192. D(O 39,H 20,C 6,C 7) 109.07 0.000029 -0.12 108.95 193. D(O 39,H 20,C 6,H 38) -18.29 0.000022 -0.12 -18.41 194. D(H 38,H 20,C 6,C 7) 127.36 0.000006 -0.00 127.36 195. D(H 38,H 20,C 6,C 5) -53.38 0.000072 -0.12 -53.51 196. D(C 23,C 22,C 21,C 35) 175.09 -0.000177 0.38 175.48 197. D(C 23,C 22,C 21,C 26) -0.23 -0.000097 0.09 -0.15 198. D(C 33,C 22,C 21,C 35) -4.56 -0.000271 0.30 -4.25 199. D(C 33,C 22,C 21,C 26) -179.89 -0.000192 0.01 -179.88 200. D(C 31,C 23,C 22,C 33) -3.18 0.000163 0.01 -3.18 201. D(C 31,C 23,C 22,C 21) 177.16 0.000071 -0.07 177.08 202. D(C 24,C 23,C 22,C 33) 179.63 0.000154 0.08 179.71 203. D(C 24,C 23,C 22,C 21) -0.03 0.000062 -0.00 -0.03 204. D(H 37,C 24,C 23,C 31) 2.49 -0.000019 -0.01 2.48 205. D(H 37,C 24,C 23,C 22) 179.66 -0.000012 -0.08 179.58 206. D(C 25,C 24,C 23,C 31) -176.27 0.000031 -0.01 -176.28 207. D(C 25,C 24,C 23,C 22) 0.91 0.000039 -0.09 0.82 208. D(C 29,C 25,C 24,H 37) -1.10 -0.000066 0.07 -1.03 209. D(C 29,C 25,C 24,C 23) 177.65 -0.000116 0.08 177.73 210. D(C 26,C 25,C 24,H 37) 179.72 -0.000053 0.09 179.81 211. D(C 26,C 25,C 24,C 23) -1.52 -0.000103 0.09 -1.43 212. D(C 27,C 26,C 25,C 29) 0.32 0.000071 -0.00 0.31 213. D(C 27,C 26,C 25,C 24) 179.48 0.000058 -0.02 179.46 214. D(C 21,C 26,C 25,C 29) -177.90 0.000079 0.01 -177.89 215. D(C 21,C 26,C 25,C 24) 1.27 0.000067 -0.00 1.26 216. D(C 27,C 26,C 21,C 35) 5.97 0.000146 -0.36 5.61 217. D(C 27,C 26,C 21,C 22) -178.54 0.000043 -0.07 -178.60 218. D(C 25,C 26,C 21,C 35) -175.87 0.000137 -0.38 -176.25 219. D(C 25,C 26,C 21,C 22) -0.38 0.000033 -0.09 -0.46 220. D(O 39,C 35,C 21,C 26) -134.00 -0.000085 -1.18 -135.18 221. D(O 39,C 35,C 21,C 22) 50.65 0.000004 -1.47 49.18 222. D(O 34,C 35,C 21,C 26) 45.72 0.000224 -1.15 44.57 223. D(O 34,C 35,C 21,C 22) -129.63 0.000314 -1.45 -131.07 224. D(C 0,H 38,H 20,O 39) 164.99 -0.000137 0.27 165.26 225. D(C 6,H 38,H 20,O 39) 109.37 -0.000149 0.36 109.74 226. D(H 10,H 38,H 20,O 39) -168.22 -0.000040 0.14 -168.08 227. D(H 10,H 38,H 20,C 6) 82.41 0.000109 -0.22 82.18 228. D(C 6,H 38,H 10,C 0) -59.19 0.000059 0.01 -59.18 229. D(H 20,H 38,H 10,C 0) -83.14 0.000115 -0.04 -83.18 230. D(O 39,H 38,H 10,C 0) -118.59 0.000106 0.23 -118.35 231. D(H 10,H 38,C 6,C 5) 48.20 0.000079 -0.16 48.04 232. D(H 20,H 38,C 6,C 7) -103.98 -0.000105 0.41 -103.57 233. D(H 20,H 38,C 6,C 5) 134.22 0.000004 0.06 134.28 234. D(O 39,H 38,C 6,H 20) 75.83 0.000155 -0.51 75.32 235. D(O 39,H 38,C 6,C 7) -28.15 0.000050 -0.10 -28.25 236. D(H 10,H 38,C 6,C 7) 170.00 -0.000031 0.19 170.19 237. D(O 39,H 38,C 6,C 5) -149.95 0.000159 -0.45 -150.40 238. D(H 10,H 38,C 0,C 1) 103.19 0.000038 -0.09 103.10 239. D(H 20,H 38,C 0,H 10) 83.98 0.000060 0.06 84.05 240. D(O 39,H 38,H 20,C 6) -109.37 0.000149 -0.36 -109.74 241. D(H 20,H 38,C 0,C 5) -44.05 0.000062 -0.01 -44.06 242. D(H 20,H 38,C 0,C 1) -172.83 0.000098 -0.02 -172.85 243. D(O 39,H 38,C 0,H 10) 126.39 0.000394 -1.15 125.24 244. D(C 0,H 38,H 20,C 6) 55.62 0.000012 -0.09 55.53 245. D(O 39,H 38,C 0,C 5) -1.65 0.000397 -1.23 -2.87 246. D(O 39,H 38,C 0,C 1) -130.42 0.000433 -1.24 -131.66 247. D(H 20,O 39,H 38,C 6) -20.77 0.000025 0.04 -20.73 248. D(H 20,O 39,H 38,H 10) 31.41 0.000016 -0.27 31.15 249. D(C 35,O 39,H 38,C 6) 71.33 0.000456 -0.72 70.61 250. D(C 35,O 39,H 38,H 10) 123.51 0.000447 -1.02 122.49 251. D(C 35,O 39,H 38,H 20) 92.10 0.000431 -0.76 91.34 252. D(H 20,O 39,C 35,O 34) -115.62 -0.000166 0.86 -114.76 253. D(H 20,O 39,C 35,C 21) 64.10 0.000149 0.89 64.99 254. D(H 38,O 39,C 35,O 34) -178.28 -0.000259 0.80 -177.48 255. D(H 38,O 39,C 35,C 21) 1.44 0.000056 0.83 2.27 256. D(C 35,O 39,H 38,C 0) 54.87 0.000157 0.29 55.16 257. D(H 38,O 39,H 20,C 6) 74.58 0.000155 -0.27 74.31 258. D(C 35,O 39,H 20,H 38) -109.41 0.000222 -0.19 -109.60 259. D(C 35,O 39,H 20,C 6) -34.83 0.000377 -0.46 -35.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.197 %) Internal coordinates : 0.000 s ( 0.359 %) B/P matrices and projection : 0.015 s (48.199 %) Hessian update/contruction : 0.002 s ( 5.775 %) Making the step : 0.012 s (38.839 %) Converting the step to Cartesian: 0.001 s ( 2.587 %) Storing new data : 0.000 s ( 0.159 %) Checking convergence : 0.000 s ( 0.213 %) Final printing : 0.001 s ( 3.665 %) Total time : 0.031 s Time for energy+gradient : 61.776 s Time for complete geometry iter : 62.216 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.111993 1.462892 2.015771 C -2.331486 0.831597 1.937257 C -2.387780 -0.586331 1.899565 C -1.232582 -1.323225 1.878831 C 0.039810 -0.689659 1.878113 C 0.100652 0.728093 1.965813 C 1.375624 1.365505 1.994887 C 2.525195 0.626939 1.899330 C 2.463110 -0.787034 1.793342 C 1.253028 -1.429534 1.798291 H -1.103228 2.548623 2.136705 C -3.566246 1.699069 1.970879 O -3.552474 2.805730 2.438006 O -4.696122 1.178239 1.456653 H -4.525907 0.389162 0.917513 H -3.348998 -1.098458 1.913397 H -1.279058 -2.412311 1.871209 H 1.207228 -2.517004 1.738060 H 3.385687 -1.360160 1.714452 H 3.495129 1.121337 1.907772 H 1.425885 2.448269 2.108535 C 0.422329 1.248709 -1.277334 C -0.951389 0.988428 -1.237921 C -1.424097 -0.333959 -1.275505 C -0.534487 -1.396665 -1.352754 C 0.834672 -1.144195 -1.375651 C 1.317185 0.174120 -1.351502 C 2.743905 0.382338 -1.364846 N 3.894078 0.472538 -1.335850 C 1.747098 -2.259703 -1.406123 N 2.453365 -3.173097 -1.408140 C -2.838805 -0.583529 -1.170258 N -3.968047 -0.762407 -1.008884 C -1.914356 2.059401 -1.164106 O 1.813021 2.948126 -2.147073 C 0.978096 2.661146 -1.340554 N -2.703322 2.899030 -1.084232 H -0.901808 -2.419398 -1.374814 H -0.142179 3.166560 0.154362 O 0.500459 3.551447 -0.462164 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.101362 2.764465 3.809255 1 C 6.0000 0 12.011 -4.405870 1.571491 3.660885 2 C 6.0000 0 12.011 -4.512251 -1.108004 3.589657 3 C 6.0000 0 12.011 -2.329243 -2.500532 3.550476 4 C 6.0000 0 12.011 0.075231 -1.303267 3.549120 5 C 6.0000 0 12.011 0.190205 1.375897 3.714847 6 C 6.0000 0 12.011 2.599552 2.580430 3.769790 7 C 6.0000 0 12.011 4.771927 1.184743 3.589213 8 C 6.0000 0 12.011 4.654604 -1.487278 3.388925 9 C 6.0000 0 12.011 2.367880 -2.701428 3.398278 10 H 1.0000 0 1.008 -2.084798 4.816200 4.037788 11 C 6.0000 0 12.011 -6.739229 3.210776 3.724421 12 O 8.0000 0 15.999 -6.713202 5.302061 4.607163 13 O 8.0000 0 15.999 -8.874384 2.226549 2.752676 14 H 1.0000 0 1.008 -8.552725 0.735410 1.733848 15 H 1.0000 0 1.008 -6.328688 -2.075786 3.615797 16 H 1.0000 0 1.008 -2.417069 -4.558607 3.536072 17 H 1.0000 0 1.008 2.281330 -4.756448 3.284457 18 H 1.0000 0 1.008 6.398021 -2.570331 3.239844 19 H 1.0000 0 1.008 6.604836 2.119021 3.605166 20 H 1.0000 0 1.008 2.694531 4.626558 3.984554 21 C 6.0000 0 12.011 0.798086 2.359718 -2.413811 22 C 6.0000 0 12.011 -1.797865 1.867857 -2.339331 23 C 6.0000 0 12.011 -2.691154 -0.631092 -2.410355 24 C 6.0000 0 12.011 -1.010034 -2.639315 -2.556334 25 C 6.0000 0 12.011 1.577301 -2.162216 -2.599604 26 C 6.0000 0 12.011 2.489120 0.329039 -2.553968 27 C 6.0000 0 12.011 5.185229 0.722514 -2.579185 28 N 7.0000 0 14.007 7.358741 0.892968 -2.524390 29 C 6.0000 0 12.011 3.301537 -4.270220 -2.657188 30 N 7.0000 0 14.007 4.636188 -5.996283 -2.660999 31 C 6.0000 0 12.011 -5.364564 -1.102710 -2.211467 32 N 7.0000 0 14.007 -7.498522 -1.440740 -1.906514 33 C 6.0000 0 12.011 -3.617609 3.891703 -2.199842 34 O 8.0000 0 15.999 3.426113 5.571150 -4.057380 35 C 6.0000 0 12.011 1.848334 5.028836 -2.533280 36 N 7.0000 0 14.007 -5.108539 5.478372 -2.048901 37 H 1.0000 0 1.008 -1.704170 -4.572001 -2.598023 38 H 1.0000 0 1.008 -0.268679 5.983931 0.291703 39 O 8.0000 0 15.999 0.945730 6.711263 -0.873363 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375449592474 0.00000000 0.00000000 C 2 1 0 1.419545173627 119.67806661 0.00000000 C 3 2 1 1.370374120897 120.27106416 356.98448468 C 4 3 2 1.421403868263 120.99280077 359.23127389 C 1 2 3 1.418778747293 121.20368559 4.46406520 C 6 1 2 1.425724805490 122.14547248 177.59488297 C 7 6 1 1.369717279119 120.53340563 182.21947292 C 8 7 6 1.419298002970 120.37678482 358.89796303 C 9 8 7 1.370084145041 120.36822612 359.37602167 H 1 2 3 1.092480867567 118.00640220 185.57444159 C 2 1 3 1.509394246225 117.40286633 176.74719545 O 12 2 1 1.201288859585 121.91946705 337.96832796 O 12 2 1 1.346220834599 117.11180959 158.20587420 H 14 12 2 0.970715157314 112.30101019 345.12133264 H 3 2 1 1.089222061688 120.28494909 175.36838800 H 4 3 2 1.090103795862 120.09241779 178.70490996 H 10 9 8 1.090099065593 120.31323769 181.29609971 H 9 8 7 1.088965416170 119.51683213 179.77704848 H 8 7 6 1.088702179769 120.15310530 179.11805649 H 7 6 1 1.089871680701 119.17836222 3.08470345 C 6 1 2 3.300380730670 92.07513975 95.63719380 C 22 6 1 1.398714221296 81.21262206 318.39870464 C 23 22 6 1.404838877216 120.32356970 275.23693358 C 24 23 22 1.388062725539 120.43129029 359.96927048 C 25 24 23 1.392429703495 119.49108698 0.81755985 C 22 6 1 1.400360813447 89.61499956 198.85279277 C 27 22 6 1.441895349955 121.46456001 261.10938441 N 28 27 22 1.154068809464 175.70303559 149.47323244 C 26 25 24 1.441460561255 118.84491112 177.73160545 N 30 26 25 1.154601427368 178.07751880 325.10909135 C 24 23 22 1.440402592159 119.44729502 177.08469965 N 32 24 23 1.154654250057 176.02892462 288.63983711 C 23 22 6 1.442129105594 121.26889115 95.50684678 O 22 6 1 2.361882382201 122.19094853 98.45098679 C 35 22 6 1.195796742446 33.67917660 313.88972211 N 34 23 22 1.154913367553 178.37483876 219.34165833 H 25 24 23 1.086919546642 120.32680568 179.57662734 H 36 35 22 1.935260914379 149.59848558 177.42994458 O 39 36 35 0.970167838096 39.58093148 4.22700635 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599223040790 0.00000000 0.00000000 C 2 1 0 2.682551612885 119.67806661 0.00000000 C 3 2 1 2.589631789508 120.27106416 356.98448468 C 4 3 2 2.686064036714 120.99280077 359.23127389 C 1 2 3 2.681103277012 121.20368559 4.46406520 C 6 1 2 2.694229424713 122.14547248 177.59488297 C 7 6 1 2.588390538435 120.53340563 182.21947292 C 8 7 6 2.682084528034 120.37678482 358.89796303 C 9 8 7 2.589083814556 120.36822612 359.37602167 H 1 2 3 2.064489646251 118.00640220 185.57444159 C 2 1 3 2.852341753483 117.40286633 176.74719545 O 12 2 1 2.270106952345 121.91946705 337.96832796 O 12 2 1 2.543988693172 117.11180959 158.20587420 H 14 12 2 1.834385801369 112.30101019 345.12133264 H 3 2 1 2.058331395616 120.28494909 175.36838800 H 4 3 2 2.059997631727 120.09241779 178.70490996 H 10 9 8 2.059988692815 120.31323769 181.29609971 H 9 8 7 2.057846405872 119.51683213 179.77704848 H 8 7 6 2.057348961167 120.15310530 179.11805649 H 7 6 1 2.059558997641 119.17836222 3.08470345 C 6 1 2 6.236815718638 92.07513975 95.63719380 C 22 6 1 2.643186817870 81.21262206 318.39870464 C 23 22 6 2.654760740223 120.32356970 275.23693358 C 24 23 22 2.623058407973 120.43129029 359.96927048 C 25 24 23 2.631310800343 119.49108698 0.81755985 C 22 6 1 2.646298426090 89.61499956 198.85279277 C 27 22 6 2.724787325189 121.46456001 261.10938441 N 28 27 22 2.180873989588 175.70303559 149.47323244 C 26 25 24 2.723965693621 118.84491112 177.73160545 N 30 26 25 2.181880491560 178.07751880 325.10909135 C 24 23 22 2.721966421771 119.44729502 177.08469965 N 32 24 23 2.181980311977 176.02892462 288.63983711 C 23 22 6 2.725229059329 121.26889115 95.50684678 O 22 6 1 4.463310862894 122.19094853 98.45098679 C 35 22 6 2.259728355059 33.67917660 313.88972211 N 34 23 22 2.182469973080 178.37483876 219.34165833 H 25 24 23 2.053980272758 120.32680568 179.57662734 H 36 35 22 3.657113125858 149.59848558 177.42994458 O 39 36 35 1.833351517940 39.58093148 4.22700635 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18263 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48137 la=0 lb=0: 4886 shell pairs la=1 lb=0: 6580 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2481 shell pairs la=2 lb=1: 1743 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2841.349527069357 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.293e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209830 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26504 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59209 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129882 Total number of batches ... 1036 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3095032732612708 0.00e+00 4.79e-04 7.14e-03 3.06e-02 0.700 4.0 2 -1364.3103582048875069 -8.55e-04 4.27e-04 6.37e-03 2.51e-02 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3110672135576351 -7.09e-04 3.97e-04 5.86e-03 2.01e-02 0.700 1.9 4 -1364.3116276126288540 -5.60e-04 1.06e-03 1.53e-02 1.51e-02 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3132606147196384 -1.63e-03 1.29e-04 1.15e-03 1.61e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3132745660773253 -1.40e-05 7.42e-05 5.46e-04 2.00e-04 4.0 7 -1364.3132782424022480 -3.68e-06 4.84e-05 3.79e-04 7.74e-05 2.9 8 -1364.3132789474707351 -7.05e-07 1.22e-05 9.02e-05 2.06e-05 2.8 9 -1364.3132789344385856 1.30e-08 7.21e-06 5.57e-05 2.89e-05 2.5 10 -1364.3132789835467520 -4.91e-08 1.71e-06 1.01e-05 2.65e-06 2.4 11 -1364.3132789824626343 1.08e-09 8.32e-07 5.67e-06 3.06e-06 2.8 12 -1364.3132789843234605 -1.86e-09 2.98e-07 2.03e-06 7.43e-07 2.2 13 -1364.3132789840906298 2.33e-10 2.10e-07 1.34e-06 4.05e-07 1.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.749 sec) Old exchange energy : -55.874903254 Eh New exchange energy : -55.874987715 Eh Exchange energy change after final integration : -0.000084461 Eh Total energy after final integration : -1364.313363445 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31336344454894 Eh -37124.85401 eV Components: Nuclear Repulsion : 2841.34952706935701 Eh 77317.05135 eV Electronic Energy : -4205.66280605256452 Eh -114441.90307 eV One Electron Energy: -7497.25251113356353 Eh -204010.61253 eV Two Electron Energy: 3291.58970508099901 Eh 89568.70946 eV Virial components: Potential Energy : -2721.73016414722497 Eh -74062.04301 eV Kinetic Energy : 1357.41680070267626 Eh 36937.18900 eV Virial Ratio : 2.00508065226414 DFT components: N(Alpha) : 100.999560341281 electrons N(Beta) : 100.999560341281 electrons N(Total) : 201.999120682563 electrons E(X) : -120.658292688326 Eh E(C) : -8.584626367696 Eh E(XC) : -129.242919056021 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.3283e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.3371e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.1035e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.6137e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 4.0544e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 1.8151e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 42.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.6 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6289, 0.9779, 0.2236) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110721782 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424085226855 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000111279 0.000666483 0.001314100 2 C : -0.000604633 0.000198705 0.001174306 3 C : -0.000555825 -0.000798085 0.001089746 4 C : -0.000477798 -0.001095620 0.001089770 5 C : 0.000043763 -0.000706828 0.001334829 6 C : 0.000217303 0.000394757 0.001431110 7 C : 0.000740374 0.000724804 0.001215719 8 C : 0.000967234 0.000284475 0.000981159 9 C : 0.000930060 -0.000421838 0.001011811 10 C : 0.000571168 -0.000955894 0.001129353 11 H : -0.000032469 0.000287042 0.000236021 12 C : -0.000860481 0.000510016 0.000588809 13 O : -0.000387996 0.000577654 0.000446680 14 O : -0.000911583 0.000116192 0.000230221 15 H : -0.000299261 0.000092778 0.000057807 16 H : -0.000184557 -0.000242583 0.000167541 17 H : -0.000117567 -0.000301107 0.000142902 18 H : 0.000098389 -0.000294317 0.000181358 19 H : 0.000232896 -0.000126708 0.000122771 20 H : 0.000219827 0.000110497 0.000117767 21 H : 0.000173069 0.000236811 0.000200012 22 C : 0.000190813 0.000627726 -0.001211034 23 C : -0.000437606 0.000306348 -0.001343840 24 C : -0.000540745 -0.000486471 -0.001324288 25 C : -0.000308731 -0.000919569 -0.001117699 26 C : 0.000131309 -0.000755890 -0.001146234 27 C : 0.000503224 -0.000086094 -0.001259758 28 C : 0.001187856 0.000138957 -0.000808735 29 N : 0.001209250 0.000148389 -0.000418390 30 C : 0.000387089 -0.001071964 -0.000672795 31 N : 0.000438792 -0.000946293 -0.000286792 32 C : -0.000932653 -0.000646507 -0.000992596 33 N : -0.001051247 -0.000645483 -0.000674993 34 C : -0.000703299 0.000948707 -0.000996387 35 O : 0.000302283 0.000754012 -0.000518274 36 C : 0.000362502 0.001101424 -0.000522739 37 N : -0.000664972 0.001025422 -0.000724621 38 H : -0.000098396 -0.000297440 -0.000152841 39 H : 0.000147016 0.000457039 -0.000116140 40 O : 0.000226882 0.001090455 0.000024364 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0076079543 RMS gradient ... 0.0006945080 MAX gradient ... 0.0014311095 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000100330 -0.000223381 -0.000028677 2 C : 0.000055550 -0.000107814 0.000088674 3 C : 0.000106037 0.000196144 -0.000431545 4 C : -0.000034860 -0.000040574 -0.000043486 5 C : 0.000002638 0.000003127 -0.000003122 6 C : 0.000058153 -0.000029113 0.000142756 7 C : 0.000383044 0.000089192 0.000015363 8 C : -0.000054271 -0.000111909 0.000027138 9 C : -0.000019443 0.000017049 -0.000058373 10 C : 0.000026143 -0.000020467 -0.000013006 11 H : -0.000182649 0.000385986 -0.000017724 12 C : 0.000053179 0.000416170 -0.000089644 13 O : -0.000033039 -0.000398539 -0.000369149 14 O : 0.000004149 0.000031880 -0.000178184 15 H : -0.000082475 0.000155158 0.000356695 16 H : 0.000085274 -0.000121951 -0.000063829 17 H : -0.000001682 -0.000007299 0.000009094 18 H : 0.000004904 0.000018739 -0.000025288 19 H : 0.000004720 -0.000004318 -0.000006347 20 H : 0.000008200 -0.000001422 -0.000019755 21 H : -0.000095701 -0.000231738 0.000647606 22 C : 0.000129835 0.000024264 0.000247495 23 C : -0.000018123 -0.000021094 -0.000191193 24 C : -0.000026644 0.000003629 -0.000087105 25 C : -0.000011113 0.000001440 -0.000024127 26 C : 0.000002289 0.000017153 0.000005018 27 C : 0.000035707 -0.000018975 0.000164614 28 C : -0.000036442 -0.000032407 -0.000100992 29 N : 0.000025494 0.000017513 0.000075409 30 C : 0.000007479 -0.000046304 -0.000027376 31 N : 0.000008972 0.000008777 0.000038731 32 C : -0.000022947 0.000025712 0.000153944 33 N : 0.000026724 -0.000121605 0.000082413 34 C : -0.000217934 0.000208830 0.000014287 35 O : -0.000446745 0.000037122 0.000024259 36 C : -0.000048384 0.000130506 -0.000380646 37 N : 0.000097683 -0.000174191 0.000104183 38 H : -0.000013072 -0.000023174 -0.000020310 39 H : 0.000428750 0.000499002 0.000858642 40 O : -0.000109070 -0.000551117 -0.000876442 Difference to translation invariance: : -0.0000000000 0.0000000002 -0.0000000001 Difference to rotation invariance: : 0.0001126230 0.0000883481 -0.0002043829 Norm of the Cartesian gradient ... 0.0022084154 RMS gradient ... 0.0002015998 MAX gradient ... 0.0008764422 ------- TIMINGS ------- Total SCF gradient time .... 16.870 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.128 sec ( 0.8%) RI-J Coulomb gradient .... 0.940 sec ( 5.6%) COSX gradient .... 14.324 sec ( 84.9%) XC gradient .... 1.432 sec ( 8.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424085227 Eh Current gradient norm .... 0.002208415 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.225 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.824161357 Lowest eigenvalues of augmented Hessian: -0.000553201 0.000195853 0.000278365 0.001100797 0.001448203 Length of the computed step .... 0.687189539 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000971 iter: 5 x= -0.002729 g= 25.589657 f(x)= 0.000274 The output lambda is .... -0.002729 (8 iterations) The final length of the internal step .... 0.225000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0139808197 Transforming coordinates: Iter 0: RMS(Cart)= 0.0362819059 RMS(Int)= 0.0137803556 Iter 5: RMS(Cart)= 0.0000064829 RMS(Int)= 0.0000036602 Iter 10: RMS(Cart)= 0.0000001995 RMS(Int)= 0.0000001128 done Storing new coordinates .... done The predicted energy change is .... -0.000195027 Previously predicted energy change .... -0.000292839 Actually observed energy change .... -0.000263476 Ratio of predicted to observed change .... 0.899728346 New trust radius .... 0.337500000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002634759 0.0000050000 NO RMS gradient 0.0001172872 0.0001000000 NO MAX gradient 0.0005119990 0.0003000000 NO RMS step 0.0139808197 0.0020000000 NO MAX step 0.0862873489 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0457 Max(Angles) 1.69 Max(Dihed) 3.13 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3754 -0.000147 -0.0001 1.3753 2. B(C 2,C 1) 1.4195 0.000053 0.0002 1.4197 3. B(C 3,C 2) 1.3704 0.000002 0.0001 1.3705 4. B(C 4,C 3) 1.4214 -0.000046 0.0001 1.4215 5. B(C 5,C 4) 1.4218 -0.000037 -0.0000 1.4218 6. B(C 5,C 0) 1.4188 0.000061 -0.0001 1.4186 7. B(C 6,C 5) 1.4257 -0.000014 -0.0001 1.4256 8. B(C 7,C 6) 1.3697 0.000014 0.0000 1.3698 9. B(C 8,C 7) 1.4193 -0.000028 0.0000 1.4193 10. B(C 9,C 8) 1.3701 -0.000029 0.0000 1.3701 11. B(C 9,C 4) 1.4233 0.000025 0.0001 1.4234 12. B(H 10,C 0) 1.0925 0.000114 -0.0004 1.0920 13. B(C 11,C 1) 1.5094 0.000159 -0.0004 1.5090 14. B(O 12,C 11) 1.2013 -0.000512 0.0004 1.2017 15. B(O 13,C 11) 1.3462 -0.000073 0.0001 1.3464 16. B(H 14,O 13) 0.9707 -0.000337 0.0007 0.9714 17. B(H 15,C 2) 1.0892 -0.000047 0.0000 1.0893 18. B(H 16,C 3) 1.0901 0.000007 -0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000020 0.0000 1.0901 20. B(H 18,C 8) 1.0890 0.000006 -0.0000 1.0890 21. B(H 19,C 7) 1.0887 0.000007 -0.0000 1.0887 22. B(H 20,C 6) 1.0899 -0.000040 0.0001 1.0900 23. B(C 22,C 21) 1.3987 0.000271 0.0003 1.3990 24. B(C 23,C 22) 1.4048 0.000151 0.0000 1.4048 25. B(C 24,C 23) 1.3881 -0.000001 -0.0003 1.3878 26. B(C 25,C 24) 1.3924 -0.000031 -0.0001 1.3923 27. B(C 26,C 25) 1.4041 -0.000014 0.0001 1.4041 28. B(C 26,C 21) 1.4004 0.000061 0.0003 1.4007 29. B(C 27,C 26) 1.4419 -0.000014 0.0001 1.4420 30. B(N 28,C 27) 1.1541 0.000029 -0.0000 1.1541 31. B(C 29,C 25) 1.4415 0.000037 -0.0001 1.4414 32. B(C 29,H 17) 3.2006 0.000043 0.0059 3.2064 33. B(N 30,C 29) 1.1546 -0.000001 -0.0000 1.1546 34. B(C 31,C 23) 1.4404 0.000061 -0.0002 1.4402 35. B(N 32,H 15) 3.0060 -0.000240 0.0217 3.0276 36. B(N 32,C 31) 1.1547 0.000015 -0.0000 1.1546 37. B(C 33,C 22) 1.4421 0.000110 -0.0000 1.4421 38. B(C 35,O 34) 1.1958 -0.000319 0.0002 1.1960 39. B(C 35,C 21) 1.5192 0.000139 0.0003 1.5195 40. B(N 36,C 33) 1.1549 -0.000187 0.0001 1.1550 41. B(H 37,C 24) 1.0869 0.000027 -0.0001 1.0869 42. B(H 38,C 0) 2.7033 -0.000227 0.0160 2.7193 43. B(H 38,C 6) 2.9892 0.000139 -0.0092 2.9800 44. B(H 38,H 10) 2.2880 -0.000122 0.0107 2.2987 45. B(H 38,H 20) 2.6064 0.000257 -0.0220 2.5844 46. B(O 39,H 20) 2.9465 0.000271 -0.0457 2.9008 47. B(O 39,H 38) 0.9702 -0.000168 -0.0001 0.9700 48. B(O 39,C 35) 1.3388 -0.000162 0.0006 1.3394 49. A(C 1,C 0,H 38) 124.61 -0.000201 0.79 125.41 50. A(C 5,C 0,H 10) 120.78 0.000040 -0.11 120.68 51. A(C 5,C 0,H 38) 89.74 0.000041 -0.34 89.40 52. A(C 1,C 0,H 10) 118.01 -0.000106 0.13 118.13 53. A(H 10,C 0,H 38) 56.43 0.000052 -0.22 56.21 54. A(C 1,C 0,C 5) 121.20 0.000068 -0.03 121.18 55. A(C 0,C 1,C 2) 119.68 -0.000113 0.05 119.73 56. A(C 0,C 1,C 11) 117.40 -0.000363 0.12 117.52 57. A(C 2,C 1,C 11) 122.83 0.000483 -0.19 122.64 58. A(C 3,C 2,H 15) 119.42 -0.000232 0.20 119.62 59. A(C 1,C 2,C 3) 120.27 0.000073 -0.03 120.24 60. A(C 1,C 2,H 15) 120.28 0.000158 -0.17 120.11 61. A(C 2,C 3,C 4) 120.99 -0.000001 -0.00 120.99 62. A(C 4,C 3,H 16) 118.91 0.000001 -0.01 118.90 63. A(C 2,C 3,H 16) 120.09 0.000000 0.02 120.11 64. A(C 5,C 4,C 9) 119.04 0.000021 -0.01 119.03 65. A(C 3,C 4,C 9) 122.10 0.000034 -0.00 122.09 66. A(C 3,C 4,C 5) 118.87 -0.000055 0.01 118.88 67. A(C 0,C 5,C 4) 118.82 0.000021 0.02 118.83 68. A(C 0,C 5,C 6) 122.15 -0.000003 -0.02 122.13 69. A(C 4,C 5,C 6) 119.03 -0.000018 0.00 119.04 70. A(C 5,C 6,H 20) 119.18 -0.000018 0.09 119.27 71. A(C 7,C 6,H 20) 120.28 0.000016 -0.11 120.17 72. A(H 20,C 6,H 38) 59.27 0.000059 -0.71 58.56 73. A(C 7,C 6,H 38) 135.08 -0.000026 0.06 135.14 74. A(C 5,C 6,H 38) 78.62 -0.000075 0.62 79.24 75. A(C 5,C 6,C 7) 120.53 0.000003 0.01 120.55 76. A(C 6,C 7,H 19) 120.15 0.000000 0.00 120.15 77. A(C 6,C 7,C 8) 120.38 0.000009 -0.01 120.37 78. A(C 8,C 7,H 19) 119.47 -0.000010 0.01 119.48 79. A(C 9,C 8,H 18) 120.11 0.000003 0.01 120.12 80. A(C 7,C 8,C 9) 120.37 -0.000005 -0.00 120.36 81. A(C 7,C 8,H 18) 119.52 0.000002 -0.00 119.52 82. A(C 4,C 9,C 8) 120.62 -0.000009 0.01 120.63 83. A(C 4,C 9,H 17) 119.07 0.000019 -0.00 119.07 84. A(C 8,C 9,H 17) 120.31 -0.000010 -0.01 120.31 85. A(C 0,H 10,H 38) 100.13 -0.000104 0.41 100.54 86. A(C 1,C 11,O 13) 117.11 0.000319 -0.06 117.05 87. A(C 1,C 11,O 12) 121.92 -0.000077 0.00 121.92 88. A(O 12,C 11,O 13) 120.97 -0.000241 0.06 121.02 89. A(C 11,O 13,H 14) 112.30 0.000003 0.01 112.31 90. A(H 38,H 20,O 39) 18.87 -0.000053 0.41 19.28 91. A(C 6,H 20,O 39) 105.46 -0.000088 0.93 106.39 92. A(C 6,H 20,H 38) 99.66 -0.000045 0.69 100.35 93. A(C 26,C 21,C 35) 118.52 -0.000228 -0.09 118.43 94. A(C 22,C 21,C 35) 122.24 0.000291 0.20 122.44 95. A(C 22,C 21,C 26) 119.10 -0.000066 -0.06 119.04 96. A(C 23,C 22,C 33) 118.41 -0.000109 -0.15 118.25 97. A(C 21,C 22,C 33) 121.27 0.000181 0.12 121.39 98. A(C 21,C 22,C 23) 120.32 -0.000071 0.04 120.36 99. A(C 24,C 23,C 31) 120.06 -0.000195 0.02 120.07 100. A(C 22,C 23,C 31) 119.45 0.000175 -0.03 119.42 101. A(C 22,C 23,C 24) 120.43 0.000022 0.01 120.44 102. A(C 25,C 24,H 37) 120.17 -0.000016 0.01 120.18 103. A(C 23,C 24,H 37) 120.33 -0.000023 0.02 120.34 104. A(C 23,C 24,C 25) 119.49 0.000038 -0.02 119.47 105. A(C 26,C 25,C 29) 120.63 0.000006 0.02 120.64 106. A(C 24,C 25,C 29) 118.84 -0.000010 -0.05 118.80 107. A(C 24,C 25,C 26) 120.52 0.000004 0.03 120.55 108. A(C 25,C 26,C 27) 118.39 -0.000028 -0.17 118.22 109. A(C 21,C 26,C 27) 121.46 -0.000045 0.16 121.63 110. A(C 21,C 26,C 25) 120.12 0.000072 0.01 120.13 111. L(C 26,C 27,N 28,C 21, 2) 174.87 -0.000034 0.04 174.91 112. L(C 26,C 27,N 28,C 21, 1) 183.61 -0.000058 0.43 184.04 113. L(C 25,C 29,N 30,C 24, 2) 182.10 0.000023 -0.11 181.99 114. L(C 25,C 29,N 30,C 24, 1) 178.41 0.000027 -0.08 178.33 115. L(C 23,C 31,N 32,C 24, 2) 171.97 0.000085 -0.11 171.87 116. L(C 23,C 31,N 32,C 24, 1) 180.84 -0.000165 0.09 180.94 117. L(C 22,C 33,N 36,C 21, 2) 182.22 0.000060 -0.14 182.09 118. L(C 22,C 33,N 36,C 21, 1) 181.24 0.000099 0.04 181.28 119. A(O 34,C 35,O 39) 122.14 -0.000152 -0.03 122.11 120. A(C 21,C 35,O 39) 117.42 0.000222 -0.06 117.35 121. A(C 21,C 35,O 34) 120.44 -0.000070 0.09 120.53 122. A(C 0,H 38,C 6) 51.57 0.000009 -0.02 51.55 123. A(C 0,H 38,H 10) 23.44 0.000051 -0.19 23.25 124. A(C 0,H 38,H 20) 61.70 -0.000008 0.08 61.78 125. A(C 0,H 38,O 39) 157.70 0.000011 -1.11 156.59 126. A(C 6,H 38,H 10) 61.12 0.000027 0.02 61.14 127. A(C 6,H 38,H 20) 21.07 -0.000014 0.03 21.09 128. A(C 6,H 38,O 39) 107.10 0.000027 -1.38 105.71 129. A(H 10,H 38,H 20) 61.88 -0.000006 0.22 62.10 130. A(H 10,H 38,O 39) 159.38 0.000059 -1.28 158.10 131. A(H 20,H 38,O 39) 100.79 0.000070 -1.69 99.10 132. A(H 20,O 39,H 38) 60.34 -0.000017 1.28 61.62 133. A(H 20,O 39,C 35) 102.20 0.000080 -1.45 100.76 134. A(C 35,O 39,H 38) 112.92 -0.000029 -0.27 112.65 135. D(C 2,C 1,C 0,C 5) 4.46 0.000086 -0.22 4.25 136. D(C 2,C 1,C 0,H 38) 118.77 0.000024 -0.00 118.77 137. D(C 11,C 1,C 0,H 10) 2.32 0.000109 -0.36 1.97 138. D(C 2,C 1,C 0,H 10) -174.43 -0.000024 0.02 -174.41 139. D(C 11,C 1,C 0,C 5) -178.79 0.000219 -0.59 -179.38 140. D(C 3,C 2,C 1,C 0) -3.02 -0.000056 0.17 -2.85 141. D(H 15,C 2,C 1,C 0) 175.37 -0.000080 0.20 175.57 142. D(H 15,C 2,C 1,C 11) -1.19 -0.000189 0.58 -0.61 143. D(C 3,C 2,C 1,C 11) -179.58 -0.000166 0.55 -179.03 144. D(C 4,C 3,C 2,H 15) -179.17 0.000003 0.03 -179.13 145. D(H 16,C 3,C 2,C 1) 178.70 0.000022 -0.06 178.64 146. D(H 16,C 3,C 2,H 15) 0.31 0.000039 -0.09 0.22 147. D(C 4,C 3,C 2,C 1) -0.77 -0.000014 0.06 -0.71 148. D(C 5,C 4,C 3,C 2) 3.06 0.000054 -0.23 2.83 149. D(C 5,C 4,C 3,H 16) -176.42 0.000018 -0.12 -176.53 150. D(C 9,C 4,C 3,C 2) -177.22 0.000097 -0.32 -177.54 151. D(C 9,C 4,C 3,H 16) 3.30 0.000061 -0.21 3.10 152. D(C 6,C 5,C 0,H 10) -3.55 -0.000016 -0.02 -3.57 153. D(C 0,C 5,C 4,C 9) 178.64 -0.000068 0.27 178.91 154. D(C 6,C 5,C 4,C 3) 178.64 0.000049 0.01 178.65 155. D(C 6,C 5,C 4,C 9) -1.09 0.000008 0.10 -0.99 156. D(C 0,C 5,C 4,C 3) -1.63 -0.000026 0.18 -1.44 157. D(C 4,C 5,C 0,H 38) -133.53 0.000140 -0.69 -134.22 158. D(C 4,C 5,C 0,H 10) 176.73 0.000062 -0.20 176.53 159. D(C 6,C 5,C 0,C 1) 177.59 -0.000127 0.22 177.81 160. D(C 4,C 5,C 0,C 1) -2.13 -0.000049 0.04 -2.09 161. D(H 38,C 6,C 5,C 0) -41.74 -0.000005 0.09 -41.65 162. D(H 20,C 6,C 5,C 0) 3.08 0.000019 -0.39 2.69 163. D(H 20,C 6,C 5,C 4) -177.19 -0.000059 -0.22 -177.41 164. D(C 7,C 6,C 5,C 4) 1.94 -0.000005 -0.20 1.74 165. D(C 7,C 6,C 5,C 0) -177.78 0.000073 -0.38 -178.16 166. D(H 19,C 7,C 6,H 20) -1.76 0.000028 0.14 -1.62 167. D(H 19,C 7,C 6,C 5) 179.12 -0.000026 0.12 179.24 168. D(C 8,C 7,C 6,H 38) -106.60 0.000142 -0.97 -107.57 169. D(C 8,C 7,C 6,H 20) 178.02 0.000050 0.14 178.17 170. D(C 8,C 7,C 6,C 5) -1.10 -0.000004 0.13 -0.98 171. D(H 18,C 8,C 7,H 19) -0.44 0.000005 -0.00 -0.44 172. D(H 18,C 8,C 7,C 6) 179.78 -0.000018 -0.01 179.77 173. D(C 9,C 8,C 7,H 19) 179.16 0.000031 0.06 179.22 174. D(C 9,C 8,C 7,C 6) -0.62 0.000009 0.05 -0.57 175. D(H 17,C 9,C 8,H 18) 0.89 -0.000025 -0.01 0.88 176. D(C 4,C 9,C 8,H 18) -178.93 0.000021 -0.09 -179.02 177. D(C 4,C 9,C 8,C 7) 1.47 -0.000006 -0.15 1.32 178. D(H 17,C 9,C 4,C 5) 179.58 0.000043 -0.01 179.57 179. D(H 17,C 9,C 4,C 3) -0.15 0.000000 0.09 -0.06 180. D(H 17,C 9,C 8,C 7) -178.70 -0.000052 -0.07 -178.78 181. D(C 8,C 9,C 4,C 3) 179.68 -0.000045 0.17 179.84 182. D(C 8,C 9,C 4,C 5) -0.60 -0.000002 0.08 -0.52 183. D(H 38,H 10,C 0,C 5) 66.32 0.000072 -0.62 65.70 184. D(H 38,H 10,C 0,C 1) -114.78 0.000182 -0.86 -115.64 185. D(O 12,C 11,C 1,C 2) 154.60 0.000300 -1.48 153.13 186. D(O 12,C 11,C 1,C 0) -22.03 0.000185 -1.10 -23.13 187. D(O 13,C 11,C 1,C 2) -25.16 0.000249 -1.31 -26.47 188. D(O 13,C 11,C 1,C 0) 158.21 0.000134 -0.93 157.27 189. D(H 14,O 13,C 11,O 12) 165.36 0.000151 -0.93 164.43 190. D(H 14,O 13,C 11,C 1) -14.88 0.000203 -1.10 -15.97 191. D(O 39,H 20,C 6,C 5) -71.92 0.000082 -0.51 -72.43 192. D(O 39,H 20,C 6,C 7) 108.95 0.000028 -0.53 108.42 193. D(O 39,H 20,C 6,H 38) -18.41 0.000047 -0.42 -18.83 194. D(H 38,H 20,C 6,C 7) 127.36 -0.000019 -0.11 127.25 195. D(H 38,H 20,C 6,C 5) -53.50 0.000035 -0.09 -53.59 196. D(C 23,C 22,C 21,C 35) 175.48 -0.000150 0.87 176.34 197. D(C 23,C 22,C 21,C 26) -0.15 -0.000085 0.26 0.12 198. D(C 33,C 22,C 21,C 35) -4.25 -0.000169 0.87 -3.38 199. D(C 33,C 22,C 21,C 26) -179.88 -0.000104 0.27 -179.61 200. D(C 31,C 23,C 22,C 33) -3.18 0.000115 -0.12 -3.30 201. D(C 31,C 23,C 22,C 21) 177.08 0.000095 -0.11 176.97 202. D(C 24,C 23,C 22,C 33) 179.71 0.000092 -0.08 179.63 203. D(C 24,C 23,C 22,C 21) -0.03 0.000072 -0.07 -0.11 204. D(H 37,C 24,C 23,C 31) 2.48 -0.000049 -0.03 2.44 205. D(H 37,C 24,C 23,C 22) 179.58 -0.000015 -0.07 179.50 206. D(C 25,C 24,C 23,C 31) -176.28 -0.000028 -0.10 -176.38 207. D(C 25,C 24,C 23,C 22) 0.82 0.000006 -0.14 0.67 208. D(C 29,C 25,C 24,H 37) -1.03 -0.000050 0.06 -0.97 209. D(C 29,C 25,C 24,C 23) 177.73 -0.000071 0.13 177.86 210. D(C 26,C 25,C 24,H 37) 179.81 -0.000048 0.10 179.91 211. D(C 26,C 25,C 24,C 23) -1.43 -0.000069 0.17 -1.26 212. D(C 27,C 26,C 25,C 29) 0.31 0.000032 -0.00 0.31 213. D(C 27,C 26,C 25,C 24) 179.46 0.000030 -0.05 179.41 214. D(C 21,C 26,C 25,C 29) -177.89 0.000057 0.06 -177.82 215. D(C 21,C 26,C 25,C 24) 1.26 0.000055 0.02 1.28 216. D(C 27,C 26,C 21,C 35) 5.61 0.000087 -0.75 4.86 217. D(C 27,C 26,C 21,C 22) -178.60 0.000048 -0.16 -178.76 218. D(C 25,C 26,C 21,C 35) -176.25 0.000062 -0.83 -177.08 219. D(C 25,C 26,C 21,C 22) -0.46 0.000022 -0.23 -0.70 220. D(O 39,C 35,C 21,C 26) -135.17 0.000230 -2.25 -137.43 221. D(O 39,C 35,C 21,C 22) 49.18 0.000287 -2.85 46.33 222. D(O 34,C 35,C 21,C 26) 44.57 0.000177 -2.27 42.30 223. D(O 34,C 35,C 21,C 22) -131.07 0.000235 -2.87 -133.95 224. D(C 0,H 38,H 20,O 39) 165.26 -0.000068 0.29 165.55 225. D(C 6,H 38,H 20,O 39) 109.73 -0.000100 0.55 110.28 226. D(H 10,H 38,H 20,O 39) -168.08 -0.000007 0.03 -168.05 227. D(H 10,H 38,H 20,C 6) 82.19 0.000093 -0.52 81.67 228. D(C 6,H 38,H 10,C 0) -59.18 0.000004 0.22 -58.96 229. D(H 20,H 38,H 10,C 0) -83.18 0.000021 0.23 -82.95 230. D(O 39,H 38,H 10,C 0) -118.36 -0.000055 2.37 -115.98 231. D(H 10,H 38,C 6,C 5) 48.04 0.000081 -0.44 47.60 232. D(H 20,H 38,C 6,C 7) -103.57 -0.000085 0.81 -102.76 233. D(H 20,H 38,C 6,C 5) 134.28 0.000000 0.12 134.40 234. D(O 39,H 38,C 6,H 20) 75.32 0.000118 -1.15 74.17 235. D(O 39,H 38,C 6,C 7) -28.25 0.000032 -0.34 -28.59 236. D(H 10,H 38,C 6,C 7) 170.19 -0.000005 0.25 170.44 237. D(O 39,H 38,C 6,C 5) -150.40 0.000118 -1.03 -151.43 238. D(H 10,H 38,C 0,C 1) 103.10 -0.000007 -0.36 102.74 239. D(H 20,H 38,C 0,H 10) 84.05 -0.000011 0.42 84.46 240. D(O 39,H 38,H 20,C 6) -109.73 0.000100 -0.55 -110.28 241. D(H 20,H 38,C 0,C 5) -44.07 -0.000001 0.16 -43.91 242. D(H 20,H 38,C 0,C 1) -172.85 -0.000018 0.06 -172.79 243. D(O 39,H 38,C 0,H 10) 125.24 0.000226 -2.77 122.47 244. D(C 0,H 38,H 20,C 6) 55.53 0.000032 -0.26 55.27 245. D(O 39,H 38,C 0,C 5) -2.87 0.000235 -3.03 -5.90 246. D(O 39,H 38,C 0,C 1) -131.66 0.000219 -3.13 -134.79 247. D(H 20,O 39,H 38,C 6) -20.73 -0.000003 0.21 -20.52 248. D(H 20,O 39,H 38,H 10) 31.15 0.000071 -1.98 29.17 249. D(C 35,O 39,H 38,C 6) 70.61 0.000104 -0.89 69.72 250. D(C 35,O 39,H 38,H 10) 122.49 0.000179 -3.08 119.41 251. D(C 35,O 39,H 38,H 20) 91.34 0.000107 -1.10 90.23 252. D(H 20,O 39,C 35,O 34) -114.75 -0.000093 1.91 -112.84 253. D(H 20,O 39,C 35,C 21) 64.99 -0.000146 1.89 66.88 254. D(H 38,O 39,C 35,O 34) -177.48 -0.000103 1.06 -176.42 255. D(H 38,O 39,C 35,C 21) 2.27 -0.000156 1.03 3.30 256. D(C 35,O 39,H 38,C 0) 55.16 -0.000097 1.77 56.93 257. D(H 38,O 39,H 20,C 6) 74.31 0.000068 -0.20 74.11 258. D(C 35,O 39,H 20,H 38) -109.59 0.000076 -0.52 -110.11 259. D(C 35,O 39,H 20,C 6) -35.29 0.000145 -0.72 -36.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.212 %) Internal coordinates : 0.000 s ( 0.410 %) B/P matrices and projection : 0.014 s (47.901 %) Hessian update/contruction : 0.002 s ( 6.257 %) Making the step : 0.011 s (38.301 %) Converting the step to Cartesian: 0.001 s ( 2.466 %) Storing new data : 0.000 s ( 0.158 %) Checking convergence : 0.000 s ( 0.225 %) Final printing : 0.001 s ( 4.063 %) Total time : 0.030 s Time for energy+gradient : 65.477 s Time for complete geometry iter : 65.887 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.128524 1.457230 2.002878 C -2.343644 0.815932 1.941131 C -2.390302 -0.602720 1.912716 C -1.229685 -1.331159 1.887949 C 0.037964 -0.687909 1.874916 C 0.088662 0.730955 1.949288 C 1.358573 1.378262 1.965690 C 2.513578 0.647529 1.874903 C 2.461889 -0.767964 1.783836 C 1.256569 -1.419315 1.797526 H -1.124786 2.542452 2.116909 C -3.586438 1.670371 1.990751 O -3.582500 2.770225 2.474784 O -4.712575 1.143698 1.473896 H -4.534256 0.373017 0.910099 H -3.349421 -1.118516 1.936481 H -1.267694 -2.420592 1.888526 H 1.218794 -2.507645 1.747593 H 3.388559 -1.334898 1.708462 H 3.479709 1.149382 1.875647 H 1.402927 2.462741 2.065607 C 0.441639 1.250403 -1.275014 C -0.934538 1.001578 -1.236413 C -1.419025 -0.316607 -1.272351 C -0.539360 -1.387255 -1.348984 C 0.831743 -1.146608 -1.375818 C 1.326362 0.167298 -1.352533 C 2.755623 0.358132 -1.368841 N 3.907424 0.425748 -1.343961 C 1.733500 -2.270609 -1.408345 N 2.429815 -3.191595 -1.413062 C -2.835655 -0.552920 -1.164849 N -3.966360 -0.719341 -1.000792 C -1.890816 2.078665 -1.164828 O 1.888923 2.932818 -2.088490 C 1.015027 2.656799 -1.320001 N -2.675272 2.922962 -1.088049 H -0.915615 -2.406726 -1.368553 H -0.155927 3.171486 0.129240 O 0.506308 3.555320 -0.466912 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.132601 2.753767 3.784891 1 C 6.0000 0 12.011 -4.428845 1.541888 3.668207 2 C 6.0000 0 12.011 -4.517017 -1.138976 3.614510 3 C 6.0000 0 12.011 -2.323768 -2.515527 3.567706 4 C 6.0000 0 12.011 0.071741 -1.299959 3.543078 5 C 6.0000 0 12.011 0.167546 1.381305 3.683620 6 C 6.0000 0 12.011 2.567331 2.604538 3.714615 7 C 6.0000 0 12.011 4.749973 1.223653 3.543053 8 C 6.0000 0 12.011 4.652295 -1.451242 3.370961 9 C 6.0000 0 12.011 2.374571 -2.682116 3.396833 10 H 1.0000 0 1.008 -2.125538 4.804538 4.000378 11 C 6.0000 0 12.011 -6.777386 3.156544 3.761974 12 O 8.0000 0 15.999 -6.769943 5.234967 4.676664 13 O 8.0000 0 15.999 -8.905476 2.161277 2.785259 14 H 1.0000 0 1.008 -8.568501 0.704901 1.719839 15 H 1.0000 0 1.008 -6.329488 -2.113689 3.659419 16 H 1.0000 0 1.008 -2.395595 -4.574255 3.568798 17 H 1.0000 0 1.008 2.303187 -4.738762 3.302473 18 H 1.0000 0 1.008 6.403448 -2.522592 3.228525 19 H 1.0000 0 1.008 6.575697 2.172017 3.544459 20 H 1.0000 0 1.008 2.651147 4.653907 3.903431 21 C 6.0000 0 12.011 0.834577 2.362919 -2.409428 22 C 6.0000 0 12.011 -1.766021 1.892709 -2.336482 23 C 6.0000 0 12.011 -2.681569 -0.598301 -2.404396 24 C 6.0000 0 12.011 -1.019243 -2.621531 -2.549210 25 C 6.0000 0 12.011 1.571767 -2.166776 -2.599919 26 C 6.0000 0 12.011 2.506460 0.316148 -2.555917 27 C 6.0000 0 12.011 5.207373 0.676772 -2.586735 28 N 7.0000 0 14.007 7.383962 0.804547 -2.539719 29 C 6.0000 0 12.011 3.275840 -4.290830 -2.661386 30 N 7.0000 0 14.007 4.591686 -6.031240 -2.670300 31 C 6.0000 0 12.011 -5.358611 -1.044867 -2.201245 32 N 7.0000 0 14.007 -7.495335 -1.359357 -1.891223 33 C 6.0000 0 12.011 -3.573125 3.928108 -2.201205 34 O 8.0000 0 15.999 3.569547 5.542223 -3.946675 35 C 6.0000 0 12.011 1.918122 5.020623 -2.494440 36 N 7.0000 0 14.007 -5.055531 5.523597 -2.056115 37 H 1.0000 0 1.008 -1.730262 -4.548052 -2.586190 38 H 1.0000 0 1.008 -0.294659 5.993239 0.244227 39 O 8.0000 0 15.999 0.956783 6.718581 -0.882336 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375351792964 0.00000000 0.00000000 C 2 1 0 1.419703410081 119.72706729 0.00000000 C 3 2 1 1.370499866926 120.24176492 357.16147163 C 4 3 2 1.421574689703 120.98546068 359.28519469 C 1 2 3 1.418410676380 121.17883948 4.24281825 C 6 1 2 1.425464772717 122.10948338 177.81507847 C 7 6 1 1.369762430148 120.54302252 181.83335594 C 8 7 6 1.419361316717 120.36889316 359.02621323 C 9 8 7 1.370124561436 120.36423009 359.42838533 H 1 2 3 1.091202551066 118.12792863 185.57615752 C 2 1 3 1.508995120697 117.52542257 176.38092434 O 12 2 1 1.201657869965 121.92479837 336.86458298 O 12 2 1 1.346368344749 117.04889237 157.26776956 H 14 12 2 0.971397471144 112.30998260 344.02603727 H 3 2 1 1.089274335439 120.11074832 175.58064035 H 4 3 2 1.090095182218 120.10939676 178.64043557 H 10 9 8 1.090129829897 120.30720316 181.22451682 H 9 8 7 1.088950264418 119.51534680 179.77058804 H 8 7 6 1.088699367026 120.15400257 179.24272388 H 7 6 1 1.089975296110 119.28273161 2.69070786 C 6 1 2 3.284896180969 92.76997749 96.69202198 C 22 6 1 1.399023633976 80.74043744 319.20531790 C 23 22 6 1.404860317806 120.35857818 275.32253538 C 24 23 22 1.387792566065 120.44391134 359.88207581 C 25 24 23 1.392320183469 119.46710117 0.67968862 C 22 6 1 1.400663627877 89.99520196 199.74989500 C 27 22 6 1.442037206244 121.62395091 260.63407944 N 28 27 22 1.154052775480 175.35579350 152.75037442 C 26 25 24 1.441388886030 118.79897321 177.85666910 N 30 26 25 1.154595871605 178.04131940 327.83355720 C 24 23 22 1.440222256946 119.42366843 176.94420447 N 32 24 23 1.154602026353 175.96178339 289.73005753 C 23 22 6 1.442119500715 121.38663736 95.58032443 O 22 6 1 2.363661659545 121.07514780 100.03309936 C 35 22 6 1.196017648446 33.61280083 311.76952208 N 34 23 22 1.155033298227 178.38527422 216.67039422 H 25 24 23 1.086863185667 120.34470572 179.50182500 H 36 35 22 1.932959109600 149.64658285 176.46585494 O 39 36 35 0.970196268314 39.74943449 5.91589894 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599038226500 0.00000000 0.00000000 C 2 1 0 2.682850636447 119.72706729 0.00000000 C 3 2 1 2.589869415065 120.24176492 357.16147163 C 4 3 2 2.686386842453 120.98546068 359.28519469 C 1 2 3 2.680407723788 121.17883948 4.24281825 C 6 1 2 2.693738033987 122.10948338 177.81507847 C 7 6 1 2.588475861514 120.54302252 181.83335594 C 8 7 6 2.682204173677 120.36889316 359.02621323 C 9 8 7 2.589160190474 120.36423009 359.42838533 H 1 2 3 2.062073978151 118.12792863 185.57615752 C 2 1 3 2.851587515540 117.52542257 176.38092434 O 12 2 1 2.270804280906 121.92479837 336.86458298 O 12 2 1 2.544267446957 117.04889237 157.26776956 H 14 12 2 1.835675187645 112.30998260 344.02603727 H 3 2 1 2.058430178688 120.11074832 175.58064035 H 4 3 2 2.059981354300 120.10939676 178.64043557 H 10 9 8 2.060046828924 120.30720316 181.22451682 H 9 8 7 2.057817773212 119.51534680 179.77058804 H 8 7 6 2.057343645853 120.15400257 179.24272388 H 7 6 1 2.059754802387 119.28273161 2.69070786 C 6 1 2 6.207554160396 92.76997749 96.69202198 C 22 6 1 2.643771523098 80.74043744 319.20531790 C 23 22 6 2.654801257067 120.35857818 275.32253538 C 24 23 22 2.622547880554 120.44391134 359.88207581 C 25 24 23 2.631103837487 119.46710117 0.67968862 C 22 6 1 2.646870662431 89.99520196 199.74989500 C 27 22 6 2.725055394725 121.62395091 260.63407944 N 28 27 22 2.180843689749 175.35579350 152.75037442 C 26 25 24 2.723830247075 118.79897321 177.85666910 N 30 26 25 2.181869992689 178.04131940 327.83355720 C 24 23 22 2.721625637607 119.42366843 176.94420447 N 32 24 23 2.181881623478 175.96178339 289.73005753 C 23 22 6 2.725210908739 121.38663736 95.58032443 O 22 6 1 4.466673209790 121.07514780 100.03309936 C 35 22 6 2.260145806900 33.61280083 311.76952208 N 34 23 22 2.182696609209 178.38527422 216.67039422 H 25 24 23 2.053873765951 120.34470572 179.50182500 H 36 35 22 3.652763345213 149.64658285 176.46585494 O 39 36 35 1.833405243266 39.74943449 5.91589894 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18257 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48173 la=0 lb=0: 4892 shell pairs la=1 lb=0: 6572 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2478 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.132102010019 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.286e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209795 Total number of batches ... 3295 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26501 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 663 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59215 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129870 Total number of batches ... 1035 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3091679996919083 0.00e+00 4.64e-04 6.26e-03 3.28e-02 0.700 4.1 2 -1364.3100942451851552 -9.26e-04 4.18e-04 5.85e-03 2.69e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3108627111255373 -7.68e-04 3.96e-04 5.70e-03 2.14e-02 0.700 1.9 4 -1364.3114700422161150 -6.07e-04 1.08e-03 1.54e-02 1.60e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3132377071283372 -1.77e-03 1.51e-04 1.24e-03 1.60e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3132533493931078 -1.56e-05 8.77e-05 6.44e-04 1.94e-04 4.1 7 -1364.3132574018468404 -4.05e-06 5.73e-05 5.03e-04 7.17e-05 3.0 8 -1364.3132582100547552 -8.08e-07 9.34e-06 7.88e-05 1.38e-05 2.9 9 -1364.3132582178964185 -7.84e-09 4.89e-06 4.32e-05 1.81e-05 2.5 10 -1364.3132582403691231 -2.25e-08 1.94e-06 1.20e-05 3.25e-06 3.1 11 -1364.3132582395169266 8.52e-10 1.02e-06 8.32e-06 3.69e-06 2.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.827 sec) Old exchange energy : -55.875023913 Eh New exchange energy : -55.875105732 Eh Exchange energy change after final integration : -0.000081819 Eh Total energy after final integration : -1364.313340060 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31334006016073 Eh -37124.85337 eV Components: Nuclear Repulsion : 2842.13210201001903 Eh 77338.34630 eV Electronic Energy : -4206.44536025166599 Eh -114463.19745 eV One Electron Energy: -7498.80144836552154 Eh -204052.76125 eV Two Electron Energy: 3292.35608811385600 Eh 89589.56380 eV Virial components: Potential Energy : -2721.73057984665502 Eh -74062.05432 eV Kinetic Energy : 1357.41723978649452 Eh 36937.20095 eV Virial Ratio : 2.00508030992354 DFT components: N(Alpha) : 100.999569474273 electrons N(Beta) : 100.999569474273 electrons N(Total) : 201.999138948547 electrons E(X) : -120.658704721134 Eh E(C) : -8.585076046929 Eh E(XC) : -129.243780768063 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.5220e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 8.3194e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.0244e-06 Tolerance : 1.0000e-09 Last DIIS Error ... 1.5998e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 3.6950e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 5.2671e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 39 sec Finished LeanSCF after 40.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.7 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6243, 0.9740, 0.2297) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110925696 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424265755690 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.8 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000117464 0.000669581 0.001318366 2 C : -0.000604535 0.000195383 0.001170825 3 C : -0.000546937 -0.000804353 0.001080460 4 C : -0.000471568 -0.001099170 0.001084714 5 C : 0.000047576 -0.000708368 0.001340999 6 C : 0.000213217 0.000396492 0.001444712 7 C : 0.000739659 0.000730214 0.001240797 8 C : 0.000974830 0.000291271 0.001001604 9 C : 0.000934760 -0.000417096 0.001023794 10 C : 0.000578282 -0.000952152 0.001137192 11 H : -0.000035072 0.000288607 0.000238446 12 C : -0.000860014 0.000504065 0.000584841 13 O : -0.000388591 0.000570256 0.000441986 14 O : -0.000905417 0.000116046 0.000222506 15 H : -0.000296594 0.000088766 0.000055013 16 H : -0.000181778 -0.000244149 0.000165442 17 H : -0.000115953 -0.000300136 0.000140755 18 H : 0.000100373 -0.000292646 0.000181761 19 H : 0.000233667 -0.000126763 0.000125468 20 H : 0.000221999 0.000112839 0.000121405 21 H : 0.000172690 0.000240291 0.000206548 22 C : 0.000191202 0.000629220 -0.001225123 23 C : -0.000441835 0.000312940 -0.001348114 24 C : -0.000547350 -0.000481372 -0.001332258 25 C : -0.000318599 -0.000920783 -0.001122560 26 C : 0.000122155 -0.000762790 -0.001150237 27 C : 0.000498673 -0.000093590 -0.001274487 28 C : 0.001188401 0.000123925 -0.000820502 29 N : 0.001216268 0.000129162 -0.000425939 30 C : 0.000375714 -0.001078676 -0.000669628 31 N : 0.000427731 -0.000950815 -0.000282132 32 C : -0.000935230 -0.000635432 -0.001002577 33 N : -0.001058166 -0.000637271 -0.000691293 34 C : -0.000701978 0.000958288 -0.000985496 35 O : 0.000319562 0.000760667 -0.000506368 36 C : 0.000371551 0.001109515 -0.000534973 37 N : -0.000665265 0.001027282 -0.000700847 38 H : -0.000100946 -0.000297063 -0.000153124 39 H : 0.000142336 0.000455539 -0.000117092 40 O : 0.000222645 0.001092276 0.000015114 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0076346749 RMS gradient ... 0.0006969473 MAX gradient ... 0.0014447121 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000048345 0.000487730 -0.000145873 2 C : 0.000048628 -0.000002509 -0.000075970 3 C : -0.000019265 -0.000077970 -0.000089676 4 C : 0.000001176 -0.000007506 -0.000000163 5 C : 0.000008248 0.000030260 -0.000008716 6 C : -0.000021610 0.000076043 -0.000016798 7 C : -0.000121993 0.000010789 -0.000065021 8 C : -0.000011013 0.000009562 0.000006874 9 C : 0.000011513 -0.000015075 -0.000043916 10 C : -0.000016464 -0.000002504 -0.000030108 11 H : -0.000016836 -0.000438505 -0.000107632 12 C : 0.000056480 -0.000147260 0.000000664 13 O : 0.000017955 0.000163811 -0.000070791 14 O : 0.000003253 0.000050850 -0.000042650 15 H : -0.000023376 -0.000106212 0.000030701 16 H : -0.000078621 0.000064206 -0.000081984 17 H : 0.000000977 0.000000724 0.000004553 18 H : 0.000008853 -0.000003539 -0.000021885 19 H : -0.000000308 -0.000002561 -0.000005894 20 H : -0.000002270 -0.000000231 -0.000004110 21 H : 0.000084071 -0.000111830 0.000439294 22 C : -0.000055694 0.000064967 0.000243667 23 C : -0.000043500 0.000019956 -0.000078501 24 C : 0.000008575 -0.000023698 -0.000049236 25 C : 0.000029458 0.000010699 0.000009181 26 C : -0.000024242 0.000012692 0.000007083 27 C : 0.000006483 0.000016685 0.000121284 28 C : 0.000019662 -0.000011955 -0.000009136 29 N : -0.000026787 0.000023530 0.000026081 30 C : -0.000013242 0.000012519 0.000009587 31 N : -0.000003340 0.000001102 0.000004303 32 C : 0.000042578 0.000003859 0.000114050 33 N : 0.000000308 0.000008557 0.000102466 34 C : 0.000061570 -0.000022078 0.000103084 35 O : 0.000042655 0.000034663 -0.000111162 36 C : 0.000003929 0.000039926 -0.000201437 37 N : -0.000011261 0.000048963 0.000043190 38 H : 0.000006269 0.000007585 -0.000005418 39 H : 0.000422051 -0.000230491 0.000783522 40 O : -0.000443212 0.000004245 -0.000783506 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001028149 0.0000663243 -0.0001157488 Norm of the Cartesian gradient ... 0.0016368776 RMS gradient ... 0.0001494258 MAX gradient ... 0.0007835216 ------- TIMINGS ------- Total SCF gradient time .... 17.355 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.939 sec ( 5.4%) COSX gradient .... 14.800 sec ( 85.3%) XC gradient .... 1.445 sec ( 8.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.7 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424265756 Eh Current gradient norm .... 0.001636878 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.338 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.805152348 Lowest eigenvalues of augmented Hessian: -0.000276153 0.000162575 0.000277133 0.001079923 0.001409201 Length of the computed step .... 0.736591080 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000967 iter: 5 x= -0.000763 g= 219.812079 f(x)= 0.000000 The output lambda is .... -0.000763 (6 iterations) The final length of the internal step .... 0.337500000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0209712296 Transforming coordinates: Iter 0: RMS(Cart)= 0.0331520569 RMS(Int)= 0.0194047481 Iter 5: RMS(Cart)= 0.0000152229 RMS(Int)= 0.0000094543 Iter 10: RMS(Cart)= 0.0000004604 RMS(Int)= 0.0000002893 done Storing new coordinates .... done The predicted energy change is .... -0.000123470 Previously predicted energy change .... -0.000195027 Actually observed energy change .... -0.000180529 Ratio of predicted to observed change .... 0.925662249 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001805288 0.0000050000 NO RMS gradient 0.0000765277 0.0001000000 YES MAX gradient 0.0004164421 0.0003000000 NO RMS step 0.0209712296 0.0020000000 NO MAX step 0.1185783611 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0502 Max(Angles) 3.45 Max(Dihed) 6.79 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 ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3754 -0.000012 -0.0000 1.3753 2. B(C 2,C 1) 1.4197 0.000012 -0.0000 1.4197 3. B(C 3,C 2) 1.3705 -0.000018 0.0001 1.3706 4. B(C 4,C 3) 1.4216 0.000016 -0.0001 1.4215 5. B(C 5,C 4) 1.4217 0.000012 -0.0000 1.4217 6. B(C 5,C 0) 1.4184 -0.000079 0.0003 1.4187 7. B(C 6,C 5) 1.4255 -0.000071 0.0001 1.4256 8. B(C 7,C 6) 1.3698 0.000000 -0.0001 1.3697 9. B(C 8,C 7) 1.4194 0.000023 0.0001 1.4194 10. B(C 9,C 8) 1.3701 0.000008 -0.0001 1.3700 11. B(C 9,C 4) 1.4234 -0.000013 0.0002 1.4235 12. B(H 10,C 0) 1.0912 -0.000416 0.0010 1.0922 13. B(C 11,C 1) 1.5090 -0.000069 0.0001 1.5091 14. B(O 12,C 11) 1.2017 0.000121 -0.0003 1.2014 15. B(O 13,C 11) 1.3464 0.000044 0.0001 1.3465 16. B(H 14,O 13) 0.9714 0.000063 -0.0001 0.9713 17. B(H 15,C 2) 1.0893 0.000015 0.0000 1.0893 18. B(H 16,C 3) 1.0901 -0.000001 0.0000 1.0901 19. B(H 17,C 9) 1.0901 0.000007 -0.0000 1.0901 20. B(H 18,C 8) 1.0890 0.000001 0.0000 1.0890 21. B(H 19,C 7) 1.0887 -0.000002 0.0000 1.0887 22. B(H 20,C 6) 1.0900 -0.000016 -0.0002 1.0898 23. B(C 22,C 21) 1.3990 -0.000086 0.0004 1.3994 24. B(C 23,C 22) 1.4049 -0.000048 0.0000 1.4049 25. B(C 24,C 23) 1.3878 0.000027 -0.0001 1.3877 26. B(C 25,C 24) 1.3923 0.000024 -0.0001 1.3922 27. B(C 26,C 25) 1.4041 -0.000019 0.0002 1.4043 28. B(C 26,C 21) 1.4007 -0.000087 0.0005 1.4011 29. B(C 27,C 26) 1.4420 -0.000006 0.0001 1.4422 30. B(N 28,C 27) 1.1541 -0.000025 0.0000 1.1541 31. B(C 29,C 25) 1.4414 -0.000014 0.0001 1.4415 32. B(C 29,H 17) 3.2064 -0.000097 0.0030 3.2094 33. B(N 30,C 29) 1.1546 -0.000002 -0.0000 1.1546 34. B(C 31,C 23) 1.4402 -0.000001 -0.0000 1.4402 35. B(N 32,H 15) 3.0278 -0.000227 0.0225 3.0503 36. B(N 32,C 31) 1.1546 0.000023 -0.0000 1.1546 37. B(C 33,C 22) 1.4421 -0.000007 0.0001 1.4422 38. B(C 35,O 34) 1.1960 0.000111 0.0000 1.1961 39. B(C 35,C 21) 1.5195 -0.000168 0.0004 1.5199 40. B(N 36,C 33) 1.1550 0.000046 -0.0000 1.1550 41. B(H 37,C 24) 1.0869 -0.000009 0.0000 1.0869 42. B(H 38,C 0) 2.7194 -0.000160 0.0181 2.7375 43. B(H 38,C 6) 2.9803 -0.000005 0.0094 2.9897 44. B(H 38,H 10) 2.2990 -0.000124 0.0241 2.3230 45. B(H 38,H 20) 2.5849 0.000018 0.0007 2.5856 46. B(O 39,H 20) 2.9002 0.000291 -0.0502 2.8500 47. B(O 39,H 38) 0.9702 0.000117 -0.0004 0.9698 48. B(O 39,C 35) 1.3394 -0.000190 0.0000 1.3394 49. A(C 1,C 0,H 38) 125.38 0.000011 -0.25 125.13 50. A(C 5,C 0,H 10) 120.68 0.000034 0.00 120.68 51. A(C 5,C 0,H 38) 89.42 0.000060 -0.12 89.30 52. A(C 1,C 0,H 10) 118.13 0.000010 0.01 118.14 53. A(H 10,C 0,H 38) 56.21 -0.000026 0.41 56.62 54. A(C 1,C 0,C 5) 121.18 -0.000045 -0.01 121.17 55. A(C 0,C 1,C 2) 119.73 0.000068 0.00 119.73 56. A(C 0,C 1,C 11) 117.53 -0.000033 0.05 117.57 57. A(C 2,C 1,C 11) 122.64 -0.000034 -0.05 122.59 58. A(C 3,C 2,H 15) 119.63 0.000070 -0.04 119.59 59. A(C 1,C 2,C 3) 120.24 -0.000039 0.01 120.25 60. A(C 1,C 2,H 15) 120.11 -0.000032 0.03 120.14 61. A(C 2,C 3,C 4) 120.99 -0.000025 0.00 120.99 62. A(C 4,C 3,H 16) 118.90 0.000011 0.00 118.90 63. A(C 2,C 3,H 16) 120.11 0.000014 -0.01 120.10 64. A(C 5,C 4,C 9) 119.02 0.000005 0.01 119.03 65. A(C 3,C 4,C 9) 122.10 -0.000029 -0.00 122.10 66. A(C 3,C 4,C 5) 118.88 0.000024 -0.00 118.87 67. A(C 0,C 5,C 4) 118.84 0.000012 0.01 118.85 68. A(C 0,C 5,C 6) 122.11 -0.000018 -0.01 122.10 69. A(C 4,C 5,C 6) 119.05 0.000006 -0.00 119.05 70. A(C 5,C 6,H 20) 119.28 -0.000006 -0.06 119.22 71. A(C 7,C 6,H 20) 120.17 -0.000002 0.06 120.23 72. A(H 20,C 6,H 38) 58.57 0.000010 -0.44 58.13 73. A(C 7,C 6,H 38) 135.13 0.000015 -0.08 135.05 74. A(C 5,C 6,H 38) 79.25 -0.000004 0.21 79.46 75. A(C 5,C 6,C 7) 120.54 0.000007 0.01 120.55 76. A(C 6,C 7,H 19) 120.15 -0.000002 0.00 120.16 77. A(C 6,C 7,C 8) 120.37 0.000001 0.00 120.37 78. A(C 8,C 7,H 19) 119.48 0.000001 -0.00 119.47 79. A(C 9,C 8,H 18) 120.12 0.000005 0.01 120.13 80. A(C 7,C 8,C 9) 120.36 -0.000014 0.00 120.37 81. A(C 7,C 8,H 18) 119.52 0.000008 -0.01 119.50 82. A(C 4,C 9,C 8) 120.63 -0.000007 -0.00 120.62 83. A(C 4,C 9,H 17) 119.07 -0.000006 -0.01 119.05 84. A(C 8,C 9,H 17) 120.31 0.000013 0.01 120.32 85. A(C 0,H 10,H 38) 100.56 0.000109 -0.28 100.27 86. A(C 1,C 11,O 13) 117.05 -0.000057 -0.03 117.02 87. A(C 1,C 11,O 12) 121.92 0.000045 0.03 121.96 88. A(O 12,C 11,O 13) 121.03 0.000013 0.00 121.03 89. A(C 11,O 13,H 14) 112.31 0.000051 -0.03 112.28 90. A(H 38,H 20,O 39) 19.29 -0.000004 0.55 19.85 91. A(C 6,H 20,O 39) 106.39 0.000002 0.56 106.95 92. A(C 6,H 20,H 38) 100.35 -0.000008 0.54 100.89 93. A(C 26,C 21,C 35) 118.41 0.000087 -0.20 118.21 94. A(C 22,C 21,C 35) 122.46 -0.000177 0.30 122.76 95. A(C 22,C 21,C 26) 119.03 0.000085 -0.08 118.96 96. A(C 23,C 22,C 33) 118.25 0.000102 -0.14 118.12 97. A(C 21,C 22,C 33) 121.39 -0.000100 0.09 121.47 98. A(C 21,C 22,C 23) 120.36 -0.000002 0.05 120.41 99. A(C 24,C 23,C 31) 120.07 0.000122 -0.07 120.00 100. A(C 22,C 23,C 31) 119.42 -0.000082 0.06 119.48 101. A(C 22,C 23,C 24) 120.44 -0.000038 0.01 120.45 102. A(C 25,C 24,H 37) 120.18 -0.000007 0.02 120.20 103. A(C 23,C 24,H 37) 120.34 0.000002 0.01 120.36 104. A(C 23,C 24,C 25) 119.47 0.000005 -0.03 119.44 105. A(C 26,C 25,C 29) 120.64 -0.000017 -0.01 120.64 106. A(C 24,C 25,C 29) 118.80 0.000017 -0.03 118.77 107. A(C 24,C 25,C 26) 120.55 0.000000 0.03 120.58 108. A(C 25,C 26,C 27) 118.22 0.000076 -0.20 118.02 109. A(C 21,C 26,C 27) 121.62 -0.000023 0.18 121.80 110. A(C 21,C 26,C 25) 120.13 -0.000051 0.02 120.15 111. L(C 26,C 27,N 28,C 21, 2) 174.91 -0.000011 -0.13 174.78 112. L(C 26,C 27,N 28,C 21, 1) 184.04 -0.000063 0.44 184.48 113. L(C 25,C 29,N 30,C 24, 2) 181.99 0.000003 0.16 182.15 114. L(C 25,C 29,N 30,C 24, 1) 178.33 -0.000003 -0.03 178.30 115. L(C 23,C 31,N 32,C 24, 2) 171.86 0.000061 0.17 172.03 116. L(C 23,C 31,N 32,C 24, 1) 180.93 0.000123 -0.13 180.80 117. L(C 22,C 33,N 36,C 21, 2) 182.09 0.000019 0.51 182.60 118. L(C 22,C 33,N 36,C 21, 1) 181.28 -0.000056 0.02 181.30 119. A(O 34,C 35,O 39) 122.14 0.000209 -0.16 121.98 120. A(C 21,C 35,O 39) 117.31 -0.000404 0.26 117.56 121. A(C 21,C 35,O 34) 120.55 0.000196 -0.10 120.46 122. A(C 0,H 38,C 6) 51.53 -0.000020 -0.24 51.29 123. A(C 0,H 38,H 10) 23.23 -0.000082 -0.12 23.11 124. A(C 0,H 38,H 20) 61.75 -0.000022 -0.28 61.47 125. A(C 0,H 38,O 39) 156.47 0.000112 -3.21 153.26 126. A(C 6,H 38,H 10) 61.10 -0.000056 -0.34 60.76 127. A(C 6,H 38,H 20) 21.09 -0.000002 -0.11 20.98 128. A(C 6,H 38,O 39) 105.65 0.000137 -3.38 102.28 129. A(H 10,H 38,H 20) 62.06 -0.000026 -0.32 61.74 130. A(H 10,H 38,O 39) 158.00 0.000124 -2.97 155.03 131. A(H 20,H 38,O 39) 99.04 0.000135 -3.45 95.59 132. A(H 20,O 39,H 38) 61.67 -0.000132 2.90 64.57 133. A(H 20,O 39,C 35) 100.72 0.000122 -0.72 100.00 134. A(C 35,O 39,H 38) 112.66 -0.000014 0.18 112.84 135. D(C 2,C 1,C 0,C 5) 4.24 0.000064 -0.07 4.17 136. D(C 2,C 1,C 0,H 38) 118.77 0.000122 -0.51 118.26 137. D(C 11,C 1,C 0,H 10) 1.96 0.000116 -0.16 1.80 138. D(C 2,C 1,C 0,H 10) -174.42 0.000097 -0.07 -174.50 139. D(C 11,C 1,C 0,C 5) -179.38 0.000083 -0.16 -179.53 140. D(C 3,C 2,C 1,C 0) -2.84 -0.000065 0.25 -2.59 141. D(H 15,C 2,C 1,C 0) 175.58 -0.000082 0.11 175.69 142. D(H 15,C 2,C 1,C 11) -0.61 -0.000103 0.20 -0.41 143. D(C 3,C 2,C 1,C 11) -179.03 -0.000086 0.34 -178.69 144. D(C 4,C 3,C 2,H 15) -179.14 0.000031 -0.00 -179.14 145. D(H 16,C 3,C 2,C 1) 178.64 0.000009 -0.16 178.48 146. D(H 16,C 3,C 2,H 15) 0.21 0.000028 -0.03 0.18 147. D(C 4,C 3,C 2,C 1) -0.71 0.000013 -0.13 -0.85 148. D(C 5,C 4,C 3,C 2) 2.82 0.000038 -0.16 2.66 149. D(C 5,C 4,C 3,H 16) -176.54 0.000042 -0.13 -176.67 150. D(C 9,C 4,C 3,C 2) -177.54 0.000001 -0.15 -177.70 151. D(C 9,C 4,C 3,H 16) 3.09 0.000005 -0.12 2.97 152. D(C 6,C 5,C 0,H 10) -3.55 -0.000012 -0.26 -3.81 153. D(C 0,C 5,C 4,C 9) 178.92 -0.000003 0.33 179.25 154. D(C 6,C 5,C 4,C 3) 178.66 -0.000071 0.37 179.03 155. D(C 6,C 5,C 4,C 9) -0.99 -0.000035 0.36 -0.63 156. D(C 0,C 5,C 4,C 3) -1.43 -0.000038 0.34 -1.10 157. D(C 4,C 5,C 0,H 38) -134.21 -0.000049 0.20 -134.00 158. D(C 4,C 5,C 0,H 10) 176.54 -0.000045 -0.22 176.32 159. D(C 6,C 5,C 0,C 1) 177.82 0.000023 -0.26 177.55 160. D(C 4,C 5,C 0,C 1) -2.09 -0.000011 -0.22 -2.32 161. D(H 38,C 6,C 5,C 0) -41.66 0.000039 -0.28 -41.94 162. D(H 20,C 6,C 5,C 0) 2.69 0.000055 -0.64 2.06 163. D(H 20,C 6,C 5,C 4) -177.40 0.000089 -0.67 -178.08 164. D(C 7,C 6,C 5,C 4) 1.74 0.000055 -0.36 1.38 165. D(C 7,C 6,C 5,C 0) -178.17 0.000021 -0.32 -178.49 166. D(H 19,C 7,C 6,H 20) -1.62 -0.000042 0.34 -1.29 167. D(H 19,C 7,C 6,C 5) 179.24 -0.000008 0.02 179.26 168. D(C 8,C 7,C 6,H 38) -107.57 -0.000040 -0.22 -107.79 169. D(C 8,C 7,C 6,H 20) 178.16 -0.000058 0.39 178.55 170. D(C 8,C 7,C 6,C 5) -0.97 -0.000024 0.08 -0.90 171. D(H 18,C 8,C 7,H 19) -0.44 0.000001 0.12 -0.32 172. D(H 18,C 8,C 7,C 6) 179.77 0.000017 0.07 179.84 173. D(C 9,C 8,C 7,H 19) 179.21 -0.000043 0.27 179.48 174. D(C 9,C 8,C 7,C 6) -0.57 -0.000027 0.21 -0.36 175. D(H 17,C 9,C 8,H 18) 0.88 0.000025 -0.03 0.85 176. D(C 4,C 9,C 8,H 18) -179.03 0.000001 -0.06 -179.09 177. D(C 4,C 9,C 8,C 7) 1.32 0.000046 -0.21 1.11 178. D(H 17,C 9,C 4,C 5) 179.57 -0.000038 -0.12 179.45 179. D(H 17,C 9,C 4,C 3) -0.06 -0.000002 -0.13 -0.19 180. D(H 17,C 9,C 8,C 7) -178.78 0.000069 -0.17 -178.95 181. D(C 8,C 9,C 4,C 3) 179.84 0.000022 -0.09 179.75 182. D(C 8,C 9,C 4,C 5) -0.52 -0.000015 -0.08 -0.60 183. D(H 38,H 10,C 0,C 5) 65.72 0.000032 0.19 65.91 184. D(H 38,H 10,C 0,C 1) -115.61 -0.000002 0.20 -115.41 185. D(O 12,C 11,C 1,C 2) 153.13 0.000157 -1.26 151.87 186. D(O 12,C 11,C 1,C 0) -23.14 0.000134 -1.18 -24.31 187. D(O 13,C 11,C 1,C 2) -26.46 0.000078 -1.14 -27.60 188. D(O 13,C 11,C 1,C 0) 157.27 0.000055 -1.05 156.22 189. D(H 14,O 13,C 11,O 12) 164.43 0.000037 -0.06 164.37 190. D(H 14,O 13,C 11,C 1) -15.97 0.000116 -0.18 -16.16 191. D(O 39,H 20,C 6,C 5) -72.44 -0.000005 -0.55 -73.00 192. D(O 39,H 20,C 6,C 7) 108.41 0.000029 -0.86 107.55 193. D(O 39,H 20,C 6,H 38) -18.84 0.000008 -0.63 -19.48 194. D(H 38,H 20,C 6,C 7) 127.26 0.000021 -0.23 127.02 195. D(H 38,H 20,C 6,C 5) -53.60 -0.000013 0.08 -53.52 196. D(C 23,C 22,C 21,C 35) 176.37 -0.000139 0.56 176.93 197. D(C 23,C 22,C 21,C 26) 0.12 -0.000068 0.19 0.31 198. D(C 33,C 22,C 21,C 35) -3.37 -0.000166 0.52 -2.85 199. D(C 33,C 22,C 21,C 26) -179.62 -0.000095 0.15 -179.47 200. D(C 31,C 23,C 22,C 33) -3.31 0.000106 0.03 -3.27 201. D(C 31,C 23,C 22,C 21) 176.94 0.000080 -0.01 176.93 202. D(C 24,C 23,C 22,C 33) 179.63 0.000048 0.05 179.68 203. D(C 24,C 23,C 22,C 21) -0.12 0.000022 0.01 -0.11 204. D(H 37,C 24,C 23,C 31) 2.46 -0.000021 -0.08 2.38 205. D(H 37,C 24,C 23,C 22) 179.50 0.000031 -0.09 179.41 206. D(C 25,C 24,C 23,C 31) -176.36 -0.000033 -0.12 -176.48 207. D(C 25,C 24,C 23,C 22) 0.68 0.000020 -0.13 0.55 208. D(C 29,C 25,C 24,H 37) -0.97 0.000027 -0.07 -1.03 209. D(C 29,C 25,C 24,C 23) 177.86 0.000039 -0.03 177.82 210. D(C 26,C 25,C 24,H 37) 179.92 -0.000026 0.02 179.94 211. D(C 26,C 25,C 24,C 23) -1.26 -0.000014 0.05 -1.20 212. D(C 27,C 26,C 25,C 29) 0.31 -0.000025 0.15 0.45 213. D(C 27,C 26,C 25,C 24) 179.40 0.000030 0.06 179.46 214. D(C 21,C 26,C 25,C 29) -177.82 -0.000088 0.23 -177.59 215. D(C 21,C 26,C 25,C 24) 1.27 -0.000034 0.15 1.42 216. D(C 27,C 26,C 21,C 35) 4.85 0.000084 -0.55 4.30 217. D(C 27,C 26,C 21,C 22) -178.76 0.000006 -0.17 -178.93 218. D(C 25,C 26,C 21,C 35) -177.09 0.000152 -0.64 -177.74 219. D(C 25,C 26,C 21,C 22) -0.70 0.000074 -0.26 -0.96 220. D(O 39,C 35,C 21,C 26) -137.44 -0.000132 -1.82 -139.26 221. D(O 39,C 35,C 21,C 22) 46.29 -0.000062 -2.19 44.10 222. D(O 34,C 35,C 21,C 26) 42.27 -0.000026 -2.11 40.16 223. D(O 34,C 35,C 21,C 22) -133.99 0.000045 -2.48 -136.48 224. D(C 0,H 38,H 20,O 39) 165.57 0.000030 -0.41 165.16 225. D(C 6,H 38,H 20,O 39) 110.29 0.000032 -0.35 109.94 226. D(H 10,H 38,H 20,O 39) -168.05 -0.000057 -0.47 -168.52 227. D(H 10,H 38,H 20,C 6) 81.66 -0.000089 -0.12 81.54 228. D(C 6,H 38,H 10,C 0) -58.96 -0.000018 -0.07 -59.04 229. D(H 20,H 38,H 10,C 0) -82.96 -0.000024 -0.02 -82.98 230. D(O 39,H 38,H 10,C 0) -116.05 -0.000034 6.79 -109.25 231. D(H 10,H 38,C 6,C 5) 47.61 -0.000085 0.04 47.64 232. D(H 20,H 38,C 6,C 7) -102.76 -0.000001 0.27 -102.49 233. D(H 20,H 38,C 6,C 5) 134.39 -0.000014 0.06 134.46 234. D(O 39,H 38,C 6,H 20) 74.15 0.000018 -0.98 73.17 235. D(O 39,H 38,C 6,C 7) -28.61 0.000018 -0.71 -29.32 236. D(H 10,H 38,C 6,C 7) 170.45 -0.000072 0.24 170.70 237. D(O 39,H 38,C 6,C 5) -151.46 0.000004 -0.91 -152.37 238. D(H 10,H 38,C 0,C 1) 102.74 -0.000007 0.35 103.09 239. D(H 20,H 38,C 0,H 10) 84.44 0.000010 -0.12 84.33 240. D(O 39,H 38,H 20,C 6) -110.29 -0.000032 0.35 -109.94 241. D(H 20,H 38,C 0,C 5) -43.93 0.000002 -0.02 -43.95 242. D(H 20,H 38,C 0,C 1) -172.82 0.000002 0.24 -172.58 243. D(O 39,H 38,C 0,H 10) 122.52 0.000102 -5.23 117.29 244. D(C 0,H 38,H 20,C 6) 55.28 -0.000002 -0.06 55.22 245. D(O 39,H 38,C 0,C 5) -5.85 0.000095 -5.13 -10.98 246. D(O 39,H 38,C 0,C 1) -134.74 0.000095 -4.87 -139.61 247. D(H 20,O 39,H 38,C 6) -20.52 -0.000008 0.46 -20.06 248. D(H 20,O 39,H 38,H 10) 29.23 0.000013 -6.36 22.87 249. D(C 35,O 39,H 38,C 6) 69.71 0.000093 0.66 70.37 250. D(C 35,O 39,H 38,H 10) 119.46 0.000114 -6.16 113.30 251. D(C 35,O 39,H 38,H 20) 90.23 0.000101 0.21 90.43 252. D(H 20,O 39,C 35,O 34) -112.86 -0.000092 1.99 -110.86 253. D(H 20,O 39,C 35,C 21) 66.85 0.000016 1.70 68.55 254. D(H 38,O 39,C 35,O 34) -176.47 0.000005 -0.91 -177.38 255. D(H 38,O 39,C 35,C 21) 3.23 0.000113 -1.20 2.03 256. D(C 35,O 39,H 38,C 0) 56.85 0.000016 5.09 61.94 257. D(H 38,O 39,H 20,C 6) 74.11 -0.000035 0.66 74.77 258. D(C 35,O 39,H 20,H 38) -110.08 0.000078 -0.70 -110.78 259. D(C 35,O 39,H 20,C 6) -35.97 0.000044 -0.04 -36.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.157 %) Internal coordinates : 0.000 s ( 0.290 %) B/P matrices and projection : 0.013 s (45.362 %) Hessian update/contruction : 0.002 s ( 6.515 %) Making the step : 0.012 s (41.290 %) Converting the step to Cartesian: 0.001 s ( 2.370 %) Storing new data : 0.000 s ( 0.150 %) Checking convergence : 0.000 s ( 0.213 %) Final printing : 0.001 s ( 3.649 %) Total time : 0.029 s Time for energy+gradient : 63.366 s Time for complete geometry iter : 63.854 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.138546 1.460388 2.006854 C -2.350713 0.812800 1.951474 C -2.390112 -0.605957 1.917135 C -1.225579 -1.328263 1.886397 C 0.038224 -0.677669 1.869938 C 0.080136 0.741182 1.942915 C 1.343002 1.398144 1.948682 C 2.503336 0.676026 1.856500 C 2.462105 -0.740568 1.772437 C 1.261629 -1.400859 1.790564 H -1.140911 2.539650 2.122243 C -3.598384 1.659296 2.015275 O -3.602906 2.747884 2.523518 O -4.719977 1.136511 1.484481 H -4.534717 0.380445 0.903491 H -3.346258 -1.127256 1.943156 H -1.257598 -2.417902 1.885489 H 1.231150 -2.489553 1.743812 H 3.392927 -1.300638 1.696893 H 3.465557 1.185338 1.849816 H 1.378408 2.482918 2.037620 C 0.453980 1.240843 -1.266591 C -0.924061 0.999624 -1.233801 C -1.416769 -0.315364 -1.278894 C -0.544035 -1.391294 -1.359933 C 0.828330 -1.158752 -1.384197 C 1.331364 0.151796 -1.352331 C 2.762591 0.328389 -1.367341 N 3.915435 0.375345 -1.342460 C 1.723186 -2.288240 -1.420924 N 2.413387 -3.213798 -1.427370 C -2.834648 -0.545261 -1.175096 N -3.966049 -0.710331 -1.014788 C -1.876207 2.080148 -1.156782 O 1.955416 2.903614 -2.018109 C 1.045438 2.640722 -1.287781 N -2.657642 2.926388 -1.071178 H -0.926705 -2.408288 -1.385247 H -0.190521 3.184607 0.101391 O 0.517929 3.548564 -0.456226 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.151540 2.759734 3.792405 1 C 6.0000 0 12.011 -4.442205 1.535970 3.687752 2 C 6.0000 0 12.011 -4.516657 -1.145094 3.622859 3 C 6.0000 0 12.011 -2.316009 -2.510053 3.564773 4 C 6.0000 0 12.011 0.072233 -1.280609 3.533671 5 C 6.0000 0 12.011 0.151435 1.400631 3.671577 6 C 6.0000 0 12.011 2.537906 2.642109 3.682475 7 C 6.0000 0 12.011 4.730619 1.277505 3.508277 8 C 6.0000 0 12.011 4.652704 -1.399471 3.349420 9 C 6.0000 0 12.011 2.384133 -2.647240 3.383676 10 H 1.0000 0 1.008 -2.156010 4.799242 4.010459 11 C 6.0000 0 12.011 -6.799961 3.135616 3.808317 12 O 8.0000 0 15.999 -6.808505 5.192748 4.768758 13 O 8.0000 0 15.999 -8.919465 2.147694 2.805263 14 H 1.0000 0 1.008 -8.569372 0.718936 1.707351 15 H 1.0000 0 1.008 -6.323512 -2.130205 3.672032 16 H 1.0000 0 1.008 -2.376516 -4.569172 3.563058 17 H 1.0000 0 1.008 2.326536 -4.704574 3.295327 18 H 1.0000 0 1.008 6.411704 -2.457850 3.206663 19 H 1.0000 0 1.008 6.548954 2.239965 3.495646 20 H 1.0000 0 1.008 2.604814 4.692035 3.850544 21 C 6.0000 0 12.011 0.857897 2.344854 -2.393510 22 C 6.0000 0 12.011 -1.746222 1.889015 -2.331545 23 C 6.0000 0 12.011 -2.677306 -0.595951 -2.416760 24 C 6.0000 0 12.011 -1.028077 -2.629165 -2.569901 25 C 6.0000 0 12.011 1.565318 -2.189724 -2.615754 26 C 6.0000 0 12.011 2.515913 0.286852 -2.555535 27 C 6.0000 0 12.011 5.220541 0.620565 -2.583900 28 N 7.0000 0 14.007 7.399101 0.709299 -2.536881 29 C 6.0000 0 12.011 3.256349 -4.324147 -2.685157 30 N 7.0000 0 14.007 4.560641 -6.073198 -2.697338 31 C 6.0000 0 12.011 -5.356709 -1.030394 -2.220609 32 N 7.0000 0 14.007 -7.494747 -1.342331 -1.917671 33 C 6.0000 0 12.011 -3.545517 3.930910 -2.186002 34 O 8.0000 0 15.999 3.695201 5.487034 -3.813674 35 C 6.0000 0 12.011 1.975591 4.990242 -2.433553 36 N 7.0000 0 14.007 -5.022216 5.530071 -2.024233 37 H 1.0000 0 1.008 -1.751219 -4.551004 -2.617737 38 H 1.0000 0 1.008 -0.360032 6.018035 0.191601 39 O 8.0000 0 15.999 0.978744 6.705814 -0.862142 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375422765139 0.00000000 0.00000000 C 2 1 0 1.419719826620 119.73176468 0.00000000 C 3 2 1 1.370695109833 120.23654983 357.45430842 C 4 3 2 1.421528416035 120.95803180 359.14173772 C 1 2 3 1.416520845337 121.15449440 4.14606317 C 6 1 2 1.423538949949 121.91977046 177.61923439 C 7 6 1 1.369790338789 120.52512882 181.42482958 C 8 7 6 1.419685361680 120.35853422 359.12781395 C 9 8 7 1.370202591952 120.36488274 359.61407883 H 1 2 3 1.085414627355 118.06800582 185.40807137 C 2 1 3 1.509075371298 117.57030998 176.33515293 O 12 2 1 1.201396903000 121.95565360 335.66700139 O 12 2 1 1.346483556704 117.01564742 156.19824041 H 14 12 2 0.971342923829 112.27960232 343.84125051 H 3 2 1 1.089332634507 120.13268779 175.74565086 H 4 3 2 1.090109894367 120.11912797 178.45415157 H 10 9 8 1.090123983101 120.34393825 181.08764307 H 9 8 7 1.088951464631 119.50393992 179.83365411 H 8 7 6 1.088720987060 120.16300782 179.28886151 H 7 6 1 1.088989738589 119.26741828 2.04821633 C 6 1 2 3.269610150960 93.73185988 96.69263738 C 22 6 1 1.399377987431 80.68050962 319.62879087 C 23 22 6 1.404986239928 120.39249726 274.69650040 C 24 23 22 1.387752830223 120.46252715 359.83470420 C 25 24 23 1.392139361777 119.43671700 0.57687892 C 22 6 1 1.401135112406 90.73833274 200.38670503 C 27 22 6 1.442159013588 121.79686862 260.81796081 N 28 27 22 1.154068199606 174.95448123 154.95396719 C 26 25 24 1.441477333983 118.78544962 177.83664801 N 30 26 25 1.154589940070 177.97302377 326.12736037 C 24 23 22 1.440141648815 119.49583634 176.83965314 N 32 24 23 1.154562564697 176.04734075 287.64009833 C 23 22 6 1.442236492183 121.48178836 94.85039556 O 22 6 1 2.363026539086 119.49639039 101.40081585 C 35 22 6 1.196056544333 33.66733113 310.00461522 N 34 23 22 1.155028907382 178.21503679 222.11595454 H 25 24 23 1.086900775647 120.35687383 179.42032634 H 36 35 22 1.937318600429 149.48765436 177.30601073 O 39 36 35 0.972266699594 39.55423244 3.82430884 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599172344473 0.00000000 0.00000000 C 2 1 0 2.682881659211 119.73176468 0.00000000 C 3 2 1 2.590238370689 120.23654983 357.45430842 C 4 3 2 2.686299397894 120.95803180 359.14173772 C 1 2 3 2.676836460678 121.15449440 4.14606317 C 6 1 2 2.690098756374 121.91977046 177.61923439 C 7 6 1 2.588528601202 120.52512882 181.42482958 C 8 7 6 2.682816529913 120.35853422 359.12781395 C 9 8 7 2.589307646779 120.36488274 359.61407883 H 1 2 3 2.051136387454 118.06800582 185.40807137 C 2 1 3 2.851739167198 117.57030998 176.33515293 O 12 2 1 2.270311124812 121.95565360 335.66700139 O 12 2 1 2.544485165998 117.01564742 156.19824041 H 14 12 2 1.835572108159 112.27960232 343.84125051 H 3 2 1 2.058540347961 120.13268779 175.74565086 H 4 3 2 2.060009156231 120.11912797 178.45415157 H 10 9 8 2.060035780081 120.34393825 181.08764307 H 9 8 7 2.057820041285 119.50393992 179.83365411 H 8 7 6 2.057384501795 120.16300782 179.28886151 H 7 6 1 2.057892368584 119.26741828 2.04821633 C 6 1 2 6.178667750003 93.73185988 96.69263738 C 22 6 1 2.644441154083 80.68050962 319.62879087 C 23 22 6 2.655039215391 120.39249726 274.69650040 C 24 23 22 2.622472790696 120.46252715 359.83470420 C 25 24 23 2.630762134011 119.43671700 0.57687892 C 22 6 1 2.647761639068 90.73833274 200.38670503 C 27 22 6 2.725285577247 121.79686862 260.81796081 N 28 27 22 2.180872837123 174.95448123 154.95396719 C 26 25 24 2.723997389484 118.78544962 177.83664801 N 30 26 25 2.181858783713 177.97302377 326.12736037 C 24 23 22 2.721473310313 119.49583634 176.83965314 N 32 24 23 2.181807051755 176.04734075 287.64009833 C 23 22 6 2.725431990573 121.48178836 94.85039556 O 22 6 1 4.465473006061 119.49639039 101.40081585 C 35 22 6 2.260219309474 33.66733113 310.00461522 N 34 23 22 2.182688311713 178.21503679 222.11595454 H 25 24 23 2.053944800719 120.35687383 179.42032634 H 36 35 22 3.661001588962 149.48765436 177.30601073 O 39 36 35 1.837317791365 39.55423244 3.82430884 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18253 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48153 la=0 lb=0: 4888 shell pairs la=1 lb=0: 6569 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2480 shell pairs la=2 lb=1: 1743 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.810632292162 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.283e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209811 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26498 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59214 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129869 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3092456686554215 0.00e+00 4.73e-04 6.11e-03 3.02e-02 0.700 4.1 2 -1364.3101465213439951 -9.01e-04 4.17e-04 5.71e-03 2.48e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3108928502751951 -7.46e-04 3.89e-04 5.55e-03 1.98e-02 0.700 1.9 4 -1364.3114823025016449 -5.89e-04 1.06e-03 1.50e-02 1.48e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3131970634858590 -1.71e-03 1.50e-04 1.23e-03 1.54e-03 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3132123788172976 -1.53e-05 8.59e-05 5.76e-04 2.01e-04 4.1 7 -1364.3132161814701249 -3.80e-06 5.56e-05 4.60e-04 7.59e-05 2.9 8 -1364.3132168771935540 -6.96e-07 1.21e-05 8.21e-05 2.21e-05 2.8 9 -1364.3132169054524638 -2.83e-08 6.72e-06 4.42e-05 1.94e-05 2.6 10 -1364.3132169378250182 -3.24e-08 2.77e-06 1.94e-05 5.15e-06 3.1 11 -1364.3132169355430960 2.28e-09 1.58e-06 9.27e-06 5.79e-06 2.5 12 -1364.3132169394566517 -3.91e-09 3.57e-07 3.43e-06 1.11e-06 2.2 13 -1364.3132169397194957 -2.63e-10 1.73e-07 1.09e-06 7.31e-07 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.839 sec) Old exchange energy : -55.875914439 Eh New exchange energy : -55.875990333 Eh Exchange energy change after final integration : -0.000075894 Eh Total energy after final integration : -1364.313292834 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31329283354694 Eh -37124.85209 eV Components: Nuclear Repulsion : 2842.81063229216215 Eh 77356.81005 eV Electronic Energy : -4207.12384923142599 Eh -114481.66007 eV One Electron Energy: -7500.15541926298738 Eh -204089.60467 eV Two Electron Energy: 3293.03157003156184 Eh 89607.94460 eV Virial components: Potential Energy : -2721.74494119946985 Eh -74062.44511 eV Kinetic Energy : 1357.43164836592291 Eh 36937.59302 eV Virial Ratio : 2.00506960661769 DFT components: N(Alpha) : 100.999622377654 electrons N(Beta) : 100.999622377654 electrons N(Total) : 201.999244755308 electrons E(X) : -120.661375874569 Eh E(C) : -8.585504164593 Eh E(XC) : -129.246880039162 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.6284e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.0872e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.7262e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 1.5442e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 7.3070e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 1.5125e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 43.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.8 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6195, 0.9659, 0.2381) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111047128 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424339961706 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.0 sec) done ( 14.7 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000121779 0.000663802 0.001316586 2 C : -0.000605081 0.000186535 0.001161844 3 C : -0.000543023 -0.000810189 0.001072349 4 C : -0.000468742 -0.001103035 0.001082290 5 C : 0.000050083 -0.000712014 0.001346224 6 C : 0.000208373 0.000391198 0.001451833 7 C : 0.000736206 0.000731400 0.001259850 8 C : 0.000981353 0.000295473 0.001020441 9 C : 0.000938099 -0.000414567 0.001035244 10 C : 0.000584557 -0.000951954 0.001146288 11 H : -0.000036513 0.000289037 0.000238908 12 C : -0.000858492 0.000493791 0.000577114 13 O : -0.000387590 0.000562238 0.000439989 14 O : -0.000900629 0.000113667 0.000212222 15 H : -0.000297349 0.000088238 0.000056132 16 H : -0.000180040 -0.000245293 0.000162854 17 H : -0.000115021 -0.000300164 0.000140223 18 H : 0.000102444 -0.000291604 0.000183296 19 H : 0.000234460 -0.000127340 0.000128879 20 H : 0.000224350 0.000115247 0.000124741 21 H : 0.000170920 0.000243724 0.000210634 22 C : 0.000189330 0.000632581 -0.001243719 23 C : -0.000447509 0.000318801 -0.001355893 24 C : -0.000551999 -0.000474898 -0.001329493 25 C : -0.000324700 -0.000917597 -0.001116093 26 C : 0.000114167 -0.000767233 -0.001146957 27 C : 0.000492570 -0.000098291 -0.001288383 28 C : 0.001188527 0.000112102 -0.000833507 29 N : 0.001226603 0.000112652 -0.000435806 30 C : 0.000365537 -0.001081516 -0.000661551 31 N : 0.000418566 -0.000952297 -0.000274007 32 C : -0.000935816 -0.000625444 -0.000999359 33 N : -0.001054146 -0.000625780 -0.000689010 34 C : -0.000702066 0.000965819 -0.000982319 35 O : 0.000334559 0.000768800 -0.000496372 36 C : 0.000379572 0.001120711 -0.000551752 37 N : -0.000661825 0.001034824 -0.000691889 38 H : -0.000102095 -0.000294939 -0.000150714 39 H : 0.000138055 0.000448182 -0.000116531 40 O : 0.000216085 0.001105333 -0.000004587 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0076509791 RMS gradient ... 0.0006984356 MAX gradient ... 0.0014518330 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001837858 0.003772972 0.000387290 2 C : 0.000159888 0.000169128 0.000103067 3 C : 0.000078736 0.000002936 -0.000007223 4 C : -0.000108142 -0.000073438 0.000013665 5 C : 0.000086028 0.000333837 0.000024474 6 C : 0.000022931 0.000547998 -0.000099779 7 C : -0.001678545 0.000285000 -0.000091902 8 C : -0.000106197 0.000169635 0.000018453 9 C : 0.000040880 -0.000128086 -0.000093166 10 C : -0.000052121 -0.000060817 -0.000033068 11 H : -0.000288547 -0.004367517 -0.000546424 12 C : -0.000085581 0.000367005 -0.000037709 13 O : -0.000066909 -0.000259364 -0.000067963 14 O : 0.000078375 0.000048198 0.000089504 15 H : -0.000052869 0.000073566 0.000011547 16 H : -0.000013856 -0.000043841 -0.000051565 17 H : 0.000002641 -0.000010130 0.000014167 18 H : -0.000037165 0.000004659 -0.000005045 19 H : 0.000002893 -0.000007917 0.000001349 20 H : -0.000008095 0.000026551 -0.000001828 21 H : -0.000040493 -0.000638561 0.000061697 22 C : -0.000210683 0.000144758 0.000178564 23 C : -0.000021115 0.000107838 -0.000000954 24 C : -0.000026856 -0.000070444 -0.000079115 25 C : 0.000004319 -0.000009425 -0.000003880 26 C : 0.000027007 0.000086512 0.000040638 27 C : -0.000011279 -0.000034654 0.000066487 28 C : -0.000043948 -0.000018738 -0.000003461 29 N : -0.000016005 0.000059361 0.000038105 30 C : 0.000035746 -0.000007554 -0.000049151 31 N : 0.000012537 0.000001800 0.000037815 32 C : -0.000011517 -0.000020601 0.000043391 33 N : 0.000144520 -0.000117136 -0.000018644 34 C : -0.000156567 0.000254708 -0.000089335 35 O : -0.000101665 -0.000089847 0.000030541 36 C : 0.000495684 0.000005390 -0.000202684 37 N : 0.000096458 -0.000174991 0.000136116 38 H : 0.000007899 -0.000020538 -0.000000606 39 H : -0.001352970 -0.000978091 0.001869392 40 O : 0.001356724 0.000669840 -0.001682761 Difference to translation invariance: : 0.0000000000 0.0000000001 -0.0000000000 Difference to rotation invariance: : 0.0001314469 0.0001719132 0.0000236634 Norm of the Cartesian gradient ... 0.0073101476 RMS gradient ... 0.0006673221 MAX gradient ... 0.0043675170 ------- TIMINGS ------- Total SCF gradient time .... 17.228 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.7%) RI-J Coulomb gradient .... 0.961 sec ( 5.6%) COSX gradient .... 14.663 sec ( 85.1%) XC gradient .... 1.432 sec ( 8.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424339962 Eh Current gradient norm .... 0.007310148 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.843288858 Lowest eigenvalues of augmented Hessian: -0.000205080 0.000184279 0.000282700 0.001210282 0.001382145 Length of the computed step .... 0.637338677 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000922 iter: 5 x= 0.002484 g=-3014.913355 f(x)= 0.052848 iter: 10 x= 0.002489 g=-1674.856620 f(x)= 0.000000 The output lambda is .... 0.002489 (10 iterations) Evaluating lambda by bisection method. iter 5 best 0.010235 lambda -0.156172 iter 10 best 0.049498 lambda -0.004805 iter 15 best 0.398389 lambda -0.000380 iter 20 best 0.506531 lambda -0.000280 iter 25 best 0.506325 lambda -0.000280 iter 30 best 0.506254 lambda -0.000280 iter 35 best 0.506250 lambda -0.000280 iter 40 best 0.506250 lambda -0.000280 The output lambda is .... -0.000280 The final length of the internal step .... 0.506250000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0314568444 Transforming coordinates: Iter 0: RMS(Cart)= 0.0626679499 RMS(Int)= 0.5521481280 Iter 5: RMS(Cart)= 0.0000227022 RMS(Int)= 0.0000131893 Iter 10: RMS(Cart)= 0.0000006886 RMS(Int)= 0.0000003990 done Storing new coordinates .... done The predicted energy change is .... -0.000126336 Previously predicted energy change .... -0.000123470 Actually observed energy change .... -0.000074206 Ratio of predicted to observed change .... 0.601005298 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000742060 0.0000050000 NO RMS gradient 0.0003144678 0.0001000000 NO MAX gradient 0.0029813430 0.0003000000 NO RMS step 0.0314568444 0.0020000000 NO MAX step 0.2224250979 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1177 Max(Angles) 2.73 Max(Dihed) 7.64 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3754 -0.000181 -0.0001 1.3754 2. B(C 2,C 1) 1.4197 -0.000003 0.0000 1.4198 3. B(C 3,C 2) 1.3707 -0.000140 0.0003 1.3710 4. B(C 4,C 3) 1.4215 0.000044 -0.0001 1.4215 5. B(C 5,C 4) 1.4213 -0.000105 -0.0003 1.4211 6. B(C 5,C 0) 1.4165 -0.000618 -0.0016 1.4150 7. B(C 6,C 5) 1.4235 -0.000974 -0.0018 1.4217 8. B(C 7,C 6) 1.3698 -0.000092 0.0001 1.3699 9. B(C 8,C 7) 1.4197 0.000102 0.0003 1.4200 10. B(C 9,C 8) 1.3702 -0.000035 0.0000 1.3702 11. B(C 9,C 4) 1.4234 -0.000030 0.0001 1.4235 12. B(H 10,C 0) 1.0854 -0.002981 -0.0056 1.0798 13. B(C 11,C 1) 1.5091 0.000235 -0.0001 1.5090 14. B(O 12,C 11) 1.2014 -0.000264 -0.0003 1.2011 15. B(O 13,C 11) 1.3465 -0.000107 0.0003 1.3468 16. B(H 14,O 13) 0.9713 -0.000074 0.0004 0.9718 17. B(H 15,C 2) 1.0893 0.000024 0.0000 1.0894 18. B(H 16,C 3) 1.0901 0.000010 0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000006 0.0000 1.0901 20. B(H 18,C 8) 1.0890 0.000006 -0.0000 1.0889 21. B(H 19,C 7) 1.0887 0.000005 0.0000 1.0888 22. B(H 20,C 6) 1.0890 -0.000442 -0.0009 1.0881 23. B(C 22,C 21) 1.3994 0.000128 0.0003 1.3997 24. B(C 23,C 22) 1.4050 0.000331 0.0001 1.4051 25. B(C 24,C 23) 1.3878 0.000036 -0.0000 1.3877 26. B(C 25,C 24) 1.3921 -0.000143 -0.0002 1.3920 27. B(C 26,C 25) 1.4041 -0.000243 0.0000 1.4041 28. B(C 26,C 21) 1.4011 -0.000086 0.0001 1.4013 29. B(C 27,C 26) 1.4422 -0.000055 0.0000 1.4422 30. B(N 28,C 27) 1.1541 -0.000012 0.0000 1.1541 31. B(C 29,C 25) 1.4415 0.000029 0.0000 1.4415 32. B(C 29,H 17) 3.2091 0.000093 0.0084 3.2175 33. B(N 30,C 29) 1.1546 0.000007 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 -0.000096 -0.0002 1.4399 35. B(N 32,H 15) 3.0508 -0.000090 0.0476 3.0984 36. B(N 32,C 31) 1.1546 -0.000124 -0.0001 1.1545 37. B(C 33,C 22) 1.4422 0.000099 0.0001 1.4423 38. B(C 35,O 34) 1.1961 -0.000115 -0.0002 1.1959 39. B(C 35,C 21) 1.5198 -0.000086 0.0008 1.5207 40. B(N 36,C 33) 1.1550 -0.000184 -0.0000 1.1550 41. B(H 37,C 24) 1.0869 0.000017 0.0000 1.0869 42. B(H 38,C 0) 2.7391 -0.001116 0.0306 2.7696 43. B(H 38,C 6) 2.9926 -0.000848 -0.0934 2.8992 44. B(H 38,H 10) 2.3244 0.000160 0.0472 2.3717 45. B(H 38,H 20) 2.5890 -0.000473 -0.1177 2.4713 46. B(O 39,H 20) 2.8452 0.000728 -0.1177 2.7276 47. B(O 39,H 38) 0.9723 0.001610 0.0018 0.9741 48. B(O 39,C 35) 1.3394 -0.000067 0.0005 1.3399 49. A(C 1,C 0,H 38) 124.99 -0.000223 2.55 127.54 50. A(C 5,C 0,H 10) 120.77 0.000367 0.13 120.89 51. A(C 5,C 0,H 38) 89.45 0.000033 -2.73 86.72 52. A(C 1,C 0,H 10) 118.07 -0.000391 -0.07 118.00 53. A(H 10,C 0,H 38) 56.55 0.000319 0.96 57.51 54. A(C 1,C 0,C 5) 121.15 0.000024 -0.06 121.09 55. A(C 0,C 1,C 2) 119.73 0.000106 0.06 119.79 56. A(C 0,C 1,C 11) 117.57 -0.000297 0.24 117.81 57. A(C 2,C 1,C 11) 122.59 0.000189 -0.32 122.27 58. A(C 3,C 2,H 15) 119.61 0.000003 0.14 119.75 59. A(C 1,C 2,C 3) 120.24 -0.000110 -0.02 120.22 60. A(C 1,C 2,H 15) 120.13 0.000107 -0.13 120.01 61. A(C 2,C 3,C 4) 120.96 -0.000110 -0.03 120.93 62. A(C 4,C 3,H 16) 118.92 0.000052 0.01 118.93 63. A(C 2,C 3,H 16) 120.12 0.000057 0.02 120.14 64. A(C 5,C 4,C 9) 118.99 0.000076 -0.02 118.97 65. A(C 3,C 4,C 9) 122.16 -0.000132 0.03 122.19 66. A(C 3,C 4,C 5) 118.85 0.000056 -0.01 118.84 67. A(C 0,C 5,C 4) 118.93 0.000034 0.09 119.03 68. A(C 0,C 5,C 6) 121.92 -0.000053 -0.15 121.77 69. A(C 4,C 5,C 6) 119.15 0.000020 0.05 119.20 70. A(C 5,C 6,H 20) 119.27 -0.000027 0.09 119.35 71. A(C 7,C 6,H 20) 120.20 -0.000160 -0.11 120.09 72. A(H 20,C 6,H 38) 58.16 0.000116 -1.64 56.52 73. A(C 7,C 6,H 38) 135.01 -0.000141 -1.12 133.89 74. A(C 5,C 6,H 38) 79.54 -0.000061 2.10 81.64 75. A(C 5,C 6,C 7) 120.53 0.000188 0.03 120.55 76. A(C 6,C 7,H 19) 120.16 -0.000017 -0.00 120.16 77. A(C 6,C 7,C 8) 120.36 -0.000022 -0.02 120.34 78. A(C 8,C 7,H 19) 119.48 0.000040 0.02 119.50 79. A(C 9,C 8,H 18) 120.13 0.000074 0.02 120.15 80. A(C 7,C 8,C 9) 120.36 -0.000160 -0.02 120.35 81. A(C 7,C 8,H 18) 119.50 0.000085 -0.00 119.50 82. A(C 4,C 9,C 8) 120.59 -0.000101 -0.01 120.59 83. A(C 4,C 9,H 17) 119.06 0.000030 -0.03 119.03 84. A(C 8,C 9,H 17) 120.34 0.000071 0.04 120.38 85. A(C 0,H 10,H 38) 100.52 0.000222 -0.61 99.91 86. A(C 1,C 11,O 13) 117.02 0.000204 -0.14 116.87 87. A(C 1,C 11,O 12) 121.96 -0.000039 0.06 122.01 88. A(O 12,C 11,O 13) 121.03 -0.000165 0.08 121.11 89. A(C 11,O 13,H 14) 112.28 0.000078 -0.03 112.25 90. A(H 38,H 20,O 39) 19.90 0.000259 0.71 20.61 91. A(C 6,H 20,O 39) 106.96 0.000025 1.26 108.22 92. A(C 6,H 20,H 38) 100.91 -0.000099 1.05 101.96 93. A(C 26,C 21,C 35) 118.12 -0.000937 -0.13 118.00 94. A(C 22,C 21,C 35) 122.84 0.000892 0.21 123.05 95. A(C 22,C 21,C 26) 118.95 0.000047 -0.07 118.89 96. A(C 23,C 22,C 33) 118.13 0.000121 -0.10 118.03 97. A(C 21,C 22,C 33) 121.48 0.000195 0.10 121.58 98. A(C 21,C 22,C 23) 120.39 -0.000316 0.00 120.40 99. A(C 24,C 23,C 31) 119.97 -0.000385 -0.07 119.90 100. A(C 22,C 23,C 31) 119.50 0.000279 0.03 119.53 101. A(C 22,C 23,C 24) 120.46 0.000107 0.04 120.50 102. A(C 25,C 24,H 37) 120.20 -0.000031 0.02 120.22 103. A(C 23,C 24,H 37) 120.36 -0.000003 0.02 120.38 104. A(C 23,C 24,C 25) 119.44 0.000034 -0.04 119.40 105. A(C 26,C 25,C 29) 120.63 0.000004 -0.02 120.61 106. A(C 24,C 25,C 29) 118.79 0.000081 0.02 118.80 107. A(C 24,C 25,C 26) 120.58 -0.000085 0.00 120.58 108. A(C 25,C 26,C 27) 118.01 0.000027 -0.08 117.93 109. A(C 21,C 26,C 27) 121.80 -0.000243 0.02 121.82 110. A(C 21,C 26,C 25) 120.17 0.000213 0.05 120.22 111. L(C 26,C 27,N 28,C 21, 2) 174.78 -0.000014 0.64 175.42 112. L(C 26,C 27,N 28,C 21, 1) 184.48 -0.000141 0.17 184.65 113. L(C 25,C 29,N 30,C 24, 2) 182.15 0.000023 0.06 182.21 114. L(C 25,C 29,N 30,C 24, 1) 178.30 0.000021 -0.00 178.29 115. L(C 23,C 31,N 32,C 24, 2) 172.00 0.000053 0.32 172.32 116. L(C 23,C 31,N 32,C 24, 1) 180.77 -0.000246 -0.03 180.74 117. L(C 22,C 33,N 36,C 21, 2) 182.60 0.000076 0.28 182.88 118. L(C 22,C 33,N 36,C 21, 1) 181.30 0.000089 0.08 181.38 119. A(O 34,C 35,O 39) 121.99 -0.000013 0.01 122.00 120. A(C 21,C 35,O 39) 117.54 0.000190 0.01 117.55 121. A(C 21,C 35,O 34) 120.47 -0.000181 -0.02 120.45 122. A(C 0,H 38,C 6) 51.11 -0.000132 0.79 51.90 123. A(C 0,H 38,H 10) 22.93 -0.000541 -0.35 22.58 124. A(C 0,H 38,H 20) 61.24 -0.000198 0.91 62.15 125. A(C 0,H 38,O 39) 152.48 0.000233 0.45 152.93 126. A(C 6,H 38,H 10) 60.48 -0.000332 1.18 61.66 127. A(C 6,H 38,H 20) 20.94 -0.000018 0.59 21.52 128. A(C 6,H 38,O 39) 101.78 0.000325 0.01 101.78 129. A(H 10,H 38,H 20) 61.47 -0.000192 1.32 62.79 130. A(H 10,H 38,O 39) 154.21 0.000212 0.39 154.60 131. A(H 20,H 38,O 39) 95.10 0.000296 -0.21 94.88 132. A(H 20,O 39,H 38) 65.01 -0.000555 -0.50 64.51 133. A(H 20,O 39,C 35) 99.86 -0.000056 1.29 101.15 134. A(C 35,O 39,H 38) 112.91 0.000181 -0.34 112.57 135. D(C 2,C 1,C 0,C 5) 4.15 0.000018 -0.31 3.84 136. D(C 2,C 1,C 0,H 38) 118.32 -0.000123 -2.12 116.20 137. D(C 11,C 1,C 0,H 10) 1.74 -0.000033 -0.81 0.94 138. D(C 2,C 1,C 0,H 10) -174.59 0.000005 -0.25 -174.84 139. D(C 11,C 1,C 0,C 5) -179.52 -0.000019 -0.87 -180.39 140. D(C 3,C 2,C 1,C 0) -2.55 -0.000025 0.58 -1.97 141. D(H 15,C 2,C 1,C 0) 175.75 -0.000038 0.33 176.08 142. D(H 15,C 2,C 1,C 11) -0.40 0.000020 0.91 0.51 143. D(C 3,C 2,C 1,C 11) -178.69 0.000033 1.16 -177.53 144. D(C 4,C 3,C 2,H 15) -179.16 0.000037 0.05 -179.11 145. D(H 16,C 3,C 2,C 1) 178.45 0.000001 -0.36 178.10 146. D(H 16,C 3,C 2,H 15) 0.15 0.000011 -0.11 0.05 147. D(C 4,C 3,C 2,C 1) -0.86 0.000027 -0.20 -1.06 148. D(C 5,C 4,C 3,C 2) 2.63 -0.000013 -0.45 2.18 149. D(C 5,C 4,C 3,H 16) -176.69 0.000013 -0.29 -176.98 150. D(C 9,C 4,C 3,C 2) -177.74 0.000001 -0.55 -178.29 151. D(C 9,C 4,C 3,H 16) 2.94 0.000027 -0.39 2.55 152. D(C 6,C 5,C 0,H 10) -3.68 0.000059 -0.14 -3.81 153. D(C 0,C 5,C 4,C 9) 179.31 -0.000014 0.80 180.11 154. D(C 6,C 5,C 4,C 3) 179.00 -0.000056 0.45 179.44 155. D(C 6,C 5,C 4,C 9) -0.65 -0.000068 0.55 -0.10 156. D(C 0,C 5,C 4,C 3) -1.05 -0.000002 0.70 -0.35 157. D(C 4,C 5,C 0,H 38) -133.96 0.000246 -1.38 -135.34 158. D(C 4,C 5,C 0,H 10) 176.37 0.000003 -0.40 175.97 159. D(C 6,C 5,C 0,C 1) 177.62 0.000055 -0.07 177.55 160. D(C 4,C 5,C 0,C 1) -2.33 -0.000000 -0.33 -2.66 161. D(H 38,C 6,C 5,C 0) -42.02 -0.000214 -0.84 -42.86 162. D(H 20,C 6,C 5,C 0) 2.05 -0.000085 -1.16 0.88 163. D(H 20,C 6,C 5,C 4) -178.00 -0.000030 -0.90 -178.90 164. D(C 7,C 6,C 5,C 4) 1.38 -0.000013 -0.59 0.79 165. D(C 7,C 6,C 5,C 0) -178.58 -0.000069 -0.85 -179.42 166. D(H 19,C 7,C 6,H 20) -1.34 0.000020 0.49 -0.86 167. D(H 19,C 7,C 6,C 5) 179.29 0.000003 0.17 179.46 168. D(C 8,C 7,C 6,H 38) -107.83 0.000081 -2.40 -110.23 169. D(C 8,C 7,C 6,H 20) 178.50 0.000097 0.48 178.97 170. D(C 8,C 7,C 6,C 5) -0.87 0.000079 0.16 -0.71 171. D(H 18,C 8,C 7,H 19) -0.33 0.000016 0.16 -0.17 172. D(H 18,C 8,C 7,C 6) 179.83 -0.000059 0.16 180.00 173. D(C 9,C 8,C 7,H 19) 179.45 0.000012 0.31 179.77 174. D(C 9,C 8,C 7,C 6) -0.39 -0.000064 0.32 -0.06 175. D(H 17,C 9,C 8,H 18) 0.87 -0.000020 -0.05 0.82 176. D(C 4,C 9,C 8,H 18) -179.11 -0.000029 -0.20 -179.31 177. D(C 4,C 9,C 8,C 7) 1.12 -0.000025 -0.36 0.76 178. D(H 17,C 9,C 4,C 5) 179.44 0.000077 -0.23 179.21 179. D(H 17,C 9,C 4,C 3) -0.19 0.000063 -0.13 -0.32 180. D(H 17,C 9,C 8,C 7) -178.91 -0.000016 -0.21 -179.12 181. D(C 8,C 9,C 4,C 3) 179.78 0.000072 0.02 179.80 182. D(C 8,C 9,C 4,C 5) -0.59 0.000086 -0.08 -0.67 183. D(H 38,H 10,C 0,C 5) 66.01 -0.000010 -3.37 62.63 184. D(H 38,H 10,C 0,C 1) -115.25 -0.000002 -3.44 -118.69 185. D(O 12,C 11,C 1,C 2) 151.89 -0.000076 -4.37 147.52 186. D(O 12,C 11,C 1,C 0) -24.33 -0.000033 -3.81 -28.14 187. D(O 13,C 11,C 1,C 2) -27.58 -0.000003 -3.88 -31.46 188. D(O 13,C 11,C 1,C 0) 156.20 0.000040 -3.31 152.89 189. D(H 14,O 13,C 11,O 12) 164.37 0.000007 -0.90 163.47 190. D(H 14,O 13,C 11,C 1) -16.16 -0.000064 -1.39 -17.54 191. D(O 39,H 20,C 6,C 5) -73.17 -0.000303 -2.25 -75.42 192. D(O 39,H 20,C 6,C 7) 107.45 -0.000322 -2.56 104.89 193. D(O 39,H 20,C 6,H 38) -19.55 -0.000237 -0.80 -20.35 194. D(H 38,H 20,C 6,C 7) 127.00 -0.000085 -1.76 125.24 195. D(H 38,H 20,C 6,C 5) -53.62 -0.000066 -1.45 -55.07 196. D(C 23,C 22,C 21,C 35) 176.99 -0.000091 0.60 177.60 197. D(C 23,C 22,C 21,C 26) 0.35 -0.000098 0.14 0.49 198. D(C 33,C 22,C 21,C 35) -2.85 -0.000085 0.46 -2.39 199. D(C 33,C 22,C 21,C 26) -179.50 -0.000092 0.00 -179.50 200. D(C 31,C 23,C 22,C 33) -3.31 0.000094 0.31 -2.99 201. D(C 31,C 23,C 22,C 21) 176.84 0.000099 0.18 177.02 202. D(C 24,C 23,C 22,C 33) 179.69 0.000101 0.24 179.93 203. D(C 24,C 23,C 22,C 21) -0.17 0.000106 0.11 -0.06 204. D(H 37,C 24,C 23,C 31) 2.43 -0.000062 -0.22 2.20 205. D(H 37,C 24,C 23,C 22) 179.42 -0.000049 -0.15 179.27 206. D(C 25,C 24,C 23,C 31) -176.41 -0.000032 -0.29 -176.70 207. D(C 25,C 24,C 23,C 22) 0.58 -0.000019 -0.21 0.36 208. D(C 29,C 25,C 24,H 37) -1.01 -0.000066 -0.09 -1.10 209. D(C 29,C 25,C 24,C 23) 177.84 -0.000096 -0.03 177.81 210. D(C 26,C 25,C 24,H 37) 179.98 -0.000043 0.00 179.98 211. D(C 26,C 25,C 24,C 23) -1.18 -0.000073 0.07 -1.11 212. D(C 27,C 26,C 25,C 29) 0.44 0.000008 0.18 0.62 213. D(C 27,C 26,C 25,C 24) 179.44 -0.000015 0.09 179.53 214. D(C 21,C 26,C 25,C 29) -177.62 0.000107 0.28 -177.34 215. D(C 21,C 26,C 25,C 24) 1.37 0.000084 0.19 1.56 216. D(C 27,C 26,C 21,C 35) 4.26 0.000032 -0.63 3.63 217. D(C 27,C 26,C 21,C 22) -178.93 0.000098 -0.18 -179.12 218. D(C 25,C 26,C 21,C 35) -177.75 -0.000065 -0.73 -178.48 219. D(C 25,C 26,C 21,C 22) -0.94 0.000001 -0.29 -1.23 220. D(O 39,C 35,C 21,C 26) -139.37 0.000497 -0.01 -139.38 221. D(O 39,C 35,C 21,C 22) 43.95 0.000459 -0.47 43.49 222. D(O 34,C 35,C 21,C 26) 40.04 0.000093 0.02 40.07 223. D(O 34,C 35,C 21,C 22) -136.63 0.000056 -0.43 -137.07 224. D(C 0,H 38,H 20,O 39) 165.17 0.000288 0.76 165.93 225. D(C 6,H 38,H 20,O 39) 109.90 0.000153 0.27 110.17 226. D(H 10,H 38,H 20,O 39) -168.65 -0.000283 0.07 -168.59 227. D(H 10,H 38,H 20,C 6) 81.45 -0.000435 -0.20 81.24 228. D(C 6,H 38,H 10,C 0) -59.12 -0.000040 0.95 -58.17 229. D(H 20,H 38,H 10,C 0) -83.08 -0.000074 0.57 -82.51 230. D(O 39,H 38,H 10,C 0) -109.85 0.000428 -5.26 -115.12 231. D(H 10,H 38,C 6,C 5) 47.62 -0.000399 -1.10 46.52 232. D(H 20,H 38,C 6,C 7) -102.50 0.000075 1.21 -101.28 233. D(H 20,H 38,C 6,C 5) 134.42 -0.000077 -0.62 133.80 234. D(O 39,H 38,C 6,H 20) 73.08 -0.000046 -0.04 73.04 235. D(O 39,H 38,C 6,C 7) -29.42 0.000029 1.18 -28.24 236. D(H 10,H 38,C 6,C 7) 170.70 -0.000247 0.74 171.44 237. D(O 39,H 38,C 6,C 5) -152.50 -0.000123 -0.66 -153.16 238. D(H 10,H 38,C 0,C 1) 103.06 -0.000223 -0.90 102.16 239. D(H 20,H 38,C 0,H 10) 84.20 0.000132 1.38 85.59 240. D(O 39,H 38,H 20,C 6) -109.90 -0.000153 -0.27 -110.17 241. D(H 20,H 38,C 0,C 5) -44.07 -0.000151 -0.55 -44.63 242. D(H 20,H 38,C 0,C 1) -172.74 -0.000091 0.49 -172.25 243. D(O 39,H 38,C 0,H 10) 117.69 -0.000310 4.42 122.11 244. D(C 0,H 38,H 20,C 6) 55.27 0.000136 0.49 55.76 245. D(O 39,H 38,C 0,C 5) -10.58 -0.000593 2.48 -8.11 246. D(O 39,H 38,C 0,C 1) -139.25 -0.000533 3.52 -135.73 247. D(H 20,O 39,H 38,C 6) -20.07 0.000012 -0.76 -20.83 248. D(H 20,O 39,H 38,H 10) 23.41 -0.000465 5.93 29.34 249. D(C 35,O 39,H 38,C 6) 70.39 -0.000370 0.96 71.34 250. D(C 35,O 39,H 38,H 10) 113.87 -0.000847 7.64 121.51 251. D(C 35,O 39,H 38,H 20) 90.46 -0.000382 1.71 92.17 252. D(H 20,O 39,C 35,O 34) -110.80 -0.000257 -0.61 -111.41 253. D(H 20,O 39,C 35,C 21) 68.61 -0.000668 -0.58 68.03 254. D(H 38,O 39,C 35,O 34) -177.71 0.000365 -0.44 -178.15 255. D(H 38,O 39,C 35,C 21) 1.69 -0.000046 -0.41 1.28 256. D(C 35,O 39,H 38,C 0) 61.41 0.000035 -1.73 59.68 257. D(H 38,O 39,H 20,C 6) 74.85 -0.000106 0.32 75.17 258. D(C 35,O 39,H 20,H 38) -110.79 -0.000219 1.50 -109.29 259. D(C 35,O 39,H 20,C 6) -35.94 -0.000325 1.82 -34.12 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.192 %) Internal coordinates : 0.000 s ( 0.359 %) B/P matrices and projection : 0.015 s (46.996 %) Hessian update/contruction : 0.002 s ( 5.402 %) Making the step : 0.013 s (40.706 %) Converting the step to Cartesian: 0.001 s ( 2.455 %) Storing new data : 0.000 s ( 0.161 %) Checking convergence : 0.000 s ( 0.231 %) Final printing : 0.001 s ( 3.495 %) Total time : 0.033 s Time for energy+gradient : 66.733 s Time for complete geometry iter : 67.123 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.175209 1.455610 2.007955 C -2.375264 0.785636 1.963918 C -2.389438 -0.633369 1.927555 C -1.212497 -1.334981 1.893294 C 0.040176 -0.663467 1.871689 C 0.060055 0.757083 1.935304 C 1.318198 1.430228 1.924003 C 2.487771 0.722873 1.836968 C 2.465627 -0.694797 1.773117 C 1.274123 -1.370069 1.797731 H -1.195552 2.548656 2.126756 C -3.641032 1.601808 2.057123 O -3.679171 2.653664 2.635691 O -4.741807 1.086446 1.476908 H -4.527657 0.384543 0.839852 H -3.336887 -1.169831 1.959108 H -1.225650 -2.425025 1.895693 H 1.258130 -2.459457 1.761561 H 3.403847 -1.243242 1.704304 H 3.442826 1.245317 1.819130 H 1.341193 2.517931 1.987569 C 0.481378 1.233052 -1.271958 C -0.900569 1.014289 -1.234308 C -1.415826 -0.291842 -1.279153 C -0.562112 -1.382838 -1.359786 C 0.813862 -1.173190 -1.389686 C 1.339324 0.129018 -1.363771 C 2.773376 0.279864 -1.387874 N 3.927182 0.303470 -1.376075 C 1.689459 -2.317679 -1.424597 N 2.363934 -3.254773 -1.428717 C -2.837722 -0.496998 -1.179159 N -3.972811 -0.641829 -1.025645 C -1.836145 2.108972 -1.152522 O 2.007567 2.877524 -2.015105 C 1.096326 2.623820 -1.283386 N -2.605589 2.965444 -1.060568 H -0.962130 -2.393225 -1.381926 H -0.117062 3.168130 0.112158 O 0.586968 3.533859 -0.442122 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.220823 2.750704 3.794485 1 C 6.0000 0 12.011 -4.488598 1.484637 3.711268 2 C 6.0000 0 12.011 -4.515383 -1.196894 3.642551 3 C 6.0000 0 12.011 -2.291287 -2.522748 3.577806 4 C 6.0000 0 12.011 0.075921 -1.253771 3.536980 5 C 6.0000 0 12.011 0.113488 1.430680 3.657194 6 C 6.0000 0 12.011 2.491034 2.702739 3.635838 7 C 6.0000 0 12.011 4.701206 1.366031 3.471367 8 C 6.0000 0 12.011 4.659359 -1.312975 3.350706 9 C 6.0000 0 12.011 2.407744 -2.589055 3.397220 10 H 1.0000 0 1.008 -2.259265 4.816262 4.018987 11 C 6.0000 0 12.011 -6.880553 3.026978 3.887399 12 O 8.0000 0 15.999 -6.952625 5.014698 4.980734 13 O 8.0000 0 15.999 -8.960717 2.053085 2.790952 14 H 1.0000 0 1.008 -8.556033 0.726680 1.587090 15 H 1.0000 0 1.008 -6.305803 -2.210660 3.702178 16 H 1.0000 0 1.008 -2.316143 -4.582633 3.582341 17 H 1.0000 0 1.008 2.377521 -4.647700 3.328867 18 H 1.0000 0 1.008 6.432338 -2.349387 3.220668 19 H 1.0000 0 1.008 6.505999 2.353308 3.437658 20 H 1.0000 0 1.008 2.534487 4.758200 3.755961 21 C 6.0000 0 12.011 0.909673 2.330131 -2.403652 22 C 6.0000 0 12.011 -1.701829 1.916729 -2.332504 23 C 6.0000 0 12.011 -2.675524 -0.551502 -2.417250 24 C 6.0000 0 12.011 -1.062238 -2.613184 -2.569623 25 C 6.0000 0 12.011 1.537977 -2.217007 -2.626127 26 C 6.0000 0 12.011 2.530956 0.243809 -2.577154 27 C 6.0000 0 12.011 5.240920 0.528867 -2.622702 28 N 7.0000 0 14.007 7.421299 0.573476 -2.600404 29 C 6.0000 0 12.011 3.192615 -4.379779 -2.692098 30 N 7.0000 0 14.007 4.467187 -6.150629 -2.699885 31 C 6.0000 0 12.011 -5.362517 -0.939191 -2.228287 32 N 7.0000 0 14.007 -7.507526 -1.212881 -1.938188 33 C 6.0000 0 12.011 -3.469811 3.985380 -2.177951 34 O 8.0000 0 15.999 3.793753 5.437733 -3.807997 35 C 6.0000 0 12.011 2.071757 4.958302 -2.425247 36 N 7.0000 0 14.007 -4.923850 5.603877 -2.004182 37 H 1.0000 0 1.008 -1.818163 -4.522541 -2.611462 38 H 1.0000 0 1.008 -0.221215 5.986898 0.211948 39 O 8.0000 0 15.999 1.109208 6.678025 -0.835489 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375113091171 0.00000000 0.00000000 C 2 1 0 1.419541654014 119.77288018 0.00000000 C 3 2 1 1.370628277840 120.24932634 357.92291717 C 4 3 2 1.421473008415 121.01596228 358.98082546 C 1 2 3 1.420948677990 121.16519987 3.89876760 C 6 1 2 1.426946133535 122.34310386 177.39554988 C 7 6 1 1.369608172342 120.65015882 180.78481960 C 8 7 6 1.419279147373 120.35888809 359.22274754 C 9 8 7 1.369772988934 120.34365417 0.00000000 H 1 2 3 1.099671600679 118.13780744 185.41094377 C 2 1 3 1.508970343857 117.80995123 175.66384400 O 12 2 1 1.201081438168 122.01011815 331.91381727 O 12 2 1 1.346830980254 116.87244957 152.93869113 H 14 12 2 0.971786299023 112.25212687 342.45465329 H 3 2 1 1.089241995207 120.01761931 175.95840428 H 4 3 2 1.090126224273 120.09508629 178.15968886 H 10 9 8 1.090105896297 120.31954031 180.78637576 H 9 8 7 1.088937254073 119.50373874 180.00819077 H 8 7 6 1.088759538945 120.15178400 179.39788102 H 7 6 1 1.089801323991 119.27296945 0.90734481 C 6 1 2 3.269646224455 95.19879181 97.08278456 C 22 6 1 1.399661986017 79.84179156 321.47276899 C 23 22 6 1.404806085727 120.43759014 274.18605368 C 24 23 22 1.387660100169 120.47697962 0.07581507 C 25 24 23 1.392175055217 119.40049664 0.30103681 C 22 6 1 1.401210943352 91.63169290 202.39851256 C 27 22 6 1.442164736587 121.83844066 260.18683046 N 28 27 22 1.154108392621 174.92696801 158.47841102 C 26 25 24 1.441438359321 118.77233552 177.77730190 N 30 26 25 1.154589857698 177.95060067 325.38882113 C 24 23 22 1.440095472240 119.49734823 177.24750519 N 32 24 23 1.154543677712 176.22335790 288.64074047 C 23 22 6 1.442332266169 121.55698845 94.34719102 O 22 6 1 2.363431434039 119.53372353 102.71596400 C 35 22 6 1.195884175711 33.68966395 311.39197231 N 34 23 22 1.155008039230 178.06870931 223.17455847 H 25 24 23 1.086916938773 120.37253392 179.23733209 H 36 35 22 1.927725766918 149.61755926 176.98726863 O 39 36 35 0.967802188846 40.02211139 4.44626390 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598587145482 0.00000000 0.00000000 C 2 1 0 2.682544961781 119.77288018 0.00000000 C 3 2 1 2.590112076526 120.24932634 357.92291717 C 4 3 2 2.686194692666 121.01596228 358.98082546 C 1 2 3 2.685203851758 121.16519987 3.89876760 C 6 1 2 2.696537400240 122.34310386 177.39554988 C 7 6 1 2.588184356506 120.65015882 180.78481960 C 8 7 6 2.682048896121 120.35888809 359.22274754 C 9 8 7 2.588495814727 120.34365417 0.00000000 H 1 2 3 2.078078162534 118.13780744 185.41094377 C 2 1 3 2.851540694100 117.80995123 175.66384400 O 12 2 1 2.269714982673 122.01011815 331.91381727 O 12 2 1 2.545141701361 116.87244957 152.93869113 H 14 12 2 1.836409965850 112.25212687 342.45465329 H 3 2 1 2.058369064507 120.01761931 175.95840428 H 4 3 2 2.060040015282 120.09508629 178.15968886 H 10 9 8 2.060001600975 120.31954031 180.78637576 H 9 8 7 2.057793187221 119.50373874 180.00819077 H 8 7 6 2.057457354300 120.15178400 179.39788102 H 7 6 1 2.059426042727 119.27296945 0.90734481 C 6 1 2 6.178735919029 95.19879181 97.08278456 C 22 6 1 2.644977833633 79.84179156 321.47276899 C 23 22 6 2.654698773290 120.43759014 274.18605368 C 24 23 22 2.622297556288 120.47697962 0.07581507 C 25 24 23 2.630829584836 119.40049664 0.30103681 C 22 6 1 2.647904938789 91.63169290 202.39851256 C 27 22 6 2.725296392148 121.83844066 260.18683046 N 28 27 22 2.180948790915 174.92696801 158.47841102 C 26 25 24 2.723923738046 118.77233552 177.77730190 N 30 26 25 2.181858628052 177.95060067 325.38882113 C 24 23 22 2.721386049233 119.49734823 177.24750519 N 32 24 23 2.181771360525 176.22335790 288.64074047 C 23 22 6 2.725612977178 121.55698845 94.34719102 O 22 6 1 4.466238146635 119.53372353 102.71596400 C 35 22 6 2.259893579984 33.68966395 311.39197231 N 34 23 22 2.182648876622 178.06870931 223.17455847 H 25 24 23 2.053975344600 120.37253392 179.23733209 H 36 35 22 3.642873760779 149.61755926 176.98726863 O 39 36 35 1.828881088728 40.02211139 4.44626390 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18256 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48107 la=0 lb=0: 4887 shell pairs la=1 lb=0: 6572 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2486 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 336 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2839.930682022881 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.279e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209831 Total number of batches ... 3298 Average number of points per batch ... 63 Average number of grid points per atom ... 5246 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26493 Total number of batches ... 226 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59205 Total number of batches ... 484 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129878 Total number of batches ... 1038 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3038293291942864 0.00e+00 7.33e-04 7.21e-03 4.53e-02 0.700 4.1 2 -1364.3059774253965770 -2.15e-03 6.48e-04 6.81e-03 3.73e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3077460230847464 -1.77e-03 5.91e-04 6.68e-03 2.98e-02 0.700 1.9 4 -1364.3091351796333583 -1.39e-03 1.57e-03 1.81e-02 2.24e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3131337598365462 -4.00e-03 1.88e-04 1.57e-03 2.50e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -1364.3131663730059699 -3.26e-05 1.16e-04 7.06e-04 3.19e-04 4.1 7 -1364.3131752531612619 -8.88e-06 8.48e-05 5.56e-04 1.20e-04 3.2 8 -1364.3131769850519959 -1.73e-06 2.26e-05 2.37e-04 6.69e-05 3.0 9 -1364.3131770939749003 -1.09e-07 1.18e-05 9.49e-05 3.82e-05 2.7 10 -1364.3131771922594453 -9.83e-08 5.35e-06 5.05e-05 1.04e-05 2.6 11 -1364.3131771935045435 -1.25e-09 3.18e-06 2.95e-05 1.26e-05 3.2 12 -1364.3131772017554795 -8.25e-09 1.02e-06 6.51e-06 2.30e-06 2.5 13 -1364.3131772024130441 -6.58e-10 6.12e-07 5.98e-06 1.29e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.732 sec) Old exchange energy : -55.874083018 Eh New exchange energy : -55.874155509 Eh Exchange energy change after final integration : -0.000072491 Eh Total energy after final integration : -1364.313249693 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31324969330717 Eh -37124.85092 eV Components: Nuclear Repulsion : 2839.93068202288077 Eh 77278.44262 eV Electronic Energy : -4204.24385922475903 Eh -114403.29156 eV One Electron Energy: -7494.33653070083983 Eh -203931.26467 eV Two Electron Energy: 3290.09267147608080 Eh 89527.97311 eV Virial components: Potential Energy : -2721.71439781732442 Eh -74061.61398 eV Kinetic Energy : 1357.40114812401703 Eh 36936.76307 eV Virial Ratio : 2.00509215833421 DFT components: N(Alpha) : 100.999757617681 electrons N(Beta) : 100.999757617681 electrons N(Total) : 201.999515235362 electrons E(X) : -120.655866847759 Eh E(C) : -8.585026170945 Eh E(XC) : -129.240893018705 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.5756e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.9770e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.1222e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 2.5012e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.2879e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 4.4449e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 44 sec Finished LeanSCF after 45.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6195, 0.9547, 0.2440) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110862134 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424111827703 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.0 sec) done ( 14.7 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000134581 0.000668263 0.001301746 2 C : -0.000604406 0.000175309 0.001144206 3 C : -0.000527255 -0.000824813 0.001053415 4 C : -0.000457369 -0.001107203 0.001070548 5 C : 0.000059161 -0.000707284 0.001345063 6 C : 0.000197762 0.000394597 0.001452209 7 C : 0.000729851 0.000737059 0.001269137 8 C : 0.000989695 0.000304561 0.001029870 9 C : 0.000943715 -0.000397941 0.001032873 10 C : 0.000598806 -0.000935042 0.001149156 11 H : -0.000041032 0.000287891 0.000234268 12 C : -0.000854490 0.000474810 0.000562465 13 O : -0.000389117 0.000538410 0.000434184 14 O : -0.000895988 0.000119517 0.000193898 15 H : -0.000297612 0.000079855 0.000049765 16 H : -0.000174883 -0.000250347 0.000158164 17 H : -0.000112095 -0.000299580 0.000138097 18 H : 0.000107196 -0.000286741 0.000183955 19 H : 0.000234073 -0.000124572 0.000128725 20 H : 0.000226631 0.000117574 0.000124906 21 H : 0.000166984 0.000249348 0.000212308 22 C : 0.000188704 0.000625083 -0.001249979 23 C : -0.000454686 0.000329328 -0.001347447 24 C : -0.000557118 -0.000461204 -0.001327667 25 C : -0.000336459 -0.000914516 -0.001108726 26 C : 0.000102823 -0.000775407 -0.001133761 27 C : 0.000486429 -0.000120790 -0.001288122 28 C : 0.001187614 0.000077952 -0.000836564 29 N : 0.001221572 0.000083527 -0.000436356 30 C : 0.000347187 -0.001087142 -0.000641559 31 N : 0.000399789 -0.000953938 -0.000256394 32 C : -0.000935405 -0.000601243 -0.001008029 33 N : -0.001057181 -0.000600722 -0.000705866 34 C : -0.000702745 0.000984695 -0.000952638 35 O : 0.000346559 0.000768323 -0.000500701 36 C : 0.000392352 0.001120972 -0.000564362 37 N : -0.000654730 0.001047130 -0.000641712 38 H : -0.000105610 -0.000293365 -0.000149243 39 H : 0.000140371 0.000448949 -0.000114777 40 O : 0.000225489 0.001108697 -0.000005055 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0076283199 RMS gradient ... 0.0006963671 MAX gradient ... 0.0014522087 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001445982 -0.004760824 -0.000501051 2 C : -0.000365361 -0.000341383 -0.000066758 3 C : 0.000101513 0.000384109 0.000303427 4 C : 0.000017793 -0.000002749 -0.000017379 5 C : -0.000020388 -0.000205144 0.000020001 6 C : 0.000284231 -0.000179778 0.000020685 7 C : 0.001056844 -0.000055788 -0.000169058 8 C : 0.000076980 0.000048778 0.000019705 9 C : -0.000103972 0.000098362 0.000124935 10 C : 0.000169912 -0.000008206 0.000072830 11 H : -0.000359243 0.005263637 0.000600173 12 C : 0.000368186 0.000775936 0.000018751 13 O : -0.000235884 -0.000636843 0.000099325 14 O : -0.000195437 -0.000408312 -0.000090578 15 H : 0.000236545 0.000428425 -0.000301385 16 H : 0.000157346 -0.000123341 0.000085253 17 H : -0.000012813 -0.000002147 -0.000005565 18 H : -0.000015086 0.000021013 -0.000000002 19 H : 0.000013389 0.000009510 0.000010111 20 H : 0.000027226 -0.000040865 0.000010722 21 H : -0.000096793 0.000075292 -0.000834373 22 C : 0.000050410 -0.000063521 -0.000368248 23 C : 0.000109045 -0.000077649 0.000215996 24 C : -0.000000087 0.000012761 0.000087163 25 C : -0.000117526 -0.000003229 -0.000008097 26 C : 0.000096602 0.000005117 0.000032155 27 C : -0.000001571 -0.000012366 -0.000314728 28 C : -0.000055753 -0.000018248 0.000142900 29 N : 0.000073179 -0.000060597 -0.000139036 30 C : 0.000033315 -0.000044853 -0.000027069 31 N : 0.000018469 0.000009571 0.000024555 32 C : -0.000165405 0.000040660 -0.000012229 33 N : -0.000088981 0.000006215 -0.000014716 34 C : -0.000332685 0.000090985 -0.000241110 35 O : -0.000337418 -0.000054240 0.000146484 36 C : 0.000123551 -0.000043599 0.000522823 37 N : 0.000047207 -0.000206833 0.000167436 38 H : -0.000018743 -0.000031004 0.000014142 39 H : 0.001972449 -0.000135580 -0.000919124 40 O : -0.001065064 0.000246728 0.001290935 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : -0.0000342769 0.0000774939 0.0000933312 Norm of the Cartesian gradient ... 0.0081446100 RMS gradient ... 0.0007434978 MAX gradient ... 0.0052636368 ------- TIMINGS ------- Total SCF gradient time .... 17.215 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.953 sec ( 5.5%) COSX gradient .... 14.651 sec ( 85.1%) XC gradient .... 1.438 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.9 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424111828 Eh Current gradient norm .... 0.008144610 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.920828708 Lowest eigenvalues of augmented Hessian: -0.000482002 0.000260619 0.000697655 0.001200899 0.001482291 Length of the computed step .... 0.423496020 The final length of the internal step .... 0.423496020 Converting the step to Cartesian space: Initial RMS(Int)= 0.0263147623 Transforming coordinates: Iter 0: RMS(Cart)= 0.0504159530 RMS(Int)= 0.5521439390 Iter 5: RMS(Cart)= 0.0000601605 RMS(Int)= 0.0000382713 Iter 10: RMS(Cart)= 0.0000019188 RMS(Int)= 0.0000012248 Iter 15: RMS(Cart)= 0.0000000612 RMS(Int)= 0.0000000392 done Storing new coordinates .... done The predicted energy change is .... -0.000284225 Previously predicted energy change .... -0.000126336 Actually observed energy change .... 0.000228134 Ratio of predicted to observed change .... 1.805769485 New trust radius .... 0.337500000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0002281340 0.0000050000 NO RMS gradient 0.0003455697 0.0001000000 NO MAX gradient 0.0034833836 0.0003000000 NO RMS step 0.0263147623 0.0020000000 NO MAX step 0.1833281133 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0970 Max(Angles) 2.23 Max(Dihed) 6.86 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3751 0.000032 -0.0001 1.3750 2. B(C 2,C 1) 1.4195 -0.000091 0.0002 1.4198 3. B(C 3,C 2) 1.3706 0.000043 -0.0004 1.3702 4. B(C 4,C 3) 1.4215 -0.000136 0.0002 1.4217 5. B(C 5,C 4) 1.4221 0.000035 0.0005 1.4226 6. B(C 5,C 0) 1.4209 0.000567 0.0034 1.4243 7. B(C 6,C 5) 1.4269 0.000582 0.0038 1.4307 8. B(C 7,C 6) 1.3696 0.000030 -0.0001 1.3695 9. B(C 8,C 7) 1.4193 -0.000131 -0.0005 1.4187 10. B(C 9,C 8) 1.3698 -0.000108 -0.0001 1.3697 11. B(C 9,C 4) 1.4239 0.000035 -0.0000 1.4238 12. B(H 10,C 0) 1.0997 0.003483 0.0111 1.1108 13. B(C 11,C 1) 1.5090 -0.000075 -0.0001 1.5089 14. B(O 12,C 11) 1.2011 -0.000502 0.0007 1.2018 15. B(O 13,C 11) 1.3468 0.000128 -0.0004 1.3464 16. B(H 14,O 13) 0.9718 -0.000060 -0.0003 0.9715 17. B(H 15,C 2) 1.0892 -0.000075 -0.0001 1.0892 18. B(H 16,C 3) 1.0901 0.000002 -0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000021 0.0000 1.0901 20. B(H 18,C 8) 1.0889 0.000006 -0.0000 1.0889 21. B(H 19,C 7) 1.0888 0.000004 -0.0000 1.0887 22. B(H 20,C 6) 1.0898 -0.000043 0.0020 1.0918 23. B(C 22,C 21) 1.3997 0.000419 -0.0001 1.3995 24. B(C 23,C 22) 1.4048 -0.000021 -0.0003 1.4045 25. B(C 24,C 23) 1.3877 -0.000019 -0.0001 1.3875 26. B(C 25,C 24) 1.3922 0.000177 0.0002 1.3923 27. B(C 26,C 25) 1.4045 0.000110 0.0002 1.4047 28. B(C 26,C 21) 1.4012 0.000172 -0.0001 1.4011 29. B(C 27,C 26) 1.4422 0.000012 0.0001 1.4422 30. B(N 28,C 27) 1.1541 0.000071 -0.0000 1.1541 31. B(C 29,C 25) 1.4414 0.000058 -0.0001 1.4413 32. B(C 29,H 17) 3.2183 0.000014 -0.0009 3.2174 33. B(N 30,C 29) 1.1546 0.000003 0.0000 1.1546 34. B(C 31,C 23) 1.4401 0.000247 0.0002 1.4403 35. B(N 32,H 15) 3.0971 -0.000029 -0.0253 3.0718 36. B(N 32,C 31) 1.1545 0.000086 0.0001 1.1546 37. B(C 33,C 22) 1.4423 0.000091 -0.0002 1.4421 38. B(C 35,O 34) 1.1959 -0.000358 0.0003 1.1962 39. B(C 35,C 21) 1.5207 0.000458 -0.0004 1.5203 40. B(N 36,C 33) 1.1550 -0.000172 0.0001 1.1551 41. B(H 37,C 24) 1.0869 0.000035 -0.0001 1.0868 42. B(H 38,C 0) 2.7652 0.000995 -0.0053 2.7599 43. B(H 38,C 6) 2.8919 0.000446 0.0848 2.9767 44. B(H 38,H 10) 2.3676 -0.000101 -0.0329 2.3347 45. B(H 38,H 20) 2.4630 0.000273 0.0921 2.5551 46. B(O 39,H 20) 2.7394 -0.000999 0.0970 2.8364 47. B(O 39,H 38) 0.9678 -0.001352 -0.0043 0.9635 48. B(O 39,C 35) 1.3399 -0.000050 0.0000 1.3399 49. A(C 1,C 0,H 38) 127.86 0.000045 -1.49 126.37 50. A(C 5,C 0,H 10) 120.68 -0.000393 -0.25 120.43 51. A(C 5,C 0,H 38) 86.37 -0.000153 2.23 88.60 52. A(C 1,C 0,H 10) 118.14 0.000234 0.17 118.31 53. A(H 10,C 0,H 38) 57.69 -0.000224 -1.37 56.32 54. A(C 1,C 0,C 5) 121.17 0.000163 0.08 121.25 55. A(C 0,C 1,C 2) 119.77 -0.000360 -0.05 119.72 56. A(C 0,C 1,C 11) 117.81 0.000470 -0.26 117.55 57. A(C 2,C 1,C 11) 122.27 -0.000103 0.33 122.59 58. A(C 3,C 2,H 15) 119.70 -0.000337 -0.08 119.62 59. A(C 1,C 2,C 3) 120.25 0.000290 0.02 120.27 60. A(C 1,C 2,H 15) 120.02 0.000046 0.06 120.08 61. A(C 2,C 3,C 4) 121.02 0.000093 0.06 121.08 62. A(C 4,C 3,H 16) 118.88 -0.000032 -0.04 118.85 63. A(C 2,C 3,H 16) 120.10 -0.000059 -0.02 120.07 64. A(C 5,C 4,C 9) 119.07 0.000055 0.04 119.11 65. A(C 3,C 4,C 9) 122.01 0.000070 -0.07 121.94 66. A(C 3,C 4,C 5) 118.92 -0.000124 0.03 118.95 67. A(C 0,C 5,C 4) 118.76 -0.000069 -0.17 118.60 68. A(C 0,C 5,C 6) 122.34 0.000175 0.29 122.63 69. A(C 4,C 5,C 6) 118.89 -0.000105 -0.12 118.77 70. A(C 5,C 6,H 20) 119.27 0.000099 -0.07 119.20 71. A(C 7,C 6,H 20) 120.08 0.000034 0.09 120.16 72. A(H 20,C 6,H 38) 56.44 -0.000075 0.71 57.15 73. A(C 7,C 6,H 38) 133.98 0.000104 0.96 134.94 74. A(C 5,C 6,H 38) 81.42 0.000059 -1.29 80.13 75. A(C 5,C 6,C 7) 120.65 -0.000133 -0.02 120.64 76. A(C 6,C 7,H 19) 120.15 0.000006 -0.01 120.14 77. A(C 6,C 7,C 8) 120.36 0.000087 0.02 120.38 78. A(C 8,C 7,H 19) 119.49 -0.000094 -0.01 119.48 79. A(C 9,C 8,H 18) 120.15 -0.000028 -0.03 120.12 80. A(C 7,C 8,C 9) 120.34 0.000085 0.03 120.38 81. A(C 7,C 8,H 18) 119.50 -0.000057 -0.00 119.50 82. A(C 4,C 9,C 8) 120.67 0.000012 0.04 120.71 83. A(C 4,C 9,H 17) 119.01 -0.000020 0.04 119.04 84. A(C 8,C 9,H 17) 120.32 0.000008 -0.07 120.25 85. A(C 0,H 10,H 38) 99.19 -0.000440 1.17 100.36 86. A(C 1,C 11,O 13) 116.87 -0.000496 0.19 117.06 87. A(C 1,C 11,O 12) 122.01 0.000412 -0.11 121.90 88. A(O 12,C 11,O 13) 121.11 0.000084 -0.08 121.02 89. A(C 11,O 13,H 14) 112.25 -0.000406 0.03 112.28 90. A(H 38,H 20,O 39) 20.57 -0.000189 -0.65 19.92 91. A(C 6,H 20,O 39) 108.22 0.000018 -0.30 107.91 92. A(C 6,H 20,H 38) 101.92 0.000126 -0.15 101.77 93. A(C 26,C 21,C 35) 118.20 0.000210 0.24 118.44 94. A(C 22,C 21,C 35) 122.85 0.000032 -0.28 122.56 95. A(C 22,C 21,C 26) 118.89 -0.000243 0.04 118.93 96. A(C 23,C 22,C 33) 118.01 -0.000596 0.08 118.08 97. A(C 21,C 22,C 33) 121.56 0.000409 -0.12 121.44 98. A(C 21,C 22,C 23) 120.44 0.000187 0.04 120.48 99. A(C 24,C 23,C 31) 119.97 0.000158 0.09 120.06 100. A(C 22,C 23,C 31) 119.50 -0.000127 -0.02 119.48 101. A(C 22,C 23,C 24) 120.48 -0.000028 -0.07 120.41 102. A(C 25,C 24,H 37) 120.22 0.000022 -0.02 120.20 103. A(C 23,C 24,H 37) 120.37 0.000007 -0.02 120.35 104. A(C 23,C 24,C 25) 119.40 -0.000029 0.05 119.45 105. A(C 26,C 25,C 29) 120.62 -0.000090 0.05 120.67 106. A(C 24,C 25,C 29) 118.77 0.000001 -0.06 118.71 107. A(C 24,C 25,C 26) 120.60 0.000089 0.01 120.61 108. A(C 25,C 26,C 27) 117.95 -0.000202 0.05 118.00 109. A(C 21,C 26,C 27) 121.84 0.000178 0.02 121.86 110. A(C 21,C 26,C 25) 120.18 0.000024 -0.07 120.11 111. L(C 26,C 27,N 28,C 21, 2) 175.42 0.000057 -0.42 175.00 112. L(C 26,C 27,N 28,C 21, 1) 184.65 0.000177 -0.02 184.63 113. L(C 25,C 29,N 30,C 24, 2) 182.21 0.000015 -0.57 181.64 114. L(C 25,C 29,N 30,C 24, 1) 178.29 0.000042 -0.07 178.23 115. L(C 23,C 31,N 32,C 24, 2) 172.39 0.000027 -0.29 172.09 116. L(C 23,C 31,N 32,C 24, 1) 180.82 0.000062 0.04 180.86 117. L(C 22,C 33,N 36,C 21, 2) 182.88 0.000094 -2.04 180.83 118. L(C 22,C 33,N 36,C 21, 1) 181.38 0.000204 -0.19 181.19 119. A(O 34,C 35,O 39) 121.99 -0.000114 -0.02 121.96 120. A(C 21,C 35,O 39) 117.56 0.000249 -0.04 117.52 121. A(C 21,C 35,O 34) 120.45 -0.000131 0.06 120.51 122. A(C 0,H 38,C 6) 52.28 0.000130 -0.77 51.51 123. A(C 0,H 38,H 10) 23.11 0.000665 0.20 23.31 124. A(C 0,H 38,H 20) 62.68 0.000179 -0.78 61.90 125. A(C 0,H 38,O 39) 154.83 -0.000352 -0.13 154.70 126. A(C 6,H 38,H 10) 62.34 0.000433 -1.00 61.34 127. A(C 6,H 38,H 20) 21.64 -0.000051 -0.56 21.08 128. A(C 6,H 38,O 39) 103.00 -0.000438 0.42 103.42 129. A(H 10,H 38,H 20) 63.43 0.000262 -0.92 62.51 130. A(H 10,H 38,O 39) 156.57 -0.000303 0.32 156.89 131. A(H 20,H 38,O 39) 96.04 -0.000397 0.56 96.59 132. A(H 20,O 39,H 38) 63.40 0.000586 0.09 63.48 133. A(H 20,O 39,C 35) 101.56 -0.000172 -1.46 100.10 134. A(C 35,O 39,H 38) 112.30 -0.000523 0.08 112.38 135. D(C 2,C 1,C 0,C 5) 3.90 0.000114 0.12 4.02 136. D(C 2,C 1,C 0,H 38) 116.01 0.000090 2.20 118.21 137. D(C 11,C 1,C 0,H 10) 1.07 0.000052 0.59 1.67 138. D(C 2,C 1,C 0,H 10) -174.59 -0.000041 0.17 -174.41 139. D(C 11,C 1,C 0,C 5) 179.56 0.000207 0.54 180.11 140. D(C 3,C 2,C 1,C 0) -2.08 -0.000006 -0.53 -2.61 141. D(H 15,C 2,C 1,C 0) 175.96 -0.000051 -0.37 175.59 142. D(H 15,C 2,C 1,C 11) 0.49 -0.000173 -0.80 -0.31 143. D(C 3,C 2,C 1,C 11) -177.54 -0.000127 -0.97 -178.51 144. D(C 4,C 3,C 2,H 15) -179.06 -0.000043 0.16 -178.90 145. D(H 16,C 3,C 2,C 1) 178.16 -0.000011 0.38 178.54 146. D(H 16,C 3,C 2,H 15) 0.12 0.000027 0.21 0.33 147. D(C 4,C 3,C 2,C 1) -1.02 -0.000081 0.33 -0.69 148. D(C 5,C 4,C 3,C 2) 2.26 0.000058 0.28 2.55 149. D(C 5,C 4,C 3,H 16) -176.92 -0.000011 0.23 -176.69 150. D(C 9,C 4,C 3,C 2) -178.18 0.000085 0.32 -177.86 151. D(C 9,C 4,C 3,H 16) 2.63 0.000016 0.27 2.90 152. D(C 6,C 5,C 0,H 10) -4.15 -0.000075 0.17 -3.98 153. D(C 0,C 5,C 4,C 9) 179.95 0.000022 -0.72 179.24 154. D(C 6,C 5,C 4,C 3) 179.52 0.000143 -0.42 179.10 155. D(C 6,C 5,C 4,C 9) -0.05 0.000117 -0.46 -0.51 156. D(C 0,C 5,C 4,C 3) -0.48 0.000048 -0.68 -1.15 157. D(C 4,C 5,C 0,H 38) -135.48 -0.000161 0.56 -134.92 158. D(C 4,C 5,C 0,H 10) 175.84 0.000024 0.43 176.28 159. D(C 6,C 5,C 0,C 1) 177.40 -0.000243 0.22 177.61 160. D(C 4,C 5,C 0,C 1) -2.61 -0.000144 0.48 -2.13 161. D(H 38,C 6,C 5,C 0) -42.59 0.000160 1.07 -41.52 162. D(H 20,C 6,C 5,C 0) 0.91 0.000033 0.86 1.77 163. D(H 20,C 6,C 5,C 4) -179.09 -0.000066 0.60 -178.49 164. D(C 7,C 6,C 5,C 4) 0.79 -0.000054 0.48 1.27 165. D(C 7,C 6,C 5,C 0) -179.22 0.000045 0.75 -178.47 166. D(H 19,C 7,C 6,H 20) -0.73 0.000023 -0.26 -0.99 167. D(H 19,C 7,C 6,C 5) 179.40 0.000011 -0.15 179.25 168. D(C 8,C 7,C 6,H 38) -110.10 -0.000086 1.21 -108.89 169. D(C 8,C 7,C 6,H 20) 179.10 -0.000037 -0.25 178.85 170. D(C 8,C 7,C 6,C 5) -0.78 -0.000049 -0.13 -0.91 171. D(H 18,C 8,C 7,H 19) -0.17 -0.000020 -0.13 -0.30 172. D(H 18,C 8,C 7,C 6) -179.99 0.000040 -0.15 -180.14 173. D(C 9,C 8,C 7,H 19) 179.83 0.000028 -0.23 179.61 174. D(C 9,C 8,C 7,C 6) 0.01 0.000088 -0.24 -0.24 175. D(H 17,C 9,C 8,H 18) 0.79 -0.000028 0.06 0.84 176. D(C 4,C 9,C 8,H 18) -179.26 0.000028 0.16 -179.10 177. D(C 4,C 9,C 8,C 7) 0.74 -0.000020 0.26 1.00 178. D(H 17,C 9,C 4,C 5) 179.24 -0.000026 0.20 179.45 179. D(H 17,C 9,C 4,C 3) -0.31 -0.000052 0.16 -0.15 180. D(H 17,C 9,C 8,C 7) -179.21 -0.000076 0.15 -179.06 181. D(C 8,C 9,C 4,C 3) 179.73 -0.000107 0.06 179.79 182. D(C 8,C 9,C 4,C 5) -0.71 -0.000081 0.10 -0.61 183. D(H 38,H 10,C 0,C 5) 62.47 -0.000060 2.35 64.82 184. D(H 38,H 10,C 0,C 1) -119.03 0.000103 2.30 -116.73 185. D(O 12,C 11,C 1,C 2) 147.46 -0.000599 4.98 152.44 186. D(O 12,C 11,C 1,C 0) -28.09 -0.000683 4.55 -23.53 187. D(O 13,C 11,C 1,C 2) -31.51 -0.000561 4.47 -27.04 188. D(O 13,C 11,C 1,C 0) 152.94 -0.000645 4.04 156.98 189. D(H 14,O 13,C 11,O 12) 163.47 -0.000432 0.39 163.86 190. D(H 14,O 13,C 11,C 1) -17.55 -0.000466 0.89 -16.65 191. D(O 39,H 20,C 6,C 5) -75.06 0.000271 1.88 -73.17 192. D(O 39,H 20,C 6,C 7) 105.06 0.000260 2.00 107.06 193. D(O 39,H 20,C 6,H 38) -20.30 0.000164 0.68 -19.62 194. D(H 38,H 20,C 6,C 7) 125.36 0.000096 1.32 126.68 195. D(H 38,H 20,C 6,C 5) -54.76 0.000107 1.20 -53.56 196. D(C 23,C 22,C 21,C 35) 177.45 0.000001 -0.18 177.27 197. D(C 23,C 22,C 21,C 26) 0.41 0.000024 -0.01 0.41 198. D(C 33,C 22,C 21,C 35) -2.39 -0.000025 0.15 -2.24 199. D(C 33,C 22,C 21,C 26) -179.43 -0.000002 0.33 -179.10 200. D(C 31,C 23,C 22,C 33) -2.91 0.000094 -0.41 -3.32 201. D(C 31,C 23,C 22,C 21) 177.25 0.000068 -0.09 177.16 202. D(C 24,C 23,C 22,C 33) 179.92 0.000039 -0.48 179.44 203. D(C 24,C 23,C 22,C 21) 0.08 0.000013 -0.15 -0.08 204. D(H 37,C 24,C 23,C 31) 2.08 -0.000052 0.11 2.19 205. D(H 37,C 24,C 23,C 22) 179.24 -0.000005 0.17 179.41 206. D(C 25,C 24,C 23,C 31) -176.86 -0.000072 0.06 -176.80 207. D(C 25,C 24,C 23,C 22) 0.30 -0.000024 0.12 0.42 208. D(C 29,C 25,C 24,H 37) -1.16 -0.000009 0.16 -1.00 209. D(C 29,C 25,C 24,C 23) 177.78 0.000010 0.21 177.99 210. D(C 26,C 25,C 24,H 37) 179.89 -0.000023 0.03 179.91 211. D(C 26,C 25,C 24,C 23) -1.17 -0.000004 0.07 -1.10 212. D(C 27,C 26,C 25,C 29) 0.66 0.000050 -0.26 0.40 213. D(C 27,C 26,C 25,C 24) 179.59 0.000066 -0.12 179.47 214. D(C 21,C 26,C 25,C 29) -177.26 0.000028 -0.37 -177.63 215. D(C 21,C 26,C 25,C 24) 1.68 0.000043 -0.24 1.44 216. D(C 27,C 26,C 21,C 35) 3.71 -0.000038 0.26 3.97 217. D(C 27,C 26,C 21,C 22) -179.11 -0.000065 0.08 -179.03 218. D(C 25,C 26,C 21,C 35) -178.45 -0.000023 0.38 -178.07 219. D(C 25,C 26,C 21,C 22) -1.27 -0.000050 0.20 -1.08 220. D(O 39,C 35,C 21,C 26) -139.08 -0.000516 -0.09 -139.17 221. D(O 39,C 35,C 21,C 22) 43.86 -0.000480 0.09 43.95 222. D(O 34,C 35,C 21,C 26) 40.36 -0.000027 -0.21 40.15 223. D(O 34,C 35,C 21,C 22) -136.70 0.000009 -0.03 -136.73 224. D(C 0,H 38,H 20,O 39) 165.87 -0.000311 -0.75 165.12 225. D(C 6,H 38,H 20,O 39) 110.29 -0.000149 0.01 110.30 226. D(H 10,H 38,H 20,O 39) -168.17 0.000384 -0.30 -168.47 227. D(H 10,H 38,H 20,C 6) 81.54 0.000534 -0.31 81.23 228. D(C 6,H 38,H 10,C 0) -57.89 0.000140 -0.44 -58.34 229. D(H 20,H 38,H 10,C 0) -82.21 0.000265 -0.02 -82.23 230. D(O 39,H 38,H 10,C 0) -113.06 -0.000437 4.91 -108.16 231. D(H 10,H 38,C 6,C 5) 46.66 0.000488 0.45 47.11 232. D(H 20,H 38,C 6,C 7) -101.28 0.000064 -0.42 -101.71 233. D(H 20,H 38,C 6,C 5) 133.90 0.000146 0.61 134.52 234. D(O 39,H 38,C 6,H 20) 73.19 -0.000013 -0.09 73.10 235. D(O 39,H 38,C 6,C 7) -28.09 0.000051 -0.51 -28.60 236. D(H 10,H 38,C 6,C 7) 171.48 0.000406 -0.59 170.89 237. D(O 39,H 38,C 6,C 5) -152.90 0.000132 0.52 -152.38 238. D(H 10,H 38,C 0,C 1) 102.43 0.000147 0.28 102.71 239. D(H 20,H 38,C 0,H 10) 85.86 0.000026 -0.61 85.25 240. D(O 39,H 38,H 20,C 6) -110.29 0.000149 -0.01 -110.30 241. D(H 20,H 38,C 0,C 5) -44.30 0.000277 0.87 -43.44 242. D(H 20,H 38,C 0,C 1) -171.71 0.000174 -0.33 -172.04 243. D(O 39,H 38,C 0,H 10) 120.68 0.000395 -2.60 118.08 244. D(C 0,H 38,H 20,C 6) 55.58 -0.000162 -0.76 54.82 245. D(O 39,H 38,C 0,C 5) -9.49 0.000646 -1.12 -10.61 246. D(O 39,H 38,C 0,C 1) -136.90 0.000542 -2.32 -139.22 247. D(H 20,O 39,H 38,C 6) -20.79 0.000066 0.70 -20.09 248. D(H 20,O 39,H 38,H 10) 27.46 0.000658 -4.93 22.53 249. D(C 35,O 39,H 38,C 6) 71.32 0.000346 -1.23 70.09 250. D(C 35,O 39,H 38,H 10) 119.57 0.000938 -6.86 112.71 251. D(C 35,O 39,H 38,H 20) 92.11 0.000280 -1.93 90.18 252. D(H 20,O 39,C 35,O 34) -111.57 0.000172 0.52 -111.05 253. D(H 20,O 39,C 35,C 21) 67.87 0.000668 0.39 68.26 254. D(H 38,O 39,C 35,O 34) -177.35 -0.000380 0.87 -176.48 255. D(H 38,O 39,C 35,C 21) 2.09 0.000117 0.75 2.83 256. D(C 35,O 39,H 38,C 0) 61.44 -0.000064 0.50 61.93 257. D(H 38,O 39,H 20,C 6) 75.05 0.000130 -0.27 74.78 258. D(C 35,O 39,H 20,H 38) -109.32 0.000482 -1.24 -110.56 259. D(C 35,O 39,H 20,C 6) -34.27 0.000612 -1.51 -35.78 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.247 %) Internal coordinates : 0.000 s ( 0.464 %) B/P matrices and projection : 0.015 s (57.809 %) Hessian update/contruction : 0.002 s ( 7.005 %) Making the step : 0.007 s (26.440 %) Converting the step to Cartesian: 0.001 s ( 3.168 %) Storing new data : 0.000 s ( 0.179 %) Checking convergence : 0.000 s ( 0.255 %) Final printing : 0.001 s ( 4.430 %) Total time : 0.026 s Time for energy+gradient : 68.445 s Time for complete geometry iter : 68.856 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.150573 1.449593 1.998166 C -2.358117 0.793282 1.949902 C -2.388168 -0.625980 1.923857 C -1.219156 -1.340546 1.894820 C 0.040774 -0.682385 1.874540 C 0.075194 0.737586 1.938591 C 1.337829 1.400001 1.939240 C 2.500835 0.681416 1.853036 C 2.465267 -0.735538 1.780039 C 1.267646 -1.400371 1.801029 H -1.156990 2.538275 2.107625 C -3.610946 1.631569 2.015816 O -3.616580 2.727579 2.508848 O -4.735118 1.094367 1.505442 H -4.551141 0.336043 0.926684 H -3.341226 -1.152371 1.956384 H -1.244034 -2.430335 1.899881 H 1.242397 -2.489490 1.761627 H 3.398340 -1.292453 1.709490 H 3.461038 1.194455 1.842611 H 1.369779 2.486904 2.015789 C 0.464266 1.249570 -1.271983 C -0.915580 1.018080 -1.237525 C -1.418384 -0.293108 -1.275056 C -0.553646 -1.375651 -1.351041 C 0.820280 -1.153300 -1.379800 C 1.333466 0.153705 -1.354604 C 2.766108 0.318594 -1.373425 N 3.919480 0.353605 -1.353405 C 1.705631 -2.290164 -1.415175 N 2.386813 -3.222344 -1.425722 C -2.838063 -0.511899 -1.171757 N -3.970889 -0.667693 -1.012188 C -1.859779 2.106023 -1.170660 O 1.979671 2.903938 -2.017193 C 1.063916 2.646450 -1.291957 N -2.633797 2.961303 -1.109338 H -0.943764 -2.389865 -1.370771 H -0.168979 3.193767 0.092164 O 0.537393 3.558016 -0.462947 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.174268 2.739334 3.775987 1 C 6.0000 0 12.011 -4.456195 1.499087 3.684781 2 C 6.0000 0 12.011 -4.512983 -1.182931 3.635563 3 C 6.0000 0 12.011 -2.303871 -2.533265 3.580690 4 C 6.0000 0 12.011 0.077051 -1.289521 3.542367 5 C 6.0000 0 12.011 0.142096 1.393836 3.663406 6 C 6.0000 0 12.011 2.528131 2.645618 3.664633 7 C 6.0000 0 12.011 4.725894 1.287690 3.501731 8 C 6.0000 0 12.011 4.658680 -1.389965 3.363786 9 C 6.0000 0 12.011 2.395503 -2.646318 3.403451 10 H 1.0000 0 1.008 -2.186394 4.796645 3.982834 11 C 6.0000 0 12.011 -6.823699 3.083218 3.809340 12 O 8.0000 0 15.999 -6.834347 5.154378 4.741036 13 O 8.0000 0 15.999 -8.948076 2.068053 2.844873 14 H 1.0000 0 1.008 -8.600411 0.635030 1.751178 15 H 1.0000 0 1.008 -6.314002 -2.177666 3.697030 16 H 1.0000 0 1.008 -2.350884 -4.592668 3.590254 17 H 1.0000 0 1.008 2.347790 -4.704454 3.328992 18 H 1.0000 0 1.008 6.421931 -2.442383 3.230467 19 H 1.0000 0 1.008 6.540413 2.257193 3.482029 20 H 1.0000 0 1.008 2.588508 4.699567 3.809289 21 C 6.0000 0 12.011 0.877336 2.361346 -2.403700 22 C 6.0000 0 12.011 -1.730196 1.923892 -2.338582 23 C 6.0000 0 12.011 -2.680357 -0.553894 -2.409506 24 C 6.0000 0 12.011 -1.046239 -2.599604 -2.553097 25 C 6.0000 0 12.011 1.550104 -2.179421 -2.607444 26 C 6.0000 0 12.011 2.519885 0.290460 -2.559831 27 C 6.0000 0 12.011 5.227187 0.602055 -2.595398 28 N 7.0000 0 14.007 7.406743 0.668217 -2.557564 29 C 6.0000 0 12.011 3.223175 -4.327782 -2.674293 30 N 7.0000 0 14.007 4.510423 -6.089348 -2.694224 31 C 6.0000 0 12.011 -5.363162 -0.967348 -2.214300 32 N 7.0000 0 14.007 -7.503894 -1.261757 -1.912759 33 C 6.0000 0 12.011 -3.514472 3.979808 -2.212227 34 O 8.0000 0 15.999 3.741037 5.487648 -3.811943 35 C 6.0000 0 12.011 2.010509 5.001066 -2.441444 36 N 7.0000 0 14.007 -4.977155 5.596051 -2.096344 37 H 1.0000 0 1.008 -1.783455 -4.516191 -2.590381 38 H 1.0000 0 1.008 -0.319323 6.035345 0.174165 39 O 8.0000 0 15.999 1.015525 6.723677 -0.874843 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375222019872 0.00000000 0.00000000 C 2 1 0 1.419819666764 119.75425556 0.00000000 C 3 2 1 1.370414700860 120.23531154 357.49133101 C 4 3 2 1.421622201937 120.99173294 359.26668404 C 1 2 3 1.418805146908 121.17372408 3.97300380 C 6 1 2 1.425847768255 122.13326964 177.73162527 C 7 6 1 1.369809440330 120.53753087 181.34691962 C 8 7 6 1.419278628838 120.37700544 359.14278249 C 9 8 7 1.369942207957 120.37291068 359.70690457 H 1 2 3 1.094189503358 118.24215949 185.37641007 C 2 1 3 1.508857037042 117.54215895 176.18438342 O 12 2 1 1.201811743662 121.90285713 336.41878701 O 12 2 1 1.346413474229 117.06720806 156.93542164 H 14 12 2 0.971525834221 112.28001186 343.34724298 H 3 2 1 1.089249905404 120.06894430 175.69729491 H 4 3 2 1.090084839435 120.11351067 178.47901522 H 10 9 8 1.090123610978 120.30128134 181.02043307 H 9 8 7 1.088924519607 119.50219227 179.85410215 H 8 7 6 1.088717580124 120.14605990 179.30041757 H 7 6 1 1.090063845875 119.28907190 1.74499914 C 6 1 2 3.274338250008 93.74760510 97.45088484 C 22 6 1 1.399554027583 80.37749186 320.47614726 C 23 22 6 1.404789580976 120.43796446 275.23747199 C 24 23 22 1.387603934741 120.43644171 359.79574869 C 25 24 23 1.392099051955 119.44412263 0.48059554 C 22 6 1 1.401162562640 90.52923020 201.19784937 C 27 22 6 1.442222988336 121.84154502 260.25156855 N 28 27 22 1.154076421057 174.86874928 156.64926007 C 26 25 24 1.441373224663 118.73437387 178.01832275 N 30 26 25 1.154591568060 178.03731565 333.86170690 C 24 23 22 1.440148872715 119.51928640 176.93699261 N 32 24 23 1.154569246799 176.05901728 287.63305961 C 23 22 6 1.442082654944 121.45870111 95.59094530 O 22 6 1 2.364048293592 119.64863472 102.21749369 C 35 22 6 1.196192577201 33.64419315 309.65719556 N 34 23 22 1.155148213635 178.74968791 197.95831086 H 25 24 23 1.086835327196 120.35296920 179.43523204 H 36 35 22 1.932711661239 149.49615315 176.78575213 O 39 36 35 0.969425749011 39.78134478 4.59550441 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598792990896 0.00000000 0.00000000 C 2 1 0 2.683070329739 119.75425556 0.00000000 C 3 2 1 2.589708474525 120.23531154 357.49133101 C 4 3 2 2.686476627562 120.99173294 359.26668404 C 1 2 3 2.681153165055 121.17372408 3.97300380 C 6 1 2 2.694461790666 122.13326964 177.73162527 C 7 6 1 2.588564697884 120.53753087 181.34691962 C 8 7 6 2.682047916231 120.37700544 359.14278249 C 9 8 7 2.588815592339 120.37291068 359.70690457 H 1 2 3 2.067718499957 118.24215949 185.37641007 C 2 1 3 2.851326575250 117.54215895 176.18438342 O 12 2 1 2.271095060052 121.90285713 336.41878701 O 12 2 1 2.544352729315 117.06720806 156.93542164 H 14 12 2 1.835917758707 112.28001186 343.34724298 H 3 2 1 2.058384012614 120.06894430 175.69729491 H 4 3 2 2.059961809273 120.11351067 178.47901522 H 10 9 8 2.060035076870 120.30128134 181.02043307 H 9 8 7 2.057769122569 119.50219227 179.85410215 H 8 7 6 2.057378063620 120.14605990 179.30041757 H 7 6 1 2.059922137193 119.28907190 1.74499914 C 6 1 2 6.187602562337 93.74760510 97.45088484 C 22 6 1 2.644773821759 80.37749186 320.47614726 C 23 22 6 2.654667583832 120.43796446 275.23747199 C 24 23 22 2.622191419012 120.43644171 359.79574869 C 25 24 23 2.630685959487 119.44412263 0.48059554 C 22 6 1 2.647813512493 90.52923020 201.19784937 C 27 22 6 2.725406472001 121.84154502 260.25156855 N 28 27 22 2.180888373415 174.86874928 156.64926007 C 26 25 24 2.723800651381 118.73437387 178.01832275 N 30 26 25 2.181861860168 178.03731565 333.86170690 C 24 23 22 2.721486961507 119.51928640 176.93699261 N 32 24 23 2.181819679098 176.05901728 287.63305961 C 23 22 6 2.725141280322 121.45870111 95.59094530 O 22 6 1 4.467403842252 119.64863472 102.21749369 C 35 22 6 2.260476374338 33.64419315 309.65719556 N 34 23 22 2.182913767858 178.74968791 197.95831086 H 25 24 23 2.053821121071 120.35296920 179.43523204 H 36 35 22 3.652295735578 149.49615315 176.78575213 O 39 36 35 1.831949172803 39.78134478 4.59550441 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18257 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48127 la=0 lb=0: 4890 shell pairs la=1 lb=0: 6570 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2480 shell pairs la=2 lb=1: 1743 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2841.037971293877 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.280e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209808 Total number of batches ... 3295 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26498 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59211 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129877 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3032606827273412 0.00e+00 7.19e-04 8.55e-03 5.59e-02 0.700 4.1 2 -1364.3055606556308703 -2.30e-03 6.47e-04 7.95e-03 4.59e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3074684690254799 -1.91e-03 6.03e-04 7.70e-03 3.66e-02 0.700 1.9 4 -1364.3089757796506092 -1.51e-03 1.62e-03 2.08e-02 2.75e-02 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3133647225222376 -4.39e-03 1.96e-04 1.82e-03 2.90e-03 2.1 *** Restarting incremental Fock matrix formation *** 6 -1364.3134065687918337 -4.18e-05 1.15e-04 8.66e-04 3.70e-04 4.1 7 -1364.3134162419455606 -9.67e-06 8.03e-05 6.07e-04 1.41e-04 3.2 8 -1364.3134181492696371 -1.91e-06 2.15e-05 1.85e-04 4.01e-05 2.9 9 -1364.3134181649029415 -1.56e-08 1.28e-05 1.05e-04 5.00e-05 2.7 10 -1364.3134183215042867 -1.57e-07 4.85e-06 5.10e-05 7.12e-06 2.6 11 -1364.3134183244701489 -2.97e-09 2.59e-06 2.80e-05 7.77e-06 3.0 12 -1364.3134183311240122 -6.65e-09 8.79e-07 6.88e-06 1.89e-06 2.6 13 -1364.3134183309066430 2.17e-10 6.84e-07 5.55e-06 9.69e-07 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.730 sec) Old exchange energy : -55.874530112 Eh New exchange energy : -55.874604220 Eh Exchange energy change after final integration : -0.000074109 Eh Total energy after final integration : -1364.313492440 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31349243958516 Eh -37124.85752 eV Components: Nuclear Repulsion : 2841.03797129387749 Eh 77308.57349 eV Electronic Energy : -4205.35138962469318 Eh -114433.42899 eV One Electron Energy: -7496.61515861124462 Eh -203993.26928 eV Two Electron Energy: 3291.26376898655144 Eh 89559.84029 eV Virial components: Potential Energy : -2721.72214868606216 Eh -74061.82490 eV Kinetic Energy : 1357.40865624647699 Eh 36936.96738 eV Virial Ratio : 2.00508677778157 DFT components: N(Alpha) : 100.999654129973 electrons N(Beta) : 100.999654129973 electrons N(Total) : 201.999308259947 electrons E(X) : -120.657289910944 Eh E(C) : -8.585047106938 Eh E(XC) : -129.242337017882 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1737e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.5477e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 6.8422e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 2.9038e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 9.6936e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 4.5211e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 44 sec Finished LeanSCF after 44.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6189, 0.9672, 0.2354) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110873682 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424366121951 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.7 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000131288 0.000669810 0.001312610 2 C : -0.000604281 0.000188849 0.001154732 3 C : -0.000535495 -0.000813274 0.001062880 4 C : -0.000464532 -0.001102774 0.001072621 5 C : 0.000052024 -0.000707912 0.001341119 6 C : 0.000203889 0.000396893 0.001450631 7 C : 0.000733383 0.000734956 0.001262741 8 C : 0.000981464 0.000299501 0.001020485 9 C : 0.000938555 -0.000408889 0.001029678 10 C : 0.000588782 -0.000944192 0.001141237 11 H : -0.000040217 0.000288373 0.000237800 12 C : -0.000856292 0.000495050 0.000572250 13 O : -0.000388601 0.000562432 0.000431134 14 O : -0.000891821 0.000110482 0.000212477 15 H : -0.000291970 0.000085919 0.000053280 16 H : -0.000177459 -0.000247301 0.000161335 17 H : -0.000113782 -0.000299273 0.000137668 18 H : 0.000103949 -0.000289469 0.000181439 19 H : 0.000233753 -0.000126280 0.000127072 20 H : 0.000224592 0.000115751 0.000124611 21 H : 0.000170073 0.000244963 0.000212712 22 C : 0.000192402 0.000627856 -0.001236185 23 C : -0.000447541 0.000321805 -0.001344185 24 C : -0.000554649 -0.000467920 -0.001331058 25 C : -0.000329738 -0.000916663 -0.001120096 26 C : 0.000110112 -0.000769022 -0.001146829 27 C : 0.000491492 -0.000104631 -0.001285209 28 C : 0.001187441 0.000099846 -0.000832260 29 N : 0.001222974 0.000101234 -0.000434737 30 C : 0.000357980 -0.001084904 -0.000659514 31 N : 0.000409968 -0.000953932 -0.000272258 32 C : -0.000937107 -0.000612866 -0.001006840 33 N : -0.001057299 -0.000614892 -0.000703606 34 C : -0.000701081 0.000967809 -0.000963765 35 O : 0.000342436 0.000766944 -0.000494175 36 C : 0.000385682 0.001117351 -0.000547598 37 N : -0.000661309 0.001018513 -0.000659169 38 H : -0.000104033 -0.000295316 -0.000152203 39 H : 0.000137179 0.000446632 -0.000113994 40 O : 0.000220365 0.001098544 0.000003167 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0076286079 RMS gradient ... 0.0006963934 MAX gradient ... 0.0014506312 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000509676 -0.001517139 -0.000189312 2 C : 0.000088219 -0.000143218 -0.000042752 3 C : -0.000000867 -0.000165668 0.000031176 4 C : -0.000025367 0.000093543 -0.000000870 5 C : -0.000032767 -0.000121971 -0.000019655 6 C : -0.000028044 0.000085443 0.000029616 7 C : 0.000139463 0.000061151 0.000076360 8 C : 0.000005337 -0.000136857 -0.000032404 9 C : -0.000099060 -0.000005579 0.000043587 10 C : 0.000060686 0.000093025 0.000002931 11 H : 0.000132900 0.001716644 0.000112833 12 C : -0.000048558 -0.000399508 0.000020634 13 O : 0.000085657 0.000301939 0.000055136 14 O : 0.000066791 0.000061657 -0.000039320 15 H : -0.000054341 -0.000133388 0.000042955 16 H : -0.000024067 0.000095246 0.000024543 17 H : -0.000004306 0.000007399 -0.000008723 18 H : 0.000027781 -0.000005056 0.000016499 19 H : -0.000010603 -0.000003210 -0.000003779 20 H : -0.000006842 -0.000006468 0.000006440 21 H : 0.000026374 0.000122091 -0.000171005 22 C : 0.000093031 -0.000061147 -0.000093504 23 C : -0.000064403 0.000026767 -0.000232432 24 C : -0.000000964 -0.000001110 0.000062785 25 C : 0.000067913 0.000015967 0.000023864 26 C : -0.000082712 -0.000046571 -0.000111854 27 C : -0.000029062 0.000010221 0.000009311 28 C : 0.000035716 0.000024540 0.000027305 29 N : -0.000011135 -0.000021980 -0.000033094 30 C : -0.000020667 0.000017846 0.000178490 31 N : -0.000015419 -0.000003805 -0.000118919 32 C : 0.000033483 -0.000053152 -0.000077263 33 N : -0.000020965 0.000089353 -0.000037245 34 C : 0.000119623 -0.000221219 0.000603996 35 O : 0.000197190 0.000039223 -0.000061147 36 C : -0.000174701 -0.000026669 0.000052985 37 N : -0.000091220 0.000158434 -0.000362003 38 H : 0.000006290 0.000021724 0.000003473 39 H : 0.000756914 -0.000391633 0.000180167 40 O : -0.000587621 0.000423138 0.000030194 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001328135 0.0000974076 0.0000498640 Norm of the Cartesian gradient ... 0.0028691334 RMS gradient ... 0.0002619148 MAX gradient ... 0.0017166439 ------- TIMINGS ------- Total SCF gradient time .... 17.226 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.7%) RI-J Coulomb gradient .... 0.947 sec ( 5.5%) COSX gradient .... 14.681 sec ( 85.2%) XC gradient .... 1.424 sec ( 8.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.8 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424366122 Eh Current gradient norm .... 0.002869133 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.338 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.955799710 Lowest eigenvalues of augmented Hessian: -0.000128694 0.000262526 0.000679675 0.001214128 0.001636077 Length of the computed step .... 0.307615243 The final length of the internal step .... 0.307615243 Converting the step to Cartesian space: Initial RMS(Int)= 0.0191142812 Transforming coordinates: Iter 0: RMS(Cart)= 0.0186440757 RMS(Int)= 0.0180403726 Iter 5: RMS(Cart)= 0.0000836970 RMS(Int)= 0.0000589454 Iter 10: RMS(Cart)= 0.0000025684 RMS(Int)= 0.0000018096 Iter 15: RMS(Cart)= 0.0000000787 RMS(Int)= 0.0000000555 done Storing new coordinates .... done The predicted energy change is .... -0.000070436 Previously predicted energy change .... -0.000284225 Actually observed energy change .... -0.000254294 Ratio of predicted to observed change .... 0.894695019 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002542942 0.0000050000 NO RMS gradient 0.0001064133 0.0001000000 NO MAX gradient 0.0011194322 0.0003000000 NO RMS step 0.0191142812 0.0020000000 NO MAX step 0.1115050944 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0590 Max(Angles) 3.85 Max(Dihed) 5.46 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3752 0.000060 0.0002 1.3755 2. B(C 2,C 1) 1.4198 -0.000063 0.0001 1.4200 3. B(C 3,C 2) 1.3704 -0.000083 0.0003 1.3707 4. B(C 4,C 3) 1.4216 0.000012 -0.0000 1.4216 5. B(C 5,C 4) 1.4218 0.000103 -0.0008 1.4210 6. B(C 5,C 0) 1.4188 -0.000077 -0.0038 1.4150 7. B(C 6,C 5) 1.4258 0.000170 -0.0034 1.4225 8. B(C 7,C 6) 1.3698 0.000046 0.0001 1.3699 9. B(C 8,C 7) 1.4193 -0.000045 0.0006 1.4199 10. B(C 9,C 8) 1.3699 -0.000118 0.0004 1.3703 11. B(C 9,C 4) 1.4234 -0.000038 -0.0001 1.4233 12. B(H 10,C 0) 1.0942 0.001119 -0.0140 1.0802 13. B(C 11,C 1) 1.5089 -0.000130 0.0002 1.5091 14. B(O 12,C 11) 1.2018 0.000298 -0.0004 1.2015 15. B(O 13,C 11) 1.3464 0.000017 0.0001 1.3465 16. B(H 14,O 13) 0.9715 0.000068 -0.0002 0.9713 17. B(H 15,C 2) 1.0892 -0.000017 0.0001 1.0894 18. B(H 16,C 3) 1.0901 -0.000008 0.0000 1.0901 19. B(H 17,C 9) 1.0901 0.000004 -0.0000 1.0901 20. B(H 18,C 8) 1.0889 -0.000008 0.0000 1.0889 21. B(H 19,C 7) 1.0887 -0.000009 0.0000 1.0887 22. B(H 20,C 6) 1.0901 0.000111 -0.0012 1.0889 23. B(C 22,C 21) 1.3996 -0.000010 -0.0000 1.3995 24. B(C 23,C 22) 1.4048 -0.000090 0.0002 1.4050 25. B(C 24,C 23) 1.3876 -0.000044 0.0001 1.3877 26. B(C 25,C 24) 1.3921 -0.000064 -0.0001 1.3920 27. B(C 26,C 25) 1.4044 0.000073 -0.0002 1.4041 28. B(C 26,C 21) 1.4012 0.000008 0.0002 1.4014 29. B(C 27,C 26) 1.4422 0.000026 0.0000 1.4422 30. B(N 28,C 27) 1.1541 -0.000012 0.0000 1.1541 31. B(C 29,C 25) 1.4414 -0.000032 0.0001 1.4415 32. B(C 29,H 17) 3.2166 -0.000016 -0.0190 3.1976 33. B(N 30,C 29) 1.1546 -0.000004 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 -0.000039 -0.0001 1.4401 35. B(N 32,H 15) 3.0731 0.000102 -0.0185 3.0546 36. B(N 32,C 31) 1.1546 -0.000001 -0.0000 1.1545 37. B(C 33,C 22) 1.4421 -0.000055 0.0001 1.4422 38. B(C 35,O 34) 1.1962 0.000197 -0.0001 1.1961 39. B(C 35,C 21) 1.5203 0.000042 -0.0002 1.5200 40. B(N 36,C 33) 1.1551 0.000159 -0.0001 1.1551 41. B(H 37,C 24) 1.0868 -0.000022 0.0001 1.0869 42. B(H 38,C 0) 2.7638 0.000397 0.0310 2.7948 43. B(H 38,C 6) 2.9832 0.000099 0.0486 3.0318 44. B(H 38,H 10) 2.3384 -0.000137 0.0362 2.3746 45. B(H 38,H 20) 2.5628 -0.000015 0.0590 2.6218 46. B(O 39,H 20) 2.8256 -0.000125 0.0223 2.8479 47. B(O 39,H 38) 0.9694 -0.000118 0.0040 0.9734 48. B(O 39,C 35) 1.3399 0.000115 -0.0007 1.3393 49. A(C 1,C 0,H 38) 126.07 0.000137 -1.21 124.86 50. A(C 5,C 0,H 10) 120.57 -0.000142 0.18 120.75 51. A(C 5,C 0,H 38) 88.91 -0.000010 0.67 89.57 52. A(C 1,C 0,H 10) 118.24 0.000175 -0.12 118.12 53. A(H 10,C 0,H 38) 56.16 -0.000143 0.28 56.45 54. A(C 1,C 0,C 5) 121.17 -0.000034 -0.05 121.12 55. A(C 0,C 1,C 2) 119.75 0.000101 -0.02 119.74 56. A(C 0,C 1,C 11) 117.54 0.000023 -0.02 117.52 57. A(C 2,C 1,C 11) 122.59 -0.000124 0.06 122.65 58. A(C 3,C 2,H 15) 119.67 0.000150 -0.07 119.60 59. A(C 1,C 2,C 3) 120.24 -0.000057 -0.00 120.24 60. A(C 1,C 2,H 15) 120.07 -0.000092 0.07 120.14 61. A(C 2,C 3,C 4) 120.99 0.000012 -0.06 120.93 62. A(C 4,C 3,H 16) 118.89 -0.000001 0.04 118.93 63. A(C 2,C 3,H 16) 120.11 -0.000011 0.02 120.14 64. A(C 5,C 4,C 9) 119.03 -0.000036 -0.07 118.96 65. A(C 3,C 4,C 9) 122.08 -0.000005 0.14 122.22 66. A(C 3,C 4,C 5) 118.89 0.000040 -0.07 118.82 67. A(C 0,C 5,C 4) 118.83 -0.000060 0.20 119.02 68. A(C 0,C 5,C 6) 122.13 0.000044 -0.41 121.73 69. A(C 4,C 5,C 6) 119.04 0.000017 0.21 119.25 70. A(C 5,C 6,H 20) 119.29 0.000049 -0.07 119.22 71. A(C 7,C 6,H 20) 120.17 0.000057 0.13 120.31 72. A(H 20,C 6,H 38) 57.23 -0.000042 0.73 57.96 73. A(C 7,C 6,H 38) 134.85 0.000046 -0.56 134.29 74. A(C 5,C 6,H 38) 80.32 0.000060 -0.04 80.28 75. A(C 5,C 6,C 7) 120.54 -0.000106 -0.06 120.47 76. A(C 6,C 7,H 19) 120.15 -0.000016 0.03 120.17 77. A(C 6,C 7,C 8) 120.38 0.000037 -0.02 120.35 78. A(C 8,C 7,H 19) 119.48 -0.000020 -0.00 119.47 79. A(C 9,C 8,H 18) 120.12 -0.000036 0.00 120.13 80. A(C 7,C 8,C 9) 120.37 0.000055 0.01 120.38 81. A(C 7,C 8,H 18) 119.50 -0.000019 -0.01 119.49 82. A(C 4,C 9,C 8) 120.63 0.000033 -0.07 120.57 83. A(C 4,C 9,H 17) 119.07 0.000008 0.02 119.09 84. A(C 8,C 9,H 17) 120.30 -0.000041 0.05 120.35 85. A(C 0,H 10,H 38) 100.97 -0.000058 0.34 101.30 86. A(C 1,C 11,O 13) 117.07 -0.000001 -0.01 117.06 87. A(C 1,C 11,O 12) 121.90 -0.000076 0.05 121.95 88. A(O 12,C 11,O 13) 121.03 0.000078 -0.03 120.99 89. A(C 11,O 13,H 14) 112.28 0.000112 0.00 112.28 90. A(H 38,H 20,O 39) 19.97 -0.000014 -0.09 19.88 91. A(C 6,H 20,O 39) 107.92 0.000032 -0.91 107.01 92. A(C 6,H 20,H 38) 101.81 0.000031 -0.35 101.46 93. A(C 26,C 21,C 35) 118.24 0.000258 -0.26 117.98 94. A(C 22,C 21,C 35) 122.76 -0.000232 0.27 123.03 95. A(C 22,C 21,C 26) 118.93 -0.000026 -0.02 118.91 96. A(C 23,C 22,C 33) 118.10 -0.000016 0.02 118.12 97. A(C 21,C 22,C 33) 121.46 -0.000040 -0.00 121.46 98. A(C 21,C 22,C 23) 120.44 0.000056 -0.01 120.42 99. A(C 24,C 23,C 31) 119.98 0.000100 -0.07 119.91 100. A(C 22,C 23,C 31) 119.52 -0.000093 0.04 119.56 101. A(C 22,C 23,C 24) 120.44 -0.000007 0.02 120.46 102. A(C 25,C 24,H 37) 120.19 0.000002 0.01 120.20 103. A(C 23,C 24,H 37) 120.35 -0.000000 0.01 120.36 104. A(C 23,C 24,C 25) 119.44 -0.000002 -0.02 119.43 105. A(C 26,C 25,C 29) 120.67 0.000024 -0.02 120.64 106. A(C 24,C 25,C 29) 118.73 -0.000055 0.03 118.76 107. A(C 24,C 25,C 26) 120.59 0.000031 -0.00 120.59 108. A(C 25,C 26,C 27) 117.98 -0.000004 -0.07 117.91 109. A(C 21,C 26,C 27) 121.84 0.000057 0.04 121.88 110. A(C 21,C 26,C 25) 120.15 -0.000052 0.03 120.18 111. L(C 26,C 27,N 28,C 21, 2) 175.00 0.000013 -0.55 174.45 112. L(C 26,C 27,N 28,C 21, 1) 184.63 0.000058 0.06 184.70 113. L(C 25,C 29,N 30,C 24, 2) 181.64 -0.000068 0.81 182.45 114. L(C 25,C 29,N 30,C 24, 1) 178.23 -0.000024 0.03 178.26 115. L(C 23,C 31,N 32,C 24, 2) 172.03 -0.000036 -0.28 171.75 116. L(C 23,C 31,N 32,C 24, 1) 180.77 0.000143 -0.16 180.61 117. L(C 22,C 33,N 36,C 21, 2) 180.83 -0.000188 3.31 184.14 118. L(C 22,C 33,N 36,C 21, 1) 181.19 -0.000074 -0.08 181.11 119. A(O 34,C 35,O 39) 121.97 0.000044 -0.09 121.88 120. A(C 21,C 35,O 39) 117.51 -0.000124 0.21 117.72 121. A(C 21,C 35,O 34) 120.51 0.000081 -0.12 120.39 122. A(C 0,H 38,C 6) 51.17 -0.000011 -0.98 50.19 123. A(C 0,H 38,H 10) 22.87 0.000201 -0.62 22.25 124. A(C 0,H 38,H 20) 61.42 0.000031 -1.43 59.98 125. A(C 0,H 38,O 39) 152.97 -0.000049 -3.85 149.12 126. A(C 6,H 38,H 10) 60.74 0.000073 -1.49 59.25 127. A(C 6,H 38,H 20) 20.96 0.000012 -0.38 20.58 128. A(C 6,H 38,O 39) 102.26 -0.000024 -2.78 99.49 129. A(H 10,H 38,H 20) 61.93 0.000035 -1.74 60.19 130. A(H 10,H 38,O 39) 155.06 -0.000055 -2.97 152.09 131. A(H 20,H 38,O 39) 95.51 -0.000036 -2.17 93.34 132. A(H 20,O 39,H 38) 64.53 0.000050 2.26 66.78 133. A(H 20,O 39,C 35) 99.74 0.000011 -0.40 99.34 134. A(C 35,O 39,H 38) 112.64 -0.000032 0.60 113.25 135. D(C 2,C 1,C 0,C 5) 3.97 -0.000033 0.11 4.08 136. D(C 2,C 1,C 0,H 38) 118.37 0.000052 -0.01 118.36 137. D(C 11,C 1,C 0,H 10) 1.56 0.000001 0.08 1.64 138. D(C 2,C 1,C 0,H 10) -174.62 0.000007 -0.10 -174.73 139. D(C 11,C 1,C 0,C 5) -179.84 -0.000039 0.30 -179.55 140. D(C 3,C 2,C 1,C 0) -2.51 0.000014 -0.01 -2.52 141. D(H 15,C 2,C 1,C 0) 175.70 0.000046 0.04 175.73 142. D(H 15,C 2,C 1,C 11) -0.29 0.000046 -0.14 -0.43 143. D(C 3,C 2,C 1,C 11) -178.49 0.000013 -0.19 -178.68 144. D(C 4,C 3,C 2,H 15) -178.95 -0.000019 -0.16 -179.10 145. D(H 16,C 3,C 2,C 1) 178.48 0.000004 -0.05 178.43 146. D(H 16,C 3,C 2,H 15) 0.27 -0.000024 -0.10 0.17 147. D(C 4,C 3,C 2,C 1) -0.73 0.000009 -0.10 -0.84 148. D(C 5,C 4,C 3,C 2) 2.48 -0.000013 0.12 2.60 149. D(C 5,C 4,C 3,H 16) -176.75 -0.000008 0.06 -176.68 150. D(C 9,C 4,C 3,C 2) -177.94 -0.000030 0.15 -177.79 151. D(C 9,C 4,C 3,H 16) 2.83 -0.000026 0.10 2.93 152. D(C 6,C 5,C 0,H 10) -3.70 -0.000001 0.20 -3.50 153. D(C 0,C 5,C 4,C 9) 179.37 0.000012 -0.05 179.32 154. D(C 6,C 5,C 4,C 3) 179.04 -0.000008 -0.10 178.95 155. D(C 6,C 5,C 4,C 9) -0.55 0.000009 -0.13 -0.68 156. D(C 0,C 5,C 4,C 3) -1.03 -0.000005 -0.02 -1.05 157. D(C 4,C 5,C 0,H 38) -134.78 -0.000118 0.98 -133.80 158. D(C 4,C 5,C 0,H 10) 176.38 -0.000004 0.12 176.50 159. D(C 6,C 5,C 0,C 1) 177.73 0.000036 -0.02 177.71 160. D(C 4,C 5,C 0,C 1) -2.19 0.000033 -0.10 -2.28 161. D(H 38,C 6,C 5,C 0) -41.76 0.000059 -0.71 -42.47 162. D(H 20,C 6,C 5,C 0) 1.74 0.000018 0.36 2.10 163. D(H 20,C 6,C 5,C 4) -178.34 0.000021 0.44 -177.90 164. D(C 7,C 6,C 5,C 4) 1.27 0.000005 0.15 1.42 165. D(C 7,C 6,C 5,C 0) -178.65 0.000002 0.07 -178.58 166. D(H 19,C 7,C 6,H 20) -1.10 -0.000010 -0.30 -1.40 167. D(H 19,C 7,C 6,C 5) 179.30 0.000006 -0.00 179.30 168. D(C 8,C 7,C 6,H 38) -109.00 -0.000031 0.57 -108.43 169. D(C 8,C 7,C 6,H 20) 178.74 -0.000033 -0.33 178.41 170. D(C 8,C 7,C 6,C 5) -0.86 -0.000017 -0.03 -0.89 171. D(H 18,C 8,C 7,H 19) -0.30 -0.000007 -0.05 -0.35 172. D(H 18,C 8,C 7,C 6) 179.85 0.000015 -0.02 179.84 173. D(C 9,C 8,C 7,H 19) 179.55 -0.000009 -0.13 179.42 174. D(C 9,C 8,C 7,C 6) -0.29 0.000013 -0.10 -0.39 175. D(H 17,C 9,C 8,H 18) 0.87 0.000013 0.02 0.89 176. D(C 4,C 9,C 8,H 18) -179.14 0.000001 0.03 -179.10 177. D(C 4,C 9,C 8,C 7) 1.01 0.000004 0.12 1.13 178. D(H 17,C 9,C 4,C 5) 179.41 -0.000025 0.01 179.43 179. D(H 17,C 9,C 4,C 3) -0.17 -0.000008 -0.02 -0.19 180. D(H 17,C 9,C 8,C 7) -178.98 0.000015 0.10 -178.88 181. D(C 8,C 9,C 4,C 3) 179.84 0.000003 -0.03 179.81 182. D(C 8,C 9,C 4,C 5) -0.58 -0.000014 -0.00 -0.58 183. D(H 38,H 10,C 0,C 5) 65.00 -0.000009 1.11 66.11 184. D(H 38,H 10,C 0,C 1) -116.40 -0.000047 1.33 -115.07 185. D(O 12,C 11,C 1,C 2) 152.49 0.000130 -0.25 152.24 186. D(O 12,C 11,C 1,C 0) -23.58 0.000127 -0.43 -24.01 187. D(O 13,C 11,C 1,C 2) -27.00 0.000088 -0.27 -27.27 188. D(O 13,C 11,C 1,C 0) 156.94 0.000085 -0.45 156.49 189. D(H 14,O 13,C 11,O 12) 163.86 0.000080 0.28 164.14 190. D(H 14,O 13,C 11,C 1) -16.65 0.000121 0.30 -16.35 191. D(O 39,H 20,C 6,C 5) -73.50 0.000020 -0.85 -74.35 192. D(O 39,H 20,C 6,C 7) 106.90 0.000037 -0.56 106.34 193. D(O 39,H 20,C 6,H 38) -19.69 0.000012 -0.03 -19.72 194. D(H 38,H 20,C 6,C 7) 126.58 0.000024 -0.53 126.05 195. D(H 38,H 20,C 6,C 5) -53.81 0.000008 -0.82 -54.63 196. D(C 23,C 22,C 21,C 35) 177.41 0.000051 -0.32 177.09 197. D(C 23,C 22,C 21,C 26) 0.48 0.000033 -0.09 0.38 198. D(C 33,C 22,C 21,C 35) -2.24 0.000042 -0.61 -2.85 199. D(C 33,C 22,C 21,C 26) -179.17 0.000024 -0.38 -179.55 200. D(C 31,C 23,C 22,C 33) -3.40 -0.000025 0.00 -3.40 201. D(C 31,C 23,C 22,C 21) 176.94 -0.000033 -0.28 176.66 202. D(C 24,C 23,C 22,C 33) 179.45 -0.000030 0.24 179.70 203. D(C 24,C 23,C 22,C 21) -0.20 -0.000038 -0.04 -0.24 204. D(H 37,C 24,C 23,C 31) 2.31 0.000020 0.25 2.55 205. D(H 37,C 24,C 23,C 22) 179.44 0.000019 0.01 179.44 206. D(C 25,C 24,C 23,C 31) -176.65 0.000004 0.37 -176.27 207. D(C 25,C 24,C 23,C 22) 0.48 0.000003 0.13 0.61 208. D(C 29,C 25,C 24,H 37) -0.94 0.000026 -0.04 -0.98 209. D(C 29,C 25,C 24,C 23) 178.02 0.000041 -0.17 177.85 210. D(C 26,C 25,C 24,H 37) -180.00 0.000020 0.03 -179.97 211. D(C 26,C 25,C 24,C 23) -1.04 0.000035 -0.10 -1.14 212. D(C 27,C 26,C 25,C 29) 0.37 -0.000006 0.04 0.41 213. D(C 27,C 26,C 25,C 24) 179.41 -0.000001 -0.03 179.38 214. D(C 21,C 26,C 25,C 29) -177.71 -0.000046 0.04 -177.68 215. D(C 21,C 26,C 25,C 24) 1.33 -0.000040 -0.03 1.30 216. D(C 27,C 26,C 21,C 35) 3.89 -0.000036 0.32 4.22 217. D(C 27,C 26,C 21,C 22) -179.04 -0.000033 0.12 -178.91 218. D(C 25,C 26,C 21,C 35) -178.10 0.000004 0.33 -177.77 219. D(C 25,C 26,C 21,C 22) -1.03 0.000007 0.13 -0.90 220. D(O 39,C 35,C 21,C 26) -139.45 -0.000122 -1.03 -140.48 221. D(O 39,C 35,C 21,C 22) 43.60 -0.000132 -0.81 42.79 222. D(O 34,C 35,C 21,C 26) 39.87 -0.000061 -1.17 38.70 223. D(O 34,C 35,C 21,C 22) -137.08 -0.000071 -0.95 -138.04 224. D(C 0,H 38,H 20,O 39) 165.16 -0.000088 -1.14 164.02 225. D(C 6,H 38,H 20,O 39) 110.18 0.000020 -1.76 108.42 226. D(H 10,H 38,H 20,O 39) -168.81 0.000133 -1.46 -170.27 227. D(H 10,H 38,H 20,C 6) 81.01 0.000113 0.30 81.31 228. D(C 6,H 38,H 10,C 0) -58.59 0.000049 -0.55 -59.14 229. D(H 20,H 38,H 10,C 0) -82.48 0.000046 -0.49 -82.98 230. D(O 39,H 38,H 10,C 0) -109.74 -0.000241 5.44 -104.30 231. D(H 10,H 38,C 6,C 5) 47.03 0.000139 0.23 47.26 232. D(H 20,H 38,C 6,C 7) -101.70 -0.000027 -0.94 -102.64 233. D(H 20,H 38,C 6,C 5) 134.43 0.000044 -0.65 133.78 234. D(O 39,H 38,C 6,H 20) 72.96 -0.000030 0.91 73.87 235. D(O 39,H 38,C 6,C 7) -28.74 -0.000057 -0.03 -28.77 236. D(H 10,H 38,C 6,C 7) 170.90 0.000068 -0.07 170.83 237. D(O 39,H 38,C 6,C 5) -152.61 0.000014 0.26 -152.35 238. D(H 10,H 38,C 0,C 1) 102.50 0.000078 0.49 102.99 239. D(H 20,H 38,C 0,H 10) 85.00 -0.000050 -0.97 84.03 240. D(O 39,H 38,H 20,C 6) -110.18 -0.000020 1.76 -108.42 241. D(H 20,H 38,C 0,C 5) -43.70 0.000050 -0.49 -44.18 242. D(H 20,H 38,C 0,C 1) -172.50 0.000028 -0.48 -172.98 243. D(O 39,H 38,C 0,H 10) 119.13 0.000113 -1.51 117.63 244. D(C 0,H 38,H 20,C 6) 54.98 -0.000109 0.62 55.60 245. D(O 39,H 38,C 0,C 5) -9.56 0.000213 -1.02 -10.58 246. D(O 39,H 38,C 0,C 1) -138.37 0.000191 -1.02 -139.38 247. D(H 20,O 39,H 38,C 6) -20.09 -0.000006 0.28 -19.81 248. D(H 20,O 39,H 38,H 10) 23.95 0.000255 -5.46 18.49 249. D(C 35,O 39,H 38,C 6) 70.15 0.000043 0.56 70.71 250. D(C 35,O 39,H 38,H 10) 114.20 0.000304 -5.18 109.01 251. D(C 35,O 39,H 38,H 20) 90.24 0.000049 0.27 90.52 252. D(H 20,O 39,C 35,O 34) -110.91 0.000034 0.47 -110.44 253. D(H 20,O 39,C 35,C 21) 68.40 0.000097 0.32 68.73 254. D(H 38,O 39,C 35,O 34) -177.25 -0.000024 -1.79 -179.05 255. D(H 38,O 39,C 35,C 21) 2.06 0.000039 -1.94 0.12 256. D(C 35,O 39,H 38,C 0) 60.57 -0.000096 1.11 61.68 257. D(H 38,O 39,H 20,C 6) 74.92 -0.000013 1.56 76.48 258. D(C 35,O 39,H 20,H 38) -110.54 0.000040 -0.61 -111.16 259. D(C 35,O 39,H 20,C 6) -35.62 0.000027 0.95 -34.67 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.245 %) Internal coordinates : 0.000 s ( 0.483 %) B/P matrices and projection : 0.014 s (57.261 %) Hessian update/contruction : 0.002 s ( 8.234 %) Making the step : 0.006 s (24.284 %) Converting the step to Cartesian: 0.001 s ( 3.648 %) Storing new data : 0.000 s ( 0.197 %) Checking convergence : 0.000 s ( 0.326 %) Final printing : 0.001 s ( 5.310 %) Total time : 0.025 s Time for energy+gradient : 67.890 s Time for complete geometry iter : 68.307 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.147591 1.452466 2.005836 C -2.355341 0.796604 1.951202 C -2.384990 -0.622508 1.916326 C -1.215588 -1.336681 1.884503 C 0.043639 -0.677144 1.868020 C 0.075484 0.741898 1.941827 C 1.333325 1.408354 1.948377 C 2.498759 0.694472 1.855332 C 2.467669 -0.722350 1.770380 C 1.272150 -1.391459 1.788275 H -1.156692 2.529758 2.119967 C -3.607917 1.635694 2.016303 O -3.616930 2.726567 2.519697 O -4.728802 1.104752 1.492028 H -4.541600 0.349365 0.910809 H -3.337387 -1.150638 1.943458 H -1.239892 -2.426528 1.883377 H 1.249793 -2.480327 1.741182 H 3.402560 -1.275522 1.694328 H 3.457421 1.210489 1.849132 H 1.360229 2.493301 2.038983 C 0.462695 1.241393 -1.265935 C -0.917379 1.011164 -1.233470 C -1.421403 -0.299474 -1.277392 C -0.557864 -1.382761 -1.358069 C 0.816326 -1.161718 -1.382581 C 1.330704 0.144461 -1.350723 C 2.763750 0.306293 -1.365218 N 3.917104 0.336754 -1.337899 C 1.701150 -2.299101 -1.419304 N 2.382560 -3.231166 -1.422459 C -2.840783 -0.518543 -1.171150 N -3.972438 -0.677224 -1.006358 C -1.860279 2.099728 -1.156736 O 1.997278 2.879658 -2.001044 C 1.069146 2.635044 -1.287271 N -2.631538 2.953763 -1.056724 H -0.949122 -2.396484 -1.382842 H -0.197082 3.219652 0.061187 O 0.540071 3.558625 -0.474318 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.168634 2.744762 3.790480 1 C 6.0000 0 12.011 -4.450949 1.505364 3.687237 2 C 6.0000 0 12.011 -4.506978 -1.176370 3.621331 3 C 6.0000 0 12.011 -2.297129 -2.525962 3.561194 4 C 6.0000 0 12.011 0.082465 -1.279617 3.530047 5 C 6.0000 0 12.011 0.142644 1.401984 3.669521 6 C 6.0000 0 12.011 2.519619 2.661403 3.681899 7 C 6.0000 0 12.011 4.721969 1.312362 3.506069 8 C 6.0000 0 12.011 4.663218 -1.365043 3.345532 9 C 6.0000 0 12.011 2.404016 -2.629476 3.379350 10 H 1.0000 0 1.008 -2.185832 4.780550 4.006157 11 C 6.0000 0 12.011 -6.817975 3.091014 3.810261 12 O 8.0000 0 15.999 -6.835008 5.152465 4.761538 13 O 8.0000 0 15.999 -8.936140 2.087679 2.819524 14 H 1.0000 0 1.008 -8.582381 0.660205 1.721180 15 H 1.0000 0 1.008 -6.306747 -2.174391 3.672603 16 H 1.0000 0 1.008 -2.343057 -4.585473 3.559066 17 H 1.0000 0 1.008 2.361767 -4.687139 3.290357 18 H 1.0000 0 1.008 6.429907 -2.410388 3.201815 19 H 1.0000 0 1.008 6.533579 2.287493 3.494352 20 H 1.0000 0 1.008 2.570460 4.711656 3.853120 21 C 6.0000 0 12.011 0.874367 2.345893 -2.392271 22 C 6.0000 0 12.011 -1.733594 1.910823 -2.330921 23 C 6.0000 0 12.011 -2.686063 -0.565923 -2.413921 24 C 6.0000 0 12.011 -1.054210 -2.613040 -2.566378 25 C 6.0000 0 12.011 1.542632 -2.195329 -2.612699 26 C 6.0000 0 12.011 2.514666 0.272992 -2.552497 27 C 6.0000 0 12.011 5.222731 0.578809 -2.579887 28 N 7.0000 0 14.007 7.402253 0.636373 -2.528262 29 C 6.0000 0 12.011 3.214707 -4.344671 -2.682096 30 N 7.0000 0 14.007 4.502385 -6.106019 -2.688059 31 C 6.0000 0 12.011 -5.368302 -0.979905 -2.213154 32 N 7.0000 0 14.007 -7.506820 -1.279767 -1.901742 33 C 6.0000 0 12.011 -3.515418 3.967911 -2.185914 34 O 8.0000 0 15.999 3.774308 5.441766 -3.781426 35 C 6.0000 0 12.011 2.020393 4.979512 -2.432590 36 N 7.0000 0 14.007 -4.972886 5.581803 -1.996918 37 H 1.0000 0 1.008 -1.793580 -4.528699 -2.613192 38 H 1.0000 0 1.008 -0.372432 6.084260 0.115626 39 O 8.0000 0 15.999 1.020586 6.724828 -0.896332 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375426242071 0.00000000 0.00000000 C 2 1 0 1.419850391842 119.72955908 0.00000000 C 3 2 1 1.370604601102 120.23495641 357.46227612 C 4 3 2 1.421588312805 120.94939727 359.16927598 C 1 2 3 1.415951066155 121.15739728 4.08927509 C 6 1 2 1.423506152980 121.87740688 177.68990796 C 7 6 1 1.369861299360 120.49478684 181.46114364 C 8 7 6 1.419706942146 120.36513507 359.09285745 C 9 8 7 1.370142830618 120.37675167 359.62367280 H 1 2 3 1.083359570886 118.09793758 185.31968899 C 2 1 3 1.509058592698 117.51585103 176.34237269 O 12 2 1 1.201453595192 121.94877033 335.99994929 O 12 2 1 1.346531348149 117.05849908 156.49424723 H 14 12 2 0.971322942851 112.28376758 343.64833020 H 3 2 1 1.089365176183 120.14553956 175.71300981 H 4 3 2 1.090117972822 120.12820626 178.44229783 H 10 9 8 1.090115873820 120.33944372 181.10936129 H 9 8 7 1.088947335004 119.49413347 179.84329592 H 8 7 6 1.088735600125 120.16653538 179.28449562 H 7 6 1 1.089055944609 119.25018373 2.10773121 C 6 1 2 3.269428861554 94.01317814 96.83978124 C 22 6 1 1.399522329439 80.52133384 320.45664322 C 23 22 6 1.404898828214 120.43227605 274.78409342 C 24 23 22 1.387703413098 120.45250986 359.78248851 C 25 24 23 1.392069702809 119.42974074 0.60236561 C 22 6 1 1.401387950275 90.75245432 201.24985485 C 27 22 6 1.442227887614 121.88563570 260.66308865 N 28 27 22 1.154079145430 174.70507105 154.86701560 C 26 25 24 1.441492736271 118.75735889 177.85398241 N 30 26 25 1.154588578571 177.84902454 323.07356163 C 24 23 22 1.440110322962 119.55145638 176.70812610 N 32 24 23 1.154547016504 175.94753417 285.63392103 C 23 22 6 1.442193075819 121.45148838 94.88186990 O 22 6 1 2.362041940305 119.22598189 102.81038207 C 35 22 6 1.196133757478 33.72911315 308.63483908 N 34 23 22 1.155083856550 177.74731914 238.67262068 H 25 24 23 1.086890308396 120.35791023 179.44199505 H 36 35 22 1.939958635397 149.27446685 178.16745123 O 39 36 35 0.972143999553 39.39851761 1.84523482 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.599178914923 0.00000000 0.00000000 C 2 1 0 2.683128391721 119.72955908 0.00000000 C 3 2 1 2.590067333974 120.23495641 357.46227612 C 4 3 2 2.686412586384 120.94939727 359.16927598 C 1 2 3 2.675759734067 121.15739728 4.08927509 C 6 1 2 2.690036779084 121.87740688 177.68990796 C 7 6 1 2.588662697248 120.49478684 181.46114364 C 8 7 6 2.682857311083 120.36513507 359.09285745 C 9 8 7 2.589194714224 120.37675167 359.62367280 H 1 2 3 2.047252893538 118.09793758 185.31968899 C 2 1 3 2.851707460240 117.51585103 176.34237269 O 12 2 1 2.270418257529 121.94877033 335.99994929 O 12 2 1 2.544575478742 117.05849908 156.49424723 H 14 12 2 1.835534349584 112.28376758 343.64833020 H 3 2 1 2.058601842818 120.14553956 175.71300981 H 4 3 2 2.060024422298 120.12820626 178.44229783 H 10 9 8 2.060020455761 120.33944372 181.10936129 H 9 8 7 2.057812237421 119.49413347 179.84329592 H 8 7 6 2.057412116487 120.16653538 179.28449562 H 7 6 1 2.058017479830 119.25018373 2.10773121 C 6 1 2 6.178325162675 94.01317814 96.83978124 C 22 6 1 2.644713920947 80.52133384 320.45664322 C 23 22 6 2.654874031192 120.43227605 274.78409342 C 24 23 22 2.622379405863 120.45250986 359.78248851 C 25 24 23 2.630630497639 119.42974074 0.60236561 C 22 6 1 2.648239433396 90.75245432 201.24985485 C 27 22 6 2.725415730294 121.88563570 260.66308865 N 28 27 22 2.180893521732 174.70507105 154.86701560 C 26 25 24 2.724026495589 118.75735889 177.85398241 N 30 26 25 2.181856210853 177.84902454 323.07356163 C 24 23 22 2.721414113032 119.55145638 176.70812610 N 32 24 23 2.181777669928 175.94753417 285.63392103 C 23 22 6 2.725349945535 121.45148838 94.88186990 O 22 6 1 4.463612384013 119.22598189 102.81038207 C 35 22 6 2.260365221171 33.72911315 308.63483908 N 34 23 22 2.182792150592 177.74731914 238.67262068 H 25 24 23 2.053925020481 120.35791023 179.44199505 H 36 35 22 3.665990532036 149.27446685 178.16745123 O 39 36 35 1.837085921891 39.39851761 1.84523482 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18259 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48159 la=0 lb=0: 4887 shell pairs la=1 lb=0: 6572 shell pairs la=1 lb=1: 2235 shell pairs la=2 lb=0: 2484 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 339 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2843.160366499497 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.286e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.044 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209807 Total number of batches ... 3296 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26498 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59207 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129864 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3113001129909208 0.00e+00 3.84e-04 3.35e-03 1.34e-02 0.700 4.1 2 -1364.3117260640096902 -4.26e-04 3.32e-04 3.11e-03 1.09e-02 0.700 2.0 ***Turning on AO-DIIS*** 3 -1364.3120780390449909 -3.52e-04 2.94e-04 3.00e-03 8.63e-03 0.700 1.9 4 -1364.3123557520652867 -2.78e-04 7.74e-04 8.10e-03 6.42e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3131637348874392 -8.08e-04 9.71e-05 7.32e-04 7.71e-04 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3131722399016326 -8.51e-06 5.68e-05 3.28e-04 1.64e-04 4.2 7 -1364.3131743443050254 -2.10e-06 4.19e-05 2.23e-04 6.42e-05 3.1 8 -1364.3131747312013431 -3.87e-07 1.25e-05 1.20e-04 4.00e-05 2.8 9 -1364.3131747862748853 -5.51e-08 6.09e-06 3.03e-05 1.90e-05 2.6 10 -1364.3131748038554178 -1.76e-08 1.97e-06 1.25e-05 3.51e-06 3.3 11 -1364.3131748042146683 -3.59e-10 1.02e-06 7.44e-06 3.73e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.711 sec) Old exchange energy : -55.876256693 Eh New exchange energy : -55.876327224 Eh Exchange energy change after final integration : -0.000070531 Eh Total energy after final integration : -1364.313245337 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31324533694647 Eh -37124.85080 eV Components: Nuclear Repulsion : 2843.16036649949683 Eh 77366.32680 eV Electronic Energy : -4207.47354130505119 Eh -114491.17568 eV One Electron Energy: -7500.88134931117838 Eh -204109.35823 eV Two Electron Energy: 3293.40780800612720 Eh 89618.18256 eV Virial components: Potential Energy : -2721.74941508642360 Eh -74062.56685 eV Kinetic Energy : 1357.43616974947713 Eh 36937.71606 eV Virial Ratio : 2.00506622391588 DFT components: N(Alpha) : 100.999660548557 electrons N(Beta) : 100.999660548557 electrons N(Total) : 201.999321097113 electrons E(X) : -120.662477742644 Eh E(C) : -8.585746213038 Eh E(XC) : -129.248223955682 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5925e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 7.4420e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 1.0189e-06 Tolerance : 1.0000e-09 Last DIIS Error ... 7.7129e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 3.7262e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 4.3149e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 39 sec Finished LeanSCF after 40.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6176, 0.9624, 0.2405) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111104412 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424349748944 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.4 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000124674 0.000662922 0.001318515 2 C : -0.000603086 0.000183043 0.001163603 3 C : -0.000536539 -0.000818386 0.001070220 4 C : -0.000464274 -0.001108224 0.001081028 5 C : 0.000053758 -0.000710802 0.001348241 6 C : 0.000204880 0.000395220 0.001452611 7 C : 0.000727864 0.000737042 0.001262443 8 C : 0.000979608 0.000303568 0.001024111 9 C : 0.000940707 -0.000408112 0.001038234 10 C : 0.000591991 -0.000947041 0.001150958 11 H : -0.000037822 0.000288838 0.000239047 12 C : -0.000860413 0.000491851 0.000580204 13 O : -0.000391457 0.000559912 0.000440131 14 O : -0.000899791 0.000111850 0.000215830 15 H : -0.000294113 0.000085059 0.000053066 16 H : -0.000177919 -0.000248219 0.000162424 17 H : -0.000113884 -0.000300888 0.000139885 18 H : 0.000104993 -0.000290369 0.000184702 19 H : 0.000235199 -0.000126620 0.000129909 20 H : 0.000224047 0.000117367 0.000124862 21 H : 0.000167690 0.000244723 0.000211430 22 C : 0.000192460 0.000631201 -0.001246202 23 C : -0.000447392 0.000325928 -0.001353615 24 C : -0.000555074 -0.000465682 -0.001335132 25 C : -0.000330851 -0.000914539 -0.001121363 26 C : 0.000108277 -0.000769500 -0.001148721 27 C : 0.000489387 -0.000101012 -0.001291555 28 C : 0.001188175 0.000101302 -0.000837522 29 N : 0.001231986 0.000098649 -0.000440128 30 C : 0.000356043 -0.001086396 -0.000660255 31 N : 0.000409636 -0.000957691 -0.000271618 32 C : -0.000938674 -0.000614218 -0.001009155 33 N : -0.001060911 -0.000617269 -0.000702490 34 C : -0.000696205 0.000974064 -0.000970458 35 O : 0.000345642 0.000765875 -0.000493851 36 C : 0.000387787 0.001118410 -0.000554669 37 N : -0.000657411 0.001042183 -0.000675884 38 H : -0.000104042 -0.000294504 -0.000152224 39 H : 0.000134688 0.000436908 -0.000114069 40 O : 0.000219714 0.001103558 -0.000012542 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0076578695 RMS gradient ... 0.0006990646 MAX gradient ... 0.0014526111 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002147991 0.004939443 0.000477094 2 C : 0.000176746 0.000138069 0.000084928 3 C : 0.000167221 -0.000045520 -0.000078870 4 C : -0.000157068 -0.000036214 0.000010843 5 C : 0.000076447 0.000310936 0.000000637 6 C : -0.000195669 0.000702011 -0.000090295 7 C : -0.001720964 0.000388617 -0.000034887 8 C : -0.000126509 0.000067597 0.000005715 9 C : -0.000013191 -0.000141584 -0.000121461 10 C : -0.000031914 -0.000008649 -0.000050787 11 H : -0.000239649 -0.005692733 -0.000613609 12 C : 0.000074803 0.000384863 0.000092408 13 O : -0.000115209 -0.000303942 -0.000168768 14 O : 0.000017967 -0.000030457 -0.000144310 15 H : -0.000013766 0.000078392 0.000088912 16 H : -0.000004229 -0.000079499 -0.000026096 17 H : -0.000005068 -0.000011699 0.000016133 18 H : -0.000029007 0.000003589 -0.000001120 19 H : 0.000004313 -0.000018266 0.000001887 20 H : -0.000012851 0.000027434 -0.000002664 21 H : -0.000045120 -0.000571287 0.000143597 22 C : -0.000120286 0.000071504 0.000173772 23 C : -0.000039568 0.000076976 0.000350576 24 C : -0.000029774 -0.000048512 -0.000024321 25 C : 0.000033723 -0.000011468 -0.000028300 26 C : 0.000016974 0.000081904 0.000161504 27 C : -0.000028767 -0.000040259 0.000136059 28 C : -0.000059800 -0.000011645 -0.000091936 29 N : -0.000009500 0.000066950 0.000099948 30 C : 0.000029641 -0.000017967 -0.000268095 31 N : 0.000016875 0.000005313 0.000149643 32 C : -0.000018996 -0.000014343 0.000016779 33 N : 0.000037739 -0.000021860 0.000140201 34 C : -0.000151120 0.000367883 -0.000951205 35 O : -0.000216617 -0.000091593 0.000136212 36 C : 0.000425492 -0.000101009 -0.000317346 37 N : 0.000139012 -0.000219914 0.000576446 38 H : 0.000008424 -0.000020663 -0.000004708 39 H : -0.001538313 -0.000774246 0.001666774 40 O : 0.001549589 0.000601850 -0.001511289 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001421052 0.0002051360 0.0001158998 Norm of the Cartesian gradient ... 0.0089281951 RMS gradient ... 0.0008150290 MAX gradient ... 0.0056927330 ------- TIMINGS ------- Total SCF gradient time .... 16.969 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.7%) RI-J Coulomb gradient .... 0.941 sec ( 5.5%) COSX gradient .... 14.402 sec ( 84.9%) XC gradient .... 1.452 sec ( 8.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.7 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424349749 Eh Current gradient norm .... 0.008928195 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.991127629 Lowest eigenvalues of augmented Hessian: -0.000145833 0.000254640 0.000600329 0.001268148 0.001748990 Length of the computed step .... 0.134103405 The final length of the internal step .... 0.134103405 Converting the step to Cartesian space: Initial RMS(Int)= 0.0083327802 Transforming coordinates: Iter 0: RMS(Cart)= 0.0111297518 RMS(Int)= 0.3904273861 Iter 5: RMS(Cart)= 0.0000458705 RMS(Int)= 0.0000330092 Iter 10: RMS(Cart)= 0.0000013963 RMS(Int)= 0.0000010036 done Storing new coordinates .... done The predicted energy change is .... -0.000074228 Previously predicted energy change .... -0.000070436 Actually observed energy change .... 0.000016373 Ratio of predicted to observed change .... 0.232451567 New trust radius .... 0.337500000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000163730 0.0000050000 NO RMS gradient 0.0003473210 0.0001000000 NO MAX gradient 0.0038300344 0.0003000000 NO RMS step 0.0083327802 0.0020000000 NO MAX step 0.0425955641 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0225 Max(Angles) 2.36 Max(Dihed) 1.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3754 -0.000099 -0.0003 1.3751 2. B(C 2,C 1) 1.4199 0.000042 -0.0001 1.4198 3. B(C 3,C 2) 1.3706 -0.000347 -0.0003 1.3703 4. B(C 4,C 3) 1.4216 -0.000087 0.0001 1.4217 5. B(C 5,C 4) 1.4213 -0.000062 0.0010 1.4224 6. B(C 5,C 0) 1.4160 -0.000849 0.0070 1.4230 7. B(C 6,C 5) 1.4235 -0.001118 0.0060 1.4295 8. B(C 7,C 6) 1.3699 -0.000040 -0.0003 1.3696 9. B(C 8,C 7) 1.4197 0.000072 -0.0008 1.4189 10. B(C 9,C 8) 1.3701 -0.000142 -0.0004 1.3698 11. B(C 9,C 4) 1.4233 -0.000108 0.0004 1.4238 12. B(H 10,C 0) 1.0834 -0.003830 0.0225 1.1059 13. B(C 11,C 1) 1.5091 0.000099 -0.0001 1.5089 14. B(O 12,C 11) 1.2015 -0.000346 0.0001 1.2016 15. B(O 13,C 11) 1.3465 -0.000000 0.0000 1.3465 16. B(H 14,O 13) 0.9713 -0.000117 0.0001 0.9715 17. B(H 15,C 2) 1.0894 0.000030 -0.0002 1.0892 18. B(H 16,C 3) 1.0901 0.000011 -0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000002 -0.0000 1.0901 20. B(H 18,C 8) 1.0889 0.000012 -0.0000 1.0889 21. B(H 19,C 7) 1.0887 0.000001 -0.0000 1.0887 22. B(H 20,C 6) 1.0891 -0.000561 0.0022 1.0912 23. B(C 22,C 21) 1.3995 0.000000 -0.0000 1.3995 24. B(C 23,C 22) 1.4049 0.000135 -0.0003 1.4046 25. B(C 24,C 23) 1.3877 0.000131 -0.0002 1.3875 26. B(C 25,C 24) 1.3921 0.000033 0.0003 1.3923 27. B(C 26,C 25) 1.4042 -0.000137 0.0004 1.4046 28. B(C 26,C 21) 1.4014 -0.000162 0.0000 1.4014 29. B(C 27,C 26) 1.4422 -0.000064 0.0000 1.4423 30. B(N 28,C 27) 1.1541 -0.000005 0.0000 1.1541 31. B(C 29,C 25) 1.4415 0.000046 -0.0001 1.4414 32. B(C 29,H 17) 3.1977 -0.000063 0.0116 3.2092 33. B(N 30,C 29) 1.1546 0.000006 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 0.000013 0.0002 1.4403 35. B(N 32,H 15) 3.0543 -0.000142 0.0099 3.0642 36. B(N 32,C 31) 1.1545 -0.000008 0.0001 1.1546 37. B(C 33,C 22) 1.4422 0.000090 -0.0000 1.4421 38. B(C 35,O 34) 1.1961 -0.000267 0.0001 1.1962 39. B(C 35,C 21) 1.5200 -0.000180 0.0002 1.5202 40. B(N 36,C 33) 1.1551 -0.000206 0.0000 1.1551 41. B(H 37,C 24) 1.0869 0.000017 -0.0000 1.0869 42. B(H 38,C 0) 2.7943 -0.001246 -0.0004 2.7939 43. B(H 38,C 6) 3.0306 -0.000754 0.0005 3.0310 44. B(H 38,H 10) 2.3739 0.000190 -0.0078 2.3661 45. B(H 38,H 20) 2.6200 -0.000446 -0.0081 2.6119 46. B(O 39,H 20) 2.8503 0.000772 0.0162 2.8665 47. B(O 39,H 38) 0.9721 0.001547 -0.0072 0.9649 48. B(O 39,C 35) 1.3393 -0.000088 0.0002 1.3395 49. A(C 1,C 0,H 38) 124.93 -0.000260 0.47 125.40 50. A(C 5,C 0,H 10) 120.73 0.000430 -0.23 120.50 51. A(C 5,C 0,H 38) 89.55 0.000157 -0.16 89.38 52. A(C 1,C 0,H 10) 118.10 -0.000313 0.15 118.25 53. A(H 10,C 0,H 38) 56.45 0.000298 -0.18 56.27 54. A(C 1,C 0,C 5) 121.16 -0.000117 0.08 121.23 55. A(C 0,C 1,C 2) 119.73 0.000144 -0.01 119.72 56. A(C 0,C 1,C 11) 117.52 -0.000107 0.04 117.56 57. A(C 2,C 1,C 11) 122.65 -0.000034 -0.05 122.60 58. A(C 3,C 2,H 15) 119.60 -0.000061 -0.01 119.58 59. A(C 1,C 2,C 3) 120.23 -0.000075 0.04 120.27 60. A(C 1,C 2,H 15) 120.15 0.000135 -0.02 120.12 61. A(C 2,C 3,C 4) 120.95 -0.000166 0.11 121.06 62. A(C 4,C 3,H 16) 118.92 0.000089 -0.06 118.86 63. A(C 2,C 3,H 16) 120.13 0.000077 -0.05 120.08 64. A(C 5,C 4,C 9) 118.99 0.000135 0.10 119.09 65. A(C 3,C 4,C 9) 122.17 -0.000230 -0.19 121.98 66. A(C 3,C 4,C 5) 118.85 0.000095 0.09 118.93 67. A(C 0,C 5,C 4) 118.95 0.000114 -0.29 118.66 68. A(C 0,C 5,C 6) 121.88 -0.000083 0.63 122.50 69. A(C 4,C 5,C 6) 119.17 -0.000032 -0.34 118.84 70. A(C 5,C 6,H 20) 119.25 -0.000030 -0.07 119.18 71. A(C 7,C 6,H 20) 120.25 -0.000148 -0.04 120.21 72. A(H 20,C 6,H 38) 57.92 0.000074 -0.45 57.47 73. A(C 7,C 6,H 38) 134.33 -0.000079 0.41 134.74 74. A(C 5,C 6,H 38) 80.25 -0.000044 -0.16 80.09 75. A(C 5,C 6,C 7) 120.49 0.000177 0.12 120.61 76. A(C 6,C 7,H 19) 120.17 -0.000038 -0.01 120.15 77. A(C 6,C 7,C 8) 120.37 0.000014 0.01 120.38 78. A(C 8,C 7,H 19) 119.47 0.000024 0.00 119.47 79. A(C 9,C 8,H 18) 120.13 0.000081 -0.00 120.13 80. A(C 7,C 8,C 9) 120.38 -0.000190 -0.00 120.38 81. A(C 7,C 8,H 18) 119.49 0.000109 0.00 119.50 82. A(C 4,C 9,C 8) 120.58 -0.000105 0.10 120.69 83. A(C 4,C 9,H 17) 119.08 0.000010 -0.03 119.05 84. A(C 8,C 9,H 17) 120.34 0.000095 -0.07 120.27 85. A(C 0,H 10,H 38) 101.20 0.000407 -0.34 100.86 86. A(C 1,C 11,O 13) 117.06 -0.000064 -0.01 117.05 87. A(C 1,C 11,O 12) 121.95 0.000170 -0.02 121.93 88. A(O 12,C 11,O 13) 120.99 -0.000105 0.03 121.02 89. A(C 11,O 13,H 14) 112.28 -0.000019 -0.03 112.25 90. A(H 38,H 20,O 39) 19.90 0.000245 -0.15 19.75 91. A(C 6,H 20,O 39) 106.97 0.000106 0.59 107.56 92. A(C 6,H 20,H 38) 101.46 -0.000022 0.42 101.88 93. A(C 26,C 21,C 35) 118.01 -0.000238 0.26 118.27 94. A(C 22,C 21,C 35) 123.00 0.000113 -0.24 122.76 95. A(C 22,C 21,C 26) 118.91 0.000124 -0.01 118.90 96. A(C 23,C 22,C 33) 118.12 0.000167 -0.08 118.03 97. A(C 21,C 22,C 33) 121.45 -0.000024 0.02 121.47 98. A(C 21,C 22,C 23) 120.43 -0.000143 0.06 120.50 99. A(C 24,C 23,C 31) 119.92 -0.000010 0.09 120.01 100. A(C 22,C 23,C 31) 119.55 0.000025 -0.05 119.51 101. A(C 22,C 23,C 24) 120.45 -0.000015 -0.03 120.42 102. A(C 25,C 24,H 37) 120.20 -0.000024 0.00 120.20 103. A(C 23,C 24,H 37) 120.36 0.000009 -0.00 120.36 104. A(C 23,C 24,C 25) 119.43 0.000015 0.00 119.43 105. A(C 26,C 25,C 29) 120.64 -0.000039 0.03 120.67 106. A(C 24,C 25,C 29) 118.76 0.000090 -0.05 118.71 107. A(C 24,C 25,C 26) 120.59 -0.000050 0.03 120.62 108. A(C 25,C 26,C 27) 117.91 0.000130 -0.01 117.91 109. A(C 21,C 26,C 27) 121.89 -0.000200 0.05 121.93 110. A(C 21,C 26,C 25) 120.17 0.000070 -0.04 120.13 111. L(C 26,C 27,N 28,C 21, 2) 174.45 -0.000040 0.25 174.70 112. L(C 26,C 27,N 28,C 21, 1) 184.70 -0.000176 0.11 184.81 113. L(C 25,C 29,N 30,C 24, 2) 182.45 0.000087 -0.45 182.00 114. L(C 25,C 29,N 30,C 24, 1) 178.26 0.000021 -0.03 178.22 115. L(C 23,C 31,N 32,C 24, 2) 171.77 -0.000002 0.33 172.10 116. L(C 23,C 31,N 32,C 24, 1) 180.63 -0.000003 0.13 180.76 117. L(C 22,C 33,N 36,C 21, 2) 184.14 0.000302 -1.89 182.25 118. L(C 22,C 33,N 36,C 21, 1) 181.11 0.000003 0.09 181.20 119. A(O 34,C 35,O 39) 121.85 0.000263 -0.01 121.84 120. A(C 21,C 35,O 39) 117.78 -0.000429 -0.01 117.78 121. A(C 21,C 35,O 34) 120.36 0.000166 0.02 120.38 122. A(C 0,H 38,C 6) 50.24 -0.000206 0.33 50.57 123. A(C 0,H 38,H 10) 22.35 -0.000705 0.52 22.87 124. A(C 0,H 38,H 20) 60.10 -0.000272 0.56 60.66 125. A(C 0,H 38,O 39) 149.52 0.000213 2.22 151.74 126. A(C 6,H 38,H 10) 59.36 -0.000486 0.67 60.04 127. A(C 6,H 38,H 20) 20.62 -0.000051 0.03 20.65 128. A(C 6,H 38,O 39) 99.70 0.000379 1.74 101.44 129. A(H 10,H 38,H 20) 60.33 -0.000273 0.79 61.13 130. A(H 10,H 38,O 39) 152.32 0.000211 2.36 154.68 131. A(H 20,H 38,O 39) 93.54 0.000342 1.54 95.08 132. A(H 20,O 39,H 38) 66.56 -0.000587 -1.39 65.17 133. A(H 20,O 39,C 35) 99.43 0.000165 -0.34 99.09 134. A(C 35,O 39,H 38) 113.17 -0.000175 -0.33 112.84 135. D(C 2,C 1,C 0,C 5) 4.09 0.000099 -0.05 4.04 136. D(C 2,C 1,C 0,H 38) 118.36 -0.000031 0.17 118.52 137. D(C 11,C 1,C 0,H 10) 1.66 0.000149 -0.03 1.63 138. D(C 2,C 1,C 0,H 10) -174.68 0.000102 0.19 -174.49 139. D(C 11,C 1,C 0,C 5) -179.57 0.000146 -0.28 -179.85 140. D(C 3,C 2,C 1,C 0) -2.54 -0.000036 -0.04 -2.58 141. D(H 15,C 2,C 1,C 0) 175.71 -0.000069 -0.07 175.64 142. D(H 15,C 2,C 1,C 11) -0.43 -0.000116 0.15 -0.28 143. D(C 3,C 2,C 1,C 11) -178.68 -0.000082 0.19 -178.50 144. D(C 4,C 3,C 2,H 15) -179.09 0.000004 0.12 -178.97 145. D(H 16,C 3,C 2,C 1) 178.44 -0.000019 0.06 178.50 146. D(H 16,C 3,C 2,H 15) 0.18 0.000011 0.10 0.28 147. D(C 4,C 3,C 2,C 1) -0.83 -0.000027 0.09 -0.75 148. D(C 5,C 4,C 3,C 2) 2.61 0.000028 -0.04 2.58 149. D(C 5,C 4,C 3,H 16) -176.67 0.000021 -0.01 -176.68 150. D(C 9,C 4,C 3,C 2) -177.78 0.000009 -0.03 -177.80 151. D(C 9,C 4,C 3,H 16) 2.94 0.000001 -0.00 2.94 152. D(C 6,C 5,C 0,H 10) -3.57 -0.000014 -0.32 -3.89 153. D(C 0,C 5,C 4,C 9) 179.29 0.000052 -0.06 179.23 154. D(C 6,C 5,C 4,C 3) 178.96 -0.000057 0.11 179.07 155. D(C 6,C 5,C 4,C 9) -0.66 -0.000037 0.11 -0.56 156. D(C 0,C 5,C 4,C 3) -1.08 0.000032 -0.06 -1.14 157. D(C 4,C 5,C 0,H 38) -133.90 0.000175 -0.44 -134.33 158. D(C 4,C 5,C 0,H 10) 176.47 -0.000106 -0.15 176.33 159. D(C 6,C 5,C 0,C 1) 177.69 -0.000002 -0.07 177.62 160. D(C 4,C 5,C 0,C 1) -2.26 -0.000094 0.10 -2.16 161. D(H 38,C 6,C 5,C 0) -42.34 -0.000147 0.55 -41.79 162. D(H 20,C 6,C 5,C 0) 2.11 -0.000063 -0.18 1.93 163. D(H 20,C 6,C 5,C 4) -177.94 0.000029 -0.35 -178.29 164. D(C 7,C 6,C 5,C 4) 1.41 0.000006 -0.10 1.32 165. D(C 7,C 6,C 5,C 0) -178.54 -0.000086 0.08 -178.46 166. D(H 19,C 7,C 6,H 20) -1.37 -0.000018 0.23 -1.14 167. D(H 19,C 7,C 6,C 5) 179.28 0.000006 -0.03 179.25 168. D(C 8,C 7,C 6,H 38) -108.41 -0.000025 -0.22 -108.63 169. D(C 8,C 7,C 6,H 20) 178.44 0.000019 0.25 178.69 170. D(C 8,C 7,C 6,C 5) -0.91 0.000042 -0.01 -0.91 171. D(H 18,C 8,C 7,H 19) -0.35 0.000021 0.02 -0.32 172. D(H 18,C 8,C 7,C 6) 179.84 -0.000015 -0.00 179.84 173. D(C 9,C 8,C 7,H 19) 179.43 -0.000026 0.12 179.55 174. D(C 9,C 8,C 7,C 6) -0.38 -0.000062 0.10 -0.28 175. D(H 17,C 9,C 8,H 18) 0.89 0.000019 -0.04 0.84 176. D(C 4,C 9,C 8,H 18) -179.09 -0.000022 0.02 -179.08 177. D(C 4,C 9,C 8,C 7) 1.13 0.000024 -0.08 1.04 178. D(H 17,C 9,C 4,C 5) 179.42 -0.000021 0.04 179.47 179. D(H 17,C 9,C 4,C 3) -0.19 -0.000002 0.04 -0.15 180. D(H 17,C 9,C 8,C 7) -178.89 0.000066 -0.14 -179.03 181. D(C 8,C 9,C 4,C 3) 179.79 0.000039 -0.02 179.77 182. D(C 8,C 9,C 4,C 5) -0.60 0.000020 -0.02 -0.61 183. D(H 38,H 10,C 0,C 5) 66.09 0.000096 -0.20 65.89 184. D(H 38,H 10,C 0,C 1) -115.14 0.000086 -0.44 -115.58 185. D(O 12,C 11,C 1,C 2) 152.23 0.000022 -0.15 152.07 186. D(O 12,C 11,C 1,C 0) -24.00 -0.000033 0.07 -23.93 187. D(O 13,C 11,C 1,C 2) -27.28 -0.000038 -0.08 -27.36 188. D(O 13,C 11,C 1,C 0) 156.49 -0.000093 0.15 156.64 189. D(H 14,O 13,C 11,O 12) 164.14 -0.000013 -0.36 163.78 190. D(H 14,O 13,C 11,C 1) -16.35 0.000047 -0.43 -16.78 191. D(O 39,H 20,C 6,C 5) -74.29 -0.000275 0.83 -73.46 192. D(O 39,H 20,C 6,C 7) 106.35 -0.000254 0.58 106.93 193. D(O 39,H 20,C 6,H 38) -19.74 -0.000230 0.17 -19.58 194. D(H 38,H 20,C 6,C 7) 126.10 -0.000024 0.41 126.51 195. D(H 38,H 20,C 6,C 5) -54.55 -0.000045 0.66 -53.88 196. D(C 23,C 22,C 21,C 35) 177.04 -0.000055 0.04 177.08 197. D(C 23,C 22,C 21,C 26) 0.37 -0.000037 -0.01 0.35 198. D(C 33,C 22,C 21,C 35) -2.86 -0.000089 0.32 -2.54 199. D(C 33,C 22,C 21,C 26) -179.53 -0.000071 0.27 -179.26 200. D(C 31,C 23,C 22,C 33) -3.39 0.000020 0.07 -3.32 201. D(C 31,C 23,C 22,C 21) 176.71 -0.000013 0.34 177.05 202. D(C 24,C 23,C 22,C 33) 179.69 0.000025 -0.14 179.55 203. D(C 24,C 23,C 22,C 21) -0.22 -0.000008 0.13 -0.08 204. D(H 37,C 24,C 23,C 31) 2.53 0.000019 -0.24 2.29 205. D(H 37,C 24,C 23,C 22) 179.44 0.000014 -0.03 179.41 206. D(C 25,C 24,C 23,C 31) -176.31 0.000038 -0.33 -176.64 207. D(C 25,C 24,C 23,C 22) 0.60 0.000034 -0.12 0.48 208. D(C 29,C 25,C 24,H 37) -0.99 0.000022 -0.03 -1.02 209. D(C 29,C 25,C 24,C 23) 177.85 0.000003 0.06 177.91 210. D(C 26,C 25,C 24,H 37) -179.99 0.000005 -0.09 -180.09 211. D(C 26,C 25,C 24,C 23) -1.15 -0.000014 -0.00 -1.15 212. D(C 27,C 26,C 25,C 29) 0.41 -0.000050 0.00 0.42 213. D(C 27,C 26,C 25,C 24) 179.40 -0.000032 0.07 179.47 214. D(C 21,C 26,C 25,C 29) -177.67 -0.000049 0.06 -177.61 215. D(C 21,C 26,C 25,C 24) 1.32 -0.000031 0.12 1.44 216. D(C 27,C 26,C 21,C 35) 4.24 0.000055 -0.09 4.15 217. D(C 27,C 26,C 21,C 22) -178.92 0.000049 -0.05 -178.97 218. D(C 25,C 26,C 21,C 35) -177.75 0.000061 -0.15 -177.90 219. D(C 25,C 26,C 21,C 22) -0.91 0.000054 -0.11 -1.02 220. D(O 39,C 35,C 21,C 26) -140.45 0.000043 0.03 -140.42 221. D(O 39,C 35,C 21,C 22) 42.85 0.000050 -0.02 42.83 222. D(O 34,C 35,C 21,C 26) 38.75 0.000042 0.14 38.90 223. D(O 34,C 35,C 21,C 22) -137.95 0.000048 0.10 -137.85 224. D(C 0,H 38,H 20,O 39) 163.83 0.000295 0.16 164.00 225. D(C 6,H 38,H 20,O 39) 108.35 0.000211 0.70 109.05 226. D(H 10,H 38,H 20,O 39) -170.36 -0.000452 0.60 -169.76 227. D(H 10,H 38,H 20,C 6) 81.29 -0.000663 -0.09 81.19 228. D(C 6,H 38,H 10,C 0) -59.06 -0.000100 0.42 -58.64 229. D(H 20,H 38,H 10,C 0) -82.92 -0.000122 0.57 -82.36 230. D(O 39,H 38,H 10,C 0) -104.01 0.000757 0.63 -103.38 231. D(H 10,H 38,C 6,C 5) 47.26 -0.000573 -0.04 47.21 232. D(H 20,H 38,C 6,C 7) -102.64 0.000119 0.53 -102.11 233. D(H 20,H 38,C 6,C 5) 133.85 -0.000059 0.40 134.25 234. D(O 39,H 38,C 6,H 20) 73.96 -0.000092 -0.26 73.70 235. D(O 39,H 38,C 6,C 7) -28.68 0.000027 0.27 -28.41 236. D(H 10,H 38,C 6,C 7) 170.76 -0.000395 0.09 170.85 237. D(O 39,H 38,C 6,C 5) -152.19 -0.000150 0.14 -152.05 238. D(H 10,H 38,C 0,C 1) 103.07 -0.000112 -0.03 103.04 239. D(H 20,H 38,C 0,H 10) 84.09 0.000156 0.60 84.69 240. D(O 39,H 38,H 20,C 6) -108.35 -0.000211 -0.70 -109.05 241. D(H 20,H 38,C 0,C 5) -44.11 -0.000117 0.65 -43.47 242. D(H 20,H 38,C 0,C 1) -172.84 0.000044 0.57 -172.28 243. D(O 39,H 38,C 0,H 10) 117.32 -0.000287 -0.21 117.11 244. D(C 0,H 38,H 20,C 6) 55.48 0.000084 -0.53 54.95 245. D(O 39,H 38,C 0,C 5) -10.89 -0.000560 -0.16 -11.04 246. D(O 39,H 38,C 0,C 1) -139.61 -0.000399 -0.24 -139.85 247. D(H 20,O 39,H 38,C 6) -19.82 0.000051 0.11 -19.72 248. D(H 20,O 39,H 38,H 10) 18.26 -0.000796 -0.25 18.00 249. D(C 35,O 39,H 38,C 6) 70.67 0.000071 -0.91 69.76 250. D(C 35,O 39,H 38,H 10) 108.75 -0.000776 -1.27 107.48 251. D(C 35,O 39,H 38,H 20) 90.49 0.000020 -1.02 89.48 252. D(H 20,O 39,C 35,O 34) -110.46 -0.000253 -0.05 -110.51 253. D(H 20,O 39,C 35,C 21) 68.73 -0.000256 0.07 68.80 254. D(H 38,O 39,C 35,O 34) -178.89 0.000322 1.51 -177.38 255. D(H 38,O 39,C 35,C 21) 0.30 0.000319 1.62 1.92 256. D(C 35,O 39,H 38,C 0) 62.07 0.000459 -0.11 61.96 257. D(H 38,O 39,H 20,C 6) 76.55 -0.000138 -0.56 75.99 258. D(C 35,O 39,H 20,H 38) -111.27 0.000263 -0.22 -111.48 259. D(C 35,O 39,H 20,C 6) -34.72 0.000124 -0.78 -35.50 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.249 %) Internal coordinates : 0.000 s ( 0.457 %) B/P matrices and projection : 0.015 s (56.868 %) Hessian update/contruction : 0.002 s ( 7.461 %) Making the step : 0.007 s (25.190 %) Converting the step to Cartesian: 0.001 s ( 3.745 %) Storing new data : 0.000 s ( 0.212 %) Checking convergence : 0.000 s ( 0.327 %) Final printing : 0.001 s ( 5.488 %) Total time : 0.027 s Time for energy+gradient : 63.033 s Time for complete geometry iter : 63.478 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.148861 1.449523 2.002135 C -2.356733 0.794053 1.950904 C -2.386675 -0.625228 1.920771 C -1.217580 -1.340004 1.890830 C 0.042541 -0.681978 1.872874 C 0.076728 0.737523 1.941217 C 1.339333 1.400716 1.944856 C 2.502562 0.682915 1.856121 C 2.467235 -0.733938 1.777898 C 1.269711 -1.399377 1.797047 H -1.157033 2.534851 2.113527 C -3.609521 1.632472 2.017832 O -3.617593 2.724243 2.519651 O -4.731630 1.099191 1.498558 H -4.544650 0.346527 0.913519 H -3.339382 -1.152488 1.950511 H -1.242700 -2.429819 1.893033 H 1.244700 -2.488347 1.753822 H 3.400482 -1.290287 1.705092 H 3.462709 1.196123 1.847807 H 1.369908 2.487567 2.027730 C 0.462876 1.248120 -1.269416 C -0.916816 1.015903 -1.234879 C -1.419634 -0.295244 -1.274790 C -0.554964 -1.377633 -1.352648 C 0.819011 -1.154956 -1.380014 C 1.332172 0.152010 -1.353058 C 2.765119 0.314734 -1.370913 N 3.918612 0.344158 -1.348406 C 1.704496 -2.291796 -1.415610 N 2.385807 -3.223911 -1.422521 C -2.839165 -0.514642 -1.170394 N -3.971597 -0.672472 -1.009993 C -1.862019 2.102798 -1.163939 O 1.993212 2.890628 -2.005132 C 1.065056 2.643824 -1.291988 N -2.636753 2.956063 -1.086174 H -0.945023 -2.391870 -1.374141 H -0.193449 3.223089 0.061695 O 0.530702 3.567587 -0.482384 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.171033 2.739202 3.783487 1 C 6.0000 0 12.011 -4.453579 1.500543 3.686674 2 C 6.0000 0 12.011 -4.510162 -1.181509 3.629730 3 C 6.0000 0 12.011 -2.300893 -2.532240 3.573152 4 C 6.0000 0 12.011 0.080390 -1.288752 3.539220 5 C 6.0000 0 12.011 0.144995 1.393717 3.668369 6 C 6.0000 0 12.011 2.530973 2.646970 3.675245 7 C 6.0000 0 12.011 4.729156 1.290522 3.507560 8 C 6.0000 0 12.011 4.662398 -1.386942 3.359740 9 C 6.0000 0 12.011 2.399407 -2.644439 3.395926 10 H 1.0000 0 1.008 -2.186475 4.790174 3.993988 11 C 6.0000 0 12.011 -6.821007 3.084925 3.813150 12 O 8.0000 0 15.999 -6.836261 5.148073 4.761451 13 O 8.0000 0 15.999 -8.941485 2.077169 2.831864 14 H 1.0000 0 1.008 -8.588143 0.654841 1.726301 15 H 1.0000 0 1.008 -6.310517 -2.177887 3.685932 16 H 1.0000 0 1.008 -2.348363 -4.591692 3.577313 17 H 1.0000 0 1.008 2.352142 -4.702294 3.314242 18 H 1.0000 0 1.008 6.425980 -2.438290 3.222158 19 H 1.0000 0 1.008 6.543572 2.260344 3.491850 20 H 1.0000 0 1.008 2.588751 4.700821 3.831855 21 C 6.0000 0 12.011 0.874708 2.358605 -2.398848 22 C 6.0000 0 12.011 -1.732530 1.919778 -2.333584 23 C 6.0000 0 12.011 -2.682720 -0.557931 -2.409003 24 C 6.0000 0 12.011 -1.048731 -2.603349 -2.556134 25 C 6.0000 0 12.011 1.547707 -2.182551 -2.607848 26 C 6.0000 0 12.011 2.517440 0.287258 -2.556909 27 C 6.0000 0 12.011 5.225318 0.594761 -2.590650 28 N 7.0000 0 14.007 7.405103 0.650364 -2.548119 29 C 6.0000 0 12.011 3.221030 -4.330867 -2.675116 30 N 7.0000 0 14.007 4.508521 -6.092309 -2.688175 31 C 6.0000 0 12.011 -5.365244 -0.972533 -2.211724 32 N 7.0000 0 14.007 -7.505230 -1.270788 -1.908609 33 C 6.0000 0 12.011 -3.518706 3.973712 -2.199525 34 O 8.0000 0 15.999 3.766624 5.462496 -3.789151 35 C 6.0000 0 12.011 2.012664 4.996103 -2.441504 36 N 7.0000 0 14.007 -4.982742 5.586149 -2.052571 37 H 1.0000 0 1.008 -1.785835 -4.519979 -2.596751 38 H 1.0000 0 1.008 -0.365566 6.090756 0.116586 39 O 8.0000 0 15.999 1.002880 6.741762 -0.911574 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375216004590 0.00000000 0.00000000 C 2 1 0 1.419916548808 119.71783888 0.00000000 C 3 2 1 1.370614300367 120.24798994 357.49571119 C 4 3 2 1.421697938133 120.99294914 359.22973855 C 1 2 3 1.418704977240 121.19500584 3.99323073 C 6 1 2 1.426187200486 122.09398801 177.72549793 C 7 6 1 1.369749385442 120.52888346 181.40256124 C 8 7 6 1.419450081482 120.36550994 359.12386059 C 9 8 7 1.370123594129 120.38258083 359.67169238 H 1 2 3 1.091059677233 118.12207451 185.32232152 C 2 1 3 1.508941604024 117.56342125 176.19504937 O 12 2 1 1.201603383732 121.93430681 336.03589899 O 12 2 1 1.346537367282 117.04618744 156.60599772 H 14 12 2 0.971459845504 112.25246093 343.21642474 H 3 2 1 1.089283321179 120.11193338 175.72075322 H 4 3 2 1.090106783404 120.10997983 178.46224436 H 10 9 8 1.090114489837 120.30926864 181.03204836 H 9 8 7 1.088933211688 119.49401271 179.83641584 H 8 7 6 1.088730579635 120.15909055 179.29023158 H 7 6 1 1.090434758394 119.24204061 1.91766399 C 6 1 2 3.273833119424 93.76887195 97.22532732 C 22 6 1 1.399523328151 80.42390751 320.43250699 C 23 22 6 1.404822320969 120.46499633 275.10136552 C 24 23 22 1.387545066390 120.43810616 359.82510554 C 25 24 23 1.392172061569 119.42938372 0.52257996 C 22 6 1 1.401473355812 90.55635153 201.19726850 C 27 22 6 1.442267538999 121.92183208 260.38294891 N 28 27 22 1.154087266727 174.66054496 156.40828730 C 26 25 24 1.441442074609 118.72534997 177.93850906 N 30 26 25 1.154586770661 177.94718866 329.04076294 C 24 23 22 1.440174328675 119.53243881 176.89243438 N 32 24 23 1.154573872751 176.07869501 286.66688126 C 23 22 6 1.442145413504 121.48588187 95.38279099 O 22 6 1 2.362422741651 119.35728037 102.74211193 C 35 22 6 1.196227450286 33.72401188 308.40347626 N 34 23 22 1.155128483461 178.39282622 220.45180572 H 25 24 23 1.086868881029 120.35864681 179.43025580 H 36 35 22 1.936967101665 149.21153266 177.41484226 O 39 36 35 0.969069296549 39.50379605 3.45695289 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598781623660 0.00000000 0.00000000 C 2 1 0 2.683253410270 119.71783888 0.00000000 C 3 2 1 2.590085662930 120.24798994 357.49571119 C 4 3 2 2.686619748232 120.99294914 359.22973855 C 1 2 3 2.680963871814 121.19500584 3.99323073 C 6 1 2 2.695103224622 122.09398801 177.72549793 C 7 6 1 2.588451210592 120.52888346 181.40256124 C 8 7 6 2.682371914774 120.36550994 359.12386059 C 9 8 7 2.589158362528 120.38258083 359.67169238 H 1 2 3 2.061803985735 118.12207451 185.32232152 C 2 1 3 2.851486383684 117.56342125 176.19504937 O 12 2 1 2.270701316846 121.93430681 336.03589899 O 12 2 1 2.544586853254 117.04618744 156.60599772 H 14 12 2 1.835793058103 112.25246093 343.21642474 H 3 2 1 2.058447159277 120.11193338 175.72075322 H 4 3 2 2.060003277364 120.10997983 178.46224436 H 10 9 8 2.060017840411 120.30926864 181.03204836 H 9 8 7 2.057785548222 119.49401271 179.83641584 H 8 7 6 2.057402629135 120.15909055 179.29023158 H 7 6 1 2.060623060273 119.24204061 1.91766399 C 6 1 2 6.186648003872 93.76887195 97.22532732 C 22 6 1 2.644715808239 80.42390751 320.43250699 C 23 22 6 2.654729453450 120.46499633 275.10136552 C 24 23 22 2.622080173951 120.43810616 359.82510554 C 25 24 23 2.630823927662 119.42938372 0.52257996 C 22 6 1 2.648400826473 90.55635153 201.19726850 C 27 22 6 2.725490660553 121.92183208 260.38294891 N 28 27 22 2.180908868760 174.66054496 156.40828730 C 26 25 24 2.723930758922 118.72534997 177.93850906 N 30 26 25 2.181852794398 177.94718866 329.04076294 C 24 23 22 2.721535066300 119.53243881 176.89243438 N 32 24 23 2.181828420880 176.07869501 286.66688126 C 23 22 6 2.725259876813 121.48588187 95.38279099 O 22 6 1 4.464331994267 119.35728037 102.74211193 C 35 22 6 2.260542274920 33.72401188 308.40347626 N 34 23 22 2.182876483233 178.39282622 220.45180572 H 25 24 23 2.053884528626 120.35864681 179.43025580 H 36 35 22 3.660337352562 149.21153266 177.41484226 O 39 36 35 1.831275575270 39.50379605 3.45695289 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18252 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48118 la=0 lb=0: 4885 shell pairs la=1 lb=0: 6572 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2479 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2841.365290779285 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.283e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209816 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26497 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59212 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129877 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3129754709893859 0.00e+00 1.94e-04 1.93e-03 7.69e-03 0.700 4.1 2 -1364.3130795567644782 -1.04e-04 1.69e-04 1.79e-03 6.25e-03 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3131653526420450 -8.58e-05 1.49e-04 1.72e-03 4.93e-03 0.700 1.8 4 -1364.3132330114772230 -6.77e-05 3.94e-04 4.66e-03 3.67e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3134299173357249 -1.97e-04 4.49e-05 4.33e-04 4.49e-04 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3134322823239017 -2.36e-06 2.75e-05 1.90e-04 9.60e-05 4.2 7 -1364.3134328507599093 -5.68e-07 2.50e-05 1.46e-04 3.75e-05 2.8 8 -1364.3134329464569419 -9.57e-08 8.36e-06 6.54e-05 3.48e-05 2.8 9 -1364.3134329858389719 -3.94e-08 2.57e-06 1.66e-05 5.68e-06 2.5 10 -1364.3134329869540124 -1.12e-09 1.04e-06 6.27e-06 2.89e-06 2.3 11 -1364.3134329887529930 -1.80e-09 6.09e-07 3.64e-06 1.25e-06 2.9 12 -1364.3134329889348919 -1.82e-10 2.79e-07 1.82e-06 8.41e-07 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.672 sec) Old exchange energy : -55.874811944 Eh New exchange energy : -55.874883677 Eh Exchange energy change after final integration : -0.000071732 Eh Total energy after final integration : -1364.313504722 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31350472205736 Eh -37124.85785 eV Components: Nuclear Repulsion : 2841.36529077928526 Eh 77317.48031 eV Electronic Energy : -4205.67872376888317 Eh -114442.33621 eV One Electron Energy: -7497.28669079086376 Eh -204011.54260 eV Two Electron Energy: 3291.60796702198058 Eh 89569.20639 eV Virial components: Potential Energy : -2721.72477410875763 Eh -74061.89634 eV Kinetic Energy : 1357.41126938670004 Eh 36937.03848 eV Virial Ratio : 2.00508485194651 DFT components: N(Alpha) : 100.999655108563 electrons N(Beta) : 100.999655108563 electrons N(Total) : 201.999310217125 electrons E(X) : -120.658083263675 Eh E(C) : -8.585159849726 Eh E(XC) : -129.243243113400 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8190e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.8193e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.7910e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 4.4897e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 8.4054e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 1.9092e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6183, 0.9648, 0.2383) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110911983 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424416704940 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.0 sec) done ( 14.1 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000126219 0.000667887 0.001313899 2 C : -0.000602600 0.000187139 0.001158653 3 C : -0.000535748 -0.000815303 0.001065995 4 C : -0.000464570 -0.001104524 0.001075710 5 C : 0.000052609 -0.000707933 0.001342707 6 C : 0.000205475 0.000399062 0.001448668 7 C : 0.000731325 0.000737165 0.001259021 8 C : 0.000978776 0.000302187 0.001018952 9 C : 0.000938471 -0.000408392 0.001031784 10 C : 0.000589101 -0.000944886 0.001143988 11 H : -0.000038177 0.000288456 0.000237758 12 C : -0.000857265 0.000493314 0.000576351 13 O : -0.000389100 0.000560419 0.000435513 14 O : -0.000895639 0.000111709 0.000213629 15 H : -0.000293566 0.000085299 0.000053435 16 H : -0.000177752 -0.000247760 0.000161812 17 H : -0.000113944 -0.000299957 0.000138523 18 H : 0.000104103 -0.000289925 0.000182565 19 H : 0.000234145 -0.000126362 0.000127900 20 H : 0.000223847 0.000116291 0.000124221 21 H : 0.000169191 0.000244282 0.000211935 22 C : 0.000193191 0.000629436 -0.001236819 23 C : -0.000445734 0.000323376 -0.001345440 24 C : -0.000553652 -0.000466528 -0.001332439 25 C : -0.000329742 -0.000915560 -0.001121241 26 C : 0.000109249 -0.000768003 -0.001147971 27 C : 0.000489719 -0.000099821 -0.001285327 28 C : 0.001185650 0.000102292 -0.000833326 29 N : 0.001226193 0.000100359 -0.000436488 30 C : 0.000357262 -0.001085647 -0.000660854 31 N : 0.000409874 -0.000956742 -0.000272977 32 C : -0.000937408 -0.000614130 -0.001008046 33 N : -0.001058796 -0.000616657 -0.000702801 34 C : -0.000697688 0.000969726 -0.000964562 35 O : 0.000345274 0.000765517 -0.000490943 36 C : 0.000385806 0.001116468 -0.000547746 37 N : -0.000660326 0.001028307 -0.000665287 38 H : -0.000103967 -0.000295179 -0.000152526 39 H : 0.000133346 0.000437397 -0.000113084 40 O : 0.000219285 0.001097223 -0.000005142 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0076338714 RMS gradient ... 0.0006968739 MAX gradient ... 0.0014486683 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000117559 0.000297763 0.000004529 2 C : -0.000039255 0.000139368 0.000002286 3 C : -0.000010354 0.000035906 -0.000002100 4 C : 0.000020537 -0.000035796 -0.000000479 5 C : 0.000006933 -0.000027647 -0.000012925 6 C : -0.000220557 -0.000296724 -0.000006480 7 C : 0.000415427 -0.000114303 0.000047321 8 C : 0.000030649 -0.000051069 -0.000008616 9 C : 0.000048088 0.000036439 0.000006960 10 C : -0.000051863 -0.000013874 0.000009238 11 H : -0.000195635 -0.000341663 -0.000082851 12 C : 0.000033806 0.000044212 0.000038964 13 O : -0.000025927 -0.000046016 -0.000042773 14 O : -0.000016576 -0.000028806 -0.000027441 15 H : 0.000014838 0.000037337 0.000009312 16 H : 0.000020471 -0.000015179 0.000003183 17 H : 0.000003347 -0.000002054 -0.000000878 18 H : 0.000000247 0.000004679 -0.000006973 19 H : 0.000000583 0.000001547 -0.000003157 20 H : 0.000001776 0.000002480 0.000000855 21 H : 0.000038563 0.000340654 0.000067439 22 C : 0.000073224 -0.000048340 -0.000057808 23 C : 0.000012922 -0.000013170 0.000037228 24 C : 0.000003135 0.000002212 -0.000007950 25 C : -0.000005618 0.000007015 -0.000004280 26 C : 0.000003393 -0.000008910 0.000010291 27 C : -0.000000799 -0.000009973 -0.000014158 28 C : 0.000008937 0.000000810 -0.000046344 29 N : -0.000003335 -0.000003585 0.000014277 30 C : -0.000002749 -0.000007581 -0.000016532 31 N : 0.000000333 0.000003019 0.000005618 32 C : -0.000009453 0.000012394 0.000022528 33 N : -0.000031679 0.000002159 0.000015999 34 C : -0.000014813 0.000036306 -0.000071821 35 O : -0.000030713 -0.000023640 0.000089885 36 C : -0.000008573 0.000001823 -0.000036309 37 N : 0.000004202 -0.000019515 0.000024383 38 H : -0.000004042 -0.000001309 -0.000003576 39 H : 0.000861394 0.000177774 0.000079582 40 O : -0.000813303 -0.000074740 -0.000036428 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001637549 0.0001652300 0.0000841936 Norm of the Cartesian gradient ... 0.0014984201 RMS gradient ... 0.0001367864 MAX gradient ... 0.0008613938 ------- TIMINGS ------- Total SCF gradient time .... 16.721 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.8%) RI-J Coulomb gradient .... 0.952 sec ( 5.7%) COSX gradient .... 14.130 sec ( 84.5%) XC gradient .... 1.468 sec ( 8.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.6 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424416705 Eh Current gradient norm .... 0.001498420 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.338 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.988378172 Lowest eigenvalues of augmented Hessian: -0.000029986 0.000256158 0.000608447 0.001242324 0.001871125 Length of the computed step .... 0.153802564 The final length of the internal step .... 0.153802564 Converting the step to Cartesian space: Initial RMS(Int)= 0.0095568263 Transforming coordinates: Iter 0: RMS(Cart)= 0.0103848831 RMS(Int)= 0.3904563779 Iter 5: RMS(Cart)= 0.0000367296 RMS(Int)= 0.0000255294 Iter 10: RMS(Cart)= 0.0000011524 RMS(Int)= 0.0000008005 done Storing new coordinates .... done The predicted energy change is .... -0.000015347 Previously predicted energy change .... -0.000074228 Actually observed energy change .... -0.000066956 Ratio of predicted to observed change .... 0.902031058 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000669560 0.0000050000 NO RMS gradient 0.0000624741 0.0001000000 YES MAX gradient 0.0005045676 0.0003000000 NO RMS step 0.0095568263 0.0020000000 NO MAX step 0.0622373599 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0139 Max(Angles) 1.44 Max(Dihed) 3.57 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3752 -0.000055 -0.0000 1.3752 2. B(C 2,C 1) 1.4199 0.000055 -0.0000 1.4199 3. B(C 3,C 2) 1.3706 0.000069 -0.0001 1.3705 4. B(C 4,C 3) 1.4217 -0.000008 0.0000 1.4217 5. B(C 5,C 4) 1.4216 -0.000050 0.0003 1.4219 6. B(C 5,C 0) 1.4187 0.000163 0.0015 1.4202 7. B(C 6,C 5) 1.4262 0.000305 0.0009 1.4271 8. B(C 7,C 6) 1.3697 0.000017 -0.0001 1.3697 9. B(C 8,C 7) 1.4195 0.000008 -0.0002 1.4193 10. B(C 9,C 8) 1.3701 0.000104 -0.0001 1.3700 11. B(C 9,C 4) 1.4235 0.000018 0.0001 1.4236 12. B(H 10,C 0) 1.0911 -0.000291 0.0060 1.0971 13. B(C 11,C 1) 1.5089 0.000000 -0.0001 1.5088 14. B(O 12,C 11) 1.2016 -0.000059 0.0002 1.2018 15. B(O 13,C 11) 1.3465 0.000006 0.0000 1.3466 16. B(H 14,O 13) 0.9715 -0.000032 0.0001 0.9715 17. B(H 15,C 2) 1.0893 -0.000012 -0.0000 1.0893 18. B(H 16,C 3) 1.0901 0.000001 -0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000005 0.0000 1.0901 20. B(H 18,C 8) 1.0889 -0.000001 -0.0000 1.0889 21. B(H 19,C 7) 1.0887 0.000003 -0.0000 1.0887 22. B(H 20,C 6) 1.0904 0.000234 0.0001 1.0905 23. B(C 22,C 21) 1.3995 0.000004 0.0000 1.3996 24. B(C 23,C 22) 1.4048 -0.000032 -0.0001 1.4047 25. B(C 24,C 23) 1.3875 -0.000001 -0.0001 1.3875 26. B(C 25,C 24) 1.3922 0.000037 0.0000 1.3922 27. B(C 26,C 25) 1.4044 0.000043 0.0002 1.4045 28. B(C 26,C 21) 1.4015 0.000023 0.0000 1.4015 29. B(C 27,C 26) 1.4423 0.000006 0.0000 1.4423 30. B(N 28,C 27) 1.1541 -0.000003 0.0000 1.1541 31. B(C 29,C 25) 1.4414 0.000003 -0.0000 1.4414 32. B(C 29,H 17) 3.2086 0.000008 0.0078 3.2164 33. B(N 30,C 29) 1.1546 -0.000001 -0.0000 1.1546 34. B(C 31,C 23) 1.4402 0.000043 0.0000 1.4402 35. B(N 32,H 15) 3.0651 -0.000019 0.0076 3.0727 36. B(N 32,C 31) 1.1546 0.000034 0.0000 1.1546 37. B(C 33,C 22) 1.4421 0.000016 -0.0001 1.4421 38. B(C 35,O 34) 1.1962 -0.000082 0.0001 1.1963 39. B(C 35,C 21) 1.5202 0.000036 0.0002 1.5205 40. B(N 36,C 33) 1.1551 -0.000016 0.0001 1.1552 41. B(H 37,C 24) 1.0869 0.000003 -0.0000 1.0868 42. B(H 38,C 0) 2.7971 -0.000014 -0.0099 2.7872 43. B(H 38,C 6) 3.0359 0.000114 0.0083 3.0442 44. B(H 38,H 10) 2.3690 0.000057 -0.0114 2.3576 45. B(H 38,H 20) 2.6173 0.000018 0.0070 2.6244 46. B(O 39,H 20) 2.8586 -0.000029 -0.0139 2.8447 47. B(O 39,H 38) 0.9691 -0.000505 -0.0012 0.9678 48. B(O 39,C 35) 1.3395 0.000081 0.0001 1.3397 49. A(C 1,C 0,H 38) 125.20 -0.000018 -0.28 124.92 50. A(C 5,C 0,H 10) 120.67 0.000063 -0.12 120.55 51. A(C 5,C 0,H 38) 89.62 0.000019 0.31 89.93 52. A(C 1,C 0,H 10) 118.12 -0.000050 0.11 118.23 53. A(H 10,C 0,H 38) 56.13 0.000006 -0.07 56.05 54. A(C 1,C 0,C 5) 121.20 -0.000013 0.01 121.20 55. A(C 0,C 1,C 2) 119.72 -0.000060 0.01 119.73 56. A(C 0,C 1,C 11) 117.56 0.000051 0.01 117.57 57. A(C 2,C 1,C 11) 122.60 0.000010 -0.03 122.57 58. A(C 3,C 2,H 15) 119.62 -0.000056 0.02 119.64 59. A(C 1,C 2,C 3) 120.25 0.000059 -0.00 120.25 60. A(C 1,C 2,H 15) 120.11 -0.000003 -0.02 120.09 61. A(C 2,C 3,C 4) 120.99 -0.000003 0.02 121.02 62. A(C 4,C 3,H 16) 118.89 -0.000001 -0.01 118.88 63. A(C 2,C 3,H 16) 120.11 0.000005 -0.01 120.10 64. A(C 5,C 4,C 9) 119.02 -0.000020 0.02 119.04 65. A(C 3,C 4,C 9) 122.11 0.000065 -0.05 122.06 66. A(C 3,C 4,C 5) 118.87 -0.000045 0.03 118.90 67. A(C 0,C 5,C 4) 118.84 0.000060 -0.07 118.78 68. A(C 0,C 5,C 6) 122.09 -0.000048 0.14 122.23 69. A(C 4,C 5,C 6) 119.06 -0.000013 -0.07 118.99 70. A(C 5,C 6,H 20) 119.24 -0.000052 -0.01 119.24 71. A(C 7,C 6,H 20) 120.23 0.000042 -0.03 120.20 72. A(H 20,C 6,H 38) 57.52 -0.000020 -0.04 57.48 73. A(C 7,C 6,H 38) 134.68 0.000019 0.42 135.10 74. A(C 5,C 6,H 38) 80.25 -0.000033 -0.38 79.87 75. A(C 5,C 6,C 7) 120.53 0.000010 0.03 120.56 76. A(C 6,C 7,H 19) 120.16 0.000023 -0.01 120.15 77. A(C 6,C 7,C 8) 120.37 -0.000049 0.00 120.37 78. A(C 8,C 7,H 19) 119.48 0.000026 0.00 119.48 79. A(C 9,C 8,H 18) 120.12 -0.000014 -0.00 120.12 80. A(C 7,C 8,C 9) 120.38 0.000032 -0.00 120.38 81. A(C 7,C 8,H 18) 119.49 -0.000017 0.00 119.50 82. A(C 4,C 9,C 8) 120.63 0.000040 0.02 120.65 83. A(C 4,C 9,H 17) 119.06 -0.000019 -0.00 119.06 84. A(C 8,C 9,H 17) 120.31 -0.000021 -0.01 120.29 85. A(C 0,H 10,H 38) 101.39 0.000056 -0.17 101.22 86. A(C 1,C 11,O 13) 117.05 -0.000037 0.00 117.05 87. A(C 1,C 11,O 12) 121.93 0.000053 -0.01 121.92 88. A(O 12,C 11,O 13) 121.02 -0.000016 0.01 121.03 89. A(C 11,O 13,H 14) 112.25 -0.000037 -0.02 112.24 90. A(H 38,H 20,O 39) 19.76 -0.000100 0.20 19.95 91. A(C 6,H 20,O 39) 107.55 -0.000040 0.38 107.94 92. A(C 6,H 20,H 38) 101.90 -0.000016 0.10 102.00 93. A(C 26,C 21,C 35) 118.13 0.000198 0.04 118.17 94. A(C 22,C 21,C 35) 122.90 -0.000191 0.00 122.90 95. A(C 22,C 21,C 26) 118.89 -0.000008 -0.02 118.87 96. A(C 23,C 22,C 33) 118.05 -0.000031 -0.03 118.02 97. A(C 21,C 22,C 33) 121.49 -0.000020 -0.01 121.48 98. A(C 21,C 22,C 23) 120.46 0.000051 0.04 120.50 99. A(C 24,C 23,C 31) 119.96 0.000057 0.04 120.00 100. A(C 22,C 23,C 31) 119.53 -0.000032 -0.02 119.51 101. A(C 22,C 23,C 24) 120.44 -0.000026 -0.02 120.42 102. A(C 25,C 24,H 37) 120.20 0.000002 0.00 120.20 103. A(C 23,C 24,H 37) 120.36 -0.000004 0.00 120.36 104. A(C 23,C 24,C 25) 119.43 0.000002 -0.00 119.42 105. A(C 26,C 25,C 29) 120.66 0.000000 0.01 120.67 106. A(C 24,C 25,C 29) 118.73 -0.000015 -0.03 118.70 107. A(C 24,C 25,C 26) 120.60 0.000015 0.02 120.62 108. A(C 25,C 26,C 27) 117.89 0.000005 -0.04 117.85 109. A(C 21,C 26,C 27) 121.92 0.000031 0.05 121.97 110. A(C 21,C 26,C 25) 120.16 -0.000035 -0.01 120.14 111. L(C 26,C 27,N 28,C 21, 2) 174.70 -0.000007 0.37 175.07 112. L(C 26,C 27,N 28,C 21, 1) 184.81 0.000005 0.13 184.94 113. L(C 25,C 29,N 30,C 24, 2) 182.00 0.000004 -0.32 181.69 114. L(C 25,C 29,N 30,C 24, 1) 178.22 0.000003 -0.03 178.19 115. L(C 23,C 31,N 32,C 24, 2) 172.05 0.000003 0.03 172.08 116. L(C 23,C 31,N 32,C 24, 1) 180.70 0.000023 0.06 180.77 117. L(C 22,C 33,N 36,C 21, 2) 182.25 0.000012 -1.42 180.83 118. L(C 22,C 33,N 36,C 21, 1) 181.20 0.000019 -0.06 181.15 119. A(O 34,C 35,O 39) 121.84 -0.000002 0.00 121.84 120. A(C 21,C 35,O 39) 117.78 -0.000011 -0.05 117.74 121. A(C 21,C 35,O 34) 120.37 0.000014 0.04 120.42 122. A(C 0,H 38,C 6) 50.32 0.000060 0.03 50.35 123. A(C 0,H 38,H 10) 22.48 -0.000062 0.24 22.73 124. A(C 0,H 38,H 20) 60.31 0.000068 0.13 60.44 125. A(C 0,H 38,O 39) 150.48 0.000154 -0.69 149.79 126. A(C 6,H 38,H 10) 59.58 0.000035 0.05 59.63 127. A(C 6,H 38,H 20) 20.58 0.000036 -0.06 20.52 128. A(C 6,H 38,O 39) 100.62 0.000099 -1.05 99.57 129. A(H 10,H 38,H 20) 60.71 0.000057 0.09 60.79 130. A(H 10,H 38,O 39) 153.32 0.000163 -1.44 151.88 131. A(H 20,H 38,O 39) 94.32 0.000096 -1.41 92.91 132. A(H 20,O 39,H 38) 65.92 0.000004 1.21 67.14 133. A(H 20,O 39,C 35) 98.80 0.000043 -0.24 98.56 134. A(C 35,O 39,H 38) 113.10 -0.000049 -0.17 112.93 135. D(C 2,C 1,C 0,C 5) 3.99 0.000020 -0.04 3.95 136. D(C 2,C 1,C 0,H 38) 118.67 0.000019 0.15 118.83 137. D(C 11,C 1,C 0,H 10) 1.52 0.000010 -0.00 1.51 138. D(C 2,C 1,C 0,H 10) -174.68 -0.000006 0.06 -174.62 139. D(C 11,C 1,C 0,C 5) -179.81 0.000035 -0.10 -179.91 140. D(C 3,C 2,C 1,C 0) -2.50 -0.000016 0.03 -2.47 141. D(H 15,C 2,C 1,C 0) 175.72 -0.000012 -0.01 175.71 142. D(H 15,C 2,C 1,C 11) -0.27 -0.000030 0.05 -0.23 143. D(C 3,C 2,C 1,C 11) -178.50 -0.000034 0.09 -178.41 144. D(C 4,C 3,C 2,H 15) -179.00 -0.000008 0.06 -178.94 145. D(H 16,C 3,C 2,C 1) 178.46 0.000007 -0.00 178.46 146. D(H 16,C 3,C 2,H 15) 0.23 0.000003 0.04 0.26 147. D(C 4,C 3,C 2,C 1) -0.77 -0.000003 0.02 -0.75 148. D(C 5,C 4,C 3,C 2) 2.52 0.000014 -0.06 2.46 149. D(C 5,C 4,C 3,H 16) -176.72 0.000003 -0.04 -176.76 150. D(C 9,C 4,C 3,C 2) -177.87 0.000018 -0.07 -177.94 151. D(C 9,C 4,C 3,H 16) 2.88 0.000007 -0.05 2.84 152. D(C 6,C 5,C 0,H 10) -3.64 -0.000005 -0.14 -3.77 153. D(C 0,C 5,C 4,C 9) 179.33 -0.000013 0.06 179.39 154. D(C 6,C 5,C 4,C 3) 179.02 0.000009 0.09 179.11 155. D(C 6,C 5,C 4,C 9) -0.60 0.000005 0.10 -0.50 156. D(C 0,C 5,C 4,C 3) -1.06 -0.000009 0.05 -1.00 157. D(C 4,C 5,C 0,H 38) -134.25 0.000003 0.09 -134.16 158. D(C 4,C 5,C 0,H 10) 176.44 0.000013 -0.10 176.34 159. D(C 6,C 5,C 0,C 1) 177.73 -0.000030 -0.04 177.69 160. D(C 4,C 5,C 0,C 1) -2.20 -0.000011 -0.00 -2.20 161. D(H 38,C 6,C 5,C 0) -41.97 0.000028 0.22 -41.75 162. D(H 20,C 6,C 5,C 0) 1.92 0.000010 -0.21 1.71 163. D(H 20,C 6,C 5,C 4) -178.16 -0.000008 -0.25 -178.40 164. D(C 7,C 6,C 5,C 4) 1.33 0.000005 -0.11 1.22 165. D(C 7,C 6,C 5,C 0) -178.60 0.000024 -0.07 -178.67 166. D(H 19,C 7,C 6,H 20) -1.23 0.000008 0.14 -1.09 167. D(H 19,C 7,C 6,C 5) 179.29 -0.000005 -0.00 179.29 168. D(C 8,C 7,C 6,H 38) -108.73 0.000013 0.27 -108.46 169. D(C 8,C 7,C 6,H 20) 178.60 0.000001 0.17 178.77 170. D(C 8,C 7,C 6,C 5) -0.88 -0.000012 0.03 -0.84 171. D(H 18,C 8,C 7,H 19) -0.33 -0.000004 0.04 -0.29 172. D(H 18,C 8,C 7,C 6) 179.84 0.000003 0.00 179.84 173. D(C 9,C 8,C 7,H 19) 179.51 0.000004 0.09 179.60 174. D(C 9,C 8,C 7,C 6) -0.33 0.000010 0.06 -0.27 175. D(H 17,C 9,C 8,H 18) 0.87 -0.000005 -0.00 0.86 176. D(C 4,C 9,C 8,H 18) -179.11 0.000008 -0.02 -179.12 177. D(C 4,C 9,C 8,C 7) 1.06 0.000000 -0.07 0.99 178. D(H 17,C 9,C 4,C 5) 179.45 0.000006 -0.02 179.42 179. D(H 17,C 9,C 4,C 3) -0.16 0.000002 -0.01 -0.17 180. D(H 17,C 9,C 8,C 7) -178.97 -0.000012 -0.06 -179.02 181. D(C 8,C 9,C 4,C 3) 179.82 -0.000011 0.00 179.82 182. D(C 8,C 9,C 4,C 5) -0.58 -0.000006 -0.01 -0.59 183. D(H 38,H 10,C 0,C 5) 65.96 -0.000028 0.52 66.48 184. D(H 38,H 10,C 0,C 1) -115.36 -0.000004 0.43 -114.94 185. D(O 12,C 11,C 1,C 2) 152.11 0.000007 0.23 152.35 186. D(O 12,C 11,C 1,C 0) -23.96 -0.000007 0.29 -23.67 187. D(O 13,C 11,C 1,C 2) -27.32 -0.000021 0.24 -27.08 188. D(O 13,C 11,C 1,C 0) 156.61 -0.000034 0.29 156.90 189. D(H 14,O 13,C 11,O 12) 163.78 -0.000029 -0.10 163.69 190. D(H 14,O 13,C 11,C 1) -16.78 -0.000002 -0.10 -16.88 191. D(O 39,H 20,C 6,C 5) -73.68 0.000118 0.50 -73.18 192. D(O 39,H 20,C 6,C 7) 106.83 0.000106 0.37 107.20 193. D(O 39,H 20,C 6,H 38) -19.59 0.000103 -0.14 -19.73 194. D(H 38,H 20,C 6,C 7) 126.43 0.000003 0.51 126.94 195. D(H 38,H 20,C 6,C 5) -54.09 0.000016 0.65 -53.44 196. D(C 23,C 22,C 21,C 35) 177.18 0.000016 0.37 177.55 197. D(C 23,C 22,C 21,C 26) 0.41 0.000014 0.12 0.52 198. D(C 33,C 22,C 21,C 35) -2.54 0.000025 0.45 -2.09 199. D(C 33,C 22,C 21,C 26) -179.31 0.000023 0.20 -179.11 200. D(C 31,C 23,C 22,C 33) -3.38 -0.000014 -0.07 -3.45 201. D(C 31,C 23,C 22,C 21) 176.89 -0.000006 0.01 176.90 202. D(C 24,C 23,C 22,C 33) 179.55 -0.000013 -0.12 179.43 203. D(C 24,C 23,C 22,C 21) -0.17 -0.000004 -0.04 -0.22 204. D(H 37,C 24,C 23,C 31) 2.38 0.000004 -0.06 2.31 205. D(H 37,C 24,C 23,C 22) 179.43 -0.000001 -0.01 179.42 206. D(C 25,C 24,C 23,C 31) -176.53 -0.000000 -0.11 -176.64 207. D(C 25,C 24,C 23,C 22) 0.52 -0.000005 -0.05 0.47 208. D(C 29,C 25,C 24,H 37) -0.97 -0.000001 0.03 -0.94 209. D(C 29,C 25,C 24,C 23) 177.94 0.000003 0.08 178.01 210. D(C 26,C 25,C 24,H 37) 179.98 -0.000001 0.03 180.01 211. D(C 26,C 25,C 24,C 23) -1.11 0.000003 0.07 -1.04 212. D(C 27,C 26,C 25,C 29) 0.39 0.000009 0.01 0.40 213. D(C 27,C 26,C 25,C 24) 179.43 0.000009 0.01 179.43 214. D(C 21,C 26,C 25,C 29) -177.67 0.000007 0.00 -177.67 215. D(C 21,C 26,C 25,C 24) 1.36 0.000007 0.00 1.36 216. D(C 27,C 26,C 21,C 35) 4.10 -0.000006 -0.34 3.76 217. D(C 27,C 26,C 21,C 22) -178.98 -0.000017 -0.10 -179.08 218. D(C 25,C 26,C 21,C 35) -177.92 -0.000005 -0.34 -178.25 219. D(C 25,C 26,C 21,C 22) -0.99 -0.000015 -0.10 -1.09 220. D(O 39,C 35,C 21,C 26) -140.62 -0.000038 -0.07 -140.69 221. D(O 39,C 35,C 21,C 22) 42.58 -0.000034 -0.31 42.27 222. D(O 34,C 35,C 21,C 26) 38.69 0.000011 -0.24 38.45 223. D(O 34,C 35,C 21,C 22) -138.10 0.000015 -0.49 -138.59 224. D(C 0,H 38,H 20,O 39) 164.04 0.000029 0.45 164.49 225. D(C 6,H 38,H 20,O 39) 108.96 -0.000004 0.77 109.73 226. D(H 10,H 38,H 20,O 39) -170.09 -0.000059 0.71 -169.38 227. D(H 10,H 38,H 20,C 6) 80.95 -0.000055 -0.06 80.89 228. D(C 6,H 38,H 10,C 0) -58.83 -0.000028 -0.14 -58.96 229. D(H 20,H 38,H 10,C 0) -82.56 -0.000058 -0.05 -82.61 230. D(O 39,H 38,H 10,C 0) -105.04 -0.000050 0.74 -104.30 231. D(H 10,H 38,C 6,C 5) 47.08 -0.000081 0.27 47.35 232. D(H 20,H 38,C 6,C 7) -102.11 -0.000036 0.19 -101.92 233. D(H 20,H 38,C 6,C 5) 134.19 -0.000024 0.40 134.59 234. D(O 39,H 38,C 6,H 20) 73.64 0.000043 -1.30 72.33 235. D(O 39,H 38,C 6,C 7) -28.47 0.000007 -1.11 -29.59 236. D(H 10,H 38,C 6,C 7) 170.78 -0.000092 0.06 170.84 237. D(O 39,H 38,C 6,C 5) -152.18 0.000019 -0.90 -153.08 238. D(H 10,H 38,C 0,C 1) 102.78 -0.000054 0.29 103.07 239. D(H 20,H 38,C 0,H 10) 84.53 0.000012 -0.14 84.40 240. D(O 39,H 38,H 20,C 6) -108.96 0.000004 -0.77 -109.73 241. D(H 20,H 38,C 0,C 5) -43.70 -0.000052 0.24 -43.46 242. D(H 20,H 38,C 0,C 1) -172.69 -0.000042 0.16 -172.53 243. D(O 39,H 38,C 0,H 10) 118.35 0.000121 -3.57 114.78 244. D(C 0,H 38,H 20,C 6) 55.07 0.000033 -0.32 54.76 245. D(O 39,H 38,C 0,C 5) -9.88 0.000058 -3.19 -13.07 246. D(O 39,H 38,C 0,C 1) -138.87 0.000068 -3.27 -142.14 247. D(H 20,O 39,H 38,C 6) -19.77 -0.000042 0.31 -19.46 248. D(H 20,O 39,H 38,H 10) 19.53 0.000007 -0.89 18.65 249. D(C 35,O 39,H 38,C 6) 69.76 0.000032 0.57 70.33 250. D(C 35,O 39,H 38,H 10) 109.06 0.000081 -0.63 108.43 251. D(C 35,O 39,H 38,H 20) 89.52 0.000074 0.26 89.78 252. D(H 20,O 39,C 35,O 34) -110.42 0.000075 0.74 -109.68 253. D(H 20,O 39,C 35,C 21) 68.88 0.000125 0.57 69.45 254. D(H 38,O 39,C 35,O 34) -177.92 0.000053 -0.50 -178.41 255. D(H 38,O 39,C 35,C 21) 1.39 0.000104 -0.67 0.72 256. D(C 35,O 39,H 38,C 0) 60.52 -0.000042 3.35 63.87 257. D(H 38,O 39,H 20,C 6) 76.07 -0.000033 -0.65 75.42 258. D(C 35,O 39,H 20,H 38) -111.44 0.000072 -0.06 -111.50 259. D(C 35,O 39,H 20,C 6) -35.37 0.000039 -0.71 -36.08 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.248 %) Internal coordinates : 0.000 s ( 0.477 %) B/P matrices and projection : 0.015 s (57.504 %) Hessian update/contruction : 0.002 s ( 7.248 %) Making the step : 0.007 s (26.333 %) Converting the step to Cartesian: 0.001 s ( 3.081 %) Storing new data : 0.000 s ( 0.186 %) Checking convergence : 0.000 s ( 0.279 %) Final printing : 0.001 s ( 4.629 %) Total time : 0.026 s Time for energy+gradient : 63.538 s Time for complete geometry iter : 63.955 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146721 1.450827 1.999830 C -2.356029 0.797666 1.952846 C -2.388984 -0.621663 1.924277 C -1.221239 -1.338812 1.893047 C 0.040110 -0.683111 1.872458 C 0.076723 0.736314 1.937440 C 1.339105 1.398067 1.937404 C 2.501655 0.678973 1.850438 C 2.464692 -0.738174 1.776544 C 1.266304 -1.402279 1.797599 H -1.151768 2.535213 2.109242 C -3.607110 1.638150 2.022950 O -3.610483 2.732399 2.519802 O -4.732956 1.104083 1.512614 H -4.550051 0.349309 0.928873 H -3.343005 -1.146386 1.956791 H -1.248394 -2.428564 1.896830 H 1.239964 -2.491352 1.757388 H 3.397276 -1.295796 1.705089 H 3.462252 1.191268 1.839617 H 1.370568 2.484722 2.014972 C 0.463417 1.249159 -1.267882 C -0.915911 1.014060 -1.236546 C -1.416388 -0.297939 -1.277048 C -0.549682 -1.378677 -1.354176 C 0.823794 -1.153291 -1.380893 C 1.334690 0.154581 -1.352038 C 2.767530 0.318681 -1.369054 N 3.921105 0.346968 -1.349328 C 1.711147 -2.288616 -1.417596 N 2.393356 -3.220031 -1.428749 C -2.835647 -0.519622 -1.174413 N -3.968123 -0.678651 -1.015574 C -1.863514 2.098978 -1.168998 O 2.000653 2.895901 -1.982213 C 1.064779 2.645589 -1.280293 N -2.639711 2.952310 -1.107159 H -0.937755 -2.393640 -1.376160 H -0.216527 3.218989 0.054205 O 0.522072 3.565024 -0.471104 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.166990 2.741666 3.779131 1 C 6.0000 0 12.011 -4.452249 1.507370 3.690345 2 C 6.0000 0 12.011 -4.514525 -1.174774 3.636357 3 C 6.0000 0 12.011 -2.307808 -2.529987 3.577340 4 C 6.0000 0 12.011 0.075798 -1.290892 3.538433 5 C 6.0000 0 12.011 0.144985 1.391431 3.661230 6 C 6.0000 0 12.011 2.530542 2.641965 3.661163 7 C 6.0000 0 12.011 4.727443 1.283073 3.496822 8 C 6.0000 0 12.011 4.657592 -1.394947 3.357182 9 C 6.0000 0 12.011 2.392968 -2.649923 3.396971 10 H 1.0000 0 1.008 -2.176525 4.790859 3.985890 11 C 6.0000 0 12.011 -6.816450 3.095655 3.822822 12 O 8.0000 0 15.999 -6.822824 5.163486 4.761736 13 O 8.0000 0 15.999 -8.943991 2.086414 2.858426 14 H 1.0000 0 1.008 -8.598349 0.660098 1.755316 15 H 1.0000 0 1.008 -6.317364 -2.166356 3.697798 16 H 1.0000 0 1.008 -2.359124 -4.589321 3.584489 17 H 1.0000 0 1.008 2.343192 -4.707974 3.320982 18 H 1.0000 0 1.008 6.419921 -2.448700 3.222151 19 H 1.0000 0 1.008 6.542707 2.251170 3.476372 20 H 1.0000 0 1.008 2.589998 4.695445 3.807745 21 C 6.0000 0 12.011 0.875731 2.360569 -2.395950 22 C 6.0000 0 12.011 -1.730821 1.916296 -2.336733 23 C 6.0000 0 12.011 -2.676586 -0.563023 -2.413271 24 C 6.0000 0 12.011 -1.038749 -2.605322 -2.559023 25 C 6.0000 0 12.011 1.556744 -2.179404 -2.609509 26 C 6.0000 0 12.011 2.522198 0.292116 -2.554982 27 C 6.0000 0 12.011 5.229874 0.602220 -2.587137 28 N 7.0000 0 14.007 7.409814 0.655674 -2.549861 29 C 6.0000 0 12.011 3.233600 -4.324858 -2.678868 30 N 7.0000 0 14.007 4.522788 -6.084977 -2.699944 31 C 6.0000 0 12.011 -5.358596 -0.981943 -2.219320 32 N 7.0000 0 14.007 -7.498667 -1.282464 -1.919156 33 C 6.0000 0 12.011 -3.521532 3.966494 -2.209086 34 O 8.0000 0 15.999 3.780686 5.472459 -3.745840 35 C 6.0000 0 12.011 2.012140 4.999438 -2.419403 36 N 7.0000 0 14.007 -4.988330 5.579058 -2.092227 37 H 1.0000 0 1.008 -1.772100 -4.523325 -2.600565 38 H 1.0000 0 1.008 -0.409177 6.083008 0.102433 39 O 8.0000 0 15.999 0.986574 6.736919 -0.890257 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375227524478 0.00000000 0.00000000 C 2 1 0 1.419999265396 119.72376397 0.00000000 C 3 2 1 1.370730976600 120.24026371 357.56432824 C 4 3 2 1.421749282770 120.98688484 359.24263346 C 1 2 3 1.418181046205 121.18545091 3.92727946 C 6 1 2 1.425316854082 122.01566300 177.75574941 C 7 6 1 1.369738160910 120.52895324 181.25297314 C 8 7 6 1.419553404518 120.35137531 359.18046567 C 9 8 7 1.370259599668 120.38497610 359.69899059 H 1 2 3 1.089903514006 118.15782389 185.27777691 C 2 1 3 1.508818575053 117.57979466 176.17837742 O 12 2 1 1.201771371502 121.92072369 336.30569339 O 12 2 1 1.346551411793 117.04750494 156.87793566 H 14 12 2 0.971540995453 112.23679765 343.11882519 H 3 2 1 1.089287856492 120.08008135 175.75809761 H 4 3 2 1.090097123942 120.11388801 178.43923239 H 10 9 8 1.090133867721 120.31473140 181.01262523 H 9 8 7 1.088926946816 119.49394163 179.83620204 H 8 7 6 1.088718772239 120.16269041 179.31002146 H 7 6 1 1.089874240040 119.24075953 1.70612974 C 6 1 2 3.269041349989 93.79247721 97.45667737 C 22 6 1 1.399570735168 80.50945363 320.15874633 C 23 22 6 1.404798609990 120.48727536 275.17984517 C 24 23 22 1.387488049906 120.43249192 359.73738200 C 25 24 23 1.392101990960 119.42330454 0.48986684 C 22 6 1 1.401534688544 90.56667626 200.95672545 C 27 22 6 1.442307251047 121.96674496 260.38480836 N 28 27 22 1.154089749114 174.61084341 158.48150146 C 26 25 24 1.441425452006 118.70754051 178.02300925 N 30 26 25 1.154585203150 177.99418984 333.63268553 C 24 23 22 1.440129550005 119.52536884 176.82323697 N 32 24 23 1.154566181055 176.07941779 287.14184912 C 23 22 6 1.442068800228 121.48543126 95.49098225 O 22 6 1 2.363286080570 118.85714500 102.65507372 C 35 22 6 1.196331304542 33.69632824 307.99410480 N 34 23 22 1.155197024192 178.78445644 198.57333814 H 25 24 23 1.086846077186 120.36336942 179.43152244 H 36 35 22 1.936857632447 149.29705214 177.93687139 O 39 36 35 0.970164112489 39.54587276 2.14385785 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598803393094 0.00000000 0.00000000 C 2 1 0 2.683409721968 119.72376397 0.00000000 C 3 2 1 2.590306149056 120.24026371 357.56432824 C 4 3 2 2.686716775534 120.98688484 359.24263346 C 1 2 3 2.679973785646 121.18545091 3.92727946 C 6 1 2 2.693458508278 122.01566300 177.75574941 C 7 6 1 2.588429999301 120.52895324 181.25297314 C 8 7 6 2.682567167015 120.35137531 359.18046567 C 9 8 7 2.589415375749 120.38497610 359.69899059 H 1 2 3 2.059619153869 118.15782389 185.27777691 C 2 1 3 2.851253892624 117.57979466 176.17837742 O 12 2 1 2.271018767727 121.92072369 336.30569339 O 12 2 1 2.544613393533 117.04750494 156.87793566 H 14 12 2 1.835946409284 112.23679765 343.11882519 H 3 2 1 2.058455729777 120.08008135 175.75809761 H 4 3 2 2.059985023626 120.11388801 178.43923239 H 10 9 8 2.060054459306 120.31473140 181.01262523 H 9 8 7 2.057773709329 119.49394163 179.83620204 H 8 7 6 2.057380316390 120.16269041 179.31002146 H 7 6 1 2.059563834091 119.24075953 1.70612974 C 6 1 2 6.177592871944 93.79247721 97.45667737 C 22 6 1 2.644805394518 80.50945363 320.15874633 C 23 22 6 2.654684646194 120.48727536 275.17984517 C 24 23 22 2.621972428412 120.43249192 359.73738200 C 25 24 23 2.630691513401 119.42330454 0.48986684 C 22 6 1 2.648516728538 90.56667626 200.95672545 C 27 22 6 2.725565705447 121.96674496 260.38480836 N 28 27 22 2.180913559791 174.61084341 158.48150146 C 26 25 24 2.723899346754 118.70754051 178.02300925 N 30 26 25 2.181849832231 177.99418984 333.63268553 C 24 23 22 2.721450446878 119.52536884 176.82323697 N 32 24 23 2.181813885680 176.07941779 287.14184912 C 23 22 6 2.725115098703 121.48543126 95.49098225 O 22 6 1 4.465963468386 118.85714500 102.65507372 C 35 22 6 2.260738531021 33.69632824 307.99410480 N 34 23 22 2.183006006444 178.78445644 198.57333814 H 25 24 23 2.053841435608 120.36336942 179.43152244 H 36 35 22 3.660130485720 149.29705214 177.93687139 O 39 36 35 1.833344477563 39.54587276 2.14385785 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18256 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48127 la=0 lb=0: 4890 shell pairs la=1 lb=0: 6572 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2478 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2841.312037418310 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.280e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209810 Total number of batches ... 3296 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26495 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59211 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129884 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3129829737913497 0.00e+00 1.78e-04 2.22e-03 7.54e-03 0.700 4.0 2 -1364.3130895571061956 -1.07e-04 1.54e-04 1.97e-03 6.18e-03 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3131772775382160 -8.77e-05 1.38e-04 1.79e-03 4.91e-03 0.700 1.8 4 -1364.3132462215357918 -6.89e-05 3.65e-04 4.65e-03 3.67e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3134451838864152 -1.99e-04 4.54e-05 3.46e-04 3.71e-04 1.9 *** Restarting incremental Fock matrix formation *** 6 -1364.3134471618191128 -1.98e-06 2.68e-05 1.84e-04 6.69e-05 4.0 7 -1364.3134476366244598 -4.75e-07 1.94e-05 1.05e-04 2.77e-05 2.8 8 -1364.3134477245680500 -8.79e-08 6.04e-06 5.60e-05 1.29e-05 2.6 9 -1364.3134477299386162 -5.37e-09 3.54e-06 2.96e-05 1.18e-05 2.4 10 -1364.3134477383277954 -8.39e-09 1.50e-06 1.18e-05 2.67e-06 2.3 11 -1364.3134477377566327 5.71e-10 7.64e-07 5.89e-06 3.07e-06 2.6 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.882 sec) Old exchange energy : -55.874867718 Eh New exchange energy : -55.874937014 Eh Exchange energy change after final integration : -0.000069296 Eh Total energy after final integration : -1364.313517035 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31351703457108 Eh -37124.85819 eV Components: Nuclear Repulsion : 2841.31203741830950 Eh 77316.03121 eV Electronic Energy : -4205.62548515716480 Eh -114440.88751 eV One Electron Energy: -7497.17806600852600 Eh -204008.58677 eV Two Electron Energy: 3291.55258085136120 Eh 89567.69926 eV Virial components: Potential Energy : -2721.72653762819209 Eh -74061.94433 eV Kinetic Energy : 1357.41302059362101 Eh 36937.08614 eV Virial Ratio : 2.00508356435091 DFT components: N(Alpha) : 100.999659177011 electrons N(Beta) : 100.999659177011 electrons N(Total) : 201.999318354021 electrons E(X) : -120.658295295866 Eh E(C) : -8.585173295864 Eh E(XC) : -129.243468591730 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7116e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.8936e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 7.6394e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 3.7116e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 3.0740e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 4.4557e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 39 sec Finished LeanSCF after 39.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 64.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6164, 0.9657, 0.2392) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.110907715 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424424749881 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.3 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000128291 0.000667773 0.001312788 2 C : -0.000603337 0.000188931 0.001153101 3 C : -0.000537025 -0.000811780 0.001062145 4 C : -0.000466154 -0.001102728 0.001073370 5 C : 0.000050495 -0.000709461 0.001342498 6 C : 0.000204678 0.000396494 0.001451475 7 C : 0.000733154 0.000735067 0.001266539 8 C : 0.000981375 0.000299430 0.001025069 9 C : 0.000937985 -0.000411177 0.001034434 10 C : 0.000586930 -0.000947369 0.001143745 11 H : -0.000038705 0.000288797 0.000238079 12 C : -0.000854399 0.000493988 0.000571044 13 O : -0.000386248 0.000562385 0.000431766 14 O : -0.000889948 0.000109879 0.000209780 15 H : -0.000293009 0.000087354 0.000055602 16 H : -0.000178037 -0.000246442 0.000160892 17 H : -0.000114229 -0.000299359 0.000137806 18 H : 0.000103388 -0.000290227 0.000181787 19 H : 0.000234032 -0.000126966 0.000128388 20 H : 0.000224949 0.000115956 0.000125878 21 H : 0.000170030 0.000244986 0.000213748 22 C : 0.000192420 0.000631000 -0.001239317 23 C : -0.000447383 0.000320960 -0.001346742 24 C : -0.000554847 -0.000468318 -0.001329570 25 C : -0.000329394 -0.000916340 -0.001119669 26 C : 0.000109457 -0.000768172 -0.001148984 27 C : 0.000489985 -0.000098900 -0.001289147 28 C : 0.001186314 0.000104050 -0.000835963 29 N : 0.001226765 0.000101110 -0.000437886 30 C : 0.000358425 -0.001085062 -0.000661536 31 N : 0.000410733 -0.000955367 -0.000273728 32 C : -0.000937367 -0.000614178 -0.001002781 33 N : -0.001055255 -0.000615739 -0.000698124 34 C : -0.000700804 0.000965755 -0.000966363 35 O : 0.000347524 0.000770305 -0.000486573 36 C : 0.000385785 0.001121338 -0.000549328 37 N : -0.000662419 0.001017368 -0.000662608 38 H : -0.000103721 -0.000295065 -0.000151821 39 H : 0.000131571 0.000437452 -0.000112274 40 O : 0.000214577 0.001102270 -0.000007520 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0076334456 RMS gradient ... 0.0006968351 MAX gradient ... 0.0014514751 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000296314 0.000954575 0.000135623 2 C : 0.000028602 0.000261588 0.000037087 3 C : -0.000127894 -0.000070824 0.000027803 4 C : 0.000073157 -0.000048196 0.000004691 5 C : 0.000008892 0.000084943 0.000005754 6 C : -0.000034599 -0.000150564 -0.000048979 7 C : -0.000227160 0.000005240 0.000024860 8 C : 0.000013200 0.000098151 -0.000001840 9 C : 0.000099962 -0.000021029 0.000004683 10 C : -0.000087317 -0.000040115 -0.000002789 11 H : -0.000147752 -0.001116822 -0.000204408 12 C : -0.000191241 -0.000244113 -0.000026201 13 O : 0.000091668 0.000224366 0.000082254 14 O : 0.000071726 0.000076048 0.000194513 15 H : -0.000059288 -0.000058404 -0.000057416 16 H : -0.000039529 0.000076972 0.000011800 17 H : 0.000013018 0.000001216 -0.000000511 18 H : -0.000004159 -0.000008006 0.000012298 19 H : -0.000005009 0.000009321 -0.000002342 20 H : -0.000007370 0.000015272 0.000000831 21 H : 0.000021827 -0.000000915 -0.000033833 22 C : -0.000027841 0.000009595 -0.000054266 23 C : -0.000017922 0.000035174 -0.000279997 24 C : 0.000003682 0.000004689 -0.000001406 25 C : 0.000021696 -0.000001220 0.000024721 26 C : -0.000033992 -0.000014759 -0.000097326 27 C : -0.000012502 0.000003855 -0.000028202 28 C : 0.000018433 0.000014128 0.000110535 29 N : -0.000007951 -0.000005588 -0.000067739 30 C : -0.000007836 0.000019982 0.000155491 31 N : -0.000010968 -0.000005904 -0.000095239 32 C : 0.000037534 -0.000027067 -0.000066520 33 N : 0.000069312 -0.000031978 -0.000085086 34 C : 0.000091031 -0.000116027 0.000637154 35 O : 0.000135244 0.000044550 -0.000096301 36 C : 0.000008760 -0.000031090 0.000111845 37 N : -0.000058307 0.000084351 -0.000391764 38 H : 0.000004379 0.000012199 0.000000709 39 H : -0.000055702 -0.000438578 0.000447597 40 O : 0.000055902 0.000394987 -0.000388086 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0002047526 0.0001424242 0.0000930091 Norm of the Cartesian gradient ... 0.0020697091 RMS gradient ... 0.0001889377 MAX gradient ... 0.0011168221 ------- TIMINGS ------- Total SCF gradient time .... 16.867 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.943 sec ( 5.6%) COSX gradient .... 14.301 sec ( 84.8%) XC gradient .... 1.451 sec ( 8.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.7 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424424750 Eh Current gradient norm .... 0.002069709 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.986070969 Lowest eigenvalues of augmented Hessian: -0.000027989 0.000307759 0.000557955 0.001323827 0.001677609 Length of the computed step .... 0.168674588 The final length of the internal step .... 0.168674588 Converting the step to Cartesian space: Initial RMS(Int)= 0.0104809289 Transforming coordinates: Iter 0: RMS(Cart)= 0.0123754869 RMS(Int)= 0.0093144018 Iter 5: RMS(Cart)= 0.0000246708 RMS(Int)= 0.0000180578 Iter 10: RMS(Cart)= 0.0000007823 RMS(Int)= 0.0000005722 done Storing new coordinates .... done The predicted energy change is .... -0.000014393 Previously predicted energy change .... -0.000015347 Actually observed energy change .... -0.000008045 Ratio of predicted to observed change .... 0.524188815 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000080449 0.0000050000 NO RMS gradient 0.0001245667 0.0001000000 NO MAX gradient 0.0008229292 0.0003000000 NO RMS step 0.0104809289 0.0020000000 NO MAX step 0.0814193205 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0269 Max(Angles) 0.99 Max(Dihed) 4.66 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 ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3752 -0.000094 -0.0001 1.3751 2. B(C 2,C 1) 1.4200 -0.000003 -0.0000 1.4200 3. B(C 3,C 2) 1.3707 0.000187 -0.0003 1.3705 4. B(C 4,C 3) 1.4217 0.000119 0.0000 1.4218 5. B(C 5,C 4) 1.4214 -0.000078 0.0005 1.4219 6. B(C 5,C 0) 1.4182 0.000011 0.0030 1.4212 7. B(C 6,C 5) 1.4253 -0.000008 0.0023 1.4276 8. B(C 7,C 6) 1.3697 -0.000059 -0.0001 1.3696 9. B(C 8,C 7) 1.4196 0.000075 -0.0004 1.4192 10. B(C 9,C 8) 1.3703 0.000156 -0.0002 1.3700 11. B(C 9,C 4) 1.4235 0.000051 0.0002 1.4237 12. B(H 10,C 0) 1.0899 -0.000823 0.0109 1.1008 13. B(C 11,C 1) 1.5088 0.000083 0.0000 1.5089 14. B(O 12,C 11) 1.2018 0.000239 -0.0001 1.2017 15. B(O 13,C 11) 1.3466 -0.000069 0.0000 1.3466 16. B(H 14,O 13) 0.9715 0.000069 -0.0001 0.9715 17. B(H 15,C 2) 1.0893 0.000006 -0.0000 1.0892 18. B(H 16,C 3) 1.0901 -0.000002 0.0000 1.0901 19. B(H 17,C 9) 1.0901 0.000004 -0.0000 1.0901 20. B(H 18,C 8) 1.0889 -0.000009 0.0000 1.0889 21. B(H 19,C 7) 1.0887 0.000001 0.0000 1.0887 22. B(H 20,C 6) 1.0899 0.000048 0.0005 1.0903 23. B(C 22,C 21) 1.3996 -0.000007 0.0001 1.3996 24. B(C 23,C 22) 1.4048 0.000085 -0.0001 1.4047 25. B(C 24,C 23) 1.3875 -0.000067 -0.0001 1.3874 26. B(C 25,C 24) 1.3921 -0.000160 0.0001 1.3922 27. B(C 26,C 25) 1.4044 -0.000051 0.0001 1.4046 28. B(C 26,C 21) 1.4015 0.000027 0.0002 1.4017 29. B(C 27,C 26) 1.4423 0.000012 0.0000 1.4423 30. B(N 28,C 27) 1.1541 -0.000009 0.0000 1.1541 31. B(C 29,C 25) 1.4414 -0.000029 -0.0000 1.4414 32. B(C 29,H 17) 3.2162 0.000103 -0.0020 3.2141 33. B(N 30,C 29) 1.1546 0.000000 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 -0.000121 0.0001 1.4402 35. B(N 32,H 15) 3.0732 0.000113 -0.0017 3.0715 36. B(N 32,C 31) 1.1546 -0.000081 0.0000 1.1546 37. B(C 33,C 22) 1.4421 -0.000034 -0.0000 1.4421 38. B(C 35,O 34) 1.1963 0.000172 0.0000 1.1963 39. B(C 35,C 21) 1.5205 0.000017 0.0002 1.5206 40. B(N 36,C 33) 1.1552 0.000080 0.0000 1.1552 41. B(H 37,C 24) 1.0868 -0.000012 0.0000 1.0868 42. B(H 38,C 0) 2.7887 -0.000235 0.0269 2.8156 43. B(H 38,C 6) 3.0467 -0.000219 0.0229 3.0695 44. B(H 38,H 10) 2.3591 0.000140 0.0189 2.3780 45. B(H 38,H 20) 2.6273 -0.000141 0.0153 2.6426 46. B(O 39,H 20) 2.8403 0.000148 0.0084 2.8487 47. B(O 39,H 38) 0.9702 0.000397 -0.0030 0.9672 48. B(O 39,C 35) 1.3397 0.000127 -0.0001 1.3396 49. A(C 1,C 0,H 38) 124.79 -0.000022 0.04 124.84 50. A(C 5,C 0,H 10) 120.64 0.000111 -0.18 120.47 51. A(C 5,C 0,H 38) 90.06 -0.000032 0.11 90.17 52. A(C 1,C 0,H 10) 118.16 -0.000171 0.14 118.30 53. A(H 10,C 0,H 38) 56.00 0.000096 -0.20 55.80 54. A(C 1,C 0,C 5) 121.19 0.000060 0.03 121.22 55. A(C 0,C 1,C 2) 119.72 0.000048 -0.01 119.71 56. A(C 0,C 1,C 11) 117.58 -0.000146 -0.03 117.55 57. A(C 2,C 1,C 11) 122.58 0.000092 0.04 122.62 58. A(C 3,C 2,H 15) 119.66 0.000157 -0.05 119.61 59. A(C 1,C 2,C 3) 120.24 -0.000089 0.02 120.26 60. A(C 1,C 2,H 15) 120.08 -0.000068 0.02 120.10 61. A(C 2,C 3,C 4) 120.99 0.000001 0.04 121.03 62. A(C 4,C 3,H 16) 118.89 -0.000014 -0.02 118.87 63. A(C 2,C 3,H 16) 120.11 0.000012 -0.02 120.09 64. A(C 5,C 4,C 9) 118.99 -0.000064 0.05 119.04 65. A(C 3,C 4,C 9) 122.14 0.000073 -0.08 122.05 66. A(C 3,C 4,C 5) 118.87 -0.000009 0.03 118.90 67. A(C 0,C 5,C 4) 118.88 -0.000006 -0.13 118.75 68. A(C 0,C 5,C 6) 122.02 -0.000061 0.28 122.29 69. A(C 4,C 5,C 6) 119.11 0.000067 -0.15 118.96 70. A(C 5,C 6,H 20) 119.24 -0.000037 -0.07 119.17 71. A(C 7,C 6,H 20) 120.23 -0.000030 0.02 120.25 72. A(H 20,C 6,H 38) 57.51 0.000037 -0.33 57.18 73. A(C 7,C 6,H 38) 135.06 -0.000060 -0.11 134.95 74. A(C 5,C 6,H 38) 79.94 -0.000032 0.25 80.19 75. A(C 5,C 6,C 7) 120.53 0.000067 0.05 120.58 76. A(C 6,C 7,H 19) 120.16 0.000019 0.00 120.16 77. A(C 6,C 7,C 8) 120.35 -0.000074 0.01 120.36 78. A(C 8,C 7,H 19) 119.49 0.000055 -0.01 119.48 79. A(C 9,C 8,H 18) 120.12 0.000007 -0.00 120.12 80. A(C 7,C 8,C 9) 120.38 -0.000004 0.00 120.39 81. A(C 7,C 8,H 18) 119.49 -0.000003 -0.00 119.49 82. A(C 4,C 9,C 8) 120.62 0.000009 0.04 120.65 83. A(C 4,C 9,H 17) 119.07 0.000010 -0.01 119.06 84. A(C 8,C 9,H 17) 120.31 -0.000019 -0.03 120.28 85. A(C 0,H 10,H 38) 101.48 0.000056 0.23 101.71 86. A(C 1,C 11,O 13) 117.05 0.000225 0.01 117.06 87. A(C 1,C 11,O 12) 121.92 -0.000210 0.01 121.93 88. A(O 12,C 11,O 13) 121.03 -0.000016 -0.02 121.00 89. A(C 11,O 13,H 14) 112.24 0.000136 0.02 112.25 90. A(H 38,H 20,O 39) 19.95 0.000067 -0.02 19.93 91. A(C 6,H 20,O 39) 107.96 -0.000033 0.30 108.25 92. A(C 6,H 20,H 38) 102.01 -0.000065 0.50 102.51 93. A(C 26,C 21,C 35) 118.09 -0.000333 0.02 118.11 94. A(C 22,C 21,C 35) 122.97 0.000358 0.00 122.98 95. A(C 22,C 21,C 26) 118.87 -0.000023 -0.03 118.84 96. A(C 23,C 22,C 33) 118.03 0.000071 -0.02 118.01 97. A(C 21,C 22,C 33) 121.49 0.000037 -0.02 121.46 98. A(C 21,C 22,C 23) 120.49 -0.000109 0.04 120.53 99. A(C 24,C 23,C 31) 119.98 -0.000240 0.01 119.99 100. A(C 22,C 23,C 31) 119.53 0.000160 0.00 119.53 101. A(C 22,C 23,C 24) 120.43 0.000079 -0.02 120.42 102. A(C 25,C 24,H 37) 120.20 -0.000005 0.00 120.21 103. A(C 23,C 24,H 37) 120.36 -0.000006 0.00 120.36 104. A(C 23,C 24,C 25) 119.42 0.000010 -0.00 119.42 105. A(C 26,C 25,C 29) 120.67 0.000057 0.01 120.68 106. A(C 24,C 25,C 29) 118.71 -0.000032 -0.03 118.68 107. A(C 24,C 25,C 26) 120.62 -0.000026 0.02 120.63 108. A(C 25,C 26,C 27) 117.85 -0.000039 -0.05 117.80 109. A(C 21,C 26,C 27) 121.97 -0.000031 0.06 122.03 110. A(C 21,C 26,C 25) 120.16 0.000067 -0.01 120.15 111. L(C 26,C 27,N 28,C 21, 2) 175.07 0.000028 -0.28 174.79 112. L(C 26,C 27,N 28,C 21, 1) 184.94 0.000035 0.11 185.05 113. L(C 25,C 29,N 30,C 24, 2) 181.69 -0.000054 0.07 181.76 114. L(C 25,C 29,N 30,C 24, 1) 178.19 -0.000022 -0.01 178.18 115. L(C 23,C 31,N 32,C 24, 2) 172.06 -0.000015 -0.14 171.91 116. L(C 23,C 31,N 32,C 24, 1) 180.73 -0.000142 -0.01 180.73 117. L(C 22,C 33,N 36,C 21, 2) 180.83 -0.000202 0.99 181.83 118. L(C 22,C 33,N 36,C 21, 1) 181.15 -0.000016 -0.11 181.04 119. A(O 34,C 35,O 39) 121.85 -0.000190 -0.06 121.79 120. A(C 21,C 35,O 39) 117.72 0.000355 0.12 117.84 121. A(C 21,C 35,O 34) 120.42 -0.000170 -0.06 120.36 122. A(C 0,H 38,C 6) 50.22 0.000023 -0.34 49.88 123. A(C 0,H 38,H 10) 22.52 -0.000152 -0.03 22.49 124. A(C 0,H 38,H 20) 60.24 0.000002 -0.37 59.86 125. A(C 0,H 38,O 39) 149.08 0.000129 -0.90 148.17 126. A(C 6,H 38,H 10) 59.39 -0.000038 -0.33 59.06 127. A(C 6,H 38,H 20) 20.48 0.000028 -0.17 20.31 128. A(C 6,H 38,O 39) 99.16 0.000091 -0.63 98.53 129. A(H 10,H 38,H 20) 60.55 -0.000014 -0.29 60.26 130. A(H 10,H 38,O 39) 151.27 0.000073 -0.02 151.25 131. A(H 20,H 38,O 39) 92.52 0.000076 -0.43 92.09 132. A(H 20,O 39,H 38) 67.53 -0.000144 0.44 67.98 133. A(H 20,O 39,C 35) 98.43 -0.000093 -0.25 98.19 134. A(C 35,O 39,H 38) 113.00 0.000275 -0.02 112.98 135. D(C 2,C 1,C 0,C 5) 3.93 -0.000085 0.03 3.96 136. D(C 2,C 1,C 0,H 38) 118.89 -0.000094 0.23 119.12 137. D(C 11,C 1,C 0,H 10) 1.46 -0.000161 0.09 1.55 138. D(C 2,C 1,C 0,H 10) -174.72 -0.000069 0.09 -174.63 139. D(C 11,C 1,C 0,C 5) -179.89 -0.000176 0.03 -179.87 140. D(C 3,C 2,C 1,C 0) -2.44 0.000029 -0.06 -2.49 141. D(H 15,C 2,C 1,C 0) 175.76 0.000045 -0.04 175.71 142. D(H 15,C 2,C 1,C 11) -0.22 0.000151 -0.05 -0.27 143. D(C 3,C 2,C 1,C 11) -178.42 0.000134 -0.06 -178.47 144. D(C 4,C 3,C 2,H 15) -178.96 0.000029 0.00 -178.95 145. D(H 16,C 3,C 2,C 1) 178.44 0.000001 0.04 178.47 146. D(H 16,C 3,C 2,H 15) 0.24 -0.000012 0.02 0.26 147. D(C 4,C 3,C 2,C 1) -0.76 0.000041 0.02 -0.74 148. D(C 5,C 4,C 3,C 2) 2.43 -0.000051 0.05 2.48 149. D(C 5,C 4,C 3,H 16) -176.78 -0.000011 0.03 -176.75 150. D(C 9,C 4,C 3,C 2) -177.99 -0.000039 0.09 -177.90 151. D(C 9,C 4,C 3,H 16) 2.81 0.000002 0.07 2.87 152. D(C 6,C 5,C 0,H 10) -3.63 0.000070 -0.17 -3.80 153. D(C 0,C 5,C 4,C 9) 179.44 -0.000021 -0.11 179.33 154. D(C 6,C 5,C 4,C 3) 179.07 -0.000021 0.06 179.13 155. D(C 6,C 5,C 4,C 9) -0.53 -0.000034 0.03 -0.51 156. D(C 0,C 5,C 4,C 3) -0.96 -0.000008 -0.07 -1.03 157. D(C 4,C 5,C 0,H 38) -134.10 0.000098 -0.14 -134.24 158. D(C 4,C 5,C 0,H 10) 176.40 0.000057 -0.03 176.37 159. D(C 6,C 5,C 0,C 1) 177.76 0.000090 -0.10 177.65 160. D(C 4,C 5,C 0,C 1) -2.22 0.000076 0.04 -2.18 161. D(H 38,C 6,C 5,C 0) -41.86 -0.000096 0.19 -41.67 162. D(H 20,C 6,C 5,C 0) 1.71 -0.000045 0.03 1.74 163. D(H 20,C 6,C 5,C 4) -178.32 -0.000031 -0.11 -178.43 164. D(C 7,C 6,C 5,C 4) 1.23 -0.000013 -0.01 1.21 165. D(C 7,C 6,C 5,C 0) -178.75 -0.000026 0.13 -178.62 166. D(H 19,C 7,C 6,H 20) -1.15 0.000021 0.07 -1.08 167. D(H 19,C 7,C 6,C 5) 179.31 0.000002 -0.03 179.28 168. D(C 8,C 7,C 6,H 38) -108.51 0.000067 -0.38 -108.89 169. D(C 8,C 7,C 6,H 20) 178.72 0.000058 0.08 178.80 170. D(C 8,C 7,C 6,C 5) -0.82 0.000039 -0.01 -0.83 171. D(H 18,C 8,C 7,H 19) -0.29 0.000002 -0.00 -0.29 172. D(H 18,C 8,C 7,C 6) 179.84 -0.000035 -0.01 179.82 173. D(C 9,C 8,C 7,H 19) 179.57 0.000022 0.04 179.61 174. D(C 9,C 8,C 7,C 6) -0.30 -0.000015 0.03 -0.28 175. D(H 17,C 9,C 8,H 18) 0.87 -0.000015 -0.02 0.86 176. D(C 4,C 9,C 8,H 18) -179.14 -0.000015 0.03 -179.11 177. D(C 4,C 9,C 8,C 7) 1.00 -0.000034 -0.01 0.98 178. D(H 17,C 9,C 4,C 5) 179.42 0.000059 0.03 179.45 179. D(H 17,C 9,C 4,C 3) -0.17 0.000046 -0.00 -0.17 180. D(H 17,C 9,C 8,C 7) -178.99 -0.000035 -0.06 -179.05 181. D(C 8,C 9,C 4,C 3) 179.85 0.000046 -0.05 179.80 182. D(C 8,C 9,C 4,C 5) -0.57 0.000059 -0.01 -0.58 183. D(H 38,H 10,C 0,C 5) 66.53 -0.000069 0.16 66.69 184. D(H 38,H 10,C 0,C 1) -114.81 -0.000085 0.09 -114.72 185. D(O 12,C 11,C 1,C 2) 152.37 0.000005 0.02 152.39 186. D(O 12,C 11,C 1,C 0) -23.69 0.000102 0.03 -23.67 187. D(O 13,C 11,C 1,C 2) -27.06 0.000075 -0.02 -27.08 188. D(O 13,C 11,C 1,C 0) 156.88 0.000171 -0.02 156.86 189. D(H 14,O 13,C 11,O 12) 163.69 0.000030 0.09 163.77 190. D(H 14,O 13,C 11,C 1) -16.88 -0.000041 0.13 -16.75 191. D(O 39,H 20,C 6,C 5) -73.30 -0.000092 -0.21 -73.50 192. D(O 39,H 20,C 6,C 7) 107.15 -0.000111 -0.30 106.85 193. D(O 39,H 20,C 6,H 38) -19.73 -0.000059 -0.08 -19.81 194. D(H 38,H 20,C 6,C 7) 126.89 -0.000052 -0.22 126.66 195. D(H 38,H 20,C 6,C 5) -53.56 -0.000033 -0.13 -53.69 196. D(C 23,C 22,C 21,C 35) 177.60 0.000055 -0.09 177.51 197. D(C 23,C 22,C 21,C 26) 0.55 0.000000 -0.05 0.50 198. D(C 33,C 22,C 21,C 35) -2.09 0.000094 -0.08 -2.17 199. D(C 33,C 22,C 21,C 26) -179.14 0.000039 -0.03 -179.17 200. D(C 31,C 23,C 22,C 33) -3.48 -0.000032 0.07 -3.41 201. D(C 31,C 23,C 22,C 21) 176.82 0.000006 0.09 176.91 202. D(C 24,C 23,C 22,C 33) 179.44 -0.000000 0.06 179.49 203. D(C 24,C 23,C 22,C 21) -0.26 0.000038 0.07 -0.19 204. D(H 37,C 24,C 23,C 31) 2.36 -0.000017 -0.04 2.32 205. D(H 37,C 24,C 23,C 22) 179.43 -0.000037 -0.02 179.41 206. D(C 25,C 24,C 23,C 31) -176.58 -0.000012 -0.05 -176.63 207. D(C 25,C 24,C 23,C 22) 0.49 -0.000031 -0.03 0.46 208. D(C 29,C 25,C 24,H 37) -0.92 -0.000046 -0.02 -0.94 209. D(C 29,C 25,C 24,C 23) 178.02 -0.000051 -0.01 178.02 210. D(C 26,C 25,C 24,H 37) -179.96 -0.000006 -0.04 -180.01 211. D(C 26,C 25,C 24,C 23) -1.02 -0.000012 -0.03 -1.05 212. D(C 27,C 26,C 25,C 29) 0.39 0.000021 0.01 0.39 213. D(C 27,C 26,C 25,C 24) 179.41 -0.000020 0.03 179.44 214. D(C 21,C 26,C 25,C 29) -177.70 0.000092 0.03 -177.67 215. D(C 21,C 26,C 25,C 24) 1.32 0.000051 0.06 1.38 216. D(C 27,C 26,C 21,C 35) 3.72 -0.000043 0.05 3.78 217. D(C 27,C 26,C 21,C 22) -179.08 0.000030 0.01 -179.07 218. D(C 25,C 26,C 21,C 35) -178.27 -0.000116 0.03 -178.24 219. D(C 25,C 26,C 21,C 22) -1.07 -0.000044 -0.02 -1.09 220. D(O 39,C 35,C 21,C 26) -140.79 0.000369 -0.39 -141.18 221. D(O 39,C 35,C 21,C 22) 42.14 0.000306 -0.35 41.79 222. D(O 34,C 35,C 21,C 26) 38.35 0.000073 -0.54 37.81 223. D(O 34,C 35,C 21,C 22) -138.72 0.000010 -0.50 -139.22 224. D(C 0,H 38,H 20,O 39) 164.58 0.000130 -0.75 163.83 225. D(C 6,H 38,H 20,O 39) 109.73 0.000033 -0.58 109.15 226. D(H 10,H 38,H 20,O 39) -169.46 -0.000044 -0.69 -170.15 227. D(H 10,H 38,H 20,C 6) 80.80 -0.000077 -0.11 80.70 228. D(C 6,H 38,H 10,C 0) -59.06 -0.000042 0.17 -58.90 229. D(H 20,H 38,H 10,C 0) -82.73 -0.000079 0.30 -82.43 230. D(O 39,H 38,H 10,C 0) -105.06 -0.000036 4.66 -100.40 231. D(H 10,H 38,C 6,C 5) 47.30 -0.000100 -0.17 47.13 232. D(H 20,H 38,C 6,C 7) -101.93 -0.000014 0.18 -101.76 233. D(H 20,H 38,C 6,C 5) 134.52 -0.000052 -0.10 134.42 234. D(O 39,H 38,C 6,H 20) 72.27 -0.000001 0.30 72.57 235. D(O 39,H 38,C 6,C 7) -29.66 -0.000015 0.48 -29.19 236. D(H 10,H 38,C 6,C 7) 170.84 -0.000062 0.11 170.95 237. D(O 39,H 38,C 6,C 5) -153.21 -0.000053 0.20 -153.01 238. D(H 10,H 38,C 0,C 1) 102.97 -0.000162 0.14 103.11 239. D(H 20,H 38,C 0,H 10) 84.29 0.000008 0.11 84.40 240. D(O 39,H 38,H 20,C 6) -109.73 -0.000033 0.58 -109.15 241. D(H 20,H 38,C 0,C 5) -43.60 -0.000115 0.33 -43.27 242. D(H 20,H 38,C 0,C 1) -172.75 -0.000154 0.25 -172.49 243. D(O 39,H 38,C 0,H 10) 115.40 -0.000150 -0.88 114.53 244. D(C 0,H 38,H 20,C 6) 54.85 0.000097 -0.17 54.68 245. D(O 39,H 38,C 0,C 5) -12.49 -0.000272 -0.66 -13.15 246. D(O 39,H 38,C 0,C 1) -141.63 -0.000312 -0.74 -142.36 247. D(H 20,O 39,H 38,C 6) -19.49 -0.000028 0.24 -19.25 248. D(H 20,O 39,H 38,H 10) 19.34 -0.000038 -4.09 15.25 249. D(C 35,O 39,H 38,C 6) 70.33 -0.000311 0.03 70.37 250. D(C 35,O 39,H 38,H 10) 109.16 -0.000321 -4.30 104.87 251. D(C 35,O 39,H 38,H 20) 89.82 -0.000283 -0.21 89.61 252. D(H 20,O 39,C 35,O 34) -109.61 -0.000055 0.11 -109.51 253. D(H 20,O 39,C 35,C 21) 69.51 -0.000355 -0.05 69.46 254. D(H 38,O 39,C 35,O 34) -178.71 0.000139 -0.34 -179.05 255. D(H 38,O 39,C 35,C 21) 0.41 -0.000161 -0.49 -0.08 256. D(C 35,O 39,H 38,C 0) 63.14 -0.000154 1.06 64.20 257. D(H 38,O 39,H 20,C 6) 75.42 -0.000034 0.73 76.16 258. D(C 35,O 39,H 20,H 38) -111.47 -0.000334 -0.35 -111.82 259. D(C 35,O 39,H 20,C 6) -36.05 -0.000367 0.38 -35.67 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.256 %) Internal coordinates : 0.000 s ( 0.484 %) B/P matrices and projection : 0.014 s (56.894 %) Hessian update/contruction : 0.002 s ( 7.498 %) Making the step : 0.007 s (26.283 %) Converting the step to Cartesian: 0.001 s ( 3.225 %) Storing new data : 0.000 s ( 0.176 %) Checking convergence : 0.000 s ( 0.268 %) Final printing : 0.001 s ( 4.900 %) Total time : 0.025 s Time for energy+gradient : 62.434 s Time for complete geometry iter : 62.831 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.148813 1.445863 1.996657 C -2.356574 0.789778 1.950526 C -2.386087 -0.629680 1.924175 C -1.216740 -1.343966 1.894322 C 0.042929 -0.685053 1.872859 C 0.075895 0.734616 1.935713 C 1.336136 1.399908 1.934278 C 2.500469 0.683419 1.848069 C 2.467280 -0.733875 1.776251 C 1.270812 -1.401172 1.798685 H -1.155532 2.529310 2.103382 C -3.609237 1.628220 2.017814 O -3.615068 2.723609 2.511959 O -4.733814 1.091544 1.507349 H -4.549625 0.334814 0.926663 H -3.338678 -1.156996 1.957071 H -1.241201 -2.433777 1.899770 H 1.247359 -2.490360 1.759946 H 3.401345 -1.289070 1.705169 H 3.459797 1.198065 1.836080 H 1.364901 2.486742 2.010032 C 0.465113 1.251503 -1.265651 C -0.914897 1.020181 -1.233882 C -1.419373 -0.290349 -1.273895 C -0.555984 -1.373678 -1.350939 C 0.818150 -1.152342 -1.377985 C 1.332981 0.153946 -1.349563 C 2.766511 0.312227 -1.367072 N 3.920222 0.333267 -1.345809 C 1.701991 -2.290434 -1.414996 N 2.381089 -3.224123 -1.425638 C -2.839128 -0.508310 -1.170231 N -3.971532 -0.665106 -1.008721 C -1.859275 2.107823 -1.165168 O 2.017719 2.885413 -1.973179 C 1.073173 2.645157 -1.279383 N -2.631055 2.964361 -1.093039 H -0.947092 -2.387487 -1.372549 H -0.223513 3.242957 0.032585 O 0.530539 3.573683 -0.480623 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.170941 2.732285 3.773134 1 C 6.0000 0 12.011 -4.453279 1.492463 3.685960 2 C 6.0000 0 12.011 -4.509050 -1.189922 3.636163 3 C 6.0000 0 12.011 -2.299306 -2.539728 3.579749 4 C 6.0000 0 12.011 0.081124 -1.294563 3.539190 5 C 6.0000 0 12.011 0.143420 1.388223 3.657968 6 C 6.0000 0 12.011 2.524932 2.645442 3.655255 7 C 6.0000 0 12.011 4.725201 1.291474 3.492345 8 C 6.0000 0 12.011 4.662483 -1.386822 3.356628 9 C 6.0000 0 12.011 2.401487 -2.647831 3.399022 10 H 1.0000 0 1.008 -2.183639 4.779704 3.974816 11 C 6.0000 0 12.011 -6.820470 3.076890 3.813115 12 O 8.0000 0 15.999 -6.831489 5.146875 4.746915 13 O 8.0000 0 15.999 -8.945611 2.062719 2.848477 14 H 1.0000 0 1.008 -8.597546 0.632707 1.751140 15 H 1.0000 0 1.008 -6.309186 -2.186406 3.698328 16 H 1.0000 0 1.008 -2.345530 -4.599172 3.590045 17 H 1.0000 0 1.008 2.357167 -4.706099 3.325815 18 H 1.0000 0 1.008 6.427610 -2.435989 3.222303 19 H 1.0000 0 1.008 6.538068 2.264016 3.469688 20 H 1.0000 0 1.008 2.579290 4.699261 3.798410 21 C 6.0000 0 12.011 0.878936 2.364998 -2.391734 22 C 6.0000 0 12.011 -1.728905 1.927863 -2.331699 23 C 6.0000 0 12.011 -2.682227 -0.548680 -2.407313 24 C 6.0000 0 12.011 -1.050658 -2.595875 -2.552905 25 C 6.0000 0 12.011 1.546079 -2.177611 -2.604014 26 C 6.0000 0 12.011 2.518968 0.290915 -2.550305 27 C 6.0000 0 12.011 5.227949 0.590023 -2.583392 28 N 7.0000 0 14.007 7.408146 0.629784 -2.543210 29 C 6.0000 0 12.011 3.216297 -4.328293 -2.673955 30 N 7.0000 0 14.007 4.499606 -6.092710 -2.694065 31 C 6.0000 0 12.011 -5.365174 -0.960567 -2.211415 32 N 7.0000 0 14.007 -7.505108 -1.256868 -1.906206 33 C 6.0000 0 12.011 -3.513521 3.983208 -2.201848 34 O 8.0000 0 15.999 3.812937 5.452640 -3.728767 35 C 6.0000 0 12.011 2.028003 4.998623 -2.417684 36 N 7.0000 0 14.007 -4.971973 5.601831 -2.065544 37 H 1.0000 0 1.008 -1.789745 -4.511697 -2.593742 38 H 1.0000 0 1.008 -0.422378 6.128301 0.061577 39 O 8.0000 0 15.999 1.002574 6.753282 -0.908246 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375231845987 0.00000000 0.00000000 C 2 1 0 1.420008682939 119.72004881 0.00000000 C 3 2 1 1.370572045117 120.24037649 357.56855863 C 4 3 2 1.421756880295 120.97818685 359.23698548 C 1 2 3 1.417566186339 121.19377667 3.92163205 C 6 1 2 1.425070153771 121.99402259 177.72803415 C 7 6 1 1.369838688741 120.50055656 181.28500331 C 8 7 6 1.419500008981 120.36747064 359.18797719 C 9 8 7 1.370154660862 120.38810272 359.69254508 H 1 2 3 1.088712133768 118.20536517 185.22623141 C 2 1 3 1.508867095486 117.54909364 176.23764440 O 12 2 1 1.201703150485 121.92996342 336.30108035 O 12 2 1 1.346576362531 117.06255177 156.83168301 H 14 12 2 0.971473674284 112.25333239 343.24635826 H 3 2 1 1.089299878530 120.10024584 175.77575088 H 4 3 2 1.090098699734 120.11704217 178.44134211 H 10 9 8 1.090129606378 120.31858877 181.00525977 H 9 8 7 1.088931210936 119.49238376 179.82298267 H 8 7 6 1.088721547164 120.15916394 179.30671675 H 7 6 1 1.089850759361 119.26350301 1.73289314 C 6 1 2 3.266097992604 93.76656070 97.62469527 C 22 6 1 1.399623489923 80.45027328 320.47334047 C 23 22 6 1.404844144857 120.50393497 275.28740160 C 24 23 22 1.387435808302 120.43179973 359.73917440 C 25 24 23 1.392108350562 119.41889292 0.49329866 C 22 6 1 1.401737631720 90.48945423 201.27921597 C 27 22 6 1.442348720245 122.01584323 260.27805165 N 28 27 22 1.154098631531 174.46026447 157.96387825 C 26 25 24 1.441457138891 118.69900289 178.04115485 N 30 26 25 1.154583519985 177.96504131 332.86904023 C 24 23 22 1.440123903070 119.54826178 176.79497578 N 32 24 23 1.154560254184 175.99741558 286.30027375 C 23 22 6 1.442059946336 121.47533172 95.54298461 O 22 6 1 2.362380679834 118.77291977 103.35593952 C 35 22 6 1.196345536707 33.74909843 307.15013588 N 34 23 22 1.155207011768 178.64880406 219.07768481 H 25 24 23 1.086849406721 120.36523079 179.43177438 H 36 35 22 1.939076788043 149.14083659 178.47977596 O 39 36 35 0.970235435696 39.42002262 0.90247993 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598811559562 0.00000000 0.00000000 C 2 1 0 2.683427518545 119.72004881 0.00000000 C 3 2 1 2.590005812079 120.24037649 357.56855863 C 4 3 2 2.686731132776 120.97818685 359.23698548 C 1 2 3 2.678811868889 121.19377667 3.92163205 C 6 1 2 2.692992312253 121.99402259 177.72803415 C 7 6 1 2.588619969371 120.50055656 181.28500331 C 8 7 6 2.682466264073 120.36747064 359.18797719 C 9 8 7 2.589217070146 120.38810272 359.69254508 H 1 2 3 2.057367771499 118.20536517 185.22623141 C 2 1 3 2.851345582954 117.54909364 176.23764440 O 12 2 1 2.270889848687 121.92996342 336.30108035 O 12 2 1 2.544660543596 117.06255177 156.83168301 H 14 12 2 1.835819190712 112.25333239 343.24635826 H 3 2 1 2.058478448136 120.10024584 175.77575088 H 4 3 2 2.059988001441 120.11704217 178.44134211 H 10 9 8 2.060046406534 120.31858877 181.00525977 H 9 8 7 2.057781767349 119.49238376 179.82298267 H 8 7 6 2.057385560239 120.15916394 179.30671675 H 7 6 1 2.059519462039 119.26350301 1.73289314 C 6 1 2 6.172030732571 93.76656070 97.62469527 C 22 6 1 2.644905086557 80.45027328 320.47334047 C 23 22 6 2.654770694623 120.50393497 275.28740160 C 24 23 22 2.621873706087 120.43179973 359.73917440 C 25 24 23 2.630703531308 119.41889292 0.49329866 C 22 6 1 2.648900235562 90.48945423 201.27921597 C 27 22 6 2.725644070875 122.01584323 260.27805165 N 28 27 22 2.180930345126 174.46026447 157.96387825 C 26 25 24 2.723959226289 118.69900289 178.04115485 N 30 26 25 2.181846651510 177.96504131 332.86904023 C 24 23 22 2.721439775717 119.54826178 176.79497578 N 32 24 23 2.181802685518 175.99741558 286.30027375 C 23 22 6 2.725098367272 121.47533172 95.54298461 O 22 6 1 4.464252508954 118.77291977 103.35593952 C 35 22 6 2.260765425915 33.74909843 307.15013588 N 34 23 22 2.183024880227 178.64880406 219.07768481 H 25 24 23 2.053847727517 120.36523079 179.43177438 H 36 35 22 3.664324082045 149.14083659 178.47977596 O 39 36 35 1.833479258891 39.42002262 0.90247993 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18258 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48144 la=0 lb=0: 4888 shell pairs la=1 lb=0: 6572 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2482 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.222337934862 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.282e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209804 Total number of batches ... 3295 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26497 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59214 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129870 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3129049503186252 0.00e+00 1.86e-04 1.71e-03 6.91e-03 0.700 4.0 2 -1364.3130095042670291 -1.05e-04 1.60e-04 1.51e-03 5.70e-03 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3130951377734164 -8.56e-05 1.41e-04 1.41e-03 4.56e-03 0.700 1.8 4 -1364.3131621675811402 -6.70e-05 3.72e-04 3.80e-03 3.44e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -1364.3133540051076125 -1.92e-04 4.92e-05 3.85e-04 4.17e-04 2.0 *** Restarting incremental Fock matrix formation *** 6 -1364.3133558933113818 -1.89e-06 2.92e-05 2.06e-04 5.25e-05 4.1 7 -1364.3133563197652620 -4.26e-07 1.99e-05 1.42e-04 1.92e-05 2.7 8 -1364.3133563981109546 -7.83e-08 4.81e-06 5.10e-05 1.11e-05 2.6 9 -1364.3133564040590500 -5.95e-09 2.85e-06 2.30e-05 7.63e-06 2.3 10 -1364.3133564083045712 -4.25e-09 1.02e-06 9.27e-06 1.86e-06 2.2 11 -1364.3133564088911953 -5.87e-10 5.74e-07 5.28e-06 1.93e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.884 sec) Old exchange energy : -55.875220701 Eh New exchange energy : -55.875287534 Eh Exchange energy change after final integration : -0.000066833 Eh Total energy after final integration : -1364.313423242 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31342324202024 Eh -37124.85564 eV Components: Nuclear Repulsion : 2842.22233793486157 Eh 77340.80175 eV Electronic Energy : -4206.53569434364636 Eh -114465.65556 eV One Electron Energy: -7499.01287183981822 Eh -204058.51438 eV Two Electron Energy: 3292.47717749617186 Eh 89592.85881 eV Virial components: Potential Energy : -2721.73130414357092 Eh -74062.07403 eV Kinetic Energy : 1357.41788090155092 Eh 36937.21839 eV Virial Ratio : 2.00507989649870 DFT components: N(Alpha) : 100.999677246724 electrons N(Beta) : 100.999677246724 electrons N(Total) : 201.999354493447 electrons E(X) : -120.659391914645 Eh E(C) : -8.585448282787 Eh E(XC) : -129.244840197432 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.8662e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 5.2849e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 5.7427e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 4.1728e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.9348e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.2518e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 37.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6158, 0.9648, 0.2407) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111020511 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424443752612 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.9 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000128017 0.000667637 0.001318737 2 C : -0.000602841 0.000187190 0.001159060 3 C : -0.000534820 -0.000816081 0.001064625 4 C : -0.000464546 -0.001105073 0.001074038 5 C : 0.000052202 -0.000709154 0.001344615 6 C : 0.000204350 0.000399092 0.001454475 7 C : 0.000730626 0.000738396 0.001270369 8 C : 0.000981401 0.000302624 0.001028260 9 C : 0.000939337 -0.000409297 0.001036329 10 C : 0.000589934 -0.000945872 0.001145574 11 H : -0.000038743 0.000289084 0.000239758 12 C : -0.000857441 0.000494208 0.000576788 13 O : -0.000389391 0.000561928 0.000434933 14 O : -0.000893508 0.000110119 0.000214522 15 H : -0.000292001 0.000085328 0.000053398 16 H : -0.000177253 -0.000247892 0.000161411 17 H : -0.000113698 -0.000299484 0.000137558 18 H : 0.000104243 -0.000289727 0.000181938 19 H : 0.000234311 -0.000126800 0.000128719 20 H : 0.000225141 0.000116771 0.000126456 21 H : 0.000169165 0.000245643 0.000214894 22 C : 0.000193606 0.000630813 -0.001242182 23 C : -0.000446900 0.000323951 -0.001348489 24 C : -0.000555459 -0.000465601 -0.001335289 25 C : -0.000331725 -0.000916078 -0.001124364 26 C : 0.000106872 -0.000769705 -0.001152356 27 C : 0.000488172 -0.000099130 -0.001292602 28 C : 0.001185924 0.000100612 -0.000839219 29 N : 0.001230167 0.000095800 -0.000441074 30 C : 0.000354850 -0.001087528 -0.000663001 31 N : 0.000407427 -0.000958188 -0.000274360 32 C : -0.000938175 -0.000611836 -0.001009709 33 N : -0.001059390 -0.000614695 -0.000705541 34 C : -0.000697285 0.000970530 -0.000964908 35 O : 0.000352002 0.000768752 -0.000486022 36 C : 0.000389140 0.001121092 -0.000551527 37 N : -0.000659570 0.001024566 -0.000660942 38 H : -0.000104412 -0.000295118 -0.000152806 39 H : 0.000129630 0.000430889 -0.000110469 40 O : 0.000216675 0.001102236 -0.000011596 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0076486194 RMS gradient ... 0.0006982202 MAX gradient ... 0.0014544753 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000611032 0.001502895 0.000138782 2 C : 0.000066930 0.000148919 0.000026565 3 C : 0.000024516 -0.000106367 -0.000000116 4 C : -0.000040826 -0.000002688 0.000002737 5 C : 0.000023219 0.000064890 -0.000002579 6 C : -0.000173679 0.000140459 -0.000049321 7 C : -0.000476095 0.000133714 0.000035612 8 C : -0.000016896 -0.000020670 -0.000017035 9 C : 0.000000190 -0.000043862 -0.000012855 10 C : -0.000036984 0.000023402 -0.000008322 11 H : -0.000060444 -0.001869661 -0.000253761 12 C : -0.000020164 -0.000041991 0.000066681 13 O : 0.000005535 0.000046801 -0.000011201 14 O : 0.000024232 0.000002931 -0.000037692 15 H : -0.000028639 -0.000042400 0.000024640 16 H : -0.000011625 0.000030837 0.000001435 17 H : -0.000000705 -0.000000318 0.000000935 18 H : -0.000002959 -0.000009815 0.000011420 19 H : -0.000005023 -0.000005776 -0.000001188 20 H : -0.000011443 0.000011192 0.000001561 21 H : 0.000058357 -0.000005524 -0.000016951 22 C : 0.000029373 -0.000032755 -0.000014233 23 C : -0.000027905 0.000034969 -0.000053434 24 C : -0.000011532 0.000007117 0.000061088 25 C : 0.000042156 -0.000003303 0.000004871 26 C : -0.000028741 -0.000001710 -0.000055844 27 C : -0.000033696 -0.000001043 0.000025908 28 C : -0.000005257 0.000016458 0.000020646 29 N : -0.000002277 0.000005654 -0.000005842 30 C : 0.000006204 0.000009650 0.000093081 31 N : -0.000004564 -0.000002383 -0.000062923 32 C : 0.000008011 -0.000033836 -0.000107095 33 N : 0.000002621 0.000040923 0.000056502 34 C : -0.000019136 -0.000037311 0.000136195 35 O : 0.000013000 -0.000004176 0.000002208 36 C : 0.000068839 -0.000082048 0.000006331 37 N : -0.000000235 0.000024213 -0.000106174 38 H : 0.000004537 0.000004777 0.000001219 39 H : -0.000200126 -0.000307139 0.000483200 40 O : 0.000230202 0.000404975 -0.000385049 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001886732 0.0001466613 0.0001399747 Norm of the Cartesian gradient ... 0.0027221579 RMS gradient ... 0.0002484979 MAX gradient ... 0.0018696610 ------- TIMINGS ------- Total SCF gradient time .... 17.477 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.946 sec ( 5.4%) COSX gradient .... 14.933 sec ( 85.4%) XC gradient .... 1.417 sec ( 8.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.7 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424443753 Eh Current gradient norm .... 0.002722158 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.995088522 Lowest eigenvalues of augmented Hessian: -0.000023342 0.000400257 0.000541476 0.001230029 0.001522193 Length of the computed step .... 0.099477640 The final length of the internal step .... 0.099477640 Converting the step to Cartesian space: Initial RMS(Int)= 0.0061812398 Transforming coordinates: Iter 0: RMS(Cart)= 0.0086400723 RMS(Int)= 0.0059069561 Iter 5: RMS(Cart)= 0.0000449863 RMS(Int)= 0.0000293964 Iter 10: RMS(Cart)= 0.0000014016 RMS(Int)= 0.0000009162 done Storing new coordinates .... done The predicted energy change is .... -0.000011786 Previously predicted energy change .... -0.000014393 Actually observed energy change .... -0.000019003 Ratio of predicted to observed change .... 1.320300539 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000190027 0.0000050000 NO RMS gradient 0.0001073817 0.0001000000 NO MAX gradient 0.0012582134 0.0003000000 NO RMS step 0.0061812398 0.0020000000 NO MAX step 0.0418955656 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0222 Max(Angles) 1.61 Max(Dihed) 1.61 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3752 -0.000032 0.0001 1.3753 2. B(C 2,C 1) 1.4200 0.000017 -0.0002 1.4198 3. B(C 3,C 2) 1.3706 -0.000095 -0.0001 1.3705 4. B(C 4,C 3) 1.4218 -0.000004 -0.0001 1.4216 5. B(C 5,C 4) 1.4214 -0.000010 0.0002 1.4217 6. B(C 5,C 0) 1.4176 -0.000280 0.0005 1.4181 7. B(C 6,C 5) 1.4251 -0.000219 0.0004 1.4254 8. B(C 7,C 6) 1.3698 0.000005 -0.0000 1.3698 9. B(C 8,C 7) 1.4195 0.000036 -0.0001 1.4194 10. B(C 9,C 8) 1.3702 -0.000016 -0.0002 1.3700 11. B(C 9,C 4) 1.4234 -0.000048 0.0000 1.4234 12. B(H 10,C 0) 1.0887 -0.001258 0.0020 1.0907 13. B(C 11,C 1) 1.5089 0.000001 0.0001 1.5089 14. B(O 12,C 11) 1.2017 0.000039 -0.0001 1.2016 15. B(O 13,C 11) 1.3466 0.000024 0.0001 1.3466 16. B(H 14,O 13) 0.9715 0.000013 -0.0001 0.9714 17. B(H 15,C 2) 1.0893 -0.000003 0.0000 1.0893 18. B(H 16,C 3) 1.0901 -0.000000 0.0000 1.0901 19. B(H 17,C 9) 1.0901 0.000010 -0.0000 1.0901 20. B(H 18,C 8) 1.0889 -0.000002 0.0000 1.0889 21. B(H 19,C 7) 1.0887 -0.000005 0.0000 1.0887 22. B(H 20,C 6) 1.0899 -0.000064 0.0000 1.0899 23. B(C 22,C 21) 1.3996 0.000013 -0.0000 1.3996 24. B(C 23,C 22) 1.4048 -0.000015 -0.0001 1.4048 25. B(C 24,C 23) 1.3874 0.000022 0.0000 1.3875 26. B(C 25,C 24) 1.3921 -0.000024 0.0000 1.3921 27. B(C 26,C 25) 1.4044 -0.000008 0.0001 1.4044 28. B(C 26,C 21) 1.4017 -0.000048 0.0001 1.4018 29. B(C 27,C 26) 1.4423 -0.000005 0.0000 1.4424 30. B(N 28,C 27) 1.1541 -0.000002 0.0000 1.1541 31. B(C 29,C 25) 1.4415 -0.000003 0.0000 1.4415 32. B(C 29,H 17) 3.2136 -0.000015 -0.0054 3.2082 33. B(N 30,C 29) 1.1546 0.000001 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 -0.000020 0.0000 1.4402 35. B(N 32,H 15) 3.0722 0.000018 -0.0038 3.0684 36. B(N 32,C 31) 1.1546 -0.000001 0.0000 1.1546 37. B(C 33,C 22) 1.4421 0.000003 0.0000 1.4421 38. B(C 35,O 34) 1.1963 0.000009 0.0000 1.1964 39. B(C 35,C 21) 1.5206 -0.000005 -0.0000 1.5206 40. B(N 36,C 33) 1.1552 0.000011 -0.0000 1.1552 41. B(H 37,C 24) 1.0868 -0.000006 0.0000 1.0869 42. B(H 38,C 0) 2.8184 -0.000320 0.0021 2.8205 43. B(H 38,C 6) 3.0734 -0.000212 0.0151 3.0884 44. B(H 38,H 10) 2.3804 0.000083 0.0084 2.3888 45. B(H 38,H 20) 2.6467 -0.000162 0.0222 2.6689 46. B(O 39,H 20) 2.8427 0.000192 0.0085 2.8512 47. B(O 39,H 38) 0.9702 0.000369 -0.0005 0.9697 48. B(O 39,C 35) 1.3396 0.000065 -0.0003 1.3393 49. A(C 1,C 0,H 38) 124.69 -0.000043 -0.55 124.15 50. A(C 5,C 0,H 10) 120.59 0.000132 -0.03 120.56 51. A(C 5,C 0,H 38) 90.36 0.000061 0.15 90.51 52. A(C 1,C 0,H 10) 118.21 -0.000087 0.05 118.25 53. A(H 10,C 0,H 38) 55.65 0.000057 0.34 56.00 54. A(C 1,C 0,C 5) 121.19 -0.000045 -0.02 121.18 55. A(C 0,C 1,C 2) 119.72 0.000073 0.01 119.73 56. A(C 0,C 1,C 11) 117.55 0.000013 -0.00 117.55 57. A(C 2,C 1,C 11) 122.62 -0.000086 -0.01 122.61 58. A(C 3,C 2,H 15) 119.64 0.000060 -0.04 119.59 59. A(C 1,C 2,C 3) 120.24 -0.000042 0.00 120.24 60. A(C 1,C 2,H 15) 120.10 -0.000018 0.04 120.14 61. A(C 2,C 3,C 4) 120.98 -0.000058 0.00 120.98 62. A(C 4,C 3,H 16) 118.90 0.000030 0.00 118.90 63. A(C 2,C 3,H 16) 120.12 0.000027 -0.01 120.11 64. A(C 5,C 4,C 9) 119.00 0.000015 0.02 119.02 65. A(C 3,C 4,C 9) 122.14 -0.000051 -0.03 122.10 66. A(C 3,C 4,C 5) 118.87 0.000036 0.01 118.88 67. A(C 0,C 5,C 4) 118.88 0.000037 -0.02 118.86 68. A(C 0,C 5,C 6) 121.99 -0.000047 0.06 122.05 69. A(C 4,C 5,C 6) 119.13 0.000010 -0.04 119.09 70. A(C 5,C 6,H 20) 119.26 -0.000008 -0.03 119.23 71. A(C 7,C 6,H 20) 120.23 -0.000026 0.03 120.26 72. A(H 20,C 6,H 38) 57.21 0.000011 0.43 57.63 73. A(C 7,C 6,H 38) 134.91 -0.000007 -0.10 134.81 74. A(C 5,C 6,H 38) 80.32 -0.000005 -0.34 79.98 75. A(C 5,C 6,C 7) 120.50 0.000034 0.01 120.51 76. A(C 6,C 7,H 19) 120.16 -0.000008 -0.00 120.16 77. A(C 6,C 7,C 8) 120.37 -0.000016 0.01 120.38 78. A(C 8,C 7,H 19) 119.47 0.000024 -0.01 119.46 79. A(C 9,C 8,H 18) 120.12 0.000008 0.00 120.12 80. A(C 7,C 8,C 9) 120.39 -0.000033 -0.01 120.38 81. A(C 7,C 8,H 18) 119.49 0.000025 0.00 119.49 82. A(C 4,C 9,C 8) 120.61 -0.000010 0.00 120.61 83. A(C 4,C 9,H 17) 119.08 -0.000002 -0.00 119.07 84. A(C 8,C 9,H 17) 120.32 0.000012 0.00 120.32 85. A(C 0,H 10,H 38) 102.16 0.000184 -0.42 101.74 86. A(C 1,C 11,O 13) 117.06 -0.000028 -0.01 117.05 87. A(C 1,C 11,O 12) 121.93 0.000016 0.02 121.95 88. A(O 12,C 11,O 13) 121.01 0.000012 -0.01 121.00 89. A(C 11,O 13,H 14) 112.25 0.000053 -0.01 112.24 90. A(H 38,H 20,O 39) 19.95 0.000059 -0.05 19.90 91. A(C 6,H 20,O 39) 108.22 0.000031 -0.43 107.79 92. A(C 6,H 20,H 38) 102.54 -0.000015 -0.34 102.20 93. A(C 26,C 21,C 35) 118.00 0.000010 -0.02 117.98 94. A(C 22,C 21,C 35) 123.09 -0.000021 0.04 123.13 95. A(C 22,C 21,C 26) 118.84 0.000012 -0.01 118.83 96. A(C 23,C 22,C 33) 118.02 -0.000005 -0.00 118.02 97. A(C 21,C 22,C 33) 121.48 0.000024 -0.01 121.46 98. A(C 21,C 22,C 23) 120.50 -0.000019 0.02 120.52 99. A(C 24,C 23,C 31) 119.95 0.000038 0.01 119.96 100. A(C 22,C 23,C 31) 119.55 -0.000042 -0.00 119.54 101. A(C 22,C 23,C 24) 120.43 0.000004 -0.00 120.43 102. A(C 25,C 24,H 37) 120.21 -0.000002 0.00 120.21 103. A(C 23,C 24,H 37) 120.37 0.000004 0.00 120.37 104. A(C 23,C 24,C 25) 119.42 -0.000002 -0.01 119.41 105. A(C 26,C 25,C 29) 120.67 -0.000000 -0.01 120.66 106. A(C 24,C 25,C 29) 118.70 0.000005 -0.00 118.70 107. A(C 24,C 25,C 26) 120.62 -0.000005 0.01 120.63 108. A(C 25,C 26,C 27) 117.79 0.000027 -0.03 117.76 109. A(C 21,C 26,C 27) 122.02 -0.000037 0.03 122.05 110. A(C 21,C 26,C 25) 120.17 0.000011 -0.01 120.16 111. L(C 26,C 27,N 28,C 21, 2) 174.79 0.000002 -0.22 174.57 112. L(C 26,C 27,N 28,C 21, 1) 185.05 -0.000007 0.05 185.10 113. L(C 25,C 29,N 30,C 24, 2) 181.76 -0.000035 0.58 182.34 114. L(C 25,C 29,N 30,C 24, 1) 178.18 -0.000009 0.01 178.19 115. L(C 23,C 31,N 32,C 24, 2) 171.88 -0.000041 0.18 172.06 116. L(C 23,C 31,N 32,C 24, 1) 180.68 0.000064 -0.01 180.68 117. L(C 22,C 33,N 36,C 21, 2) 181.83 -0.000055 1.61 183.44 118. L(C 22,C 33,N 36,C 21, 1) 181.04 -0.000029 -0.02 181.01 119. A(O 34,C 35,O 39) 121.76 0.000056 -0.04 121.72 120. A(C 21,C 35,O 39) 117.90 -0.000103 0.08 117.98 121. A(C 21,C 35,O 34) 120.33 0.000047 -0.05 120.29 122. A(C 0,H 38,C 6) 49.69 -0.000057 -0.13 49.55 123. A(C 0,H 38,H 10) 22.19 -0.000241 0.08 22.26 124. A(C 0,H 38,H 20) 59.62 -0.000063 -0.25 59.37 125. A(C 0,H 38,O 39) 147.26 0.000101 -0.81 146.45 126. A(C 6,H 38,H 10) 58.71 -0.000158 -0.24 58.47 127. A(C 6,H 38,H 20) 20.25 0.000003 -0.09 20.17 128. A(C 6,H 38,O 39) 97.89 0.000147 -0.85 97.04 129. A(H 10,H 38,H 20) 59.96 -0.000077 -0.41 59.55 130. A(H 10,H 38,O 39) 150.07 0.000090 -1.40 148.67 131. A(H 20,H 38,O 39) 91.50 0.000122 -0.80 90.70 132. A(H 20,O 39,H 38) 68.55 -0.000181 0.84 69.39 133. A(H 20,O 39,C 35) 97.96 0.000033 -0.01 97.96 134. A(C 35,O 39,H 38) 113.20 -0.000078 0.16 113.36 135. D(C 2,C 1,C 0,C 5) 3.92 -0.000001 0.06 3.98 136. D(C 2,C 1,C 0,H 38) 119.27 0.000005 -0.25 119.01 137. D(C 11,C 1,C 0,H 10) 1.46 0.000012 0.06 1.53 138. D(C 2,C 1,C 0,H 10) -174.77 0.000019 0.04 -174.74 139. D(C 11,C 1,C 0,C 5) -179.84 -0.000008 0.09 -179.75 140. D(C 3,C 2,C 1,C 0) -2.43 0.000007 -0.02 -2.45 141. D(H 15,C 2,C 1,C 0) 175.78 0.000008 -0.02 175.75 142. D(H 15,C 2,C 1,C 11) -0.26 0.000011 -0.05 -0.31 143. D(C 3,C 2,C 1,C 11) -178.47 0.000010 -0.04 -178.51 144. D(C 4,C 3,C 2,H 15) -178.98 -0.000001 -0.04 -179.02 145. D(H 16,C 3,C 2,C 1) 178.44 -0.000010 -0.01 178.43 146. D(H 16,C 3,C 2,H 15) 0.23 -0.000009 -0.00 0.22 147. D(C 4,C 3,C 2,C 1) -0.76 -0.000001 -0.05 -0.81 148. D(C 5,C 4,C 3,C 2) 2.44 -0.000009 0.06 2.50 149. D(C 5,C 4,C 3,H 16) -176.78 -0.000001 0.03 -176.75 150. D(C 9,C 4,C 3,C 2) -177.95 -0.000022 0.08 -177.87 151. D(C 9,C 4,C 3,H 16) 2.83 -0.000014 0.05 2.88 152. D(C 6,C 5,C 0,H 10) -3.61 0.000009 -0.08 -3.69 153. D(C 0,C 5,C 4,C 9) 179.41 0.000027 -0.04 179.37 154. D(C 6,C 5,C 4,C 3) 179.09 -0.000024 0.04 179.13 155. D(C 6,C 5,C 4,C 9) -0.53 -0.000012 0.02 -0.51 156. D(C 0,C 5,C 4,C 3) -0.97 0.000014 -0.02 -0.99 157. D(C 4,C 5,C 0,H 38) -134.21 0.000022 0.54 -133.67 158. D(C 4,C 5,C 0,H 10) 176.46 -0.000031 -0.02 176.44 159. D(C 6,C 5,C 0,C 1) 177.73 0.000032 -0.10 177.63 160. D(C 4,C 5,C 0,C 1) -2.21 -0.000008 -0.04 -2.25 161. D(H 38,C 6,C 5,C 0) -41.76 -0.000033 -0.24 -42.01 162. D(H 20,C 6,C 5,C 0) 1.73 -0.000016 0.06 1.79 163. D(H 20,C 6,C 5,C 4) -178.33 0.000024 -0.01 -178.34 164. D(C 7,C 6,C 5,C 4) 1.22 0.000006 0.01 1.23 165. D(C 7,C 6,C 5,C 0) -178.71 -0.000034 0.07 -178.65 166. D(H 19,C 7,C 6,H 20) -1.15 -0.000013 -0.01 -1.16 167. D(H 19,C 7,C 6,C 5) 179.31 0.000005 -0.03 179.28 168. D(C 8,C 7,C 6,H 38) -108.97 -0.000019 0.62 -108.35 169. D(C 8,C 7,C 6,H 20) 178.74 -0.000011 -0.01 178.72 170. D(C 8,C 7,C 6,C 5) -0.81 0.000007 -0.02 -0.84 171. D(H 18,C 8,C 7,H 19) -0.29 0.000002 0.01 -0.29 172. D(H 18,C 8,C 7,C 6) 179.82 0.000001 0.01 179.83 173. D(C 9,C 8,C 7,H 19) 179.57 -0.000012 0.01 179.59 174. D(C 9,C 8,C 7,C 6) -0.31 -0.000013 0.01 -0.29 175. D(H 17,C 9,C 8,H 18) 0.87 0.000011 -0.01 0.87 176. D(C 4,C 9,C 8,H 18) -179.13 -0.000008 0.02 -179.11 177. D(C 4,C 9,C 8,C 7) 1.00 0.000006 0.01 1.01 178. D(H 17,C 9,C 4,C 5) 179.43 -0.000013 -0.00 179.42 179. D(H 17,C 9,C 4,C 3) -0.18 -0.000001 -0.02 -0.21 180. D(H 17,C 9,C 8,C 7) -178.99 0.000025 -0.01 -179.01 181. D(C 8,C 9,C 4,C 3) 179.82 0.000018 -0.05 179.77 182. D(C 8,C 9,C 4,C 5) -0.57 0.000005 -0.03 -0.60 183. D(H 38,H 10,C 0,C 5) 66.73 0.000016 0.58 67.31 184. D(H 38,H 10,C 0,C 1) -114.57 -0.000007 0.60 -113.96 185. D(O 12,C 11,C 1,C 2) 152.42 0.000045 -0.22 152.20 186. D(O 12,C 11,C 1,C 0) -23.70 0.000046 -0.25 -23.95 187. D(O 13,C 11,C 1,C 2) -27.05 0.000026 -0.22 -27.27 188. D(O 13,C 11,C 1,C 0) 156.83 0.000026 -0.25 156.58 189. D(H 14,O 13,C 11,O 12) 163.77 0.000029 0.30 164.07 190. D(H 14,O 13,C 11,C 1) -16.75 0.000049 0.30 -16.46 191. D(O 39,H 20,C 6,C 5) -73.67 -0.000064 0.06 -73.61 192. D(O 39,H 20,C 6,C 7) 106.78 -0.000047 0.05 106.83 193. D(O 39,H 20,C 6,H 38) -19.85 -0.000051 0.04 -19.81 194. D(H 38,H 20,C 6,C 7) 126.63 0.000004 0.01 126.64 195. D(H 38,H 20,C 6,C 5) -53.82 -0.000014 0.02 -53.80 196. D(C 23,C 22,C 21,C 35) 177.57 0.000020 -0.06 177.51 197. D(C 23,C 22,C 21,C 26) 0.54 0.000015 -0.04 0.50 198. D(C 33,C 22,C 21,C 35) -2.18 0.000038 -0.12 -2.30 199. D(C 33,C 22,C 21,C 26) -179.20 0.000032 -0.11 -179.31 200. D(C 31,C 23,C 22,C 33) -3.45 -0.000033 0.05 -3.40 201. D(C 31,C 23,C 22,C 21) 176.79 -0.000016 -0.01 176.78 202. D(C 24,C 23,C 22,C 33) 179.49 -0.000037 0.10 179.59 203. D(C 24,C 23,C 22,C 21) -0.26 -0.000020 0.03 -0.23 204. D(H 37,C 24,C 23,C 31) 2.39 0.000009 0.03 2.42 205. D(H 37,C 24,C 23,C 22) 179.43 0.000010 -0.02 179.42 206. D(C 25,C 24,C 23,C 31) -176.55 0.000003 0.06 -176.49 207. D(C 25,C 24,C 23,C 22) 0.49 0.000004 0.02 0.51 208. D(C 29,C 25,C 24,H 37) -0.90 0.000012 -0.05 -0.95 209. D(C 29,C 25,C 24,C 23) 178.04 0.000019 -0.08 177.96 210. D(C 26,C 25,C 24,H 37) -179.96 0.000011 -0.02 -179.98 211. D(C 26,C 25,C 24,C 23) -1.02 0.000017 -0.05 -1.07 212. D(C 27,C 26,C 25,C 29) 0.37 -0.000018 0.05 0.43 213. D(C 27,C 26,C 25,C 24) 179.42 -0.000017 0.02 179.44 214. D(C 21,C 26,C 25,C 29) -177.73 -0.000024 0.07 -177.66 215. D(C 21,C 26,C 25,C 24) 1.32 -0.000022 0.04 1.35 216. D(C 27,C 26,C 21,C 35) 3.74 -0.000006 0.04 3.78 217. D(C 27,C 26,C 21,C 22) -179.08 -0.000001 0.02 -179.05 218. D(C 25,C 26,C 21,C 35) -178.24 0.000002 0.02 -178.22 219. D(C 25,C 26,C 21,C 22) -1.06 0.000006 0.01 -1.05 220. D(O 39,C 35,C 21,C 26) -141.36 0.000023 -0.27 -141.64 221. D(O 39,C 35,C 21,C 22) 41.59 0.000018 -0.26 41.33 222. D(O 34,C 35,C 21,C 26) 37.65 0.000016 -0.34 37.30 223. D(O 34,C 35,C 21,C 22) -139.41 0.000010 -0.33 -139.73 224. D(C 0,H 38,H 20,O 39) 163.75 0.000103 -0.04 163.70 225. D(C 6,H 38,H 20,O 39) 109.02 0.000093 -0.23 108.79 226. D(H 10,H 38,H 20,O 39) -170.53 -0.000159 0.13 -170.40 227. D(H 10,H 38,H 20,C 6) 80.45 -0.000252 0.36 80.81 228. D(C 6,H 38,H 10,C 0) -59.03 -0.000053 -0.28 -59.31 229. D(H 20,H 38,H 10,C 0) -82.58 -0.000080 -0.26 -82.84 230. D(O 39,H 38,H 10,C 0) -101.83 0.000199 -0.10 -101.93 231. D(H 10,H 38,C 6,C 5) 47.00 -0.000211 0.37 47.38 232. D(H 20,H 38,C 6,C 7) -101.74 0.000025 -0.47 -102.21 233. D(H 20,H 38,C 6,C 5) 134.41 -0.000016 -0.09 134.33 234. D(O 39,H 38,C 6,H 20) 72.58 -0.000048 -0.06 72.52 235. D(O 39,H 38,C 6,C 7) -29.16 -0.000022 -0.53 -29.69 236. D(H 10,H 38,C 6,C 7) 170.85 -0.000170 -0.01 170.84 237. D(O 39,H 38,C 6,C 5) -153.01 -0.000063 -0.14 -153.15 238. D(H 10,H 38,C 0,C 1) 102.90 -0.000061 0.53 103.42 239. D(H 20,H 38,C 0,H 10) 84.31 0.000029 -0.46 83.85 240. D(O 39,H 38,H 20,C 6) -109.02 -0.000093 0.23 -108.79 241. D(H 20,H 38,C 0,C 5) -43.42 -0.000062 -0.12 -43.54 242. D(H 20,H 38,C 0,C 1) -172.79 -0.000032 0.06 -172.73 243. D(O 39,H 38,C 0,H 10) 115.47 -0.000091 -1.61 113.86 244. D(C 0,H 38,H 20,C 6) 54.73 0.000010 0.18 54.91 245. D(O 39,H 38,C 0,C 5) -12.27 -0.000183 -1.27 -13.54 246. D(O 39,H 38,C 0,C 1) -141.64 -0.000153 -1.08 -142.72 247. D(H 20,O 39,H 38,C 6) -19.29 0.000001 0.10 -19.19 248. D(H 20,O 39,H 38,H 10) 16.59 -0.000250 -0.24 16.35 249. D(C 35,O 39,H 38,C 6) 70.34 -0.000008 0.42 70.76 250. D(C 35,O 39,H 38,H 10) 106.22 -0.000260 0.08 106.30 251. D(C 35,O 39,H 38,H 20) 89.63 -0.000009 0.32 89.95 252. D(H 20,O 39,C 35,O 34) -109.44 -0.000068 0.42 -109.02 253. D(H 20,O 39,C 35,C 21) 69.55 -0.000075 0.35 69.91 254. D(H 38,O 39,C 35,O 34) -179.46 0.000116 -0.47 -179.93 255. D(H 38,O 39,C 35,C 21) -0.46 0.000108 -0.54 -1.01 256. D(C 35,O 39,H 38,C 0) 63.11 0.000107 1.37 64.48 257. D(H 38,O 39,H 20,C 6) 76.30 -0.000076 0.11 76.41 258. D(C 35,O 39,H 20,H 38) -111.86 0.000095 -0.13 -111.99 259. D(C 35,O 39,H 20,C 6) -35.56 0.000018 -0.01 -35.58 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.251 %) Internal coordinates : 0.000 s ( 0.479 %) B/P matrices and projection : 0.015 s (57.674 %) Hessian update/contruction : 0.002 s ( 7.101 %) Making the step : 0.007 s (26.219 %) Converting the step to Cartesian: 0.001 s ( 3.338 %) Storing new data : 0.000 s ( 0.173 %) Checking convergence : 0.000 s ( 0.263 %) Final printing : 0.001 s ( 4.493 %) Total time : 0.025 s Time for energy+gradient : 61.074 s Time for complete geometry iter : 61.483 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.147524 1.450338 2.001860 C -2.355475 0.794829 1.951735 C -2.385276 -0.624497 1.920486 C -1.216135 -1.339289 1.889600 C 0.043896 -0.681053 1.871033 C 0.077469 0.738315 1.939059 C 1.338424 1.402571 1.939976 C 2.502479 0.686230 1.851047 C 2.468502 -0.730831 1.774164 C 1.271598 -1.397560 1.794354 H -1.153450 2.535309 2.112975 C -3.608096 1.633407 2.019380 O -3.615949 2.725441 2.520530 O -4.730677 1.100336 1.500666 H -4.544392 0.344578 0.919566 H -3.337760 -1.152231 1.950473 H -1.241249 -2.429109 1.891496 H 1.247550 -2.486575 1.751547 H 3.402274 -1.286256 1.700911 H 3.462033 1.200497 1.840604 H 1.366502 2.488871 2.019874 C 0.463240 1.247178 -1.264955 C -0.916542 1.014423 -1.233714 C -1.420084 -0.296309 -1.276805 C -0.555836 -1.378835 -1.355767 C 0.818129 -1.156253 -1.381315 C 1.332049 0.150411 -1.350592 C 2.765557 0.309047 -1.367087 N 3.919250 0.329057 -1.343650 C 1.702967 -2.293605 -1.418376 N 2.383239 -3.226487 -1.422927 C -2.839673 -0.515483 -1.173135 N -3.972106 -0.673812 -1.013275 C -1.861718 2.101118 -1.160830 O 2.019001 2.881035 -1.965067 C 1.070698 2.641099 -1.276289 N -2.633566 2.955841 -1.070357 H -0.946120 -2.392940 -1.379412 H -0.236858 3.242337 0.023461 O 0.524822 3.569484 -0.480211 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.168506 2.740741 3.782967 1 C 6.0000 0 12.011 -4.451202 1.502010 3.688244 2 C 6.0000 0 12.011 -4.507519 -1.180127 3.629193 3 C 6.0000 0 12.011 -2.298162 -2.530889 3.570826 4 C 6.0000 0 12.011 0.082951 -1.287003 3.535740 5 C 6.0000 0 12.011 0.146395 1.395212 3.664290 6 C 6.0000 0 12.011 2.529255 2.650475 3.666024 7 C 6.0000 0 12.011 4.729000 1.296787 3.497972 8 C 6.0000 0 12.011 4.664792 -1.381071 3.352684 9 C 6.0000 0 12.011 2.402973 -2.641007 3.390837 10 H 1.0000 0 1.008 -2.179705 4.791040 3.992943 11 C 6.0000 0 12.011 -6.818314 3.086692 3.816075 12 O 8.0000 0 15.999 -6.833154 5.150337 4.763111 13 O 8.0000 0 15.999 -8.939685 2.079334 2.835847 14 H 1.0000 0 1.008 -8.587656 0.651158 1.737728 15 H 1.0000 0 1.008 -6.307452 -2.177401 3.685860 16 H 1.0000 0 1.008 -2.345621 -4.590351 3.574409 17 H 1.0000 0 1.008 2.357528 -4.698946 3.309944 18 H 1.0000 0 1.008 6.429366 -2.430672 3.214257 19 H 1.0000 0 1.008 6.542295 2.268610 3.478237 20 H 1.0000 0 1.008 2.582314 4.703284 3.817009 21 C 6.0000 0 12.011 0.875396 2.356824 -2.390418 22 C 6.0000 0 12.011 -1.732013 1.916982 -2.331383 23 C 6.0000 0 12.011 -2.683569 -0.559942 -2.412812 24 C 6.0000 0 12.011 -1.050378 -2.605621 -2.562028 25 C 6.0000 0 12.011 1.546040 -2.185001 -2.610307 26 C 6.0000 0 12.011 2.517209 0.284235 -2.552250 27 C 6.0000 0 12.011 5.226144 0.584015 -2.583420 28 N 7.0000 0 14.007 7.406308 0.621828 -2.539131 29 C 6.0000 0 12.011 3.218141 -4.334286 -2.680342 30 N 7.0000 0 14.007 4.503670 -6.097177 -2.688942 31 C 6.0000 0 12.011 -5.366204 -0.974122 -2.216904 32 N 7.0000 0 14.007 -7.506192 -1.273320 -1.914813 33 C 6.0000 0 12.011 -3.518138 3.970537 -2.193651 34 O 8.0000 0 15.999 3.815359 5.444368 -3.713439 35 C 6.0000 0 12.011 2.023326 4.990954 -2.411836 36 N 7.0000 0 14.007 -4.976718 5.585730 -2.022681 37 H 1.0000 0 1.008 -1.787909 -4.522001 -2.606712 38 H 1.0000 0 1.008 -0.447597 6.127129 0.044336 39 O 8.0000 0 15.999 0.991771 6.745347 -0.907466 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375263461903 0.00000000 0.00000000 C 2 1 0 1.419982462911 119.71314623 0.00000000 C 3 2 1 1.370683811777 120.25433510 357.55504951 C 4 3 2 1.421723225641 120.98469120 359.19564240 C 1 2 3 1.418283435791 121.18031782 3.97571830 C 6 1 2 1.425217942043 122.01599705 177.64829058 C 7 6 1 1.369699402849 120.53850970 181.32842157 C 8 7 6 1.419551866456 120.34782866 359.17831309 C 9 8 7 1.370223600159 120.38715765 359.69474766 H 1 2 3 1.090662062514 118.23545022 185.25618953 C 2 1 3 1.508923114363 117.55647130 176.26724927 O 12 2 1 1.201561892637 121.95214232 336.05257596 O 12 2 1 1.346631917656 117.04959175 156.58231669 H 14 12 2 0.971365070951 112.24421168 343.54364217 H 3 2 1 1.089324230025 120.13118106 175.75751134 H 4 3 2 1.090111326243 120.10968079 178.42905630 H 10 9 8 1.090120820612 120.31687743 180.99449230 H 9 8 7 1.088941802309 119.49075962 179.82046343 H 8 7 6 1.088725443580 120.17311933 179.28771771 H 7 6 1 1.089596237747 119.17701269 1.78035038 C 6 1 2 3.267026515908 93.85422956 97.22866686 C 22 6 1 1.399624116026 80.54935171 320.36330846 C 23 22 6 1.404788070242 120.52030669 275.00835895 C 24 23 22 1.387451621890 120.42802308 359.77091925 C 25 24 23 1.392111988660 119.41147250 0.50896479 C 22 6 1 1.401806901573 90.64358990 201.21701128 C 27 22 6 1.442352370123 122.04768551 260.50991674 N 28 27 22 1.154104563647 174.37681148 157.40820340 C 26 25 24 1.441486218535 118.69540219 177.95144822 N 30 26 25 1.154582322810 177.82490295 325.41393978 C 24 23 22 1.440145412248 119.54595589 176.77307154 N 32 24 23 1.154567917238 176.08409783 286.31677100 C 23 22 6 1.442073146427 121.46306904 95.19030585 O 22 6 1 2.362211276633 118.43513828 103.35951968 C 35 22 6 1.196354334392 33.75695936 306.92841915 N 34 23 22 1.155199583443 178.08214690 236.56822072 H 25 24 23 1.086871258094 120.36786148 179.41014675 H 36 35 22 1.939211329700 149.11173671 178.83757853 O 39 36 35 0.969983440874 39.38171703 0.06399032 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598871304985 0.00000000 0.00000000 C 2 1 0 2.683377969874 119.71314623 0.00000000 C 3 2 1 2.590217020458 120.25433510 357.55504951 C 4 3 2 2.686667534696 120.98469120 359.19564240 C 1 2 3 2.680167273923 121.18031782 3.97571830 C 6 1 2 2.693271591612 122.01599705 177.64829058 C 7 6 1 2.588356757180 120.53850970 181.32842157 C 8 7 6 2.682564260499 120.34782866 359.17831309 C 9 8 7 2.589347346535 120.38715765 359.69474766 H 1 2 3 2.061052602808 118.23545022 185.25618953 C 2 1 3 2.851451443289 117.55647130 176.26724927 O 12 2 1 2.270622910040 121.95214232 336.05257596 O 12 2 1 2.544765527566 117.04959175 156.58231669 H 14 12 2 1.835613960154 112.24421168 343.54364217 H 3 2 1 2.058524465792 120.13118106 175.75751134 H 4 3 2 2.060011862085 120.10968079 178.42905630 H 10 9 8 2.060029803843 120.31687743 180.99449230 H 9 8 7 2.057801782142 119.49075962 179.82046343 H 8 7 6 2.057392923398 120.17311933 179.28771771 H 7 6 1 2.059038485893 119.17701269 1.78035038 C 6 1 2 6.173785387326 93.85422956 97.22866686 C 22 6 1 2.644906269720 80.54935171 320.36330846 C 23 22 6 2.654664728957 120.52030669 275.00835895 C 24 23 22 2.621903589437 120.42802308 359.77091925 C 25 24 23 2.630710406316 119.41147250 0.50896479 C 22 6 1 2.649031136613 90.64358990 201.21701128 C 27 22 6 2.725650968144 122.04768551 260.50991674 N 28 27 22 2.180941555202 174.37681148 157.40820340 C 26 25 24 2.724014178854 118.69540219 177.95144822 N 30 26 25 2.181844389177 177.82490295 325.41393978 C 24 23 22 2.721480422171 119.54595589 176.77307154 N 32 24 23 2.181817166592 176.08409783 286.31677100 C 23 22 6 2.725123311829 121.46306904 95.19030585 O 22 6 1 4.463932383297 118.43513828 103.35951968 C 35 22 6 2.260782051130 33.75695936 306.92841915 N 34 23 22 2.183010842727 178.08214690 236.56822072 H 25 24 23 2.053889020628 120.36786148 179.41014675 H 36 35 22 3.664578328930 149.11173671 178.83757853 O 39 36 35 1.833003057690 39.38171703 0.06399032 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18254 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48131 la=0 lb=0: 4886 shell pairs la=1 lb=0: 6573 shell pairs la=1 lb=1: 2234 shell pairs la=2 lb=0: 2480 shell pairs la=2 lb=1: 1741 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.480672675737 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.284e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.013 sec Total time needed ... 0.044 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209810 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26497 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59208 Total number of batches ... 484 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129869 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3130043089781793 0.00e+00 1.54e-04 1.57e-03 6.35e-03 0.700 4.1 2 -1364.3130836064424329 -7.93e-05 1.37e-04 1.46e-03 5.16e-03 0.700 1.9 ***Turning on AO-DIIS*** 3 -1364.3131494764024865 -6.59e-05 1.24e-04 1.41e-03 4.08e-03 0.700 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -1364.3132016634021966 -5.22e-05 3.28e-04 3.80e-03 3.03e-03 1.9 *** Restarting incremental Fock matrix formation *** 5 -1364.3133547311613256 -1.53e-04 4.64e-05 3.82e-04 1.23e-04 4.1 6 -1364.3133564901968384 -1.76e-06 3.07e-05 2.07e-04 4.99e-05 3.0 7 -1364.3133568153448323 -3.25e-07 8.50e-06 7.18e-05 2.29e-05 2.7 8 -1364.3133568204152652 -5.07e-09 4.30e-06 2.79e-05 2.03e-05 2.5 9 -1364.3133568339749218 -1.36e-08 1.31e-06 9.71e-06 2.08e-06 2.3 10 -1364.3133568353200644 -1.35e-09 6.63e-07 4.82e-06 2.30e-06 2.1 11 -1364.3133568358066441 -4.87e-10 2.85e-07 2.73e-06 7.15e-07 2.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.707 sec) Old exchange energy : -55.875060393 Eh New exchange energy : -55.875126126 Eh Exchange energy change after final integration : -0.000065734 Eh Total energy after final integration : -1364.313422568 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31342256842299 Eh -37124.85562 eV Components: Nuclear Repulsion : 2842.48067267573742 Eh 77347.83139 eV Electronic Energy : -4206.79402951049360 Eh -114472.68522 eV One Electron Energy: -7499.53640431560143 Eh -204072.76042 eV Two Electron Energy: 3292.74237480510783 Eh 89600.07520 eV Virial components: Potential Energy : -2721.72844298156588 Eh -74061.99617 eV Kinetic Energy : 1357.41502041314288 Eh 36937.14055 eV Virial Ratio : 2.00508201401306 DFT components: N(Alpha) : 100.999662985302 electrons N(Beta) : 100.999662985302 electrons N(Total) : 201.999325970604 electrons E(X) : -120.658893574927 Eh E(C) : -8.585435734539 Eh E(XC) : -129.244329309466 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.8658e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 2.7333e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.8484e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 3.0313e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 7.1458e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.2926e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 39.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.0 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6159, 0.9630, 0.2425) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111029646 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424452214149 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.4 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000125430 0.000664941 0.001318871 2 C : -0.000602704 0.000184293 0.001160512 3 C : -0.000535938 -0.000816386 0.001066608 4 C : -0.000464943 -0.001105500 0.001076676 5 C : 0.000052333 -0.000709405 0.001345471 6 C : 0.000205287 0.000397471 0.001452724 7 C : 0.000730609 0.000736803 0.001266627 8 C : 0.000980118 0.000302458 0.001026008 9 C : 0.000938854 -0.000409147 0.001036790 10 C : 0.000589341 -0.000946295 0.001147580 11 H : -0.000037181 0.000288355 0.000239214 12 C : -0.000858341 0.000491283 0.000578203 13 O : -0.000390070 0.000560175 0.000438216 14 O : -0.000896003 0.000109826 0.000214530 15 H : -0.000293641 0.000085588 0.000054094 16 H : -0.000177544 -0.000247836 0.000161647 17 H : -0.000113931 -0.000299915 0.000138525 18 H : 0.000104188 -0.000290001 0.000183037 19 H : 0.000234416 -0.000126827 0.000129201 20 H : 0.000224635 0.000116802 0.000125752 21 H : 0.000168791 0.000245057 0.000213582 22 C : 0.000193470 0.000631908 -0.001243757 23 C : -0.000445912 0.000323839 -0.001350950 24 C : -0.000554585 -0.000465977 -0.001333322 25 C : -0.000330936 -0.000914937 -0.001121347 26 C : 0.000106969 -0.000768445 -0.001150350 27 C : 0.000487600 -0.000097430 -0.001292381 28 C : 0.001184971 0.000102075 -0.000839870 29 N : 0.001231219 0.000096683 -0.000442267 30 C : 0.000354940 -0.001086731 -0.000661655 31 N : 0.000408418 -0.000959447 -0.000273065 32 C : -0.000937740 -0.000613299 -0.001007452 33 N : -0.001057876 -0.000615324 -0.000701427 34 C : -0.000695475 0.000970974 -0.000967882 35 O : 0.000352317 0.000769865 -0.000484261 36 C : 0.000388698 0.001121324 -0.000552820 37 N : -0.000659178 0.001034788 -0.000670121 38 H : -0.000104078 -0.000294674 -0.000152072 39 H : 0.000128148 0.000428126 -0.000110696 40 O : 0.000216181 0.001104943 -0.000018172 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0076498659 RMS gradient ... 0.0006983340 MAX gradient ... 0.0014527244 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000140764 0.000469577 0.000027545 2 C : -0.000010865 0.000055500 0.000035725 3 C : -0.000044709 0.000072356 -0.000014175 4 C : 0.000028378 -0.000041499 0.000002546 5 C : 0.000004051 0.000086805 0.000006973 6 C : 0.000074364 -0.000019373 -0.000000504 7 C : -0.000127425 0.000020856 0.000009130 8 C : -0.000002835 0.000101491 0.000024056 9 C : 0.000067471 0.000006297 -0.000032923 10 C : -0.000029633 -0.000057199 -0.000016834 11 H : -0.000068286 -0.000501762 -0.000077206 12 C : 0.000002199 0.000146825 0.000020325 13 O : -0.000038975 -0.000130444 -0.000034575 14 O : -0.000003279 0.000009951 -0.000043124 15 H : -0.000006483 0.000023311 0.000062656 16 H : 0.000021212 -0.000039631 -0.000006456 17 H : 0.000004847 -0.000002592 0.000001229 18 H : -0.000005468 0.000001109 -0.000005338 19 H : 0.000007671 0.000002843 -0.000000008 20 H : 0.000003256 0.000005335 -0.000004861 21 H : -0.000042299 -0.000188544 0.000035350 22 C : -0.000050504 0.000046937 0.000069340 23 C : 0.000002715 0.000002116 0.000280472 24 C : 0.000004783 -0.000018812 -0.000031161 25 C : -0.000014703 -0.000000553 -0.000021254 26 C : 0.000024747 0.000020634 0.000122420 27 C : 0.000007527 -0.000014740 0.000018066 28 C : -0.000017760 -0.000007235 -0.000070066 29 N : 0.000006221 0.000005218 0.000049053 30 C : -0.000007207 -0.000005658 -0.000229537 31 N : 0.000009399 0.000003018 0.000127116 32 C : -0.000004680 0.000004968 0.000032795 33 N : 0.000008397 -0.000017788 0.000005390 34 C : -0.000018316 0.000138639 -0.000660501 35 O : -0.000057006 0.000005677 0.000067382 36 C : 0.000012901 0.000014590 -0.000057774 37 N : 0.000068575 -0.000074662 0.000376249 38 H : -0.000001281 -0.000007378 -0.000002081 39 H : -0.000075983 -0.000203035 0.000219931 40 O : 0.000128217 0.000086851 -0.000285373 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001798652 0.0001647503 0.0001560577 Norm of the Cartesian gradient ... 0.0012897524 RMS gradient ... 0.0001177378 MAX gradient ... 0.0006605014 ------- TIMINGS ------- Total SCF gradient time .... 16.950 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.126 sec ( 0.7%) RI-J Coulomb gradient .... 0.941 sec ( 5.6%) COSX gradient .... 14.417 sec ( 85.1%) XC gradient .... 1.419 sec ( 8.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.7 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424452214 Eh Current gradient norm .... 0.001289752 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.992410684 Lowest eigenvalues of augmented Hessian: -0.000014557 0.000356086 0.000519124 0.001306716 0.001516617 Length of the computed step .... 0.123907989 The final length of the internal step .... 0.123907989 Converting the step to Cartesian space: Initial RMS(Int)= 0.0076992678 Transforming coordinates: Iter 0: RMS(Cart)= 0.0062153240 RMS(Int)= 0.3897719739 Iter 5: RMS(Cart)= 0.0000332702 RMS(Int)= 0.0000230995 Iter 10: RMS(Cart)= 0.0000010379 RMS(Int)= 0.0000007202 done Storing new coordinates .... done The predicted energy change is .... -0.000007390 Previously predicted energy change .... -0.000011786 Actually observed energy change .... -0.000008462 Ratio of predicted to observed change .... 0.717903527 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000084615 0.0000050000 NO RMS gradient 0.0000450565 0.0001000000 YES MAX gradient 0.0003915692 0.0003000000 NO RMS step 0.0076992678 0.0020000000 NO MAX step 0.0468307402 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0243 Max(Angles) 1.31 Max(Dihed) 2.68 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3753 -0.000013 -0.0001 1.3752 2. B(C 2,C 1) 1.4200 0.000013 -0.0000 1.4200 3. B(C 3,C 2) 1.3707 0.000060 -0.0001 1.3706 4. B(C 4,C 3) 1.4217 0.000007 0.0000 1.4218 5. B(C 5,C 4) 1.4214 -0.000062 0.0003 1.4216 6. B(C 5,C 0) 1.4183 0.000030 0.0017 1.4200 7. B(C 6,C 5) 1.4252 -0.000098 0.0013 1.4265 8. B(C 7,C 6) 1.3697 -0.000035 -0.0001 1.3696 9. B(C 8,C 7) 1.4196 0.000019 -0.0002 1.4194 10. B(C 9,C 8) 1.3702 0.000066 -0.0001 1.3701 11. B(C 9,C 4) 1.4236 0.000035 0.0001 1.4237 12. B(H 10,C 0) 1.0907 -0.000392 0.0058 1.0964 13. B(C 11,C 1) 1.5089 0.000070 -0.0001 1.5089 14. B(O 12,C 11) 1.2016 -0.000132 0.0000 1.2016 15. B(O 13,C 11) 1.3466 -0.000012 0.0000 1.3467 16. B(H 14,O 13) 0.9714 -0.000057 0.0000 0.9714 17. B(H 15,C 2) 1.0893 -0.000000 -0.0000 1.0893 18. B(H 16,C 3) 1.0901 0.000002 0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000001 -0.0000 1.0901 20. B(H 18,C 8) 1.0889 0.000005 -0.0000 1.0889 21. B(H 19,C 7) 1.0887 0.000005 0.0000 1.0887 22. B(H 20,C 6) 1.0896 -0.000138 0.0004 1.0900 23. B(C 22,C 21) 1.3996 -0.000069 0.0000 1.3996 24. B(C 23,C 22) 1.4048 0.000038 -0.0001 1.4047 25. B(C 24,C 23) 1.3875 0.000018 -0.0001 1.3873 26. B(C 25,C 24) 1.3921 0.000024 0.0000 1.3922 27. B(C 26,C 25) 1.4044 -0.000022 0.0001 1.4046 28. B(C 26,C 21) 1.4018 0.000001 0.0002 1.4020 29. B(C 27,C 26) 1.4424 -0.000012 0.0000 1.4424 30. B(N 28,C 27) 1.1541 0.000008 0.0000 1.1541 31. B(C 29,C 25) 1.4415 0.000007 -0.0000 1.4415 32. B(C 29,H 17) 3.2083 -0.000014 0.0029 3.2111 33. B(N 30,C 29) 1.1546 0.000003 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 0.000002 0.0000 1.4402 35. B(N 32,H 15) 3.0684 -0.000009 0.0010 3.0694 36. B(N 32,C 31) 1.1546 -0.000005 0.0000 1.1546 37. B(C 33,C 22) 1.4421 -0.000005 -0.0000 1.4421 38. B(C 35,O 34) 1.1964 -0.000082 0.0001 1.1964 39. B(C 35,C 21) 1.5206 -0.000070 0.0002 1.5207 40. B(N 36,C 33) 1.1552 -0.000072 0.0000 1.1552 41. B(H 37,C 24) 1.0869 0.000008 -0.0000 1.0869 42. B(H 38,C 0) 2.8204 -0.000134 0.0153 2.8357 43. B(H 38,C 6) 3.0886 -0.000072 0.0243 3.1129 44. B(H 38,H 10) 2.3887 0.000020 0.0099 2.3987 45. B(H 38,H 20) 2.6691 -0.000028 0.0193 2.6884 46. B(O 39,H 20) 2.8507 0.000112 0.0034 2.8541 47. B(O 39,H 38) 0.9700 0.000177 -0.0017 0.9683 48. B(O 39,C 35) 1.3393 -0.000101 -0.0001 1.3392 49. A(C 1,C 0,H 38) 124.12 -0.000034 -0.26 123.85 50. A(C 5,C 0,H 10) 120.57 0.000028 -0.09 120.49 51. A(C 5,C 0,H 38) 90.52 -0.000002 0.35 90.86 52. A(C 1,C 0,H 10) 118.24 -0.000060 0.08 118.31 53. A(H 10,C 0,H 38) 56.02 0.000032 -0.16 55.87 54. A(C 1,C 0,C 5) 121.18 0.000032 0.01 121.19 55. A(C 0,C 1,C 2) 119.71 -0.000041 -0.00 119.71 56. A(C 0,C 1,C 11) 117.56 -0.000009 0.00 117.56 57. A(C 2,C 1,C 11) 122.62 0.000050 -0.00 122.61 58. A(C 3,C 2,H 15) 119.59 -0.000049 -0.00 119.59 59. A(C 1,C 2,C 3) 120.25 0.000004 0.01 120.26 60. A(C 1,C 2,H 15) 120.13 0.000045 -0.01 120.12 61. A(C 2,C 3,C 4) 120.98 0.000006 0.02 121.01 62. A(C 4,C 3,H 16) 118.90 -0.000007 -0.01 118.89 63. A(C 2,C 3,H 16) 120.11 0.000001 -0.01 120.10 64. A(C 5,C 4,C 9) 119.00 0.000015 0.02 119.02 65. A(C 3,C 4,C 9) 122.14 -0.000002 -0.04 122.10 66. A(C 3,C 4,C 5) 118.86 -0.000013 0.02 118.88 67. A(C 0,C 5,C 4) 118.88 0.000012 -0.06 118.82 68. A(C 0,C 5,C 6) 122.02 -0.000014 0.14 122.16 69. A(C 4,C 5,C 6) 119.10 0.000002 -0.08 119.02 70. A(C 5,C 6,H 20) 119.18 -0.000008 -0.05 119.13 71. A(C 7,C 6,H 20) 120.28 -0.000036 0.02 120.30 72. A(H 20,C 6,H 38) 57.64 0.000005 -0.18 57.46 73. A(C 7,C 6,H 38) 134.81 -0.000021 0.13 134.94 74. A(C 5,C 6,H 38) 79.98 -0.000008 -0.02 79.96 75. A(C 5,C 6,C 7) 120.54 0.000044 0.03 120.57 76. A(C 6,C 7,H 19) 120.17 -0.000001 0.00 120.17 77. A(C 6,C 7,C 8) 120.35 -0.000003 0.00 120.35 78. A(C 8,C 7,H 19) 119.48 0.000004 -0.00 119.48 79. A(C 9,C 8,H 18) 120.12 0.000024 -0.00 120.12 80. A(C 7,C 8,C 9) 120.39 -0.000036 0.00 120.39 81. A(C 7,C 8,H 18) 119.49 0.000012 -0.00 119.49 82. A(C 4,C 9,C 8) 120.61 -0.000022 0.02 120.63 83. A(C 4,C 9,H 17) 119.07 0.000002 -0.01 119.07 84. A(C 8,C 9,H 17) 120.32 0.000020 -0.02 120.30 85. A(C 0,H 10,H 38) 101.73 0.000039 0.18 101.91 86. A(C 1,C 11,O 13) 117.05 0.000028 -0.00 117.05 87. A(C 1,C 11,O 12) 121.95 0.000025 0.00 121.96 88. A(O 12,C 11,O 13) 121.00 -0.000053 -0.00 120.99 89. A(C 11,O 13,H 14) 112.24 -0.000012 -0.01 112.24 90. A(H 38,H 20,O 39) 19.89 0.000027 -0.01 19.88 91. A(C 6,H 20,O 39) 107.82 0.000023 0.29 108.11 92. A(C 6,H 20,H 38) 102.19 0.000016 0.37 102.55 93. A(C 26,C 21,C 35) 117.98 0.000038 -0.01 117.97 94. A(C 22,C 21,C 35) 123.12 -0.000072 0.04 123.16 95. A(C 22,C 21,C 26) 118.83 0.000034 -0.03 118.80 96. A(C 23,C 22,C 33) 118.02 0.000128 -0.04 117.97 97. A(C 21,C 22,C 33) 121.46 -0.000119 0.01 121.47 98. A(C 21,C 22,C 23) 120.52 -0.000009 0.04 120.56 99. A(C 24,C 23,C 31) 119.96 -0.000025 0.02 119.98 100. A(C 22,C 23,C 31) 119.55 0.000039 -0.01 119.54 101. A(C 22,C 23,C 24) 120.43 -0.000014 -0.01 120.42 102. A(C 25,C 24,H 37) 120.21 -0.000003 0.00 120.22 103. A(C 23,C 24,H 37) 120.37 0.000001 0.00 120.37 104. A(C 23,C 24,C 25) 119.41 0.000002 -0.01 119.40 105. A(C 26,C 25,C 29) 120.67 -0.000004 0.01 120.67 106. A(C 24,C 25,C 29) 118.70 0.000010 -0.02 118.67 107. A(C 24,C 25,C 26) 120.63 -0.000007 0.01 120.65 108. A(C 25,C 26,C 27) 117.76 0.000006 -0.05 117.71 109. A(C 21,C 26,C 27) 122.05 0.000001 0.06 122.11 110. A(C 21,C 26,C 25) 120.16 -0.000006 -0.01 120.16 111. L(C 26,C 27,N 28,C 21, 2) 174.57 -0.000021 0.09 174.66 112. L(C 26,C 27,N 28,C 21, 1) 185.10 -0.000024 0.13 185.23 113. L(C 25,C 29,N 30,C 24, 2) 182.34 0.000075 -0.36 181.98 114. L(C 25,C 29,N 30,C 24, 1) 178.19 0.000006 -0.02 178.17 115. L(C 23,C 31,N 32,C 24, 2) 172.05 0.000002 0.09 172.14 116. L(C 23,C 31,N 32,C 24, 1) 180.67 -0.000036 0.02 180.69 117. L(C 22,C 33,N 36,C 21, 2) 183.44 0.000194 -1.31 182.13 118. L(C 22,C 33,N 36,C 21, 1) 181.01 -0.000052 -0.01 181.00 119. A(O 34,C 35,O 39) 121.75 0.000007 -0.05 121.70 120. A(C 21,C 35,O 39) 117.92 -0.000072 0.10 118.02 121. A(C 21,C 35,O 34) 120.32 0.000066 -0.05 120.27 122. A(C 0,H 38,C 6) 49.53 0.000001 -0.31 49.22 123. A(C 0,H 38,H 10) 22.25 -0.000071 -0.03 22.22 124. A(C 0,H 38,H 20) 59.33 -0.000021 -0.33 59.01 125. A(C 0,H 38,O 39) 146.31 0.000041 -1.28 145.04 126. A(C 6,H 38,H 10) 58.44 -0.000030 -0.36 58.08 127. A(C 6,H 38,H 20) 20.17 -0.000021 -0.18 19.99 128. A(C 6,H 38,O 39) 97.04 0.000037 -0.99 96.05 129. A(H 10,H 38,H 20) 59.51 -0.000017 -0.31 59.21 130. A(H 10,H 38,O 39) 148.80 0.000036 -0.86 147.94 131. A(H 20,H 38,O 39) 90.68 0.000044 -0.94 89.74 132. A(H 20,O 39,H 38) 69.43 -0.000071 0.95 70.38 133. A(H 20,O 39,C 35) 97.94 0.000027 -0.46 97.48 134. A(C 35,O 39,H 38) 113.26 0.000003 0.09 113.35 135. D(C 2,C 1,C 0,C 5) 3.98 -0.000001 0.03 4.01 136. D(C 2,C 1,C 0,H 38) 118.98 -0.000005 0.31 119.29 137. D(C 11,C 1,C 0,H 10) 1.52 0.000001 0.05 1.58 138. D(C 2,C 1,C 0,H 10) -174.74 -0.000005 0.08 -174.66 139. D(C 11,C 1,C 0,C 5) -179.76 0.000004 0.01 -179.75 140. D(C 3,C 2,C 1,C 0) -2.44 0.000003 -0.02 -2.47 141. D(H 15,C 2,C 1,C 0) 175.76 -0.000000 -0.03 175.73 142. D(H 15,C 2,C 1,C 11) -0.31 -0.000004 -0.00 -0.31 143. D(C 3,C 2,C 1,C 11) -178.52 -0.000000 0.01 -178.51 144. D(C 4,C 3,C 2,H 15) -179.02 -0.000000 0.01 -179.01 145. D(H 16,C 3,C 2,C 1) 178.43 -0.000001 0.00 178.43 146. D(H 16,C 3,C 2,H 15) 0.22 0.000001 0.01 0.23 147. D(C 4,C 3,C 2,C 1) -0.80 -0.000002 -0.00 -0.81 148. D(C 5,C 4,C 3,C 2) 2.49 0.000001 0.01 2.50 149. D(C 5,C 4,C 3,H 16) -176.75 -0.000000 0.00 -176.75 150. D(C 9,C 4,C 3,C 2) -177.88 0.000005 0.03 -177.85 151. D(C 9,C 4,C 3,H 16) 2.88 0.000004 0.02 2.90 152. D(C 6,C 5,C 0,H 10) -3.66 0.000006 -0.15 -3.81 153. D(C 0,C 5,C 4,C 9) 179.38 -0.000004 -0.01 179.36 154. D(C 6,C 5,C 4,C 3) 179.12 -0.000005 0.07 179.19 155. D(C 6,C 5,C 4,C 9) -0.53 -0.000009 0.06 -0.47 156. D(C 0,C 5,C 4,C 3) -0.98 -0.000001 0.00 -0.98 157. D(C 4,C 5,C 0,H 38) -133.63 0.000027 0.02 -133.61 158. D(C 4,C 5,C 0,H 10) 176.44 0.000002 -0.07 176.37 159. D(C 6,C 5,C 0,C 1) 177.65 0.000003 -0.10 177.55 160. D(C 4,C 5,C 0,C 1) -2.25 -0.000001 -0.03 -2.28 161. D(H 38,C 6,C 5,C 0) -42.07 -0.000016 0.17 -41.90 162. D(H 20,C 6,C 5,C 0) 1.78 -0.000009 -0.07 1.71 163. D(H 20,C 6,C 5,C 4) -178.32 -0.000005 -0.14 -178.46 164. D(C 7,C 6,C 5,C 4) 1.23 0.000002 -0.06 1.17 165. D(C 7,C 6,C 5,C 0) -178.67 -0.000002 0.01 -178.66 166. D(H 19,C 7,C 6,H 20) -1.17 0.000003 0.07 -1.10 167. D(H 19,C 7,C 6,C 5) 179.29 -0.000004 -0.01 179.28 168. D(C 8,C 7,C 6,H 38) -108.35 -0.000013 -0.10 -108.45 169. D(C 8,C 7,C 6,H 20) 178.72 0.000016 0.09 178.81 170. D(C 8,C 7,C 6,C 5) -0.82 0.000009 0.01 -0.81 171. D(H 18,C 8,C 7,H 19) -0.29 0.000008 0.01 -0.27 172. D(H 18,C 8,C 7,C 6) 179.82 -0.000005 -0.01 179.81 173. D(C 9,C 8,C 7,H 19) 179.59 -0.000001 0.06 179.64 174. D(C 9,C 8,C 7,C 6) -0.31 -0.000013 0.04 -0.27 175. D(H 17,C 9,C 8,H 18) 0.87 0.000002 -0.02 0.85 176. D(C 4,C 9,C 8,H 18) -179.12 -0.000002 0.01 -179.11 177. D(C 4,C 9,C 8,C 7) 1.01 0.000006 -0.04 0.97 178. D(H 17,C 9,C 4,C 5) 179.43 0.000000 0.01 179.44 179. D(H 17,C 9,C 4,C 3) -0.20 -0.000004 -0.01 -0.20 180. D(H 17,C 9,C 8,C 7) -179.01 0.000010 -0.06 -179.06 181. D(C 8,C 9,C 4,C 3) 179.79 0.000001 -0.03 179.76 182. D(C 8,C 9,C 4,C 5) -0.58 0.000005 -0.01 -0.59 183. D(H 38,H 10,C 0,C 5) 67.33 -0.000001 0.46 67.79 184. D(H 38,H 10,C 0,C 1) -113.94 0.000002 0.41 -113.53 185. D(O 12,C 11,C 1,C 2) 152.20 -0.000009 -0.03 152.17 186. D(O 12,C 11,C 1,C 0) -23.95 -0.000011 -0.00 -23.95 187. D(O 13,C 11,C 1,C 2) -27.27 0.000008 -0.03 -27.30 188. D(O 13,C 11,C 1,C 0) 156.58 0.000005 -0.00 156.58 189. D(H 14,O 13,C 11,O 12) 164.07 0.000036 -0.18 163.89 190. D(H 14,O 13,C 11,C 1) -16.46 0.000021 -0.18 -16.64 191. D(O 39,H 20,C 6,C 5) -73.63 -0.000033 0.14 -73.49 192. D(O 39,H 20,C 6,C 7) 106.82 -0.000040 0.06 106.88 193. D(O 39,H 20,C 6,H 38) -19.77 -0.000029 -0.04 -19.80 194. D(H 38,H 20,C 6,C 7) 126.59 -0.000011 0.10 126.69 195. D(H 38,H 20,C 6,C 5) -53.86 -0.000004 0.17 -53.69 196. D(C 23,C 22,C 21,C 35) 177.53 -0.000010 0.05 177.58 197. D(C 23,C 22,C 21,C 26) 0.50 -0.000005 0.00 0.50 198. D(C 33,C 22,C 21,C 35) -2.29 -0.000021 0.09 -2.20 199. D(C 33,C 22,C 21,C 26) -179.32 -0.000016 0.04 -179.28 200. D(C 31,C 23,C 22,C 33) -3.40 -0.000009 0.03 -3.38 201. D(C 31,C 23,C 22,C 21) 176.77 -0.000019 0.06 176.84 202. D(C 24,C 23,C 22,C 33) 179.60 0.000005 -0.00 179.59 203. D(C 24,C 23,C 22,C 21) -0.23 -0.000005 0.04 -0.19 204. D(H 37,C 24,C 23,C 31) 2.42 0.000012 -0.04 2.38 205. D(H 37,C 24,C 23,C 22) 179.41 -0.000000 -0.02 179.39 206. D(C 25,C 24,C 23,C 31) -176.48 0.000023 -0.06 -176.54 207. D(C 25,C 24,C 23,C 22) 0.51 0.000010 -0.04 0.47 208. D(C 29,C 25,C 24,H 37) -0.95 0.000006 -0.00 -0.96 209. D(C 29,C 25,C 24,C 23) 177.95 -0.000004 0.01 177.96 210. D(C 26,C 25,C 24,H 37) -179.98 0.000004 -0.02 -180.00 211. D(C 26,C 25,C 24,C 23) -1.07 -0.000006 -0.00 -1.08 212. D(C 27,C 26,C 25,C 29) 0.43 -0.000008 0.02 0.45 213. D(C 27,C 26,C 25,C 24) 179.44 -0.000005 0.03 179.47 214. D(C 21,C 26,C 25,C 29) -177.65 -0.000006 0.03 -177.62 215. D(C 21,C 26,C 25,C 24) 1.36 -0.000004 0.04 1.40 216. D(C 27,C 26,C 21,C 35) 3.77 0.000019 -0.08 3.69 217. D(C 27,C 26,C 21,C 22) -179.05 0.000010 -0.03 -179.08 218. D(C 25,C 26,C 21,C 35) -178.24 0.000017 -0.09 -178.33 219. D(C 25,C 26,C 21,C 22) -1.05 0.000009 -0.04 -1.09 220. D(O 39,C 35,C 21,C 26) -141.61 -0.000019 -0.40 -142.01 221. D(O 39,C 35,C 21,C 22) 41.34 -0.000014 -0.45 40.88 222. D(O 34,C 35,C 21,C 26) 37.30 -0.000011 -0.53 36.77 223. D(O 34,C 35,C 21,C 22) -139.75 -0.000005 -0.58 -140.33 224. D(C 0,H 38,H 20,O 39) 163.82 0.000045 -0.41 163.42 225. D(C 6,H 38,H 20,O 39) 108.86 0.000006 -0.18 108.68 226. D(H 10,H 38,H 20,O 39) -170.28 -0.000033 -0.35 -170.63 227. D(H 10,H 38,H 20,C 6) 80.86 -0.000039 -0.17 80.70 228. D(C 6,H 38,H 10,C 0) -59.32 -0.000024 -0.01 -59.33 229. D(H 20,H 38,H 10,C 0) -82.87 -0.000004 0.11 -82.75 230. D(O 39,H 38,H 10,C 0) -101.89 0.000042 2.68 -99.21 231. D(H 10,H 38,C 6,C 5) 47.40 -0.000050 -0.01 47.39 232. D(H 20,H 38,C 6,C 7) -102.24 0.000039 0.16 -102.08 233. D(H 20,H 38,C 6,C 5) 134.27 -0.000009 0.10 134.37 234. D(O 39,H 38,C 6,H 20) 72.45 0.000007 -0.22 72.23 235. D(O 39,H 38,C 6,C 7) -29.79 0.000046 -0.05 -29.84 236. D(H 10,H 38,C 6,C 7) 170.89 -0.000002 0.05 170.93 237. D(O 39,H 38,C 6,C 5) -153.28 -0.000002 -0.11 -153.39 238. D(H 10,H 38,C 0,C 1) 103.45 -0.000044 0.18 103.63 239. D(H 20,H 38,C 0,H 10) 83.79 0.000029 -0.05 83.74 240. D(O 39,H 38,H 20,C 6) -108.86 -0.000006 0.18 -108.68 241. D(H 20,H 38,C 0,C 5) -43.60 0.000007 0.27 -43.33 242. D(H 20,H 38,C 0,C 1) -172.76 -0.000015 0.14 -172.63 243. D(O 39,H 38,C 0,H 10) 113.94 -0.000025 -1.02 112.92 244. D(C 0,H 38,H 20,C 6) 54.97 0.000039 -0.23 54.74 245. D(O 39,H 38,C 0,C 5) -13.45 -0.000047 -0.70 -14.15 246. D(O 39,H 38,C 0,C 1) -142.61 -0.000069 -0.83 -143.44 247. D(H 20,O 39,H 38,C 6) -19.20 0.000019 0.25 -18.94 248. D(H 20,O 39,H 38,H 10) 16.31 -0.000042 -2.38 13.94 249. D(C 35,O 39,H 38,C 6) 70.76 0.000019 0.03 70.79 250. D(C 35,O 39,H 38,H 10) 106.27 -0.000042 -2.60 103.67 251. D(C 35,O 39,H 38,H 20) 89.96 -0.000000 -0.23 89.74 252. D(H 20,O 39,C 35,O 34) -109.00 -0.000027 0.39 -108.61 253. D(H 20,O 39,C 35,C 21) 69.90 -0.000018 0.26 70.15 254. D(H 38,O 39,C 35,O 34) -179.96 0.000040 -0.50 -180.46 255. D(H 38,O 39,C 35,C 21) -1.06 0.000049 -0.63 -1.69 256. D(C 35,O 39,H 38,C 0) 64.36 0.000050 0.82 65.18 257. D(H 38,O 39,H 20,C 6) 76.31 0.000008 0.29 76.60 258. D(C 35,O 39,H 20,H 38) -111.93 0.000007 -0.40 -112.33 259. D(C 35,O 39,H 20,C 6) -35.62 0.000015 -0.11 -35.73 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.193 %) Internal coordinates : 0.000 s ( 0.350 %) B/P matrices and projection : 0.015 s (56.619 %) Hessian update/contruction : 0.002 s ( 7.198 %) Making the step : 0.007 s (27.333 %) Converting the step to Cartesian: 0.001 s ( 3.139 %) Storing new data : 0.000 s ( 0.181 %) Checking convergence : 0.000 s ( 0.262 %) Final printing : 0.001 s ( 4.718 %) Total time : 0.026 s Time for energy+gradient : 62.003 s Time for complete geometry iter : 62.452 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.146782 1.448943 2.000954 C -2.354724 0.793370 1.951501 C -2.384607 -0.625980 1.921522 C -1.215531 -1.340754 1.891295 C 0.044488 -0.682489 1.871927 C 0.078196 0.737024 1.938346 C 1.339375 1.401434 1.937248 C 2.503147 0.684454 1.848930 C 2.468916 -0.732676 1.774389 C 1.272016 -1.399220 1.795781 H -1.152413 2.533843 2.111270 C -3.607309 1.631940 2.018489 O -3.615331 2.724321 2.518949 O -4.729846 1.098456 1.500004 H -4.543173 0.344089 0.917174 H -3.337170 -1.153535 1.952081 H -1.240619 -2.430574 1.894309 H 1.247810 -2.488276 1.754256 H 3.402589 -1.288324 1.701562 H 3.462838 1.198429 1.836920 H 1.367522 2.488196 2.014408 C 0.462776 1.248733 -1.261913 C -0.916921 1.015374 -1.230707 C -1.420471 -0.295335 -1.274516 C -0.556225 -1.377725 -1.354058 C 0.817698 -1.154856 -1.379884 C 1.331602 0.151834 -1.348643 C 2.765300 0.309067 -1.366088 N 3.919096 0.325365 -1.344637 C 1.702473 -2.292239 -1.418182 N 2.382231 -3.225456 -1.427524 C -2.840088 -0.514530 -1.171249 N -3.972656 -0.672937 -1.012403 C -1.862805 2.101394 -1.157361 O 2.027549 2.877414 -1.951338 C 1.071956 2.642074 -1.270977 N -2.635226 2.956828 -1.078769 H -0.946383 -2.391862 -1.378171 H -0.251052 3.259540 0.008840 O 0.522945 3.575276 -0.482701 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.167105 2.738105 3.781256 1 C 6.0000 0 12.011 -4.449784 1.499253 3.687803 2 C 6.0000 0 12.011 -4.506254 -1.182931 3.631150 3 C 6.0000 0 12.011 -2.297021 -2.533658 3.574029 4 C 6.0000 0 12.011 0.084071 -1.289717 3.537428 5 C 6.0000 0 12.011 0.147769 1.392774 3.662942 6 C 6.0000 0 12.011 2.531052 2.648327 3.660868 7 C 6.0000 0 12.011 4.730261 1.293430 3.493971 8 C 6.0000 0 12.011 4.665576 -1.384557 3.353109 9 C 6.0000 0 12.011 2.403762 -2.644142 3.393534 10 H 1.0000 0 1.008 -2.177744 4.788268 3.989722 11 C 6.0000 0 12.011 -6.816827 3.083920 3.814391 12 O 8.0000 0 15.999 -6.831985 5.148220 4.760123 13 O 8.0000 0 15.999 -8.938114 2.075780 2.834597 14 H 1.0000 0 1.008 -8.585352 0.650234 1.733208 15 H 1.0000 0 1.008 -6.306337 -2.179865 3.688898 16 H 1.0000 0 1.008 -2.344430 -4.593119 3.579726 17 H 1.0000 0 1.008 2.358018 -4.702161 3.315063 18 H 1.0000 0 1.008 6.429961 -2.434580 3.215486 19 H 1.0000 0 1.008 6.543816 2.264703 3.471275 20 H 1.0000 0 1.008 2.584242 4.702008 3.806680 21 C 6.0000 0 12.011 0.874520 2.359763 -2.384669 22 C 6.0000 0 12.011 -1.732729 1.918778 -2.325699 23 C 6.0000 0 12.011 -2.684301 -0.558102 -2.408486 24 C 6.0000 0 12.011 -1.051112 -2.603522 -2.558799 25 C 6.0000 0 12.011 1.545225 -2.182362 -2.607602 26 C 6.0000 0 12.011 2.516364 0.286924 -2.548566 27 C 6.0000 0 12.011 5.225659 0.584052 -2.581533 28 N 7.0000 0 14.007 7.406018 0.614850 -2.540996 29 C 6.0000 0 12.011 3.217208 -4.331704 -2.679976 30 N 7.0000 0 14.007 4.501765 -6.095229 -2.697630 31 C 6.0000 0 12.011 -5.366988 -0.972320 -2.213339 32 N 7.0000 0 14.007 -7.507231 -1.271667 -1.913165 33 C 6.0000 0 12.011 -3.520191 3.971058 -2.187094 34 O 8.0000 0 15.999 3.831512 5.437525 -3.687495 35 C 6.0000 0 12.011 2.025703 4.992796 -2.401798 36 N 7.0000 0 14.007 -4.979856 5.587596 -2.038578 37 H 1.0000 0 1.008 -1.788405 -4.519965 -2.604366 38 H 1.0000 0 1.008 -0.474419 6.159638 0.016705 39 O 8.0000 0 15.999 0.988223 6.756293 -0.912172 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375261688079 0.00000000 0.00000000 C 2 1 0 1.419981330896 119.71728806 0.00000000 C 3 2 1 1.370603564239 120.25086540 357.56003092 C 4 3 2 1.421737736453 120.98317451 359.18466860 C 1 2 3 1.418209923504 121.18376218 3.99310078 C 6 1 2 1.425487455938 122.02251543 177.58544505 C 7 6 1 1.369753988670 120.51530835 181.30909224 C 8 7 6 1.419501671383 120.36195820 359.19459218 C 9 8 7 1.370148768732 120.39161001 359.71655901 H 1 2 3 1.090508338791 118.25136030 185.26765144 C 2 1 3 1.508859152393 117.55699596 176.26692972 O 12 2 1 1.201590566114 121.95712663 336.03406574 O 12 2 1 1.346670110777 117.04740329 156.56624816 H 14 12 2 0.971394206108 112.23839762 343.36030506 H 3 2 1 1.089322875477 120.12518277 175.75585544 H 4 3 2 1.090112486604 120.11069333 178.42021891 H 10 9 8 1.090117122962 120.31842061 180.96319782 H 9 8 7 1.088941004038 119.48846999 179.81783374 H 8 7 6 1.088725740590 120.16734891 179.28819323 H 7 6 1 1.089860494054 119.18051688 1.71885423 C 6 1 2 3.263648219771 93.80521738 97.31030658 C 22 6 1 1.399640468295 80.55142272 320.35002672 C 23 22 6 1.404791594808 120.54471362 275.03227511 C 24 23 22 1.387377421125 120.42533223 359.77716722 C 25 24 23 1.392120772617 119.40344758 0.48898183 C 22 6 1 1.401987586367 90.63113712 201.23029840 C 27 22 6 1.442399167935 122.10235467 260.47116708 N 28 27 22 1.154110481277 174.27435650 158.37195318 C 26 25 24 1.441504019608 118.68138301 177.98015384 N 30 26 25 1.154578848692 177.90347785 330.06398339 C 24 23 22 1.440146392832 119.54555270 176.79194232 N 32 24 23 1.154571509926 176.11858045 286.41565211 C 23 22 6 1.442052572104 121.47676393 95.22616934 O 22 6 1 2.361445502195 118.19676014 103.65919644 C 35 22 6 1.196425480014 33.80499185 306.25173177 N 34 23 22 1.155240088832 178.57874984 224.21086604 H 25 24 23 1.086867275183 120.37231572 179.40432672 H 36 35 22 1.941531580734 148.93148712 179.32227496 O 39 36 35 0.969728017561 39.24348988 358.96663164 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598867952944 0.00000000 0.00000000 C 2 1 0 2.683375830674 119.71728806 0.00000000 C 3 2 1 2.590065374589 120.25086540 357.56003092 C 4 3 2 2.686694956157 120.98317451 359.18466860 C 1 2 3 2.680028355833 121.18376218 3.99310078 C 6 1 2 2.693780899063 122.02251543 177.58544505 C 7 6 1 2.588459909433 120.51530835 181.30909224 C 8 7 6 2.682469405558 120.36195820 359.19459218 C 9 8 7 2.589205935633 120.39161001 359.71655901 H 1 2 3 2.060762107073 118.25136030 185.26765144 C 2 1 3 2.851330572683 117.55699596 176.26692972 O 12 2 1 2.270677095058 121.95712663 336.03406574 O 12 2 1 2.544837702107 117.04740329 156.56624816 H 14 12 2 1.835669017621 112.23839762 343.36030506 H 3 2 1 2.058521906067 120.12518277 175.75585544 H 4 3 2 2.060014054850 120.11069333 178.42021891 H 10 9 8 2.060022816296 120.31842061 180.96319782 H 9 8 7 2.057800273628 119.48846999 179.81783374 H 8 7 6 2.057393484667 120.16734891 179.28819323 H 7 6 1 2.059537857942 119.18051688 1.71885423 C 6 1 2 6.167401332826 93.80521738 97.31030658 C 22 6 1 2.644937171032 80.55142272 320.35002672 C 23 22 6 2.654671389421 120.54471362 275.03227511 C 24 23 22 2.621763370312 120.42533223 359.77716722 C 25 24 23 2.630727005590 119.40344758 0.48898183 C 22 6 1 2.649372581390 90.63113712 201.23029840 C 27 22 6 2.725739403193 122.10235467 260.47116708 N 28 27 22 2.180952737901 174.27435650 158.37195318 C 26 25 24 2.724047818005 118.68138301 177.98015384 N 30 26 25 2.181837824047 177.90347785 330.06398339 C 24 23 22 2.721482275208 119.54555270 176.79194232 N 32 24 23 2.181823955789 176.11858045 286.41565211 C 23 22 6 2.725084431993 121.47676393 95.22616934 O 22 6 1 4.462485279330 118.19676014 103.65919644 C 35 22 6 2.260916496871 33.80499185 306.25173177 N 34 23 22 2.183087386820 178.57874984 224.21086604 H 25 24 23 2.053881494017 120.37231572 179.40432672 H 36 35 22 3.668962967946 148.93148712 179.32227496 O 39 36 35 1.832520377581 39.24348988 358.96663164 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18252 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48127 la=0 lb=0: 4886 shell pairs la=1 lb=0: 6571 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2481 shell pairs la=2 lb=1: 1741 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.696938856184 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.282e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209810 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26496 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59211 Total number of batches ... 484 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129862 Total number of batches ... 1038 Average number of points per batch ... 125 Average number of grid points per atom ... 3247 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3130685305145562 0.00e+00 1.43e-04 1.46e-03 6.63e-03 0.700 4.1 2 -1364.3131292258781286 -6.07e-05 1.25e-04 1.30e-03 5.46e-03 0.700 1.8 ***Turning on AO-DIIS*** 3 -1364.3131793751640544 -5.01e-05 1.13e-04 1.20e-03 4.36e-03 0.700 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -1364.3132189463344730 -3.96e-05 3.00e-04 3.19e-03 3.28e-03 1.8 *** Restarting incremental Fock matrix formation *** 5 -1364.3133345015344275 -1.16e-04 4.65e-05 3.53e-04 8.56e-05 4.0 6 -1364.3133357497858924 -1.25e-06 2.95e-05 1.99e-04 3.48e-05 2.9 7 -1364.3133359763555745 -2.27e-07 7.39e-06 4.80e-05 2.12e-05 2.7 8 -1364.3133359823273167 -5.97e-09 3.70e-06 2.10e-05 1.73e-05 2.5 9 -1364.3133359917896996 -9.46e-09 9.32e-07 8.05e-06 1.37e-06 2.3 10 -1364.3133359912912965 4.98e-10 4.42e-07 4.20e-06 1.34e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.757 sec) Old exchange energy : -55.875047945 Eh New exchange energy : -55.875113326 Eh Exchange energy change after final integration : -0.000065380 Eh Total energy after final integration : -1364.313401372 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31340137231450 Eh -37124.85504 eV Components: Nuclear Repulsion : 2842.69693885618426 Eh 77353.71629 eV Electronic Energy : -4207.01027484814676 Eh -114478.56956 eV One Electron Energy: -7499.97315351036923 Eh -204084.64497 eV Two Electron Energy: 3292.96287866222247 Eh 89606.07541 eV Virial components: Potential Energy : -2721.72721563066898 Eh -74061.96277 eV Kinetic Energy : 1357.41381425835448 Eh 36937.10773 eV Virial Ratio : 2.00508289148194 DFT components: N(Alpha) : 100.999672290134 electrons N(Beta) : 100.999672290134 electrons N(Total) : 201.999344580269 electrons E(X) : -120.658854926216 Eh E(C) : -8.585495278848 Eh E(XC) : -129.244350205063 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.9840e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 4.1972e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 4.4166e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 3.2755e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.3371e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.3300e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 34 sec Finished LeanSCF after 35.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6153, 0.9626, 0.2436) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111061333 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424462704897 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 14.4 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000125646 0.000665905 0.001320593 2 C : -0.000602742 0.000185250 0.001161831 3 C : -0.000535983 -0.000816789 0.001067611 4 C : -0.000464889 -0.001105814 0.001076985 5 C : 0.000052523 -0.000709709 0.001346393 6 C : 0.000205613 0.000398747 0.001454310 7 C : 0.000731084 0.000737660 0.001269475 8 C : 0.000981056 0.000302283 0.001028146 9 C : 0.000939223 -0.000410137 0.001037276 10 C : 0.000589734 -0.000947214 0.001147336 11 H : -0.000037095 0.000288590 0.000239700 12 C : -0.000858653 0.000492236 0.000579059 13 O : -0.000390114 0.000560583 0.000437960 14 O : -0.000896402 0.000110416 0.000215093 15 H : -0.000293766 0.000085330 0.000053942 16 H : -0.000177571 -0.000247910 0.000161848 17 H : -0.000113843 -0.000299851 0.000138349 18 H : 0.000104211 -0.000290070 0.000182587 19 H : 0.000234365 -0.000127069 0.000129166 20 H : 0.000225070 0.000116774 0.000126340 21 H : 0.000168938 0.000245336 0.000214530 22 C : 0.000193601 0.000632753 -0.001244901 23 C : -0.000445502 0.000324145 -0.001351871 24 C : -0.000554354 -0.000465916 -0.001334592 25 C : -0.000331227 -0.000915283 -0.001122620 26 C : 0.000106087 -0.000768583 -0.001151957 27 C : 0.000486441 -0.000095643 -0.001294363 28 C : 0.001184072 0.000102588 -0.000841953 29 N : 0.001232040 0.000095413 -0.000443957 30 C : 0.000354290 -0.001087113 -0.000662740 31 N : 0.000407443 -0.000959231 -0.000274087 32 C : -0.000937751 -0.000613908 -0.001008387 33 N : -0.001058188 -0.000615829 -0.000701951 34 C : -0.000694952 0.000972257 -0.000969493 35 O : 0.000354565 0.000770633 -0.000481917 36 C : 0.000389318 0.001123078 -0.000553494 37 N : -0.000658030 0.001030952 -0.000668411 38 H : -0.000104115 -0.000294757 -0.000152243 39 H : 0.000125800 0.000423147 -0.000108504 40 O : 0.000215345 0.001106753 -0.000021088 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0076547712 RMS gradient ... 0.0006987818 MAX gradient ... 0.0014543099 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000123284 0.000477630 0.000028687 2 C : -0.000007523 0.000042920 0.000022289 3 C : 0.000026248 0.000049307 -0.000012358 4 C : -0.000010908 -0.000022627 -0.000003246 5 C : 0.000013338 0.000020531 -0.000003773 6 C : -0.000079333 -0.000023766 0.000002990 7 C : 0.000037922 0.000035172 -0.000004606 8 C : -0.000005515 -0.000012725 0.000002854 9 C : 0.000011763 0.000003821 -0.000019366 10 C : -0.000010507 -0.000014106 -0.000004391 11 H : -0.000065679 -0.000571138 -0.000054303 12 C : 0.000035437 0.000134066 0.000011128 13 O : -0.000044227 -0.000123690 -0.000036943 14 O : -0.000019255 -0.000022690 -0.000023757 15 H : 0.000017312 0.000052872 0.000013104 16 H : 0.000021150 -0.000039348 -0.000000921 17 H : 0.000000724 -0.000004157 0.000000929 18 H : -0.000005130 0.000004947 -0.000008540 19 H : 0.000003251 -0.000002478 -0.000001261 20 H : 0.000001596 0.000001218 -0.000001611 21 H : -0.000027440 0.000012051 0.000027755 22 C : 0.000016977 -0.000016655 -0.000008568 23 C : 0.000018482 0.000001517 -0.000045296 24 C : -0.000003654 -0.000014481 -0.000039111 25 C : -0.000024384 0.000000665 0.000002757 26 C : 0.000030724 0.000018242 0.000016336 27 C : 0.000008215 -0.000013665 0.000009258 28 C : -0.000010854 -0.000006955 -0.000021761 29 N : 0.000001514 0.000012653 0.000014647 30 C : 0.000008996 -0.000008813 -0.000011948 31 N : 0.000004377 0.000003425 0.000009114 32 C : -0.000019036 0.000015792 0.000060411 33 N : -0.000004961 -0.000019651 -0.000002655 34 C : -0.000055441 0.000053605 0.000053728 35 O : -0.000086354 -0.000026439 0.000058230 36 C : 0.000020050 0.000004278 -0.000009972 37 N : 0.000021811 -0.000048476 -0.000022308 38 H : -0.000002408 -0.000005725 -0.000003171 39 H : 0.000053979 0.000122472 0.000129055 40 O : 0.000005458 -0.000069599 -0.000123407 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001518616 0.0001675722 0.0001742728 Norm of the Cartesian gradient ... 0.0008567427 RMS gradient ... 0.0000782096 MAX gradient ... 0.0005711378 ------- TIMINGS ------- Total SCF gradient time .... 16.964 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.125 sec ( 0.7%) RI-J Coulomb gradient .... 0.944 sec ( 5.6%) COSX gradient .... 14.399 sec ( 84.9%) XC gradient .... 1.451 sec ( 8.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 73.7 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424462705 Eh Current gradient norm .... 0.000856743 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997392094 Lowest eigenvalues of augmented Hessian: -0.000005893 0.000349564 0.000547649 0.001066090 0.001400732 Length of the computed step .... 0.072362191 The final length of the internal step .... 0.072362191 Converting the step to Cartesian space: Initial RMS(Int)= 0.0044963678 Transforming coordinates: Iter 0: RMS(Cart)= 0.0050361030 RMS(Int)= 0.0044466637 Iter 5: RMS(Cart)= 0.0000102856 RMS(Int)= 0.0000061881 Iter 10: RMS(Cart)= 0.0000003183 RMS(Int)= 0.0000001917 done Storing new coordinates .... done The predicted energy change is .... -0.000002962 Previously predicted energy change .... -0.000007390 Actually observed energy change .... -0.000010491 Ratio of predicted to observed change .... 1.419499647 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000104907 0.0000050000 NO RMS gradient 0.0000371103 0.0001000000 YES MAX gradient 0.0003876872 0.0003000000 NO RMS step 0.0044963678 0.0020000000 NO MAX step 0.0238745915 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0095 Max(Angles) 1.06 Max(Dihed) 1.37 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3753 -0.000032 0.0000 1.3753 2. B(C 2,C 1) 1.4200 0.000026 0.0000 1.4200 3. B(C 3,C 2) 1.3706 -0.000009 -0.0001 1.3705 4. B(C 4,C 3) 1.4217 -0.000021 0.0000 1.4218 5. B(C 5,C 4) 1.4215 -0.000026 0.0001 1.4215 6. B(C 5,C 0) 1.4182 -0.000005 0.0001 1.4183 7. B(C 6,C 5) 1.4255 -0.000002 0.0001 1.4256 8. B(C 7,C 6) 1.3698 0.000004 0.0000 1.3698 9. B(C 8,C 7) 1.4195 0.000006 -0.0001 1.4194 10. B(C 9,C 8) 1.3701 0.000017 -0.0000 1.3701 11. B(C 9,C 4) 1.4235 0.000001 -0.0000 1.4235 12. B(H 10,C 0) 1.0905 -0.000388 0.0010 1.0915 13. B(C 11,C 1) 1.5089 0.000033 -0.0001 1.5088 14. B(O 12,C 11) 1.2016 -0.000127 0.0001 1.2017 15. B(O 13,C 11) 1.3467 -0.000006 0.0000 1.3467 16. B(H 14,O 13) 0.9714 -0.000046 0.0000 0.9714 17. B(H 15,C 2) 1.0893 -0.000002 -0.0000 1.0893 18. B(H 16,C 3) 1.0901 0.000003 -0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000005 0.0000 1.0901 20. B(H 18,C 8) 1.0889 0.000004 -0.0000 1.0889 21. B(H 19,C 7) 1.0887 0.000002 -0.0000 1.0887 22. B(H 20,C 6) 1.0899 -0.000011 0.0001 1.0899 23. B(C 22,C 21) 1.3996 0.000040 0.0001 1.3997 24. B(C 23,C 22) 1.4048 0.000031 -0.0000 1.4047 25. B(C 24,C 23) 1.3874 0.000011 -0.0000 1.3873 26. B(C 25,C 24) 1.3921 0.000034 -0.0000 1.3921 27. B(C 26,C 25) 1.4045 -0.000016 0.0001 1.4045 28. B(C 26,C 21) 1.4020 0.000003 0.0000 1.4020 29. B(C 27,C 26) 1.4424 -0.000008 0.0000 1.4424 30. B(N 28,C 27) 1.1541 0.000002 0.0000 1.1541 31. B(C 29,C 25) 1.4415 0.000014 -0.0000 1.4415 32. B(C 29,H 17) 3.2108 -0.000000 0.0045 3.2153 33. B(N 30,C 29) 1.1546 0.000000 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 0.000032 -0.0000 1.4401 35. B(N 32,H 15) 3.0697 -0.000031 0.0020 3.0717 36. B(N 32,C 31) 1.1546 0.000008 0.0000 1.1546 37. B(C 33,C 22) 1.4421 0.000026 -0.0000 1.4420 38. B(C 35,O 34) 1.1964 -0.000106 0.0000 1.1965 39. B(C 35,C 21) 1.5207 0.000034 0.0002 1.5209 40. B(N 36,C 33) 1.1552 -0.000053 0.0000 1.1553 41. B(H 37,C 24) 1.0869 0.000007 -0.0000 1.0869 42. B(H 38,C 0) 2.8371 -0.000123 0.0002 2.8373 43. B(H 38,C 6) 3.1146 -0.000033 0.0095 3.1241 44. B(H 38,H 10) 2.3999 0.000045 -0.0023 2.3975 45. B(H 38,H 20) 2.6902 -0.000010 0.0081 2.6983 46. B(O 39,H 20) 2.8514 0.000022 -0.0063 2.8451 47. B(O 39,H 38) 0.9697 -0.000055 -0.0001 0.9696 48. B(O 39,C 35) 1.3393 -0.000011 0.0002 1.3394 49. A(C 1,C 0,H 38) 123.80 -0.000044 -0.18 123.62 50. A(C 5,C 0,H 10) 120.55 0.000045 -0.04 120.51 51. A(C 5,C 0,H 38) 90.95 0.000008 0.24 91.20 52. A(C 1,C 0,H 10) 118.25 -0.000045 0.04 118.29 53. A(H 10,C 0,H 38) 55.79 0.000038 -0.12 55.67 54. A(C 1,C 0,C 5) 121.18 0.000000 -0.00 121.18 55. A(C 0,C 1,C 2) 119.72 -0.000036 0.01 119.73 56. A(C 0,C 1,C 11) 117.56 0.000012 -0.00 117.55 57. A(C 2,C 1,C 11) 122.61 0.000025 -0.01 122.61 58. A(C 3,C 2,H 15) 119.60 -0.000067 0.02 119.62 59. A(C 1,C 2,C 3) 120.25 0.000032 -0.00 120.25 60. A(C 1,C 2,H 15) 120.13 0.000035 -0.02 120.11 61. A(C 2,C 3,C 4) 120.98 -0.000013 0.00 120.98 62. A(C 4,C 3,H 16) 118.90 0.000007 -0.00 118.90 63. A(C 2,C 3,H 16) 120.11 0.000006 0.00 120.11 64. A(C 5,C 4,C 9) 119.00 0.000016 0.00 119.00 65. A(C 3,C 4,C 9) 122.13 -0.000000 -0.01 122.12 66. A(C 3,C 4,C 5) 118.86 -0.000016 0.01 118.87 67. A(C 0,C 5,C 4) 118.87 0.000031 -0.01 118.86 68. A(C 0,C 5,C 6) 122.02 -0.000012 0.01 122.04 69. A(C 4,C 5,C 6) 119.10 -0.000019 -0.00 119.10 70. A(C 5,C 6,H 20) 119.18 -0.000022 0.01 119.19 71. A(C 7,C 6,H 20) 120.30 -0.000003 -0.01 120.29 72. A(H 20,C 6,H 38) 57.46 0.000009 -0.04 57.42 73. A(C 7,C 6,H 38) 134.93 -0.000009 0.19 135.11 74. A(C 5,C 6,H 38) 80.02 -0.000024 -0.12 79.90 75. A(C 5,C 6,C 7) 120.52 0.000025 -0.00 120.51 76. A(C 6,C 7,H 19) 120.17 0.000007 -0.00 120.16 77. A(C 6,C 7,C 8) 120.36 -0.000013 0.00 120.37 78. A(C 8,C 7,H 19) 119.47 0.000006 -0.00 119.47 79. A(C 9,C 8,H 18) 120.12 0.000003 -0.00 120.12 80. A(C 7,C 8,C 9) 120.39 -0.000009 0.00 120.39 81. A(C 7,C 8,H 18) 119.49 0.000006 0.00 119.49 82. A(C 4,C 9,C 8) 120.61 0.000000 0.00 120.61 83. A(C 4,C 9,H 17) 119.07 -0.000006 0.00 119.07 84. A(C 8,C 9,H 17) 120.32 0.000006 -0.00 120.31 85. A(C 0,H 10,H 38) 102.14 0.000032 0.11 102.25 86. A(C 1,C 11,O 13) 117.05 -0.000014 0.00 117.05 87. A(C 1,C 11,O 12) 121.96 0.000053 -0.01 121.95 88. A(O 12,C 11,O 13) 120.99 -0.000039 0.00 121.00 89. A(C 11,O 13,H 14) 112.24 -0.000046 0.00 112.24 90. A(H 38,H 20,O 39) 19.88 -0.000012 0.05 19.93 91. A(C 6,H 20,O 39) 108.09 -0.000014 0.25 108.34 92. A(C 6,H 20,H 38) 102.57 -0.000010 0.11 102.68 93. A(C 26,C 21,C 35) 117.92 -0.000070 0.00 117.92 94. A(C 22,C 21,C 35) 123.21 0.000076 0.02 123.23 95. A(C 22,C 21,C 26) 118.80 -0.000006 -0.02 118.79 96. A(C 23,C 22,C 33) 117.98 -0.000041 -0.02 117.96 97. A(C 21,C 22,C 33) 121.48 0.000049 0.00 121.48 98. A(C 21,C 22,C 23) 120.54 -0.000008 0.02 120.56 99. A(C 24,C 23,C 31) 119.96 -0.000002 0.02 119.98 100. A(C 22,C 23,C 31) 119.55 0.000004 -0.01 119.54 101. A(C 22,C 23,C 24) 120.43 -0.000003 -0.01 120.42 102. A(C 25,C 24,H 37) 120.22 -0.000001 0.00 120.22 103. A(C 23,C 24,H 37) 120.37 -0.000002 0.00 120.37 104. A(C 23,C 24,C 25) 119.40 0.000003 -0.00 119.40 105. A(C 26,C 25,C 29) 120.67 -0.000009 0.01 120.68 106. A(C 24,C 25,C 29) 118.68 0.000015 -0.01 118.67 107. A(C 24,C 25,C 26) 120.64 -0.000005 0.01 120.65 108. A(C 25,C 26,C 27) 117.70 0.000009 -0.03 117.67 109. A(C 21,C 26,C 27) 122.10 -0.000028 0.03 122.13 110. A(C 21,C 26,C 25) 120.17 0.000019 -0.00 120.17 111. L(C 26,C 27,N 28,C 21, 2) 174.66 -0.000006 0.15 174.81 112. L(C 26,C 27,N 28,C 21, 1) 185.23 -0.000029 0.08 185.32 113. L(C 25,C 29,N 30,C 24, 2) 181.98 0.000006 -0.22 181.76 114. L(C 25,C 29,N 30,C 24, 1) 178.17 0.000009 -0.02 178.15 115. L(C 23,C 31,N 32,C 24, 2) 172.13 0.000019 -0.21 171.92 116. L(C 23,C 31,N 32,C 24, 1) 180.68 -0.000020 0.04 180.71 117. L(C 22,C 33,N 36,C 21, 2) 182.13 -0.000010 -0.14 181.98 118. L(C 22,C 33,N 36,C 21, 1) 181.00 0.000035 -0.03 180.97 119. A(O 34,C 35,O 39) 121.67 -0.000043 0.01 121.68 120. A(C 21,C 35,O 39) 118.08 0.000101 -0.04 118.04 121. A(C 21,C 35,O 34) 120.24 -0.000058 0.03 120.26 122. A(C 0,H 38,C 6) 49.14 0.000007 -0.09 49.05 123. A(C 0,H 38,H 10) 22.07 -0.000070 0.01 22.09 124. A(C 0,H 38,H 20) 58.90 -0.000001 -0.07 58.84 125. A(C 0,H 38,O 39) 144.66 0.000035 -0.71 143.94 126. A(C 6,H 38,H 10) 57.93 -0.000023 -0.13 57.80 127. A(C 6,H 38,H 20) 19.97 0.000001 -0.07 19.90 128. A(C 6,H 38,O 39) 95.77 0.000026 -0.72 95.05 129. A(H 10,H 38,H 20) 59.08 -0.000005 -0.08 59.00 130. A(H 10,H 38,O 39) 147.38 0.000038 -1.06 146.32 131. A(H 20,H 38,O 39) 89.49 0.000029 -0.89 88.59 132. A(H 20,O 39,H 38) 70.63 -0.000017 0.84 71.47 133. A(H 20,O 39,C 35) 97.38 -0.000015 -0.23 97.14 134. A(C 35,O 39,H 38) 113.49 -0.000036 -0.06 113.44 135. D(C 2,C 1,C 0,C 5) 3.99 0.000018 -0.00 3.99 136. D(C 2,C 1,C 0,H 38) 119.37 -0.000013 0.20 119.57 137. D(C 11,C 1,C 0,H 10) 1.53 0.000015 0.01 1.54 138. D(C 2,C 1,C 0,H 10) -174.73 -0.000001 0.01 -174.72 139. D(C 11,C 1,C 0,C 5) -179.74 0.000034 -0.01 -179.75 140. D(C 3,C 2,C 1,C 0) -2.44 -0.000009 -0.00 -2.44 141. D(H 15,C 2,C 1,C 0) 175.76 -0.000016 -0.01 175.75 142. D(H 15,C 2,C 1,C 11) -0.31 -0.000032 -0.00 -0.32 143. D(C 3,C 2,C 1,C 11) -178.51 -0.000025 0.00 -178.51 144. D(C 4,C 3,C 2,H 15) -179.02 -0.000000 0.02 -179.00 145. D(H 16,C 3,C 2,C 1) 178.42 0.000002 0.00 178.42 146. D(H 16,C 3,C 2,H 15) 0.21 0.000006 0.01 0.22 147. D(C 4,C 3,C 2,C 1) -0.82 -0.000005 0.02 -0.80 148. D(C 5,C 4,C 3,C 2) 2.48 0.000009 -0.02 2.46 149. D(C 5,C 4,C 3,H 16) -176.76 0.000003 -0.01 -176.77 150. D(C 9,C 4,C 3,C 2) -177.87 0.000015 -0.03 -177.90 151. D(C 9,C 4,C 3,H 16) 2.88 0.000008 -0.02 2.86 152. D(C 6,C 5,C 0,H 10) -3.72 -0.000003 -0.02 -3.74 153. D(C 0,C 5,C 4,C 9) 179.39 -0.000006 0.02 179.41 154. D(C 6,C 5,C 4,C 3) 179.17 0.000006 0.02 179.19 155. D(C 6,C 5,C 4,C 9) -0.48 0.000000 0.03 -0.45 156. D(C 0,C 5,C 4,C 3) -0.96 -0.000001 0.02 -0.94 157. D(C 4,C 5,C 0,H 38) -133.61 0.000036 0.03 -133.58 158. D(C 4,C 5,C 0,H 10) 176.41 0.000003 -0.02 176.40 159. D(C 6,C 5,C 0,C 1) 177.59 -0.000022 -0.01 177.58 160. D(C 4,C 5,C 0,C 1) -2.28 -0.000015 -0.01 -2.29 161. D(H 38,C 6,C 5,C 0) -41.92 -0.000013 0.11 -41.81 162. D(H 20,C 6,C 5,C 0) 1.72 -0.000005 -0.08 1.64 163. D(H 20,C 6,C 5,C 4) -178.41 -0.000012 -0.08 -178.50 164. D(C 7,C 6,C 5,C 4) 1.18 -0.000002 -0.03 1.14 165. D(C 7,C 6,C 5,C 0) -178.69 0.000005 -0.03 -178.72 166. D(H 19,C 7,C 6,H 20) -1.13 0.000007 0.05 -1.08 167. D(H 19,C 7,C 6,C 5) 179.29 -0.000003 0.00 179.29 168. D(C 8,C 7,C 6,H 38) -108.50 0.000021 0.05 -108.44 169. D(C 8,C 7,C 6,H 20) 178.78 0.000013 0.06 178.84 170. D(C 8,C 7,C 6,C 5) -0.81 0.000003 0.01 -0.79 171. D(H 18,C 8,C 7,H 19) -0.28 0.000002 0.01 -0.26 172. D(H 18,C 8,C 7,C 6) 179.82 -0.000003 0.00 179.82 173. D(C 9,C 8,C 7,H 19) 179.62 0.000004 0.03 179.65 174. D(C 9,C 8,C 7,C 6) -0.28 -0.000002 0.02 -0.27 175. D(H 17,C 9,C 8,H 18) 0.86 -0.000003 0.00 0.87 176. D(C 4,C 9,C 8,H 18) -179.12 0.000001 -0.01 -179.13 177. D(C 4,C 9,C 8,C 7) 0.98 -0.000000 -0.03 0.96 178. D(H 17,C 9,C 4,C 5) 179.43 0.000006 -0.01 179.42 179. D(H 17,C 9,C 4,C 3) -0.21 -0.000000 -0.00 -0.21 180. D(H 17,C 9,C 8,C 7) -179.04 -0.000005 -0.01 -179.05 181. D(C 8,C 9,C 4,C 3) 179.77 -0.000005 0.01 179.78 182. D(C 8,C 9,C 4,C 5) -0.59 0.000001 0.00 -0.59 183. D(H 38,H 10,C 0,C 5) 67.79 0.000003 0.29 68.09 184. D(H 38,H 10,C 0,C 1) -113.47 0.000021 0.28 -113.19 185. D(O 12,C 11,C 1,C 2) 152.18 -0.000029 0.23 152.41 186. D(O 12,C 11,C 1,C 0) -23.97 -0.000043 0.23 -23.73 187. D(O 13,C 11,C 1,C 2) -27.28 -0.000032 0.21 -27.08 188. D(O 13,C 11,C 1,C 0) 156.57 -0.000046 0.21 156.78 189. D(H 14,O 13,C 11,O 12) 163.89 -0.000023 -0.09 163.80 190. D(H 14,O 13,C 11,C 1) -16.64 -0.000020 -0.06 -16.70 191. D(O 39,H 20,C 6,C 5) -73.55 0.000016 0.24 -73.31 192. D(O 39,H 20,C 6,C 7) 106.86 0.000006 0.19 107.05 193. D(O 39,H 20,C 6,H 38) -19.82 0.000013 -0.03 -19.85 194. D(H 38,H 20,C 6,C 7) 126.68 -0.000007 0.22 126.90 195. D(H 38,H 20,C 6,C 5) -53.73 0.000003 0.27 -53.46 196. D(C 23,C 22,C 21,C 35) 177.60 -0.000005 0.23 177.82 197. D(C 23,C 22,C 21,C 26) 0.51 -0.000004 0.07 0.58 198. D(C 33,C 22,C 21,C 35) -2.21 -0.000007 0.26 -1.95 199. D(C 33,C 22,C 21,C 26) -179.29 -0.000006 0.10 -179.19 200. D(C 31,C 23,C 22,C 33) -3.40 0.000006 -0.05 -3.45 201. D(C 31,C 23,C 22,C 21) 176.79 0.000004 -0.02 176.77 202. D(C 24,C 23,C 22,C 33) 179.59 0.000010 -0.07 179.52 203. D(C 24,C 23,C 22,C 21) -0.22 0.000008 -0.04 -0.26 204. D(H 37,C 24,C 23,C 31) 2.40 -0.000000 -0.02 2.39 205. D(H 37,C 24,C 23,C 22) 179.40 -0.000005 0.00 179.41 206. D(C 25,C 24,C 23,C 31) -176.51 0.000001 -0.04 -176.55 207. D(C 25,C 24,C 23,C 22) 0.49 -0.000003 -0.02 0.47 208. D(C 29,C 25,C 24,H 37) -0.94 -0.000005 0.03 -0.90 209. D(C 29,C 25,C 24,C 23) 177.98 -0.000007 0.06 178.04 210. D(C 26,C 25,C 24,H 37) -179.98 -0.000004 0.03 -179.95 211. D(C 26,C 25,C 24,C 23) -1.06 -0.000006 0.05 -1.01 212. D(C 27,C 26,C 25,C 29) 0.44 -0.000001 -0.01 0.43 213. D(C 27,C 26,C 25,C 24) 179.46 -0.000002 -0.01 179.46 214. D(C 21,C 26,C 25,C 29) -177.65 0.000011 -0.03 -177.68 215. D(C 21,C 26,C 25,C 24) 1.37 0.000010 -0.02 1.35 216. D(C 27,C 26,C 21,C 35) 3.68 0.000003 -0.20 3.47 217. D(C 27,C 26,C 21,C 22) -179.08 0.000007 -0.05 -179.14 218. D(C 25,C 26,C 21,C 35) -178.32 -0.000008 -0.19 -178.51 219. D(C 25,C 26,C 21,C 22) -1.08 -0.000005 -0.04 -1.12 220. D(O 39,C 35,C 21,C 26) -142.11 0.000051 -0.10 -142.21 221. D(O 39,C 35,C 21,C 22) 40.79 0.000050 -0.26 40.53 222. D(O 34,C 35,C 21,C 26) 36.70 0.000022 -0.21 36.49 223. D(O 34,C 35,C 21,C 22) -140.40 0.000021 -0.37 -140.77 224. D(C 0,H 38,H 20,O 39) 163.35 0.000023 0.24 163.58 225. D(C 6,H 38,H 20,O 39) 108.60 -0.000005 0.41 109.01 226. D(H 10,H 38,H 20,O 39) -170.84 -0.000059 0.27 -170.57 227. D(H 10,H 38,H 20,C 6) 80.56 -0.000054 -0.13 80.42 228. D(C 6,H 38,H 10,C 0) -59.39 -0.000025 -0.08 -59.47 229. D(H 20,H 38,H 10,C 0) -82.82 -0.000029 -0.02 -82.84 230. D(O 39,H 38,H 10,C 0) -99.99 0.000065 -0.09 -100.08 231. D(H 10,H 38,C 6,C 5) 47.30 -0.000062 0.06 47.36 232. D(H 20,H 38,C 6,C 7) -102.06 -0.000008 0.13 -101.93 233. D(H 20,H 38,C 6,C 5) 134.38 -0.000015 0.19 134.57 234. D(O 39,H 38,C 6,H 20) 72.28 0.000014 -0.70 71.58 235. D(O 39,H 38,C 6,C 7) -29.79 0.000006 -0.57 -30.35 236. D(H 10,H 38,C 6,C 7) 170.86 -0.000056 0.00 170.86 237. D(O 39,H 38,C 6,C 5) -153.34 -0.000001 -0.51 -153.85 238. D(H 10,H 38,C 0,C 1) 103.51 -0.000016 0.09 103.60 239. D(H 20,H 38,C 0,H 10) 83.72 0.000014 -0.07 83.65 240. D(O 39,H 38,H 20,C 6) -108.60 0.000005 -0.41 -109.01 241. D(H 20,H 38,C 0,C 5) -43.40 -0.000020 0.12 -43.28 242. D(H 20,H 38,C 0,C 1) -172.77 -0.000002 0.01 -172.75 243. D(O 39,H 38,C 0,H 10) 113.41 -0.000001 -1.37 112.05 244. D(C 0,H 38,H 20,C 6) 54.74 0.000027 -0.17 54.57 245. D(O 39,H 38,C 0,C 5) -13.70 -0.000035 -1.18 -14.88 246. D(O 39,H 38,C 0,C 1) -143.07 -0.000017 -1.28 -144.35 247. D(H 20,O 39,H 38,C 6) -18.99 -0.000002 0.15 -18.83 248. D(H 20,O 39,H 38,H 10) 14.67 -0.000080 0.04 14.72 249. D(C 35,O 39,H 38,C 6) 70.76 -0.000014 0.29 71.05 250. D(C 35,O 39,H 38,H 10) 104.42 -0.000092 0.18 104.60 251. D(C 35,O 39,H 38,H 20) 89.75 -0.000011 0.14 89.89 252. D(H 20,O 39,C 35,O 34) -108.59 0.000009 0.41 -108.17 253. D(H 20,O 39,C 35,C 21) 70.21 -0.000021 0.30 70.51 254. D(H 38,O 39,C 35,O 34) 179.37 0.000033 -0.39 178.98 255. D(H 38,O 39,C 35,C 21) -1.83 0.000003 -0.51 -2.34 256. D(C 35,O 39,H 38,C 0) 64.65 0.000001 1.25 65.90 257. D(H 38,O 39,H 20,C 6) 76.69 -0.000003 -0.34 76.35 258. D(C 35,O 39,H 20,H 38) -112.37 0.000033 0.00 -112.37 259. D(C 35,O 39,H 20,C 6) -35.68 0.000030 -0.34 -36.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.249 %) Internal coordinates : 0.000 s ( 0.489 %) B/P matrices and projection : 0.014 s (57.040 %) Hessian update/contruction : 0.002 s ( 8.343 %) Making the step : 0.006 s (24.946 %) Converting the step to Cartesian: 0.001 s ( 3.199 %) Storing new data : 0.000 s ( 0.192 %) Checking convergence : 0.000 s ( 0.285 %) Final printing : 0.001 s ( 5.249 %) Total time : 0.025 s Time for energy+gradient : 58.323 s Time for complete geometry iter : 58.694 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 29 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.145921 1.448003 1.998453 C -2.354166 0.792913 1.950767 C -2.384726 -0.626548 1.923269 C -1.215950 -1.341911 1.893664 C 0.044433 -0.684252 1.872859 C 0.078793 0.735323 1.936574 C 1.340158 1.399340 1.933777 C 2.503733 0.681876 1.847081 C 2.468939 -0.735397 1.775561 C 1.271747 -1.401518 1.798034 H -1.150483 2.533613 2.106886 C -3.606268 1.632121 2.016920 O -3.612472 2.727125 2.511907 O -4.730337 1.096605 1.503849 H -4.545419 0.339982 0.923306 H -3.337712 -1.153234 1.955311 H -1.241505 -2.431706 1.898540 H 1.247261 -2.490653 1.758653 H 3.402396 -1.291554 1.703950 H 3.463562 1.195554 1.833830 H 1.368633 2.486334 2.007698 C 0.462905 1.250853 -1.261973 C -0.916766 1.016888 -1.231694 C -1.420047 -0.293906 -1.274623 C -0.555520 -1.376083 -1.353222 C 0.818275 -1.152784 -1.379424 C 1.331969 0.154074 -1.348418 C 2.765741 0.310884 -1.366076 N 3.919592 0.325355 -1.346200 C 1.703098 -2.290103 -1.417933 N 2.382481 -3.223563 -1.429726 C -2.839678 -0.513075 -1.171685 N -3.972146 -0.670529 -1.011176 C -1.863199 2.102540 -1.160755 O 2.031999 2.880872 -1.940688 C 1.072174 2.644365 -1.266642 N -2.635622 2.958326 -1.085404 H -0.945354 -2.390346 -1.376654 H -0.262123 3.259243 0.001370 O 0.518718 3.575600 -0.478932 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.165476 2.736330 3.776529 1 C 6.0000 0 12.011 -4.448730 1.498388 3.686414 2 C 6.0000 0 12.011 -4.506478 -1.184003 3.634452 3 C 6.0000 0 12.011 -2.297813 -2.535845 3.578506 4 C 6.0000 0 12.011 0.083966 -1.293048 3.539190 5 C 6.0000 0 12.011 0.148897 1.389559 3.659594 6 C 6.0000 0 12.011 2.532531 2.644369 3.654308 7 C 6.0000 0 12.011 4.731370 1.288559 3.490477 8 C 6.0000 0 12.011 4.665619 -1.389698 3.355323 9 C 6.0000 0 12.011 2.403254 -2.648485 3.397791 10 H 1.0000 0 1.008 -2.174099 4.787835 3.981438 11 C 6.0000 0 12.011 -6.814859 3.084262 3.811426 12 O 8.0000 0 15.999 -6.826583 5.153518 4.746817 13 O 8.0000 0 15.999 -8.939042 2.072282 2.841863 14 H 1.0000 0 1.008 -8.589597 0.642474 1.744795 15 H 1.0000 0 1.008 -6.307362 -2.179296 3.695002 16 H 1.0000 0 1.008 -2.346104 -4.595258 3.587721 17 H 1.0000 0 1.008 2.356982 -4.706652 3.323373 18 H 1.0000 0 1.008 6.429596 -2.440683 3.219998 19 H 1.0000 0 1.008 6.545183 2.259270 3.465437 20 H 1.0000 0 1.008 2.586341 4.698491 3.793999 21 C 6.0000 0 12.011 0.874764 2.363770 -2.384784 22 C 6.0000 0 12.011 -1.732437 1.921640 -2.327563 23 C 6.0000 0 12.011 -2.683500 -0.555403 -2.408689 24 C 6.0000 0 12.011 -1.049781 -2.600420 -2.557219 25 C 6.0000 0 12.011 1.546315 -2.178447 -2.606733 26 C 6.0000 0 12.011 2.517057 0.291158 -2.548140 27 C 6.0000 0 12.011 5.226494 0.587486 -2.581510 28 N 7.0000 0 14.007 7.406956 0.614831 -2.543950 29 C 6.0000 0 12.011 3.218388 -4.327668 -2.679505 30 N 7.0000 0 14.007 4.502238 -6.091652 -2.701790 31 C 6.0000 0 12.011 -5.366213 -0.969571 -2.214165 32 N 7.0000 0 14.007 -7.506267 -1.267116 -1.910846 33 C 6.0000 0 12.011 -3.520936 3.973224 -2.193508 34 O 8.0000 0 15.999 3.839921 5.444059 -3.667368 35 C 6.0000 0 12.011 2.026115 4.997125 -2.393607 36 N 7.0000 0 14.007 -4.980603 5.590425 -2.051116 37 H 1.0000 0 1.008 -1.786460 -4.517098 -2.601500 38 H 1.0000 0 1.008 -0.495340 6.159076 0.002589 39 O 8.0000 0 15.999 0.980235 6.756904 -0.905051 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375236422801 0.00000000 0.00000000 C 2 1 0 1.420055306509 119.71765383 0.00000000 C 3 2 1 1.370641114880 120.24961929 357.55931376 C 4 3 2 1.421800026482 120.98490613 359.20239213 C 1 2 3 1.418331983490 121.18282961 3.98680739 C 6 1 2 1.425470954746 122.01223220 177.58998556 C 7 6 1 1.369736561350 120.51872162 181.26808503 C 8 7 6 1.419502650611 120.35396662 359.21251366 C 9 8 7 1.370215662673 120.39574933 359.72854043 H 1 2 3 1.091021103071 118.27846533 185.26510101 C 2 1 3 1.508776180074 117.55730646 176.26781721 O 12 2 1 1.201700195319 121.94990037 336.26458668 O 12 2 1 1.346681604136 117.05257511 156.77426062 H 14 12 2 0.971443521124 112.24172907 343.29653672 H 3 2 1 1.089315764039 120.10300849 175.75246170 H 4 3 2 1.090105191287 120.11148411 178.42293314 H 10 9 8 1.090121481113 120.31386599 180.95284881 H 9 8 7 1.088935442827 119.48753617 179.81539577 H 8 7 6 1.088719828676 120.16902974 179.29250574 H 7 6 1 1.089877505606 119.18140723 1.63956673 C 6 1 2 3.262517122470 93.72892413 97.47352739 C 22 6 1 1.399696312326 80.57987065 320.30236959 C 23 22 6 1.404747992309 120.56121775 275.16320064 C 24 23 22 1.387332133316 120.42048826 359.73680573 C 25 24 23 1.392070995584 119.40095387 0.46757957 C 22 6 1 1.402022989621 90.56232707 201.18852881 C 27 22 6 1.442429636493 122.13087349 260.41577259 N 28 27 22 1.154112723653 174.22489544 159.27535245 C 26 25 24 1.441488374928 118.66648698 178.03479784 N 30 26 25 1.154577542144 177.93597854 333.14389105 C 24 23 22 1.440132747354 119.53755457 176.76384753 N 32 24 23 1.154572897677 176.01471650 286.70900840 C 23 22 6 1.442014532112 121.47696549 95.38276208 O 22 6 1 2.362132220488 117.96590983 103.70982450 C 35 22 6 1.196468258638 33.78147628 305.93786647 N 34 23 22 1.155285271840 178.65105903 223.29384333 H 25 24 23 1.086852123949 120.37451432 179.40383780 H 36 35 22 1.940689883128 148.98302623 179.57316429 O 39 36 35 0.969785345308 39.30131307 358.26461799 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598820208487 0.00000000 0.00000000 C 2 1 0 2.683515624323 119.71765383 0.00000000 C 3 2 1 2.590136335016 120.24961929 357.55931376 C 4 3 2 2.686812667253 120.98490613 359.20239213 C 1 2 3 2.680259015777 121.18282961 3.98680739 C 6 1 2 2.693749716329 122.01223220 177.58998556 C 7 6 1 2.588426976570 120.51872162 181.26808503 C 8 7 6 2.682471256030 120.35396662 359.21251366 C 9 8 7 2.589332346861 120.39574933 359.72854043 H 1 2 3 2.061731091133 118.27846533 185.26510101 C 2 1 3 2.851173777723 117.55730646 176.26781721 O 12 2 1 2.270884264232 121.94990037 336.26458668 O 12 2 1 2.544859421407 117.05257511 156.77426062 H 14 12 2 1.835762209496 112.24172907 343.29653672 H 3 2 1 2.058508467398 120.10300849 175.75246170 H 4 3 2 2.060000268698 120.11148411 178.42293314 H 10 9 8 2.060031052009 120.31386599 180.95284881 H 9 8 7 2.057789764463 119.48753617 179.81539577 H 8 7 6 2.057382312768 120.16902974 179.29250574 H 7 6 1 2.059570005117 119.18140723 1.63956673 C 6 1 2 6.165263868698 93.72892413 97.47352739 C 22 6 1 2.645042700956 80.57987065 320.30236959 C 23 22 6 2.654588992639 120.56121775 275.16320064 C 24 23 22 2.621677788757 120.42048826 359.73680573 C 25 24 23 2.630632940629 119.40095387 0.46757957 C 22 6 1 2.649439483845 90.56232707 201.18852881 C 27 22 6 2.725796980424 122.13087349 260.41577259 N 28 27 22 2.180956975378 174.22489544 159.27535245 C 26 25 24 2.724018253845 118.66648698 178.03479784 N 30 26 25 2.181835355027 177.93597854 333.14389105 C 24 23 22 2.721456488991 119.53755457 176.76384753 N 32 24 23 2.181826578257 176.01471650 286.70900840 C 23 22 6 2.725012546827 121.47696549 95.38276208 O 22 6 1 4.463782988833 117.96590983 103.70982450 C 35 22 6 2.260997336755 33.78147628 305.93786647 N 34 23 22 2.183172770331 178.65105903 223.29384333 H 25 24 23 2.053852862334 120.37451432 179.40383780 H 36 35 22 3.667372389983 148.98302623 179.57316429 O 39 36 35 1.832628711323 39.30131307 358.26461799 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18256 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48138 la=0 lb=0: 4888 shell pairs la=1 lb=0: 6570 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2483 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.792290686220 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.281e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209806 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26496 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59211 Total number of batches ... 483 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129857 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3246 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -1364.3132123959962883 0.00e+00 9.41e-05 1.25e-03 4.18e-03 0.700 4.0 2 -1364.3132403714903376 -2.80e-05 8.08e-05 1.11e-03 3.43e-03 0.700 1.8 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -1364.3132635018150722 -2.31e-05 2.40e-04 3.38e-03 2.73e-03 1.8 *** Restarting incremental Fock matrix formation *** 4 -1364.3133333973278241 -6.99e-05 4.95e-05 3.62e-04 8.59e-05 4.1 5 -1364.3133350927214451 -1.70e-06 3.82e-05 2.41e-04 3.39e-05 2.9 6 -1364.3133352332902177 -1.41e-07 1.37e-05 1.30e-04 4.72e-05 2.7 7 -1364.3133353969565178 -1.64e-07 6.04e-06 3.89e-05 1.24e-05 2.6 8 -1364.3133354059978046 -9.04e-09 2.57e-06 2.11e-05 5.91e-06 2.4 9 -1364.3133354080214303 -2.02e-09 1.33e-06 1.26e-05 2.60e-06 2.2 10 -1364.3133354090300600 -1.01e-09 4.85e-07 3.45e-06 7.62e-07 2.1 11 -1364.3133354090009561 2.91e-11 2.40e-07 1.37e-06 5.54e-07 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.731 sec) Old exchange energy : -55.874907743 Eh New exchange energy : -55.874971500 Eh Exchange energy change after final integration : -0.000063757 Eh Total energy after final integration : -1364.313399166 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31339916634533 Eh -37124.85498 eV Components: Nuclear Repulsion : 2842.79229068621999 Eh 77356.31095 eV Electronic Energy : -4207.10562609511908 Eh -114481.16420 eV One Electron Energy: -7500.16715198305792 Eh -204089.92394 eV Two Electron Energy: 3293.06152588793884 Eh 89608.75974 eV Virial components: Potential Energy : -2721.72515719691455 Eh -74061.90676 eV Kinetic Energy : 1357.41175803056922 Eh 36937.05178 eV Virial Ratio : 2.00508441237152 DFT components: N(Alpha) : 100.999669321823 electrons N(Beta) : 100.999669321823 electrons N(Total) : 201.999338643645 electrons E(X) : -120.658482326037 Eh E(C) : -8.585494801054 Eh E(XC) : -129.243977127091 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.9104e-11 Tolerance : 1.0000e-09 Last MAX-Density change ... 1.3744e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 2.4039e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 2.7255e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 5.5365e-07 Tolerance : 2.0000e-06 Last Orbital Rotation ... 1.1039e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 38.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.3 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6147, 0.9635, 0.2437) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111065150 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424464316485 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.0 sec) done ( 14.6 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000126549 0.000666089 0.001322057 2 C : -0.000602795 0.000186103 0.001161733 3 C : -0.000535713 -0.000815866 0.001066867 4 C : -0.000464972 -0.001104909 0.001075437 5 C : 0.000051952 -0.000709862 0.001345503 6 C : 0.000205462 0.000398205 0.001455562 7 C : 0.000731902 0.000736995 0.001272262 8 C : 0.000981871 0.000301316 0.001029592 9 C : 0.000938816 -0.000410865 0.001036726 10 C : 0.000589079 -0.000947341 0.001145791 11 H : -0.000037398 0.000288641 0.000240296 12 C : -0.000858305 0.000493309 0.000579027 13 O : -0.000389987 0.000561965 0.000437248 14 O : -0.000895189 0.000109751 0.000215739 15 H : -0.000293002 0.000085443 0.000054029 16 H : -0.000177459 -0.000247624 0.000161721 17 H : -0.000113797 -0.000299408 0.000137755 18 H : 0.000103989 -0.000289918 0.000181792 19 H : 0.000234119 -0.000127186 0.000128836 20 H : 0.000225431 0.000116553 0.000126803 21 H : 0.000169317 0.000245572 0.000215404 22 C : 0.000193990 0.000632979 -0.001244753 23 C : -0.000445100 0.000323191 -0.001352022 24 C : -0.000554477 -0.000466686 -0.001334589 25 C : -0.000331287 -0.000915761 -0.001122827 26 C : 0.000105867 -0.000768560 -0.001152601 27 C : 0.000486409 -0.000095498 -0.001295313 28 C : 0.001183787 0.000102557 -0.000842861 29 N : 0.001231639 0.000095031 -0.000444656 30 C : 0.000354117 -0.001087083 -0.000663204 31 N : 0.000407070 -0.000958930 -0.000274701 32 C : -0.000937488 -0.000613881 -0.001008030 33 N : -0.001058655 -0.000616315 -0.000702576 34 C : -0.000694814 0.000970817 -0.000969845 35 O : 0.000356278 0.000772647 -0.000479409 36 C : 0.000389801 0.001124483 -0.000553179 37 N : -0.000658413 0.001028193 -0.000667678 38 H : -0.000104143 -0.000294821 -0.000152158 39 H : 0.000124604 0.000422349 -0.000107812 40 O : 0.000214044 0.001108326 -0.000021965 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0076552245 RMS gradient ... 0.0006988232 MAX gradient ... 0.0014555622 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000000473 0.000171705 0.000023233 2 C : -0.000015281 0.000082423 0.000001235 3 C : -0.000046288 -0.000010004 0.000008543 4 C : 0.000036073 -0.000023748 0.000002124 5 C : 0.000000786 0.000016911 0.000002719 6 C : -0.000011640 -0.000096796 -0.000015142 7 C : 0.000036249 -0.000024702 -0.000009204 8 C : 0.000011471 0.000039549 -0.000000686 9 C : 0.000040592 0.000006121 0.000003723 10 C : -0.000026413 -0.000020185 0.000002104 11 H : -0.000020653 -0.000203063 -0.000021240 12 C : 0.000002457 -0.000041823 0.000014874 13 O : 0.000004717 0.000038042 0.000003768 14 O : 0.000000434 -0.000009855 -0.000005030 15 H : -0.000003755 -0.000009382 -0.000009848 16 H : -0.000008899 0.000017304 0.000003238 17 H : 0.000004597 0.000000225 -0.000000102 18 H : 0.000001107 0.000001182 -0.000000085 19 H : 0.000000327 0.000004089 -0.000001340 20 H : -0.000000543 0.000003700 -0.000000276 21 H : -0.000008317 0.000038275 -0.000004730 22 C : -0.000008300 0.000011382 0.000024190 23 C : -0.000006634 -0.000000820 -0.000031849 24 C : 0.000003718 0.000012532 0.000043444 25 C : 0.000010383 0.000003259 -0.000000004 26 C : -0.000019234 -0.000008809 -0.000058371 27 C : 0.000000548 0.000011153 -0.000008837 28 C : 0.000006579 0.000002723 0.000027075 29 N : -0.000001439 -0.000002754 -0.000015676 30 C : -0.000001507 0.000002890 0.000102429 31 N : -0.000002566 0.000000352 -0.000057260 32 C : 0.000006997 -0.000011635 -0.000086410 33 N : -0.000008459 0.000017067 0.000052619 34 C : 0.000013097 -0.000023551 0.000087511 35 O : 0.000028223 0.000015696 -0.000027251 36 C : -0.000002335 0.000011925 -0.000014866 37 N : -0.000015024 0.000017313 -0.000053601 38 H : 0.000000776 0.000002941 -0.000000373 39 H : -0.000032195 -0.000092760 -0.000004722 40 O : 0.000029879 0.000051128 0.000024071 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001608782 0.0001421955 0.0001786472 Norm of the Cartesian gradient ... 0.0004087259 RMS gradient ... 0.0000373114 MAX gradient ... 0.0002030631 ------- TIMINGS ------- Total SCF gradient time .... 17.176 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.127 sec ( 0.7%) RI-J Coulomb gradient .... 0.957 sec ( 5.6%) COSX gradient .... 14.612 sec ( 85.1%) XC gradient .... 1.422 sec ( 8.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.2 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424464316 Eh Current gradient norm .... 0.000408726 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999624688 Lowest eigenvalues of augmented Hessian: -0.000001332 0.000311332 0.000598353 0.001050807 0.001389290 Length of the computed step .... 0.027405233 The final length of the internal step .... 0.027405233 Converting the step to Cartesian space: Initial RMS(Int)= 0.0017028783 Transforming coordinates: Iter 0: RMS(Cart)= 0.0020099390 RMS(Int)= 0.0016571063 Iter 5: RMS(Cart)= 0.0000115060 RMS(Int)= 0.0000064087 Iter 10: RMS(Cart)= 0.0000003570 RMS(Int)= 0.0000001992 done Storing new coordinates .... done The predicted energy change is .... -0.000000666 Previously predicted energy change .... -0.000002962 Actually observed energy change .... -0.000001612 Ratio of predicted to observed change .... 0.544113970 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000016116 0.0000050000 YES RMS gradient 0.0000216945 0.0001000000 YES MAX gradient 0.0001502396 0.0003000000 YES RMS step 0.0017028783 0.0020000000 YES MAX step 0.0103482627 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0055 Max(Angles) 0.31 Max(Dihed) 0.55 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3752 -0.000014 0.0000 1.3753 2. B(C 2,C 1) 1.4201 0.000014 -0.0000 1.4200 3. B(C 3,C 2) 1.3706 0.000060 -0.0000 1.3706 4. B(C 4,C 3) 1.4218 0.000014 -0.0000 1.4218 5. B(C 5,C 4) 1.4214 -0.000024 0.0001 1.4215 6. B(C 5,C 0) 1.4183 0.000048 0.0000 1.4183 7. B(C 6,C 5) 1.4255 0.000046 -0.0001 1.4254 8. B(C 7,C 6) 1.3697 -0.000012 0.0000 1.3698 9. B(C 8,C 7) 1.4195 0.000013 -0.0000 1.4195 10. B(C 9,C 8) 1.3702 0.000052 -0.0000 1.3702 11. B(C 9,C 4) 1.4235 0.000012 -0.0000 1.4235 12. B(H 10,C 0) 1.0910 -0.000150 0.0004 1.0915 13. B(C 11,C 1) 1.5088 -0.000013 0.0000 1.5088 14. B(O 12,C 11) 1.2017 0.000037 -0.0000 1.2017 15. B(O 13,C 11) 1.3467 0.000016 0.0000 1.3467 16. B(H 14,O 13) 0.9714 0.000012 -0.0000 0.9714 17. B(H 15,C 2) 1.0893 -0.000000 0.0000 1.0893 18. B(H 16,C 3) 1.0901 -0.000001 0.0000 1.0901 19. B(H 17,C 9) 1.0901 -0.000001 0.0000 1.0901 20. B(H 18,C 8) 1.0889 -0.000002 0.0000 1.0889 21. B(H 19,C 7) 1.0887 0.000001 -0.0000 1.0887 22. B(H 20,C 6) 1.0899 0.000013 -0.0001 1.0898 23. B(C 22,C 21) 1.3997 -0.000007 0.0000 1.3997 24. B(C 23,C 22) 1.4047 -0.000032 0.0000 1.4048 25. B(C 24,C 23) 1.3873 -0.000004 -0.0000 1.3873 26. B(C 25,C 24) 1.3921 -0.000004 -0.0000 1.3921 27. B(C 26,C 25) 1.4045 0.000021 0.0000 1.4045 28. B(C 26,C 21) 1.4020 0.000000 0.0000 1.4021 29. B(C 27,C 26) 1.4424 0.000006 0.0000 1.4424 30. B(N 28,C 27) 1.1541 -0.000001 0.0000 1.1541 31. B(C 29,C 25) 1.4415 -0.000004 0.0000 1.4415 32. B(C 29,H 17) 3.2154 -0.000013 0.0003 3.2157 33. B(N 30,C 29) 1.1546 -0.000000 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 -0.000004 -0.0000 1.4401 35. B(N 32,H 15) 3.0717 0.000002 0.0013 3.0731 36. B(N 32,C 31) 1.1546 0.000013 -0.0000 1.1546 37. B(C 33,C 22) 1.4420 -0.000003 -0.0000 1.4420 38. B(C 35,O 34) 1.1965 0.000042 0.0000 1.1965 39. B(C 35,C 21) 1.5209 -0.000017 -0.0000 1.5209 40. B(N 36,C 33) 1.1553 0.000019 0.0000 1.1553 41. B(H 37,C 24) 1.0869 -0.000003 0.0000 1.0869 42. B(H 38,C 0) 2.8373 -0.000016 0.0028 2.8401 43. B(H 38,C 6) 3.1242 0.000011 0.0055 3.1297 44. B(H 38,H 10) 2.3977 0.000009 0.0022 2.3999 45. B(H 38,H 20) 2.6985 -0.000019 0.0052 2.7038 46. B(O 39,H 20) 2.8447 0.000017 0.0019 2.8466 47. B(O 39,H 38) 0.9698 0.000054 -0.0000 0.9697 48. B(O 39,C 35) 1.3394 -0.000015 -0.0000 1.3394 49. A(C 1,C 0,H 38) 123.60 -0.000003 -0.09 123.51 50. A(C 5,C 0,H 10) 120.53 0.000015 -0.01 120.51 51. A(C 5,C 0,H 38) 91.21 0.000012 0.09 91.29 52. A(C 1,C 0,H 10) 118.28 -0.000017 0.02 118.30 53. A(H 10,C 0,H 38) 55.67 -0.000004 -0.02 55.65 54. A(C 1,C 0,C 5) 121.18 0.000002 -0.00 121.18 55. A(C 0,C 1,C 2) 119.72 -0.000004 0.01 119.72 56. A(C 0,C 1,C 11) 117.56 0.000026 -0.01 117.55 57. A(C 2,C 1,C 11) 122.61 -0.000022 -0.00 122.61 58. A(C 3,C 2,H 15) 119.62 0.000024 -0.00 119.62 59. A(C 1,C 2,C 3) 120.25 -0.000003 -0.00 120.25 60. A(C 1,C 2,H 15) 120.10 -0.000021 0.01 120.11 61. A(C 2,C 3,C 4) 120.98 -0.000001 -0.00 120.98 62. A(C 4,C 3,H 16) 118.90 -0.000003 0.00 118.90 63. A(C 2,C 3,H 16) 120.11 0.000004 -0.00 120.11 64. A(C 5,C 4,C 9) 119.00 -0.000009 0.00 119.00 65. A(C 3,C 4,C 9) 122.14 0.000017 -0.01 122.13 66. A(C 3,C 4,C 5) 118.86 -0.000007 0.00 118.87 67. A(C 0,C 5,C 4) 118.88 0.000013 -0.00 118.87 68. A(C 0,C 5,C 6) 122.01 -0.000025 0.01 122.02 69. A(C 4,C 5,C 6) 119.11 0.000012 -0.01 119.11 70. A(C 5,C 6,H 20) 119.18 -0.000004 0.00 119.18 71. A(C 7,C 6,H 20) 120.30 -0.000002 -0.00 120.30 72. A(H 20,C 6,H 38) 57.43 -0.000014 0.00 57.43 73. A(C 7,C 6,H 38) 135.10 0.000011 0.02 135.12 74. A(C 5,C 6,H 38) 79.90 0.000005 -0.02 79.88 75. A(C 5,C 6,C 7) 120.52 0.000006 0.00 120.52 76. A(C 6,C 7,H 19) 120.17 0.000001 -0.00 120.17 77. A(C 6,C 7,C 8) 120.35 -0.000009 0.00 120.36 78. A(C 8,C 7,H 19) 119.48 0.000008 -0.00 119.47 79. A(C 9,C 8,H 18) 120.12 0.000004 0.00 120.12 80. A(C 7,C 8,C 9) 120.40 -0.000001 -0.00 120.39 81. A(C 7,C 8,H 18) 119.49 -0.000002 0.00 119.49 82. A(C 4,C 9,C 8) 120.61 0.000003 -0.00 120.61 83. A(C 4,C 9,H 17) 119.07 -0.000004 -0.00 119.07 84. A(C 8,C 9,H 17) 120.31 0.000001 0.00 120.32 85. A(C 0,H 10,H 38) 102.26 0.000036 0.03 102.29 86. A(C 1,C 11,O 13) 117.05 -0.000018 0.00 117.05 87. A(C 1,C 11,O 12) 121.95 0.000007 0.00 121.95 88. A(O 12,C 11,O 13) 121.00 0.000011 -0.00 120.99 89. A(C 11,O 13,H 14) 112.24 0.000012 -0.00 112.24 90. A(H 38,H 20,O 39) 19.93 0.000010 -0.01 19.91 91. A(C 6,H 20,O 39) 108.35 0.000017 0.01 108.35 92. A(C 6,H 20,H 38) 102.68 0.000013 0.04 102.71 93. A(C 26,C 21,C 35) 117.92 0.000074 -0.02 117.90 94. A(C 22,C 21,C 35) 123.24 -0.000076 0.02 123.26 95. A(C 22,C 21,C 26) 118.79 0.000002 -0.00 118.78 96. A(C 23,C 22,C 33) 117.96 -0.000013 -0.01 117.95 97. A(C 21,C 22,C 33) 121.48 -0.000002 0.00 121.48 98. A(C 21,C 22,C 23) 120.56 0.000015 0.00 120.56 99. A(C 24,C 23,C 31) 119.98 0.000026 -0.00 119.97 100. A(C 22,C 23,C 31) 119.54 -0.000024 0.01 119.54 101. A(C 22,C 23,C 24) 120.42 -0.000002 -0.00 120.42 102. A(C 25,C 24,H 37) 120.22 0.000002 0.00 120.22 103. A(C 23,C 24,H 37) 120.37 0.000001 0.00 120.37 104. A(C 23,C 24,C 25) 119.40 -0.000002 -0.00 119.40 105. A(C 26,C 25,C 29) 120.68 0.000001 -0.00 120.68 106. A(C 24,C 25,C 29) 118.67 -0.000008 -0.00 118.66 107. A(C 24,C 25,C 26) 120.65 0.000007 0.00 120.65 108. A(C 25,C 26,C 27) 117.67 -0.000000 -0.02 117.66 109. A(C 21,C 26,C 27) 122.13 0.000020 0.02 122.15 110. A(C 21,C 26,C 25) 120.17 -0.000019 0.00 120.17 111. L(C 26,C 27,N 28,C 21, 2) 174.81 0.000006 -0.07 174.73 112. L(C 26,C 27,N 28,C 21, 1) 185.32 0.000014 0.04 185.35 113. L(C 25,C 29,N 30,C 24, 2) 181.76 -0.000032 0.22 181.98 114. L(C 25,C 29,N 30,C 24, 1) 178.15 -0.000003 -0.00 178.14 115. L(C 23,C 31,N 32,C 24, 2) 171.92 -0.000028 0.22 172.14 116. L(C 23,C 31,N 32,C 24, 1) 180.71 0.000028 -0.01 180.70 117. L(C 22,C 33,N 36,C 21, 2) 181.98 -0.000029 0.21 182.19 118. L(C 22,C 33,N 36,C 21, 1) 180.97 0.000002 -0.01 180.96 119. A(O 34,C 35,O 39) 121.69 0.000055 -0.02 121.67 120. A(C 21,C 35,O 39) 118.01 -0.000119 0.04 118.06 121. A(C 21,C 35,O 34) 120.28 0.000065 -0.02 120.26 122. A(C 0,H 38,C 6) 49.03 0.000010 -0.08 48.95 123. A(C 0,H 38,H 10) 22.07 -0.000031 -0.02 22.05 124. A(C 0,H 38,H 20) 58.81 0.000008 -0.09 58.72 125. A(C 0,H 38,O 39) 143.87 0.000023 -0.31 143.56 126. A(C 6,H 38,H 10) 57.77 -0.000005 -0.11 57.66 127. A(C 6,H 38,H 20) 19.90 0.000001 -0.04 19.86 128. A(C 6,H 38,O 39) 95.03 0.000013 -0.21 94.81 129. A(H 10,H 38,H 20) 58.96 0.000006 -0.10 58.86 130. A(H 10,H 38,O 39) 146.30 0.000021 -0.21 146.09 131. A(H 20,H 38,O 39) 88.57 0.000010 -0.18 88.39 132. A(H 20,O 39,H 38) 71.50 -0.000020 0.20 71.70 133. A(H 20,O 39,C 35) 97.15 0.000038 -0.19 96.96 134. A(C 35,O 39,H 38) 113.40 -0.000015 0.06 113.46 135. D(C 2,C 1,C 0,C 5) 3.99 0.000007 -0.01 3.98 136. D(C 2,C 1,C 0,H 38) 119.56 0.000024 0.03 119.59 137. D(C 11,C 1,C 0,H 10) 1.53 0.000011 -0.01 1.53 138. D(C 2,C 1,C 0,H 10) -174.73 0.000010 -0.01 -174.74 139. D(C 11,C 1,C 0,C 5) -179.75 0.000008 -0.01 -179.75 140. D(C 3,C 2,C 1,C 0) -2.44 0.000000 0.01 -2.43 141. D(H 15,C 2,C 1,C 0) 175.75 -0.000001 0.01 175.76 142. D(H 15,C 2,C 1,C 11) -0.32 -0.000004 0.01 -0.31 143. D(C 3,C 2,C 1,C 11) -178.51 -0.000002 0.01 -178.50 144. D(C 4,C 3,C 2,H 15) -179.00 -0.000003 -0.00 -179.00 145. D(H 16,C 3,C 2,C 1) 178.42 -0.000004 -0.00 178.42 146. D(H 16,C 3,C 2,H 15) 0.22 -0.000001 0.00 0.22 147. D(C 4,C 3,C 2,C 1) -0.80 -0.000005 -0.00 -0.80 148. D(C 5,C 4,C 3,C 2) 2.46 0.000002 -0.01 2.45 149. D(C 5,C 4,C 3,H 16) -176.77 0.000001 -0.01 -176.78 150. D(C 9,C 4,C 3,C 2) -177.91 -0.000002 -0.00 -177.91 151. D(C 9,C 4,C 3,H 16) 2.86 -0.000004 -0.00 2.86 152. D(C 6,C 5,C 0,H 10) -3.72 -0.000007 -0.01 -3.73 153. D(C 0,C 5,C 4,C 9) 179.42 0.000009 0.01 179.42 154. D(C 6,C 5,C 4,C 3) 179.18 -0.000002 0.02 179.20 155. D(C 6,C 5,C 4,C 9) -0.46 0.000002 0.01 -0.45 156. D(C 0,C 5,C 4,C 3) -0.94 0.000005 0.01 -0.93 157. D(C 4,C 5,C 0,H 38) -133.56 -0.000017 0.05 -133.52 158. D(C 4,C 5,C 0,H 10) 176.41 -0.000014 -0.00 176.40 159. D(C 6,C 5,C 0,C 1) 177.59 -0.000003 -0.01 177.58 160. D(C 4,C 5,C 0,C 1) -2.29 -0.000010 -0.00 -2.29 161. D(H 38,C 6,C 5,C 0) -41.83 0.000014 0.00 -41.82 162. D(H 20,C 6,C 5,C 0) 1.64 0.000003 -0.02 1.62 163. D(H 20,C 6,C 5,C 4) -178.49 0.000010 -0.02 -178.51 164. D(C 7,C 6,C 5,C 4) 1.14 0.000002 -0.01 1.13 165. D(C 7,C 6,C 5,C 0) -178.73 -0.000005 -0.01 -178.74 166. D(H 19,C 7,C 6,H 20) -1.08 -0.000006 0.01 -1.07 167. D(H 19,C 7,C 6,C 5) 179.29 0.000001 -0.00 179.29 168. D(C 8,C 7,C 6,H 38) -108.44 -0.000028 0.02 -108.42 169. D(C 8,C 7,C 6,H 20) 178.84 -0.000011 0.01 178.85 170. D(C 8,C 7,C 6,C 5) -0.79 -0.000003 0.00 -0.78 171. D(H 18,C 8,C 7,H 19) -0.26 -0.000000 0.00 -0.26 172. D(H 18,C 8,C 7,C 6) 179.82 0.000004 -0.00 179.82 173. D(C 9,C 8,C 7,H 19) 179.65 -0.000005 0.01 179.66 174. D(C 9,C 8,C 7,C 6) -0.27 -0.000001 0.01 -0.26 175. D(H 17,C 9,C 8,H 18) 0.87 0.000004 0.00 0.87 176. D(C 4,C 9,C 8,H 18) -179.13 0.000000 0.00 -179.13 177. D(C 4,C 9,C 8,C 7) 0.96 0.000005 -0.01 0.95 178. D(H 17,C 9,C 4,C 5) 179.43 -0.000009 -0.00 179.42 179. D(H 17,C 9,C 4,C 3) -0.21 -0.000004 -0.01 -0.22 180. D(H 17,C 9,C 8,C 7) -179.05 0.000008 -0.01 -179.05 181. D(C 8,C 9,C 4,C 3) 179.79 -0.000001 -0.01 179.78 182. D(C 8,C 9,C 4,C 5) -0.58 -0.000006 -0.00 -0.58 183. D(H 38,H 10,C 0,C 5) 68.10 -0.000000 0.13 68.22 184. D(H 38,H 10,C 0,C 1) -113.17 -0.000004 0.13 -113.05 185. D(O 12,C 11,C 1,C 2) 152.42 0.000010 0.01 152.42 186. D(O 12,C 11,C 1,C 0) -23.74 0.000009 0.01 -23.73 187. D(O 13,C 11,C 1,C 2) -27.07 -0.000004 0.01 -27.06 188. D(O 13,C 11,C 1,C 0) 156.77 -0.000005 0.01 156.78 189. D(H 14,O 13,C 11,O 12) 163.80 -0.000010 0.05 163.85 190. D(H 14,O 13,C 11,C 1) -16.70 0.000004 0.05 -16.66 191. D(O 39,H 20,C 6,C 5) -73.33 -0.000008 0.04 -73.29 192. D(O 39,H 20,C 6,C 7) 107.05 -0.000000 0.03 107.07 193. D(O 39,H 20,C 6,H 38) -19.84 -0.000011 0.01 -19.84 194. D(H 38,H 20,C 6,C 7) 126.89 0.000010 0.02 126.91 195. D(H 38,H 20,C 6,C 5) -53.48 0.000003 0.03 -53.45 196. D(C 23,C 22,C 21,C 35) 177.83 -0.000002 0.00 177.84 197. D(C 23,C 22,C 21,C 26) 0.59 0.000005 -0.00 0.58 198. D(C 33,C 22,C 21,C 35) -1.95 0.000002 0.00 -1.94 199. D(C 33,C 22,C 21,C 26) -179.20 0.000008 -0.00 -179.20 200. D(C 31,C 23,C 22,C 33) -3.45 -0.000009 0.01 -3.43 201. D(C 31,C 23,C 22,C 21) 176.76 -0.000006 0.01 176.78 202. D(C 24,C 23,C 22,C 33) 179.52 -0.000012 0.01 179.53 203. D(C 24,C 23,C 22,C 21) -0.26 -0.000009 0.01 -0.26 204. D(H 37,C 24,C 23,C 31) 2.39 0.000004 -0.01 2.38 205. D(H 37,C 24,C 23,C 22) 179.40 0.000005 -0.00 179.40 206. D(C 25,C 24,C 23,C 31) -176.55 0.000002 -0.01 -176.56 207. D(C 25,C 24,C 23,C 22) 0.47 0.000003 -0.01 0.46 208. D(C 29,C 25,C 24,H 37) -0.90 0.000005 -0.00 -0.91 209. D(C 29,C 25,C 24,C 23) 178.03 0.000006 -0.00 178.03 210. D(C 26,C 25,C 24,H 37) -179.95 0.000005 -0.00 -179.95 211. D(C 26,C 25,C 24,C 23) -1.01 0.000006 -0.00 -1.01 212. D(C 27,C 26,C 25,C 29) 0.43 -0.000002 0.01 0.43 213. D(C 27,C 26,C 25,C 24) 179.45 -0.000002 0.01 179.46 214. D(C 21,C 26,C 25,C 29) -177.68 -0.000011 0.01 -177.67 215. D(C 21,C 26,C 25,C 24) 1.35 -0.000011 0.01 1.36 216. D(C 27,C 26,C 21,C 35) 3.47 0.000006 -0.01 3.46 217. D(C 27,C 26,C 21,C 22) -179.13 -0.000004 -0.00 -179.14 218. D(C 25,C 26,C 21,C 35) -178.52 0.000015 -0.01 -178.53 219. D(C 25,C 26,C 21,C 22) -1.12 0.000005 -0.01 -1.13 220. D(O 39,C 35,C 21,C 26) -142.20 -0.000042 -0.21 -142.41 221. D(O 39,C 35,C 21,C 22) 40.53 -0.000034 -0.22 40.32 222. D(O 34,C 35,C 21,C 26) 36.49 -0.000002 -0.21 36.28 223. D(O 34,C 35,C 21,C 22) -140.78 0.000007 -0.21 -140.99 224. D(C 0,H 38,H 20,O 39) 163.65 0.000017 -0.12 163.53 225. D(C 6,H 38,H 20,O 39) 109.05 0.000009 -0.08 108.96 226. D(H 10,H 38,H 20,O 39) -170.51 -0.000022 -0.11 -170.62 227. D(H 10,H 38,H 20,C 6) 80.44 -0.000031 -0.03 80.41 228. D(C 6,H 38,H 10,C 0) -59.48 -0.000017 -0.03 -59.51 229. D(H 20,H 38,H 10,C 0) -82.85 -0.000017 -0.01 -82.86 230. D(O 39,H 38,H 10,C 0) -100.13 0.000014 0.41 -99.72 231. D(H 10,H 38,C 6,C 5) 47.37 -0.000031 0.02 47.39 232. D(H 20,H 38,C 6,C 7) -101.95 0.000019 0.01 -101.94 233. D(H 20,H 38,C 6,C 5) 134.54 0.000001 0.02 134.57 234. D(O 39,H 38,C 6,H 20) 71.55 -0.000005 0.01 71.56 235. D(O 39,H 38,C 6,C 7) -30.40 0.000014 0.02 -30.38 236. D(H 10,H 38,C 6,C 7) 170.88 -0.000012 0.00 170.88 237. D(O 39,H 38,C 6,C 5) -153.90 -0.000005 0.03 -153.87 238. D(H 10,H 38,C 0,C 1) 103.60 -0.000022 0.06 103.66 239. D(H 20,H 38,C 0,H 10) 83.62 0.000007 -0.05 83.57 240. D(O 39,H 38,H 20,C 6) -109.05 -0.000009 0.08 -108.96 241. D(H 20,H 38,C 0,C 5) -43.30 -0.000005 0.03 -43.27 242. D(H 20,H 38,C 0,C 1) -172.78 -0.000016 0.01 -172.77 243. D(O 39,H 38,C 0,H 10) 112.14 -0.000007 -0.03 112.11 244. D(C 0,H 38,H 20,C 6) 54.60 0.000008 -0.04 54.57 245. D(O 39,H 38,C 0,C 5) -14.79 -0.000018 0.05 -14.74 246. D(O 39,H 38,C 0,C 1) -144.27 -0.000029 0.03 -144.23 247. D(H 20,O 39,H 38,C 6) -18.84 0.000000 0.04 -18.80 248. D(H 20,O 39,H 38,H 10) 14.75 -0.000026 -0.38 14.37 249. D(C 35,O 39,H 38,C 6) 71.05 0.000040 -0.13 70.92 250. D(C 35,O 39,H 38,H 10) 104.64 0.000015 -0.55 104.09 251. D(C 35,O 39,H 38,H 20) 89.89 0.000040 -0.17 89.72 252. D(H 20,O 39,C 35,O 34) -108.16 -0.000007 0.15 -108.00 253. D(H 20,O 39,C 35,C 21) 70.51 0.000034 0.16 70.67 254. D(H 38,O 39,C 35,O 34) 178.95 -0.000001 0.01 178.96 255. D(H 38,O 39,C 35,C 21) -2.38 0.000040 0.01 -2.37 256. D(C 35,O 39,H 38,C 0) 65.79 0.000049 -0.16 65.62 257. D(H 38,O 39,H 20,C 6) 76.32 -0.000001 0.09 76.40 258. D(C 35,O 39,H 20,H 38) -112.34 0.000028 -0.16 -112.50 259. D(C 35,O 39,H 20,C 6) -36.02 0.000027 -0.07 -36.09 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.222 %) Internal coordinates : 0.000 s ( 0.418 %) B/P matrices and projection : 0.010 s (51.628 %) Hessian update/contruction : 0.002 s ( 8.243 %) Making the step : 0.006 s (29.249 %) Converting the step to Cartesian: 0.001 s ( 4.065 %) Storing new data : 0.000 s ( 0.248 %) Checking convergence : 0.000 s ( 0.377 %) Final printing : 0.001 s ( 5.540 %) Total time : 0.019 s Time for energy+gradient : 61.504 s Time for complete geometry iter : 61.870 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 30 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.145664 1.448698 1.998591 C -2.353945 0.793612 1.950818 C -2.384742 -0.625772 1.922703 C -1.216110 -1.341208 1.892872 C 0.044281 -0.683641 1.872312 C 0.078886 0.736002 1.936381 C 1.340323 1.399696 1.933396 C 2.503670 0.681823 1.846437 C 2.468630 -0.735403 1.774820 C 1.271357 -1.401214 1.797293 H -1.149922 2.534464 2.107352 C -3.605925 1.632964 2.017505 O -3.611903 2.727802 2.512846 O -4.730189 1.097743 1.504544 H -4.545481 0.340836 0.924330 H -3.337760 -1.152423 1.954520 H -1.241768 -2.431002 1.897329 H 1.246560 -2.490340 1.757752 H 3.401972 -1.291732 1.703032 H 3.463627 1.195255 1.833005 H 1.369248 2.486639 2.007193 C 0.462716 1.250365 -1.260966 C -0.916899 1.015976 -1.230837 C -1.419864 -0.294924 -1.274555 C -0.555068 -1.376846 -1.353711 C 0.818662 -1.153166 -1.379764 C 1.332036 0.153793 -1.348067 C 2.765823 0.310558 -1.365780 N 3.919680 0.324182 -1.345554 C 1.703784 -2.290241 -1.418901 N 2.383438 -3.223525 -1.428913 C -2.839440 -0.514619 -1.172020 N -3.972113 -0.673019 -1.013920 C -1.863713 2.101245 -1.159228 O 2.034440 2.878924 -1.935983 C 1.072237 2.643760 -1.264814 N -2.636320 2.956650 -1.081421 H -0.944647 -2.391194 -1.377732 H -0.265735 3.263188 -0.001399 O 0.517030 3.576723 -0.480435 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.164992 2.737642 3.776789 1 C 6.0000 0 12.011 -4.448311 1.499710 3.686512 2 C 6.0000 0 12.011 -4.506509 -1.182537 3.633381 3 C 6.0000 0 12.011 -2.298116 -2.534516 3.577010 4 C 6.0000 0 12.011 0.083678 -1.291895 3.538158 5 C 6.0000 0 12.011 0.149073 1.390842 3.659230 6 C 6.0000 0 12.011 2.532844 2.645042 3.653589 7 C 6.0000 0 12.011 4.731251 1.288458 3.489261 8 C 6.0000 0 12.011 4.665035 -1.389709 3.353924 9 C 6.0000 0 12.011 2.402516 -2.647911 3.396391 10 H 1.0000 0 1.008 -2.173037 4.789442 3.982318 11 C 6.0000 0 12.011 -6.814211 3.085854 3.812533 12 O 8.0000 0 15.999 -6.825508 5.154798 4.748591 13 O 8.0000 0 15.999 -8.938762 2.074433 2.843175 14 H 1.0000 0 1.008 -8.589714 0.644087 1.746731 15 H 1.0000 0 1.008 -6.307453 -2.177764 3.693508 16 H 1.0000 0 1.008 -2.346602 -4.593929 3.585432 17 H 1.0000 0 1.008 2.355658 -4.706061 3.321670 18 H 1.0000 0 1.008 6.428795 -2.441019 3.218264 19 H 1.0000 0 1.008 6.545307 2.258704 3.463878 20 H 1.0000 0 1.008 2.587503 4.699066 3.793045 21 C 6.0000 0 12.011 0.874407 2.362848 -2.382881 22 C 6.0000 0 12.011 -1.732689 1.919917 -2.325944 23 C 6.0000 0 12.011 -2.683153 -0.557326 -2.408559 24 C 6.0000 0 12.011 -1.048926 -2.601862 -2.558143 25 C 6.0000 0 12.011 1.547047 -2.179167 -2.607376 26 C 6.0000 0 12.011 2.517183 0.290627 -2.547477 27 C 6.0000 0 12.011 5.226648 0.586869 -2.580950 28 N 7.0000 0 14.007 7.407121 0.612615 -2.542729 29 C 6.0000 0 12.011 3.219685 -4.327929 -2.681334 30 N 7.0000 0 14.007 4.504045 -6.091579 -2.700254 31 C 6.0000 0 12.011 -5.365763 -0.972489 -2.214797 32 N 7.0000 0 14.007 -7.506206 -1.271822 -1.916032 33 C 6.0000 0 12.011 -3.521907 3.970778 -2.190623 34 O 8.0000 0 15.999 3.844534 5.440377 -3.658478 35 C 6.0000 0 12.011 2.026234 4.995982 -2.390152 36 N 7.0000 0 14.007 -4.981923 5.587259 -2.043590 37 H 1.0000 0 1.008 -1.785123 -4.518702 -2.603536 38 H 1.0000 0 1.008 -0.502167 6.166531 -0.002643 39 O 8.0000 0 15.999 0.977045 6.759026 -0.907890 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375267694340 0.00000000 0.00000000 C 2 1 0 1.419996379346 119.72713737 0.00000000 C 3 2 1 1.370561339638 120.24613732 357.57308666 C 4 3 2 1.421760428300 120.98250745 359.19609404 C 1 2 3 1.418213053076 121.17870349 3.97806395 C 6 1 2 1.425385503997 122.02121745 177.57803952 C 7 6 1 1.369773879930 120.51206486 181.26448544 C 8 7 6 1.419466090113 120.36403077 359.21315448 C 9 8 7 1.370136479216 120.39254836 359.73645518 H 1 2 3 1.091207950690 118.29373251 185.25555400 C 2 1 3 1.508778574280 117.54964828 176.27003018 O 12 2 1 1.201694093373 121.95080336 336.26964739 O 12 2 1 1.346685036065 117.05286223 156.78209797 H 14 12 2 0.971428047769 112.23709458 343.34280289 H 3 2 1 1.089320258563 120.10958606 175.76151553 H 4 3 2 1.090105235385 120.11222768 178.41948490 H 10 9 8 1.090125584694 120.31683326 180.94736618 H 9 8 7 1.088936180046 119.48882906 179.81701682 H 8 7 6 1.088719682522 120.16436101 179.29032161 H 7 6 1 1.089828805003 119.19195258 1.62547686 C 6 1 2 3.261123530856 93.74817515 97.44606195 C 22 6 1 1.399708960029 80.58837511 320.27579617 C 23 22 6 1.404757686629 120.56401807 275.11015200 C 24 23 22 1.387332849763 120.42041815 359.74098813 C 25 24 23 1.392065244452 119.39971134 0.46371715 C 22 6 1 1.402060053977 90.60306427 201.17488521 C 27 22 6 1.442440748670 122.14563022 260.44262124 N 28 27 22 1.154114293659 174.18078367 159.17608090 C 26 25 24 1.441496829809 118.66589500 178.03668026 N 30 26 25 1.154577204227 177.88227062 330.38850598 C 24 23 22 1.440130464620 119.54301353 176.77554751 N 32 24 23 1.154571242466 176.12212061 286.72218957 C 23 22 6 1.442009571823 121.48047160 95.32855725 O 22 6 1 2.361813892823 117.85906851 103.77583713 C 35 22 6 1.196496890528 33.79765599 305.74566298 N 34 23 22 1.155289775613 178.58566073 226.20100536 H 25 24 23 1.086853623660 120.37485708 179.40251557 H 36 35 22 1.941669015785 148.91999374 179.57719879 O 39 36 35 0.969794358345 39.24372758 358.27412270 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598879303132 0.00000000 0.00000000 C 2 1 0 2.683404268123 119.72713737 0.00000000 C 3 2 1 2.589985581656 120.24613732 357.57308666 C 4 3 2 2.686737837534 120.98250745 359.19609404 C 1 2 3 2.680034269866 121.17870349 3.97806395 C 6 1 2 2.693588237816 122.02121745 177.57803952 C 7 6 1 2.588497498467 120.51206486 181.26448544 C 8 7 6 2.682402166701 120.36403077 359.21315448 C 9 8 7 2.589182711814 120.39254836 359.73645518 H 1 2 3 2.062084181962 118.29373251 185.25555400 C 2 1 3 2.851178302117 117.54964828 176.27003018 O 12 2 1 2.270872733226 121.95080336 336.26964739 O 12 2 1 2.544865906813 117.05286223 156.78209797 H 14 12 2 1.835732969093 112.23709458 343.34280289 H 3 2 1 2.058516960816 120.10958606 175.76151553 H 4 3 2 2.060000352032 120.11222768 178.41948490 H 10 9 8 2.060038806653 120.31683326 180.94736618 H 9 8 7 2.057791157605 119.48882906 179.81701682 H 8 7 6 2.057382036577 120.16436101 179.29032161 H 7 6 1 2.059477974315 119.19195258 1.62547686 C 6 1 2 6.162630362204 93.74817515 97.44606195 C 22 6 1 2.645066601650 80.58837511 320.27579617 C 23 22 6 2.654607312249 120.56401807 275.11015200 C 24 23 22 2.621679142644 120.42041815 359.74098813 C 25 24 23 2.630622072564 119.39971134 0.46371715 C 22 6 1 2.649509525328 90.60306427 201.17488521 C 27 22 6 2.725817979394 122.14563022 260.44262124 N 28 27 22 2.180959942259 174.18078367 159.17608090 C 26 25 24 2.724034231254 118.66589500 178.03668026 N 30 26 25 2.181834716457 177.88227062 330.38850598 C 24 23 22 2.721452175249 119.54301353 176.77554751 N 32 24 23 2.181823450363 176.12212061 286.72218957 C 23 22 6 2.725003173238 121.48047160 95.32855725 O 22 6 1 4.463181436725 117.85906851 103.77583713 C 35 22 6 2.261051443186 33.79765599 305.74566298 N 34 23 22 2.183181281227 178.58566073 226.20100536 H 25 24 23 2.053855696377 120.37485708 179.40251557 H 36 35 22 3.669222682554 148.91999374 179.57719879 O 39 36 35 1.832645743493 39.24372758 358.27412270 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18257 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48141 la=0 lb=0: 4889 shell pairs la=1 lb=0: 6570 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2483 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.13 MB left = 4066.87 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.942470316299 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.281e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209807 Total number of batches ... 3297 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26496 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59209 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129855 Total number of batches ... 1038 Average number of points per batch ... 125 Average number of grid points per atom ... 3246 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1364.3132914317657196 0.00e+00 1.33e-04 1.41e-03 6.40e-05 4.2 *** Restarting incremental Fock matrix formation *** 2 -1364.3133126997681757 -2.13e-05 6.70e-05 6.75e-04 1.33e-04 4.1 3 -1364.3133164680502887 -3.77e-06 3.87e-05 3.23e-04 5.27e-05 2.9 4 -1364.3133168873428076 -4.19e-07 1.37e-05 1.48e-04 3.14e-05 2.7 5 -1364.3133169110733434 -2.37e-08 7.87e-06 7.10e-05 2.58e-05 2.6 6 -1364.3133169609700417 -4.99e-08 1.95e-06 1.96e-05 3.25e-06 2.4 7 -1364.3133169605443982 4.26e-10 9.27e-07 8.30e-06 3.17e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.803 sec) Old exchange energy : -55.874951458 Eh New exchange energy : -55.875013605 Eh Exchange energy change after final integration : -0.000062147 Eh Total energy after final integration : -1364.313379108 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31337910789944 Eh -37124.85444 eV Components: Nuclear Repulsion : 2842.94247031629948 Eh 77360.39754 eV Electronic Energy : -4207.25578727752509 Eh -114485.25029 eV One Electron Energy: -7500.47077544664626 Eh -204098.18595 eV Two Electron Energy: 3293.21498816912163 Eh 89612.93566 eV Virial components: Potential Energy : -2721.72557736697127 Eh -74061.91820 eV Kinetic Energy : 1357.41219825907206 Eh 36937.06376 eV Virial Ratio : 2.00508407163106 DFT components: N(Alpha) : 100.999670097324 electrons N(Beta) : 100.999670097324 electrons N(Total) : 201.999340194648 electrons E(X) : -120.658601218417 Eh E(C) : -8.585528636660 Eh E(XC) : -129.244129855077 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2564e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 8.2975e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 9.2697e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 2.3851e-03 Tolerance : 1.0000e-08 Last Orbital Gradient ... 3.1714e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 3.1740e-06 Tolerance : 2.0000e-06 Total SCF time: 0 days 0 hours 0 min 30 sec Finished LeanSCF after 31.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.4 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6145, 0.9631, 0.2442) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.1 sec Maximum memory used throughout the entire PROPINT-calculation: 35.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.111084685 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424463792793 ------------------------- -------------------- ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.0 sec) done ( 14.5 sec) XC gradient ... done ( 1.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000126192 0.000665839 0.001322682 2 C : -0.000602965 0.000185467 0.001162026 3 C : -0.000536289 -0.000815986 0.001067101 4 C : -0.000465319 -0.001105145 0.001076081 5 C : 0.000051881 -0.000709990 0.001346344 6 C : 0.000205732 0.000398367 0.001456110 7 C : 0.000732089 0.000737136 0.001272982 8 C : 0.000982035 0.000301140 0.001030554 9 C : 0.000938860 -0.000411235 0.001037712 10 C : 0.000588914 -0.000947826 0.001146702 11 H : -0.000037155 0.000288637 0.000240453 12 C : -0.000858590 0.000492687 0.000579253 13 O : -0.000390029 0.000561906 0.000437946 14 O : -0.000895215 0.000109033 0.000215590 15 H : -0.000293325 0.000085720 0.000054497 16 H : -0.000177578 -0.000247573 0.000161710 17 H : -0.000113854 -0.000299504 0.000137926 18 H : 0.000103905 -0.000290019 0.000181989 19 H : 0.000234160 -0.000127279 0.000129095 20 H : 0.000225547 0.000116555 0.000127018 21 H : 0.000169394 0.000245602 0.000215583 22 C : 0.000193900 0.000633446 -0.001246047 23 C : -0.000445304 0.000323305 -0.001353150 24 C : -0.000554525 -0.000466735 -0.001334813 25 C : -0.000331199 -0.000915767 -0.001122882 26 C : 0.000105793 -0.000768569 -0.001153051 27 C : 0.000486167 -0.000094762 -0.001296295 28 C : 0.001183595 0.000103127 -0.000843626 29 N : 0.001232368 0.000094999 -0.000445271 30 C : 0.000354144 -0.001086994 -0.000663406 31 N : 0.000407320 -0.000959468 -0.000274693 32 C : -0.000937684 -0.000614219 -0.001007863 33 N : -0.001057460 -0.000615892 -0.000701625 34 C : -0.000694941 0.000970902 -0.000970832 35 O : 0.000356845 0.000773025 -0.000478780 36 C : 0.000389842 0.001125238 -0.000554120 37 N : -0.000658632 0.001029521 -0.000669520 38 H : -0.000104064 -0.000294792 -0.000152105 39 H : 0.000123905 0.000421184 -0.000107684 40 O : 0.000213922 0.001108918 -0.000023591 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0076580754 RMS gradient ... 0.0006990834 MAX gradient ... 0.0014561103 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000042629 0.000036177 -0.000004593 2 C : 0.000011714 -0.000003189 -0.000001747 3 C : 0.000011770 -0.000023161 -0.000000966 4 C : -0.000012105 0.000008316 -0.000002276 5 C : 0.000004480 -0.000004588 -0.000003140 6 C : -0.000012604 0.000036117 -0.000005644 7 C : -0.000047297 0.000022725 -0.000001251 8 C : -0.000003212 -0.000018025 -0.000008172 9 C : -0.000012550 -0.000007140 0.000000155 10 C : 0.000003940 0.000011725 -0.000002236 11 H : 0.000005097 -0.000062648 -0.000004147 12 C : -0.000024529 -0.000041729 -0.000004522 13 O : 0.000013877 0.000035364 0.000014419 14 O : 0.000013735 0.000012577 0.000026524 15 H : -0.000009455 -0.000015223 -0.000008834 16 H : -0.000005866 0.000009001 -0.000000073 17 H : 0.000000146 -0.000000227 -0.000000907 18 H : 0.000000831 -0.000001714 0.000001675 19 H : -0.000000771 -0.000000319 -0.000001167 20 H : -0.000001185 0.000000589 0.000000646 21 H : 0.000006573 0.000005066 -0.000012891 22 C : 0.000002248 -0.000007425 0.000000495 23 C : -0.000001481 0.000001982 0.000016933 24 C : -0.000001265 -0.000003136 -0.000012269 25 C : 0.000004945 0.000000212 0.000001957 26 C : -0.000002003 -0.000000431 0.000018610 27 C : -0.000004388 0.000001857 0.000000001 28 C : 0.000003819 0.000004680 0.000001603 29 N : -0.000006081 0.000003318 -0.000001616 30 C : -0.000000825 0.000004262 -0.000037892 31 N : 0.000000400 0.000000899 0.000015476 32 C : 0.000003184 -0.000000789 0.000030267 33 N : 0.000011446 -0.000006019 -0.000028987 34 C : 0.000001256 -0.000013994 -0.000023916 35 O : 0.000018120 -0.000006139 -0.000011410 36 C : 0.000023370 -0.000008613 -0.000003277 37 N : -0.000007945 0.000008672 0.000010840 38 H : 0.000001674 0.000001989 -0.000000572 39 H : -0.000037934 0.000012769 0.000061130 40 O : 0.000006242 0.000006211 -0.000018223 Difference to translation invariance: : 0.0000000000 0.0000000002 -0.0000000000 Difference to rotation invariance: : 0.0001468873 0.0001477932 0.0001865143 Norm of the Cartesian gradient ... 0.0001777697 RMS gradient ... 0.0000162281 MAX gradient ... 0.0000626477 ------- TIMINGS ------- Total SCF gradient time .... 17.128 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.128 sec ( 0.7%) RI-J Coulomb gradient .... 0.957 sec ( 5.6%) COSX gradient .... 14.518 sec ( 84.8%) XC gradient .... 1.479 sec ( 8.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 74.3 MB ------------------------------------------------------------------------------ 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 .... 40 Number of internal coordinates .... 259 Current Energy .... -1364.424463793 Eh Current gradient norm .... 0.000177770 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999946142 Lowest eigenvalues of augmented Hessian: -0.000000428 0.000309041 0.000593342 0.001051489 0.001450916 Length of the computed step .... 0.010379034 The final length of the internal step .... 0.010379034 Converting the step to Cartesian space: Initial RMS(Int)= 0.0006449218 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011686799 RMS(Int)= 0.0006208987 Iter 5: RMS(Cart)= 0.0000023722 RMS(Int)= 0.0000012428 Iter 10: RMS(Cart)= 0.0000000735 RMS(Int)= 0.0000000386 done Storing new coordinates .... done The predicted energy change is .... -0.000000214 Previously predicted energy change .... -0.000000666 Actually observed energy change .... 0.000000524 Ratio of predicted to observed change .... 0.785800276 New trust radius .... 0.337500000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000005237 0.0000050000 YES RMS gradient 0.0000177980 0.0001000000 YES MAX gradient 0.0000837496 0.0003000000 YES RMS step 0.0006449218 0.0020000000 YES MAX step 0.0053558398 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.09 Max(Dihed) 0.09 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3753 -0.000002 0.0000 1.3753 2. B(C 2,C 1) 1.4200 -0.000007 -0.0000 1.4200 3. B(C 3,C 2) 1.3706 -0.000016 -0.0000 1.3706 4. B(C 4,C 3) 1.4218 0.000010 -0.0000 1.4218 5. B(C 5,C 4) 1.4215 0.000009 0.0000 1.4215 6. B(C 5,C 0) 1.4182 -0.000037 0.0002 1.4184 7. B(C 6,C 5) 1.4254 -0.000020 0.0002 1.4255 8. B(C 7,C 6) 1.3698 0.000004 -0.0000 1.3698 9. B(C 8,C 7) 1.4195 0.000003 -0.0000 1.4194 10. B(C 9,C 8) 1.3701 -0.000012 -0.0000 1.3701 11. B(C 9,C 4) 1.4235 -0.000008 0.0000 1.4235 12. B(H 10,C 0) 1.0912 -0.000035 0.0006 1.0919 13. B(C 11,C 1) 1.5088 0.000005 0.0000 1.5088 14. B(O 12,C 11) 1.2017 0.000039 -0.0000 1.2017 15. B(O 13,C 11) 1.3467 -0.000009 0.0000 1.3467 16. B(H 14,O 13) 0.9714 0.000015 -0.0000 0.9714 17. B(H 15,C 2) 1.0893 0.000001 -0.0000 1.0893 18. B(H 16,C 3) 1.0901 -0.000000 0.0000 1.0901 19. B(H 17,C 9) 1.0901 0.000001 -0.0000 1.0901 20. B(H 18,C 8) 1.0889 -0.000001 0.0000 1.0889 21. B(H 19,C 7) 1.0887 -0.000001 0.0000 1.0887 22. B(H 20,C 6) 1.0898 0.000008 0.0000 1.0899 23. B(C 22,C 21) 1.3997 0.000008 -0.0000 1.3997 24. B(C 23,C 22) 1.4048 0.000015 -0.0000 1.4047 25. B(C 24,C 23) 1.3873 -0.000005 0.0000 1.3873 26. B(C 25,C 24) 1.3921 -0.000021 0.0000 1.3921 27. B(C 26,C 25) 1.4045 -0.000014 0.0000 1.4045 28. B(C 26,C 21) 1.4021 -0.000006 0.0000 1.4021 29. B(C 27,C 26) 1.4424 -0.000001 -0.0000 1.4424 30. B(N 28,C 27) 1.1541 -0.000006 0.0000 1.1541 31. B(C 29,C 25) 1.4415 -0.000003 0.0000 1.4415 32. B(C 29,H 17) 3.2156 0.000011 -0.0010 3.2146 33. B(N 30,C 29) 1.1546 0.000000 -0.0000 1.1546 34. B(C 31,C 23) 1.4401 -0.000014 0.0000 1.4401 35. B(N 32,H 15) 3.0731 0.000005 -0.0011 3.0720 36. B(N 32,C 31) 1.1546 -0.000015 0.0000 1.1546 37. B(C 33,C 22) 1.4420 -0.000002 0.0000 1.4420 38. B(C 35,O 34) 1.1965 0.000021 -0.0000 1.1965 39. B(C 35,C 21) 1.5209 0.000009 0.0000 1.5209 40. B(N 36,C 33) 1.1553 0.000012 -0.0000 1.1553 41. B(H 37,C 24) 1.0869 -0.000002 0.0000 1.0869 42. B(H 38,C 0) 2.8402 -0.000019 0.0009 2.8411 43. B(H 38,C 6) 3.1298 -0.000033 0.0007 3.1304 44. B(H 38,H 10) 2.3999 0.000011 0.0015 2.4015 45. B(H 38,H 20) 2.7038 -0.000013 0.0016 2.7054 46. B(O 39,H 20) 2.8466 -0.000007 0.0028 2.8494 47. B(O 39,H 38) 0.9698 0.000044 -0.0002 0.9696 48. B(O 39,C 35) 1.3394 0.000046 -0.0000 1.3393 49. A(C 1,C 0,H 38) 123.51 0.000003 -0.02 123.49 50. A(C 5,C 0,H 10) 120.52 0.000006 -0.01 120.51 51. A(C 5,C 0,H 38) 91.30 -0.000006 -0.02 91.27 52. A(C 1,C 0,H 10) 118.29 -0.000007 0.01 118.30 53. A(H 10,C 0,H 38) 55.65 0.000010 0.04 55.69 54. A(C 1,C 0,C 5) 121.18 0.000001 -0.00 121.18 55. A(C 0,C 1,C 2) 119.73 0.000016 -0.00 119.73 56. A(C 0,C 1,C 11) 117.55 -0.000025 0.00 117.55 57. A(C 2,C 1,C 11) 122.61 0.000008 0.00 122.61 58. A(C 3,C 2,H 15) 119.62 0.000020 -0.01 119.61 59. A(C 1,C 2,C 3) 120.25 -0.000013 0.00 120.25 60. A(C 1,C 2,H 15) 120.11 -0.000007 0.01 120.12 61. A(C 2,C 3,C 4) 120.98 -0.000002 0.00 120.98 62. A(C 4,C 3,H 16) 118.90 0.000002 -0.00 118.90 63. A(C 2,C 3,H 16) 120.11 0.000000 -0.00 120.11 64. A(C 5,C 4,C 9) 119.00 -0.000004 0.00 119.01 65. A(C 3,C 4,C 9) 122.13 -0.000002 -0.01 122.12 66. A(C 3,C 4,C 5) 118.87 0.000006 0.00 118.87 67. A(C 0,C 5,C 4) 118.87 -0.000008 -0.01 118.86 68. A(C 0,C 5,C 6) 122.02 0.000004 0.02 122.04 69. A(C 4,C 5,C 6) 119.11 0.000004 -0.01 119.10 70. A(C 5,C 6,H 20) 119.19 -0.000002 -0.01 119.18 71. A(C 7,C 6,H 20) 120.29 0.000001 0.00 120.30 72. A(H 20,C 6,H 38) 57.43 0.000010 0.05 57.48 73. A(C 7,C 6,H 38) 135.12 -0.000007 -0.05 135.07 74. A(C 5,C 6,H 38) 79.89 -0.000005 -0.01 79.87 75. A(C 5,C 6,C 7) 120.51 0.000001 0.01 120.52 76. A(C 6,C 7,H 19) 120.16 0.000002 0.00 120.16 77. A(C 6,C 7,C 8) 120.36 -0.000005 -0.00 120.36 78. A(C 8,C 7,H 19) 119.47 0.000003 -0.00 119.47 79. A(C 9,C 8,H 18) 120.12 -0.000003 0.00 120.12 80. A(C 7,C 8,C 9) 120.39 0.000003 -0.00 120.39 81. A(C 7,C 8,H 18) 119.49 0.000000 0.00 119.49 82. A(C 4,C 9,C 8) 120.61 0.000002 0.00 120.61 83. A(C 4,C 9,H 17) 119.07 0.000001 -0.00 119.07 84. A(C 8,C 9,H 17) 120.32 -0.000003 -0.00 120.32 85. A(C 0,H 10,H 38) 102.30 -0.000005 -0.05 102.25 86. A(C 1,C 11,O 13) 117.05 0.000028 -0.00 117.05 87. A(C 1,C 11,O 12) 121.95 -0.000029 0.00 121.95 88. A(O 12,C 11,O 13) 120.99 0.000001 -0.00 120.99 89. A(C 11,O 13,H 14) 112.24 0.000023 -0.00 112.24 90. A(H 38,H 20,O 39) 19.91 0.000009 -0.02 19.89 91. A(C 6,H 20,O 39) 108.35 -0.000011 -0.07 108.28 92. A(C 6,H 20,H 38) 102.71 -0.000014 -0.05 102.66 93. A(C 26,C 21,C 35) 117.90 -0.000080 0.01 117.91 94. A(C 22,C 21,C 35) 123.26 0.000084 -0.01 123.25 95. A(C 22,C 21,C 26) 118.78 -0.000003 0.00 118.78 96. A(C 23,C 22,C 33) 117.96 0.000001 0.00 117.96 97. A(C 21,C 22,C 33) 121.48 0.000019 -0.00 121.48 98. A(C 21,C 22,C 23) 120.56 -0.000020 0.00 120.56 99. A(C 24,C 23,C 31) 119.97 -0.000026 0.00 119.97 100. A(C 22,C 23,C 31) 119.54 0.000015 -0.00 119.54 101. A(C 22,C 23,C 24) 120.42 0.000011 -0.00 120.42 102. A(C 25,C 24,H 37) 120.22 -0.000001 0.00 120.22 103. A(C 23,C 24,H 37) 120.37 -0.000000 -0.00 120.37 104. A(C 23,C 24,C 25) 119.40 0.000002 -0.00 119.40 105. A(C 26,C 25,C 29) 120.68 0.000005 -0.00 120.68 106. A(C 24,C 25,C 29) 118.67 0.000001 0.00 118.67 107. A(C 24,C 25,C 26) 120.65 -0.000006 0.00 120.65 108. A(C 25,C 26,C 27) 117.66 0.000000 0.00 117.66 109. A(C 21,C 26,C 27) 122.15 -0.000018 -0.00 122.14 110. A(C 21,C 26,C 25) 120.17 0.000017 -0.00 120.17 111. L(C 26,C 27,N 28,C 21, 2) 174.73 0.000000 -0.02 174.72 112. L(C 26,C 27,N 28,C 21, 1) 185.35 -0.000004 -0.01 185.35 113. L(C 25,C 29,N 30,C 24, 2) 181.98 0.000010 -0.03 181.95 114. L(C 25,C 29,N 30,C 24, 1) 178.14 -0.000002 0.00 178.15 115. L(C 23,C 31,N 32,C 24, 2) 172.14 0.000012 -0.04 172.10 116. L(C 23,C 31,N 32,C 24, 1) 180.70 -0.000012 0.00 180.70 117. L(C 22,C 33,N 36,C 21, 2) 182.19 0.000004 -0.05 182.14 118. L(C 22,C 33,N 36,C 21, 1) 180.96 -0.000003 -0.00 180.96 119. A(O 34,C 35,O 39) 121.67 -0.000023 0.00 121.67 120. A(C 21,C 35,O 39) 118.07 0.000070 0.00 118.07 121. A(C 21,C 35,O 34) 120.25 -0.000048 -0.00 120.25 122. A(C 0,H 38,C 6) 48.95 -0.000004 -0.00 48.95 123. A(C 0,H 38,H 10) 22.05 -0.000005 0.01 22.06 124. A(C 0,H 38,H 20) 58.72 -0.000004 -0.02 58.70 125. A(C 0,H 38,O 39) 143.56 -0.000006 0.08 143.63 126. A(C 6,H 38,H 10) 57.66 -0.000006 -0.00 57.66 127. A(C 6,H 38,H 20) 19.86 0.000005 0.00 19.86 128. A(C 6,H 38,O 39) 94.80 -0.000003 0.07 94.87 129. A(H 10,H 38,H 20) 58.86 -0.000006 -0.03 58.83 130. A(H 10,H 38,O 39) 146.05 -0.000011 0.06 146.11 131. A(H 20,H 38,O 39) 88.38 -0.000005 0.09 88.47 132. A(H 20,O 39,H 38) 71.71 -0.000004 -0.06 71.65 133. A(H 20,O 39,C 35) 96.95 -0.000029 0.06 97.00 134. A(C 35,O 39,H 38) 113.49 0.000047 -0.02 113.47 135. D(C 2,C 1,C 0,C 5) 3.98 -0.000011 0.01 3.99 136. D(C 2,C 1,C 0,H 38) 119.60 -0.000015 -0.05 119.55 137. D(C 11,C 1,C 0,H 10) 1.53 -0.000017 0.01 1.54 138. D(C 2,C 1,C 0,H 10) -174.74 -0.000005 0.01 -174.74 139. D(C 11,C 1,C 0,C 5) -179.75 -0.000023 0.02 -179.73 140. D(C 3,C 2,C 1,C 0) -2.43 0.000002 -0.02 -2.44 141. D(H 15,C 2,C 1,C 0) 175.76 0.000002 -0.01 175.75 142. D(H 15,C 2,C 1,C 11) -0.31 0.000016 -0.02 -0.33 143. D(C 3,C 2,C 1,C 11) -178.50 0.000016 -0.02 -178.52 144. D(C 4,C 3,C 2,H 15) -179.00 0.000008 -0.00 -179.01 145. D(H 16,C 3,C 2,C 1) 178.42 -0.000000 0.01 178.42 146. D(H 16,C 3,C 2,H 15) 0.22 0.000000 0.00 0.22 147. D(C 4,C 3,C 2,C 1) -0.80 0.000007 -0.00 -0.80 148. D(C 5,C 4,C 3,C 2) 2.45 -0.000007 0.02 2.47 149. D(C 5,C 4,C 3,H 16) -176.78 0.000000 0.01 -176.77 150. D(C 9,C 4,C 3,C 2) -177.91 -0.000008 0.02 -177.89 151. D(C 9,C 4,C 3,H 16) 2.86 -0.000001 0.02 2.87 152. D(C 6,C 5,C 0,H 10) -3.73 0.000008 -0.00 -3.73 153. D(C 0,C 5,C 4,C 9) 179.42 -0.000001 -0.02 179.40 154. D(C 6,C 5,C 4,C 3) 179.20 -0.000005 -0.01 179.20 155. D(C 6,C 5,C 4,C 9) -0.45 -0.000004 -0.01 -0.46 156. D(C 0,C 5,C 4,C 3) -0.93 -0.000002 -0.02 -0.94 157. D(C 4,C 5,C 0,H 38) -133.52 0.000011 0.05 -133.47 158. D(C 4,C 5,C 0,H 10) 176.41 0.000005 0.01 176.42 159. D(C 6,C 5,C 0,C 1) 177.58 0.000015 -0.01 177.57 160. D(C 4,C 5,C 0,C 1) -2.29 0.000011 0.00 -2.29 161. D(H 38,C 6,C 5,C 0) -41.82 -0.000015 -0.04 -41.85 162. D(H 20,C 6,C 5,C 0) 1.63 -0.000005 0.03 1.65 163. D(H 20,C 6,C 5,C 4) -178.51 -0.000001 0.02 -178.49 164. D(C 7,C 6,C 5,C 4) 1.13 -0.000000 0.01 1.15 165. D(C 7,C 6,C 5,C 0) -178.74 -0.000004 0.03 -178.71 166. D(H 19,C 7,C 6,H 20) -1.07 0.000002 -0.01 -1.08 167. D(H 19,C 7,C 6,C 5) 179.29 0.000001 -0.01 179.28 168. D(C 8,C 7,C 6,H 38) -108.42 0.000017 0.05 -108.37 169. D(C 8,C 7,C 6,H 20) 178.85 0.000004 -0.01 178.84 170. D(C 8,C 7,C 6,C 5) -0.79 0.000003 -0.01 -0.79 171. D(H 18,C 8,C 7,H 19) -0.26 -0.000000 -0.00 -0.26 172. D(H 18,C 8,C 7,C 6) 179.82 -0.000002 -0.00 179.82 173. D(C 9,C 8,C 7,H 19) 179.66 0.000001 -0.01 179.65 174. D(C 9,C 8,C 7,C 6) -0.26 -0.000001 -0.00 -0.27 175. D(H 17,C 9,C 8,H 18) 0.87 -0.000001 -0.00 0.87 176. D(C 4,C 9,C 8,H 18) -179.13 -0.000002 0.01 -179.12 177. D(C 4,C 9,C 8,C 7) 0.95 -0.000004 0.01 0.96 178. D(H 17,C 9,C 4,C 5) 179.42 0.000005 0.01 179.42 179. D(H 17,C 9,C 4,C 3) -0.22 0.000006 0.00 -0.22 180. D(H 17,C 9,C 8,C 7) -179.05 -0.000003 0.00 -179.05 181. D(C 8,C 9,C 4,C 3) 179.78 0.000007 -0.00 179.77 182. D(C 8,C 9,C 4,C 5) -0.59 0.000006 -0.00 -0.59 183. D(H 38,H 10,C 0,C 5) 68.22 -0.000004 0.01 68.23 184. D(H 38,H 10,C 0,C 1) -113.05 -0.000010 0.02 -113.03 185. D(O 12,C 11,C 1,C 2) 152.42 0.000002 -0.04 152.38 186. D(O 12,C 11,C 1,C 0) -23.73 0.000015 -0.04 -23.77 187. D(O 13,C 11,C 1,C 2) -27.06 0.000010 -0.04 -27.10 188. D(O 13,C 11,C 1,C 0) 156.78 0.000022 -0.05 156.74 189. D(H 14,O 13,C 11,O 12) 163.85 0.000005 0.03 163.88 190. D(H 14,O 13,C 11,C 1) -16.66 -0.000002 0.03 -16.62 191. D(O 39,H 20,C 6,C 5) -73.28 -0.000013 -0.02 -73.30 192. D(O 39,H 20,C 6,C 7) 107.08 -0.000014 -0.02 107.06 193. D(O 39,H 20,C 6,H 38) -19.84 -0.000008 0.03 -19.81 194. D(H 38,H 20,C 6,C 7) 126.92 -0.000006 -0.05 126.87 195. D(H 38,H 20,C 6,C 5) -53.44 -0.000005 -0.05 -53.49 196. D(C 23,C 22,C 21,C 35) 177.83 0.000000 -0.03 177.80 197. D(C 23,C 22,C 21,C 26) 0.59 -0.000003 -0.02 0.57 198. D(C 33,C 22,C 21,C 35) -1.95 0.000010 -0.04 -1.99 199. D(C 33,C 22,C 21,C 26) -179.20 0.000007 -0.03 -179.22 200. D(C 31,C 23,C 22,C 33) -3.44 0.000001 0.02 -3.42 201. D(C 31,C 23,C 22,C 21) 176.78 0.000011 0.01 176.78 202. D(C 24,C 23,C 22,C 33) 179.53 -0.000003 0.02 179.55 203. D(C 24,C 23,C 22,C 21) -0.26 0.000007 0.01 -0.25 204. D(H 37,C 24,C 23,C 31) 2.38 -0.000007 0.00 2.38 205. D(H 37,C 24,C 23,C 22) 179.40 -0.000002 -0.00 179.40 206. D(C 25,C 24,C 23,C 31) -176.56 -0.000009 0.01 -176.55 207. D(C 25,C 24,C 23,C 22) 0.46 -0.000004 0.00 0.47 208. D(C 29,C 25,C 24,H 37) -0.90 -0.000004 -0.01 -0.91 209. D(C 29,C 25,C 24,C 23) 178.04 -0.000002 -0.01 178.02 210. D(C 26,C 25,C 24,H 37) -179.95 -0.000005 -0.01 -179.96 211. D(C 26,C 25,C 24,C 23) -1.01 -0.000003 -0.01 -1.02 212. D(C 27,C 26,C 25,C 29) 0.43 -0.000001 0.00 0.43 213. D(C 27,C 26,C 25,C 24) 179.46 -0.000001 0.00 179.46 214. D(C 21,C 26,C 25,C 29) -177.67 0.000007 0.01 -177.67 215. D(C 21,C 26,C 25,C 24) 1.35 0.000007 0.01 1.36 216. D(C 27,C 26,C 21,C 35) 3.46 -0.000004 0.03 3.49 217. D(C 27,C 26,C 21,C 22) -179.14 0.000004 0.01 -179.13 218. D(C 25,C 26,C 21,C 35) -178.52 -0.000012 0.02 -178.50 219. D(C 25,C 26,C 21,C 22) -1.12 -0.000004 0.01 -1.11 220. D(O 39,C 35,C 21,C 26) -142.42 0.000055 0.03 -142.39 221. D(O 39,C 35,C 21,C 22) 40.31 0.000049 0.05 40.35 222. D(O 34,C 35,C 21,C 26) 36.28 0.000002 0.03 36.31 223. D(O 34,C 35,C 21,C 22) -141.00 -0.000004 0.05 -140.95 224. D(C 0,H 38,H 20,O 39) 163.51 0.000005 0.00 163.51 225. D(C 6,H 38,H 20,O 39) 108.95 0.000002 -0.04 108.91 226. D(H 10,H 38,H 20,O 39) -170.65 0.000001 0.02 -170.63 227. D(H 10,H 38,H 20,C 6) 80.40 -0.000001 0.06 80.46 228. D(C 6,H 38,H 10,C 0) -59.51 0.000001 -0.00 -59.52 229. D(H 20,H 38,H 10,C 0) -82.86 -0.000006 -0.01 -82.87 230. D(O 39,H 38,H 10,C 0) -99.76 -0.000003 -0.01 -99.78 231. D(H 10,H 38,C 6,C 5) 47.38 -0.000001 0.03 47.41 232. D(H 20,H 38,C 6,C 7) -101.93 -0.000013 -0.07 -102.00 233. D(H 20,H 38,C 6,C 5) 134.58 -0.000006 -0.04 134.53 234. D(O 39,H 38,C 6,H 20) 71.58 -0.000003 0.07 71.64 235. D(O 39,H 38,C 6,C 7) -30.36 -0.000016 -0.00 -30.36 236. D(H 10,H 38,C 6,C 7) 170.87 -0.000009 -0.00 170.87 237. D(O 39,H 38,C 6,C 5) -153.85 -0.000009 0.02 -153.82 238. D(H 10,H 38,C 0,C 1) 103.65 -0.000006 0.04 103.70 239. D(H 20,H 38,C 0,H 10) 83.58 -0.000006 -0.03 83.55 240. D(O 39,H 38,H 20,C 6) -108.95 -0.000002 0.04 -108.91 241. D(H 20,H 38,C 0,C 5) -43.27 -0.000013 -0.02 -43.29 242. D(H 20,H 38,C 0,C 1) -172.77 -0.000011 0.02 -172.75 243. D(O 39,H 38,C 0,H 10) 112.12 -0.000019 -0.06 112.06 244. D(C 0,H 38,H 20,C 6) 54.56 0.000003 0.04 54.60 245. D(O 39,H 38,C 0,C 5) -14.73 -0.000026 -0.05 -14.78 246. D(O 39,H 38,C 0,C 1) -144.23 -0.000025 -0.01 -144.24 247. D(H 20,O 39,H 38,C 6) -18.81 -0.000004 -0.01 -18.81 248. D(H 20,O 39,H 38,H 10) 14.41 -0.000004 -0.01 14.40 249. D(C 35,O 39,H 38,C 6) 70.92 -0.000054 0.04 70.96 250. D(C 35,O 39,H 38,H 10) 104.14 -0.000054 0.04 104.17 251. D(C 35,O 39,H 38,H 20) 89.73 -0.000050 0.05 89.78 252. D(H 20,O 39,C 35,O 34) -108.01 -0.000005 -0.05 -108.06 253. D(H 20,O 39,C 35,C 21) 70.67 -0.000059 -0.05 70.62 254. D(H 38,O 39,C 35,O 34) 178.95 0.000012 -0.00 178.95 255. D(H 38,O 39,C 35,C 21) -2.37 -0.000042 0.00 -2.37 256. D(C 35,O 39,H 38,C 0) 65.62 -0.000038 0.09 65.71 257. D(H 38,O 39,H 20,C 6) 76.42 -0.000004 0.01 76.43 258. D(C 35,O 39,H 20,H 38) -112.50 -0.000058 0.04 -112.46 259. D(C 35,O 39,H 20,C 6) -36.08 -0.000062 0.06 -36.03 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.232 %) Internal coordinates : 0.000 s ( 0.424 %) B/P matrices and projection : 0.011 s (53.272 %) Hessian update/contruction : 0.002 s ( 7.964 %) Making the step : 0.006 s (27.955 %) Converting the step to Cartesian: 0.001 s ( 3.588 %) Storing new data : 0.000 s ( 0.238 %) Checking convergence : 0.000 s ( 0.399 %) Final printing : 0.001 s ( 5.928 %) Total time : 0.020 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 30 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.145630 1.448706 1.999380 C -2.353808 0.793486 1.950884 C -2.384357 -0.625901 1.922415 C -1.215624 -1.341191 1.892681 C 0.044703 -0.683492 1.872557 C 0.079131 0.736120 1.937303 C 1.340630 1.399863 1.934938 C 2.504049 0.682179 1.847639 C 2.469108 -0.735004 1.775154 C 1.271873 -1.400918 1.797248 H -1.150030 2.534706 2.108447 C -3.605950 1.632668 2.017051 O -3.612589 2.727087 2.513238 O -4.729648 1.097718 1.502545 H -4.544302 0.340997 0.922320 H -3.337248 -1.152807 1.953813 H -1.241169 -2.430992 1.896799 H 1.247176 -2.490021 1.757091 H 3.402492 -1.291227 1.703066 H 3.463967 1.195696 1.834618 H 1.369402 2.486776 2.009590 C 0.462414 1.250209 -1.261335 C -0.917218 1.015982 -1.230896 C -1.420358 -0.294846 -1.274600 C -0.555705 -1.376881 -1.353823 C 0.818065 -1.153375 -1.379861 C 1.331606 0.153527 -1.348343 C 2.765403 0.310165 -1.366054 N 3.919258 0.323823 -1.345663 C 1.703054 -2.290567 -1.418744 N 2.382630 -3.223906 -1.428866 C -2.839956 -0.514346 -1.171850 N -3.972577 -0.672556 -1.013168 C -1.863828 2.101398 -1.158752 O 2.033563 2.878634 -1.937919 C 1.071928 2.643605 -1.265914 N -2.636258 2.956957 -1.080975 H -0.945417 -2.391183 -1.377799 H -0.264953 3.262891 -0.001940 O 0.517366 3.576648 -0.481247 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -2.164928 2.737657 3.778281 1 C 6.0000 0 12.011 -4.448053 1.499471 3.686637 2 C 6.0000 0 12.011 -4.505781 -1.182781 3.632839 3 C 6.0000 0 12.011 -2.297196 -2.534484 3.576649 4 C 6.0000 0 12.011 0.084476 -1.291614 3.538619 5 C 6.0000 0 12.011 0.149537 1.391065 3.660971 6 C 6.0000 0 12.011 2.533423 2.645358 3.656502 7 C 6.0000 0 12.011 4.731966 1.289131 3.491531 8 C 6.0000 0 12.011 4.665939 -1.388956 3.354555 9 C 6.0000 0 12.011 2.403492 -2.647350 3.396307 10 H 1.0000 0 1.008 -2.173242 4.789901 3.984387 11 C 6.0000 0 12.011 -6.814259 3.085296 3.811674 12 O 8.0000 0 15.999 -6.826804 5.153447 4.749332 13 O 8.0000 0 15.999 -8.937739 2.074386 2.839399 14 H 1.0000 0 1.008 -8.587487 0.644391 1.742933 15 H 1.0000 0 1.008 -6.306485 -2.178489 3.692171 16 H 1.0000 0 1.008 -2.345470 -4.593908 3.584431 17 H 1.0000 0 1.008 2.356822 -4.705458 3.320421 18 H 1.0000 0 1.008 6.429779 -2.440065 3.218329 19 H 1.0000 0 1.008 6.545949 2.259538 3.466925 20 H 1.0000 0 1.008 2.587794 4.699325 3.797575 21 C 6.0000 0 12.011 0.873836 2.362553 -2.383578 22 C 6.0000 0 12.011 -1.733291 1.919929 -2.326056 23 C 6.0000 0 12.011 -2.684087 -0.557179 -2.408644 24 C 6.0000 0 12.011 -1.050130 -2.601929 -2.558355 25 C 6.0000 0 12.011 1.545919 -2.179564 -2.607560 26 C 6.0000 0 12.011 2.516370 0.290124 -2.547998 27 C 6.0000 0 12.011 5.225855 0.586128 -2.581468 28 N 7.0000 0 14.007 7.406325 0.611937 -2.542935 29 C 6.0000 0 12.011 3.218306 -4.328544 -2.681037 30 N 7.0000 0 14.007 4.502518 -6.092300 -2.700165 31 C 6.0000 0 12.011 -5.366740 -0.971973 -2.214475 32 N 7.0000 0 14.007 -7.507083 -1.270947 -1.914610 33 C 6.0000 0 12.011 -3.522125 3.971066 -2.189725 34 O 8.0000 0 15.999 3.842877 5.439831 -3.662136 35 C 6.0000 0 12.011 2.025650 4.995690 -2.392230 36 N 7.0000 0 14.007 -4.981806 5.587838 -2.042746 37 H 1.0000 0 1.008 -1.786579 -4.518682 -2.603663 38 H 1.0000 0 1.008 -0.500689 6.165971 -0.003665 39 O 8.0000 0 15.999 0.977679 6.758886 -0.909424 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375266784050 0.00000000 0.00000000 C 2 1 0 1.420000596996 119.72458929 0.00000000 C 3 2 1 1.370569986302 120.24888244 357.55950789 C 4 3 2 1.421757784633 120.98370930 359.19533053 C 1 2 3 1.418334802318 121.17807215 3.99058582 C 6 1 2 1.425461069275 122.02764480 177.57250188 C 7 6 1 1.369757442562 120.51743942 181.28679823 C 8 7 6 1.419465106796 120.36157021 359.20763764 C 9 8 7 1.370146363611 120.39244483 359.73035564 H 1 2 3 1.091472465335 118.29589966 185.25678096 C 2 1 3 1.508796060793 117.55060681 176.27582929 O 12 2 1 1.201664475751 121.95459487 336.22451777 O 12 2 1 1.346693907974 117.05088680 156.73568393 H 14 12 2 0.971411462839 112.23670242 343.37639197 H 3 2 1 1.089319575501 120.11475522 175.75197896 H 4 3 2 1.090107317197 120.11125391 178.42362261 H 10 9 8 1.090123666717 120.31566546 180.95050821 H 9 8 7 1.088938100944 119.48884335 179.81479762 H 8 7 6 1.088720648565 120.16599065 179.28589121 H 7 6 1 1.089853007190 119.18474606 1.65346511 C 6 1 2 3.262280592726 93.73809429 97.40058069 C 22 6 1 1.399704653993 80.59004316 320.29317927 C 23 22 6 1.404753473216 120.56449866 275.09817056 C 24 23 22 1.387336050407 120.42018115 359.75186601 C 25 24 23 1.392076152831 119.39947868 0.46826343 C 22 6 1 1.402061726569 90.59702745 201.19074083 C 27 22 6 1.442436931242 122.14383872 260.45519405 N 28 27 22 1.154116229544 174.18476815 159.08437548 C 26 25 24 1.441499775753 118.66617837 178.02194452 N 30 26 25 1.154577124462 177.89193509 330.73031368 C 24 23 22 1.440137987024 119.54231787 176.78048370 N 32 24 23 1.154573520722 176.10174761 286.67837212 C 23 22 6 1.442013178436 121.47767334 95.30629513 O 22 6 1 2.361788014086 117.88471558 103.77978717 C 35 22 6 1.196482652768 33.79859182 305.77243576 N 34 23 22 1.155282697085 178.60309640 225.60290692 H 25 24 23 1.086857465666 120.37477368 179.40038319 H 36 35 22 1.941235947309 148.92983574 179.58993637 O 39 36 35 0.969639572129 39.26180377 358.25136092 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598877582934 0.00000000 0.00000000 C 2 1 0 2.683412238327 119.72458929 0.00000000 C 3 2 1 2.590001921483 120.24888244 357.55950789 C 4 3 2 2.686732841726 120.98370930 359.19533053 C 1 2 3 2.680264342590 121.17807215 3.99058582 C 6 1 2 2.693731035495 122.02764480 177.57250188 C 7 6 1 2.588466436342 120.51743942 181.28679823 C 8 7 6 2.682400308502 120.36157021 359.20763764 C 9 8 7 2.589201390612 120.39244483 359.73035564 H 1 2 3 2.062584042198 118.29589966 185.25678096 C 2 1 3 2.851211346838 117.55060681 176.27582929 O 12 2 1 2.270816764031 121.95459487 336.22451777 O 12 2 1 2.544882672290 117.05088680 156.73568393 H 14 12 2 1.835701628118 112.23670242 343.37639197 H 3 2 1 2.058515670016 120.11475522 175.75197896 H 4 3 2 2.060004286087 120.11125391 178.42362261 H 10 9 8 2.060035182202 120.31566546 180.95050821 H 9 8 7 2.057794787577 119.48884335 179.81479762 H 8 7 6 2.057383862132 120.16599065 179.28589121 H 7 6 1 2.059523709819 119.18474606 1.65346511 C 6 1 2 6.164816892258 93.73809429 97.40058069 C 22 6 1 2.645058464421 80.59004316 320.29317927 C 23 22 6 2.654599350053 120.56449866 275.09817056 C 24 23 22 2.621685190984 120.42018115 359.75186601 C 25 24 23 2.630642686413 119.39947868 0.46826343 C 22 6 1 2.649512686068 90.59702745 201.19074083 C 27 22 6 2.725810765501 122.14383872 260.45519405 N 28 27 22 2.180963600553 174.18476815 159.08437548 C 26 25 24 2.724039798283 118.66617837 178.02194452 N 30 26 25 2.181834565723 177.89193509 330.73031368 C 24 23 22 2.721466390531 119.54231787 176.78048370 N 32 24 23 2.181827755642 176.10174761 286.67837212 C 23 22 6 2.725009988749 121.47767334 95.30629513 O 22 6 1 4.463132533001 117.88471558 103.77978717 C 35 22 6 2.261024537719 33.79859182 305.77243576 N 34 23 22 2.183167904749 178.60309640 225.60290692 H 25 24 23 2.053862956717 120.37477368 179.40038319 H 36 35 22 3.668404301738 148.92983574 179.58993637 O 39 36 35 1.832353239937 39.26180377 358.25136092 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 8s4p1d contracted to 3s2p1d pattern {521/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 3 Type O : 8s4p1d contracted to 3s2p1d pattern {521/31/1} Group 4 Type N : 8s4p1d contracted to 3s2p1d pattern {521/31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12O basis set group => 3 Atom 13O basis set group => 3 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28N basis set group => 4 Atom 29C basis set group => 1 Atom 30N basis set group => 4 Atom 31C basis set group => 1 Atom 32N basis set group => 4 Atom 33C basis set group => 1 Atom 34O basis set group => 3 Atom 35C basis set group => 1 Atom 36N basis set group => 4 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39O basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type C : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 2 Type H : 10s2p1d contracted to 10s2p1d pattern {1111111111/11/1} Group 3 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 4 Type N : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12O basis set group => 3 Atom 13O basis set group => 3 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28N basis set group => 4 Atom 29C basis set group => 1 Atom 30N basis set group => 4 Atom 31C basis set group => 1 Atom 32N basis set group => 4 Atom 33C basis set group => 1 Atom 34O basis set group => 3 Atom 35C basis set group => 1 Atom 36N basis set group => 4 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39O basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 4 groups of distinct atoms Group 1 Type C : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 2 Type H : 10s2p1d contracted to 10s2p1d pattern {1111111111/11/1} Group 3 Type O : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Group 4 Type N : 14s11p10d2f contracted to 14s11p10d2f pattern {11111111111111/11111111111/1111111111/11} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11C basis set group => 1 Atom 12O basis set group => 3 Atom 13O basis set group => 3 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24C basis set group => 1 Atom 25C basis set group => 1 Atom 26C basis set group => 1 Atom 27C basis set group => 1 Atom 28N basis set group => 4 Atom 29C basis set group => 1 Atom 30N basis set group => 4 Atom 31C basis set group => 1 Atom 32N basis set group => 4 Atom 33C basis set group => 1 Atom 34O basis set group => 3 Atom 35C basis set group => 1 Atom 36N basis set group => 4 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39O basis set group => 3 ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 40 Number of basis functions ... 470 Number of shells ... 210 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-12 Tcut ... 1.000e-14 Tpresel ... 1.000e-14 Coulomb Range Separation ... NOT USED Exchange Range Separation ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3540 # of shells in Aux-J ... 1240 Maximum angular momentum in Aux-J ... 3 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3540 # of shells in Aux-JK ... 1240 Maximum angular momentum in Aux-JK ... 3 Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 210 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-14 Total number of shell pairs ... 22155 Shell pairs after pre-screening ... 18255 Total number of primitive shell pairs ... 97470 Primitive shell pairs kept ... 48132 la=0 lb=0: 4887 shell pairs la=1 lb=0: 6570 shell pairs la=1 lb=1: 2233 shell pairs la=2 lb=0: 2483 shell pairs la=2 lb=1: 1742 shell pairs la=2 lb=2: 340 shell pairs Checking whether 4 symmetric matrices of dimension 470 fit in memory :Max Core in MB = 4096.00 MB in use = 29.12 MB left = 4066.88 MB needed = 3.38 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 2842.868502760562 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.282e-04 Time for diagonalization ... 0.028 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.014 sec Total time needed ... 0.045 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 209809 Total number of batches ... 3295 Average number of points per batch ... 63 Average number of grid points per atom ... 5245 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 26495 Total number of batches ... 225 Average number of points per batch ... 117 Average number of grid points per atom ... 662 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 59211 Total number of batches ... 482 Average number of points per batch ... 122 Average number of grid points per atom ... 1480 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-12 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 129854 Total number of batches ... 1037 Average number of points per batch ... 125 Average number of grid points per atom ... 3246 UseSFitting ... on Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 64.1 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... WB97X-V Correlation Functional Correlation .... WB97X-V Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.167000 Scaling of DF-GGA-X ScalDFX .... 0.000000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange .... 0.833000 Range separation parameter mu (erf(mu*r12)/r12) .... 0.300000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 3540 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... naphthalene-12COOH_TCNB-15COOH Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 202 Basis Dimension Dim .... 470 Nuclear Repulsion ENuc .... 2842.8685027606 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 2.000e-06 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-12 Eh Primitive CutOff TCut .... 1.000e-14 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-09 Eh 1-El. energy change .... 1.000e-06 Eh Orbital Gradient TolG .... 2.000e-06 Orbital Rotation angle TolX .... 2.000e-06 DIIS Error TolErr .... 1.000e-08 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: naphthalene-12COOH_TCNB-15COOH.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 37.9 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -1364.3133261650123131 0.00e+00 6.82e-05 4.83e-04 2.16e-05 4.2 *** Restarting incremental Fock matrix formation *** 2 -1364.3133291834769807 -3.02e-06 2.51e-05 1.59e-04 4.42e-05 4.2 3 -1364.3133297296176352 -5.46e-07 1.38e-05 7.77e-05 1.69e-05 2.8 4 -1364.3133297899325953 -6.03e-08 5.22e-06 6.07e-05 1.27e-05 2.6 5 -1364.3133297943281832 -4.40e-09 2.74e-06 2.83e-05 9.27e-06 2.4 6 -1364.3133298020788970 -7.75e-09 9.16e-07 9.00e-06 2.20e-06 2.3 7 -1364.3133298029774778 -8.99e-10 4.68e-07 3.76e-06 1.90e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 6.743 sec) Old exchange energy : -55.874921951 Eh New exchange energy : -55.874985249 Eh Exchange energy change after final integration : -0.000063298 Eh Total energy after final integration : -1364.313393101 Eh **** ENERGY FILE WAS UPDATED (naphthalene-12COOH_TCNB-15COOH.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1364.31339310111912 Eh -37124.85482 eV Components: Nuclear Repulsion : 2842.86850276056202 Eh 77358.38478 eV Electronic Energy : -4207.18183256380325 Eh -114483.23788 eV One Electron Energy: -7500.32217753766326 Eh -204094.14240 eV Two Electron Energy: 3293.14034497386046 Eh 89610.90452 eV Virial components: Potential Energy : -2721.72527520142921 Eh -74061.90997 eV Kinetic Energy : 1357.41188210031032 Eh 36937.05516 eV Virial Ratio : 2.00508431603688 DFT components: N(Alpha) : 100.999667763194 electrons N(Beta) : 100.999667763194 electrons N(Total) : 201.999335526389 electrons E(X) : -120.658522718535 Eh E(C) : -8.585507975416 Eh E(XC) : -129.244030693951 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.9858e-10 Tolerance : 1.0000e-09 Last MAX-Density change ... 3.7613e-06 Tolerance : 1.0000e-08 Last RMS-Density change ... 4.6786e-07 Tolerance : 1.0000e-09 Last DIIS Error ... 5.9634e-04 Tolerance : 1.0000e-08 Last Orbital Gradient ... 1.8961e-06 Tolerance : 2.0000e-06 Last Orbital Rotation ... 2.3252e-06 Tolerance : 2.0000e-06 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.311909 -525.5038 1 2.0000 -19.271397 -524.4014 2 2.0000 -19.252828 -523.8961 3 2.0000 -19.212735 -522.8051 4 2.0000 -14.487814 -394.2335 5 2.0000 -14.485735 -394.1769 6 2.0000 -14.473139 -393.8341 7 2.0000 -14.463527 -393.5726 8 2.0000 -10.476581 -285.0823 9 2.0000 -10.433107 -283.8993 10 2.0000 -10.427108 -283.7360 11 2.0000 -10.421983 -283.5966 12 2.0000 -10.421770 -283.5908 13 2.0000 -10.418582 -283.5040 14 2.0000 -10.407085 -283.1912 15 2.0000 -10.397573 -282.9323 16 2.0000 -10.390913 -282.7511 17 2.0000 -10.383624 -282.5528 18 2.0000 -10.372588 -282.2525 19 2.0000 -10.364783 -282.0401 20 2.0000 -10.340499 -281.3793 21 2.0000 -10.339963 -281.3647 22 2.0000 -10.338683 -281.3299 23 2.0000 -10.336131 -281.2604 24 2.0000 -10.335789 -281.2511 25 2.0000 -10.333900 -281.1997 26 2.0000 -10.327489 -281.0253 27 2.0000 -10.327356 -281.0216 28 2.0000 -10.325135 -280.9612 29 2.0000 -10.324322 -280.9391 30 2.0000 -1.304047 -35.4849 31 2.0000 -1.261041 -34.3147 32 2.0000 -1.219515 -33.1847 33 2.0000 -1.176314 -32.0091 34 2.0000 -1.148048 -31.2400 35 2.0000 -1.119432 -30.4613 36 2.0000 -1.115056 -30.3422 37 2.0000 -1.098324 -29.8869 38 2.0000 -1.090669 -29.6786 39 2.0000 -1.072974 -29.1971 40 2.0000 -1.033175 -28.1141 41 2.0000 -1.024037 -27.8655 42 2.0000 -1.017186 -27.6790 43 2.0000 -0.965458 -26.2714 44 2.0000 -0.935554 -25.4577 45 2.0000 -0.913035 -24.8449 46 2.0000 -0.907592 -24.6968 47 2.0000 -0.897896 -24.4330 48 2.0000 -0.836124 -22.7521 49 2.0000 -0.820717 -22.3329 50 2.0000 -0.800910 -21.7939 51 2.0000 -0.797831 -21.7101 52 2.0000 -0.783532 -21.3210 53 2.0000 -0.774977 -21.0882 54 2.0000 -0.760713 -20.7000 55 2.0000 -0.726113 -19.7585 56 2.0000 -0.724516 -19.7151 57 2.0000 -0.711655 -19.3651 58 2.0000 -0.708409 -19.2768 59 2.0000 -0.682180 -18.5631 60 2.0000 -0.670465 -18.2443 61 2.0000 -0.654411 -17.8074 62 2.0000 -0.645379 -17.5617 63 2.0000 -0.624441 -16.9919 64 2.0000 -0.621833 -16.9209 65 2.0000 -0.616126 -16.7656 66 2.0000 -0.612686 -16.6720 67 2.0000 -0.607872 -16.5410 68 2.0000 -0.596947 -16.2437 69 2.0000 -0.592982 -16.1358 70 2.0000 -0.583515 -15.8783 71 2.0000 -0.579163 -15.7598 72 2.0000 -0.575330 -15.6555 73 2.0000 -0.567313 -15.4374 74 2.0000 -0.564512 -15.3612 75 2.0000 -0.555319 -15.1110 76 2.0000 -0.553147 -15.0519 77 2.0000 -0.545084 -14.8325 78 2.0000 -0.542554 -14.7637 79 2.0000 -0.534887 -14.5550 80 2.0000 -0.530610 -14.4386 81 2.0000 -0.526705 -14.3324 82 2.0000 -0.524621 -14.2757 83 2.0000 -0.522463 -14.2169 84 2.0000 -0.516032 -14.0420 85 2.0000 -0.511709 -13.9243 86 2.0000 -0.508883 -13.8474 87 2.0000 -0.500759 -13.6264 88 2.0000 -0.496104 -13.4997 89 2.0000 -0.490889 -13.3578 90 2.0000 -0.484608 -13.1869 91 2.0000 -0.483869 -13.1667 92 2.0000 -0.476056 -12.9541 93 2.0000 -0.457607 -12.4521 94 2.0000 -0.445944 -12.1348 95 2.0000 -0.441561 -12.0155 96 2.0000 -0.427370 -11.6293 97 2.0000 -0.422799 -11.5050 98 2.0000 -0.407040 -11.0761 99 2.0000 -0.383947 -10.4477 100 2.0000 -0.356726 -9.7070 101 0.0000 -0.091831 -2.4988 102 0.0000 -0.069006 -1.8777 103 0.0000 -0.030302 -0.8245 104 0.0000 -0.004463 -0.1214 105 0.0000 0.026728 0.7273 106 0.0000 0.035559 0.9676 107 0.0000 0.046223 1.2578 108 0.0000 0.054345 1.4788 109 0.0000 0.066430 1.8077 110 0.0000 0.069590 1.8937 111 0.0000 0.074704 2.0328 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.091127 1 C : -0.454955 2 C : 0.026531 3 C : 0.019228 4 C : -0.206181 5 C : -0.178175 6 C : -0.005227 7 C : -0.041384 8 C : -0.043721 9 C : 0.009195 10 H : 0.090186 11 C : 0.655344 12 O : -0.352482 13 O : -0.356629 14 H : 0.255951 15 H : 0.082615 16 H : 0.072987 17 H : 0.076170 18 H : 0.102936 19 H : 0.103152 20 H : 0.082340 21 C : -0.207169 22 C : -0.008358 23 C : -0.171175 24 C : 0.206326 25 C : -0.201655 26 C : -0.019412 27 C : 0.136778 28 N : -0.103999 29 C : 0.133454 30 N : -0.108550 31 C : 0.161045 32 N : -0.168544 33 C : 0.043322 34 O : -0.316290 35 C : 0.639720 36 N : -0.078462 37 H : 0.100747 38 H : 0.263559 39 O : -0.330345 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.202916 s : 3.202916 pz : 0.933513 p : 2.669581 px : 0.830843 py : 0.905226 dz2 : 0.002893 d : 0.036375 dxz : 0.007705 dyz : 0.002467 dx2y2 : 0.012224 dxy : 0.011086 1 C s : 3.189488 s : 3.189488 pz : 1.058483 p : 3.222662 px : 1.079939 py : 1.084241 dz2 : 0.003566 d : 0.042805 dxz : 0.004823 dyz : 0.006557 dx2y2 : 0.013005 dxy : 0.014855 2 C s : 3.154963 s : 3.154963 pz : 0.979701 p : 2.781672 px : 0.921760 py : 0.880211 dz2 : 0.002879 d : 0.036834 dxz : 0.004087 dyz : 0.006067 dx2y2 : 0.012261 dxy : 0.011540 3 C s : 3.153511 s : 3.153511 pz : 0.973205 p : 2.790562 px : 0.907834 py : 0.909523 dz2 : 0.002855 d : 0.036699 dxz : 0.007276 dyz : 0.002523 dx2y2 : 0.012942 dxy : 0.011104 4 C s : 3.111010 s : 3.111010 pz : 0.988477 p : 3.049393 px : 0.934355 py : 1.126560 dz2 : 0.003548 d : 0.045778 dxz : 0.007237 dyz : 0.005969 dx2y2 : 0.014928 dxy : 0.014097 5 C s : 3.108179 s : 3.108179 pz : 0.999591 p : 3.024258 px : 0.921587 py : 1.103080 dz2 : 0.003551 d : 0.045738 dxz : 0.007071 dyz : 0.005969 dx2y2 : 0.014925 dxy : 0.014222 6 C s : 3.170622 s : 3.170622 pz : 0.984178 p : 2.798079 px : 0.909149 py : 0.904752 dz2 : 0.002881 d : 0.036526 dxz : 0.007101 dyz : 0.002560 dx2y2 : 0.012877 dxy : 0.011107 7 C s : 3.154601 s : 3.154601 pz : 0.959743 p : 2.849695 px : 0.952599 py : 0.937353 dz2 : 0.002837 d : 0.037088 dxz : 0.004202 dyz : 0.005637 dx2y2 : 0.012178 dxy : 0.012234 8 C s : 3.159113 s : 3.159113 pz : 0.956677 p : 2.847476 px : 0.950489 py : 0.940310 dz2 : 0.002780 d : 0.037132 dxz : 0.004429 dyz : 0.005492 dx2y2 : 0.012042 dxy : 0.012390 9 C s : 3.167955 s : 3.167955 pz : 0.982148 p : 2.786355 px : 0.905320 py : 0.898887 dz2 : 0.002853 d : 0.036496 dxz : 0.007003 dyz : 0.002561 dx2y2 : 0.012735 dxy : 0.011343 10 H s : 0.890657 s : 0.890657 pz : 0.003434 p : 0.019157 px : 0.002311 py : 0.013412 11 C s : 2.897065 s : 2.897065 pz : 0.756120 p : 2.301896 px : 0.738920 py : 0.806857 dz2 : 0.018253 d : 0.145694 dxz : 0.021779 dyz : 0.022184 dx2y2 : 0.029746 dxy : 0.053732 12 O s : 3.787034 s : 3.787034 pz : 1.412951 p : 4.540491 px : 1.781626 py : 1.345913 dz2 : 0.004257 d : 0.024958 dxz : 0.001012 dyz : 0.008119 dx2y2 : 0.006834 dxy : 0.004736 13 O s : 3.737647 s : 3.737647 pz : 1.579209 p : 4.600910 px : 1.534502 py : 1.487199 dz2 : 0.001786 d : 0.018072 dxz : 0.004722 dyz : 0.001952 dx2y2 : 0.005182 dxy : 0.004430 14 H s : 0.688163 s : 0.688163 pz : 0.020763 p : 0.055886 px : 0.009611 py : 0.025511 15 H s : 0.898560 s : 0.898560 pz : 0.003360 p : 0.018825 px : 0.010584 py : 0.004882 16 H s : 0.908397 s : 0.908397 pz : 0.003385 p : 0.018616 px : 0.002152 py : 0.013079 17 H s : 0.905282 s : 0.905282 pz : 0.003324 p : 0.018548 px : 0.002103 py : 0.013121 18 H s : 0.878406 s : 0.878406 pz : 0.003148 p : 0.018657 px : 0.010499 py : 0.005010 19 H s : 0.878166 s : 0.878166 pz : 0.003101 p : 0.018683 px : 0.011007 py : 0.004575 20 H s : 0.898956 s : 0.898956 pz : 0.003409 p : 0.018704 px : 0.002124 py : 0.013171 21 C s : 3.199885 s : 3.199885 pz : 0.985790 p : 2.965837 px : 0.922796 py : 1.057251 dz2 : 0.004018 d : 0.041447 dxz : 0.007137 dyz : 0.004705 dx2y2 : 0.012692 dxy : 0.012894 22 C s : 3.117216 s : 3.117216 pz : 1.027156 p : 2.843979 px : 0.908256 py : 0.908568 dz2 : 0.004067 d : 0.047162 dxz : 0.007209 dyz : 0.006430 dx2y2 : 0.013629 dxy : 0.015828 23 C s : 3.124895 s : 3.124895 pz : 1.042129 p : 2.998876 px : 0.911673 py : 1.045073 dz2 : 0.004054 d : 0.047404 dxz : 0.005588 dyz : 0.007658 dx2y2 : 0.016450 dxy : 0.013654 24 C s : 3.214023 s : 3.214023 pz : 0.890728 p : 2.543120 px : 0.799403 py : 0.852989 dz2 : 0.003258 d : 0.036531 dxz : 0.006746 dyz : 0.003685 dx2y2 : 0.011278 dxy : 0.011564 25 C s : 3.138261 s : 3.138261 pz : 1.036675 p : 3.015856 px : 0.972607 py : 1.006574 dz2 : 0.004042 d : 0.047538 dxz : 0.006700 dyz : 0.006446 dx2y2 : 0.014231 dxy : 0.016118 26 C s : 3.137054 s : 3.137054 pz : 0.978351 p : 2.835416 px : 0.931635 py : 0.925430 dz2 : 0.003979 d : 0.046941 dxz : 0.006296 dyz : 0.007300 dx2y2 : 0.015399 dxy : 0.013968 27 C s : 2.991991 s : 2.991991 pz : 0.939390 p : 2.824747 px : 0.957999 py : 0.927358 dz2 : 0.003815 d : 0.046484 dxz : 0.015950 dyz : 0.000201 dx2y2 : 0.010983 dxy : 0.015536 28 N s : 3.696971 s : 3.696971 pz : 1.017767 p : 3.367760 px : 1.317852 py : 1.032141 dz2 : 0.003168 d : 0.039268 dxz : 0.013223 dyz : 0.000010 dx2y2 : 0.009417 dxy : 0.013450 29 C s : 2.992127 s : 2.992127 pz : 0.933079 p : 2.827942 px : 0.929449 py : 0.965414 dz2 : 0.003745 d : 0.046477 dxz : 0.006009 dyz : 0.011010 dx2y2 : 0.014643 dxy : 0.011070 30 N s : 3.689833 s : 3.689833 pz : 1.033426 p : 3.379394 px : 1.126679 py : 1.219288 dz2 : 0.003167 d : 0.039323 dxz : 0.004660 dyz : 0.008570 dx2y2 : 0.013129 dxy : 0.009797 31 C s : 3.009048 s : 3.009048 pz : 0.913953 p : 2.781961 px : 0.945427 py : 0.922582 dz2 : 0.004379 d : 0.047946 dxz : 0.017136 dyz : 0.000687 dx2y2 : 0.010751 dxy : 0.014993 32 N s : 3.704845 s : 3.704845 pz : 1.084414 p : 3.425120 px : 1.295489 py : 1.045218 dz2 : 0.003483 d : 0.038580 dxz : 0.012345 dyz : 0.000490 dx2y2 : 0.009450 dxy : 0.012812 33 C s : 3.022775 s : 3.022775 pz : 0.955367 p : 2.886465 px : 0.954518 py : 0.976580 dz2 : 0.004000 d : 0.047438 dxz : 0.007629 dyz : 0.009950 dx2y2 : 0.015253 dxy : 0.010607 34 O s : 3.799240 s : 3.799240 pz : 1.406855 p : 4.490843 px : 1.342169 py : 1.741820 dz2 : 0.005658 d : 0.026206 dxz : 0.007594 dyz : 0.002604 dx2y2 : 0.006080 dxy : 0.004270 35 C s : 2.906499 s : 2.906499 pz : 0.753169 p : 2.305255 px : 0.796644 py : 0.755442 dz2 : 0.030822 d : 0.148525 dxz : 0.023137 dyz : 0.027416 dx2y2 : 0.025568 dxy : 0.041582 36 N s : 3.711973 s : 3.711973 pz : 1.025960 p : 3.326652 px : 1.126356 py : 1.174337 dz2 : 0.003295 d : 0.039837 dxz : 0.006142 dyz : 0.007249 dx2y2 : 0.013576 dxy : 0.009574 37 H s : 0.879930 s : 0.879930 pz : 0.003090 p : 0.019323 px : 0.003578 py : 0.012656 38 H s : 0.680988 s : 0.680988 pz : 0.017633 p : 0.055453 px : 0.026716 py : 0.011104 39 O s : 3.736340 s : 3.736340 pz : 1.536200 p : 4.575479 px : 1.451303 py : 1.587977 dz2 : 0.002168 d : 0.018526 dxz : 0.001480 dyz : 0.005971 dx2y2 : 0.003645 dxy : 0.005263 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.015365 1 C : -0.108447 2 C : -0.051924 3 C : -0.040609 4 C : -0.040578 5 C : -0.049029 6 C : -0.051400 7 C : -0.043331 8 C : -0.041413 9 C : -0.047036 10 H : 0.075132 11 C : 0.141968 12 O : -0.179775 13 O : -0.106400 14 H : 0.135915 15 H : 0.070623 16 H : 0.070257 17 H : 0.070449 18 H : 0.077075 19 H : 0.077176 20 H : 0.070550 21 C : -0.029435 22 C : -0.029820 23 C : -0.037787 24 C : 0.040544 25 C : -0.032689 26 C : 0.000742 27 C : -0.000365 28 N : -0.017106 29 C : 0.000570 30 N : -0.027547 31 C : 0.025107 32 N : -0.049250 33 C : -0.028484 34 O : -0.133705 35 C : 0.144965 36 N : -0.004917 37 H : 0.096276 38 H : 0.145369 39 O : -0.076306 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.880649 s : 2.880649 pz : 0.937094 p : 3.043314 px : 1.047534 py : 1.058686 dz2 : 0.006156 d : 0.091401 dxz : 0.015857 dyz : 0.004190 dx2y2 : 0.035765 dxy : 0.029433 1 C s : 2.881488 s : 2.881488 pz : 0.995114 p : 3.122506 px : 1.060512 py : 1.066880 dz2 : 0.007662 d : 0.104453 dxz : 0.009524 dyz : 0.013078 dx2y2 : 0.034841 dxy : 0.039348 2 C s : 2.879534 s : 2.879534 pz : 0.968134 p : 3.080297 px : 1.065586 py : 1.046577 dz2 : 0.006180 d : 0.092092 dxz : 0.007118 dyz : 0.012708 dx2y2 : 0.033158 dxy : 0.032929 3 C s : 2.879888 s : 2.879888 pz : 0.967015 p : 3.069280 px : 1.053605 py : 1.048660 dz2 : 0.006165 d : 0.091441 dxz : 0.014848 dyz : 0.003987 dx2y2 : 0.036683 dxy : 0.029758 4 C s : 2.856774 s : 2.856774 pz : 0.957533 p : 3.072994 px : 1.051678 py : 1.063783 dz2 : 0.007157 d : 0.110809 dxz : 0.014083 dyz : 0.012244 dx2y2 : 0.039254 dxy : 0.038071 5 C s : 2.854804 s : 2.854804 pz : 0.970018 p : 3.083031 px : 1.049617 py : 1.063396 dz2 : 0.007222 d : 0.111193 dxz : 0.013800 dyz : 0.012081 dx2y2 : 0.039499 dxy : 0.038592 6 C s : 2.882650 s : 2.882650 pz : 0.971517 p : 3.078073 px : 1.053833 py : 1.052723 dz2 : 0.006150 d : 0.090677 dxz : 0.014513 dyz : 0.004107 dx2y2 : 0.036284 dxy : 0.029623 7 C s : 2.884651 s : 2.884651 pz : 0.947121 p : 3.067637 px : 1.063492 py : 1.057024 dz2 : 0.006102 d : 0.091043 dxz : 0.007319 dyz : 0.011428 dx2y2 : 0.032839 dxy : 0.033355 8 C s : 2.884906 s : 2.884906 pz : 0.944071 p : 3.065530 px : 1.064019 py : 1.057439 dz2 : 0.005998 d : 0.090977 dxz : 0.007827 dyz : 0.011027 dx2y2 : 0.032215 dxy : 0.033910 9 C s : 2.881884 s : 2.881884 pz : 0.970229 p : 3.074423 px : 1.055220 py : 1.048974 dz2 : 0.006121 d : 0.090730 dxz : 0.014266 dyz : 0.004034 dx2y2 : 0.036123 dxy : 0.030185 10 H s : 0.872938 s : 0.872938 pz : 0.009702 p : 0.051930 px : 0.007885 py : 0.034343 11 C s : 2.846828 s : 2.846828 pz : 0.809828 p : 2.705064 px : 0.921467 py : 0.973768 dz2 : 0.035134 d : 0.306141 dxz : 0.044385 dyz : 0.045890 dx2y2 : 0.065947 dxy : 0.114784 12 O s : 3.541719 s : 3.541719 pz : 1.420069 p : 4.595665 px : 1.738779 py : 1.436817 dz2 : 0.005844 d : 0.042390 dxz : 0.001568 dyz : 0.013993 dx2y2 : 0.013398 dxy : 0.007587 13 O s : 3.446245 s : 3.446245 pz : 1.567855 p : 4.624166 px : 1.564368 py : 1.491943 dz2 : 0.003125 d : 0.035989 dxz : 0.007534 dyz : 0.007102 dx2y2 : 0.010408 dxy : 0.007820 14 H s : 0.725248 s : 0.725248 pz : 0.050607 p : 0.138837 px : 0.027353 py : 0.060876 15 H s : 0.878358 s : 0.878358 pz : 0.009816 p : 0.051019 px : 0.026989 py : 0.014214 16 H s : 0.879834 s : 0.879834 pz : 0.009838 p : 0.049908 px : 0.007523 py : 0.032547 17 H s : 0.879372 s : 0.879372 pz : 0.009858 p : 0.050179 px : 0.007531 py : 0.032789 18 H s : 0.872692 s : 0.872692 pz : 0.009306 p : 0.050233 px : 0.026425 py : 0.014503 19 H s : 0.872582 s : 0.872582 pz : 0.009201 p : 0.050243 px : 0.027560 py : 0.013481 20 H s : 0.878808 s : 0.878808 pz : 0.010006 p : 0.050642 px : 0.007610 py : 0.033026 21 C s : 2.878721 s : 2.878721 pz : 0.953970 p : 3.049415 px : 1.045074 py : 1.050372 dz2 : 0.008169 d : 0.101299 dxz : 0.014309 dyz : 0.009037 dx2y2 : 0.034476 dxy : 0.035308 22 C s : 2.850180 s : 2.850180 pz : 0.988330 p : 3.064222 px : 1.046890 py : 1.029003 dz2 : 0.008226 d : 0.115418 dxz : 0.014479 dyz : 0.013088 dx2y2 : 0.035978 dxy : 0.043646 23 C s : 2.849843 s : 2.849843 pz : 0.990682 p : 3.072772 px : 1.013941 py : 1.068149 dz2 : 0.008270 d : 0.115172 dxz : 0.011215 dyz : 0.015320 dx2y2 : 0.044133 dxy : 0.036234 24 C s : 2.875581 s : 2.875581 pz : 0.909672 p : 2.993115 px : 1.031630 py : 1.051813 dz2 : 0.006803 d : 0.090760 dxz : 0.013724 dyz : 0.006432 dx2y2 : 0.031753 dxy : 0.032048 25 C s : 2.853151 s : 2.853151 pz : 0.978892 p : 3.065138 px : 1.056108 py : 1.030137 dz2 : 0.008155 d : 0.114400 dxz : 0.013024 dyz : 0.012862 dx2y2 : 0.037200 dxy : 0.043159 26 C s : 2.852933 s : 2.852933 pz : 0.952524 p : 3.032350 px : 1.024759 py : 1.055067 dz2 : 0.008013 d : 0.113975 dxz : 0.012510 dyz : 0.014626 dx2y2 : 0.042020 dxy : 0.036807 27 C s : 2.916438 s : 2.916438 pz : 0.928149 p : 2.979014 px : 1.135547 py : 0.915318 dz2 : 0.010210 d : 0.104913 dxz : 0.031390 dyz : 0.000291 dx2y2 : 0.031407 dxy : 0.031615 28 N s : 3.429665 s : 3.429665 pz : 1.028287 p : 3.522268 px : 1.448204 py : 1.045778 dz2 : 0.006914 d : 0.065173 dxz : 0.018599 dyz : 0.000014 dx2y2 : 0.020626 dxy : 0.019019 29 C s : 2.918909 s : 2.918909 pz : 0.922663 p : 2.975233 px : 0.991132 py : 1.061438 dz2 : 0.010049 d : 0.105289 dxz : 0.011981 dyz : 0.021525 dx2y2 : 0.031062 dxy : 0.030670 30 N s : 3.430525 s : 3.430525 pz : 1.044328 p : 3.532041 px : 1.180528 py : 1.307185 dz2 : 0.006901 d : 0.064981 dxz : 0.006473 dyz : 0.011998 dx2y2 : 0.019190 dxy : 0.020420 31 C s : 2.921137 s : 2.921137 pz : 0.904777 p : 2.945353 px : 1.134199 py : 0.906377 dz2 : 0.010810 d : 0.108404 dxz : 0.034862 dyz : 0.001263 dx2y2 : 0.029922 dxy : 0.031547 32 N s : 3.420780 s : 3.420780 pz : 1.080391 p : 3.564668 px : 1.427245 py : 1.057032 dz2 : 0.007171 d : 0.063802 dxz : 0.017560 dyz : 0.000694 dx2y2 : 0.019868 dxy : 0.018509 33 C s : 2.921391 s : 2.921391 pz : 0.933394 p : 3.000625 px : 1.021632 py : 1.045599 dz2 : 0.010390 d : 0.106468 dxz : 0.015114 dyz : 0.019259 dx2y2 : 0.031097 dxy : 0.030608 34 O s : 3.543097 s : 3.543097 pz : 1.428940 p : 4.546434 px : 1.410505 py : 1.706990 dz2 : 0.007279 d : 0.044174 dxz : 0.015286 dyz : 0.003987 dx2y2 : 0.010104 dxy : 0.007518 35 C s : 2.839260 s : 2.839260 pz : 0.856053 p : 2.704624 px : 0.919317 py : 0.929254 dz2 : 0.058364 d : 0.311152 dxz : 0.051113 dyz : 0.058053 dx2y2 : 0.054856 dxy : 0.088766 36 N s : 3.431718 s : 3.431718 pz : 1.041128 p : 3.506788 px : 1.206710 py : 1.258949 dz2 : 0.007073 d : 0.066412 dxz : 0.008650 dyz : 0.010325 dx2y2 : 0.019505 dxy : 0.020859 37 H s : 0.852218 s : 0.852218 pz : 0.008623 p : 0.051506 px : 0.010550 py : 0.032333 38 H s : 0.716127 s : 0.716127 pz : 0.042330 p : 0.138504 px : 0.063670 py : 0.032504 39 O s : 3.441945 s : 3.441945 pz : 1.528894 p : 4.597341 px : 1.458916 py : 1.609531 dz2 : 0.003711 d : 0.037020 dxz : 0.006301 dyz : 0.010541 dx2y2 : 0.007283 dxy : 0.009185 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.9089 6.0000 0.0911 3.7870 3.7870 -0.0000 1 C 6.4550 6.0000 -0.4550 3.7502 3.7502 -0.0000 2 C 5.9735 6.0000 0.0265 3.8306 3.8306 -0.0000 3 C 5.9808 6.0000 0.0192 3.8812 3.8812 -0.0000 4 C 6.2062 6.0000 -0.2062 3.8440 3.8440 0.0000 5 C 6.1782 6.0000 -0.1782 3.7929 3.7929 -0.0000 6 C 6.0052 6.0000 -0.0052 3.8488 3.8488 0.0000 7 C 6.0414 6.0000 -0.0414 3.8632 3.8632 -0.0000 8 C 6.0437 6.0000 -0.0437 3.8604 3.8604 -0.0000 9 C 5.9908 6.0000 0.0092 3.8339 3.8339 0.0000 10 H 0.9098 1.0000 0.0902 1.0143 1.0143 -0.0000 11 C 5.3447 6.0000 0.6553 4.0333 4.0333 0.0000 12 O 8.3525 8.0000 -0.3525 2.1820 2.1820 0.0000 13 O 8.3566 8.0000 -0.3566 2.1562 2.1562 -0.0000 14 H 0.7440 1.0000 0.2560 0.9895 0.9895 -0.0000 15 H 0.9174 1.0000 0.0826 0.9956 0.9956 -0.0000 16 H 0.9270 1.0000 0.0730 0.9799 0.9799 0.0000 17 H 0.9238 1.0000 0.0762 0.9799 0.9799 0.0000 18 H 0.8971 1.0000 0.1029 0.9719 0.9719 -0.0000 19 H 0.8968 1.0000 0.1032 0.9722 0.9722 -0.0000 20 H 0.9177 1.0000 0.0823 0.9854 0.9854 0.0000 21 C 6.2072 6.0000 -0.2072 3.7238 3.7238 -0.0000 22 C 6.0084 6.0000 -0.0084 3.7259 3.7259 -0.0000 23 C 6.1712 6.0000 -0.1712 3.8723 3.8723 -0.0000 24 C 5.7937 6.0000 0.2063 3.7740 3.7740 -0.0000 25 C 6.2017 6.0000 -0.2017 3.8407 3.8407 -0.0000 26 C 6.0194 6.0000 -0.0194 3.8200 3.8200 0.0000 27 C 5.8632 6.0000 0.1368 4.0285 4.0285 0.0000 28 N 7.1040 7.0000 -0.1040 3.1470 3.1470 0.0000 29 C 5.8665 6.0000 0.1335 4.0164 4.0164 -0.0000 30 N 7.1086 7.0000 -0.1086 3.1602 3.1602 -0.0000 31 C 5.8390 6.0000 0.1610 3.9687 3.9687 0.0000 32 N 7.1685 7.0000 -0.1685 3.1341 3.1341 -0.0000 33 C 5.9567 6.0000 0.0433 4.0006 4.0006 -0.0000 34 O 8.3163 8.0000 -0.3163 2.1965 2.1965 -0.0000 35 C 5.3603 6.0000 0.6397 4.0555 4.0555 -0.0000 36 N 7.0785 7.0000 -0.0785 3.1256 3.1256 -0.0000 37 H 0.8993 1.0000 0.1007 0.9839 0.9839 -0.0000 38 H 0.7364 1.0000 0.2636 0.9795 0.9795 -0.0000 39 O 8.3303 8.0000 -0.3303 2.1705 2.1705 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.5252 B( 0-C , 5-C ) : 1.2616 B( 0-C , 10-H ) : 0.9660 B( 1-C , 2-C ) : 1.2267 B( 1-C , 11-C ) : 0.9637 B( 2-C , 3-C ) : 1.6090 B( 2-C , 15-H ) : 0.9670 B( 3-C , 4-C ) : 1.2808 B( 3-C , 16-H ) : 0.9690 B( 4-C , 5-C ) : 1.2909 B( 4-C , 9-C ) : 1.2662 B( 5-C , 6-C ) : 1.2640 B( 6-C , 7-C ) : 1.5940 B( 6-C , 20-H ) : 0.9737 B( 7-C , 8-C ) : 1.2883 B( 7-C , 19-H ) : 0.9656 B( 8-C , 9-C ) : 1.5906 B( 8-C , 18-H ) : 0.9667 B( 9-C , 17-H ) : 0.9754 B( 11-C , 12-O ) : 2.0113 B( 11-C , 13-O ) : 1.1268 B( 13-O , 14-H ) : 0.9193 B( 21-C , 22-C ) : 1.3301 B( 21-C , 26-C ) : 1.3566 B( 21-C , 35-C ) : 0.9697 B( 22-C , 23-C ) : 1.3464 B( 22-C , 33-C ) : 1.0374 B( 23-C , 24-C ) : 1.4139 B( 23-C , 31-C ) : 1.0559 B( 24-C , 25-C ) : 1.3933 B( 24-C , 37-H ) : 0.9730 B( 25-C , 26-C ) : 1.3465 B( 25-C , 29-C ) : 1.0478 B( 26-C , 27-C ) : 1.0675 B( 27-C , 28-N ) : 3.0377 B( 29-C , 30-N ) : 3.0698 B( 31-C , 32-N ) : 3.0104 B( 33-C , 36-N ) : 3.0281 B( 34-O , 35-C ) : 2.0067 B( 35-C , 39-O ) : 1.1303 B( 38-H , 39-O ) : 0.9085 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 30 sec Total time .... 30.455 sec Sum of individual times .... 28.340 sec ( 93.1%) SCF preparation .... 0.451 sec ( 1.5%) Fock matrix formation .... 26.544 sec ( 87.2%) Startup .... 0.020 sec ( 0.1% of F) Split-RI-J .... 2.647 sec ( 10.0% of F) Chain of spheres X .... 23.540 sec ( 88.7% of F) XC integration .... 1.689 sec ( 6.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.489 sec ( 28.9% of XC) Density eval. .... 0.384 sec ( 22.7% of XC) XC-Functional eval. .... 0.087 sec ( 5.2% of XC) XC-Potential eval. .... 0.316 sec ( 18.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.080 sec ( 0.3%) Total Energy calculation .... 0.044 sec ( 0.1%) Population analysis .... 0.569 sec ( 1.9%) Orbital Transformation .... 0.197 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.071 sec ( 0.2%) SOSCF solution .... 0.383 sec ( 1.3%) Finished LeanSCF after 31.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 65.4 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 40 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.6147, 0.9631, 0.2441) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (40 nuclei) ----------------------- MaxCore ... 4096 MB Number of batches ... 1 BATCH 0: Atoms 0 - 39 (120 perturbations) => H(core) and overlap derivative integrals ... done ( 0.6 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 35.2 sec) => RI-J response operators ... done ( 3.3 sec) => Chain of spheres derivative integrals ... done ( 16.2 sec) => Chain of spheres response operator ... done ( 53.1 sec) => XC derivative integrals ... done ( 51.4 sec) => XC response operators ... done ( 20.1 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 181.2 sec geometrical perturbations done (181.2 sec) Property integrals calculated in 181.3 sec Maximum memory used throughout the entire PROPINT-calculation: 1256.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The wB97X-V (D4 replacing VV10) functional using revised D4 parameters is recognized --- see doi.org/10.1063/5.0133026 --- Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.111071751 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1364.424464852374 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.614739 0.963061 0.244088 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 120 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 120 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (naphthalene-12COOH_TCNB-15COOH.grid_cpscf.tmp) Recalculating density on grid ... (naphthalene-12COOH_TCNB-15COOH.grho_cpscf0.tmp) done Calculating the xc-kernel ... (naphthalene-12COOH_TCNB-15COOH.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 470 Dimension of the CPSCF-problem ... 37269 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 3.0e-05 Number of perturbations ... 120 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 4.8408e-01 ( 30.6 sec 0/120 done) ITERATION 1: ||err||_max = 1.0008e-01 ( 28.8 sec 0/120 done) ITERATION 2: ||err||_max = 6.6123e-02 ( 28.9 sec 0/120 done) ITERATION 3: ||err||_max = 2.2403e-02 ( 28.9 sec 0/120 done) ITERATION 4: ||err||_max = 9.6604e-03 ( 28.8 sec 0/120 done) ITERATION 5: ||err||_max = 3.7755e-03 ( 29.1 sec 0/120 done) ITERATION 6: ||err||_max = 1.9352e-03 ( 29.0 sec 0/120 done) ITERATION 7: ||err||_max = 6.8621e-04 ( 28.6 sec 3/120 done) ITERATION 8: ||err||_max = 3.1609e-04 ( 28.4 sec 17/120 done) ITERATION 9: ||err||_max = 1.1163e-04 ( 25.1 sec 54/120 done) ITERATION 10: ||err||_max = 5.3270e-05 ( 15.6 sec 95/120 done) ITERATION 11: ||err||_max = 2.0285e-05 ( 7.8 sec 120/120 done) CP-SCF equations solved in 309.8 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1352.5 MB ************************************************************ * Program running with 32 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... naphthalene-12COOH_TCNB-15COOH.gbw Number of atoms ... 40 Number of basis functions ... 470 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.614739 0.963061 0.244088 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -1364.3133931011191180 Eh Basis : AO X Y Z Electronic contribution: -0.985269728 2.483888455 -10.632821370 Nuclear contribution : 1.114584017 -4.613127696 10.788803847 ----------------------------------------- Total Dipole Moment : 0.129314289 -2.129239241 0.155982477 ----------------------------------------- Magnitude (a.u.) : 2.138857747 Magnitude (Debye) : 5.436544344 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.008821 0.005248 0.004914 Rotational constants in MHz : 264.449583 157.344527 147.309033 Dipole components along the rotational axes: x,y,z [a.u.] : -0.600293 -2.028026 -0.318543 x,y,z [Debye]: -1.525823 -5.154833 -0.809672 Dipole moment calculation done in 0.2 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 6.2 sec) => RI-J Hessian ... done ( 34.6 sec) => COSX Hessian ... done (185.3 sec) => XC-Hessian ... done ( 14.0 sec) => Van der Waals-Hessian ... done ( 0.4 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- 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: 22.21 cm**-1 7: 32.34 cm**-1 8: 48.87 cm**-1 9: 57.96 cm**-1 10: 63.50 cm**-1 11: 72.93 cm**-1 12: 78.26 cm**-1 13: 92.30 cm**-1 14: 106.42 cm**-1 15: 117.49 cm**-1 16: 123.08 cm**-1 17: 124.80 cm**-1 18: 131.67 cm**-1 19: 139.83 cm**-1 20: 148.92 cm**-1 21: 167.27 cm**-1 22: 168.11 cm**-1 23: 202.45 cm**-1 24: 214.41 cm**-1 25: 228.16 cm**-1 26: 246.71 cm**-1 27: 254.68 cm**-1 28: 328.39 cm**-1 29: 329.05 cm**-1 30: 353.17 cm**-1 31: 362.51 cm**-1 32: 365.21 cm**-1 33: 366.96 cm**-1 34: 407.71 cm**-1 35: 412.80 cm**-1 36: 428.41 cm**-1 37: 454.72 cm**-1 38: 473.25 cm**-1 39: 483.23 cm**-1 40: 497.22 cm**-1 41: 505.61 cm**-1 42: 519.65 cm**-1 43: 522.63 cm**-1 44: 531.60 cm**-1 45: 538.44 cm**-1 46: 552.56 cm**-1 47: 574.45 cm**-1 48: 590.08 cm**-1 49: 594.28 cm**-1 50: 643.16 cm**-1 51: 648.06 cm**-1 52: 655.83 cm**-1 53: 716.21 cm**-1 54: 719.94 cm**-1 55: 726.03 cm**-1 56: 745.20 cm**-1 57: 748.67 cm**-1 58: 761.63 cm**-1 59: 791.62 cm**-1 60: 797.51 cm**-1 61: 810.15 cm**-1 62: 815.54 cm**-1 63: 866.56 cm**-1 64: 868.55 cm**-1 65: 894.51 cm**-1 66: 907.37 cm**-1 67: 933.42 cm**-1 68: 956.12 cm**-1 69: 963.71 cm**-1 70: 975.68 cm**-1 71: 1008.83 cm**-1 72: 1019.63 cm**-1 73: 1034.04 cm**-1 74: 1053.85 cm**-1 75: 1073.76 cm**-1 76: 1130.36 cm**-1 77: 1161.90 cm**-1 78: 1174.77 cm**-1 79: 1185.89 cm**-1 80: 1192.96 cm**-1 81: 1207.02 cm**-1 82: 1233.66 cm**-1 83: 1241.57 cm**-1 84: 1246.08 cm**-1 85: 1272.59 cm**-1 86: 1292.30 cm**-1 87: 1293.93 cm**-1 88: 1315.84 cm**-1 89: 1352.28 cm**-1 90: 1374.18 cm**-1 91: 1398.77 cm**-1 92: 1420.45 cm**-1 93: 1443.00 cm**-1 94: 1470.13 cm**-1 95: 1490.87 cm**-1 96: 1519.31 cm**-1 97: 1525.24 cm**-1 98: 1580.36 cm**-1 99: 1644.98 cm**-1 100: 1667.83 cm**-1 101: 1690.05 cm**-1 102: 1694.40 cm**-1 103: 1734.03 cm**-1 104: 1881.40 cm**-1 105: 1899.13 cm**-1 106: 2412.71 cm**-1 107: 2418.68 cm**-1 108: 2420.95 cm**-1 109: 2423.33 cm**-1 110: 3209.66 cm**-1 111: 3214.53 cm**-1 112: 3217.58 cm**-1 113: 3222.11 cm**-1 114: 3234.37 cm**-1 115: 3238.58 cm**-1 116: 3250.13 cm**-1 117: 3265.41 cm**-1 118: 3777.18 cm**-1 119: 3806.37 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 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 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-0.000038 -0.000026 -0.000040 0.000007 -0.000001 91 -0.000007 0.000044 0.000024 -0.000041 -0.000009 0.000002 92 -0.000000 -0.000024 -0.000007 -0.000001 0.000007 -0.000005 93 0.000187 0.000000 0.000015 -0.000404 -0.000418 -0.000031 94 0.000025 0.000003 0.000002 0.000338 0.000013 0.000025 95 0.000029 -0.000001 -0.000006 0.000031 0.000160 0.000017 96 -0.000123 0.000001 -0.000010 0.000001 0.000121 0.000033 97 -0.000039 0.000000 -0.000000 -0.000058 -0.000042 -0.000010 98 0.000092 0.000002 0.000008 0.000003 -0.000322 -0.000015 99 -0.000002 0.000012 -0.000005 -0.000041 -0.000010 -0.000264 100 -0.000001 -0.000015 0.000007 0.000058 -0.000026 0.000481 101 0.000009 -0.000002 -0.000002 0.000011 -0.000016 0.000212 102 0.000003 -0.000006 -0.000026 -0.000022 -0.000023 -0.001057 103 -0.000005 0.000016 -0.000002 -0.000019 0.000038 0.000001 104 -0.000006 0.000021 0.000005 -0.000004 0.000033 0.000864 105 -0.000008 0.000010 0.000048 0.000028 0.000053 0.001295 106 0.000025 -0.000089 0.000022 0.000080 -0.000115 0.001302 107 0.000021 -0.000102 0.000003 0.000024 -0.000086 -0.000568 108 -0.000001 -0.000005 0.000002 0.000026 -0.000004 0.000384 109 -0.000003 0.000012 -0.000005 -0.000022 0.000011 -0.000275 110 -0.000008 0.000003 0.000003 -0.000000 0.000036 -0.000095 111 0.003344 -0.000768 -0.000225 -0.357205 -0.000255 0.000008 112 0.008364 -0.002147 -0.000601 -0.929378 0.000211 -0.000224 113 -0.000089 0.000006 -0.000014 -0.021323 -0.000037 0.000062 114 0.000275 -0.000138 -0.000276 0.000114 -0.020439 -0.805208 115 0.000137 0.000338 -0.000331 0.000179 -0.008317 -0.319329 116 -0.000018 -0.000497 0.000297 -0.000188 0.012121 0.494993 117 -0.000016 0.000001 0.000008 -0.000010 0.001284 0.050801 118 -0.000020 -0.000000 0.000030 -0.000025 0.000539 0.018700 119 0.000000 0.000105 -0.000051 0.000006 -0.000767 -0.031917 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 22.21 0.000410 2.07 0.005756 ( 0.005781 0.063752 -0.040717) 7: 32.34 0.000189 0.95 0.001823 (-0.000352 0.021955 -0.036612) 8: 48.87 0.000312 1.58 0.001995 ( 0.040456 -0.018458 0.004151) 9: 57.96 0.000417 2.11 0.002247 ( 0.040823 -0.013917 0.019678) 10: 63.50 0.001281 6.47 0.006294 ( 0.010468 -0.020550 0.075911) 11: 72.93 0.000201 1.02 0.000860 ( 0.000226 0.020323 -0.021135) 12: 78.26 0.000871 4.40 0.003474 (-0.006708 0.033939 -0.047722) 13: 92.30 0.000418 2.11 0.001413 ( 0.022300 0.014187 0.026725) 14: 106.42 0.000732 3.70 0.002147 (-0.009515 0.007162 0.044782) 15: 117.49 0.000789 3.99 0.002095 (-0.001192 -0.017589 0.042234) 16: 123.08 0.000507 2.56 0.001285 (-0.026989 -0.023372 -0.003227) 17: 124.80 0.001160 5.86 0.002900 ( 0.008779 -0.036987 -0.038141) 18: 131.67 0.001046 5.29 0.002479 (-0.022946 0.004090 -0.043999) 19: 139.83 0.002233 11.28 0.004983 (-0.012614 0.004442 0.069309) 20: 148.92 0.001994 10.08 0.004179 (-0.025455 -0.040945 -0.043063) 21: 167.27 0.000550 2.78 0.001027 (-0.025973 -0.017454 0.006879) 22: 168.11 0.000879 4.44 0.001631 ( 0.039036 -0.007913 -0.006692) 23: 202.45 0.000093 0.47 0.000144 ( 0.004700 0.006791 0.008706) 24: 214.41 0.000861 4.35 0.001253 ( 0.002030 0.002728 -0.035234) 25: 228.16 0.000127 0.64 0.000173 ( 0.009204 -0.000896 -0.009364) 26: 246.71 0.003377 17.07 0.004271 (-0.019752 0.046745 -0.041185) 27: 254.68 0.000664 3.36 0.000814 ( 0.014284 -0.007970 0.023371) 28: 328.39 0.000189 0.95 0.000180 (-0.000749 -0.006561 0.011659) 29: 329.05 0.001678 8.48 0.001592 ( 0.019130 -0.003751 0.034808) 30: 353.17 0.000030 0.15 0.000027 (-0.002125 0.003693 -0.002919) 31: 362.51 0.001320 6.67 0.001137 ( 0.024413 0.017822 -0.014931) 32: 365.21 0.000214 1.08 0.000183 (-0.011233 -0.004624 -0.005917) 33: 366.96 0.000704 3.56 0.000599 (-0.004141 0.020821 -0.012179) 34: 407.71 0.001036 5.24 0.000793 (-0.000184 0.018272 -0.021428) 35: 412.80 0.013759 69.53 0.010401 ( 0.055466 -0.042155 0.074482) 36: 428.41 0.002734 13.82 0.001991 (-0.017425 0.019494 -0.036163) 37: 454.72 0.002182 11.03 0.001498 ( 0.018033 0.014623 0.030964) 38: 473.25 0.003598 18.18 0.002373 (-0.014424 0.029269 -0.036163) 39: 483.23 0.001369 6.92 0.000884 ( 0.008009 -0.022714 0.017441) 40: 497.22 0.008180 41.34 0.005134 ( 0.008192 0.002583 0.071136) 41: 505.61 0.005178 26.17 0.003196 ( 0.012608 0.020485 -0.051160) 42: 519.65 0.008790 44.42 0.005279 ( 0.015975 0.038203 -0.059701) 43: 522.63 0.001086 5.49 0.000648 (-0.012207 -0.007139 0.021177) 44: 531.60 0.001995 10.08 0.001171 (-0.001206 -0.013811 0.031290) 45: 538.44 0.008231 41.60 0.004770 (-0.013179 -0.035008 0.058061) 46: 552.56 0.000991 5.01 0.000560 (-0.021152 -0.000564 0.010581) 47: 574.45 0.000321 1.62 0.000175 ( 0.011713 0.004202 0.004445) 48: 590.08 0.000571 2.88 0.000302 (-0.004891 -0.000866 -0.016645) 49: 594.28 0.000789 3.99 0.000415 ( 0.016258 -0.010553 -0.006232) 50: 643.16 0.000080 0.40 0.000039 ( 0.003586 0.003164 0.003971) 51: 648.06 0.000128 0.65 0.000062 ( 0.006208 0.004782 -0.000581) 52: 655.83 0.000735 3.71 0.000350 ( 0.011777 0.013080 -0.006310) 53: 716.21 0.002054 10.38 0.000895 ( 0.014779 0.021791 -0.014203) 54: 719.94 0.000233 1.18 0.000101 ( 0.001278 -0.005196 0.008509) 55: 726.03 0.000107 0.54 0.000046 (-0.005864 -0.002845 0.001851) 56: 745.20 0.002774 14.02 0.001162 (-0.014876 0.026964 0.014605) 57: 748.67 0.000104 0.52 0.000043 ( 0.005422 -0.002349 0.002889) 58: 761.63 0.000337 1.71 0.000138 ( 0.001746 -0.011513 0.001631) 59: 791.62 0.007349 37.14 0.002897 ( 0.013228 -0.011465 0.050900) 60: 797.51 0.000123 0.62 0.000048 ( 0.001182 0.000602 0.006798) 61: 810.15 0.010915 55.16 0.004204 ( 0.010119 -0.000648 0.064042) 62: 815.54 0.000899 4.54 0.000344 (-0.007025 -0.001668 -0.017087) 63: 866.56 0.005510 27.85 0.001984 (-0.004645 -0.001069 0.044290) 64: 868.55 0.000585 2.95 0.000210 (-0.013662 0.004035 -0.002668) 65: 894.51 0.000712 3.60 0.000248 ( 0.008297 0.003572 0.012919) 66: 907.37 0.001380 6.97 0.000474 ( 0.001053 0.009022 -0.019798) 67: 933.42 0.001523 7.70 0.000509 (-0.012465 0.004977 0.018139) 68: 956.12 0.002453 12.40 0.000801 (-0.003489 -0.004598 -0.027699) 69: 963.71 0.003336 16.86 0.001080 (-0.005083 0.007248 0.031652) 70: 975.68 0.001177 5.95 0.000377 ( 0.018399 -0.000816 -0.006110) 71: 1008.83 0.000077 0.39 0.000024 (-0.002819 0.000056 0.003978) 72: 1019.63 0.000969 4.90 0.000297 ( 0.004827 -0.000389 -0.016527) 73: 1034.04 0.000003 0.02 0.000001 (-0.000505 0.000617 0.000640) 74: 1053.85 0.000042 0.21 0.000013 (-0.003261 -0.001170 0.000764) 75: 1073.76 0.000142 0.72 0.000041 (-0.001441 -0.003535 -0.005179) 76: 1130.36 0.000819 4.14 0.000226 ( 0.006581 0.011124 0.007684) 77: 1161.90 0.000267 1.35 0.000072 ( 0.006073 0.005347 0.002502) 78: 1174.77 0.001183 5.98 0.000314 (-0.010378 0.014367 -0.000121) 79: 1185.89 0.000227 1.14 0.000060 (-0.001311 -0.007599 0.000374) 80: 1192.96 0.000259 1.31 0.000068 (-0.006837 -0.003360 -0.003115) 81: 1207.02 0.001236 6.25 0.000320 ( 0.000630 -0.016501 -0.006857) 82: 1233.66 0.004833 24.42 0.001223 (-0.034113 0.000269 -0.007662) 83: 1241.57 0.001879 9.49 0.000472 (-0.006602 0.017716 0.010711) 84: 1246.08 0.007364 37.21 0.001844 ( 0.012347 -0.031758 -0.026136) 85: 1272.59 0.007302 36.90 0.001791 ( 0.039846 0.005172 0.013275) 86: 1292.30 0.000501 2.53 0.000121 ( 0.009848 -0.002014 0.004460) 87: 1293.93 0.003436 17.36 0.000829 (-0.014405 -0.023470 -0.008383) 88: 1315.84 0.015241 77.02 0.003614 ( 0.011500 -0.048725 -0.033287) 89: 1352.28 0.080452 406.57 0.018566 (-0.132908 -0.008198 -0.028882) 90: 1374.18 0.036105 182.46 0.008199 (-0.005352 0.082083 0.037855) 91: 1398.77 0.005859 29.61 0.001307 (-0.023340 -0.025460 -0.010679) 92: 1420.45 0.003813 19.27 0.000838 ( 0.027199 -0.001834 0.009721) 93: 1443.00 0.001794 9.07 0.000388 (-0.016238 0.004387 -0.010249) 94: 1470.13 0.002069 10.46 0.000439 (-0.005877 0.017054 0.010670) 95: 1490.87 0.000325 1.64 0.000068 (-0.006415 0.004964 0.001508) 96: 1519.31 0.005081 25.68 0.001044 (-0.024081 0.020757 0.005742) 97: 1525.24 0.005243 26.49 0.001073 (-0.031747 0.003456 -0.007269) 98: 1580.36 0.000998 5.04 0.000197 ( 0.013429 -0.003782 -0.001574) 99: 1644.98 0.000509 2.57 0.000097 (-0.004247 -0.007860 -0.004084) 100: 1667.83 0.000484 2.45 0.000091 ( 0.004040 -0.004807 0.007150) 101: 1690.05 0.000140 0.71 0.000026 ( 0.004313 -0.001816 0.002009) 102: 1694.40 0.001810 9.15 0.000333 ( 0.015563 0.009535 0.000434) 103: 1734.03 0.001739 8.79 0.000313 (-0.015637 0.007767 0.002833) 104: 1881.40 0.061810 312.36 0.010252 (-0.029908 0.083282 0.049212) 105: 1899.13 0.056010 283.05 0.009204 ( 0.068776 0.030560 -0.059493) 106: 2412.71 0.000190 0.96 0.000025 ( 0.002472 -0.003821 0.001957) 107: 2418.68 0.002485 12.56 0.000321 ( 0.017282 0.004631 -0.000686) 108: 2420.95 0.000102 0.51 0.000013 (-0.000521 -0.003459 -0.000942) 109: 2423.33 0.000123 0.62 0.000016 ( 0.001818 -0.003169 -0.001567) 110: 3209.66 0.000329 1.66 0.000032 (-0.003440 0.001003 0.004374) 111: 3214.53 0.000137 0.69 0.000013 ( 0.000188 -0.003640 -0.000024) 112: 3217.58 0.000254 1.29 0.000025 ( 0.000704 -0.004910 0.000268) 113: 3222.11 0.000020 0.10 0.000002 ( 0.001216 -0.000360 -0.000575) 114: 3234.37 0.000164 0.83 0.000016 ( 0.001797 0.003524 0.000422) 115: 3238.58 0.000284 1.44 0.000027 (-0.000124 -0.005230 -0.000054) 116: 3250.13 0.000030 0.15 0.000003 ( 0.001671 -0.000262 0.000234) 117: 3265.41 0.001166 5.89 0.000111 (-0.003440 -0.009898 -0.001283) 118: 3777.18 0.030939 156.35 0.002556 ( 0.011113 -0.029169 -0.039772) 119: 3806.37 0.020013 101.14 0.001641 (-0.029507 -0.010016 0.025881) * 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 6 The total number of vibrations considered is 114 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 394.35 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. 22.21 E(vib) ... 0.56 freq. 32.34 E(vib) ... 0.55 freq. 48.87 E(vib) ... 0.53 freq. 57.96 E(vib) ... 0.51 freq. 63.50 E(vib) ... 0.51 freq. 72.93 E(vib) ... 0.49 freq. 78.26 E(vib) ... 0.49 freq. 92.30 E(vib) ... 0.47 freq. 106.42 E(vib) ... 0.45 freq. 117.49 E(vib) ... 0.44 freq. 123.08 E(vib) ... 0.43 freq. 124.80 E(vib) ... 0.43 freq. 131.67 E(vib) ... 0.42 freq. 139.83 E(vib) ... 0.41 freq. 148.92 E(vib) ... 0.40 freq. 167.27 E(vib) ... 0.39 freq. 168.11 E(vib) ... 0.38 freq. 202.45 E(vib) ... 0.35 freq. 214.41 E(vib) ... 0.34 freq. 228.16 E(vib) ... 0.33 freq. 246.71 E(vib) ... 0.31 freq. 254.68 E(vib) ... 0.30 freq. 328.39 E(vib) ... 0.24 freq. 329.05 E(vib) ... 0.24 freq. 353.17 E(vib) ... 0.22 freq. 362.51 E(vib) ... 0.22 freq. 365.21 E(vib) ... 0.22 freq. 366.96 E(vib) ... 0.22 freq. 407.71 E(vib) ... 0.19 freq. 412.80 E(vib) ... 0.19 freq. 428.41 E(vib) ... 0.18 freq. 454.72 E(vib) ... 0.16 freq. 473.25 E(vib) ... 0.15 freq. 483.23 E(vib) ... 0.15 freq. 497.22 E(vib) ... 0.14 freq. 505.61 E(vib) ... 0.14 freq. 519.65 E(vib) ... 0.13 freq. 522.63 E(vib) ... 0.13 freq. 531.60 E(vib) ... 0.13 freq. 538.44 E(vib) ... 0.12 freq. 552.56 E(vib) ... 0.12 freq. 574.45 E(vib) ... 0.11 freq. 590.08 E(vib) ... 0.10 freq. 594.28 E(vib) ... 0.10 freq. 643.16 E(vib) ... 0.09 freq. 648.06 E(vib) ... 0.08 freq. 655.83 E(vib) ... 0.08 freq. 716.21 E(vib) ... 0.07 freq. 719.94 E(vib) ... 0.07 freq. 726.03 E(vib) ... 0.06 freq. 745.20 E(vib) ... 0.06 freq. 748.67 E(vib) ... 0.06 freq. 761.63 E(vib) ... 0.06 freq. 791.62 E(vib) ... 0.05 freq. 797.51 E(vib) ... 0.05 freq. 810.15 E(vib) ... 0.05 freq. 815.54 E(vib) ... 0.05 freq. 866.56 E(vib) ... 0.04 freq. 868.55 E(vib) ... 0.04 freq. 894.51 E(vib) ... 0.03 freq. 907.37 E(vib) ... 0.03 freq. 933.42 E(vib) ... 0.03 freq. 956.12 E(vib) ... 0.03 freq. 963.71 E(vib) ... 0.03 freq. 975.68 E(vib) ... 0.03 freq. 1008.83 E(vib) ... 0.02 freq. 1019.63 E(vib) ... 0.02 freq. 1034.04 E(vib) ... 0.02 freq. 1053.85 E(vib) ... 0.02 freq. 1073.76 E(vib) ... 0.02 freq. 1130.36 E(vib) ... 0.01 freq. 1161.90 E(vib) ... 0.01 freq. 1174.77 E(vib) ... 0.01 freq. 1185.89 E(vib) ... 0.01 freq. 1192.96 E(vib) ... 0.01 freq. 1207.02 E(vib) ... 0.01 freq. 1233.66 E(vib) ... 0.01 freq. 1241.57 E(vib) ... 0.01 freq. 1246.08 E(vib) ... 0.01 freq. 1272.59 E(vib) ... 0.01 freq. 1292.30 E(vib) ... 0.01 freq. 1293.93 E(vib) ... 0.01 freq. 1315.84 E(vib) ... 0.01 freq. 1352.28 E(vib) ... 0.01 freq. 1374.18 E(vib) ... 0.01 freq. 1398.77 E(vib) ... 0.00 freq. 1420.45 E(vib) ... 0.00 freq. 1443.00 E(vib) ... 0.00 freq. 1470.13 E(vib) ... 0.00 freq. 1490.87 E(vib) ... 0.00 freq. 1519.31 E(vib) ... 0.00 freq. 1525.24 E(vib) ... 0.00 freq. 1580.36 E(vib) ... 0.00 freq. 1644.98 E(vib) ... 0.00 freq. 1667.83 E(vib) ... 0.00 freq. 1690.05 E(vib) ... 0.00 freq. 1694.40 E(vib) ... 0.00 freq. 1734.03 E(vib) ... 0.00 freq. 1881.40 E(vib) ... 0.00 freq. 1899.13 E(vib) ... 0.00 freq. 2412.71 E(vib) ... 0.00 freq. 2418.68 E(vib) ... 0.00 freq. 2420.95 E(vib) ... 0.00 freq. 2423.33 E(vib) ... 0.00 freq. 3209.66 E(vib) ... 0.00 freq. 3214.53 E(vib) ... 0.00 freq. 3217.58 E(vib) ... 0.00 freq. 3222.11 E(vib) ... 0.00 freq. 3234.37 E(vib) ... 0.00 freq. 3238.58 E(vib) ... 0.00 freq. 3250.13 E(vib) ... 0.00 freq. 3265.41 E(vib) ... 0.00 freq. 3777.18 E(vib) ... 0.00 freq. 3806.37 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 ... -1364.42446485 Eh Zero point energy ... 0.27569641 Eh 173.00 kcal/mol Thermal vibrational correction ... 0.02302932 Eh 14.45 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 -1364.12290658 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02586187 Eh 16.23 kcal/mol Non-thermal (ZPE) correction 0.27569641 Eh 173.00 kcal/mol ----------------------------------------------------------------------- Total correction 0.30155828 Eh 189.23 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -1364.12290658 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1364.12196237 Eh 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: 0.008821 0.005248 0.004914 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 ... 0.04116625 Eh 25.83 kcal/mol Rotational entropy ... 0.01673198 Eh 10.50 kcal/mol Translational entropy ... 0.02081445 Eh 13.06 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07871268 Eh 49.39 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)= 0.01673198 Eh 10.50 kcal/mol| | sn= 2 | S(rot)= 0.01607752 Eh 10.09 kcal/mol| | sn= 3 | S(rot)= 0.01569469 Eh 9.85 kcal/mol| | sn= 4 | S(rot)= 0.01542307 Eh 9.68 kcal/mol| | sn= 5 | S(rot)= 0.01521238 Eh 9.55 kcal/mol| | sn= 6 | S(rot)= 0.01504024 Eh 9.44 kcal/mol| | sn= 7 | S(rot)= 0.01489469 Eh 9.35 kcal/mol| | sn= 8 | S(rot)= 0.01476861 Eh 9.27 kcal/mol| | sn= 9 | S(rot)= 0.01465740 Eh 9.20 kcal/mol| | sn=10 | S(rot)= 0.01455792 Eh 9.14 kcal/mol| | sn=11 | S(rot)= 0.01446793 Eh 9.08 kcal/mol| | sn=12 | S(rot)= 0.01438578 Eh 9.03 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01034481 Eh 6.49 kcal/mol| | Cinfv | S(rot)= 0.01099927 Eh 6.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -1364.12196237 Eh Total entropy correction ... -0.07871268 Eh -49.39 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -1364.20067504 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.22378981 Eh 140.43 kcal/mol Maximum memory used throughout the entire PROP-calculation: 290.2 MB -------------------------------- 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 naphthalene-12COOH_TCNB-15COOH.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Mueller, M.; Hansen, A.; Grimme, S. wB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-zeta basis set J. Chem. Phys. 2023 158 , 014103 doi.org/10.1063/5.0133026 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.7019 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. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys. 2009 356(1-3), 98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Bykov, D.; Petrenko, T.; Izsak, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys. 2015 113 , 1961-1977 doi.org/10.1080/00268976.2015.1025114 4. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 5. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 6. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 7. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An improved chain of spheres for exchange algorithm J. Chem. Phys. 2021 155(10), 104109 doi.org/10.1063/5.0058766 8. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 9. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B 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. Izsak, R.; Neese, F. An overlap fitted chain of spheres exchange method J. Chem. Phys. 2011 135 , 144105 doi.org/10.1063/1.3646921 2. Izsak, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys. 2012 110 , 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 4. Izsak, R.; Neese, F.; Klopper, W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys. 2013 139 , doi.org/10.1063/1.4819264 5. 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 6. 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 7. 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 ... 2734.125 sec (= 45.569 min) Startup calculation ... 111.687 sec (= 1.861 min) 4.1 % SCF iterations ... 1345.422 sec (= 22.424 min) 49.2 % Property integrals ... 196.887 sec (= 3.281 min) 7.2 % SCF Response ... 310.703 sec (= 5.178 min) 11.4 % Property calculations ... 242.454 sec (= 4.041 min) 8.9 % SCF Gradient evaluation ... 525.876 sec (= 8.765 min) 19.2 % Geometry relaxation ... 1.097 sec (= 0.018 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 10 minutes 8 seconds 991 msec Attempting to clean /scratch/jearias... save is False. TIME: Mon 23 Feb 2026 01:12:17 PM PST Total of 4209 seconds elapsed for this process.