***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Fri Apr 17 11:21:08 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 29205 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ 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 = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> * xyzfile 0 1 orca.xyz | 3> | 4> ****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 .... 72 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 ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 119 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,N 0) 1.4456 0.456164 2. B(N 2,C 1) 1.4427 0.461082 3. B(C 3,N 0) 1.4419 0.462485 4. B(C 4,C 3) 1.4528 0.496113 5. B(C 5,C 4) 1.4001 0.601949 6. B(C 5,N 2) 1.4137 0.513013 7. B(N 6,C 4) 1.4115 0.517159 8. B(C 7,N 6) 1.3881 0.563496 9. B(N 8,C 7) 1.3588 0.627452 10. B(N 8,C 5) 1.3914 0.556732 11. B(C 9,N 2) 1.4768 0.406793 12. B(O 10,C 1) 1.2235 1.031616 13. B(O 11,C 3) 1.2221 1.036862 14. B(C 12,N 6) 1.4618 0.429835 15. B(C 13,N 0) 1.4826 0.398263 16. B(H 14,C 7) 1.0944 0.354323 17. B(H 15,C 9) 1.0986 0.348919 18. B(H 16,C 9) 1.0979 0.349765 19. B(H 17,C 9) 1.0993 0.347999 20. B(H 18,C 12) 1.0997 0.347512 21. B(H 19,C 12) 1.0996 0.347559 22. B(H 20,C 12) 1.0980 0.349623 23. B(H 21,C 13) 1.0988 0.348652 24. B(H 22,C 13) 1.0987 0.348763 25. B(H 23,C 13) 1.0985 0.349069 26. A(C 3,N 0,C 13) 119.0795 0.376347 27. A(C 1,N 0,C 13) 117.5597 0.375454 28. A(C 1,N 0,C 3) 121.8642 0.385312 29. A(N 0,C 1,N 2) 120.0932 0.385109 30. A(N 0,C 1,O 10) 120.0642 0.444312 31. A(N 2,C 1,O 10) 119.6768 0.445176 32. A(C 1,N 2,C 9) 119.2941 0.377530 33. A(C 1,N 2,C 5) 115.4596 0.393086 34. A(C 5,N 2,C 9) 119.4465 0.384585 35. A(N 0,C 3,C 4) 113.8560 0.393502 36. A(N 0,C 3,O 11) 119.9556 0.445830 37. A(C 4,C 3,O 11) 126.1818 0.454552 38. A(C 3,C 4,N 6) 131.2808 0.401301 39. A(C 3,C 4,C 5) 123.2739 0.414901 40. A(C 5,C 4,N 6) 105.4453 0.415273 41. A(N 2,C 5,C 4) 122.5591 0.414679 42. A(C 4,C 5,N 8) 109.5687 0.420764 43. A(N 2,C 5,N 8) 127.7964 0.406341 44. A(C 7,N 6,C 12) 125.7147 0.394720 45. A(C 4,N 6,C 12) 126.1349 0.388840 46. A(C 4,N 6,C 7) 108.1341 0.407790 47. A(N 8,C 7,H 14) 124.0932 0.350487 48. A(N 6,C 7,H 14) 126.4579 0.344201 49. A(N 6,C 7,N 8) 109.4483 0.422048 50. A(C 5,N 8,C 7) 107.4023 0.421139 51. A(H 15,C 9,H 17) 108.3496 0.287859 52. A(N 2,C 9,H 17) 112.1626 0.325092 53. A(H 15,C 9,H 16) 108.4702 0.288087 54. A(N 2,C 9,H 16) 109.7403 0.325363 55. A(H 16,C 9,H 17) 108.6322 0.287968 56. A(N 2,C 9,H 15) 109.4054 0.325233 57. A(H 19,C 12,H 20) 108.5587 0.287893 58. A(H 18,C 12,H 20) 108.7962 0.287887 59. A(N 6,C 12,H 20) 110.2591 0.328307 60. A(H 18,C 12,H 19) 107.7802 0.287620 61. A(N 6,C 12,H 19) 110.7596 0.327987 62. A(N 6,C 12,H 18) 110.6118 0.327979 63. A(H 21,C 13,H 23) 108.0237 0.287963 64. A(N 0,C 13,H 23) 110.1960 0.324126 65. A(H 21,C 13,H 22) 108.5054 0.287923 66. A(N 0,C 13,H 22) 111.1524 0.324079 67. A(H 22,C 13,H 23) 108.6108 0.287977 68. A(N 0,C 13,H 21) 110.2699 0.324062 69. D(N 2,C 1,N 0,C 13) -174.9850 0.016390 70. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 71. D(O 10,C 1,N 0,C 13) 0.3199 0.016390 72. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 73. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 74. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 75. D(C 9,N 2,C 1,N 0) -172.5657 0.016749 76. D(C 9,N 2,C 1,O 10) 12.1112 0.016749 77. D(O 11,C 3,N 0,C 13) 5.8477 0.016852 78. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 79. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 80. D(C 4,C 3,N 0,C 13) -175.0314 0.016852 81. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 82. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 83. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 84. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 85. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 86. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 87. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 88. D(N 8,C 5,N 2,C 9) -18.4552 0.020844 89. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 90. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 91. D(C 4,C 5,N 2,C 9) 165.0503 0.020844 92. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 93. D(C 12,N 6,C 4,C 5) 178.9731 0.021195 94. D(C 12,N 6,C 4,C 3) -0.9432 0.021195 95. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 96. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 97. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 98. D(N 8,C 7,N 6,C 12) -178.9242 0.025377 99. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 100. D(H 14,C 7,N 6,C 12) 1.3589 0.025377 101. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 102. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 103. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 104. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 105. D(H 17,C 9,N 2,C 1) 69.6344 0.014120 106. D(H 16,C 9,N 2,C 5) 38.5004 0.014120 107. D(H 16,C 9,N 2,C 1) -169.5226 0.014120 108. D(H 15,C 9,N 2,C 5) 157.3997 0.014120 109. D(H 15,C 9,N 2,C 1) -50.6232 0.014120 110. D(H 20,C 12,N 6,C 4) 165.6268 0.015752 111. D(H 19,C 12,N 6,C 7) 104.1670 0.015752 112. D(H 19,C 12,N 6,C 4) -74.1924 0.015752 113. D(H 18,C 12,N 6,C 7) -136.3957 0.015752 114. D(H 18,C 12,N 6,C 4) 45.2449 0.015752 115. D(H 23,C 13,N 0,C 1) 159.0509 0.013545 116. D(H 22,C 13,N 0,C 3) 85.8242 0.013545 117. D(H 22,C 13,N 0,C 1) -80.4890 0.013545 118. D(H 21,C 13,N 0,C 3) -153.7990 0.013545 119. D(H 21,C 13,N 0,C 1) 39.8878 0.013545 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 119 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.580800 0.702700 -0.227900 C 1.706200 -0.737400 -0.212600 N 0.534000 -1.567100 -0.350300 C 0.323100 1.360000 0.027400 C -0.812300 0.455300 0.081700 C -0.696700 -0.932200 -0.066200 N -2.188600 0.699000 0.278300 C -2.851200 -0.520500 0.253200 N -1.953700 -1.518800 0.042600 C 0.656800 -3.027400 -0.167500 O 2.813600 -1.255800 -0.169300 O 0.284900 2.574400 0.159100 C -2.809600 2.003100 0.503200 C 2.830100 1.500400 -0.196800 H -3.927100 -0.678700 0.376200 H 1.482300 -3.404600 -0.786500 H -0.270800 -3.520400 -0.486800 H 0.856700 -3.299000 0.878800 H -2.412300 2.747800 -0.201700 H -2.604200 2.362100 1.522100 H -3.897300 1.934400 0.369500 H 3.595900 1.033300 -0.831400 H 3.224900 1.579100 0.825500 H 2.643100 2.513000 -0.579300 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669 1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756 2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971 3 C 6.0000 0 12.011 0.610571 2.570028 0.051778 4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391 5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100 6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911 7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479 8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502 9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 12 C 6.0000 0 12.011 -5.309375 3.785310 0.950910 13 C 6.0000 0 12.011 5.348114 2.835345 -0.371898 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270 16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919 17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 20 H 1.0000 0 1.008 -7.364830 3.655486 0.698254 21 H 1.0000 0 1.008 6.795266 1.952654 -1.571118 22 H 1.0000 0 1.008 6.094178 2.984067 1.559969 23 H 1.0000 0 1.008 4.994735 4.748882 -1.094718 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.445630402281 0.00000000 0.00000000 N 2 1 0 1.442711412584 120.09319559 0.00000000 C 1 2 3 1.441884416311 121.86418049 19.10701699 C 4 1 2 1.452777938984 113.85604766 350.66936348 C 5 4 1 1.400140714357 123.27386094 1.52279710 N 5 4 1 1.411468363089 131.28083079 181.42635102 C 7 5 4 1.388109873173 108.13414035 180.45832195 N 8 7 5 1.358845649807 109.44825229 359.68163997 C 3 2 1 1.476811352204 119.29410346 187.43429542 O 2 1 3 1.223498348998 120.06417376 175.30490446 O 4 1 2 1.222117625272 119.95556043 171.54853194 C 7 5 4 1.461813196000 126.13493083 359.05676594 C 1 2 3 1.482579842707 117.55972723 185.01498923 H 8 7 5 1.094402599595 126.45793862 179.96476547 H 10 3 2 1.098585950211 109.40538202 309.37676050 H 10 3 2 1.097926796285 109.74031442 190.47741752 H 10 3 2 1.099304443728 112.16255185 69.63441972 H 13 7 5 1.099686041559 110.61180407 45.24486107 H 13 7 5 1.099648748465 110.75964277 285.80755888 H 13 7 5 1.098037645074 110.25911030 165.62676229 H 14 1 2 1.098794434824 110.26987206 39.88780691 H 14 1 2 1.098707431485 111.15240057 279.51098611 H 14 1 2 1.098468939024 110.19604906 159.05085428 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.731845551182 0.00000000 0.00000000 N 2 1 0 2.726329460066 120.09319559 0.00000000 C 1 2 3 2.724766663596 121.86418049 19.10701699 C 4 1 2 2.745352438083 113.85604766 350.66936348 C 5 4 1 2.645882499088 123.27386094 1.52279710 N 5 4 1 2.667288652932 131.28083079 181.42635102 C 7 5 4 2.623147504089 108.13414035 180.45832195 N 8 7 5 2.567846136406 109.44825229 359.68163997 C 3 2 1 2.790769007132 119.29410346 187.43429542 O 2 1 3 2.312076804910 120.06417376 175.30490446 O 4 1 2 2.309467615202 119.95556043 171.54853194 C 7 5 4 2.762426599392 126.13493083 359.05676594 C 1 2 3 2.801669874388 117.55972723 185.01498923 H 8 7 5 2.068121193486 126.45793862 179.96476547 H 10 3 2 2.076026580472 109.40538202 309.37676050 H 10 3 2 2.074780960072 109.74031442 190.47741752 H 10 3 2 2.077384336448 112.16255185 69.63441972 H 13 7 5 2.078105451843 110.61180407 45.24486107 H 13 7 5 2.078034978108 110.75964277 285.80755888 H 13 7 5 2.074990433926 110.25911030 165.62676229 H 14 1 2 2.076420559294 110.26987206 39.88780691 H 14 1 2 2.076256146810 111.15240057 279.51098611 H 14 1 2 2.075805461374 110.19604906 159.05085428 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 ------------------------------------------------------------------------------ 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5592 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14033 la=0 lb=0: 1680 shell pairs la=1 lb=0: 2032 shell pairs la=1 lb=1: 641 shell pairs la=2 lb=0: 712 shell pairs la=2 lb=1: 441 shell pairs la=2 lb=2: 86 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 10.50 MB left = 4085.50 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 912.858679969835 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.589e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.010 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-11 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 ... 116283 Total number of batches ... 1829 Average number of points per batch ... 63 Average number of grid points per atom ... 4845 Grids setup in 1.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.3 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 796 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 102 Basis Dimension Dim .... 246 Nuclear Repulsion ENuc .... 912.8586799698 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) .... 1.000e-05 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 .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ 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 ( 0.4 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 101.997012674 EX = -86.287713196 EC = -3.439862382 EX+EC = -89.727575578 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 ( 1.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 1.3 sec Maximum memory used throughout the entire GUESS-calculation: 17.5 MB ------------------------------------------------------------------------------------------- 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 -678.7653167604145210 0.00e+00 4.22e-03 1.45e-01 2.61e-01 0.700 2.6 2 -678.9371550103713844 -1.72e-01 2.11e-03 6.98e-02 6.73e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -678.9790683474760726 -4.19e-02 7.19e-04 1.46e-02 3.36e-02 0.700 1.9 4 -679.0139686808842043 -3.49e-02 1.20e-03 2.70e-02 3.35e-02 0.000 1.9 5 -679.0963416639057186 -8.24e-02 3.44e-04 9.13e-03 7.92e-03 0.000 1.9 6 -679.0972841007886700 -9.42e-04 1.46e-04 4.58e-03 4.27e-03 0.000 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -679.0974114587078247 -1.27e-04 5.62e-05 1.58e-03 1.68e-03 1.6 *** Restarting incremental Fock matrix formation *** 8 -679.0974277783135449 -1.63e-05 4.63e-05 1.09e-03 2.09e-04 2.0 9 -679.0974261298630381 1.65e-06 2.22e-05 9.56e-04 3.70e-04 1.5 10 -679.0974296450932570 -3.52e-06 2.35e-05 6.57e-04 1.86e-04 1.4 11 -679.0974284620550634 1.18e-06 1.33e-05 5.27e-04 1.86e-04 1.4 12 -679.0974303112305961 -1.85e-06 1.06e-05 3.12e-04 3.70e-05 1.4 13 -679.0974301650722964 1.46e-07 6.38e-06 2.28e-04 5.61e-05 1.4 14 -679.0974303859726433 -2.21e-07 5.02e-06 1.61e-04 2.39e-05 1.4 15 -679.0974303321621619 5.38e-08 3.28e-06 8.52e-05 2.74e-05 1.4 16 -679.0974304134700787 -8.13e-08 1.34e-06 4.65e-05 8.61e-06 1.3 17 -679.0974304121101568 1.36e-09 9.34e-07 3.38e-05 2.00e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.09743041388913 Eh -18479.18054 eV Components: Nuclear Repulsion : 912.85867996983495 Eh 24840.14753 eV Electronic Energy : -1591.95611038372408 Eh -43319.32808 eV One Electron Energy: -2735.81659045769220 Eh -74445.35416 eV Two Electron Energy: 1143.86048007396812 Eh 31126.02608 eV Virial components: Potential Energy : -1351.16013176812226 Eh -36766.93638 eV Kinetic Energy : 672.06270135423313 Eh 18287.75584 eV Virial Ratio : 2.01046737015085 DFT components: N(Alpha) : 51.000033067592 electrons N(Beta) : 51.000033067592 electrons N(Total) : 102.000066135185 electrons E(X) : -87.509591621452 Eh E(C) : -3.459171008330 Eh E(XC) : -90.968762629783 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3599e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3812e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.3364e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6773e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9962e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6729e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.734262 -509.7852 1 2.0000 -18.733144 -509.7548 2 2.0000 -14.081455 -383.1759 3 2.0000 -14.059489 -382.5781 4 2.0000 -14.052408 -382.3855 5 2.0000 -13.995198 -380.8287 6 2.0000 -10.027442 -272.8606 7 2.0000 -10.005333 -272.2590 8 2.0000 -9.974843 -271.4293 9 2.0000 -9.972365 -271.3619 10 2.0000 -9.954304 -270.8704 11 2.0000 -9.942563 -270.5509 12 2.0000 -9.935982 -270.3718 13 2.0000 -9.931999 -270.2634 14 2.0000 -0.963476 -26.2175 15 2.0000 -0.942420 -25.6446 16 2.0000 -0.932357 -25.3707 17 2.0000 -0.865955 -23.5638 18 2.0000 -0.834113 -22.6974 19 2.0000 -0.802540 -21.8382 20 2.0000 -0.709808 -19.3149 21 2.0000 -0.657455 -17.8903 22 2.0000 -0.650431 -17.6991 23 2.0000 -0.631676 -17.1888 24 2.0000 -0.578712 -15.7476 25 2.0000 -0.567945 -15.4546 26 2.0000 -0.534437 -14.5428 27 2.0000 -0.516051 -14.0425 28 2.0000 -0.478524 -13.0213 29 2.0000 -0.453838 -12.3496 30 2.0000 -0.444308 -12.0902 31 2.0000 -0.431695 -11.7470 32 2.0000 -0.422707 -11.5025 33 2.0000 -0.408492 -11.1156 34 2.0000 -0.402622 -10.9559 35 2.0000 -0.397643 -10.8204 36 2.0000 -0.379090 -10.3156 37 2.0000 -0.375816 -10.2265 38 2.0000 -0.368810 -10.0358 39 2.0000 -0.367248 -9.9933 40 2.0000 -0.348992 -9.4965 41 2.0000 -0.345085 -9.3902 42 2.0000 -0.342764 -9.3271 43 2.0000 -0.339881 -9.2486 44 2.0000 -0.281598 -7.6627 45 2.0000 -0.247717 -6.7407 46 2.0000 -0.244684 -6.6582 47 2.0000 -0.238149 -6.4804 48 2.0000 -0.227299 -6.1851 49 2.0000 -0.212566 -5.7842 50 2.0000 -0.195526 -5.3205 51 0.0000 -0.067432 -1.8349 52 0.0000 -0.020765 -0.5650 53 0.0000 -0.008513 -0.2317 54 0.0000 0.036040 0.9807 55 0.0000 0.049491 1.3467 56 0.0000 0.057352 1.5606 57 0.0000 0.066253 1.8028 58 0.0000 0.070908 1.9295 59 0.0000 0.074864 2.0372 60 0.0000 0.080301 2.1851 61 0.0000 0.086758 2.3608 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.335354 1 C : 0.238061 2 N : -0.278444 3 C : 0.161882 4 C : -0.010811 5 C : 0.091979 6 N : -0.226835 7 C : 0.136292 8 N : -0.192488 9 C : 0.101880 10 O : -0.217521 11 O : -0.192309 12 C : 0.090643 13 C : 0.105023 14 H : 0.043439 15 H : 0.054126 16 H : 0.057021 17 H : 0.045750 18 H : 0.069475 19 H : 0.060234 20 H : 0.041746 21 H : 0.053933 22 H : 0.048482 23 H : 0.053796 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.491961 s : 3.491961 pz : 1.578282 p : 3.821201 px : 1.150232 py : 1.092687 dz2 : 0.002337 d : 0.022192 dxz : 0.003662 dyz : 0.003095 dx2y2 : 0.007603 dxy : 0.005495 1 C s : 3.008670 s : 3.008670 pz : 0.915570 p : 2.634822 px : 0.864723 py : 0.854530 dz2 : 0.006663 d : 0.118447 dxz : 0.022831 dyz : 0.014124 dx2y2 : 0.039534 dxy : 0.035295 2 N s : 3.457543 s : 3.457543 pz : 1.581019 p : 3.796145 px : 1.089952 py : 1.125175 dz2 : 0.002546 d : 0.024755 dxz : 0.004172 dyz : 0.004338 dx2y2 : 0.005384 dxy : 0.008316 3 C s : 3.002007 s : 3.002007 pz : 0.897317 p : 2.727816 px : 0.931702 py : 0.898797 dz2 : 0.006613 d : 0.108295 dxz : 0.009547 dyz : 0.024123 dx2y2 : 0.021953 dxy : 0.046059 4 C s : 3.083769 s : 3.083769 pz : 1.157094 p : 2.880617 px : 0.833733 py : 0.889790 dz2 : 0.004661 d : 0.046425 dxz : 0.009187 dyz : 0.005779 dx2y2 : 0.015343 dxy : 0.011455 5 C s : 3.042248 s : 3.042248 pz : 1.012809 p : 2.795565 px : 0.822201 py : 0.960555 dz2 : 0.005738 d : 0.070208 dxz : 0.014610 dyz : 0.009266 dx2y2 : 0.021695 dxy : 0.018900 6 N s : 3.440205 s : 3.440205 pz : 1.490433 p : 3.757299 px : 1.144071 py : 1.122795 dz2 : 0.002511 d : 0.029330 dxz : 0.005677 dyz : 0.005010 dx2y2 : 0.008376 dxy : 0.007756 7 C s : 3.112719 s : 3.112719 pz : 1.026225 p : 2.689395 px : 0.864062 py : 0.799108 dz2 : 0.004631 d : 0.061594 dxz : 0.005096 dyz : 0.012693 dx2y2 : 0.021825 dxy : 0.017349 8 N s : 3.564012 s : 3.564012 pz : 1.203255 p : 3.602261 px : 0.972717 py : 1.426289 dz2 : 0.003173 d : 0.026215 dxz : 0.003793 dyz : 0.004903 dx2y2 : 0.005029 dxy : 0.009317 9 C s : 3.000331 s : 3.000331 pz : 1.039824 p : 2.863583 px : 1.040432 py : 0.783327 dz2 : 0.007095 d : 0.034205 dxz : 0.003889 dyz : 0.008216 dx2y2 : 0.009733 dxy : 0.005272 10 O s : 3.753761 s : 3.753761 pz : 1.432353 p : 4.446483 px : 1.371299 py : 1.642831 dz2 : 0.001948 d : 0.017277 dxz : 0.004454 dyz : 0.001008 dx2y2 : 0.004737 dxy : 0.005129 11 O s : 3.723061 s : 3.723061 pz : 1.418708 p : 4.452158 px : 1.720133 py : 1.313317 dz2 : 0.001981 d : 0.017090 dxz : 0.000081 dyz : 0.005333 dx2y2 : 0.005841 dxy : 0.003855 12 C s : 2.996453 s : 2.996453 pz : 1.057212 p : 2.878337 px : 0.977247 py : 0.843878 dz2 : 0.007128 d : 0.034567 dxz : 0.002321 dyz : 0.009584 dx2y2 : 0.008596 dxy : 0.006939 13 C s : 2.998457 s : 2.998457 pz : 1.045768 p : 2.862979 px : 0.849673 py : 0.967539 dz2 : 0.006238 d : 0.033541 dxz : 0.008411 dyz : 0.004026 dx2y2 : 0.005965 dxy : 0.008902 14 H s : 0.934210 s : 0.934210 pz : 0.005542 p : 0.022351 px : 0.014515 py : 0.002293 15 H s : 0.922980 s : 0.922980 pz : 0.008040 p : 0.022894 px : 0.010988 py : 0.003866 16 H s : 0.919816 s : 0.919816 pz : 0.006158 p : 0.023163 px : 0.012296 py : 0.004710 17 H s : 0.931379 s : 0.931379 pz : 0.013255 p : 0.022871 px : 0.006107 py : 0.003508 18 H s : 0.907427 s : 0.907427 pz : 0.008835 p : 0.023098 px : 0.006388 py : 0.007876 19 H s : 0.917034 s : 0.917034 pz : 0.013005 p : 0.022732 px : 0.005278 py : 0.004448 20 H s : 0.935450 s : 0.935450 pz : 0.005748 p : 0.022804 px : 0.013694 py : 0.003363 21 H s : 0.922924 s : 0.922924 pz : 0.008215 p : 0.023143 px : 0.008077 py : 0.006851 22 H s : 0.928585 s : 0.928585 pz : 0.012831 p : 0.022933 px : 0.005054 py : 0.005048 23 H s : 0.922797 s : 0.922797 pz : 0.006435 p : 0.023407 px : 0.004238 py : 0.012734 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.048500 1 C : 0.085484 2 N : -0.029347 3 C : 0.039413 4 C : -0.094342 5 C : 0.017500 6 N : 0.058458 7 C : 0.035127 8 N : -0.146753 9 C : 0.031231 10 O : -0.187563 11 O : -0.185586 12 C : 0.025418 13 C : 0.029211 14 H : 0.032258 15 H : 0.038419 16 H : 0.040162 17 H : 0.030834 18 H : 0.043916 19 H : 0.039624 20 H : 0.035458 21 H : 0.038256 22 H : 0.033561 23 H : 0.037761 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.129339 s : 3.129339 pz : 1.527405 p : 3.864308 px : 1.176343 py : 1.160560 dz2 : 0.005255 d : 0.054854 dxz : 0.006408 dyz : 0.005692 dx2y2 : 0.020790 dxy : 0.016708 1 C s : 2.834871 s : 2.834871 pz : 0.912552 p : 2.811755 px : 0.972301 py : 0.926902 dz2 : 0.014950 d : 0.267890 dxz : 0.043871 dyz : 0.027837 dx2y2 : 0.094978 dxy : 0.086254 2 N s : 3.108633 s : 3.108633 pz : 1.539382 p : 3.861406 px : 1.158628 py : 1.163396 dz2 : 0.005047 d : 0.059308 dxz : 0.008070 dyz : 0.007289 dx2y2 : 0.016152 dxy : 0.022749 3 C s : 2.841592 s : 2.841592 pz : 0.894950 p : 2.864201 px : 0.958530 py : 1.010722 dz2 : 0.015618 d : 0.254794 dxz : 0.019796 dyz : 0.047377 dx2y2 : 0.057468 dxy : 0.114535 4 C s : 2.851937 s : 2.851937 pz : 1.135971 p : 3.119470 px : 0.938327 py : 1.045172 dz2 : 0.011200 d : 0.122935 dxz : 0.018912 dyz : 0.012136 dx2y2 : 0.047948 dxy : 0.032739 5 C s : 2.840417 s : 2.840417 pz : 1.006064 p : 2.975638 px : 0.944635 py : 1.024939 dz2 : 0.012505 d : 0.166445 dxz : 0.028396 dyz : 0.019921 dx2y2 : 0.057284 dxy : 0.048339 6 N s : 3.080663 s : 3.080663 pz : 1.439331 p : 3.791866 px : 1.176874 py : 1.175661 dz2 : 0.004787 d : 0.069013 dxz : 0.011303 dyz : 0.008633 dx2y2 : 0.022900 dxy : 0.021389 7 C s : 2.876132 s : 2.876132 pz : 1.020747 p : 2.946858 px : 1.012829 py : 0.913282 dz2 : 0.009919 d : 0.141882 dxz : 0.008127 dyz : 0.026186 dx2y2 : 0.050263 dxy : 0.047387 8 N s : 3.264981 s : 3.264981 pz : 1.208492 p : 3.827308 px : 1.111899 py : 1.506916 dz2 : 0.006222 d : 0.054465 dxz : 0.008215 dyz : 0.006034 dx2y2 : 0.010724 dxy : 0.023270 9 C s : 2.840902 s : 2.840902 pz : 1.088513 p : 3.040365 px : 1.095080 py : 0.856772 dz2 : 0.019089 d : 0.087502 dxz : 0.010794 dyz : 0.019556 dx2y2 : 0.024871 dxy : 0.013193 10 O s : 3.556508 s : 3.556508 pz : 1.434547 p : 4.600692 px : 1.489417 py : 1.676729 dz2 : 0.004316 d : 0.030362 dxz : 0.005965 dyz : 0.001335 dx2y2 : 0.008678 dxy : 0.010068 11 O s : 3.551446 s : 3.551446 pz : 1.424727 p : 4.603971 px : 1.736226 py : 1.443018 dz2 : 0.004224 d : 0.030168 dxz : 0.000107 dyz : 0.007267 dx2y2 : 0.012568 dxy : 0.006002 12 C s : 2.838855 s : 2.838855 pz : 1.092243 p : 3.046760 px : 1.041798 py : 0.912719 dz2 : 0.019045 d : 0.088966 dxz : 0.005113 dyz : 0.024720 dx2y2 : 0.023068 dxy : 0.017021 13 C s : 2.841265 s : 2.841265 pz : 1.091888 p : 3.043466 px : 0.922309 py : 1.029269 dz2 : 0.016454 d : 0.086058 dxz : 0.021810 dyz : 0.010010 dx2y2 : 0.015054 dxy : 0.022729 14 H s : 0.897239 s : 0.897239 pz : 0.016527 p : 0.070504 px : 0.045115 py : 0.008861 15 H s : 0.895009 s : 0.895009 pz : 0.022349 p : 0.066572 px : 0.031399 py : 0.012824 16 H s : 0.892687 s : 0.892687 pz : 0.015550 p : 0.067151 px : 0.036105 py : 0.015496 17 H s : 0.903325 s : 0.903325 pz : 0.040229 p : 0.065841 px : 0.014099 py : 0.011513 18 H s : 0.888970 s : 0.888970 pz : 0.025356 p : 0.067114 px : 0.016531 py : 0.025228 19 H s : 0.894712 s : 0.894712 pz : 0.038951 p : 0.065664 px : 0.012899 py : 0.013813 20 H s : 0.899242 s : 0.899242 pz : 0.013881 p : 0.065299 px : 0.041518 py : 0.009901 21 H s : 0.894411 s : 0.894411 pz : 0.022986 p : 0.067332 px : 0.025428 py : 0.018919 22 H s : 0.900921 s : 0.900921 pz : 0.038704 p : 0.065518 px : 0.014568 py : 0.012247 23 H s : 0.894061 s : 0.894061 pz : 0.016716 p : 0.068179 px : 0.012290 py : 0.039173 ***************************** * 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 N 7.3354 7.0000 -0.3354 3.1768 3.1768 -0.0000 1 C 5.7619 6.0000 0.2381 4.2311 4.2311 -0.0000 2 N 7.2784 7.0000 -0.2784 3.2557 3.2557 0.0000 3 C 5.8381 6.0000 0.1619 4.2127 4.2127 -0.0000 4 C 6.0108 6.0000 -0.0108 3.7045 3.7045 -0.0000 5 C 5.9080 6.0000 0.0920 4.0272 4.0272 -0.0000 6 N 7.2268 7.0000 -0.2268 3.5054 3.5054 -0.0000 7 C 5.8637 6.0000 0.1363 3.9251 3.9251 0.0000 8 N 7.1925 7.0000 -0.1925 3.1189 3.1189 -0.0000 9 C 5.8981 6.0000 0.1019 3.9180 3.9180 0.0000 10 O 8.2175 8.0000 -0.2175 2.3071 2.3071 0.0000 11 O 8.1923 8.0000 -0.1923 2.3578 2.3578 0.0000 12 C 5.9094 6.0000 0.0906 3.9074 3.9074 -0.0000 13 C 5.8950 6.0000 0.1050 3.9273 3.9273 -0.0000 14 H 0.9566 1.0000 0.0434 0.9992 0.9992 0.0000 15 H 0.9459 1.0000 0.0541 1.0062 1.0062 0.0000 16 H 0.9430 1.0000 0.0570 1.0131 1.0131 0.0000 17 H 0.9543 1.0000 0.0457 0.9921 0.9921 0.0000 18 H 0.9305 1.0000 0.0695 1.0104 1.0104 -0.0000 19 H 0.9398 1.0000 0.0602 0.9910 0.9910 0.0000 20 H 0.9583 1.0000 0.0417 0.9934 0.9934 -0.0000 21 H 0.9461 1.0000 0.0539 1.0088 1.0088 -0.0000 22 H 0.9515 1.0000 0.0485 0.9923 0.9923 0.0000 23 H 0.9462 1.0000 0.0538 1.0149 1.0149 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0349 B( 0-N , 3-C ) : 1.0077 B( 0-N , 13-C ) : 0.9520 B( 1-C , 2-N ) : 1.0337 B( 1-C , 10-O ) : 2.0293 B( 2-N , 5-C ) : 1.0850 B( 2-N , 9-C ) : 0.9584 B( 3-C , 4-C ) : 1.0236 B( 3-C , 11-O ) : 2.0828 B( 4-C , 5-C ) : 1.3370 B( 4-C , 6-N ) : 1.1435 B( 5-C , 8-N ) : 1.4089 B( 6-N , 7-C ) : 1.2324 B( 6-N , 12-C ) : 0.9670 B( 7-C , 8-N ) : 1.5144 B( 7-C , 14-H ) : 0.9675 B( 9-C , 15-H ) : 0.9642 B( 9-C , 16-H ) : 0.9588 B( 9-C , 17-H ) : 0.9706 B( 12-C , 18-H ) : 0.9609 B( 12-C , 19-H ) : 0.9655 B( 12-C , 20-H ) : 0.9639 B( 13-C , 21-H ) : 0.9616 B( 13-C , 22-H ) : 0.9749 B( 13-C , 23-H ) : 0.9560 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 29 sec Total time .... 29.770 sec Sum of individual times .... 28.434 sec ( 95.5%) SCF preparation .... 0.114 sec ( 0.4%) Fock matrix formation .... 28.035 sec ( 94.2%) Startup .... 0.003 sec ( 0.0% of F) Split-RI-J .... 11.902 sec ( 42.5% of F) XC integration .... 17.300 sec ( 61.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 6.512 sec ( 37.6% of XC) Density eval. .... 4.105 sec ( 23.7% of XC) XC-Functional eval. .... 0.951 sec ( 5.5% of XC) XC-Potential eval. .... 5.140 sec ( 29.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.023 sec ( 0.1%) Total Energy calculation .... 0.004 sec ( 0.0%) Population analysis .... 0.009 sec ( 0.0%) Orbital Transformation .... 0.023 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.116 sec ( 0.4%) SOSCF solution .... 0.109 sec ( 0.4%) Finished LeanSCF after 29.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 27.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.028871806 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.126302219570 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.6 sec) XC gradient ... done ( 9.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000360099 0.000240307 -0.000054975 2 C : 0.000371398 -0.000152001 -0.000040975 3 N : 0.000151771 -0.000426800 -0.000108874 4 C : 0.000164714 0.000401073 -0.000001977 5 C : -0.000249059 0.000090162 0.000014790 6 C : -0.000227940 -0.000231165 -0.000018738 7 N : -0.000394560 0.000053653 0.000048417 8 C : -0.000444966 -0.000123337 0.000040096 9 N : -0.000419822 -0.000291778 -0.000002259 10 C : 0.000112005 -0.000559378 -0.000012946 11 O : 0.000441163 -0.000205663 -0.000020565 12 O : 0.000127471 0.000514876 0.000017274 13 C : -0.000401803 0.000384107 0.000092023 14 C : 0.000429179 0.000282648 -0.000021549 15 H : -0.000106087 -0.000059093 0.000007694 16 H : 0.000025808 -0.000100578 -0.000017525 17 H : 0.000016378 -0.000126429 -0.000018134 18 H : 0.000031917 -0.000129349 0.000035292 19 H : -0.000087346 0.000100322 -0.000002737 20 H : -0.000089798 0.000091449 0.000059498 21 H : -0.000078169 0.000076374 0.000010813 22 H : 0.000092941 0.000040451 -0.000020142 23 H : 0.000102937 0.000060307 0.000029799 24 H : 0.000071769 0.000069842 -0.000014301 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 ... 0.0017734910 RMS gradient ... 0.0002090079 MAX gradient ... 0.0005593781 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.020656855 0.023218308 -0.005579412 2 C : -0.007573090 0.004058816 0.010342068 3 N : 0.013699118 -0.025211504 -0.019772304 4 C : -0.009424370 0.000846054 0.005053124 5 C : 0.006941937 0.008309075 -0.000021330 6 C : 0.023810483 0.006574703 0.003364372 7 N : 0.005799357 -0.000963834 0.000154570 8 C : -0.061761012 0.004764550 0.008319377 9 N : -0.004777133 -0.001905621 0.000834838 10 C : -0.003674768 -0.011038473 0.007389675 11 O : 0.000307485 0.000424126 -0.000763585 12 O : 0.003955878 -0.014921817 -0.002332922 13 C : -0.006100662 0.003158779 0.001162422 14 C : 0.011652674 0.008292001 0.003680636 15 H : 0.001571403 -0.004764304 -0.000678349 16 H : -0.004606820 -0.001151535 0.001793503 17 H : 0.006234418 -0.002967067 0.001135961 18 H : -0.001511140 -0.000329129 -0.006916907 19 H : -0.003030700 -0.001696245 0.002538739 20 H : -0.001866255 -0.002088413 -0.005271075 21 H : 0.004677392 0.003572156 0.001091342 22 H : -0.000277044 0.006424618 0.001134710 23 H : -0.001917687 0.000199553 -0.006367718 24 H : 0.007213680 -0.002804796 -0.000291735 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001140440 -0.0000567160 -0.0001808698 Norm of the Cartesian gradient ... 0.0911177831 RMS gradient ... 0.0107383337 MAX gradient ... 0.0617610117 ------- TIMINGS ------- Total SCF gradient time .... 12.313 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.526 sec ( 4.3%) RI-J Coulomb gradient .... 2.616 sec ( 21.2%) XC gradient .... 9.129 sec ( 74.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.126302220 Eh Current gradient norm .... 0.091117783 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (Almloef) done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.972128364 Lowest eigenvalues of augmented Hessian: -0.020971731 0.013547444 0.014120133 0.015752061 0.016780858 Length of the computed step .... 0.241171068 The final length of the internal step .... 0.241171068 Converting the step to Cartesian space: Initial RMS(Int)= 0.0221081155 Transforming coordinates: Iter 0: RMS(Cart)= 0.0579250961 RMS(Int)= 0.5759735245 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0090089881 0.0001000000 NO MAX gradient 0.0311690203 0.0003000000 NO RMS step 0.0221081155 0.0020000000 NO MAX step 0.0551120190 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0292 Max(Angles) 3.14 Max(Dihed) 2.55 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,N 0) 1.4456 0.020435 -0.0226 1.4231 2. B(N 2,C 1) 1.4427 0.023730 -0.0264 1.4163 3. B(C 3,N 0) 1.4419 0.012412 -0.0131 1.4288 4. B(C 4,C 3) 1.4528 0.011245 -0.0112 1.4416 5. B(C 5,C 4) 1.4001 0.007125 -0.0058 1.3944 6. B(C 5,N 2) 1.4137 0.025683 -0.0259 1.3878 7. B(N 6,C 4) 1.4115 0.030213 -0.0292 1.3823 8. B(C 7,N 6) 1.3881 0.017278 -0.0157 1.3724 9. B(N 8,C 7) 1.3588 0.022847 -0.0192 1.3397 10. B(N 8,C 5) 1.3914 0.031169 -0.0288 1.3626 11. B(C 9,N 2) 1.4768 0.015436 -0.0191 1.4577 12. B(O 10,C 1) 1.2235 0.000071 -0.0000 1.2235 13. B(O 11,C 3) 1.2221 -0.015202 0.0076 1.2297 14. B(C 12,N 6) 1.4618 0.005237 -0.0061 1.4557 15. B(C 13,N 0) 1.4826 0.020527 -0.0259 1.4567 16. B(H 14,C 7) 1.0944 -0.000932 0.0013 1.0957 17. B(H 15,C 9) 1.0986 -0.004075 0.0058 1.1044 18. B(H 16,C 9) 1.0979 -0.004266 0.0061 1.1040 19. B(H 17,C 9) 1.0993 -0.006778 0.0097 1.1090 20. B(H 18,C 12) 1.0997 -0.003873 0.0056 1.1052 21. B(H 19,C 12) 1.0996 -0.005914 0.0085 1.1081 22. B(H 20,C 12) 1.0980 -0.004989 0.0071 1.1052 23. B(H 21,C 13) 1.0988 -0.003581 0.0051 1.1039 24. B(H 22,C 13) 1.0987 -0.006600 0.0094 1.1082 25. B(H 23,C 13) 1.0985 -0.003711 0.0053 1.1038 26. A(C 3,N 0,C 13) 119.08 0.009332 -1.30 117.78 27. A(C 1,N 0,C 13) 117.56 0.009904 -1.35 116.21 28. A(C 1,N 0,C 3) 121.86 -0.019418 2.95 124.81 29. A(N 0,C 1,N 2) 120.09 0.013996 -1.96 118.13 30. A(N 0,C 1,O 10) 120.06 -0.007596 1.11 121.17 31. A(N 2,C 1,O 10) 119.68 -0.006502 0.98 120.65 32. A(C 1,N 2,C 9) 119.29 0.009963 -1.04 118.25 33. A(C 1,N 2,C 5) 115.46 -0.011699 1.96 117.42 34. A(C 5,N 2,C 9) 119.45 0.000946 0.27 119.72 35. A(N 0,C 3,C 4) 113.86 0.016452 -2.10 111.76 36. A(N 0,C 3,O 11) 119.96 -0.012333 1.56 121.52 37. A(C 4,C 3,O 11) 126.18 -0.004119 0.54 126.73 38. A(C 3,C 4,N 6) 131.28 0.002625 -0.40 130.88 39. A(C 3,C 4,C 5) 123.27 -0.003968 0.47 123.74 40. A(C 5,C 4,N 6) 105.45 0.001342 -0.07 105.38 41. A(N 2,C 5,C 4) 122.56 0.004295 -0.63 121.93 42. A(C 4,C 5,N 8) 109.57 -0.012767 1.73 111.30 43. A(N 2,C 5,N 8) 127.80 0.008469 -1.07 126.73 44. A(C 7,N 6,C 12) 125.71 -0.011494 1.54 127.26 45. A(C 4,N 6,C 12) 126.13 -0.002578 0.32 126.46 46. A(C 4,N 6,C 7) 108.13 0.014073 -1.87 106.26 47. A(N 8,C 7,H 14) 124.09 0.006720 -0.76 123.34 48. A(N 6,C 7,H 14) 126.46 0.017015 -2.38 124.07 49. A(N 6,C 7,N 8) 109.45 -0.023734 3.14 112.59 50. A(C 5,N 8,C 7) 107.40 0.021084 -2.93 104.47 51. A(H 15,C 9,H 17) 108.35 -0.001160 0.22 108.57 52. A(N 2,C 9,H 17) 112.16 0.001526 -0.34 111.82 53. A(H 15,C 9,H 16) 108.47 -0.005038 1.03 109.50 54. A(N 2,C 9,H 16) 109.74 0.006385 -1.11 108.63 55. A(H 16,C 9,H 17) 108.63 -0.004103 0.56 109.19 56. A(N 2,C 9,H 15) 109.41 0.002010 -0.29 109.12 57. A(H 19,C 12,H 20) 108.56 -0.002105 0.40 108.95 58. A(H 18,C 12,H 20) 108.80 -0.002825 0.48 109.28 59. A(N 6,C 12,H 20) 110.26 0.004269 -0.72 109.54 60. A(H 18,C 12,H 19) 107.78 -0.000430 0.06 107.84 61. A(N 6,C 12,H 19) 110.76 -0.000838 0.13 110.89 62. A(N 6,C 12,H 18) 110.61 0.001705 -0.31 110.30 63. A(H 21,C 13,H 23) 108.02 -0.008146 1.54 109.57 64. A(N 0,C 13,H 23) 110.20 0.007642 -1.29 108.90 65. A(H 21,C 13,H 22) 108.51 -0.002006 0.30 108.81 66. A(N 0,C 13,H 22) 111.15 -0.000528 0.02 111.17 67. A(H 22,C 13,H 23) 108.61 -0.002167 0.32 108.93 68. A(N 0,C 13,H 21) 110.27 0.004741 -0.81 109.46 69. D(N 2,C 1,N 0,C 13) -174.99 0.001852 -0.98 -175.97 70. D(O 10,C 1,N 0,C 3) -165.59 -0.000541 -0.39 -165.98 71. D(O 10,C 1,N 0,C 13) 0.32 0.000117 0.78 1.10 72. D(N 2,C 1,N 0,C 3) 19.11 0.001194 -2.15 16.95 73. D(C 5,N 2,C 1,O 10) 165.17 -0.000501 0.79 165.95 74. D(C 5,N 2,C 1,N 0) -19.51 -0.002285 2.55 -16.96 75. D(C 9,N 2,C 1,N 0) -172.57 -0.000617 -0.15 -172.72 76. D(C 9,N 2,C 1,O 10) 12.11 0.001168 -1.91 10.20 77. D(O 11,C 3,N 0,C 13) 5.85 0.000341 -0.85 4.99 78. D(O 11,C 3,N 0,C 1) 171.55 0.001005 0.34 171.89 79. D(C 4,C 3,N 0,C 1) -9.33 0.000960 0.72 -8.61 80. D(C 4,C 3,N 0,C 13) -175.03 0.000297 -0.47 -175.50 81. D(N 6,C 4,C 3,N 0) -178.57 0.000483 -0.57 -179.15 82. D(C 5,C 4,C 3,O 11) -179.42 0.000586 0.12 -179.30 83. D(C 5,C 4,C 3,N 0) 1.52 0.000702 -0.29 1.23 84. D(N 6,C 4,C 3,O 11) 0.48 0.000368 -0.16 0.33 85. D(N 8,C 5,C 4,N 6) -0.30 -0.000446 0.40 0.10 86. D(N 8,C 5,C 4,C 3) 179.62 -0.000613 0.19 179.81 87. D(N 2,C 5,C 4,C 3) -3.32 -0.000461 0.67 -2.64 88. D(N 8,C 5,N 2,C 9) -18.46 -0.000471 1.57 -16.88 89. D(N 2,C 5,C 4,N 6) 176.76 -0.000293 0.89 177.65 90. D(N 8,C 5,N 2,C 1) -171.47 -0.001374 -0.76 -172.22 91. D(C 4,C 5,N 2,C 9) 165.05 0.000028 0.90 165.95 92. D(C 4,C 5,N 2,C 1) 12.04 -0.000875 -1.43 10.61 93. D(C 12,N 6,C 4,C 5) 178.97 0.000300 -0.51 178.47 94. D(C 12,N 6,C 4,C 3) -0.94 0.000493 -0.26 -1.21 95. D(C 7,N 6,C 4,C 5) 0.37 0.000383 -0.33 0.04 96. D(C 7,N 6,C 4,C 3) -179.54 0.000577 -0.09 -179.63 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000022 -0.02 179.94 98. D(N 8,C 7,N 6,C 12) -178.92 -0.000071 0.32 -178.61 99. D(N 8,C 7,N 6,C 4) -0.32 0.000001 0.12 -0.19 100. D(H 14,C 7,N 6,C 12) 1.36 -0.000095 0.17 1.53 101. D(C 5,N 8,C 7,H 14) 179.85 -0.000235 0.27 180.12 102. D(C 5,N 8,C 7,N 6) 0.13 -0.000296 0.13 0.26 103. D(C 7,N 8,C 5,C 4) 0.12 0.000478 -0.34 -0.22 104. D(C 7,N 8,C 5,N 2) -176.75 0.000526 -0.88 -177.63 105. D(H 17,C 9,N 2,C 1) 69.63 -0.001713 1.33 70.97 106. D(H 16,C 9,N 2,C 5) 38.50 0.003494 -2.19 36.31 107. D(H 16,C 9,N 2,C 1) -169.52 -0.001501 1.05 -168.47 108. D(H 15,C 9,N 2,C 5) 157.40 0.002395 -1.78 155.62 109. D(H 15,C 9,N 2,C 1) -50.62 -0.002600 1.47 -49.16 110. D(H 20,C 12,N 6,C 4) 165.63 0.000168 0.06 165.69 111. D(H 19,C 12,N 6,C 7) 104.17 0.000054 -0.08 104.09 112. D(H 19,C 12,N 6,C 4) -74.19 -0.000217 0.17 -74.02 113. D(H 18,C 12,N 6,C 7) -136.40 0.000079 -0.12 -136.51 114. D(H 18,C 12,N 6,C 4) 45.24 -0.000192 0.13 45.38 115. D(H 23,C 13,N 0,C 1) 159.05 -0.000445 -0.05 159.00 116. D(H 22,C 13,N 0,C 3) 85.82 -0.001994 1.26 87.09 117. D(H 22,C 13,N 0,C 1) -80.49 0.001570 -0.49 -80.98 118. D(H 21,C 13,N 0,C 3) -153.80 -0.001708 1.12 -152.68 119. D(H 21,C 13,N 0,C 1) 39.89 0.001856 -0.64 39.25 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.606 %) Internal coordinates : 0.000 s ( 0.887 %) B/P matrices and projection : 0.002 s (35.172 %) Hessian update/contruction : 0.001 s (12.784 %) Making the step : 0.001 s (28.228 %) Converting the step to Cartesian: 0.000 s ( 3.418 %) Storing new data : 0.000 s ( 1.038 %) Checking convergence : 0.000 s ( 1.125 %) Final printing : 0.001 s (16.721 %) Total time : 0.005 s Time for energy+gradient : 46.577 s Time for complete geometry iter : 46.779 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.540770 0.676358 -0.214910 C 1.691308 -0.738788 -0.213912 N 0.524555 -1.534249 -0.323340 C 0.313178 1.366358 0.026585 C -0.807388 0.460971 0.078154 C -0.693230 -0.921320 -0.064047 N -2.155267 0.699480 0.270576 C -2.771228 -0.526450 0.236275 N -1.908337 -1.530519 0.030923 C 0.655923 -2.976952 -0.161209 O 2.798560 -1.257775 -0.175106 O 0.277627 2.588650 0.156802 C -2.780441 1.993748 0.500775 C 2.772204 1.454153 -0.192723 H -3.849717 -0.675207 0.360085 H 1.483955 -3.338442 -0.796365 H -0.287470 -3.454727 -0.478370 H 0.869905 -3.255693 0.890672 H -2.381930 2.743398 -0.206888 H -2.575590 2.354356 1.528380 H -3.873386 1.906179 0.362264 H 3.524754 0.969823 -0.839047 H 3.179456 1.529531 0.835123 H 2.560386 2.469815 -0.569396 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.911633 1.278131 -0.406121 1 C 6.0000 0 12.011 3.196108 -1.396107 -0.404234 2 N 7.0000 0 14.007 0.991266 -2.899310 -0.611024 3 C 6.0000 0 12.011 0.591822 2.582043 0.050239 4 C 6.0000 0 12.011 -1.525743 0.871110 0.147689 5 C 6.0000 0 12.011 -1.310014 -1.741042 -0.121031 6 N 7.0000 0 14.007 -4.072864 1.321826 0.511314 7 C 6.0000 0 12.011 -5.236861 -0.994846 0.446495 8 N 7.0000 0 14.007 -3.606234 -2.892262 0.058437 9 C 6.0000 0 12.011 1.239515 -5.625623 -0.304642 10 O 8.0000 0 15.999 5.288512 -2.376850 -0.330903 11 O 8.0000 0 15.999 0.524640 4.891840 0.296314 12 C 6.0000 0 12.011 -5.254271 3.767637 0.946327 13 C 6.0000 0 12.011 5.238706 2.747950 -0.364193 14 H 1.0000 0 1.008 -7.274911 -1.275956 0.680462 15 H 1.0000 0 1.008 2.804269 -6.308741 -1.504911 16 H 1.0000 0 1.008 -0.543240 -6.528488 -0.903989 17 H 1.0000 0 1.008 1.643883 -6.152368 1.683125 18 H 1.0000 0 1.008 -4.501195 5.184271 -0.390963 19 H 1.0000 0 1.008 -4.867159 4.449088 2.888219 20 H 1.0000 0 1.008 -7.319638 3.602156 0.684580 21 H 1.0000 0 1.008 6.660819 1.832701 -1.585570 22 H 1.0000 0 1.008 6.008302 2.890394 1.578153 23 H 1.0000 0 1.008 4.838428 4.667274 -1.076003 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.423130487320 0.00000000 0.00000000 N 2 1 0 1.416348609197 118.11769375 0.00000000 C 1 2 3 1.428776303552 124.81913522 16.95690123 C 4 1 2 1.441546193812 111.75348724 351.41783375 C 3 2 1 1.387773616638 117.41191417 343.02705812 N 5 4 1 1.382276866249 130.88939847 180.84464451 C 7 5 4 1.372402107425 106.26252833 180.38145569 N 8 7 5 1.339740907900 112.59548668 359.80742212 C 3 2 1 1.457715588610 118.23003485 187.26539122 O 2 1 3 1.223462437866 121.16932194 177.05298812 O 4 1 2 1.229722558078 121.51691141 171.90397551 C 7 5 4 1.455665739773 126.45697307 358.80661027 C 1 2 3 1.456669886077 116.20118117 184.05461018 H 8 7 5 1.095717363941 124.07040498 179.94130666 H 10 3 2 1.104415890395 109.11981481 310.83196874 H 10 3 2 1.104015967639 108.62330176 191.51534967 H 10 3 2 1.109025994481 111.81616279 70.95921318 H 13 7 5 1.105248237137 110.30120334 45.37955363 H 13 7 5 1.108140052550 110.89095317 285.98342382 H 13 7 5 1.105161704122 109.53957633 165.69299415 H 14 1 2 1.103920732394 109.45801880 39.25927274 H 14 1 2 1.108153082902 111.16951019 279.03074845 H 14 1 2 1.103775462465 108.89900381 159.00754358 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.689326873869 0.00000000 0.00000000 N 2 1 0 2.676510981542 118.11769375 0.00000000 C 1 2 3 2.699995920349 124.81913522 16.95690123 C 4 1 2 2.724127515701 111.75348724 351.41783375 C 3 2 1 2.622512071327 117.41191417 343.02705812 N 5 4 1 2.612124718466 130.88939847 180.84464451 C 7 5 4 2.593464128650 106.26252833 180.38145569 N 8 7 5 2.531743406343 112.59548668 359.80742212 C 3 2 1 2.754683243620 118.23003485 187.26539122 O 2 1 3 2.312008942706 121.16932194 177.05298812 O 4 1 2 2.323838855472 121.51691141 171.90397551 C 7 5 4 2.750809590702 126.45697307 358.80661027 C 1 2 3 2.752707152216 116.20118117 184.05461018 H 8 7 5 2.070605738030 124.07040498 179.94130666 H 10 3 2 2.087043570797 109.11981481 310.83196874 H 10 3 2 2.086287826315 108.62330176 191.51534967 H 10 3 2 2.095755404968 111.81616279 70.95921318 H 13 7 5 2.088616478188 110.30120334 45.37955363 H 13 7 5 2.094081217348 110.89095317 285.98342382 H 13 7 5 2.088452954487 109.53957633 165.69299415 H 14 1 2 2.086107857782 109.45801880 39.25927274 H 14 1 2 2.094105841145 111.16951019 279.03074845 H 14 1 2 2.085833337400 108.89900381 159.00754358 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5622 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14134 la=0 lb=0: 1687 shell pairs la=1 lb=0: 2035 shell pairs la=1 lb=1: 646 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 923.222840281196 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.110e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.009 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-11 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 ... 116181 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4841 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1067397721636780 0.00e+00 2.93e-04 8.21e-03 9.16e-03 0.700 2.0 2 -679.1077227806264318 -9.83e-04 2.53e-04 7.60e-03 6.39e-03 0.700 1.6 ***Turning on AO-DIIS*** 3 -679.1084187256057021 -6.96e-04 1.83e-04 5.48e-03 4.73e-03 0.700 1.6 4 -679.1088956384613766 -4.77e-04 4.50e-04 1.51e-02 3.36e-03 0.000 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1100130087046409 -1.12e-03 3.37e-05 1.17e-03 1.04e-03 1.6 *** Restarting incremental Fock matrix formation *** 6 -679.1100149110478696 -1.90e-06 6.06e-05 2.69e-03 3.15e-04 2.0 7 -679.1099938565531602 2.11e-05 4.82e-05 2.05e-03 9.97e-04 1.5 8 -679.1100175960187926 -2.37e-05 2.05e-05 5.51e-04 8.33e-05 1.5 9 -679.1100161181501562 1.48e-06 1.44e-05 4.27e-04 2.15e-04 1.5 10 -679.1100179962721768 -1.88e-06 8.98e-06 2.75e-04 5.58e-05 1.4 11 -679.1100176338349002 3.62e-07 6.28e-06 2.34e-04 1.16e-04 1.4 12 -679.1100180650954599 -4.31e-07 1.93e-06 8.43e-05 1.03e-05 1.4 13 -679.1100180497627434 1.53e-08 1.27e-06 5.31e-05 2.20e-05 1.3 14 -679.1100180689462604 -1.92e-08 6.40e-07 1.92e-05 2.59e-06 1.3 15 -679.1100180656343355 3.31e-09 4.24e-07 1.28e-05 5.84e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11001806397405 Eh -18479.52307 eV Components: Nuclear Repulsion : 923.22284028119577 Eh 25122.17067 eV Electronic Energy : -1602.33285834516983 Eh -43601.69374 eV One Electron Energy: -2756.28322439670501 Eh -75002.27958 eV Two Electron Energy: 1153.95036605153518 Eh 31400.58584 eV Virial components: Potential Energy : -1351.58717366852329 Eh -36778.55678 eV Kinetic Energy : 672.47715560454924 Eh 18299.03371 eV Virial Ratio : 2.00986332755566 DFT components: N(Alpha) : 51.000029668367 electrons N(Beta) : 51.000029668367 electrons N(Total) : 102.000059336733 electrons E(X) : -87.606150258813 Eh E(C) : -3.469890626941 Eh E(XC) : -91.076040885754 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.3119e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2794e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2447e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0393e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.8416e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.4844e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 24 sec Finished LeanSCF after 24.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 27.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029346949 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.139365013370 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000364071 0.000239525 -0.000054338 2 C : 0.000365693 -0.000154777 -0.000041621 3 N : 0.000145549 -0.000426029 -0.000101845 4 C : 0.000165239 0.000406227 -0.000003115 5 C : -0.000350201 0.000031927 0.000020596 6 C : -0.000477271 -0.000140460 0.000024590 7 N : -0.000364797 0.000014183 0.000038981 8 C : -0.000142311 -0.000114877 -0.000000140 9 N : -0.000416002 -0.000304468 -0.000006555 10 C : 0.000110425 -0.000558692 -0.000012007 11 O : 0.000446296 -0.000206727 -0.000023954 12 O : 0.000130633 0.000525237 0.000015670 13 C : -0.000405852 0.000382713 0.000093692 14 C : 0.000438223 0.000285395 -0.000021740 15 H : -0.000099581 -0.000057892 0.000006555 16 H : 0.000029125 -0.000101466 -0.000017514 17 H : 0.000015827 -0.000127542 -0.000017570 18 H : 0.000033913 -0.000130435 0.000034959 19 H : -0.000087907 0.000099507 -0.000000904 20 H : -0.000091710 0.000091300 0.000058401 21 H : -0.000079151 0.000077297 0.000011631 22 H : 0.000094681 0.000038562 -0.000019905 23 H : 0.000104116 0.000059761 0.000029557 24 H : 0.000070991 0.000071730 -0.000013424 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 ... 0.0017792260 RMS gradient ... 0.0002096838 MAX gradient ... 0.0005586922 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.011804710 0.010901787 -0.004566186 2 C : -0.002448217 0.003325211 0.006461842 3 N : 0.002305735 -0.012731902 -0.013486615 4 C : -0.003676298 -0.001308980 0.002836270 5 C : -0.005598805 0.001147519 0.000481682 6 C : 0.003410330 0.003171753 0.005414428 7 N : 0.010733211 -0.000512358 -0.000623578 8 C : -0.013595034 0.003355728 0.001880458 9 N : 0.000331651 -0.000532954 -0.000374710 10 C : -0.001812289 0.001514260 0.005699664 11 O : -0.002747503 0.000711816 0.000193977 12 O : 0.001011205 -0.004221157 -0.000418977 13 C : -0.000472645 -0.000761345 -0.000308852 14 C : -0.001213555 -0.001259321 0.003053182 15 H : 0.001712933 -0.003895708 -0.000549211 16 H : -0.001035649 -0.000677508 -0.000771192 17 H : 0.001344534 -0.001496231 -0.000683987 18 H : -0.000323006 -0.000400538 -0.000847223 19 H : -0.001184492 0.000576110 -0.000021294 20 H : -0.000622652 -0.000112279 -0.000129972 21 H : 0.000275220 0.001646288 0.000061465 22 H : 0.000138756 0.002036268 -0.001154054 23 H : -0.001013040 -0.000084596 -0.000587545 24 H : 0.002674901 -0.000391861 -0.001559571 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001223740 -0.0000220441 -0.0002813584 Norm of the Cartesian gradient ... 0.0351623956 RMS gradient ... 0.0041439281 MAX gradient ... 0.0135950345 ------- TIMINGS ------- Total SCF gradient time .... 11.893 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.459 sec ( 3.9%) RI-J Coulomb gradient .... 2.521 sec ( 21.2%) XC gradient .... 8.884 sec ( 74.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.139365013 Eh Current gradient norm .... 0.035162396 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 .... 0.966600962 Lowest eigenvalues of augmented Hessian: -0.003373707 0.013558694 0.014120319 0.015752645 0.016795797 Length of the computed step .... 0.265141605 The final length of the internal step .... 0.265141605 Converting the step to Cartesian space: Initial RMS(Int)= 0.0243054911 Transforming coordinates: Iter 0: RMS(Cart)= 0.0343593693 RMS(Int)= 0.0245099712 done Storing new coordinates .... done The predicted energy change is .... -0.001805439 Previously predicted energy change .... -0.011095760 Actually observed energy change .... -0.013062794 Ratio of predicted to observed change .... 1.177277984 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0130627938 0.0000050000 NO RMS gradient 0.0022472292 0.0001000000 NO MAX gradient 0.0077922507 0.0003000000 NO RMS step 0.0243054911 0.0020000000 NO MAX step 0.0813580097 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0123 Max(Angles) 2.00 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,N 0) 1.4231 0.005025 -0.0087 1.4145 2. B(N 2,C 1) 1.4163 0.007043 -0.0123 1.4041 3. B(C 3,N 0) 1.4288 0.002779 -0.0043 1.4245 4. B(C 4,C 3) 1.4415 0.002366 -0.0036 1.4380 5. B(C 5,C 4) 1.3943 0.000637 -0.0010 1.3932 6. B(C 5,N 2) 1.3878 0.004478 -0.0080 1.3798 7. B(N 6,C 4) 1.3823 -0.000878 -0.0004 1.3818 8. B(C 7,N 6) 1.3724 0.004793 -0.0068 1.3656 9. B(N 8,C 7) 1.3397 0.003246 -0.0049 1.3348 10. B(N 8,C 5) 1.3626 0.003077 -0.0056 1.3570 11. B(C 9,N 2) 1.4577 0.001260 -0.0032 1.4545 12. B(O 10,C 1) 1.2235 -0.002782 0.0018 1.2253 13. B(O 11,C 3) 1.2297 -0.004269 0.0033 1.2330 14. B(C 12,N 6) 1.4557 0.001993 -0.0035 1.4522 15. B(C 13,N 0) 1.4567 0.000654 -0.0026 1.4541 16. B(H 14,C 7) 1.0957 -0.001219 0.0024 1.0981 17. B(H 15,C 9) 1.1044 -0.000109 0.0005 1.1050 18. B(H 16,C 9) 1.1040 -0.000306 0.0009 1.1049 19. B(H 17,C 9) 1.1090 -0.000767 0.0020 1.1111 20. B(H 18,C 12) 1.1052 -0.000025 0.0004 1.1056 21. B(H 19,C 12) 1.1081 -0.000272 0.0010 1.1091 22. B(H 20,C 12) 1.1052 -0.000409 0.0012 1.1063 23. B(H 21,C 13) 1.1039 -0.000125 0.0005 1.1044 24. B(H 22,C 13) 1.1082 -0.000923 0.0023 1.1105 25. B(H 23,C 13) 1.1038 -0.000340 0.0010 1.1047 26. A(C 3,N 0,C 13) 117.77 0.004521 -0.76 117.01 27. A(C 1,N 0,C 13) 116.20 0.003028 -0.44 115.76 28. A(C 1,N 0,C 3) 124.82 -0.007792 2.00 126.82 29. A(N 0,C 1,N 2) 118.12 0.006257 -1.31 116.81 30. A(N 0,C 1,O 10) 121.17 -0.002547 0.59 121.76 31. A(N 2,C 1,O 10) 120.65 -0.003736 0.78 121.43 32. A(C 1,N 2,C 9) 118.23 0.004194 0.01 118.24 33. A(C 1,N 2,C 5) 117.41 -0.005031 1.81 119.23 34. A(C 5,N 2,C 9) 119.70 -0.000126 0.94 120.64 35. A(N 0,C 3,C 4) 111.75 0.004748 -0.86 110.90 36. A(N 0,C 3,O 11) 121.52 -0.003393 0.62 122.14 37. A(C 4,C 3,O 11) 126.73 -0.001353 0.23 126.95 38. A(C 3,C 4,N 6) 130.89 -0.000758 0.08 130.97 39. A(C 3,C 4,C 5) 123.74 -0.000174 0.05 123.79 40. A(C 5,C 4,N 6) 105.37 0.000931 -0.13 105.24 41. A(N 2,C 5,C 4) 121.92 0.001619 -0.41 121.52 42. A(C 4,C 5,N 8) 111.29 -0.001681 0.46 111.75 43. A(N 2,C 5,N 8) 126.73 0.000053 -0.01 126.72 44. A(C 7,N 6,C 12) 127.26 -0.002601 0.56 127.82 45. A(C 4,N 6,C 12) 126.46 -0.000094 0.03 126.48 46. A(C 4,N 6,C 7) 106.26 0.002697 -0.59 105.67 47. A(N 8,C 7,H 14) 123.33 -0.001791 0.43 123.76 48. A(N 6,C 7,H 14) 124.07 0.006733 -1.46 122.61 49. A(N 6,C 7,N 8) 112.60 -0.004942 1.04 113.63 50. A(C 5,N 8,C 7) 104.48 0.002994 -0.77 103.70 51. A(H 15,C 9,H 17) 108.57 0.000354 -0.14 108.43 52. A(N 2,C 9,H 17) 111.82 0.000766 -0.30 111.52 53. A(H 15,C 9,H 16) 109.50 -0.002072 0.78 110.28 54. A(N 2,C 9,H 16) 108.62 0.001856 -0.47 108.16 55. A(H 16,C 9,H 17) 109.18 -0.001336 0.20 109.38 56. A(N 2,C 9,H 15) 109.12 0.000352 -0.04 109.08 57. A(H 19,C 12,H 20) 108.95 -0.001046 0.30 109.26 58. A(H 18,C 12,H 20) 109.27 -0.001733 0.48 109.75 59. A(N 6,C 12,H 20) 109.54 0.001866 -0.44 109.10 60. A(H 18,C 12,H 19) 107.84 -0.000296 0.00 107.84 61. A(N 6,C 12,H 19) 110.89 -0.000141 0.01 110.90 62. A(N 6,C 12,H 18) 110.30 0.001253 -0.32 109.98 63. A(H 21,C 13,H 23) 109.56 -0.003782 1.21 110.77 64. A(N 0,C 13,H 23) 108.90 0.002976 -0.71 108.19 65. A(H 21,C 13,H 22) 108.81 0.000372 -0.19 108.62 66. A(N 0,C 13,H 22) 111.17 -0.000977 0.12 111.29 67. A(H 22,C 13,H 23) 108.93 0.000259 -0.15 108.78 68. A(N 0,C 13,H 21) 109.46 0.001063 -0.25 109.20 69. D(N 2,C 1,N 0,C 13) -175.95 0.000735 -0.48 -176.43 70. D(O 10,C 1,N 0,C 3) -165.99 0.000623 -2.99 -168.98 71. D(O 10,C 1,N 0,C 13) 1.11 0.000048 0.59 1.70 72. D(N 2,C 1,N 0,C 3) 16.96 0.001310 -4.06 12.89 73. D(C 5,N 2,C 1,O 10) 165.96 -0.001246 3.61 169.56 74. D(C 5,N 2,C 1,N 0) -16.97 -0.001895 4.66 -12.31 75. D(C 9,N 2,C 1,N 0) -172.73 0.000522 -1.66 -174.39 76. D(C 9,N 2,C 1,O 10) 10.20 0.001171 -2.71 7.49 77. D(O 11,C 3,N 0,C 13) 4.99 0.000652 -1.79 3.20 78. D(O 11,C 3,N 0,C 1) 171.90 -0.000138 1.90 173.80 79. D(C 4,C 3,N 0,C 1) -8.58 0.000077 1.42 -7.16 80. D(C 4,C 3,N 0,C 13) -175.50 0.000868 -2.27 -177.76 81. D(N 6,C 4,C 3,N 0) -179.16 0.000067 0.02 -179.14 82. D(C 5,C 4,C 3,O 11) -179.29 0.000492 -0.61 -179.90 83. D(C 5,C 4,C 3,N 0) 1.23 0.000273 -0.10 1.13 84. D(N 6,C 4,C 3,O 11) 0.33 0.000287 -0.49 -0.16 85. D(N 8,C 5,C 4,N 6) 0.10 -0.000080 0.04 0.14 86. D(N 8,C 5,C 4,C 3) 179.80 -0.000246 0.13 179.93 87. D(N 2,C 5,C 4,C 3) -2.64 -0.000461 0.96 -1.68 88. D(N 8,C 5,N 2,C 9) -16.88 -0.001285 4.15 -12.72 89. D(N 2,C 5,C 4,N 6) 177.66 -0.000294 0.87 178.53 90. D(N 8,C 5,N 2,C 1) -172.27 0.000110 -1.92 -174.19 91. D(C 4,C 5,N 2,C 9) 165.96 -0.001001 3.16 169.12 92. D(C 4,C 5,N 2,C 1) 10.57 0.000394 -2.92 7.65 93. D(C 12,N 6,C 4,C 5) 178.47 0.000065 -0.28 178.20 94. D(C 12,N 6,C 4,C 3) -1.19 0.000244 -0.38 -1.57 95. D(C 7,N 6,C 4,C 5) 0.05 0.000034 -0.02 0.03 96. D(C 7,N 6,C 4,C 3) -179.62 0.000214 -0.12 -179.74 97. D(H 14,C 7,N 6,C 4) 179.94 -0.000000 -0.03 179.91 98. D(N 8,C 7,N 6,C 12) -178.60 -0.000054 0.26 -178.34 99. D(N 8,C 7,N 6,C 4) -0.19 0.000030 -0.00 -0.20 100. D(H 14,C 7,N 6,C 12) 1.53 -0.000084 0.23 1.77 101. D(C 5,N 8,C 7,H 14) -179.88 -0.000033 0.05 -179.84 102. D(C 5,N 8,C 7,N 6) 0.25 -0.000075 0.03 0.27 103. D(C 7,N 8,C 5,C 4) -0.21 0.000086 -0.04 -0.25 104. D(C 7,N 8,C 5,N 2) -177.62 0.000269 -0.91 -178.53 105. D(H 17,C 9,N 2,C 1) 70.96 -0.000989 2.55 73.51 106. D(H 16,C 9,N 2,C 5) 36.32 0.002713 -4.49 31.83 107. D(H 16,C 9,N 2,C 1) -168.48 -0.000942 2.29 -166.19 108. D(H 15,C 9,N 2,C 5) 155.64 0.001504 -3.83 151.81 109. D(H 15,C 9,N 2,C 1) -49.17 -0.002150 2.95 -46.22 110. D(H 20,C 12,N 6,C 4) 165.69 -0.000098 0.32 166.01 111. D(H 19,C 12,N 6,C 7) 104.08 -0.000149 0.09 104.18 112. D(H 19,C 12,N 6,C 4) -74.02 -0.000278 0.41 -73.60 113. D(H 18,C 12,N 6,C 7) -136.52 0.000202 -0.11 -136.63 114. D(H 18,C 12,N 6,C 4) 45.38 0.000074 0.21 45.59 115. D(H 23,C 13,N 0,C 1) 159.01 -0.000871 -0.07 158.94 116. D(H 22,C 13,N 0,C 3) 87.07 -0.001419 3.22 90.29 117. D(H 22,C 13,N 0,C 1) -80.97 0.000765 -0.64 -81.61 118. D(H 21,C 13,N 0,C 3) -152.70 -0.000880 2.90 -149.80 119. D(H 21,C 13,N 0,C 1) 39.26 0.001303 -0.96 38.30 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.654 %) Internal coordinates : 0.000 s ( 1.105 %) B/P matrices and projection : 0.002 s (37.151 %) Hessian update/contruction : 0.000 s ( 9.445 %) Making the step : 0.001 s (28.021 %) Converting the step to Cartesian: 0.000 s ( 3.359 %) Storing new data : 0.000 s ( 1.262 %) Checking convergence : 0.000 s ( 1.375 %) Final printing : 0.001 s (17.628 %) Total time : 0.004 s Time for energy+gradient : 38.114 s Time for complete geometry iter : 38.170 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.529366 0.657187 -0.175493 C 1.697354 -0.747080 -0.198927 N 0.528681 -1.522910 -0.261930 C 0.314504 1.366889 0.046563 C -0.804517 0.465095 0.092216 C -0.691040 -0.917170 -0.039676 N -2.154267 0.703682 0.267275 C -2.753307 -0.523010 0.231137 N -1.898483 -1.530843 0.042984 C 0.662021 -2.967935 -0.163315 O 2.808288 -1.263953 -0.201092 O 0.282687 2.594395 0.158744 C -2.781504 1.994815 0.487150 C 2.754948 1.439405 -0.194697 H -3.837353 -0.655676 0.345573 H 1.480934 -3.301339 -0.825993 H -0.294310 -3.423982 -0.476938 H 0.898639 -3.285385 0.874797 H -2.373419 2.738598 -0.221808 H -2.583498 2.360988 1.515209 H -3.873459 1.896754 0.338738 H 3.484736 0.954350 -0.866960 H 3.201855 1.514014 0.819127 H 2.509745 2.455808 -0.551384 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.890082 1.241904 -0.331635 1 C 6.0000 0 12.011 3.207533 -1.411776 -0.375918 2 N 7.0000 0 14.007 0.999062 -2.877883 -0.494976 3 C 6.0000 0 12.011 0.594326 2.583046 0.087992 4 C 6.0000 0 12.011 -1.520317 0.878903 0.174262 5 C 6.0000 0 12.011 -1.305877 -1.733201 -0.074977 6 N 7.0000 0 14.007 -4.070975 1.329767 0.505077 7 C 6.0000 0 12.011 -5.202997 -0.988346 0.436786 8 N 7.0000 0 14.007 -3.587613 -2.892874 0.081227 9 C 6.0000 0 12.011 1.251038 -5.608584 -0.308621 10 O 8.0000 0 15.999 5.306896 -2.388524 -0.380010 11 O 8.0000 0 15.999 0.534201 4.902695 0.299984 12 C 6.0000 0 12.011 -5.256281 3.769655 0.920581 13 C 6.0000 0 12.011 5.206097 2.720082 -0.367924 14 H 1.0000 0 1.008 -7.251547 -1.239047 0.653039 15 H 1.0000 0 1.008 2.798560 -6.238627 -1.560900 16 H 1.0000 0 1.008 -0.556166 -6.470388 -0.901282 17 H 1.0000 0 1.008 1.698182 -6.208477 1.653127 18 H 1.0000 0 1.008 -4.485112 5.175200 -0.419157 19 H 1.0000 0 1.008 -4.882104 4.461621 2.863330 20 H 1.0000 0 1.008 -7.319776 3.584345 0.640122 21 H 1.0000 0 1.008 6.585197 1.803461 -1.638317 22 H 1.0000 0 1.008 6.050630 2.861072 1.547925 23 H 1.0000 0 1.008 4.742730 4.640805 -1.041964 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414473625942 0.00000000 0.00000000 N 2 1 0 1.404164861365 116.77138244 0.00000000 C 1 2 3 1.424385644745 126.76486537 12.90245305 C 4 1 2 1.437888950425 110.86856975 352.95794736 C 3 2 1 1.379868482562 119.07276957 347.67609012 N 5 4 1 1.381808332306 130.98927870 180.83978958 C 7 5 4 1.365623974360 105.66607545 180.29013305 N 8 7 5 1.334860979220 113.64194470 359.80981879 C 3 2 1 1.454510175769 118.00680056 185.54876242 O 2 1 3 1.225290986167 121.76938980 178.06723202 O 4 1 2 1.233031297458 122.15487879 173.88576646 C 7 5 4 1.452169373508 126.48466589 358.45826644 C 1 2 3 1.454058443713 115.70592098 183.69862840 H 8 7 5 1.098112691167 122.60208516 179.90564257 H 10 3 2 1.104951712697 109.08978049 313.73370392 H 10 3 2 1.104946867767 108.14684036 193.76724913 H 10 3 2 1.111053905354 111.51397461 73.48323439 H 13 7 5 1.105607399380 109.97535259 45.59448515 H 13 7 5 1.109140914599 110.90158548 286.40122181 H 13 7 5 1.106348691692 109.09854024 166.01489425 H 14 1 2 1.104448534504 109.19125499 38.37102308 H 14 1 2 1.110464584701 111.30298829 278.46343711 H 14 1 2 1.104728285050 108.18744601 158.97648196 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672967776686 0.00000000 0.00000000 N 2 1 0 2.653487034855 116.77138244 0.00000000 C 1 2 3 2.691698777656 126.76486537 12.90245305 C 4 1 2 2.717216327295 110.86856975 352.95794736 C 3 2 1 2.607573532871 119.07276957 347.67609012 N 5 4 1 2.611239317629 130.98927870 180.83978958 C 7 5 4 2.580655313457 105.66607545 180.29013305 N 8 7 5 2.522521677584 113.64194470 359.80981879 C 3 2 1 2.748625891205 118.00680056 185.54876242 O 2 1 3 2.315464398218 121.76938980 178.06723202 O 4 1 2 2.330091466749 122.15487879 173.88576646 C 7 5 4 2.744202415997 126.48466589 358.45826644 C 1 2 3 2.747772241334 115.70592098 183.69862840 H 8 7 5 2.075132250490 122.60208516 179.90564257 H 10 3 2 2.088056128205 109.08978049 313.73370392 H 10 3 2 2.088046972614 108.14684036 193.76724913 H 10 3 2 2.099587601143 111.51397461 73.48323439 H 13 7 5 2.089295196465 109.97535259 45.59448515 H 13 7 5 2.095972572518 110.90158548 286.40122181 H 13 7 5 2.090696035919 109.09854024 166.01489425 H 14 1 2 2.087105259223 109.19125499 38.37102308 H 14 1 2 2.098473946504 111.30298829 278.46343711 H 14 1 2 2.087633911141 108.18744601 158.97648196 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5628 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14149 la=0 lb=0: 1688 shell pairs la=1 lb=0: 2036 shell pairs la=1 lb=1: 647 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 451 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 925.487922551769 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.977e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116140 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1082572106467978 0.00e+00 1.86e-04 4.86e-03 2.31e-02 0.700 1.9 2 -679.1093543136714743 -1.10e-03 1.71e-04 4.75e-03 1.79e-02 0.700 1.6 ***Turning on AO-DIIS*** 3 -679.1101893969132561 -8.35e-04 1.30e-04 3.70e-03 1.30e-02 0.700 1.5 4 -679.1107763023726420 -5.87e-04 3.17e-04 9.07e-03 9.23e-03 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1121457883975836 -1.37e-03 1.70e-05 6.93e-04 4.77e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -679.1121459292985492 -1.41e-07 3.44e-05 1.73e-03 2.01e-04 1.9 7 -679.1121386894001262 7.24e-06 2.67e-05 1.29e-03 6.01e-04 1.5 8 -679.1121469295985662 -8.24e-06 9.54e-06 3.40e-04 4.09e-05 1.4 9 -679.1121466230708847 3.07e-07 6.96e-06 2.97e-04 9.71e-05 1.4 10 -679.1121469851802885 -3.62e-07 3.23e-06 9.04e-05 1.27e-05 1.4 11 -679.1121469536437871 3.15e-08 2.02e-06 4.89e-05 2.22e-05 1.4 12 -679.1121469959182377 -4.23e-08 8.86e-07 3.50e-05 5.71e-06 1.3 13 -679.1121469913389319 4.58e-09 5.97e-07 2.64e-05 1.44e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11214699521042 Eh -18479.58100 eV Components: Nuclear Repulsion : 925.48792255176909 Eh 25183.80669 eV Electronic Energy : -1604.60006954697951 Eh -43663.38770 eV One Electron Energy: -2760.73181081035773 Eh -75123.33177 eV Two Electron Energy: 1156.13174126337822 Eh 31459.94407 eV Virial components: Potential Energy : -1351.69011081512190 Eh -36781.35784 eV Kinetic Energy : 672.57796381991136 Eh 18301.77684 eV Virial Ratio : 2.00971513122165 DFT components: N(Alpha) : 51.000031145096 electrons N(Beta) : 51.000031145096 electrons N(Total) : 102.000062290192 electrons E(X) : -87.630949436489 Eh E(C) : -3.472809385392 Eh E(XC) : -91.103758821881 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.5793e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6369e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.9684e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 4.7668e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4448e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7815e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 21 sec Finished LeanSCF after 21.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029432207 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.141579201814 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000360547 0.000235822 -0.000044464 2 C : 0.000358996 -0.000157404 -0.000040826 3 N : 0.000143729 -0.000422917 -0.000083354 4 C : 0.000166422 0.000404137 0.000000628 5 C : -0.000430502 -0.000017397 0.000028224 6 C : -0.000685536 -0.000070908 0.000056209 7 N : -0.000340895 -0.000014800 0.000031031 8 C : 0.000126498 -0.000106662 -0.000030149 9 N : -0.000413702 -0.000306104 -0.000004638 10 C : 0.000107803 -0.000555222 -0.000017572 11 O : 0.000445559 -0.000205733 -0.000032400 12 O : 0.000134886 0.000527582 0.000014407 13 C : -0.000408328 0.000379932 0.000088141 14 C : 0.000437826 0.000286854 -0.000026368 15 H : -0.000091910 -0.000056245 0.000004868 16 H : 0.000030364 -0.000101736 -0.000018876 17 H : 0.000015284 -0.000128134 -0.000017949 18 H : 0.000033137 -0.000129905 0.000033379 19 H : -0.000088398 0.000099451 -0.000001965 20 H : -0.000092718 0.000091622 0.000056980 21 H : -0.000079196 0.000077260 0.000010618 22 H : 0.000095751 0.000037889 -0.000021654 23 H : 0.000104750 0.000059594 0.000028853 24 H : 0.000069632 0.000073024 -0.000013123 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 ... 0.0018477806 RMS gradient ... 0.0002177630 MAX gradient ... 0.0006855362 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.003205620 0.002069246 -0.003456450 2 C : -0.000557107 0.001569007 0.003458941 3 N : -0.000347395 -0.003072109 -0.008496328 4 C : -0.000270555 -0.001706011 0.002608131 5 C : -0.004077248 -0.001386084 -0.000289825 6 C : -0.002594434 0.000887618 0.003869376 7 N : 0.004706322 0.000099641 -0.000242815 8 C : 0.002054080 0.003179064 0.000015844 9 N : 0.001394012 0.000680439 -0.000444670 10 C : -0.000021696 0.002784026 0.003778748 11 O : -0.000797125 0.000032344 0.000546248 12 O : 0.000006470 0.000351282 -0.000139679 13 C : 0.000819723 -0.001261512 -0.000323973 14 C : -0.003122863 -0.002827914 0.001878790 15 H : 0.000376524 -0.002301225 -0.000139622 16 H : -0.000300306 -0.000261326 -0.000669681 17 H : 0.000121736 -0.000321821 -0.000850054 18 H : 0.000109143 -0.000284086 0.000401145 19 H : -0.000424168 0.000338219 -0.000224721 20 H : -0.000197784 0.000111055 0.000412661 21 H : -0.000360765 0.000431957 -0.000172656 22 H : -0.000112884 0.000557916 -0.000918484 23 H : -0.000317379 0.000194547 0.000548324 24 H : 0.000708078 0.000135726 -0.001149250 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001132452 0.0000430668 -0.0004077896 Norm of the Cartesian gradient ... 0.0164716827 RMS gradient ... 0.0019412064 MAX gradient ... 0.0084963282 ------- TIMINGS ------- Total SCF gradient time .... 11.883 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.473 sec ( 4.0%) RI-J Coulomb gradient .... 2.518 sec ( 21.2%) XC gradient .... 8.865 sec ( 74.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.141579202 Eh Current gradient norm .... 0.016471683 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 .... 0.963325213 Lowest eigenvalues of augmented Hessian: -0.001312275 0.013064917 0.014094355 0.014459800 0.015757597 Length of the computed step .... 0.278552460 The final length of the internal step .... 0.278552460 Converting the step to Cartesian space: Initial RMS(Int)= 0.0255348621 Transforming coordinates: Iter 0: RMS(Cart)= 0.0320494848 RMS(Int)= 0.9971377336 done Storing new coordinates .... done The predicted energy change is .... -0.000707048 Previously predicted energy change .... -0.001805439 Actually observed energy change .... -0.002214188 Ratio of predicted to observed change .... 1.226398771 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0022141884 0.0000050000 NO RMS gradient 0.0009167421 0.0001000000 NO MAX gradient 0.0045658654 0.0003000000 NO RMS step 0.0255348621 0.0020000000 NO MAX step 0.0866419457 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0047 Max(Angles) 1.22 Max(Dihed) 4.96 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4145 -0.000950 -0.0013 1.4132 2. B(N 2,C 1) 1.4042 -0.000034 -0.0043 1.3999 3. B(C 3,N 0) 1.4244 -0.000469 -0.0004 1.4240 4. B(C 4,C 3) 1.4379 -0.000689 -0.0002 1.4377 5. B(C 5,C 4) 1.3932 -0.001304 0.0008 1.3940 6. B(C 5,N 2) 1.3799 -0.000317 -0.0032 1.3767 7. B(N 6,C 4) 1.3818 -0.004566 0.0047 1.3865 8. B(C 7,N 6) 1.3656 -0.000736 -0.0014 1.3643 9. B(N 8,C 7) 1.3349 -0.001386 -0.0005 1.3344 10. B(N 8,C 5) 1.3570 -0.003671 0.0020 1.3590 11. B(C 9,N 2) 1.4545 -0.001735 0.0014 1.4559 12. B(O 10,C 1) 1.2253 -0.000737 0.0009 1.2262 13. B(O 11,C 3) 1.2330 0.000337 0.0009 1.2339 14. B(C 12,N 6) 1.4522 -0.000321 -0.0005 1.4516 15. B(C 13,N 0) 1.4541 -0.003445 0.0043 1.4584 16. B(H 14,C 7) 1.0981 -0.000108 0.0008 1.0989 17. B(H 15,C 9) 1.1050 0.000261 -0.0001 1.1049 18. B(H 16,C 9) 1.1049 0.000266 -0.0000 1.1049 19. B(H 17,C 9) 1.1111 0.000478 -0.0000 1.1110 20. B(H 18,C 12) 1.1056 0.000212 -0.0000 1.1056 21. B(H 19,C 12) 1.1091 0.000383 -0.0001 1.1090 22. B(H 20,C 12) 1.1063 0.000343 -0.0001 1.1063 23. B(H 21,C 13) 1.1044 0.000237 -0.0001 1.1044 24. B(H 22,C 13) 1.1105 0.000387 0.0002 1.1107 25. B(H 23,C 13) 1.1047 0.000341 -0.0002 1.1045 26. A(C 3,N 0,C 13) 116.93 0.000670 -0.29 116.64 27. A(C 1,N 0,C 13) 115.71 0.000105 -0.08 115.63 28. A(C 1,N 0,C 3) 126.76 -0.000895 1.08 127.84 29. A(N 0,C 1,N 2) 116.77 0.000851 -0.55 116.22 30. A(N 0,C 1,O 10) 121.77 -0.000090 0.22 121.99 31. A(N 2,C 1,O 10) 121.43 -0.000766 0.37 121.80 32. A(C 1,N 2,C 9) 118.01 0.000381 0.49 118.50 33. A(C 1,N 2,C 5) 119.07 -0.000888 1.22 120.29 34. A(C 5,N 2,C 9) 120.41 -0.000007 0.85 121.27 35. A(N 0,C 3,C 4) 110.87 0.000336 -0.25 110.62 36. A(N 0,C 3,O 11) 122.15 -0.000208 0.21 122.36 37. A(C 4,C 3,O 11) 126.97 -0.000131 0.05 127.02 38. A(C 3,C 4,N 6) 130.99 -0.000790 0.16 131.14 39. A(C 3,C 4,C 5) 123.77 0.000128 0.01 123.78 40. A(C 5,C 4,N 6) 105.24 0.000662 -0.17 105.07 41. A(N 2,C 5,C 4) 121.52 0.000250 -0.25 121.27 42. A(C 4,C 5,N 8) 111.74 0.000610 0.12 111.87 43. A(N 2,C 5,N 8) 126.71 -0.000864 0.16 126.87 44. A(C 7,N 6,C 12) 127.82 -0.000042 0.22 128.04 45. A(C 4,N 6,C 12) 126.48 0.000945 -0.16 126.32 46. A(C 4,N 6,C 7) 105.67 -0.000903 -0.06 105.60 47. A(N 8,C 7,H 14) 123.76 -0.002782 0.68 124.43 48. A(N 6,C 7,H 14) 122.60 0.002064 -0.93 121.68 49. A(N 6,C 7,N 8) 113.64 0.000717 0.25 113.89 50. A(C 5,N 8,C 7) 103.71 -0.001087 -0.14 103.57 51. A(H 15,C 9,H 17) 108.44 0.000381 -0.19 108.25 52. A(N 2,C 9,H 17) 111.51 0.000441 -0.27 111.24 53. A(H 15,C 9,H 16) 110.28 -0.000737 0.60 110.89 54. A(N 2,C 9,H 16) 108.15 -0.000020 -0.13 108.01 55. A(H 16,C 9,H 17) 109.37 -0.000151 0.01 109.38 56. A(N 2,C 9,H 15) 109.09 0.000067 0.00 109.09 57. A(H 19,C 12,H 20) 109.26 -0.000272 0.17 109.43 58. A(H 18,C 12,H 20) 109.75 -0.000656 0.34 110.09 59. A(N 6,C 12,H 20) 109.10 0.000408 -0.21 108.89 60. A(H 18,C 12,H 19) 107.84 -0.000059 -0.04 107.80 61. A(N 6,C 12,H 19) 110.90 0.000076 -0.03 110.87 62. A(N 6,C 12,H 18) 109.98 0.000479 -0.22 109.76 63. A(H 21,C 13,H 23) 110.74 -0.001473 0.91 111.65 64. A(N 0,C 13,H 23) 108.19 0.000753 -0.36 107.82 65. A(H 21,C 13,H 22) 108.62 0.000585 -0.29 108.33 66. A(N 0,C 13,H 22) 111.30 -0.000206 0.00 111.31 67. A(H 22,C 13,H 23) 108.80 0.000408 -0.18 108.62 68. A(N 0,C 13,H 21) 109.19 -0.000097 -0.06 109.13 69. D(N 2,C 1,N 0,C 13) -176.30 0.000278 -1.11 -177.41 70. D(O 10,C 1,N 0,C 3) -169.03 0.000920 -4.09 -173.13 71. D(O 10,C 1,N 0,C 13) 1.77 0.000080 -0.24 1.53 72. D(N 2,C 1,N 0,C 3) 12.90 0.001118 -4.96 7.94 73. D(C 5,N 2,C 1,O 10) 169.60 -0.000941 3.84 173.44 74. D(C 5,N 2,C 1,N 0) -12.32 -0.001125 4.70 -7.62 75. D(C 9,N 2,C 1,N 0) -174.45 0.000651 -2.04 -176.49 76. D(C 9,N 2,C 1,O 10) 7.47 0.000835 -2.90 4.58 77. D(O 11,C 3,N 0,C 13) 3.19 0.000533 -2.21 0.98 78. D(O 11,C 3,N 0,C 1) 173.89 -0.000363 1.73 175.61 79. D(C 4,C 3,N 0,C 1) -7.04 -0.000554 2.74 -4.30 80. D(C 4,C 3,N 0,C 13) -177.74 0.000342 -1.19 -178.93 81. D(N 6,C 4,C 3,N 0) -179.16 0.000073 -0.54 -179.70 82. D(C 5,C 4,C 3,O 11) -179.85 -0.000018 0.27 -179.57 83. D(C 5,C 4,C 3,N 0) 1.14 0.000185 -0.83 0.31 84. D(N 6,C 4,C 3,O 11) -0.14 -0.000130 0.56 0.41 85. D(N 8,C 5,C 4,N 6) 0.13 -0.000037 0.11 0.24 86. D(N 8,C 5,C 4,C 3) 179.89 -0.000128 0.33 180.23 87. D(N 2,C 5,C 4,C 3) -1.70 -0.000285 0.97 -0.73 88. D(N 8,C 5,N 2,C 9) -12.67 -0.001245 4.71 -7.95 89. D(N 2,C 5,C 4,N 6) 178.53 -0.000193 0.75 179.28 90. D(N 8,C 5,N 2,C 1) -174.36 0.000510 -2.05 -176.40 91. D(C 4,C 5,N 2,C 9) 169.18 -0.001093 3.97 173.16 92. D(C 4,C 5,N 2,C 1) 7.49 0.000662 -2.79 4.71 93. D(C 12,N 6,C 4,C 5) 178.20 0.000043 -0.27 177.94 94. D(C 12,N 6,C 4,C 3) -1.54 0.000140 -0.51 -2.05 95. D(C 7,N 6,C 4,C 5) 0.03 0.000056 -0.18 -0.15 96. D(C 7,N 6,C 4,C 3) -179.71 0.000153 -0.43 -180.14 97. D(H 14,C 7,N 6,C 4) 179.91 -0.000063 0.17 180.08 98. D(N 8,C 7,N 6,C 12) -178.33 -0.000069 0.29 -178.04 99. D(N 8,C 7,N 6,C 4) -0.19 -0.000059 0.19 -0.00 100. D(H 14,C 7,N 6,C 12) 1.77 -0.000074 0.27 2.04 101. D(C 5,N 8,C 7,H 14) -179.84 0.000043 -0.10 -179.94 102. D(C 5,N 8,C 7,N 6) 0.26 0.000034 -0.12 0.14 103. D(C 7,N 8,C 5,C 4) -0.23 0.000006 0.00 -0.23 104. D(C 7,N 8,C 5,N 2) -178.53 0.000148 -0.66 -179.20 105. D(H 17,C 9,N 2,C 1) 73.48 -0.000445 2.46 75.94 106. D(H 16,C 9,N 2,C 5) 31.89 0.001587 -4.78 27.11 107. D(H 16,C 9,N 2,C 1) -166.23 -0.000376 2.21 -164.02 108. D(H 15,C 9,N 2,C 5) 151.86 0.000724 -4.13 147.73 109. D(H 15,C 9,N 2,C 1) -46.27 -0.001238 2.87 -43.40 110. D(H 20,C 12,N 6,C 4) 166.01 -0.000121 0.29 166.30 111. D(H 19,C 12,N 6,C 7) 104.17 -0.000171 0.23 104.40 112. D(H 19,C 12,N 6,C 4) -73.60 -0.000147 0.35 -73.25 113. D(H 18,C 12,N 6,C 7) -136.64 0.000111 0.02 -136.62 114. D(H 18,C 12,N 6,C 4) 45.59 0.000136 0.13 45.73 115. D(H 23,C 13,N 0,C 1) 158.98 -0.000754 0.30 159.27 116. D(H 22,C 13,N 0,C 3) 90.20 -0.000798 3.60 93.80 117. D(H 22,C 13,N 0,C 1) -81.54 0.000102 -0.16 -81.70 118. D(H 21,C 13,N 0,C 3) -149.89 -0.000263 3.19 -146.70 119. D(H 21,C 13,N 0,C 1) 38.37 0.000636 -0.56 37.81 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.055 %) Internal coordinates : 0.000 s ( 0.071 %) B/P matrices and projection : 0.002 s ( 2.930 %) Hessian update/contruction : 0.050 s (89.512 %) Making the step : 0.002 s ( 4.001 %) Converting the step to Cartesian: 0.000 s ( 0.493 %) Storing new data : 0.000 s ( 0.185 %) Checking convergence : 0.000 s ( 0.219 %) Final printing : 0.001 s ( 2.531 %) Total time : 0.056 s Time for energy+gradient : 34.796 s Time for complete geometry iter : 34.882 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.528774 0.648871 -0.141098 C 1.704179 -0.752455 -0.186992 N 0.534190 -1.521316 -0.199623 C 0.315261 1.368656 0.049215 C -0.803244 0.467191 0.103138 C -0.688754 -0.917652 -0.009800 N -2.159485 0.704870 0.266085 C -2.753235 -0.523031 0.237294 N -1.897693 -1.533274 0.070059 C 0.665031 -2.970985 -0.169485 O 2.816228 -1.266919 -0.234448 O 0.284839 2.598070 0.150193 C -2.787479 1.997647 0.470004 C 2.754119 1.438167 -0.190332 H -3.840641 -0.640814 0.343536 H 1.469047 -3.275850 -0.863256 H -0.303566 -3.407784 -0.472656 H 0.928783 -3.330248 0.848237 H -2.372923 2.731545 -0.245396 H -2.591592 2.374864 1.494355 H -3.878401 1.893694 0.318473 H 3.466139 0.958065 -0.884695 H 3.232329 1.504014 0.809964 H 2.486694 2.457375 -0.521474 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.888964 1.226188 -0.266637 1 C 6.0000 0 12.011 3.220433 -1.421935 -0.353363 2 N 7.0000 0 14.007 1.009474 -2.874871 -0.377232 3 C 6.0000 0 12.011 0.595758 2.586385 0.093003 4 C 6.0000 0 12.011 -1.517911 0.882863 0.194903 5 C 6.0000 0 12.011 -1.301557 -1.734111 -0.018519 6 N 7.0000 0 14.007 -4.080835 1.332012 0.502828 7 C 6.0000 0 12.011 -5.202860 -0.988385 0.448421 8 N 7.0000 0 14.007 -3.586121 -2.897468 0.132392 9 C 6.0000 0 12.011 1.256726 -5.614348 -0.320281 10 O 8.0000 0 15.999 5.321900 -2.394130 -0.443042 11 O 8.0000 0 15.999 0.538267 4.909640 0.283823 12 C 6.0000 0 12.011 -5.267573 3.775007 0.888180 13 C 6.0000 0 12.011 5.204531 2.717741 -0.359676 14 H 1.0000 0 1.008 -7.257761 -1.210963 0.649190 15 H 1.0000 0 1.008 2.776096 -6.190459 -1.631318 16 H 1.0000 0 1.008 -0.573656 -6.439778 -0.893189 17 H 1.0000 0 1.008 1.755145 -6.293256 1.602935 18 H 1.0000 0 1.008 -4.484174 5.161871 -0.463730 19 H 1.0000 0 1.008 -4.897399 4.487843 2.823921 20 H 1.0000 0 1.008 -7.329115 3.578562 0.601828 21 H 1.0000 0 1.008 6.550053 1.810480 -1.671830 22 H 1.0000 0 1.008 6.108218 2.842175 1.530611 23 H 1.0000 0 1.008 4.699171 4.643765 -0.985443 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413006710374 0.00000000 0.00000000 N 2 1 0 1.400064589688 116.17903993 0.00000000 C 1 2 3 1.423700354723 127.70132422 7.93585316 C 4 1 2 1.437567639246 110.55871105 355.81504101 C 3 2 1 1.376966534497 120.01302178 352.35629562 N 5 4 1 1.386518513535 131.14580451 180.31269210 C 7 5 4 1.364224862930 105.60195539 179.89289723 N 8 7 5 1.334357647221 113.89346840 0.00000000 C 3 2 1 1.455873212908 118.13377653 183.44154436 O 2 1 3 1.226204139114 122.00045740 178.88620896 O 4 1 2 1.233928756945 122.38991415 175.69721146 C 7 5 4 1.451631039484 126.32308928 357.97091361 C 1 2 3 1.458383749968 115.55276235 182.69767815 H 8 7 5 1.098914330720 121.67508519 180.07444772 H 10 3 2 1.104854179190 109.09633724 316.57251734 H 10 3 2 1.104936475855 108.00921776 195.95518418 H 10 3 2 1.111032329144 111.24017740 75.92462666 H 13 7 5 1.105558502172 109.75881779 45.73050508 H 13 7 5 1.109034672305 110.86991072 286.74790631 H 13 7 5 1.106289754878 108.88552753 166.30439769 H 14 1 2 1.104358734657 109.12647426 37.86458599 H 14 1 2 1.110681843763 111.31149367 278.35761101 H 14 1 2 1.104516436980 107.82448134 159.29690397 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.670195707999 0.00000000 0.00000000 N 2 1 0 2.645738644312 116.17903993 0.00000000 C 1 2 3 2.690403767193 127.70132422 7.93585316 C 4 1 2 2.716609137163 110.55871105 355.81504101 C 3 2 1 2.602089645775 120.01302178 352.35629562 N 5 4 1 2.620140270192 131.14580451 180.31269210 C 7 5 4 2.578011376024 105.60195539 179.89289723 N 8 7 5 2.521570517952 113.89346840 0.00000000 C 3 2 1 2.751201658108 118.13377653 183.44154436 O 2 1 3 2.317190007206 122.00045740 178.88620896 O 4 1 2 2.331787419396 122.38991415 175.69721146 C 7 5 4 2.743185112125 126.32308928 357.97091361 C 1 2 3 2.755945885601 115.55276235 182.69767815 H 8 7 5 2.076647129701 121.67508519 180.07444772 H 10 3 2 2.087871816588 109.09633724 316.57251734 H 10 3 2 2.088027334746 108.00921776 195.95518418 H 10 3 2 2.099546828014 111.24017740 75.92462666 H 13 7 5 2.089202794133 109.75881779 45.73050508 H 13 7 5 2.095771803680 110.86991072 286.74790631 H 13 7 5 2.090584661482 108.88552753 166.30439769 H 14 1 2 2.086935562106 109.12647426 37.86458599 H 14 1 2 2.098884506630 111.31149367 278.35761101 H 14 1 2 2.087233576306 107.82448134 159.29690397 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5624 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14137 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2036 shell pairs la=1 lb=1: 647 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 450 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 925.153590624795 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.997e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.010 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-11 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 ... 116145 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1092132267001489 0.00e+00 1.88e-04 5.34e-03 2.53e-02 0.700 1.9 2 -679.1102923966948310 -1.08e-03 1.74e-04 5.22e-03 1.96e-02 0.700 1.6 ***Turning on AO-DIIS*** 3 -679.1111180939831229 -8.26e-04 1.34e-04 4.06e-03 1.42e-02 0.700 1.5 4 -679.1117001064553733 -5.82e-04 3.28e-04 9.97e-03 1.01e-02 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1130577675328368 -1.36e-03 1.54e-05 4.32e-04 3.16e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -679.1130580675376223 -3.00e-07 2.99e-05 1.23e-03 1.02e-04 2.0 7 -679.1130544530674342 3.61e-06 2.23e-05 9.98e-04 3.67e-04 1.5 8 -679.1130586795932231 -4.23e-06 5.58e-06 2.09e-04 2.67e-05 1.4 9 -679.1130585111427536 1.68e-07 4.14e-06 1.54e-04 8.77e-05 1.4 10 -679.1130587009970441 -1.90e-07 1.71e-06 6.93e-05 7.17e-06 1.4 11 -679.1130586936856162 7.31e-09 1.09e-06 4.63e-05 1.29e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11305870412775 Eh -18479.60581 eV Components: Nuclear Repulsion : 925.15359062479524 Eh 25174.70906 eV Electronic Energy : -1604.26664932892299 Eh -43654.31487 eV One Electron Energy: -2760.05742888105033 Eh -75104.98090 eV Two Electron Energy: 1155.79077955212733 Eh 31450.66603 eV Virial components: Potential Energy : -1351.67470401570245 Eh -36780.93860 eV Kinetic Energy : 672.56164531157469 Eh 18301.33279 eV Virial Ratio : 2.00974098573450 DFT components: N(Alpha) : 51.000030888930 electrons N(Beta) : 51.000030888930 electrons N(Total) : 102.000061777859 electrons E(X) : -87.628625848392 Eh E(C) : -3.472870602729 Eh E(XC) : -91.101496451121 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.3114e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6330e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0865e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1558e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2892e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1156e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029415962 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.142474665873 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000359414 0.000233496 -0.000035417 2 C : 0.000362419 -0.000157994 -0.000041740 3 N : 0.000145292 -0.000421986 -0.000064153 4 C : 0.000167383 0.000404490 -0.000000896 5 C : -0.000421110 -0.000013276 0.000030452 6 C : -0.000678982 -0.000074795 0.000054712 7 N : -0.000344309 -0.000011224 0.000030769 8 C : 0.000113487 -0.000107978 -0.000024909 9 N : -0.000413602 -0.000310110 0.000002205 10 C : 0.000107990 -0.000555868 -0.000024728 11 O : 0.000443795 -0.000204436 -0.000041896 12 O : 0.000136724 0.000527883 0.000010441 13 C : -0.000409714 0.000380192 0.000081673 14 C : 0.000436249 0.000287290 -0.000028515 15 H : -0.000091745 -0.000055755 0.000004624 16 H : 0.000030803 -0.000101907 -0.000020570 17 H : 0.000015055 -0.000128350 -0.000018382 18 H : 0.000031984 -0.000128837 0.000031280 19 H : -0.000088690 0.000099338 -0.000003548 20 H : -0.000093215 0.000092193 0.000055519 21 H : -0.000079051 0.000077138 0.000009382 22 H : 0.000096006 0.000037731 -0.000022666 23 H : 0.000105240 0.000059474 0.000028678 24 H : 0.000068580 0.000073290 -0.000012316 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 ... 0.0018428319 RMS gradient ... 0.0002171798 MAX gradient ... 0.0006789823 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001964672 -0.002263146 -0.001341082 2 C : 0.000568695 -0.000186264 0.001354154 3 N : -0.000793694 0.002084193 -0.004307624 4 C : 0.000852437 -0.000563243 -0.000465545 5 C : -0.000074366 -0.001234387 -0.000389161 6 C : -0.001921674 -0.000393902 0.002110827 7 N : -0.000599305 0.000418863 0.000529229 8 C : 0.004055792 0.001945585 -0.000481724 9 N : 0.000171578 -0.000028618 -0.000252790 10 C : 0.000516182 0.001268080 0.001865025 11 O : 0.000607232 -0.000292372 0.000416593 12 O : -0.000078531 0.001529487 0.000884411 13 C : 0.000613751 -0.000700537 -0.000059247 14 C : -0.001529556 -0.001361272 0.000624603 15 H : -0.000193640 -0.000768396 0.000006121 16 H : -0.000037021 -0.000037436 -0.000204964 17 H : -0.000229824 0.000125651 -0.000544587 18 H : 0.000239707 -0.000150722 0.000468887 19 H : 0.000061703 0.000046522 -0.000157964 20 H : 0.000005815 0.000125917 0.000300149 21 H : -0.000280239 -0.000198707 -0.000151990 22 H : -0.000083954 -0.000096504 -0.000265741 23 H : 0.000147601 0.000495019 0.000423298 24 H : -0.000054015 0.000236187 -0.000360879 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000920726 0.0000836255 -0.0004250430 Norm of the Cartesian gradient ... 0.0092748005 RMS gradient ... 0.0010930457 MAX gradient ... 0.0043076245 ------- TIMINGS ------- Total SCF gradient time .... 11.958 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.492 sec ( 4.1%) RI-J Coulomb gradient .... 2.531 sec ( 21.2%) XC gradient .... 8.906 sec ( 74.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.142474666 Eh Current gradient norm .... 0.009274800 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 .... 0.969508957 Lowest eigenvalues of augmented Hessian: -0.000645040 0.008074854 0.013863531 0.014175818 0.015755684 Length of the computed step .... 0.252762878 The final length of the internal step .... 0.252762878 Converting the step to Cartesian space: Initial RMS(Int)= 0.0231707350 Transforming coordinates: Iter 0: RMS(Cart)= 0.0371344450 RMS(Int)= 1.1493160614 done Storing new coordinates .... done The predicted energy change is .... -0.000343125 Previously predicted energy change .... -0.000707048 Actually observed energy change .... -0.000895464 Ratio of predicted to observed change .... 1.266482134 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008954641 0.0000050000 NO RMS gradient 0.0006938346 0.0001000000 NO MAX gradient 0.0021381467 0.0003000000 NO RMS step 0.0231707350 0.0020000000 NO MAX step 0.0773220137 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0037 Max(Angles) 0.58 Max(Dihed) 4.43 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,N 0) 1.4130 -0.001713 0.0013 1.4143 2. B(N 2,C 1) 1.4001 -0.001670 -0.0002 1.3999 3. B(C 3,N 0) 1.4237 -0.000997 0.0010 1.4247 4. B(C 4,C 3) 1.4376 -0.000913 0.0008 1.4383 5. B(C 5,C 4) 1.3941 -0.000810 0.0009 1.3951 6. B(C 5,N 2) 1.3770 -0.000852 -0.0012 1.3758 7. B(N 6,C 4) 1.3865 -0.001429 0.0027 1.3892 8. B(C 7,N 6) 1.3642 -0.001573 0.0008 1.3650 9. B(N 8,C 7) 1.3344 -0.001140 0.0004 1.3348 10. B(N 8,C 5) 1.3590 -0.002138 0.0024 1.3614 11. B(C 9,N 2) 1.4559 -0.001126 0.0018 1.4577 12. B(O 10,C 1) 1.2262 0.000657 -0.0001 1.2261 13. B(O 11,C 3) 1.2339 0.001599 -0.0005 1.2335 14. B(C 12,N 6) 1.4516 -0.000837 0.0009 1.4525 15. B(C 13,N 0) 1.4584 -0.001683 0.0037 1.4621 16. B(H 14,C 7) 1.0989 0.000274 -0.0001 1.0988 17. B(H 15,C 9) 1.1049 0.000115 -0.0001 1.1048 18. B(H 16,C 9) 1.1049 0.000298 -0.0004 1.1045 19. B(H 17,C 9) 1.1110 0.000535 -0.0008 1.1103 20. B(H 18,C 12) 1.1056 0.000154 -0.0002 1.1054 21. B(H 19,C 12) 1.1090 0.000320 -0.0004 1.1086 22. B(H 20,C 12) 1.1063 0.000318 -0.0004 1.1059 23. B(H 21,C 13) 1.1044 0.000152 -0.0002 1.1042 24. B(H 22,C 13) 1.1107 0.000475 -0.0005 1.1101 25. B(H 23,C 13) 1.1045 0.000342 -0.0006 1.1039 26. A(C 3,N 0,C 13) 116.55 -0.001364 0.10 116.65 27. A(C 1,N 0,C 13) 115.55 -0.000520 0.00 115.56 28. A(C 1,N 0,C 3) 127.70 0.001854 0.23 127.93 29. A(N 0,C 1,N 2) 116.18 -0.001554 -0.02 116.16 30. A(N 0,C 1,O 10) 122.00 0.000776 -0.02 121.98 31. A(N 2,C 1,O 10) 121.81 0.000779 0.03 121.84 32. A(C 1,N 2,C 9) 118.13 -0.001042 0.54 118.67 33. A(C 1,N 2,C 5) 120.01 0.001016 0.53 120.54 34. A(C 5,N 2,C 9) 120.90 -0.000153 0.56 121.46 35. A(N 0,C 3,C 4) 110.56 -0.001026 0.02 110.58 36. A(N 0,C 3,O 11) 122.39 0.000658 -0.00 122.39 37. A(C 4,C 3,O 11) 127.05 0.000367 -0.05 127.00 38. A(C 3,C 4,N 6) 131.15 -0.000199 0.10 131.25 39. A(C 3,C 4,C 5) 123.78 0.000047 0.01 123.79 40. A(C 5,C 4,N 6) 105.08 0.000151 -0.11 104.96 41. A(N 2,C 5,C 4) 121.30 -0.000405 -0.07 121.23 42. A(C 4,C 5,N 8) 111.85 0.000640 -0.00 111.84 43. A(N 2,C 5,N 8) 126.84 -0.000236 0.08 126.92 44. A(C 7,N 6,C 12) 128.04 0.000435 0.07 128.11 45. A(C 4,N 6,C 12) 126.32 0.000723 -0.19 126.13 46. A(C 4,N 6,C 7) 105.60 -0.001156 0.12 105.72 47. A(N 8,C 7,H 14) 124.43 -0.001583 0.58 125.01 48. A(N 6,C 7,H 14) 121.68 -0.000033 -0.50 121.17 49. A(N 6,C 7,N 8) 113.89 0.001616 -0.08 113.81 50. A(C 5,N 8,C 7) 103.58 -0.001252 0.08 103.65 51. A(H 15,C 9,H 17) 108.25 0.000174 -0.15 108.11 52. A(N 2,C 9,H 17) 111.24 0.000164 -0.20 111.04 53. A(H 15,C 9,H 16) 110.89 -0.000096 0.40 111.29 54. A(N 2,C 9,H 16) 108.01 -0.000482 0.03 108.04 55. A(H 16,C 9,H 17) 109.37 0.000217 -0.08 109.28 56. A(N 2,C 9,H 15) 109.10 0.000023 0.01 109.11 57. A(H 19,C 12,H 20) 109.43 0.000106 0.06 109.49 58. A(H 18,C 12,H 20) 110.09 0.000072 0.16 110.25 59. A(N 6,C 12,H 20) 108.89 -0.000313 -0.03 108.86 60. A(H 18,C 12,H 19) 107.80 0.000052 -0.05 107.75 61. A(N 6,C 12,H 19) 110.87 0.000161 -0.06 110.81 62. A(N 6,C 12,H 18) 109.76 -0.000071 -0.08 109.67 63. A(H 21,C 13,H 23) 111.64 -0.000203 0.56 112.20 64. A(N 0,C 13,H 23) 107.82 -0.000138 -0.14 107.69 65. A(H 21,C 13,H 22) 108.33 0.000190 -0.23 108.10 66. A(N 0,C 13,H 22) 111.31 0.000544 -0.17 111.14 67. A(H 22,C 13,H 23) 108.64 -0.000027 -0.04 108.59 68. A(N 0,C 13,H 21) 109.13 -0.000358 0.03 109.15 69. D(N 2,C 1,N 0,C 13) -177.30 0.000028 -0.77 -178.07 70. D(O 10,C 1,N 0,C 3) -173.18 0.000573 -3.64 -176.82 71. D(O 10,C 1,N 0,C 13) 1.58 0.000080 -0.50 1.09 72. D(N 2,C 1,N 0,C 3) 7.94 0.000520 -3.92 4.02 73. D(C 5,N 2,C 1,O 10) 173.47 -0.000629 3.84 177.31 74. D(C 5,N 2,C 1,N 0) -7.64 -0.000576 4.11 -3.53 75. D(C 9,N 2,C 1,N 0) -176.56 0.000477 -2.04 -178.60 76. D(C 9,N 2,C 1,O 10) 4.55 0.000425 -2.31 2.24 77. D(O 11,C 3,N 0,C 13) 0.98 -0.000221 0.39 1.37 78. D(O 11,C 3,N 0,C 1) 175.70 -0.000678 3.55 179.24 79. D(C 4,C 3,N 0,C 1) -4.18 -0.000212 1.67 -2.52 80. D(C 4,C 3,N 0,C 13) -178.90 0.000244 -1.49 -180.39 81. D(N 6,C 4,C 3,N 0) -179.69 -0.000288 0.87 -178.82 82. D(C 5,C 4,C 3,O 11) -179.52 0.000339 -1.80 -181.32 83. D(C 5,C 4,C 3,N 0) 0.36 -0.000153 0.23 0.59 84. D(N 6,C 4,C 3,O 11) 0.44 0.000204 -1.16 -0.72 85. D(N 8,C 5,C 4,N 6) 0.24 0.000141 -0.50 -0.27 86. D(N 8,C 5,C 4,C 3) -179.80 0.000036 -0.00 -179.80 87. D(N 2,C 5,C 4,C 3) -0.74 -0.000008 0.34 -0.39 88. D(N 8,C 5,N 2,C 9) -7.91 -0.000734 4.12 -3.79 89. D(N 2,C 5,C 4,N 6) 179.30 0.000097 -0.16 179.14 90. D(N 8,C 5,N 2,C 1) -176.51 0.000444 -2.19 -178.70 91. D(C 4,C 5,N 2,C 9) 173.19 -0.000692 3.72 176.90 92. D(C 4,C 5,N 2,C 1) 4.58 0.000486 -2.59 1.99 93. D(C 12,N 6,C 4,C 5) 177.93 -0.000066 0.13 178.06 94. D(C 12,N 6,C 4,C 3) -2.03 0.000050 -0.43 -2.46 95. D(C 7,N 6,C 4,C 5) -0.14 -0.000132 0.51 0.37 96. D(C 7,N 6,C 4,C 3) 179.89 -0.000016 -0.04 179.85 97. D(H 14,C 7,N 6,C 4) -179.93 0.000030 -0.11 -180.04 98. D(N 8,C 7,N 6,C 12) -178.02 0.000019 0.06 -177.96 99. D(N 8,C 7,N 6,C 4) 0.01 0.000093 -0.33 -0.32 100. D(H 14,C 7,N 6,C 12) 2.04 -0.000045 0.28 2.32 101. D(C 5,N 8,C 7,H 14) -179.94 0.000058 -0.20 -180.13 102. D(C 5,N 8,C 7,N 6) 0.13 -0.000009 0.01 0.14 103. D(C 7,N 8,C 5,C 4) -0.23 -0.000081 0.31 0.09 104. D(C 7,N 8,C 5,N 2) -179.22 -0.000033 -0.06 -179.28 105. D(H 17,C 9,N 2,C 1) 75.92 -0.000198 1.99 77.92 106. D(H 16,C 9,N 2,C 5) 27.14 0.000789 -4.43 22.71 107. D(H 16,C 9,N 2,C 1) -164.04 -0.000140 1.79 -162.26 108. D(H 15,C 9,N 2,C 5) 147.76 0.000400 -3.92 143.84 109. D(H 15,C 9,N 2,C 1) -43.43 -0.000530 2.29 -41.14 110. D(H 20,C 12,N 6,C 4) 166.30 -0.000118 0.42 166.73 111. D(H 19,C 12,N 6,C 7) 104.40 -0.000034 -0.01 104.39 112. D(H 19,C 12,N 6,C 4) -73.25 -0.000087 0.44 -72.81 113. D(H 18,C 12,N 6,C 7) -136.62 0.000085 -0.16 -136.78 114. D(H 18,C 12,N 6,C 4) 45.73 0.000032 0.29 46.02 115. D(H 23,C 13,N 0,C 1) 159.30 -0.000389 0.85 160.15 116. D(H 22,C 13,N 0,C 3) 93.73 -0.000454 3.40 97.12 117. D(H 22,C 13,N 0,C 1) -81.64 -0.000190 0.61 -81.03 118. D(H 21,C 13,N 0,C 3) -146.77 -0.000113 3.03 -143.74 119. D(H 21,C 13,N 0,C 1) 37.86 0.000151 0.24 38.10 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.113 %) Internal coordinates : 0.000 s ( 0.142 %) B/P matrices and projection : 0.002 s ( 5.883 %) Hessian update/contruction : 0.023 s (85.295 %) Making the step : 0.001 s ( 4.716 %) Converting the step to Cartesian: 0.000 s ( 0.578 %) Storing new data : 0.000 s ( 0.182 %) Checking convergence : 0.000 s ( 0.225 %) Final printing : 0.001 s ( 2.856 %) Total time : 0.028 s Time for energy+gradient : 32.263 s Time for complete geometry iter : 32.320 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.532531 0.648028 -0.104932 C 1.707699 -0.753557 -0.174029 N 0.539297 -1.523985 -0.140324 C 0.317072 1.368961 0.073989 C -0.801780 0.466760 0.127123 C -0.685675 -0.920097 0.027590 N -2.163577 0.703843 0.265775 C -2.756586 -0.525504 0.248629 N -1.897163 -1.536450 0.104064 C 0.665661 -2.975679 -0.177431 O 2.817461 -1.265246 -0.273967 O 0.281489 2.600482 0.133172 C -2.793089 2.000399 0.446191 C 2.758357 1.440768 -0.185887 H -3.846036 -0.632831 0.342994 H 1.450001 -3.251866 -0.904810 H -0.314063 -3.396996 -0.464803 H 0.959790 -3.375674 0.815634 H -2.368840 2.723556 -0.274184 H -2.605722 2.390651 1.466785 H -3.882113 1.894395 0.285829 H 3.445210 0.972595 -0.912709 H 3.273091 1.483686 0.796774 H 2.475584 2.466463 -0.480175 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.896063 1.224595 -0.198292 1 C 6.0000 0 12.011 3.227083 -1.424017 -0.328867 2 N 7.0000 0 14.007 1.019124 -2.879914 -0.265175 3 C 6.0000 0 12.011 0.599179 2.586961 0.139819 4 C 6.0000 0 12.011 -1.515145 0.882049 0.240228 5 C 6.0000 0 12.011 -1.295738 -1.738732 0.052138 6 N 7.0000 0 14.007 -4.088567 1.330070 0.502242 7 C 6.0000 0 12.011 -5.209193 -0.993059 0.469841 8 N 7.0000 0 14.007 -3.585119 -2.903469 0.196653 9 C 6.0000 0 12.011 1.257917 -5.623218 -0.335295 10 O 8.0000 0 15.999 5.324230 -2.390969 -0.517723 11 O 8.0000 0 15.999 0.531937 4.914199 0.251659 12 C 6.0000 0 12.011 -5.278172 3.780206 0.843179 13 C 6.0000 0 12.011 5.212540 2.722656 -0.351275 14 H 1.0000 0 1.008 -7.267955 -1.195876 0.648164 15 H 1.0000 0 1.008 2.740105 -6.145137 -1.709843 16 H 1.0000 0 1.008 -0.593493 -6.419392 -0.878350 17 H 1.0000 0 1.008 1.813739 -6.379100 1.541326 18 H 1.0000 0 1.008 -4.476458 5.146775 -0.518133 19 H 1.0000 0 1.008 -4.924100 4.517675 2.771821 20 H 1.0000 0 1.008 -7.336131 3.579888 0.540138 21 H 1.0000 0 1.008 6.510504 1.837938 -1.724769 22 H 1.0000 0 1.008 6.185246 2.803760 1.505686 23 H 1.0000 0 1.008 4.678176 4.660940 -0.907399 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414177902213 0.00000000 0.00000000 N 2 1 0 1.399948902024 116.15940268 0.00000000 C 1 2 3 1.424463493486 127.83795691 4.04693000 C 4 1 2 1.438269495487 110.54500249 357.49783110 C 3 2 1 1.376020746215 120.29194322 356.48694043 N 5 4 1 1.389216506644 131.23864092 181.15095969 C 7 5 4 1.365008350826 105.71840915 179.84019049 N 8 7 5 1.334735127251 113.81397526 359.67554908 C 3 2 1 1.457655201863 118.36654878 181.39663837 O 2 1 3 1.226126287554 121.98509155 179.15183275 O 4 1 2 1.233455889823 122.40881839 179.26103208 C 7 5 4 1.452546977824 126.12575330 357.54459139 C 1 2 3 1.462067630881 115.51957467 181.94691775 H 8 7 5 1.098783245320 121.17390974 179.95642351 H 10 3 2 1.104785171744 109.10346094 318.87137492 H 10 3 2 1.104513441275 108.03622407 197.74867793 H 10 3 2 1.110264010921 111.03843364 77.92074068 H 13 7 5 1.105388511436 109.67447500 46.02358977 H 13 7 5 1.108609147666 110.81272962 287.19456883 H 13 7 5 1.105860901019 108.85736316 166.72717713 H 14 1 2 1.104184062728 109.15279612 38.10745135 H 14 1 2 1.110142071512 111.14291335 278.97190064 H 14 1 2 1.103910377672 107.68493440 160.14926430 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672408939825 0.00000000 0.00000000 N 2 1 0 2.645520026310 116.15940268 0.00000000 C 1 2 3 2.691845890457 127.83795691 4.04693000 C 4 1 2 2.717935453244 110.54500249 357.49783110 C 3 2 1 2.600302364939 120.29194322 356.48694043 N 5 4 1 2.625238738280 131.23864092 181.15095969 C 7 5 4 2.579491953577 105.71840915 179.84019049 N 8 7 5 2.522283851828 113.81397526 359.67554908 C 3 2 1 2.754569129207 118.36654878 181.39663837 O 2 1 3 2.317042889079 121.98509155 179.15183275 O 4 1 2 2.330893830038 122.40881839 179.26103208 C 7 5 4 2.744915984742 126.12575330 357.54459139 C 1 2 3 2.762907411636 115.51957467 181.94691775 H 8 7 5 2.076399414196 121.17390974 179.95642351 H 10 3 2 2.087741411413 109.10346094 318.87137492 H 10 3 2 2.087227915244 108.03622407 197.74867793 H 10 3 2 2.098094916990 111.03843364 77.92074068 H 13 7 5 2.088881558197 109.67447500 46.02358977 H 13 7 5 2.094967678649 110.81272962 287.19456883 H 13 7 5 2.089774245137 108.85736316 166.72717713 H 14 1 2 2.086605479996 109.15279612 38.10745135 H 14 1 2 2.097864484903 111.14291335 278.97190064 H 14 1 2 2.086088290194 107.68493440 160.14926430 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5620 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14124 la=0 lb=0: 1683 shell pairs la=1 lb=0: 2036 shell pairs la=1 lb=1: 646 shell pairs la=2 lb=0: 716 shell pairs la=2 lb=1: 450 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.00 MB left = 4085.00 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.454356789723 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.040e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116134 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1086705042594076 0.00e+00 1.97e-04 6.00e-03 2.72e-02 0.700 1.9 2 -679.1100082875530006 -1.34e-03 1.83e-04 5.84e-03 2.11e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1110317660593410 -1.02e-03 1.39e-04 4.54e-03 1.53e-02 0.700 1.5 4 -679.1117540718198597 -7.22e-04 3.38e-04 1.11e-02 1.09e-02 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1134392611311341 -1.69e-03 1.38e-05 4.08e-04 2.87e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -679.1134397037787949 -4.43e-07 2.66e-05 1.14e-03 9.99e-05 1.9 7 -679.1134369622052418 2.74e-06 1.97e-05 9.10e-04 3.31e-04 1.4 8 -679.1134402095458427 -3.25e-06 5.26e-06 1.75e-04 2.50e-05 1.4 9 -679.1134400712785464 1.38e-07 3.75e-06 1.39e-04 8.22e-05 1.4 10 -679.1134402284710632 -1.57e-07 1.65e-06 5.32e-05 5.30e-06 1.3 11 -679.1134402279860751 4.85e-10 9.47e-07 3.37e-05 9.98e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11344022898311 Eh -18479.61619 eV Components: Nuclear Repulsion : 924.45435678972308 Eh 25155.68194 eV Electronic Energy : -1603.56779701870619 Eh -43635.29813 eV One Electron Energy: -2758.67335425850388 Eh -75067.31832 eV Two Electron Energy: 1155.10555723979769 Eh 31432.02019 eV Virial components: Potential Energy : -1351.64554639262747 Eh -36780.14518 eV Kinetic Energy : 672.53210616364436 Eh 18300.52899 eV Virial Ratio : 2.00978590316361 DFT components: N(Alpha) : 51.000027159594 electrons N(Beta) : 51.000027159594 electrons N(Total) : 102.000054319188 electrons E(X) : -87.622661680407 Eh E(C) : -3.472391416416 Eh E(XC) : -91.095053096823 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8499e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3715e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.4699e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8695e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.9768e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5780e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029385892 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.142826121027 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000360463 0.000232901 -0.000026606 2 C : 0.000365670 -0.000157194 -0.000042851 3 N : 0.000147493 -0.000422905 -0.000047020 4 C : 0.000167858 0.000405039 0.000004183 5 C : -0.000393915 0.000001775 0.000034127 6 C : -0.000625371 -0.000092921 0.000049724 7 N : -0.000351225 -0.000003516 0.000031386 8 C : 0.000039787 -0.000111906 -0.000012373 9 N : -0.000413153 -0.000313044 0.000010606 10 C : 0.000108305 -0.000556749 -0.000033043 11 O : 0.000441886 -0.000202920 -0.000053562 12 O : 0.000136176 0.000527969 0.000004646 13 C : -0.000410486 0.000381449 0.000072750 14 C : 0.000435381 0.000286846 -0.000030704 15 H : -0.000093792 -0.000055712 0.000004519 16 H : 0.000031041 -0.000102077 -0.000022642 17 H : 0.000014902 -0.000128427 -0.000019010 18 H : 0.000031023 -0.000127885 0.000028856 19 H : -0.000088587 0.000099203 -0.000005924 20 H : -0.000093788 0.000092932 0.000053404 21 H : -0.000079162 0.000077130 0.000007337 22 H : 0.000095978 0.000037971 -0.000024135 23 H : 0.000105747 0.000058910 0.000027959 24 H : 0.000067767 0.000073131 -0.000011626 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 ... 0.0018176141 RMS gradient ... 0.0002142079 MAX gradient ... 0.0006253705 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.003218788 -0.002708542 -0.001132961 2 C : 0.001125192 -0.001024014 0.000231405 3 N : -0.000705395 0.003127300 -0.001291267 4 C : 0.001307697 0.000319939 0.003624608 5 C : 0.001774978 -0.000177610 -0.000879039 6 C : -0.000197140 -0.000811440 -0.000066997 7 N : -0.002541223 0.000185380 -0.000318279 8 C : 0.002119232 0.000257358 0.000143482 9 N : -0.000683329 -0.000579158 0.000224348 10 C : 0.000163252 -0.000308936 0.000298435 11 O : 0.000580722 -0.000135744 -0.000017972 12 O : -0.000117591 0.000887679 -0.001148463 13 C : 0.000070855 0.000108823 0.000010646 14 C : 0.000111907 0.000328313 -0.000590763 15 H : -0.000216638 0.000275769 0.000068627 16 H : 0.000096416 0.000079635 0.000181369 17 H : -0.000130662 0.000177029 -0.000138984 18 H : 0.000159103 0.000027796 0.000126512 19 H : 0.000192139 -0.000056033 -0.000002202 20 H : 0.000109131 0.000026541 0.000009859 21 H : -0.000029929 -0.000323730 -0.000056191 22 H : -0.000006145 -0.000431500 0.000290223 23 H : 0.000117253 0.000627179 0.000051009 24 H : -0.000081037 0.000127965 0.000382597 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000727031 0.0000753797 -0.0004222520 Norm of the Cartesian gradient ... 0.0083304187 RMS gradient ... 0.0009817493 MAX gradient ... 0.0036246078 ------- TIMINGS ------- Total SCF gradient time .... 11.815 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.457 sec ( 3.9%) RI-J Coulomb gradient .... 2.507 sec ( 21.2%) XC gradient .... 8.822 sec ( 74.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.142826121 Eh Current gradient norm .... 0.008330419 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 .... 0.985581867 Lowest eigenvalues of augmented Hessian: -0.000301225 0.005326759 0.013966523 0.014312355 0.015755712 Length of the computed step .... 0.171674464 The final length of the internal step .... 0.171674464 Converting the step to Cartesian space: Initial RMS(Int)= 0.0157373723 Transforming coordinates: Iter 0: RMS(Cart)= 0.0193036885 RMS(Int)= 0.9953650780 done Storing new coordinates .... done The predicted energy change is .... -0.000155052 Previously predicted energy change .... -0.000343125 Actually observed energy change .... -0.000351455 Ratio of predicted to observed change .... 1.024276022 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003514552 0.0000050000 NO RMS gradient 0.0004755412 0.0001000000 NO MAX gradient 0.0017951509 0.0003000000 NO RMS step 0.0157373723 0.0020000000 NO MAX step 0.0536800595 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.31 Max(Dihed) 3.08 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,N 0) 1.4142 -0.000706 0.0015 1.4157 2. B(N 2,C 1) 1.3999 -0.000985 0.0012 1.4011 3. B(C 3,N 0) 1.4245 -0.000619 0.0013 1.4258 4. B(C 4,C 3) 1.4383 -0.000298 0.0006 1.4389 5. B(C 5,C 4) 1.3953 0.000079 0.0002 1.3955 6. B(C 5,N 2) 1.3760 -0.000589 0.0001 1.3761 7. B(N 6,C 4) 1.3892 0.000971 -0.0000 1.3892 8. B(C 7,N 6) 1.3650 -0.000783 0.0012 1.3662 9. B(N 8,C 7) 1.3347 -0.000234 0.0004 1.3351 10. B(N 8,C 5) 1.3614 0.000173 0.0008 1.3622 11. B(C 9,N 2) 1.4577 0.000035 0.0007 1.4584 12. B(O 10,C 1) 1.2261 0.000584 -0.0004 1.2258 13. B(O 11,C 3) 1.2335 0.000835 -0.0007 1.2328 14. B(C 12,N 6) 1.4525 -0.000378 0.0009 1.4535 15. B(C 13,N 0) 1.4621 0.000467 0.0008 1.4629 16. B(H 14,C 7) 1.0988 0.000193 -0.0004 1.0984 17. B(H 15,C 9) 1.1048 -0.000068 0.0001 1.1049 18. B(H 16,C 9) 1.1045 0.000082 -0.0003 1.1042 19. B(H 17,C 9) 1.1103 0.000145 -0.0006 1.1097 20. B(H 18,C 12) 1.1054 0.000036 -0.0001 1.1052 21. B(H 19,C 12) 1.1086 0.000035 -0.0003 1.1083 22. B(H 20,C 12) 1.1059 0.000071 -0.0003 1.1055 23. B(H 21,C 13) 1.1042 -0.000015 -0.0001 1.1041 24. B(H 22,C 13) 1.1101 0.000124 -0.0004 1.1097 25. B(H 23,C 13) 1.1039 0.000040 -0.0003 1.1036 26. A(C 3,N 0,C 13) 116.61 -0.001601 0.27 116.88 27. A(C 1,N 0,C 13) 115.52 -0.000195 -0.01 115.51 28. A(C 1,N 0,C 3) 127.84 0.001795 -0.16 127.68 29. A(N 0,C 1,N 2) 116.16 -0.001655 0.31 116.47 30. A(N 0,C 1,O 10) 121.99 0.000687 -0.12 121.86 31. A(N 2,C 1,O 10) 121.85 0.000966 -0.14 121.71 32. A(C 1,N 2,C 9) 118.37 -0.000921 0.29 118.66 33. A(C 1,N 2,C 5) 120.29 0.001221 -0.05 120.24 34. A(C 5,N 2,C 9) 121.15 -0.000317 0.21 121.37 35. A(N 0,C 3,C 4) 110.55 -0.000923 0.20 110.74 36. A(N 0,C 3,O 11) 122.41 0.000420 -0.06 122.34 37. A(C 4,C 3,O 11) 127.02 0.000471 -0.09 126.93 38. A(C 3,C 4,N 6) 131.24 0.000233 0.01 131.25 39. A(C 3,C 4,C 5) 123.79 0.000026 0.01 123.79 40. A(C 5,C 4,N 6) 104.97 -0.000259 -0.02 104.95 41. A(N 2,C 5,C 4) 121.27 -0.000481 0.03 121.30 42. A(C 4,C 5,N 8) 111.84 0.000293 -0.05 111.79 43. A(N 2,C 5,N 8) 126.90 0.000189 0.01 126.90 44. A(C 7,N 6,C 12) 128.11 0.000324 -0.02 128.09 45. A(C 4,N 6,C 12) 126.13 0.000101 -0.10 126.02 46. A(C 4,N 6,C 7) 105.72 -0.000430 0.12 105.84 47. A(N 8,C 7,H 14) 125.01 -0.000174 0.27 125.28 48. A(N 6,C 7,H 14) 121.17 -0.000785 -0.10 121.08 49. A(N 6,C 7,N 8) 113.81 0.000958 -0.17 113.64 50. A(C 5,N 8,C 7) 103.66 -0.000564 0.12 103.78 51. A(H 15,C 9,H 17) 108.10 -0.000022 -0.05 108.06 52. A(N 2,C 9,H 17) 111.04 -0.000062 -0.08 110.96 53. A(H 15,C 9,H 16) 111.29 0.000174 0.14 111.43 54. A(N 2,C 9,H 16) 108.04 -0.000260 0.06 108.09 55. A(H 16,C 9,H 17) 109.29 0.000218 -0.09 109.19 56. A(N 2,C 9,H 15) 109.10 -0.000047 0.02 109.12 57. A(H 19,C 12,H 20) 109.49 0.000248 -0.03 109.46 58. A(H 18,C 12,H 20) 110.25 0.000263 0.02 110.27 59. A(N 6,C 12,H 20) 108.86 -0.000420 0.07 108.93 60. A(H 18,C 12,H 19) 107.75 0.000035 -0.02 107.72 61. A(N 6,C 12,H 19) 110.81 0.000061 -0.04 110.78 62. A(N 6,C 12,H 18) 109.67 -0.000176 0.00 109.68 63. A(H 21,C 13,H 23) 112.20 0.000445 0.13 112.33 64. A(N 0,C 13,H 23) 107.68 -0.000100 -0.04 107.65 65. A(H 21,C 13,H 22) 108.10 -0.000068 -0.10 108.00 66. A(N 0,C 13,H 22) 111.14 0.000609 -0.19 110.95 67. A(H 22,C 13,H 23) 108.59 -0.000499 0.13 108.72 68. A(N 0,C 13,H 21) 109.15 -0.000367 0.07 109.22 69. D(N 2,C 1,N 0,C 13) -178.05 0.000279 -1.34 -179.39 70. D(O 10,C 1,N 0,C 3) -176.80 0.000256 -2.41 -179.21 71. D(O 10,C 1,N 0,C 13) 1.10 0.000159 -0.67 0.42 72. D(N 2,C 1,N 0,C 3) 4.05 0.000376 -3.08 0.97 73. D(C 5,N 2,C 1,O 10) 177.33 0.000067 1.45 178.78 74. D(C 5,N 2,C 1,N 0) -3.51 -0.000055 2.11 -1.40 75. D(C 9,N 2,C 1,N 0) -178.60 0.000182 -1.27 -179.87 76. D(C 9,N 2,C 1,O 10) 2.24 0.000304 -1.93 0.31 77. D(O 11,C 3,N 0,C 13) 1.38 0.000529 -1.70 -0.32 78. D(O 11,C 3,N 0,C 1) 179.26 0.000458 0.02 179.28 79. D(C 4,C 3,N 0,C 1) -2.50 -0.000561 2.62 0.12 80. D(C 4,C 3,N 0,C 13) 179.62 -0.000490 0.91 180.52 81. D(N 6,C 4,C 3,N 0) -178.85 0.000454 -1.16 -180.01 82. D(C 5,C 4,C 3,O 11) 178.70 -0.000673 1.44 180.13 83. D(C 5,C 4,C 3,N 0) 0.56 0.000407 -1.38 -0.81 84. D(N 6,C 4,C 3,O 11) -0.71 -0.000626 1.65 0.94 85. D(N 8,C 5,C 4,N 6) -0.28 -0.000285 0.52 0.24 86. D(N 8,C 5,C 4,C 3) -179.82 -0.000250 0.69 -179.13 87. D(N 2,C 5,C 4,C 3) -0.42 -0.000212 0.70 0.28 88. D(N 8,C 5,N 2,C 9) -3.78 -0.000174 2.38 -1.40 89. D(N 2,C 5,C 4,N 6) 179.12 -0.000247 0.53 179.66 90. D(N 8,C 5,N 2,C 1) -178.73 0.000097 -1.11 -179.84 91. D(C 4,C 5,N 2,C 9) 176.92 -0.000218 2.37 179.28 92. D(C 4,C 5,N 2,C 1) 1.97 0.000053 -1.12 0.85 93. D(C 12,N 6,C 4,C 5) 178.05 0.000166 -0.37 177.68 94. D(C 12,N 6,C 4,C 3) -2.46 0.000126 -0.56 -3.01 95. D(C 7,N 6,C 4,C 5) 0.35 0.000279 -0.55 -0.20 96. D(C 7,N 6,C 4,C 3) 179.84 0.000239 -0.73 179.11 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000121 0.26 180.22 98. D(N 8,C 7,N 6,C 12) -177.97 -0.000080 0.19 -177.78 99. D(N 8,C 7,N 6,C 4) -0.32 -0.000204 0.36 0.03 100. D(H 14,C 7,N 6,C 12) 2.31 0.000003 0.10 2.41 101. D(C 5,N 8,C 7,H 14) 179.86 -0.000059 0.06 179.91 102. D(C 5,N 8,C 7,N 6) 0.15 0.000030 -0.02 0.13 103. D(C 7,N 8,C 5,C 4) 0.09 0.000165 -0.32 -0.23 104. D(C 7,N 8,C 5,N 2) -179.27 0.000129 -0.34 -179.61 105. D(H 17,C 9,N 2,C 1) 77.92 -0.000055 0.83 78.75 106. D(H 16,C 9,N 2,C 5) 22.70 0.000173 -2.65 20.06 107. D(H 16,C 9,N 2,C 1) -162.25 0.000012 0.70 -161.55 108. D(H 15,C 9,N 2,C 5) 143.83 0.000200 -2.43 141.39 109. D(H 15,C 9,N 2,C 1) -41.13 0.000039 0.92 -40.21 110. D(H 20,C 12,N 6,C 4) 166.73 0.000011 0.06 166.78 111. D(H 19,C 12,N 6,C 7) 104.39 -0.000071 0.24 104.62 112. D(H 19,C 12,N 6,C 4) -72.81 0.000086 0.04 -72.76 113. D(H 18,C 12,N 6,C 7) -136.79 -0.000101 0.19 -136.60 114. D(H 18,C 12,N 6,C 4) 46.02 0.000056 -0.01 46.01 115. D(H 23,C 13,N 0,C 1) 160.15 0.000040 1.09 161.24 116. D(H 22,C 13,N 0,C 3) 97.12 -0.000291 2.60 99.72 117. D(H 22,C 13,N 0,C 1) -81.03 -0.000277 1.11 -79.92 118. D(H 21,C 13,N 0,C 3) -143.75 -0.000235 2.41 -141.34 119. D(H 21,C 13,N 0,C 1) 38.11 -0.000221 0.92 39.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.492 %) Internal coordinates : 0.000 s ( 0.615 %) B/P matrices and projection : 0.004 s (56.420 %) Hessian update/contruction : 0.000 s ( 6.551 %) Making the step : 0.001 s (19.622 %) Converting the step to Cartesian: 0.000 s ( 2.307 %) Storing new data : 0.000 s ( 0.723 %) Checking convergence : 0.000 s ( 0.953 %) Final printing : 0.001 s (12.302 %) Total time : 0.007 s Time for energy+gradient : 31.876 s Time for complete geometry iter : 31.912 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.534797 0.651679 -0.098520 C 1.707141 -0.751397 -0.172070 N 0.541688 -1.526888 -0.111477 C 0.313128 1.371267 0.049030 C -0.803489 0.466879 0.123500 C -0.684673 -0.921365 0.042477 N -2.165186 0.702512 0.265306 C -2.759382 -0.527626 0.256139 N -1.896860 -1.537799 0.121343 C 0.665772 -2.978329 -0.180165 O 2.815619 -1.262054 -0.285995 O 0.275849 2.601665 0.115662 C -2.794619 2.001144 0.438234 C 2.763136 1.442355 -0.176758 H -3.848796 -0.631781 0.350262 H 1.435513 -3.240737 -0.928080 H -0.320038 -3.394266 -0.452893 H 0.980286 -3.396651 0.798337 H -2.373157 2.718793 -0.289023 H -2.602539 2.398896 1.454765 H -3.884200 1.894910 0.284074 H 3.443291 0.985053 -0.916598 H 3.285058 1.462601 0.802329 H 2.480264 2.473841 -0.448577 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.900346 1.231495 -0.186176 1 C 6.0000 0 12.011 3.226028 -1.419935 -0.325165 2 N 7.0000 0 14.007 1.023642 -2.885401 -0.210661 3 C 6.0000 0 12.011 0.591725 2.591319 0.092654 4 C 6.0000 0 12.011 -1.518374 0.882274 0.233381 5 C 6.0000 0 12.011 -1.293845 -1.741128 0.080270 6 N 7.0000 0 14.007 -4.091608 1.327555 0.501356 7 C 6.0000 0 12.011 -5.214477 -0.997068 0.484032 8 N 7.0000 0 14.007 -3.584547 -2.906018 0.229304 9 C 6.0000 0 12.011 1.258127 -5.628225 -0.340463 10 O 8.0000 0 15.999 5.320748 -2.384937 -0.540453 11 O 8.0000 0 15.999 0.521280 4.916433 0.218570 12 C 6.0000 0 12.011 -5.281064 3.781614 0.828141 13 C 6.0000 0 12.011 5.221569 2.725655 -0.334025 14 H 1.0000 0 1.008 -7.273171 -1.193894 0.661899 15 H 1.0000 0 1.008 2.712726 -6.124105 -1.753817 16 H 1.0000 0 1.008 -0.604785 -6.414234 -0.855844 17 H 1.0000 0 1.008 1.852472 -6.418740 1.508639 18 H 1.0000 0 1.008 -4.484616 5.137774 -0.546175 19 H 1.0000 0 1.008 -4.918086 4.533256 2.749107 20 H 1.0000 0 1.008 -7.340074 3.580860 0.536822 21 H 1.0000 0 1.008 6.506876 1.861480 -1.732119 22 H 1.0000 0 1.008 6.207860 2.763916 1.516182 23 H 1.0000 0 1.008 4.687020 4.674882 -0.847687 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415533395067 0.00000000 0.00000000 N 2 1 0 1.401191598344 116.42753447 0.00000000 C 1 2 3 1.425501557735 127.59489105 0.95075137 C 4 1 2 1.438851705325 110.68002462 0.12264407 C 3 2 1 1.376343669460 120.16331345 358.57572075 N 5 4 1 1.389190550246 131.25092835 180.04128869 C 7 5 4 1.366159354811 105.83787618 179.12126835 N 8 7 5 1.335126915946 113.63924303 0.04254563 C 3 2 1 1.458353162040 118.55618602 180.13560835 O 2 1 3 1.225754174868 121.86178883 179.82594483 O 4 1 2 1.232764404357 122.36680060 179.27933795 C 7 5 4 1.453456189637 126.02825911 356.99027127 C 1 2 3 1.462909547816 115.51307769 180.57231123 H 8 7 5 1.098421527409 121.07634075 180.22575043 H 10 3 2 1.104869000181 109.11929735 319.79927794 H 10 3 2 1.104177118849 108.09409763 198.46410642 H 10 3 2 1.109675141968 110.96353589 78.75128058 H 13 7 5 1.105238959104 109.67733321 46.01155309 H 13 7 5 1.108348900711 110.77579302 287.23324348 H 13 7 5 1.105548681486 108.92671836 166.78224949 H 14 1 2 1.104127702989 109.22136380 39.01275883 H 14 1 2 1.109696060008 110.95218507 280.06914786 H 14 1 2 1.103569450339 107.64554636 161.23352955 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674970450097 0.00000000 0.00000000 N 2 1 0 2.647868382022 116.42753447 0.00000000 C 1 2 3 2.693807547597 127.59489105 0.95075137 C 4 1 2 2.719035670390 110.68002462 0.12264407 C 3 2 1 2.600912601435 120.16331345 358.57572075 N 5 4 1 2.625189687796 131.25092835 180.04128869 C 7 5 4 2.581667035887 105.83787618 179.12126835 N 8 7 5 2.523024225164 113.63924303 0.04254563 C 3 2 1 2.755888082794 118.55618602 180.13560835 O 2 1 3 2.316339698012 121.86178883 179.82594483 O 4 1 2 2.329587111881 122.36680060 179.27933795 C 7 5 4 2.746634146067 126.02825911 356.99027127 C 1 2 3 2.764498404072 115.51307769 180.57231123 H 8 7 5 2.075715866406 121.07634075 180.22575043 H 10 3 2 2.087899824201 109.11929735 319.79927794 H 10 3 2 2.086592357968 108.09409763 198.46410642 H 10 3 2 2.096982115940 110.96353589 78.75128058 H 13 7 5 2.088598945246 109.67733321 46.01155309 H 13 7 5 2.094475883177 110.77579302 287.23324348 H 13 7 5 2.089184235727 108.92671836 166.78224949 H 14 1 2 2.086498975526 109.22136380 39.01275883 H 14 1 2 2.097021645306 110.95218507 280.06914786 H 14 1 2 2.085444030902 107.64554636 161.23352955 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5618 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14123 la=0 lb=0: 1683 shell pairs la=1 lb=0: 2036 shell pairs la=1 lb=1: 646 shell pairs la=2 lb=0: 716 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.00 MB left = 4085.00 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.060397266344 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.103e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116125 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.7 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1124323601322885 0.00e+00 1.82e-04 5.79e-03 9.82e-03 0.700 1.9 2 -679.1127481714845544 -3.16e-04 1.68e-04 5.08e-03 7.60e-03 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1129907609756629 -2.43e-04 1.30e-04 3.76e-03 5.52e-03 0.700 1.5 4 -679.1131623555309034 -1.72e-04 3.18e-04 8.94e-03 3.91e-03 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1135630150163252 -4.01e-04 9.31e-06 2.26e-04 1.50e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -679.1135632013110808 -1.86e-07 1.53e-05 6.07e-04 6.39e-05 2.0 7 -679.1135624803753217 7.21e-07 1.05e-05 5.02e-04 1.88e-04 1.4 8 -679.1135633664534907 -8.86e-07 3.42e-06 1.02e-04 1.77e-05 1.4 9 -679.1135633227218023 4.37e-08 2.22e-06 7.89e-05 4.86e-05 1.4 10 -679.1135633738208526 -5.11e-08 1.12e-06 2.97e-05 3.51e-06 1.3 11 -679.1135633765518378 -2.73e-09 6.02e-07 2.09e-05 6.83e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11356337646134 Eh -18479.61955 eV Components: Nuclear Repulsion : 924.06039726634435 Eh 25144.96175 eV Electronic Energy : -1603.17396064280570 Eh -43624.58130 eV One Electron Energy: -2757.89925847153791 Eh -75046.25410 eV Two Electron Energy: 1154.72529782873221 Eh 31421.67280 eV Virial components: Potential Energy : -1351.62959820645960 Eh -36779.71121 eV Kinetic Energy : 672.51603482999826 Eh 18300.09167 eV Virial Ratio : 2.00981021745917 DFT components: N(Alpha) : 51.000019949825 electrons N(Beta) : 51.000019949825 electrons N(Total) : 102.000039899650 electrons E(X) : -87.619386805469 Eh E(C) : -3.472044746485 Eh E(XC) : -91.091431551954 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.7310e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0942e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.0156e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5012e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.8297e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0955e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029368592 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.142931968584 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000361592 0.000233496 -0.000024814 2 C : 0.000366898 -0.000155941 -0.000043592 3 N : 0.000148893 -0.000424284 -0.000037521 4 C : 0.000166109 0.000405979 -0.000004360 5 C : -0.000379494 0.000010275 0.000033583 6 C : -0.000591626 -0.000103728 0.000047637 7 N : -0.000354591 0.000000282 0.000032563 8 C : -0.000005257 -0.000113942 -0.000006545 9 N : -0.000412444 -0.000313694 0.000016091 10 C : 0.000108709 -0.000557342 -0.000036169 11 O : 0.000441197 -0.000201937 -0.000056407 12 O : 0.000134580 0.000528163 -0.000000524 13 C : -0.000410150 0.000382079 0.000070801 14 C : 0.000435868 0.000285807 -0.000028800 15 H : -0.000095167 -0.000055839 0.000004992 16 H : 0.000031143 -0.000102518 -0.000023629 17 H : 0.000014937 -0.000128506 -0.000018821 18 H : 0.000030628 -0.000127017 0.000027718 19 H : -0.000088394 0.000099026 -0.000006448 20 H : -0.000093697 0.000093309 0.000053143 21 H : -0.000079301 0.000077089 0.000007093 22 H : 0.000095954 0.000038145 -0.000023959 23 H : 0.000106007 0.000058352 0.000028513 24 H : 0.000067605 0.000072746 -0.000010546 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 ... 0.0018046890 RMS gradient ... 0.0002126846 MAX gradient ... 0.0005916259 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001488366 -0.001305057 0.000955303 2 C : 0.001086681 -0.000846517 -0.000875257 3 N : -0.000267280 0.001601803 0.000688746 4 C : 0.000050604 0.001114677 -0.002404780 5 C : 0.001470864 0.000508271 -0.000143247 6 C : 0.000829918 -0.000600001 0.000338483 7 N : -0.001663904 -0.000275587 0.000618883 8 C : -0.000146305 -0.000734459 -0.000113674 9 N : -0.000727250 -0.000454046 -0.000186659 10 C : -0.000329133 -0.001028676 -0.000469839 11 O : -0.000035990 0.000126264 0.000111674 12 O : 0.000161350 -0.000252514 0.001066908 13 C : -0.000279209 0.000527416 0.000129096 14 C : 0.000924490 0.000968446 -0.000899244 15 H : -0.000078933 0.000624039 -0.000023261 16 H : 0.000136093 0.000162839 0.000295301 17 H : 0.000066881 0.000066967 0.000104415 18 H : -0.000012793 0.000125920 -0.000113235 19 H : 0.000191541 -0.000118791 0.000083884 20 H : 0.000061785 0.000000796 -0.000138009 21 H : 0.000136817 -0.000189394 0.000039222 22 H : -0.000053263 -0.000545471 0.000540597 23 H : 0.000002084 0.000537862 -0.000147354 24 H : -0.000036682 -0.000014785 0.000542049 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001173355 0.0000715547 -0.0004027969 Norm of the Cartesian gradient ... 0.0057743423 RMS gradient ... 0.0006805128 MAX gradient ... 0.0024047801 ------- TIMINGS ------- Total SCF gradient time .... 11.778 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.465 sec ( 3.9%) RI-J Coulomb gradient .... 2.524 sec ( 21.4%) XC gradient .... 8.760 sec ( 74.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.142931969 Eh Current gradient norm .... 0.005774342 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 .... 0.998899497 Lowest eigenvalues of augmented Hessian: -0.000087665 0.005122328 0.014011825 0.014364136 0.015756346 Length of the computed step .... 0.046953651 The final length of the internal step .... 0.046953651 Converting the step to Cartesian space: Initial RMS(Int)= 0.0043042341 Transforming coordinates: Iter 0: RMS(Cart)= 0.0078779418 RMS(Int)= 0.5747735526 done Storing new coordinates .... done The predicted energy change is .... -0.000043929 Previously predicted energy change .... -0.000155052 Actually observed energy change .... -0.000105848 Ratio of predicted to observed change .... 0.682660619 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001058476 0.0000050000 NO RMS gradient 0.0003349287 0.0001000000 NO MAX gradient 0.0013910942 0.0003000000 NO RMS step 0.0043042341 0.0020000000 NO MAX step 0.0169502037 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.18 Max(Dihed) 0.97 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,N 0) 1.4155 0.000346 -0.0001 1.4155 2. B(N 2,C 1) 1.4012 0.000212 0.0002 1.4014 3. B(C 3,N 0) 1.4255 0.000125 0.0001 1.4256 4. B(C 4,C 3) 1.4389 0.000249 -0.0001 1.4387 5. B(C 5,C 4) 1.3957 0.000488 -0.0004 1.3953 6. B(C 5,N 2) 1.3763 -0.000099 0.0004 1.3767 7. B(N 6,C 4) 1.3892 0.001391 -0.0012 1.3879 8. B(C 7,N 6) 1.3662 0.000086 0.0002 1.3663 9. B(N 8,C 7) 1.3351 0.000293 -0.0000 1.3351 10. B(N 8,C 5) 1.3622 0.001161 -0.0008 1.3614 11. B(C 9,N 2) 1.4584 0.000665 -0.0007 1.4577 12. B(O 10,C 1) 1.2258 -0.000096 -0.0000 1.2257 13. B(O 11,C 3) 1.2328 -0.000199 -0.0000 1.2327 14. B(C 12,N 6) 1.4535 0.000156 -0.0001 1.4534 15. B(C 13,N 0) 1.4629 0.001213 -0.0014 1.4615 16. B(H 14,C 7) 1.0984 0.000017 -0.0001 1.0983 17. B(H 15,C 9) 1.1049 -0.000141 0.0002 1.1050 18. B(H 16,C 9) 1.1042 -0.000113 0.0001 1.1043 19. B(H 17,C 9) 1.1097 -0.000152 0.0001 1.1098 20. B(H 18,C 12) 1.1052 -0.000062 0.0000 1.1053 21. B(H 19,C 12) 1.1083 -0.000117 0.0001 1.1085 22. B(H 20,C 12) 1.1055 -0.000120 0.0001 1.1057 23. B(H 21,C 13) 1.1041 -0.000172 0.0002 1.1043 24. B(H 22,C 13) 1.1097 -0.000118 0.0001 1.1098 25. B(H 23,C 13) 1.1036 -0.000135 0.0002 1.1037 26. A(C 3,N 0,C 13) 116.89 -0.000679 0.13 117.02 27. A(C 1,N 0,C 13) 115.51 0.000100 -0.00 115.51 28. A(C 1,N 0,C 3) 127.59 0.000580 -0.15 127.45 29. A(N 0,C 1,N 2) 116.43 -0.000672 0.13 116.56 30. A(N 0,C 1,O 10) 121.86 0.000216 -0.05 121.81 31. A(N 2,C 1,O 10) 121.71 0.000456 -0.09 121.62 32. A(C 1,N 2,C 9) 118.56 -0.000188 0.06 118.62 33. A(C 1,N 2,C 5) 120.16 0.000530 -0.10 120.06 34. A(C 5,N 2,C 9) 121.26 -0.000342 0.06 121.32 35. A(N 0,C 3,C 4) 110.68 -0.000285 0.06 110.74 36. A(N 0,C 3,O 11) 122.37 0.000083 -0.03 122.33 37. A(C 4,C 3,O 11) 126.95 0.000189 -0.04 126.91 38. A(C 3,C 4,N 6) 131.25 0.000293 -0.04 131.22 39. A(C 3,C 4,C 5) 123.79 0.000044 -0.01 123.78 40. A(C 5,C 4,N 6) 104.96 -0.000335 0.04 105.00 41. A(N 2,C 5,C 4) 121.33 -0.000198 0.04 121.37 42. A(C 4,C 5,N 8) 111.78 -0.000024 -0.02 111.76 43. A(N 2,C 5,N 8) 126.89 0.000222 -0.02 126.87 44. A(C 7,N 6,C 12) 128.09 0.000123 -0.04 128.06 45. A(C 4,N 6,C 12) 126.03 -0.000349 0.04 126.07 46. A(C 4,N 6,C 7) 105.84 0.000230 -0.01 105.83 47. A(N 8,C 7,H 14) 125.28 0.000621 -0.09 125.19 48. A(N 6,C 7,H 14) 121.08 -0.000671 0.14 121.21 49. A(N 6,C 7,N 8) 113.64 0.000050 -0.04 113.60 50. A(C 5,N 8,C 7) 103.79 0.000078 0.02 103.81 51. A(H 15,C 9,H 17) 108.05 -0.000027 0.03 108.09 52. A(N 2,C 9,H 17) 110.96 -0.000141 0.04 111.01 53. A(H 15,C 9,H 16) 111.43 0.000222 -0.08 111.34 54. A(N 2,C 9,H 16) 108.09 0.000068 -0.01 108.09 55. A(H 16,C 9,H 17) 109.20 0.000047 -0.01 109.19 56. A(N 2,C 9,H 15) 109.12 -0.000170 0.03 109.15 57. A(H 19,C 12,H 20) 109.46 0.000103 -0.04 109.43 58. A(H 18,C 12,H 20) 110.27 0.000280 -0.06 110.21 59. A(N 6,C 12,H 20) 108.93 -0.000219 0.04 108.97 60. A(H 18,C 12,H 19) 107.72 0.000005 0.01 107.73 61. A(N 6,C 12,H 19) 110.78 0.000048 -0.00 110.77 62. A(N 6,C 12,H 18) 109.68 -0.000210 0.04 109.72 63. A(H 21,C 13,H 23) 112.33 0.000631 -0.18 112.15 64. A(N 0,C 13,H 23) 107.65 -0.000006 0.01 107.65 65. A(H 21,C 13,H 22) 108.00 -0.000113 0.04 108.04 66. A(N 0,C 13,H 22) 110.95 0.000465 -0.06 110.89 67. A(H 22,C 13,H 23) 108.71 -0.000525 0.13 108.84 68. A(N 0,C 13,H 21) 109.22 -0.000434 0.07 109.29 69. D(N 2,C 1,N 0,C 13) -179.43 -0.000140 0.17 -179.26 70. D(O 10,C 1,N 0,C 3) -179.22 -0.000098 0.09 -179.13 71. D(O 10,C 1,N 0,C 13) 0.40 0.000011 -0.07 0.33 72. D(N 2,C 1,N 0,C 3) 0.95 -0.000249 0.33 1.28 73. D(C 5,N 2,C 1,O 10) 178.75 -0.000136 0.13 178.88 74. D(C 5,N 2,C 1,N 0) -1.42 0.000015 -0.10 -1.53 75. D(C 9,N 2,C 1,N 0) -179.86 -0.000002 -0.03 -179.89 76. D(C 9,N 2,C 1,O 10) 0.31 -0.000153 0.20 0.51 77. D(O 11,C 3,N 0,C 13) -0.34 -0.000585 0.75 0.41 78. D(O 11,C 3,N 0,C 1) 179.28 -0.000472 0.57 179.85 79. D(C 4,C 3,N 0,C 1) 0.12 0.000365 -0.38 -0.25 80. D(C 4,C 3,N 0,C 13) -179.49 0.000252 -0.20 -179.69 81. D(N 6,C 4,C 3,N 0) -179.96 -0.000447 0.53 -179.43 82. D(C 5,C 4,C 3,O 11) -179.88 0.000593 -0.76 -180.64 83. D(C 5,C 4,C 3,N 0) -0.77 -0.000294 0.26 -0.51 84. D(N 6,C 4,C 3,O 11) 0.93 0.000439 -0.49 0.44 85. D(N 8,C 5,C 4,N 6) 0.27 0.000267 -0.28 -0.01 86. D(N 8,C 5,C 4,C 3) -179.10 0.000143 -0.07 -179.17 87. D(N 2,C 5,C 4,C 3) 0.32 0.000120 -0.07 0.25 88. D(N 8,C 5,N 2,C 9) -1.41 0.000039 -0.11 -1.52 89. D(N 2,C 5,C 4,N 6) 179.69 0.000244 -0.28 179.41 90. D(N 8,C 5,N 2,C 1) -179.80 0.000018 -0.03 -179.83 91. D(C 4,C 5,N 2,C 9) 179.27 0.000067 -0.11 179.16 92. D(C 4,C 5,N 2,C 1) 0.87 0.000046 -0.03 0.85 93. D(C 12,N 6,C 4,C 5) 177.69 -0.000133 0.13 177.82 94. D(C 12,N 6,C 4,C 3) -3.01 0.000001 -0.10 -3.11 95. D(C 7,N 6,C 4,C 5) -0.18 -0.000239 0.24 0.06 96. D(C 7,N 6,C 4,C 3) 179.12 -0.000105 0.00 179.13 97. D(H 14,C 7,N 6,C 4) -179.77 0.000125 -0.15 -179.92 98. D(N 8,C 7,N 6,C 12) -177.77 0.000050 -0.02 -177.79 99. D(N 8,C 7,N 6,C 4) 0.04 0.000145 -0.12 -0.08 100. D(H 14,C 7,N 6,C 12) 2.42 0.000029 -0.05 2.37 101. D(C 5,N 8,C 7,H 14) 179.92 0.000037 -0.02 179.90 102. D(C 5,N 8,C 7,N 6) 0.12 0.000018 -0.05 0.06 103. D(C 7,N 8,C 5,C 4) -0.24 -0.000180 0.21 -0.03 104. D(C 7,N 8,C 5,N 2) -179.62 -0.000153 0.21 -179.41 105. D(H 17,C 9,N 2,C 1) 78.75 -0.000005 -0.31 78.44 106. D(H 16,C 9,N 2,C 5) 20.04 -0.000021 -0.20 19.84 107. D(H 16,C 9,N 2,C 1) -161.54 0.000011 -0.31 -161.84 108. D(H 15,C 9,N 2,C 5) 141.38 0.000189 -0.29 141.09 109. D(H 15,C 9,N 2,C 1) -40.20 0.000221 -0.40 -40.60 110. D(H 20,C 12,N 6,C 4) 166.78 -0.000030 0.05 166.83 111. D(H 19,C 12,N 6,C 7) 104.63 0.000116 -0.09 104.54 112. D(H 19,C 12,N 6,C 4) -72.77 -0.000012 0.03 -72.73 113. D(H 18,C 12,N 6,C 7) -136.59 0.000020 -0.05 -136.64 114. D(H 18,C 12,N 6,C 4) 46.01 -0.000108 0.07 46.08 115. D(H 23,C 13,N 0,C 1) 161.23 0.000097 0.79 162.02 116. D(H 22,C 13,N 0,C 3) 99.73 -0.000176 0.75 100.48 117. D(H 22,C 13,N 0,C 1) -79.93 -0.000278 0.92 -79.01 118. D(H 21,C 13,N 0,C 3) -141.32 -0.000306 0.80 -140.52 119. D(H 21,C 13,N 0,C 1) 39.01 -0.000408 0.97 39.98 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.760 %) Internal coordinates : 0.000 s ( 0.916 %) B/P matrices and projection : 0.002 s (36.536 %) Hessian update/contruction : 0.000 s ( 9.587 %) Making the step : 0.001 s (28.782 %) Converting the step to Cartesian: 0.000 s ( 3.285 %) Storing new data : 0.000 s ( 1.006 %) Checking convergence : 0.000 s ( 1.363 %) Final printing : 0.001 s (17.765 %) Total time : 0.004 s Time for energy+gradient : 31.598 s Time for complete geometry iter : 31.632 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.535340 0.652952 -0.096093 C 1.706274 -0.750234 -0.169658 N 0.541708 -1.527430 -0.110040 C 0.313215 1.370703 0.057393 C -0.803486 0.466382 0.128997 C -0.684575 -0.921303 0.045398 N -2.164387 0.702799 0.264851 C -2.759177 -0.527229 0.255481 N -1.896136 -1.537237 0.123312 C 0.666351 -2.978143 -0.179184 O 2.814410 -1.260806 -0.287125 O 0.273921 2.601548 0.113422 C -2.794467 2.001410 0.435008 C 2.763087 1.441719 -0.177010 H -3.848480 -0.633420 0.347699 H 1.431614 -3.240674 -0.931880 H -0.320591 -3.394699 -0.447246 H 0.985946 -3.396978 0.797591 H -2.371228 2.719290 -0.291056 H -2.606246 2.399439 1.452272 H -3.883691 1.895903 0.277123 H 3.435012 0.994397 -0.930630 H 3.294681 1.447460 0.797149 H 2.479506 2.476850 -0.434473 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.901371 1.233901 -0.181590 1 C 6.0000 0 12.011 3.224390 -1.417737 -0.320606 2 N 7.0000 0 14.007 1.023680 -2.886424 -0.207945 3 C 6.0000 0 12.011 0.591891 2.590254 0.108458 4 C 6.0000 0 12.011 -1.518368 0.881334 0.243768 5 C 6.0000 0 12.011 -1.293660 -1.741011 0.085790 6 N 7.0000 0 14.007 -4.090099 1.328098 0.500495 7 C 6.0000 0 12.011 -5.214089 -0.996319 0.482789 8 N 7.0000 0 14.007 -3.583178 -2.904957 0.233025 9 C 6.0000 0 12.011 1.259220 -5.627875 -0.338608 10 O 8.0000 0 15.999 5.318464 -2.382579 -0.542587 11 O 8.0000 0 15.999 0.517635 4.916214 0.214336 12 C 6.0000 0 12.011 -5.280777 3.782118 0.822046 13 C 6.0000 0 12.011 5.221478 2.724454 -0.334500 14 H 1.0000 0 1.008 -7.272573 -1.196991 0.657056 15 H 1.0000 0 1.008 2.705358 -6.123987 -1.760999 16 H 1.0000 0 1.008 -0.605829 -6.415052 -0.845172 17 H 1.0000 0 1.008 1.863169 -6.419357 1.507228 18 H 1.0000 0 1.008 -4.480972 5.138713 -0.550016 19 H 1.0000 0 1.008 -4.925092 4.534283 2.744397 20 H 1.0000 0 1.008 -7.339112 3.582738 0.523687 21 H 1.0000 0 1.008 6.491233 1.879139 -1.758637 22 H 1.0000 0 1.008 6.226045 2.735302 1.506393 23 H 1.0000 0 1.008 4.685588 4.680568 -0.821034 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415472379682 0.00000000 0.00000000 N 2 1 0 1.401357039514 116.56558059 0.00000000 C 1 2 3 1.425592123854 127.46138391 1.28201842 C 4 1 2 1.438730385559 110.74980968 359.73520981 C 3 2 1 1.376706522252 120.05646877 358.47654689 N 5 4 1 1.387949121639 131.21230594 180.56180655 C 7 5 4 1.366321052634 105.83231660 179.11782154 N 8 7 5 1.335074623017 113.59847222 359.92216953 C 3 2 1 1.457698660716 118.61153431 180.12311051 O 2 1 3 1.225744361053 121.80839326 179.59810059 O 4 1 2 1.232745943890 122.33839010 179.84704929 C 7 5 4 1.453390770256 126.06703360 356.88849634 C 1 2 3 1.461527861896 115.51070678 180.72493944 H 8 7 5 1.098344892309 121.21166927 180.07834859 H 10 3 2 1.105035213207 109.14522616 319.40931942 H 10 3 2 1.104277905188 108.08974711 198.16306175 H 10 3 2 1.109798119087 111.00589653 78.44053734 H 13 7 5 1.105283151735 109.71949306 46.08466496 H 13 7 5 1.108458775408 110.77335748 287.26497202 H 13 7 5 1.105652602437 108.97172242 166.83003169 H 14 1 2 1.104320765805 109.28698381 39.98015853 H 14 1 2 1.109779034169 110.89042154 280.98505129 H 14 1 2 1.103721973720 107.65161158 162.02231877 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674855147728 0.00000000 0.00000000 N 2 1 0 2.648181020525 116.56558059 0.00000000 C 1 2 3 2.693978692759 127.46138391 1.28201842 C 4 1 2 2.718806409258 110.74980968 359.73520981 C 3 2 1 2.601598293840 120.05646877 358.47654689 N 5 4 1 2.622843727713 131.21230594 180.56180655 C 7 5 4 2.581972600490 105.83231660 179.11782154 N 8 7 5 2.522925405850 113.59847222 359.92216953 C 3 2 1 2.754651254537 118.61153431 180.12311051 O 2 1 3 2.316321152589 121.80839326 179.59810059 O 4 1 2 2.329552226655 122.33839010 179.84704929 C 7 5 4 2.746510521353 126.06703360 356.88849634 C 1 2 3 2.761887396078 115.51070678 180.72493944 H 8 7 5 2.075571047056 121.21166927 180.07834859 H 10 3 2 2.088213921300 109.14522616 319.40931942 H 10 3 2 2.086782816546 108.08974711 198.16306175 H 10 3 2 2.097214509015 111.00589653 78.44053734 H 13 7 5 2.088682457217 109.71949306 46.08466496 H 13 7 5 2.094683516264 110.77335748 287.26497202 H 13 7 5 2.089380617864 108.97172242 166.83003169 H 14 1 2 2.086863811374 109.28698381 39.98015853 H 14 1 2 2.097178443747 110.89042154 280.98505129 H 14 1 2 2.085732258322 107.65161158 162.02231877 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5619 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14125 la=0 lb=0: 1684 shell pairs la=1 lb=0: 2035 shell pairs la=1 lb=1: 646 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.00 MB left = 4085.00 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.191864365818 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.097e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116130 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1134784397495423 0.00e+00 5.61e-05 2.01e-03 4.09e-03 0.700 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -679.1135187566214881 -4.03e-05 1.74e-04 6.23e-03 3.14e-03 1.5 *** Restarting incremental Fock matrix formation *** 3 -679.1136211475240998 -1.02e-04 2.84e-05 7.04e-04 1.12e-04 1.9 4 -679.1136217002135709 -5.53e-07 1.94e-05 7.03e-04 1.87e-04 1.4 5 -679.1136216624424833 3.78e-08 1.70e-05 4.64e-04 1.39e-04 1.4 6 -679.1136223830401377 -7.21e-07 7.86e-06 2.33e-04 3.80e-05 1.4 7 -679.1136222464394905 1.37e-07 6.74e-06 1.99e-04 9.15e-05 1.4 8 -679.1136224695767396 -2.23e-07 4.93e-06 1.13e-04 3.69e-05 1.4 9 -679.1136224080562442 6.15e-08 3.43e-06 9.20e-05 6.70e-05 1.4 10 -679.1136224970759940 -8.90e-08 1.24e-06 4.81e-05 9.69e-06 1.4 11 -679.1136224875922380 9.48e-09 7.63e-07 3.49e-05 1.74e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11362249938793 Eh -18479.62115 eV Components: Nuclear Repulsion : 924.19186436581799 Eh 25148.53916 eV Electronic Energy : -1603.30548686520592 Eh -43628.16031 eV One Electron Energy: -2758.16081372249027 Eh -75053.37138 eV Two Electron Energy: 1154.85532685728435 Eh 31425.21107 eV Virial components: Potential Energy : -1351.63569414171843 Eh -36779.87709 eV Kinetic Energy : 672.52207164233039 Eh 18300.25594 eV Virial Ratio : 2.00980124093319 DFT components: N(Alpha) : 51.000019121101 electrons N(Beta) : 51.000019121101 electrons N(Total) : 102.000038242202 electrons E(X) : -87.620905488877 Eh E(C) : -3.472179769477 Eh E(XC) : -91.093085258354 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.4838e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4938e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6314e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1423e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7439e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1083e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 17.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029372447 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.142994945965 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000361912 0.000233760 -0.000024502 2 C : 0.000366326 -0.000155465 -0.000043134 3 N : 0.000148766 -0.000424637 -0.000037530 4 C : 0.000165871 0.000405663 -0.000001869 5 C : -0.000384056 0.000007344 0.000034669 6 C : -0.000599514 -0.000100585 0.000048541 7 N : -0.000353131 -0.000001337 0.000032290 8 C : 0.000005803 -0.000113377 -0.000006946 9 N : -0.000412055 -0.000312852 0.000016444 10 C : 0.000108747 -0.000557462 -0.000036396 11 O : 0.000441021 -0.000201641 -0.000056976 12 O : 0.000134133 0.000528402 -0.000000948 13 C : -0.000410138 0.000382090 0.000069752 14 C : 0.000436263 0.000285573 -0.000029226 15 H : -0.000094950 -0.000055903 0.000004811 16 H : 0.000031090 -0.000102639 -0.000023826 17 H : 0.000015009 -0.000128492 -0.000018706 18 H : 0.000030679 -0.000126906 0.000027521 19 H : -0.000088260 0.000099020 -0.000006710 20 H : -0.000093789 0.000093347 0.000052844 21 H : -0.000079391 0.000077134 0.000006764 22 H : 0.000096090 0.000038522 -0.000024597 23 H : 0.000106056 0.000057781 0.000028055 24 H : 0.000067519 0.000072660 -0.000010324 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 ... 0.0018074775 RMS gradient ... 0.0002130133 MAX gradient ... 0.0005995142 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000314673 -0.000458412 0.000253911 2 C : 0.000670186 -0.000354159 -0.000435149 3 N : -0.000009041 0.000521247 0.000307848 4 C : -0.000054453 0.000611083 -0.000184840 5 C : 0.000401685 0.000255256 -0.000169601 6 C : 0.000269704 -0.000108142 -0.000002575 7 N : -0.000581705 -0.000262499 0.000175840 8 C : -0.000162575 -0.000569596 -0.000075840 9 N : -0.000196711 -0.000099661 0.000100146 10 C : -0.000330014 -0.000670945 -0.000309019 11 O : -0.000255358 0.000086596 -0.000030451 12 O : 0.000144641 -0.000332200 0.000156688 13 C : -0.000158330 0.000317575 0.000028386 14 C : 0.000415252 0.000552369 -0.000783195 15 H : -0.000029788 0.000393265 -0.000007910 16 H : 0.000122152 0.000134899 0.000176001 17 H : 0.000055868 0.000004500 0.000055113 18 H : -0.000040340 0.000068179 -0.000039356 19 H : 0.000091619 -0.000046237 0.000048457 20 H : 0.000047468 -0.000004353 -0.000066616 21 H : 0.000061199 -0.000066402 0.000021476 22 H : -0.000085777 -0.000461857 0.000384181 23 H : -0.000109675 0.000443734 0.000030669 24 H : 0.000048665 0.000045759 0.000365837 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001405518 0.0000835048 -0.0004098415 Norm of the Cartesian gradient ... 0.0024875504 RMS gradient ... 0.0002931606 MAX gradient ... 0.0007831950 ------- TIMINGS ------- Total SCF gradient time .... 11.755 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.458 sec ( 3.9%) RI-J Coulomb gradient .... 2.513 sec ( 21.4%) XC gradient .... 8.756 sec ( 74.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.142994946 Eh Current gradient norm .... 0.002487550 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 .... 0.994965364 Lowest eigenvalues of augmented Hessian: -0.000075995 0.004585178 0.009295681 0.014059917 0.015755082 Length of the computed step .... 0.100726508 The final length of the internal step .... 0.100726508 Converting the step to Cartesian space: Initial RMS(Int)= 0.0092335838 Transforming coordinates: Iter 0: RMS(Cart)= 0.0181146899 RMS(Int)= 0.9967376816 done Storing new coordinates .... done The predicted energy change is .... -0.000038383 Previously predicted energy change .... -0.000043929 Actually observed energy change .... -0.000062977 Ratio of predicted to observed change .... 1.433617582 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000629774 0.0000050000 NO RMS gradient 0.0001711129 0.0001000000 NO MAX gradient 0.0005402034 0.0003000000 NO RMS step 0.0092335838 0.0020000000 NO MAX step 0.0424749724 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.31 Max(Dihed) 2.43 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,N 0) 1.4155 0.000330 -0.0004 1.4151 2. B(N 2,C 1) 1.4014 0.000295 -0.0001 1.4012 3. B(C 3,N 0) 1.4256 0.000129 0.0000 1.4256 4. B(C 4,C 3) 1.4387 0.000176 -0.0002 1.4385 5. B(C 5,C 4) 1.3953 0.000168 -0.0004 1.3949 6. B(C 5,N 2) 1.3767 0.000069 0.0003 1.3770 7. B(N 6,C 4) 1.3879 0.000476 -0.0014 1.3866 8. B(C 7,N 6) 1.3663 0.000081 0.0002 1.3666 9. B(N 8,C 7) 1.3351 0.000097 0.0000 1.3351 10. B(N 8,C 5) 1.3614 0.000468 -0.0010 1.3604 11. B(C 9,N 2) 1.4577 0.000448 -0.0012 1.4565 12. B(O 10,C 1) 1.2257 -0.000264 0.0002 1.2259 13. B(O 11,C 3) 1.2327 -0.000329 0.0001 1.2329 14. B(C 12,N 6) 1.4534 0.000158 -0.0002 1.4532 15. B(C 13,N 0) 1.4615 0.000540 -0.0017 1.4598 16. B(H 14,C 7) 1.0983 -0.000009 -0.0001 1.0983 17. B(H 15,C 9) 1.1050 -0.000064 0.0002 1.1053 18. B(H 16,C 9) 1.1043 -0.000068 0.0002 1.1044 19. B(H 17,C 9) 1.1098 -0.000073 0.0001 1.1099 20. B(H 18,C 12) 1.1053 -0.000030 0.0001 1.1053 21. B(H 19,C 12) 1.1085 -0.000056 0.0001 1.1086 22. B(H 20,C 12) 1.1057 -0.000055 0.0001 1.1058 23. B(H 21,C 13) 1.1043 -0.000131 0.0004 1.1047 24. B(H 22,C 13) 1.1098 -0.000022 -0.0000 1.1098 25. B(H 23,C 13) 1.1037 -0.000052 0.0001 1.1039 26. A(C 3,N 0,C 13) 117.03 -0.000348 0.22 117.24 27. A(C 1,N 0,C 13) 115.51 0.000243 -0.06 115.45 28. A(C 1,N 0,C 3) 127.46 0.000106 -0.16 127.30 29. A(N 0,C 1,N 2) 116.57 -0.000225 0.20 116.76 30. A(N 0,C 1,O 10) 121.81 0.000142 -0.09 121.72 31. A(N 2,C 1,O 10) 121.62 0.000084 -0.09 121.53 32. A(C 1,N 2,C 9) 118.61 0.000052 0.03 118.64 33. A(C 1,N 2,C 5) 120.06 0.000148 -0.14 119.92 34. A(C 5,N 2,C 9) 121.31 -0.000199 0.07 121.38 35. A(N 0,C 3,C 4) 110.75 -0.000007 0.07 110.82 36. A(N 0,C 3,O 11) 122.34 -0.000129 0.00 122.34 37. A(C 4,C 3,O 11) 126.91 0.000136 -0.06 126.85 38. A(C 3,C 4,N 6) 131.21 0.000150 -0.06 131.15 39. A(C 3,C 4,C 5) 123.78 -0.000003 -0.00 123.78 40. A(C 5,C 4,N 6) 105.00 -0.000146 0.06 105.06 41. A(N 2,C 5,C 4) 121.37 -0.000018 0.05 121.42 42. A(C 4,C 5,N 8) 111.76 -0.000016 -0.03 111.73 43. A(N 2,C 5,N 8) 126.87 0.000034 -0.02 126.85 44. A(C 7,N 6,C 12) 128.06 0.000096 -0.06 128.00 45. A(C 4,N 6,C 12) 126.07 -0.000250 0.07 126.13 46. A(C 4,N 6,C 7) 105.83 0.000155 -0.01 105.82 47. A(N 8,C 7,H 14) 125.19 0.000436 -0.13 125.06 48. A(N 6,C 7,H 14) 121.21 -0.000372 0.18 121.40 49. A(N 6,C 7,N 8) 113.60 -0.000063 -0.05 113.55 50. A(C 5,N 8,C 7) 103.81 0.000071 0.03 103.84 51. A(H 15,C 9,H 17) 108.08 0.000009 0.03 108.12 52. A(N 2,C 9,H 17) 111.01 -0.000092 0.06 111.07 53. A(H 15,C 9,H 16) 111.34 0.000142 -0.12 111.23 54. A(N 2,C 9,H 16) 108.09 0.000113 -0.03 108.06 55. A(H 16,C 9,H 17) 109.19 0.000002 -0.01 109.17 56. A(N 2,C 9,H 15) 109.15 -0.000175 0.07 109.22 57. A(H 19,C 12,H 20) 109.43 0.000051 -0.05 109.38 58. A(H 18,C 12,H 20) 110.21 0.000117 -0.09 110.12 59. A(N 6,C 12,H 20) 108.97 -0.000065 0.05 109.03 60. A(H 18,C 12,H 19) 107.73 -0.000003 0.02 107.76 61. A(N 6,C 12,H 19) 110.77 -0.000008 0.00 110.77 62. A(N 6,C 12,H 18) 109.72 -0.000089 0.06 109.78 63. A(H 21,C 13,H 23) 112.15 0.000444 -0.31 111.84 64. A(N 0,C 13,H 23) 107.65 0.000154 -0.05 107.60 65. A(H 21,C 13,H 22) 108.04 0.000049 0.01 108.05 66. A(N 0,C 13,H 22) 110.89 0.000178 -0.09 110.80 67. A(H 22,C 13,H 23) 108.84 -0.000403 0.27 109.11 68. A(N 0,C 13,H 21) 109.29 -0.000416 0.16 109.45 69. D(N 2,C 1,N 0,C 13) -179.28 -0.000001 -0.09 -179.36 70. D(O 10,C 1,N 0,C 3) -179.12 -0.000076 0.01 -179.11 71. D(O 10,C 1,N 0,C 13) 0.32 -0.000013 0.01 0.34 72. D(N 2,C 1,N 0,C 3) 1.28 -0.000064 -0.09 1.19 73. D(C 5,N 2,C 1,O 10) 178.88 0.000034 0.08 178.96 74. D(C 5,N 2,C 1,N 0) -1.52 0.000022 0.18 -1.34 75. D(C 9,N 2,C 1,N 0) -179.88 -0.000024 -0.09 -179.97 76. D(C 9,N 2,C 1,O 10) 0.52 -0.000012 -0.19 0.34 77. D(O 11,C 3,N 0,C 13) 0.41 -0.000131 0.60 1.01 78. D(O 11,C 3,N 0,C 1) 179.85 -0.000065 0.59 180.44 79. D(C 4,C 3,N 0,C 1) -0.26 0.000064 0.01 -0.26 80. D(C 4,C 3,N 0,C 13) -179.70 -0.000003 0.01 -179.69 81. D(N 6,C 4,C 3,N 0) -179.44 -0.000078 0.40 -179.04 82. D(C 5,C 4,C 3,O 11) 179.36 0.000103 -0.63 178.72 83. D(C 5,C 4,C 3,N 0) -0.52 -0.000033 -0.01 -0.54 84. D(N 6,C 4,C 3,O 11) 0.44 0.000057 -0.22 0.22 85. D(N 8,C 5,C 4,N 6) -0.01 0.000033 -0.17 -0.18 86. D(N 8,C 5,C 4,C 3) -179.17 -0.000005 0.15 -179.02 87. D(N 2,C 5,C 4,C 3) 0.25 0.000001 0.11 0.35 88. D(N 8,C 5,N 2,C 9) -1.52 0.000066 0.02 -1.50 89. D(N 2,C 5,C 4,N 6) 179.40 0.000039 -0.21 179.19 90. D(N 8,C 5,N 2,C 1) -179.82 0.000015 -0.25 -180.07 91. D(C 4,C 5,N 2,C 9) 179.16 0.000060 0.07 179.23 92. D(C 4,C 5,N 2,C 1) 0.86 0.000008 -0.19 0.66 93. D(C 12,N 6,C 4,C 5) 177.82 -0.000018 0.09 177.91 94. D(C 12,N 6,C 4,C 3) -3.11 0.000022 -0.26 -3.37 95. D(C 7,N 6,C 4,C 5) 0.05 -0.000049 0.21 0.27 96. D(C 7,N 6,C 4,C 3) 179.12 -0.000009 -0.14 178.98 97. D(H 14,C 7,N 6,C 4) -179.92 0.000033 -0.16 -180.08 98. D(N 8,C 7,N 6,C 12) -177.79 0.000031 -0.08 -177.86 99. D(N 8,C 7,N 6,C 4) -0.08 0.000053 -0.20 -0.27 100. D(H 14,C 7,N 6,C 12) 2.37 0.000012 -0.04 2.33 101. D(C 5,N 8,C 7,H 14) 179.90 -0.000013 0.06 179.96 102. D(C 5,N 8,C 7,N 6) 0.07 -0.000032 0.09 0.16 103. D(C 7,N 8,C 5,C 4) -0.03 -0.000002 0.05 0.02 104. D(C 7,N 8,C 5,N 2) -179.40 -0.000008 0.10 -179.31 105. D(H 17,C 9,N 2,C 1) 78.44 0.000029 -0.64 77.80 106. D(H 16,C 9,N 2,C 5) 19.83 -0.000005 -0.91 18.92 107. D(H 16,C 9,N 2,C 1) -161.84 0.000047 -0.64 -162.48 108. D(H 15,C 9,N 2,C 5) 141.08 0.000132 -1.03 140.04 109. D(H 15,C 9,N 2,C 1) -40.59 0.000184 -0.76 -41.35 110. D(H 20,C 12,N 6,C 4) 166.83 -0.000002 0.08 166.91 111. D(H 19,C 12,N 6,C 7) 104.54 0.000051 -0.10 104.44 112. D(H 19,C 12,N 6,C 4) -72.74 0.000014 0.05 -72.69 113. D(H 18,C 12,N 6,C 7) -136.64 -0.000015 -0.03 -136.67 114. D(H 18,C 12,N 6,C 4) 46.08 -0.000051 0.11 46.20 115. D(H 23,C 13,N 0,C 1) 162.02 0.000028 2.12 164.14 116. D(H 22,C 13,N 0,C 3) 100.49 -0.000207 2.37 102.86 117. D(H 22,C 13,N 0,C 1) -79.01 -0.000265 2.36 -76.65 118. D(H 21,C 13,N 0,C 3) -140.52 -0.000300 2.43 -138.08 119. D(H 21,C 13,N 0,C 1) 39.98 -0.000358 2.43 42.41 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.777 %) Internal coordinates : 0.000 s ( 0.866 %) B/P matrices and projection : 0.002 s (36.551 %) Hessian update/contruction : 0.000 s ( 9.277 %) Making the step : 0.001 s (29.050 %) Converting the step to Cartesian: 0.000 s ( 3.307 %) Storing new data : 0.000 s ( 0.999 %) Checking convergence : 0.000 s ( 1.398 %) Final printing : 0.001 s (17.776 %) Total time : 0.005 s Time for energy+gradient : 31.221 s Time for complete geometry iter : 31.255 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.535573 0.654677 -0.093358 C 1.704640 -0.748370 -0.166981 N 0.541959 -1.527919 -0.104940 C 0.312448 1.370587 0.061082 C -0.803769 0.466098 0.133472 C -0.684442 -0.921137 0.049515 N -2.163725 0.703494 0.263010 C -2.759112 -0.526531 0.254932 N -1.895464 -1.536319 0.124987 C 0.668009 -2.977236 -0.176185 O 2.813035 -1.258662 -0.285064 O 0.270357 2.601909 0.106660 C -2.794911 2.001851 0.429234 C 2.763622 1.439644 -0.175232 H -3.848182 -0.635620 0.345488 H 1.421368 -3.239712 -0.941167 H -0.322296 -3.394897 -0.430395 H 1.002086 -3.396890 0.795515 H -2.370730 2.719571 -0.296516 H -2.610666 2.401235 1.446833 H -3.883792 1.896583 0.268054 H 3.417738 1.018666 -0.959679 H 3.316224 1.408401 0.786655 H 2.478630 2.483278 -0.394618 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.901813 1.237160 -0.176420 1 C 6.0000 0 12.011 3.221303 -1.414215 -0.315548 2 N 7.0000 0 14.007 1.024155 -2.887349 -0.198308 3 C 6.0000 0 12.011 0.590441 2.590034 0.115428 4 C 6.0000 0 12.011 -1.518904 0.880797 0.252226 5 C 6.0000 0 12.011 -1.293408 -1.740696 0.093570 6 N 7.0000 0 14.007 -4.088848 1.329412 0.497016 7 C 6.0000 0 12.011 -5.213965 -0.994999 0.481751 8 N 7.0000 0 14.007 -3.581907 -2.903222 0.236192 9 C 6.0000 0 12.011 1.262353 -5.626161 -0.332941 10 O 8.0000 0 15.999 5.315866 -2.378527 -0.538693 11 O 8.0000 0 15.999 0.510901 4.916895 0.201557 12 C 6.0000 0 12.011 -5.281617 3.782951 0.811135 13 C 6.0000 0 12.011 5.222488 2.720532 -0.331141 14 H 1.0000 0 1.008 -7.272010 -1.201148 0.652878 15 H 1.0000 0 1.008 2.685996 -6.122168 -1.778548 16 H 1.0000 0 1.008 -0.609051 -6.415425 -0.813328 17 H 1.0000 0 1.008 1.893667 -6.419191 1.503305 18 H 1.0000 0 1.008 -4.480031 5.139245 -0.560334 19 H 1.0000 0 1.008 -4.933444 4.537676 2.734118 20 H 1.0000 0 1.008 -7.339304 3.584022 0.506548 21 H 1.0000 0 1.008 6.458589 1.924999 -1.813531 22 H 1.0000 0 1.008 6.266755 2.661492 1.486562 23 H 1.0000 0 1.008 4.683933 4.692715 -0.745720 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415112907621 0.00000000 0.00000000 N 2 1 0 1.401203750856 116.75398168 0.00000000 C 1 2 3 1.425628032359 127.30284155 1.19430694 C 4 1 2 1.438499673384 110.82030519 359.74151564 C 3 2 1 1.376990316760 119.92310900 358.65493905 N 5 4 1 1.386584806180 131.15562128 180.96009246 C 7 5 4 1.366569563976 105.82246699 178.97537247 N 8 7 5 1.335082553361 113.54792068 359.72243759 C 3 2 1 1.456531281008 118.66006157 180.03684971 O 2 1 3 1.225920715805 121.71760008 179.69691642 O 4 1 2 1.232883745504 122.33243989 180.44325800 C 7 5 4 1.453188806164 126.13276290 356.62382015 C 1 2 3 1.459787372876 115.44965920 180.63667904 H 8 7 5 1.098259930735 121.39605928 179.91772733 H 10 3 2 1.105278951591 109.21650137 318.64464323 H 10 3 2 1.104430299749 108.05657037 197.51905424 H 10 3 2 1.109917572444 111.06623767 77.80019018 H 13 7 5 1.105334733832 109.77653944 46.19694861 H 13 7 5 1.108584979912 110.77441547 287.31245500 H 13 7 5 1.105767928648 109.02512784 166.90560498 H 14 1 2 1.104738931944 109.45228618 42.41322520 H 14 1 2 1.109761953333 110.80243976 283.35146080 H 14 1 2 1.103867084158 107.59833258 164.14423476 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674175843981 0.00000000 0.00000000 N 2 1 0 2.647891346942 116.75398168 0.00000000 C 1 2 3 2.694046549999 127.30284155 1.19430694 C 4 1 2 2.718370426432 110.82030519 359.74151564 C 3 2 1 2.602134587738 119.92310900 358.65493905 N 5 4 1 2.620265545136 131.15562128 180.96009246 C 7 5 4 2.582442218867 105.82246699 178.97537247 N 8 7 5 2.522940392029 113.54792068 359.72243759 C 3 2 1 2.752445226595 118.66006157 180.03684971 O 2 1 3 2.316654414772 121.71760008 179.69691642 O 4 1 2 2.329812633966 122.33243989 180.44325800 C 7 5 4 2.746128864529 126.13276290 356.62382015 C 1 2 3 2.758598348492 115.44965920 180.63667904 H 8 7 5 2.075410492948 121.39605928 179.91772733 H 10 3 2 2.088674520095 109.21650137 318.64464323 H 10 3 2 2.087070800530 108.05657037 197.51905424 H 10 3 2 2.097440243146 111.06623767 77.80019018 H 13 7 5 2.088779933252 109.77653944 46.19694861 H 13 7 5 2.094922008212 110.77441547 287.31245500 H 13 7 5 2.089598552817 109.02512784 166.90560498 H 14 1 2 2.087654030855 109.45228618 42.41322520 H 14 1 2 2.097146165646 110.80243976 283.35146080 H 14 1 2 2.086006477309 107.59833258 164.14423476 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5619 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14125 la=0 lb=0: 1684 shell pairs la=1 lb=0: 2035 shell pairs la=1 lb=1: 646 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.00 MB left = 4085.00 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.384274123422 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.114e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116125 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1132239872753189 0.00e+00 6.49e-05 2.95e-03 9.90e-03 0.700 1.9 2 -679.1133496430501282 -1.26e-04 6.18e-05 2.71e-03 7.66e-03 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1134458971808954 -9.63e-05 4.85e-05 2.05e-03 5.56e-03 0.700 1.5 4 -679.1135139580948135 -6.81e-05 1.20e-04 4.93e-03 3.95e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1136734503655816 -1.59e-04 8.05e-06 3.41e-04 2.36e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -679.1136733540703290 9.63e-08 2.00e-05 9.83e-04 9.50e-05 2.0 7 -679.1136708116049476 2.54e-06 1.59e-05 7.36e-04 3.28e-04 1.4 8 -679.1136736304403030 -2.82e-06 3.91e-06 1.53e-04 1.77e-05 1.4 9 -679.1136735685676058 6.19e-08 2.92e-06 1.20e-04 5.34e-05 1.4 10 -679.1136736433069245 -7.47e-08 1.03e-06 4.24e-05 6.37e-06 1.3 11 -679.1136736368497395 6.46e-09 6.93e-07 2.97e-05 1.20e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11367364283262 Eh -18479.62255 eV Components: Nuclear Repulsion : 924.38427412342173 Eh 25153.77489 eV Electronic Energy : -1603.49794776625436 Eh -43633.39744 eV One Electron Energy: -2758.54252543987695 Eh -75063.75828 eV Two Electron Energy: 1155.04457767362260 Eh 31430.36085 eV Virial components: Potential Energy : -1351.64376187958646 Eh -36780.09662 eV Kinetic Energy : 672.53008823675384 Eh 18300.47408 eV Virial Ratio : 2.00978928009502 DFT components: N(Alpha) : 51.000018466842 electrons N(Beta) : 51.000018466842 electrons N(Total) : 102.000036933683 electrons E(X) : -87.622918767363 Eh E(C) : -3.472371892084 Eh E(XC) : -91.095290659448 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4572e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9736e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.9317e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3579e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1973e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2054e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 18.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029378944 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143052586775 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362220 0.000234106 -0.000024127 2 C : 0.000365459 -0.000154683 -0.000042589 3 N : 0.000148671 -0.000425107 -0.000036333 4 C : 0.000165219 0.000405580 -0.000000757 5 C : -0.000388921 0.000004149 0.000035516 6 C : -0.000606795 -0.000097578 0.000049355 7 N : -0.000351754 -0.000002811 0.000031990 8 C : 0.000016804 -0.000112680 -0.000006979 9 N : -0.000411594 -0.000312073 0.000016868 10 C : 0.000108993 -0.000557675 -0.000036461 11 O : 0.000440684 -0.000201034 -0.000056566 12 O : 0.000133485 0.000528955 -0.000002259 13 C : -0.000410224 0.000382075 0.000068429 14 C : 0.000437064 0.000284939 -0.000029271 15 H : -0.000094740 -0.000055999 0.000004692 16 H : 0.000031069 -0.000103078 -0.000024291 17 H : 0.000015120 -0.000128485 -0.000018187 18 H : 0.000030781 -0.000126451 0.000027177 19 H : -0.000088095 0.000098974 -0.000007056 20 H : -0.000093886 0.000093419 0.000052483 21 H : -0.000079516 0.000077164 0.000006385 22 H : 0.000096531 0.000039494 -0.000025865 23 H : 0.000106149 0.000056327 0.000027294 24 H : 0.000067276 0.000072472 -0.000009449 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 ... 0.0018102314 RMS gradient ... 0.0002133378 MAX gradient ... 0.0006067950 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001056099 0.000486264 -0.000096498 2 C : -0.000271609 0.000334118 -0.000642966 3 N : 0.000363337 -0.000829715 0.000256562 4 C : -0.000236848 -0.000175894 0.001214257 5 C : -0.000771747 -0.000010275 -0.000061649 6 C : -0.000157195 0.000341983 -0.000112849 7 N : 0.000702687 -0.000091034 -0.000255246 8 C : -0.000282524 -0.000320401 0.000191451 9 N : 0.000395903 0.000300467 0.000006340 10 C : -0.000227889 0.000007846 -0.000146733 11 O : -0.000277275 -0.000075454 0.000073754 12 O : 0.000141163 -0.000283375 -0.000445847 13 C : 0.000005519 -0.000001229 -0.000098478 14 C : -0.000217885 0.000004731 -0.000551684 15 H : 0.000026693 0.000077573 0.000014599 16 H : 0.000086885 0.000120011 0.000019721 17 H : 0.000021726 -0.000056360 0.000008669 18 H : -0.000111691 -0.000029416 0.000057355 19 H : -0.000037293 0.000036329 -0.000000792 20 H : 0.000013778 -0.000020062 0.000020295 21 H : -0.000020279 0.000087309 0.000005771 22 H : -0.000139068 -0.000336659 0.000176767 23 H : -0.000205406 0.000343504 0.000246883 24 H : 0.000142921 0.000089741 0.000120318 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002131026 0.0001210631 -0.0004201120 Norm of the Cartesian gradient ... 0.0027397999 RMS gradient ... 0.0003228885 MAX gradient ... 0.0012142567 ------- TIMINGS ------- Total SCF gradient time .... 11.800 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.456 sec ( 3.9%) RI-J Coulomb gradient .... 2.518 sec ( 21.3%) XC gradient .... 8.800 sec ( 74.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143052587 Eh Current gradient norm .... 0.002739800 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 .... 0.973820544 Lowest eigenvalues of augmented Hessian: -0.000120701 0.001928588 0.007090665 0.014060443 0.015755083 Length of the computed step .... 0.233429216 The final length of the internal step .... 0.233429216 Converting the step to Cartesian space: Initial RMS(Int)= 0.0213984211 Transforming coordinates: Iter 0: RMS(Cart)= 0.0408225858 RMS(Int)= 0.8143405377 Iter 5: RMS(Cart)= 0.0000001296 RMS(Int)= 0.0000000955 done Storing new coordinates .... done The predicted energy change is .... -0.000063639 Previously predicted energy change .... -0.000038383 Actually observed energy change .... -0.000057641 Ratio of predicted to observed change .... 1.501723066 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000576408 0.0000050000 NO RMS gradient 0.0001618065 0.0001000000 NO MAX gradient 0.0005325162 0.0003000000 NO RMS step 0.0213984211 0.0020000000 NO MAX step 0.1010842249 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0022 Max(Angles) 0.56 Max(Dihed) 5.79 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,N 0) 1.4151 0.000212 -0.0009 1.4142 2. B(N 2,C 1) 1.4012 0.000182 -0.0005 1.4007 3. B(C 3,N 0) 1.4256 0.000055 0.0000 1.4256 4. B(C 4,C 3) 1.4385 0.000011 -0.0003 1.4382 5. B(C 5,C 4) 1.3949 -0.000176 -0.0003 1.3946 6. B(C 5,N 2) 1.3770 0.000137 0.0003 1.3773 7. B(N 6,C 4) 1.3866 -0.000533 -0.0015 1.3851 8. B(C 7,N 6) 1.3666 0.000132 0.0003 1.3668 9. B(N 8,C 7) 1.3351 -0.000052 0.0000 1.3351 10. B(N 8,C 5) 1.3604 -0.000308 -0.0011 1.3593 11. B(C 9,N 2) 1.4565 -0.000061 -0.0016 1.4549 12. B(O 10,C 1) 1.2259 -0.000226 0.0004 1.2263 13. B(O 11,C 3) 1.2329 -0.000304 0.0004 1.2333 14. B(C 12,N 6) 1.4532 0.000093 -0.0004 1.4528 15. B(C 13,N 0) 1.4598 -0.000296 -0.0022 1.4576 16. B(H 14,C 7) 1.0983 -0.000033 -0.0001 1.0982 17. B(H 15,C 9) 1.1053 0.000021 0.0004 1.1057 18. B(H 16,C 9) 1.1044 -0.000003 0.0002 1.1047 19. B(H 17,C 9) 1.1099 0.000026 0.0001 1.1100 20. B(H 18,C 12) 1.1053 0.000007 0.0001 1.1054 21. B(H 19,C 12) 1.1086 0.000013 0.0002 1.1088 22. B(H 20,C 12) 1.1058 0.000013 0.0002 1.1059 23. B(H 21,C 13) 1.1047 -0.000084 0.0009 1.1056 24. B(H 22,C 13) 1.1098 0.000104 -0.0003 1.1095 25. B(H 23,C 13) 1.1039 0.000027 0.0002 1.1040 26. A(C 3,N 0,C 13) 117.25 0.000053 0.38 117.63 27. A(C 1,N 0,C 13) 115.45 0.000384 -0.19 115.26 28. A(C 1,N 0,C 3) 127.30 -0.000436 -0.20 127.10 29. A(N 0,C 1,N 2) 116.75 0.000321 0.22 116.98 30. A(N 0,C 1,O 10) 121.72 0.000049 -0.17 121.54 31. A(N 2,C 1,O 10) 121.53 -0.000370 -0.10 121.42 32. A(C 1,N 2,C 9) 118.66 0.000291 -0.01 118.65 33. A(C 1,N 2,C 5) 119.92 -0.000281 -0.21 119.71 34. A(C 5,N 2,C 9) 121.40 -0.000008 0.13 121.53 35. A(N 0,C 3,C 4) 110.82 0.000300 0.04 110.87 36. A(N 0,C 3,O 11) 122.33 -0.000351 0.07 122.40 37. A(C 4,C 3,O 11) 126.84 0.000047 -0.12 126.72 38. A(C 3,C 4,N 6) 131.16 -0.000017 -0.09 131.07 39. A(C 3,C 4,C 5) 123.77 -0.000096 0.01 123.78 40. A(C 5,C 4,N 6) 105.06 0.000113 0.07 105.13 41. A(N 2,C 5,C 4) 121.41 0.000193 0.04 121.45 42. A(C 4,C 5,N 8) 111.73 -0.000037 -0.04 111.69 43. A(N 2,C 5,N 8) 126.85 -0.000155 0.00 126.86 44. A(C 7,N 6,C 12) 128.00 0.000026 -0.10 127.90 45. A(C 4,N 6,C 12) 126.13 -0.000078 0.11 126.25 46. A(C 4,N 6,C 7) 105.82 0.000050 -0.02 105.80 47. A(N 8,C 7,H 14) 125.06 0.000185 -0.22 124.83 48. A(N 6,C 7,H 14) 121.40 0.000037 0.27 121.67 49. A(N 6,C 7,N 8) 113.55 -0.000222 -0.05 113.50 50. A(C 5,N 8,C 7) 103.84 0.000095 0.03 103.88 51. A(H 15,C 9,H 17) 108.12 0.000078 0.02 108.14 52. A(N 2,C 9,H 17) 111.07 0.000018 0.08 111.15 53. A(H 15,C 9,H 16) 111.23 0.000062 -0.20 111.03 54. A(N 2,C 9,H 16) 108.06 0.000119 -0.08 107.98 55. A(H 16,C 9,H 17) 109.17 -0.000079 -0.00 109.17 56. A(N 2,C 9,H 15) 109.22 -0.000199 0.17 109.39 57. A(H 19,C 12,H 20) 109.38 -0.000026 -0.07 109.30 58. A(H 18,C 12,H 20) 110.12 -0.000080 -0.12 110.00 59. A(N 6,C 12,H 20) 109.03 0.000124 0.06 109.08 60. A(H 18,C 12,H 19) 107.76 -0.000003 0.04 107.79 61. A(N 6,C 12,H 19) 110.77 -0.000078 0.02 110.79 62. A(N 6,C 12,H 18) 109.78 0.000060 0.08 109.85 63. A(H 21,C 13,H 23) 111.84 0.000192 -0.56 111.28 64. A(N 0,C 13,H 23) 107.60 0.000307 -0.18 107.42 65. A(H 21,C 13,H 22) 108.05 0.000235 -0.06 107.99 66. A(N 0,C 13,H 22) 110.80 -0.000089 -0.14 110.66 67. A(H 22,C 13,H 23) 109.11 -0.000248 0.56 109.67 68. A(N 0,C 13,H 21) 109.45 -0.000402 0.38 109.84 69. D(N 2,C 1,N 0,C 13) -179.36 0.000018 -0.02 -179.38 70. D(O 10,C 1,N 0,C 3) -179.11 0.000032 -0.63 -179.74 71. D(O 10,C 1,N 0,C 13) 0.33 0.000059 -0.47 -0.13 72. D(N 2,C 1,N 0,C 3) 1.19 -0.000009 -0.18 1.01 73. D(C 5,N 2,C 1,O 10) 178.96 0.000040 0.66 179.62 74. D(C 5,N 2,C 1,N 0) -1.35 0.000082 0.21 -1.13 75. D(C 9,N 2,C 1,N 0) -179.96 -0.000011 -0.38 -180.34 76. D(C 9,N 2,C 1,O 10) 0.34 -0.000053 0.07 0.41 77. D(O 11,C 3,N 0,C 13) 1.01 0.000194 0.52 1.53 78. D(O 11,C 3,N 0,C 1) -179.56 0.000223 0.68 -178.88 79. D(C 4,C 3,N 0,C 1) -0.26 -0.000089 0.22 -0.04 80. D(C 4,C 3,N 0,C 13) -179.69 -0.000118 0.06 -179.63 81. D(N 6,C 4,C 3,N 0) -179.04 0.000155 0.45 -178.59 82. D(C 5,C 4,C 3,O 11) 178.72 -0.000203 -0.78 177.95 83. D(C 5,C 4,C 3,N 0) -0.54 0.000129 -0.30 -0.83 84. D(N 6,C 4,C 3,O 11) 0.22 -0.000178 -0.03 0.19 85. D(N 8,C 5,C 4,N 6) -0.18 -0.000093 -0.19 -0.37 86. D(N 8,C 5,C 4,C 3) -179.02 -0.000072 0.40 -178.62 87. D(N 2,C 5,C 4,C 3) 0.35 -0.000070 0.37 0.72 88. D(N 8,C 5,N 2,C 9) -1.49 0.000053 0.25 -1.24 89. D(N 2,C 5,C 4,N 6) 179.19 -0.000091 -0.21 178.97 90. D(N 8,C 5,N 2,C 1) 179.93 -0.000046 -0.35 179.58 91. D(C 4,C 5,N 2,C 9) 179.24 0.000049 0.28 179.52 92. D(C 4,C 5,N 2,C 1) 0.66 -0.000050 -0.32 0.34 93. D(C 12,N 6,C 4,C 5) 177.91 0.000062 0.04 177.95 94. D(C 12,N 6,C 4,C 3) -3.38 0.000038 -0.61 -3.98 95. D(C 7,N 6,C 4,C 5) 0.26 0.000108 0.11 0.37 96. D(C 7,N 6,C 4,C 3) 178.98 0.000084 -0.54 178.44 97. D(H 14,C 7,N 6,C 4) 179.92 -0.000043 -0.18 179.74 98. D(N 8,C 7,N 6,C 12) -177.87 -0.000043 0.06 -177.81 99. D(N 8,C 7,N 6,C 4) -0.28 -0.000094 -0.01 -0.29 100. D(H 14,C 7,N 6,C 12) 2.33 0.000008 -0.11 2.22 101. D(C 5,N 8,C 7,H 14) 179.96 -0.000017 0.06 180.01 102. D(C 5,N 8,C 7,N 6) 0.16 0.000036 -0.11 0.06 103. D(C 7,N 8,C 5,C 4) 0.02 0.000037 0.19 0.21 104. D(C 7,N 8,C 5,N 2) -179.31 0.000031 0.22 -179.09 105. D(H 17,C 9,N 2,C 1) 77.80 0.000111 -1.55 76.25 106. D(H 16,C 9,N 2,C 5) 18.92 0.000010 -2.15 16.77 107. D(H 16,C 9,N 2,C 1) -162.48 0.000100 -1.56 -164.04 108. D(H 15,C 9,N 2,C 5) 140.05 0.000040 -2.34 137.71 109. D(H 15,C 9,N 2,C 1) -41.36 0.000130 -1.74 -43.09 110. D(H 20,C 12,N 6,C 4) 166.91 0.000030 0.08 166.98 111. D(H 19,C 12,N 6,C 7) 104.44 -0.000028 -0.06 104.38 112. D(H 19,C 12,N 6,C 4) -72.69 0.000029 0.03 -72.65 113. D(H 18,C 12,N 6,C 7) -136.67 -0.000042 0.05 -136.63 114. D(H 18,C 12,N 6,C 4) 46.20 0.000015 0.14 46.33 115. D(H 23,C 13,N 0,C 1) 164.14 -0.000101 5.08 169.22 116. D(H 22,C 13,N 0,C 3) 102.85 -0.000244 5.71 108.56 117. D(H 22,C 13,N 0,C 1) -76.65 -0.000265 5.56 -71.09 118. D(H 21,C 13,N 0,C 3) -138.09 -0.000263 5.79 -132.29 119. D(H 21,C 13,N 0,C 1) 42.41 -0.000284 5.65 48.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.723 %) Internal coordinates : 0.000 s ( 0.876 %) B/P matrices and projection : 0.002 s (35.494 %) Hessian update/contruction : 0.000 s ( 8.999 %) Making the step : 0.001 s (30.655 %) Converting the step to Cartesian: 0.000 s ( 3.700 %) Storing new data : 0.000 s ( 1.007 %) Checking convergence : 0.000 s ( 1.445 %) Final printing : 0.001 s (17.101 %) Total time : 0.005 s Time for energy+gradient : 31.418 s Time for complete geometry iter : 31.452 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.535491 0.657097 -0.087174 C 1.702518 -0.745512 -0.156939 N 0.542659 -1.528200 -0.092169 C 0.310753 1.371293 0.062801 C -0.804254 0.466198 0.139591 C -0.684313 -0.920723 0.057302 N -2.163380 0.704991 0.258841 C -2.759608 -0.524894 0.249734 N -1.894881 -1.534835 0.128304 C 0.671676 -2.975382 -0.168045 O 2.811198 -1.254284 -0.282695 O 0.263880 2.603277 0.093594 C -2.796747 2.002635 0.418771 C 2.765293 1.434869 -0.172126 H -3.848526 -0.638347 0.335449 H 1.398955 -3.238141 -0.958312 H -0.325363 -3.395297 -0.391346 H 1.037559 -3.395689 0.791955 H -2.370401 2.720322 -0.305850 H -2.620081 2.403997 1.437122 H -3.884780 1.897028 0.251157 H 3.377347 1.077508 -1.020730 H 3.364823 1.321706 0.754515 H 2.478781 2.493083 -0.302448 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.901657 1.241734 -0.164736 1 C 6.0000 0 12.011 3.217293 -1.408814 -0.296572 2 N 7.0000 0 14.007 1.025476 -2.887879 -0.174175 3 C 6.0000 0 12.011 0.587238 2.591368 0.118677 4 C 6.0000 0 12.011 -1.519820 0.880987 0.263788 5 C 6.0000 0 12.011 -1.293165 -1.739914 0.108285 6 N 7.0000 0 14.007 -4.088196 1.332239 0.489138 7 C 6.0000 0 12.011 -5.214903 -0.991906 0.471929 8 N 7.0000 0 14.007 -3.580806 -2.900418 0.242459 9 C 6.0000 0 12.011 1.269285 -5.622657 -0.317558 10 O 8.0000 0 15.999 5.312395 -2.370254 -0.534216 11 O 8.0000 0 15.999 0.498662 4.919481 0.176867 12 C 6.0000 0 12.011 -5.285086 3.784432 0.791362 13 C 6.0000 0 12.011 5.225646 2.711510 -0.325270 14 H 1.0000 0 1.008 -7.272660 -1.206302 0.633906 15 H 1.0000 0 1.008 2.643641 -6.119200 -1.810947 16 H 1.0000 0 1.008 -0.614847 -6.416182 -0.739536 17 H 1.0000 0 1.008 1.960702 -6.416923 1.496578 18 H 1.0000 0 1.008 -4.479409 5.140663 -0.577973 19 H 1.0000 0 1.008 -4.951236 4.542896 2.715766 20 H 1.0000 0 1.008 -7.341171 3.584864 0.474617 21 H 1.0000 0 1.008 6.382261 2.036195 -1.928900 22 H 1.0000 0 1.008 6.358595 2.497662 1.425827 23 H 1.0000 0 1.008 4.684218 4.711244 -0.571545 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414241627701 0.00000000 0.00000000 N 2 1 0 1.400738760288 117.00681880 0.00000000 C 1 2 3 1.425675359548 127.11951692 1.01057710 C 4 1 2 1.438170466336 110.87759178 359.95809607 C 3 2 1 1.377254232832 119.75152315 358.86896936 N 5 4 1 1.385086797098 131.06097752 181.41342864 C 7 5 4 1.366816322202 105.80332285 178.44103331 N 8 7 5 1.335094908317 113.49978536 359.71694612 C 3 2 1 1.454902064595 118.68296944 179.66570804 O 2 1 3 1.226309546710 121.55401506 179.25129465 O 4 1 2 1.233260155475 122.39215074 181.11929207 C 7 5 4 1.452794799146 126.24660756 356.01706021 C 1 2 3 1.457586694371 115.25776696 180.61447507 H 8 7 5 1.098162409868 121.66731021 179.74373504 H 10 3 2 1.105666410841 109.38971143 316.90310980 H 10 3 2 1.104662808419 107.97588022 195.96137636 H 10 3 2 1.110012309545 111.14739598 76.24660647 H 13 7 5 1.105405413784 109.85276317 46.33185926 H 13 7 5 1.108756240677 110.79204039 287.34323640 H 13 7 5 1.105921864895 109.08279255 166.98060975 H 14 1 2 1.105643155876 109.83589355 48.06052866 H 14 1 2 1.109461631948 110.66032760 288.91554291 H 14 1 2 1.104033068034 107.42027858 169.22374452 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672529363545 0.00000000 0.00000000 N 2 1 0 2.647012642113 117.00681880 0.00000000 C 1 2 3 2.694135985425 127.11951692 1.01057710 C 4 1 2 2.717748315269 110.87759178 359.95809607 C 3 2 1 2.602633316837 119.75152315 358.86896936 N 5 4 1 2.617434718225 131.06097752 181.41342864 C 7 5 4 2.582908524336 105.80332285 178.44103331 N 8 7 5 2.522963739513 113.49978536 359.71694612 C 3 2 1 2.749366453761 118.68296944 179.66570804 O 2 1 3 2.317389198694 121.55401506 179.25129465 O 4 1 2 2.330523945725 122.39215074 181.11929207 C 7 5 4 2.745384299172 126.24660756 356.01706021 C 1 2 3 2.754439668809 115.25776696 180.61447507 H 8 7 5 2.075226205218 121.66731021 179.74373504 H 10 3 2 2.089406711966 109.38971143 316.90310980 H 10 3 2 2.087510178239 107.97588022 195.96137636 H 10 3 2 2.097619270321 111.14739598 76.24660647 H 13 7 5 2.088913499005 109.85276317 46.33185926 H 13 7 5 2.095245644155 110.79204039 287.34323640 H 13 7 5 2.089889450166 109.08279255 166.98060975 H 14 1 2 2.089362766451 109.83589355 48.06052866 H 14 1 2 2.096578640475 110.66032760 288.91554291 H 14 1 2 2.086320141377 107.42027858 169.22374452 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5618 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14129 la=0 lb=0: 1684 shell pairs la=1 lb=0: 2034 shell pairs la=1 lb=1: 646 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.00 MB left = 4085.00 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.643716613729 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.167e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116131 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1115985496923031 0.00e+00 1.33e-04 6.85e-03 2.25e-02 0.700 1.9 2 -679.1121991162093536 -6.01e-04 1.28e-04 6.28e-03 1.74e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1126600240830840 -4.61e-04 1.01e-04 4.77e-03 1.26e-02 0.700 1.5 4 -679.1129864112621135 -3.26e-04 2.50e-04 1.15e-02 8.98e-03 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1137507669531033 -7.64e-04 1.47e-05 6.27e-04 4.20e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -679.1137505413049666 2.26e-07 3.50e-05 1.81e-03 1.77e-04 1.9 7 -679.1137427755644467 7.77e-06 2.76e-05 1.36e-03 6.03e-04 1.4 8 -679.1137514285904899 -8.65e-06 7.32e-06 3.14e-04 3.10e-05 1.4 9 -679.1137511962627968 2.32e-07 5.50e-06 2.43e-04 9.52e-05 1.4 10 -679.1137514602511374 -2.64e-07 1.65e-06 6.54e-05 1.06e-05 1.4 11 -679.1137514516634610 8.59e-09 1.12e-06 4.67e-05 1.99e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11375146075159 Eh -18479.62466 eV Components: Nuclear Repulsion : 924.64371661372854 Eh 25160.83468 eV Electronic Energy : -1603.75746807448013 Eh -43640.45934 eV One Electron Energy: -2759.05534690509876 Eh -75077.71287 eV Two Electron Energy: 1155.29787883061863 Eh 31437.25352 eV Virial components: Potential Energy : -1351.65366945021879 Eh -36780.36622 eV Kinetic Energy : 672.53991798946720 Eh 18300.74156 eV Virial Ratio : 2.00977463685864 DFT components: N(Alpha) : 51.000026155695 electrons N(Beta) : 51.000026155695 electrons N(Total) : 102.000052311391 electrons E(X) : -87.625384671089 Eh E(C) : -3.472623604363 Eh E(XC) : -91.098008275451 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.5877e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6682e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1153e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.1985e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9910e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6455e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029387938 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143139398500 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362510 0.000234505 -0.000023246 2 C : 0.000364286 -0.000153351 -0.000040097 3 N : 0.000148574 -0.000425745 -0.000033036 4 C : 0.000163982 0.000405826 -0.000000107 5 C : -0.000394933 0.000000167 0.000036095 6 C : -0.000615800 -0.000093840 0.000049483 7 N : -0.000350151 -0.000004398 0.000031492 8 C : 0.000030772 -0.000111812 -0.000006619 9 N : -0.000411010 -0.000311469 0.000017745 10 C : 0.000109606 -0.000558095 -0.000035987 11 O : 0.000440041 -0.000199570 -0.000055715 12 O : 0.000132419 0.000529987 -0.000004562 13 C : -0.000410534 0.000381954 0.000066243 14 C : 0.000438542 0.000283448 -0.000029354 15 H : -0.000094472 -0.000056122 0.000004240 16 H : 0.000031056 -0.000104077 -0.000025278 17 H : 0.000015343 -0.000128489 -0.000016932 18 H : 0.000030941 -0.000125403 0.000026536 19 H : -0.000087766 0.000098858 -0.000007542 20 H : -0.000094073 0.000093514 0.000051964 21 H : -0.000079706 0.000077164 0.000005796 22 H : 0.000097532 0.000041855 -0.000028805 23 H : 0.000105942 0.000052927 0.000025212 24 H : 0.000066899 0.000072165 -0.000007524 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 ... 0.0018137332 RMS gradient ... 0.0002137505 MAX gradient ... 0.0006158003 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.002531515 0.001506669 -0.000790774 2 C : -0.001592479 0.001229971 0.000623748 3 N : 0.000723533 -0.002364525 -0.000118688 4 C : -0.000436822 -0.001329677 0.002137943 5 C : -0.002080237 -0.000307021 0.000116204 6 C : -0.000597479 0.000791559 -0.000417350 7 N : 0.002262271 0.000247485 -0.000387528 8 C : -0.000438515 0.000150492 -0.000034257 9 N : 0.001050284 0.000717093 0.000278784 10 C : 0.000062851 0.001053290 0.000045085 11 O : -0.000105195 -0.000276609 -0.000466385 12 O : 0.000008653 0.000034284 -0.000895708 13 C : 0.000252765 -0.000488021 -0.000151568 14 C : -0.000943527 -0.000874714 -0.000231665 15 H : 0.000103147 -0.000402764 0.000018012 16 H : -0.000001440 0.000053631 -0.000155008 17 H : -0.000043611 -0.000140824 -0.000055224 18 H : -0.000203802 -0.000196464 0.000188957 19 H : -0.000209352 0.000123529 -0.000076906 20 H : -0.000053670 -0.000011701 0.000130375 21 H : -0.000121128 0.000274806 -0.000022267 22 H : -0.000170543 -0.000078077 -0.000040827 23 H : -0.000183061 0.000174548 0.000494687 24 H : 0.000185842 0.000113039 -0.000189643 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003008299 0.0002177676 -0.0004049980 Norm of the Cartesian gradient ... 0.0066660869 RMS gradient ... 0.0007856059 MAX gradient ... 0.0025315148 ------- TIMINGS ------- Total SCF gradient time .... 11.828 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.468 sec ( 4.0%) RI-J Coulomb gradient .... 2.521 sec ( 21.3%) XC gradient .... 8.811 sec ( 74.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143139398 Eh Current gradient norm .... 0.006666087 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 .... 0.949991959 Lowest eigenvalues of augmented Hessian: -0.000148772 0.000942461 0.006770060 0.014061476 0.015755083 Length of the computed step .... 0.328712638 The final length of the internal step .... 0.328712638 Converting the step to Cartesian space: Initial RMS(Int)= 0.0301330381 Transforming coordinates: Iter 0: RMS(Cart)= 0.0586673795 RMS(Int)= 0.0301133899 Iter 5: RMS(Cart)= 0.0000011569 RMS(Int)= 0.0000008268 done Storing new coordinates .... done The predicted energy change is .... -0.000082424 Previously predicted energy change .... -0.000063639 Actually observed energy change .... -0.000086812 Ratio of predicted to observed change .... 1.364129660 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000868117 0.0000050000 NO RMS gradient 0.0003693438 0.0001000000 NO MAX gradient 0.0016912940 0.0003000000 NO RMS step 0.0301330381 0.0020000000 NO MAX step 0.1425855648 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.72 Max(Dihed) 8.17 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4142 -0.000160 -0.0009 1.4133 2. B(N 2,C 1) 1.4007 -0.000107 -0.0004 1.4003 3. B(C 3,N 0) 1.4257 0.000015 -0.0001 1.4256 4. B(C 4,C 3) 1.4382 -0.000257 -0.0002 1.4380 5. B(C 5,C 4) 1.3945 -0.000549 -0.0000 1.3945 6. B(C 5,N 2) 1.3773 0.000132 0.0002 1.3775 7. B(N 6,C 4) 1.3851 -0.001691 -0.0004 1.3847 8. B(C 7,N 6) 1.3668 0.000204 -0.0000 1.3668 9. B(N 8,C 7) 1.3351 -0.000238 0.0001 1.3352 10. B(N 8,C 5) 1.3593 -0.001218 -0.0005 1.3588 11. B(C 9,N 2) 1.4549 -0.000785 -0.0010 1.4539 12. B(O 10,C 1) 1.2263 0.000067 0.0004 1.2267 13. B(O 11,C 3) 1.2333 0.000012 0.0004 1.2337 14. B(C 12,N 6) 1.4528 -0.000053 -0.0004 1.4524 15. B(C 13,N 0) 1.4576 -0.001293 -0.0013 1.4563 16. B(H 14,C 7) 1.0982 -0.000060 -0.0000 1.0981 17. B(H 15,C 9) 1.1057 0.000102 0.0004 1.1061 18. B(H 16,C 9) 1.1047 0.000102 0.0002 1.1048 19. B(H 17,C 9) 1.1100 0.000168 -0.0001 1.1099 20. B(H 18,C 12) 1.1054 0.000047 0.0001 1.1055 21. B(H 19,C 12) 1.1088 0.000106 0.0001 1.1088 22. B(H 20,C 12) 1.1059 0.000099 0.0001 1.1060 23. B(H 21,C 13) 1.1056 -0.000043 0.0013 1.1069 24. B(H 22,C 13) 1.1095 0.000300 -0.0008 1.1086 25. B(H 23,C 13) 1.1040 0.000085 0.0002 1.1042 26. A(C 3,N 0,C 13) 117.62 0.000716 0.35 117.97 27. A(C 1,N 0,C 13) 115.26 0.000318 -0.28 114.97 28. A(C 1,N 0,C 3) 127.12 -0.001034 -0.06 127.06 29. A(N 0,C 1,N 2) 117.01 0.001003 0.24 117.24 30. A(N 0,C 1,O 10) 121.55 -0.000163 -0.14 121.41 31. A(N 2,C 1,O 10) 121.43 -0.000843 0.02 121.45 32. A(C 1,N 2,C 9) 118.68 0.000491 -0.09 118.59 33. A(C 1,N 2,C 5) 119.75 -0.000770 -0.11 119.64 34. A(C 5,N 2,C 9) 121.56 0.000281 0.11 121.67 35. A(N 0,C 3,C 4) 110.88 0.000595 -0.00 110.87 36. A(N 0,C 3,O 11) 122.39 -0.000413 0.12 122.51 37. A(C 4,C 3,O 11) 126.72 -0.000195 -0.12 126.60 38. A(C 3,C 4,N 6) 131.06 -0.000239 -0.10 130.96 39. A(C 3,C 4,C 5) 123.78 -0.000199 0.05 123.83 40. A(C 5,C 4,N 6) 105.13 0.000435 0.03 105.16 41. A(N 2,C 5,C 4) 121.45 0.000406 0.01 121.45 42. A(C 4,C 5,N 8) 111.69 -0.000068 -0.02 111.67 43. A(N 2,C 5,N 8) 126.86 -0.000338 0.02 126.87 44. A(C 7,N 6,C 12) 127.90 -0.000104 -0.10 127.80 45. A(C 4,N 6,C 12) 126.25 0.000220 0.11 126.36 46. A(C 4,N 6,C 7) 105.80 -0.000118 -0.02 105.79 47. A(N 8,C 7,H 14) 124.83 -0.000249 -0.23 124.61 48. A(N 6,C 7,H 14) 121.67 0.000609 0.24 121.90 49. A(N 6,C 7,N 8) 113.50 -0.000360 -0.01 113.49 50. A(C 5,N 8,C 7) 103.88 0.000109 0.02 103.89 51. A(H 15,C 9,H 17) 108.14 0.000133 -0.02 108.12 52. A(N 2,C 9,H 17) 111.15 0.000206 0.05 111.20 53. A(H 15,C 9,H 16) 111.03 -0.000072 -0.21 110.82 54. A(N 2,C 9,H 16) 107.98 0.000091 -0.11 107.87 55. A(H 16,C 9,H 17) 109.17 -0.000213 0.05 109.23 56. A(N 2,C 9,H 15) 109.39 -0.000147 0.24 109.63 57. A(H 19,C 12,H 20) 109.30 -0.000148 -0.05 109.25 58. A(H 18,C 12,H 20) 110.00 -0.000320 -0.08 109.92 59. A(N 6,C 12,H 20) 109.08 0.000338 0.02 109.10 60. A(H 18,C 12,H 19) 107.79 -0.000006 0.03 107.83 61. A(N 6,C 12,H 19) 110.79 -0.000106 0.03 110.82 62. A(N 6,C 12,H 18) 109.85 0.000230 0.06 109.91 63. A(H 21,C 13,H 23) 111.28 -0.000144 -0.67 110.61 64. A(N 0,C 13,H 23) 107.42 0.000350 -0.27 107.15 65. A(H 21,C 13,H 22) 108.00 0.000356 -0.15 107.85 66. A(N 0,C 13,H 22) 110.66 -0.000280 -0.16 110.50 67. A(H 22,C 13,H 23) 109.67 -0.000039 0.72 110.39 68. A(N 0,C 13,H 21) 109.84 -0.000256 0.52 110.36 69. D(N 2,C 1,N 0,C 13) -179.39 0.000177 -0.48 -179.86 70. D(O 10,C 1,N 0,C 3) -179.74 -0.000163 0.27 -179.47 71. D(O 10,C 1,N 0,C 13) -0.13 -0.000190 0.52 0.39 72. D(N 2,C 1,N 0,C 3) 1.01 0.000203 -0.73 0.28 73. D(C 5,N 2,C 1,O 10) 179.62 0.000342 -0.36 179.26 74. D(C 5,N 2,C 1,N 0) -1.13 -0.000019 0.64 -0.50 75. D(C 9,N 2,C 1,N 0) 179.67 -0.000151 0.12 179.79 76. D(C 9,N 2,C 1,O 10) 0.41 0.000210 -0.87 -0.46 77. D(O 11,C 3,N 0,C 13) 1.52 0.000426 0.40 1.92 78. D(O 11,C 3,N 0,C 1) -178.88 0.000398 0.66 -178.22 79. D(C 4,C 3,N 0,C 1) -0.04 -0.000284 0.58 0.54 80. D(C 4,C 3,N 0,C 13) -179.64 -0.000255 0.32 -179.32 81. D(N 6,C 4,C 3,N 0) -178.59 0.000349 0.32 -178.27 82. D(C 5,C 4,C 3,O 11) 177.94 -0.000498 -0.48 177.46 83. D(C 5,C 4,C 3,N 0) -0.84 0.000222 -0.40 -1.24 84. D(N 6,C 4,C 3,O 11) 0.19 -0.000371 0.24 0.43 85. D(N 8,C 5,C 4,N 6) -0.37 -0.000201 -0.16 -0.54 86. D(N 8,C 5,C 4,C 3) -178.61 -0.000092 0.40 -178.21 87. D(N 2,C 5,C 4,C 3) 0.73 -0.000080 0.39 1.11 88. D(N 8,C 5,N 2,C 9) -1.24 0.000109 0.04 -1.20 89. D(N 2,C 5,C 4,N 6) 178.97 -0.000189 -0.18 178.79 90. D(N 8,C 5,N 2,C 1) 179.58 -0.000029 -0.49 179.09 91. D(C 4,C 5,N 2,C 9) 179.52 0.000091 0.06 179.58 92. D(C 4,C 5,N 2,C 1) 0.34 -0.000046 -0.47 -0.13 93. D(C 12,N 6,C 4,C 5) 177.95 0.000088 0.08 178.03 94. D(C 12,N 6,C 4,C 3) -3.98 -0.000030 -0.54 -4.52 95. D(C 7,N 6,C 4,C 5) 0.38 0.000148 0.24 0.62 96. D(C 7,N 6,C 4,C 3) 178.44 0.000031 -0.38 178.06 97. D(H 14,C 7,N 6,C 4) 179.74 -0.000082 -0.20 179.54 98. D(N 8,C 7,N 6,C 12) -177.81 -0.000003 -0.08 -177.88 99. D(N 8,C 7,N 6,C 4) -0.28 -0.000055 -0.23 -0.52 100. D(H 14,C 7,N 6,C 12) 2.22 -0.000030 -0.04 2.18 101. D(C 5,N 8,C 7,H 14) -179.97 -0.000038 0.12 -179.85 102. D(C 5,N 8,C 7,N 6) 0.05 -0.000066 0.13 0.19 103. D(C 7,N 8,C 5,C 4) 0.20 0.000163 0.02 0.22 104. D(C 7,N 8,C 5,N 2) -179.10 0.000144 0.03 -179.06 105. D(H 17,C 9,N 2,C 1) 76.25 0.000244 -2.43 73.82 106. D(H 16,C 9,N 2,C 5) 16.77 0.000037 -2.95 13.83 107. D(H 16,C 9,N 2,C 1) -164.04 0.000163 -2.40 -166.44 108. D(H 15,C 9,N 2,C 5) 137.71 -0.000081 -3.13 134.59 109. D(H 15,C 9,N 2,C 1) -43.10 0.000045 -2.58 -45.68 110. D(H 20,C 12,N 6,C 4) 166.98 0.000030 0.11 167.09 111. D(H 19,C 12,N 6,C 7) 104.39 -0.000074 -0.11 104.27 112. D(H 19,C 12,N 6,C 4) -72.66 -0.000002 0.08 -72.58 113. D(H 18,C 12,N 6,C 7) -136.62 -0.000001 -0.02 -136.64 114. D(H 18,C 12,N 6,C 4) 46.33 0.000071 0.17 46.50 115. D(H 23,C 13,N 0,C 1) 169.22 -0.000249 7.26 176.48 116. D(H 22,C 13,N 0,C 3) 108.56 -0.000273 8.12 116.68 117. D(H 22,C 13,N 0,C 1) -71.08 -0.000243 7.88 -63.21 118. D(H 21,C 13,N 0,C 3) -132.30 -0.000169 8.17 -124.13 119. D(H 21,C 13,N 0,C 1) 48.06 -0.000138 7.93 55.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.080 %) Internal coordinates : 0.000 s ( 0.092 %) B/P matrices and projection : 0.002 s ( 3.333 %) Hessian update/contruction : 0.043 s (88.444 %) Making the step : 0.002 s ( 4.099 %) Converting the step to Cartesian: 0.000 s ( 0.559 %) Storing new data : 0.000 s ( 0.193 %) Checking convergence : 0.000 s ( 0.226 %) Final printing : 0.001 s ( 2.974 %) Total time : 0.049 s Time for energy+gradient : 31.898 s Time for complete geometry iter : 31.977 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.534580 0.659095 -0.083632 C 1.700157 -0.742727 -0.154081 N 0.542968 -1.527849 -0.082075 C 0.308859 1.372866 0.059533 C -0.804865 0.466885 0.141670 C -0.684744 -0.920171 0.062070 N -2.164117 0.706855 0.251651 C -2.760464 -0.522990 0.245643 N -1.895409 -1.533389 0.129576 C 0.676123 -2.973702 -0.156437 O 2.811174 -1.249893 -0.268869 O 0.257622 2.605304 0.079951 C -2.799858 2.003769 0.404181 C 2.767906 1.429064 -0.166407 H -3.849127 -0.640464 0.328742 H 1.364075 -3.241560 -0.980060 H -0.328947 -3.398157 -0.330496 H 1.089311 -3.387701 0.786850 H -2.372441 2.720138 -0.321192 H -2.629392 2.408999 1.422157 H -3.887076 1.896411 0.231851 H 3.319614 1.174219 -1.091571 H 3.426550 1.201020 0.695728 H 2.486103 2.496679 -0.163486 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.899935 1.245509 -0.158041 1 C 6.0000 0 12.011 3.212830 -1.403551 -0.291171 2 N 7.0000 0 14.007 1.026060 -2.887216 -0.155099 3 C 6.0000 0 12.011 0.583660 2.594341 0.112501 4 C 6.0000 0 12.011 -1.520974 0.882284 0.267717 5 C 6.0000 0 12.011 -1.293979 -1.738871 0.117295 6 N 7.0000 0 14.007 -4.089588 1.335763 0.475552 7 C 6.0000 0 12.011 -5.216521 -0.988308 0.464198 8 N 7.0000 0 14.007 -3.581804 -2.897685 0.244863 9 C 6.0000 0 12.011 1.277687 -5.619483 -0.295624 10 O 8.0000 0 15.999 5.312348 -2.361955 -0.508089 11 O 8.0000 0 15.999 0.486834 4.923312 0.151086 12 C 6.0000 0 12.011 -5.290965 3.786575 0.763792 13 C 6.0000 0 12.011 5.230584 2.700539 -0.314463 14 H 1.0000 0 1.008 -7.273795 -1.210302 0.621232 15 H 1.0000 0 1.008 2.577728 -6.125661 -1.852044 16 H 1.0000 0 1.008 -0.621620 -6.421586 -0.624546 17 H 1.0000 0 1.008 2.058500 -6.401827 1.486932 18 H 1.0000 0 1.008 -4.483263 5.140316 -0.606964 19 H 1.0000 0 1.008 -4.968831 4.552348 2.687487 20 H 1.0000 0 1.008 -7.345510 3.583697 0.438135 21 H 1.0000 0 1.008 6.273161 2.218952 -2.062770 22 H 1.0000 0 1.008 6.475241 2.269599 1.314736 23 H 1.0000 0 1.008 4.698053 4.718040 -0.308943 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413323899946 0.00000000 0.00000000 N 2 1 0 1.400245332330 117.17812138 0.00000000 C 1 2 3 1.425607031368 127.03750951 0.27599309 C 4 1 2 1.438030152072 110.86632293 0.54796314 C 3 2 1 1.377435033317 119.64387515 359.49866790 N 5 4 1 1.384646925621 130.96705640 181.73190377 C 7 5 4 1.366815836937 105.78404287 178.06295933 N 8 7 5 1.335176860256 113.49194794 359.47704965 C 3 2 1 1.453874845044 118.63907964 179.77407123 O 2 1 3 1.226683358279 121.38941546 180.24142552 O 4 1 2 1.233671863994 122.51697814 181.78939173 C 7 5 4 1.452383392237 126.35543259 355.47783877 C 1 2 3 1.456295635917 114.98396065 180.14591403 H 8 7 5 1.098131149558 121.90182794 179.53474750 H 10 3 2 1.106065032490 109.62652487 314.31496756 H 10 3 2 1.104818222621 107.86684211 193.55282489 H 10 3 2 1.109915041046 111.19650627 73.81393764 H 13 7 5 1.105457437313 109.90779819 46.50302566 H 13 7 5 1.108848005361 110.82123708 287.42084320 H 13 7 5 1.106014128896 109.10154943 167.09512920 H 14 1 2 1.106913040657 110.35822576 55.98855257 H 14 1 2 1.108644618211 110.49842978 296.79658023 H 14 1 2 1.104184540122 107.15261626 176.48465279 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.670795109424 0.00000000 0.00000000 N 2 1 0 2.646080198405 117.17812138 0.00000000 C 1 2 3 2.694006863878 127.03750951 0.27599309 C 4 1 2 2.717483159737 110.86632293 0.54796314 C 3 2 1 2.602974980238 119.64387515 359.49866790 N 5 4 1 2.616603481599 130.96705640 181.73190377 C 7 5 4 2.582907607317 105.78404287 178.06295933 N 8 7 5 2.523118606232 113.49194794 359.47704965 C 3 2 1 2.747425290131 118.63907964 179.77407123 O 2 1 3 2.318095600187 121.38941546 180.24142552 O 4 1 2 2.331301962072 122.51697814 181.78939173 C 7 5 4 2.744606852783 126.35543259 355.47783877 C 1 2 3 2.751999921908 114.98396065 180.14591403 H 8 7 5 2.075167131793 121.90182794 179.53474750 H 10 3 2 2.090159997712 109.62652487 314.31496756 H 10 3 2 2.087803868519 107.86684211 193.55282489 H 10 3 2 2.097435459497 111.19650627 73.81393764 H 13 7 5 2.089011809228 109.90779819 46.50302566 H 13 7 5 2.095419054276 110.82123708 287.42084320 H 13 7 5 2.090063803862 109.10154943 167.09512920 H 14 1 2 2.091762500908 110.35822576 55.98855257 H 14 1 2 2.095034708265 110.49842978 296.79658023 H 14 1 2 2.086606382139 107.15261626 176.48465279 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5623 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14135 la=0 lb=0: 1684 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 647 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.781633155970 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.229e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116118 Total number of batches ... 1825 Average number of points per batch ... 63 Average number of grid points per atom ... 4838 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1096190915699253 0.00e+00 1.82e-04 1.01e-02 3.35e-02 0.700 1.9 2 -679.1107941598412481 -1.18e-03 1.74e-04 9.30e-03 2.60e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1116952060662015 -9.01e-04 1.38e-04 7.05e-03 1.89e-02 0.700 1.5 4 -679.1123333147126004 -6.38e-04 3.41e-04 1.69e-02 1.34e-02 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1138264558306901 -1.49e-03 1.62e-05 6.17e-04 4.04e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -679.1138264305481016 2.53e-08 3.48e-05 1.81e-03 1.80e-04 1.9 7 -679.1138189488927992 7.48e-06 2.71e-05 1.36e-03 6.11e-04 1.5 8 -679.1138273346570031 -8.39e-06 7.50e-06 3.38e-04 3.13e-05 1.4 9 -679.1138270930590579 2.42e-07 5.66e-06 2.60e-04 9.58e-05 1.4 10 -679.1138273690902452 -2.76e-07 1.52e-06 6.44e-05 1.04e-05 1.4 11 -679.1138273629136393 6.18e-09 1.03e-06 4.10e-05 1.96e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11382737072256 Eh -18479.62673 eV Components: Nuclear Repulsion : 924.78163315596987 Eh 25164.58758 eV Electronic Energy : -1603.89546052669243 Eh -43644.21431 eV One Electron Energy: -2759.32554227949959 Eh -75085.06526 eV Two Electron Energy: 1155.43008175280715 Eh 31440.85095 eV Virial components: Potential Energy : -1351.65764477779362 Eh -36780.47440 eV Kinetic Energy : 672.54381740707106 Eh 18300.84767 eV Virial Ratio : 2.00976889504238 DFT components: N(Alpha) : 51.000039353209 electrons N(Beta) : 51.000039353209 electrons N(Total) : 102.000078706418 electrons E(X) : -87.626391526147 Eh E(C) : -3.472725633870 Eh E(XC) : -91.099117160016 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.1766e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1017e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0311e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.0428e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9590e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5714e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029393080 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143220451214 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362446 0.000234748 -0.000022928 2 C : 0.000363436 -0.000152005 -0.000039255 3 N : 0.000148376 -0.000426134 -0.000030374 4 C : 0.000162865 0.000406389 -0.000000509 5 C : -0.000397558 -0.000001654 0.000035837 6 C : -0.000618873 -0.000092501 0.000048815 7 N : -0.000349749 -0.000004534 0.000030825 8 C : 0.000036585 -0.000111360 -0.000005735 9 N : -0.000410748 -0.000311702 0.000018485 10 C : 0.000110437 -0.000558660 -0.000034483 11 O : 0.000439895 -0.000197744 -0.000050807 12 O : 0.000131546 0.000530816 -0.000005752 13 C : -0.000411017 0.000381810 0.000063605 14 C : 0.000440080 0.000281566 -0.000028586 15 H : -0.000094306 -0.000056237 0.000004101 16 H : 0.000030836 -0.000105685 -0.000026625 17 H : 0.000015646 -0.000128446 -0.000014846 18 H : 0.000031252 -0.000123782 0.000025755 19 H : -0.000087555 0.000098728 -0.000008205 20 H : -0.000094258 0.000093631 0.000051296 21 H : -0.000079855 0.000077125 0.000005157 22 H : 0.000098872 0.000045864 -0.000032826 23 H : 0.000104775 0.000047846 0.000021699 24 H : 0.000066871 0.000071922 -0.000004644 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 ... 0.0018149687 RMS gradient ... 0.0002138961 MAX gradient ... 0.0006188731 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.003043916 0.002044708 -0.000560441 2 C : -0.002710448 0.001939016 -0.001417328 3 N : 0.000811364 -0.003158821 0.000383336 4 C : -0.000393220 -0.002144639 0.002522744 5 C : -0.002513131 -0.000446752 0.000470611 6 C : -0.000712426 0.000891514 -0.000460301 7 N : 0.002922279 0.000640083 -0.000727001 8 C : -0.000487230 0.000721565 0.000242288 9 N : 0.001196795 0.000819832 0.000119708 10 C : 0.000420168 0.001796272 0.000131162 11 O : 0.000439739 -0.000273293 0.000473422 12 O : -0.000360409 0.000513062 -0.001105466 13 C : 0.000426665 -0.000870438 -0.000207700 14 C : -0.001118178 -0.001861772 -0.000076143 15 H : 0.000151611 -0.000837269 0.000035898 16 H : -0.000084354 0.000020725 -0.000243802 17 H : -0.000101313 -0.000187463 -0.000044241 18 H : -0.000304245 -0.000414327 0.000255749 19 H : -0.000326977 0.000181083 -0.000136688 20 H : -0.000118231 -0.000020488 0.000194638 21 H : -0.000175640 0.000379118 -0.000037307 22 H : -0.000102889 0.000173812 -0.000099797 23 H : 0.000099039 0.000031798 0.000512852 24 H : -0.000002885 0.000062676 -0.000226195 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002799645 0.0002136100 -0.0003216321 Norm of the Cartesian gradient ... 0.0090890208 RMS gradient ... 0.0010711514 MAX gradient ... 0.0031588208 ------- TIMINGS ------- Total SCF gradient time .... 11.902 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.457 sec ( 3.8%) RI-J Coulomb gradient .... 2.519 sec ( 21.2%) XC gradient .... 8.897 sec ( 74.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143220451 Eh Current gradient norm .... 0.009089021 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 .... 0.989187942 Lowest eigenvalues of augmented Hessian: -0.000115008 0.000886246 0.006614709 0.014095443 0.015755402 Length of the computed step .... 0.148256343 The final length of the internal step .... 0.148256343 Converting the step to Cartesian space: Initial RMS(Int)= 0.0135906367 Transforming coordinates: Iter 0: RMS(Cart)= 0.0238690451 RMS(Int)= 0.5751860315 done Storing new coordinates .... done The predicted energy change is .... -0.000058768 Previously predicted energy change .... -0.000082424 Actually observed energy change .... -0.000081053 Ratio of predicted to observed change .... 0.983365157 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000810527 0.0000050000 NO RMS gradient 0.0005037656 0.0001000000 NO MAX gradient 0.0020936132 0.0003000000 NO RMS step 0.0135906367 0.0020000000 NO MAX step 0.0625064833 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.30 Max(Dihed) 3.58 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4133 -0.000707 0.0001 1.4134 2. B(N 2,C 1) 1.4002 -0.000234 -0.0003 1.4000 3. B(C 3,N 0) 1.4256 0.000155 -0.0005 1.4252 4. B(C 4,C 3) 1.4380 -0.000446 0.0003 1.4383 5. B(C 5,C 4) 1.3945 -0.000633 0.0004 1.3949 6. B(C 5,N 2) 1.3774 0.000122 -0.0002 1.3772 7. B(N 6,C 4) 1.3846 -0.002094 0.0012 1.3859 8. B(C 7,N 6) 1.3668 0.000224 -0.0004 1.3664 9. B(N 8,C 7) 1.3352 -0.000275 0.0000 1.3352 10. B(N 8,C 5) 1.3588 -0.001581 0.0007 1.3595 11. B(C 9,N 2) 1.4539 -0.001222 0.0007 1.4546 12. B(O 10,C 1) 1.2267 0.000467 -0.0001 1.2266 13. B(O 11,C 3) 1.2337 0.000510 -0.0000 1.2336 14. B(C 12,N 6) 1.4524 -0.000236 0.0000 1.4524 15. B(C 13,N 0) 1.4563 -0.001800 0.0011 1.4574 16. B(H 14,C 7) 1.0981 -0.000058 0.0001 1.0982 17. B(H 15,C 9) 1.1061 0.000128 0.0001 1.1061 18. B(H 16,C 9) 1.1048 0.000169 -0.0001 1.1047 19. B(H 17,C 9) 1.1099 0.000256 -0.0003 1.1097 20. B(H 18,C 12) 1.1055 0.000078 -0.0000 1.1054 21. B(H 19,C 12) 1.1088 0.000152 -0.0001 1.1088 22. B(H 20,C 12) 1.1060 0.000144 -0.0001 1.1060 23. B(H 21,C 13) 1.1069 -0.000013 0.0006 1.1075 24. B(H 22,C 13) 1.1086 0.000454 -0.0008 1.1078 25. B(H 23,C 13) 1.1042 0.000063 0.0001 1.1043 26. A(C 3,N 0,C 13) 117.98 0.001549 -0.07 117.91 27. A(C 1,N 0,C 13) 114.98 -0.000316 -0.04 114.94 28. A(C 1,N 0,C 3) 127.04 -0.001233 0.11 127.15 29. A(N 0,C 1,N 2) 117.18 0.001398 -0.20 116.98 30. A(N 0,C 1,O 10) 121.39 -0.000626 0.01 121.40 31. A(N 2,C 1,O 10) 121.43 -0.000773 0.07 121.50 32. A(C 1,N 2,C 9) 118.64 0.000564 -0.13 118.51 33. A(C 1,N 2,C 5) 119.64 -0.001050 0.05 119.69 34. A(C 5,N 2,C 9) 121.72 0.000486 -0.02 121.70 35. A(N 0,C 3,C 4) 110.87 0.000622 -0.11 110.75 36. A(N 0,C 3,O 11) 122.52 -0.000050 0.07 122.59 37. A(C 4,C 3,O 11) 126.60 -0.000588 0.05 126.65 38. A(C 3,C 4,N 6) 130.97 -0.000412 0.01 130.98 39. A(C 3,C 4,C 5) 123.83 -0.000200 0.03 123.86 40. A(C 5,C 4,N 6) 105.16 0.000606 -0.05 105.11 41. A(N 2,C 5,C 4) 121.44 0.000467 -0.07 121.36 42. A(C 4,C 5,N 8) 111.67 -0.000119 0.03 111.70 43. A(N 2,C 5,N 8) 126.89 -0.000348 0.04 126.93 44. A(C 7,N 6,C 12) 127.80 -0.000266 0.01 127.82 45. A(C 4,N 6,C 12) 126.36 0.000506 -0.01 126.35 46. A(C 4,N 6,C 7) 105.78 -0.000245 -0.00 105.78 47. A(N 8,C 7,H 14) 124.61 -0.000699 -0.00 124.61 48. A(N 6,C 7,H 14) 121.90 0.001062 -0.06 121.84 49. A(N 6,C 7,N 8) 113.49 -0.000363 0.06 113.56 50. A(C 5,N 8,C 7) 103.89 0.000118 -0.04 103.85 51. A(H 15,C 9,H 17) 108.12 0.000138 -0.07 108.05 52. A(N 2,C 9,H 17) 111.20 0.000508 -0.08 111.12 53. A(H 15,C 9,H 16) 110.82 -0.000134 -0.03 110.79 54. A(N 2,C 9,H 16) 107.87 0.000010 -0.04 107.83 55. A(H 16,C 9,H 17) 109.22 -0.000394 0.11 109.33 56. A(N 2,C 9,H 15) 109.63 -0.000129 0.11 109.73 57. A(H 19,C 12,H 20) 109.25 -0.000219 0.03 109.28 58. A(H 18,C 12,H 20) 109.92 -0.000479 0.05 109.97 59. A(N 6,C 12,H 20) 109.10 0.000445 -0.06 109.05 60. A(H 18,C 12,H 19) 107.83 0.000002 -0.01 107.82 61. A(N 6,C 12,H 19) 110.82 -0.000114 0.02 110.84 62. A(N 6,C 12,H 18) 109.91 0.000347 -0.03 109.87 63. A(H 21,C 13,H 23) 110.61 -0.000224 -0.21 110.40 64. A(N 0,C 13,H 23) 107.15 -0.000027 -0.08 107.07 65. A(H 21,C 13,H 22) 107.85 0.000205 -0.11 107.74 66. A(N 0,C 13,H 22) 110.50 -0.000062 -0.09 110.41 67. A(H 22,C 13,H 23) 110.39 0.000066 0.30 110.69 68. A(N 0,C 13,H 21) 110.36 0.000037 0.19 110.55 69. D(N 2,C 1,N 0,C 13) -179.85 -0.000090 0.33 -179.52 70. D(O 10,C 1,N 0,C 3) -179.48 0.000330 -0.60 -180.08 71. D(O 10,C 1,N 0,C 13) 0.39 0.000281 -0.49 -0.10 72. D(N 2,C 1,N 0,C 3) 0.28 -0.000041 0.22 0.50 73. D(C 5,N 2,C 1,O 10) 179.26 -0.000133 0.46 179.72 74. D(C 5,N 2,C 1,N 0) -0.50 0.000238 -0.35 -0.85 75. D(C 9,N 2,C 1,N 0) 179.77 0.000088 -0.14 179.64 76. D(C 9,N 2,C 1,O 10) -0.47 -0.000283 0.67 0.20 77. D(O 11,C 3,N 0,C 13) 1.92 0.000647 -0.64 1.29 78. D(O 11,C 3,N 0,C 1) -178.21 0.000593 -0.50 -178.71 79. D(C 4,C 3,N 0,C 1) 0.55 -0.000197 0.08 0.63 80. D(C 4,C 3,N 0,C 13) -179.32 -0.000144 -0.05 -179.37 81. D(N 6,C 4,C 3,N 0) -178.27 0.000429 -0.27 -178.54 82. D(C 5,C 4,C 3,O 11) 177.47 -0.000550 0.36 177.82 83. D(C 5,C 4,C 3,N 0) -1.23 0.000271 -0.26 -1.49 84. D(N 6,C 4,C 3,O 11) 0.43 -0.000392 0.35 0.78 85. D(N 8,C 5,C 4,N 6) -0.54 -0.000293 0.22 -0.31 86. D(N 8,C 5,C 4,C 3) -178.22 -0.000148 0.22 -178.00 87. D(N 2,C 5,C 4,C 3) 1.11 -0.000108 0.15 1.26 88. D(N 8,C 5,N 2,C 9) -1.21 0.000026 -0.12 -1.33 89. D(N 2,C 5,C 4,N 6) 178.80 -0.000252 0.16 178.95 90. D(N 8,C 5,N 2,C 1) 179.08 -0.000128 0.09 179.16 91. D(C 4,C 5,N 2,C 9) 179.57 -0.000024 -0.04 179.53 92. D(C 4,C 5,N 2,C 1) -0.15 -0.000178 0.17 0.02 93. D(C 12,N 6,C 4,C 5) 178.02 0.000139 -0.09 177.94 94. D(C 12,N 6,C 4,C 3) -4.52 -0.000010 -0.08 -4.60 95. D(C 7,N 6,C 4,C 5) 0.61 0.000274 -0.14 0.47 96. D(C 7,N 6,C 4,C 3) 178.06 0.000125 -0.14 177.92 97. D(H 14,C 7,N 6,C 4) 179.53 -0.000144 0.07 179.61 98. D(N 8,C 7,N 6,C 12) -177.89 -0.000071 -0.04 -177.93 99. D(N 8,C 7,N 6,C 4) -0.52 -0.000182 0.01 -0.51 100. D(H 14,C 7,N 6,C 12) 2.17 -0.000033 0.02 2.19 101. D(C 5,N 8,C 7,H 14) -179.87 -0.000034 0.06 -179.81 102. D(C 5,N 8,C 7,N 6) 0.19 0.000005 0.12 0.31 103. D(C 7,N 8,C 5,C 4) 0.22 0.000176 -0.22 0.01 104. D(C 7,N 8,C 5,N 2) -179.06 0.000126 -0.14 -179.21 105. D(H 17,C 9,N 2,C 1) 73.81 0.000378 -1.52 72.29 106. D(H 16,C 9,N 2,C 5) 13.83 0.000054 -1.25 12.58 107. D(H 16,C 9,N 2,C 1) -166.45 0.000203 -1.46 -167.91 108. D(H 15,C 9,N 2,C 5) 134.60 -0.000179 -1.25 133.34 109. D(H 15,C 9,N 2,C 1) -45.69 -0.000030 -1.46 -47.14 110. D(H 20,C 12,N 6,C 4) 167.10 0.000052 -0.03 167.07 111. D(H 19,C 12,N 6,C 7) 104.27 -0.000160 0.05 104.32 112. D(H 19,C 12,N 6,C 4) -72.58 -0.000003 -0.02 -72.60 113. D(H 18,C 12,N 6,C 7) -136.65 -0.000008 0.03 -136.62 114. D(H 18,C 12,N 6,C 4) 46.50 0.000149 -0.04 46.47 115. D(H 23,C 13,N 0,C 1) 176.48 -0.000197 3.20 179.69 116. D(H 22,C 13,N 0,C 3) 116.68 -0.000217 3.58 120.26 117. D(H 22,C 13,N 0,C 1) -63.20 -0.000169 3.47 -59.74 118. D(H 21,C 13,N 0,C 3) -124.13 0.000021 3.52 -120.61 119. D(H 21,C 13,N 0,C 1) 55.99 0.000070 3.40 59.39 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.766 %) Internal coordinates : 0.000 s ( 0.879 %) B/P matrices and projection : 0.002 s (36.480 %) Hessian update/contruction : 0.000 s ( 9.621 %) Making the step : 0.001 s (28.909 %) Converting the step to Cartesian: 0.000 s ( 3.335 %) Storing new data : 0.000 s ( 0.969 %) Checking convergence : 0.000 s ( 1.487 %) Final printing : 0.001 s (17.553 %) Total time : 0.004 s Time for energy+gradient : 31.913 s Time for complete geometry iter : 31.947 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533932 0.657976 -0.081054 C 1.701433 -0.744069 -0.145446 N 0.542955 -1.527357 -0.078986 C 0.308972 1.373650 0.054772 C -0.804719 0.467408 0.138382 C -0.685239 -0.920191 0.061046 N -2.165257 0.707286 0.248160 C -2.761143 -0.522320 0.240934 N -1.896900 -1.533398 0.124664 C 0.677210 -2.973991 -0.150339 O 2.812146 -1.250599 -0.265024 O 0.258851 2.606039 0.079229 C -2.801146 2.004173 0.400409 C 2.768057 1.428600 -0.165296 H -3.850115 -0.638879 0.322402 H 1.349375 -3.245945 -0.985670 H -0.330519 -3.400033 -0.303290 H 1.110261 -3.382039 0.786301 H -2.372814 2.720189 -0.324739 H -2.631373 2.409675 1.418308 H -3.888058 1.895736 0.227203 H 3.293934 1.217609 -1.116903 H 3.450113 1.157770 0.664572 H 2.488644 2.495410 -0.108335 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.898712 1.243395 -0.153171 1 C 6.0000 0 12.011 3.215243 -1.406087 -0.274852 2 N 7.0000 0 14.007 1.026037 -2.886286 -0.149262 3 C 6.0000 0 12.011 0.583873 2.595823 0.103504 4 C 6.0000 0 12.011 -1.520698 0.883274 0.261503 5 C 6.0000 0 12.011 -1.294914 -1.738909 0.115361 6 N 7.0000 0 14.007 -4.091743 1.336577 0.468955 7 C 6.0000 0 12.011 -5.217805 -0.987041 0.455299 8 N 7.0000 0 14.007 -3.584622 -2.897703 0.235581 9 C 6.0000 0 12.011 1.279741 -5.620028 -0.284099 10 O 8.0000 0 15.999 5.314186 -2.363290 -0.500823 11 O 8.0000 0 15.999 0.489157 4.924700 0.149721 12 C 6.0000 0 12.011 -5.293400 3.787338 0.756663 13 C 6.0000 0 12.011 5.230870 2.699662 -0.312365 14 H 1.0000 0 1.008 -7.275663 -1.207307 0.609252 15 H 1.0000 0 1.008 2.549949 -6.133946 -1.862647 16 H 1.0000 0 1.008 -0.624591 -6.425131 -0.573136 17 H 1.0000 0 1.008 2.098089 -6.391128 1.485894 18 H 1.0000 0 1.008 -4.483968 5.140412 -0.613669 19 H 1.0000 0 1.008 -4.972573 4.553627 2.680214 20 H 1.0000 0 1.008 -7.347365 3.582421 0.429351 21 H 1.0000 0 1.008 6.224632 2.300947 -2.110641 22 H 1.0000 0 1.008 6.519769 2.187868 1.255860 23 H 1.0000 0 1.008 4.702856 4.715641 -0.204723 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413483262146 0.00000000 0.00000000 N 2 1 0 1.400009577685 117.04816352 0.00000000 C 1 2 3 1.425189640720 127.17791683 0.48933195 C 4 1 2 1.438253156573 110.77362096 0.62841825 C 3 2 1 1.377214578965 119.74300509 359.15997723 N 5 4 1 1.385877942181 130.97431498 181.46403908 C 7 5 4 1.366405336267 105.78014309 177.92593526 N 8 7 5 1.335183379299 113.55478720 359.48909680 C 3 2 1 1.454601414633 118.53665070 179.63963338 O 2 1 3 1.226602661564 121.42344737 179.43314400 O 4 1 2 1.233649850468 122.57866664 181.28203897 C 7 5 4 1.452394519691 126.34702374 355.39479930 C 1 2 3 1.457401825206 114.92969871 180.48085061 H 8 7 5 1.098217820336 121.83958949 179.60907348 H 10 3 2 1.106139419426 109.73322209 312.85478683 H 10 3 2 1.104727639589 107.82677551 192.09394763 H 10 3 2 1.109653679849 111.12026044 72.29237818 H 13 7 5 1.105435701132 109.87446756 46.46644998 H 13 7 5 1.108771682060 110.84005648 287.40359431 H 13 7 5 1.105954509375 109.04526247 167.06617316 H 14 1 2 1.107528158891 110.54902054 59.39334965 H 14 1 2 1.107804467012 110.41324003 300.26560275 H 14 1 2 1.104264511751 107.07260264 179.68980318 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671096260337 0.00000000 0.00000000 N 2 1 0 2.645634686692 117.04816352 0.00000000 C 1 2 3 2.693218109862 127.17791683 0.48933195 C 4 1 2 2.717904577171 110.77362096 0.62841825 C 3 2 1 2.602558381888 119.74300509 359.15997723 N 5 4 1 2.618929765765 130.97431498 181.46403908 C 7 5 4 2.582131873472 105.78014309 177.92593526 N 8 7 5 2.523130925439 113.55478720 359.48909680 C 3 2 1 2.748798307670 118.53665070 179.63963338 O 2 1 3 2.317943105494 121.42344737 179.43314400 O 4 1 2 2.331260362538 122.57866664 181.28203897 C 7 5 4 2.744627880624 126.34702374 355.39479930 C 1 2 3 2.754090316717 114.92969871 180.48085061 H 8 7 5 2.075330915827 121.83958949 179.60907348 H 10 3 2 2.090300568649 109.73322209 312.85478683 H 10 3 2 2.087632691397 107.82677551 192.09394763 H 10 3 2 2.096941558412 111.12026044 72.29237818 H 13 7 5 2.088970733799 109.87446756 46.46644998 H 13 7 5 2.095274824140 110.84005648 287.40359431 H 13 7 5 2.089951139293 109.04526247 167.06617316 H 14 1 2 2.092924905910 110.54902054 59.39334965 H 14 1 2 2.093447052587 110.41324003 300.26560275 H 14 1 2 2.086757506618 107.07260264 179.68980318 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5625 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14140 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 648 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.671270773542 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.242e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116117 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4838 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1131937211586092 0.00e+00 7.95e-05 4.08e-03 1.33e-02 0.700 1.9 2 -679.1133929476271760 -1.99e-04 7.58e-05 3.74e-03 1.03e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1135459965959171 -1.53e-04 5.99e-05 2.84e-03 7.48e-03 0.700 1.5 4 -679.1136545022417295 -1.09e-04 1.48e-04 6.83e-03 5.31e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1139084250786482 -2.54e-04 6.50e-06 1.81e-04 1.23e-04 1.5 *** Restarting incremental Fock matrix formation *** 6 -679.1139084638465420 -3.88e-08 1.34e-05 5.44e-04 5.68e-05 1.9 7 -679.1139075824092970 8.81e-07 1.03e-05 4.33e-04 1.93e-04 1.4 8 -679.1139085739495158 -9.92e-07 1.88e-06 5.70e-05 1.22e-05 1.4 9 -679.1139085600794942 1.39e-08 1.39e-06 4.90e-05 3.55e-05 1.3 10 -679.1139085784974441 -1.84e-08 5.97e-07 2.42e-05 2.59e-06 1.3 11 -679.1139085779860807 5.11e-10 3.89e-07 1.46e-05 4.63e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11390857943582 Eh -18479.62894 eV Components: Nuclear Repulsion : 924.67127077354155 Eh 25161.58447 eV Electronic Energy : -1603.78517935297737 Eh -43641.21341 eV One Electron Energy: -2759.10513373576896 Eh -75079.06763 eV Two Electron Energy: 1155.31995438279159 Eh 31437.85423 eV Virial components: Potential Energy : -1351.65266899420931 Eh -36780.33900 eV Kinetic Energy : 672.53876041477361 Eh 18300.71006 eV Virial Ratio : 2.00977660850448 DFT components: N(Alpha) : 51.000049619051 electrons N(Beta) : 51.000049619051 electrons N(Total) : 102.000099238102 electrons E(X) : -87.625132587011 Eh E(C) : -3.472613466663 Eh E(XC) : -91.097746053673 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.1136e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4633e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8906e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2323e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.6329e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.8243e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 17.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029389267 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143297846886 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362067 0.000234456 -0.000022507 2 C : 0.000363890 -0.000152428 -0.000036592 3 N : 0.000148413 -0.000425851 -0.000029655 4 C : 0.000163148 0.000406771 -0.000001490 5 C : -0.000394556 0.000000282 0.000034487 6 C : -0.000615625 -0.000093995 0.000047484 7 N : -0.000350769 -0.000003413 0.000030227 8 C : 0.000031258 -0.000111879 -0.000005514 9 N : -0.000411232 -0.000312743 0.000017092 10 C : 0.000110795 -0.000558653 -0.000032964 11 O : 0.000439870 -0.000197733 -0.000049010 12 O : 0.000132152 0.000530754 -0.000005019 13 C : -0.000411291 0.000381770 0.000063305 14 C : 0.000439843 0.000281575 -0.000028544 15 H : -0.000094361 -0.000056170 0.000003941 16 H : 0.000030716 -0.000106342 -0.000027103 17 H : 0.000015692 -0.000128416 -0.000013874 18 H : 0.000031362 -0.000123038 0.000025566 19 H : -0.000087598 0.000098719 -0.000008248 20 H : -0.000094330 0.000093622 0.000051270 21 H : -0.000079786 0.000077090 0.000005149 22 H : 0.000099383 0.000047813 -0.000034552 23 H : 0.000104117 0.000045952 0.000020101 24 H : 0.000066840 0.000071856 -0.000003549 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 ... 0.0018135289 RMS gradient ... 0.0002137264 MAX gradient ... 0.0006156254 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001570065 0.001454854 -0.000629075 2 C : -0.001962162 0.001251255 0.000718441 3 N : 0.000410960 -0.001969130 -0.000141503 4 C : -0.000096612 -0.001607604 0.000937484 5 C : -0.001426444 -0.000366973 0.000448878 6 C : -0.000420694 0.000480173 -0.000103573 7 N : 0.001850387 0.000614949 -0.000509209 8 C : -0.000177394 0.000843251 0.000351888 9 N : 0.000591548 0.000423334 -0.000270723 10 C : 0.000480982 0.001453816 0.000095698 11 O : 0.000554411 -0.000176293 -0.000384257 12 O : -0.000295269 0.000556723 -0.000477881 13 C : 0.000351361 -0.000714623 -0.000116730 14 C : -0.000678462 -0.001643820 0.000073467 15 H : 0.000110929 -0.000762816 0.000032739 16 H : -0.000084041 -0.000042336 -0.000137246 17 H : -0.000090736 -0.000161491 -0.000038438 18 H : -0.000258067 -0.000366072 0.000190787 19 H : -0.000256388 0.000132320 -0.000110809 20 H : -0.000110790 -0.000003143 0.000137936 21 H : -0.000126606 0.000251804 -0.000030018 22 H : 0.000058644 0.000255680 -0.000071363 23 H : 0.000138350 -0.000013890 0.000216316 24 H : -0.000133971 0.000110030 -0.000182808 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002414365 0.0001466362 -0.0003258833 Norm of the Cartesian gradient ... 0.0059460401 RMS gradient ... 0.0007007475 MAX gradient ... 0.0019691298 ------- TIMINGS ------- Total SCF gradient time .... 11.746 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.460 sec ( 3.9%) RI-J Coulomb gradient .... 2.506 sec ( 21.3%) XC gradient .... 8.751 sec ( 74.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143297847 Eh Current gradient norm .... 0.005946040 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 .... 0.997820779 Lowest eigenvalues of augmented Hessian: -0.000102181 0.000996939 0.006482837 0.013780826 0.015753662 Length of the computed step .... 0.066126618 The final length of the internal step .... 0.066126618 Converting the step to Cartesian space: Initial RMS(Int)= 0.0060618172 Transforming coordinates: Iter 0: RMS(Cart)= 0.0106500876 RMS(Int)= 0.9961115824 done Storing new coordinates .... done The predicted energy change is .... -0.000051314 Previously predicted energy change .... -0.000058768 Actually observed energy change .... -0.000077396 Ratio of predicted to observed change .... 1.316974854 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000773957 0.0000050000 NO RMS gradient 0.0003481793 0.0001000000 NO MAX gradient 0.0012653069 0.0003000000 NO RMS step 0.0060618172 0.0020000000 NO MAX step 0.0212898407 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.37 Max(Dihed) 1.22 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4135 -0.000608 0.0010 1.4145 2. B(N 2,C 1) 1.4000 -0.000281 0.0001 1.4001 3. B(C 3,N 0) 1.4252 -0.000096 -0.0003 1.4249 4. B(C 4,C 3) 1.4383 -0.000340 0.0005 1.4387 5. B(C 5,C 4) 1.3949 -0.000352 0.0006 1.3954 6. B(C 5,N 2) 1.3772 0.000010 -0.0004 1.3768 7. B(N 6,C 4) 1.3859 -0.001265 0.0023 1.3882 8. B(C 7,N 6) 1.3664 0.000103 -0.0006 1.3658 9. B(N 8,C 7) 1.3352 -0.000188 0.0000 1.3352 10. B(N 8,C 5) 1.3595 -0.001010 0.0015 1.3610 11. B(C 9,N 2) 1.4546 -0.000882 0.0020 1.4566 12. B(O 10,C 1) 1.2266 0.000612 -0.0005 1.2261 13. B(O 11,C 3) 1.2336 0.000559 -0.0004 1.2332 14. B(C 12,N 6) 1.4524 -0.000254 0.0004 1.4528 15. B(C 13,N 0) 1.4574 -0.001205 0.0028 1.4602 16. B(H 14,C 7) 1.0982 -0.000027 0.0001 1.0984 17. B(H 15,C 9) 1.1061 0.000067 -0.0001 1.1060 18. B(H 16,C 9) 1.1047 0.000148 -0.0003 1.1044 19. B(H 17,C 9) 1.1097 0.000193 -0.0004 1.1092 20. B(H 18,C 12) 1.1054 0.000056 -0.0001 1.1053 21. B(H 19,C 12) 1.1088 0.000108 -0.0002 1.1086 22. B(H 20,C 12) 1.1060 0.000106 -0.0002 1.1058 23. B(H 21,C 13) 1.1075 0.000036 0.0002 1.1077 24. B(H 22,C 13) 1.1078 0.000252 -0.0008 1.1070 25. B(H 23,C 13) 1.1043 0.000133 -0.0002 1.1041 26. A(C 3,N 0,C 13) 117.89 0.001107 -0.37 117.52 27. A(C 1,N 0,C 13) 114.93 -0.000424 0.09 115.02 28. A(C 1,N 0,C 3) 127.18 -0.000683 0.29 127.47 29. A(N 0,C 1,N 2) 117.05 0.000914 -0.25 116.79 30. A(N 0,C 1,O 10) 121.42 -0.000542 0.19 121.61 31. A(N 2,C 1,O 10) 121.53 -0.000374 0.16 121.69 32. A(C 1,N 2,C 9) 118.54 0.000308 -0.15 118.38 33. A(C 1,N 2,C 5) 119.74 -0.000693 0.26 120.00 34. A(C 5,N 2,C 9) 121.72 0.000386 -0.12 121.60 35. A(N 0,C 3,C 4) 110.77 0.000306 -0.12 110.65 36. A(N 0,C 3,O 11) 122.58 0.000110 0.01 122.59 37. A(C 4,C 3,O 11) 126.64 -0.000420 0.13 126.77 38. A(C 3,C 4,N 6) 130.97 -0.000313 0.07 131.05 39. A(C 3,C 4,C 5) 123.87 -0.000086 0.04 123.91 40. A(C 5,C 4,N 6) 105.11 0.000394 -0.10 105.01 41. A(N 2,C 5,C 4) 121.37 0.000241 -0.08 121.30 42. A(C 4,C 5,N 8) 111.70 -0.000065 0.05 111.76 43. A(N 2,C 5,N 8) 126.92 -0.000176 0.03 126.95 44. A(C 7,N 6,C 12) 127.82 -0.000275 0.10 127.92 45. A(C 4,N 6,C 12) 126.35 0.000504 -0.12 126.23 46. A(C 4,N 6,C 7) 105.78 -0.000233 0.02 105.80 47. A(N 8,C 7,H 14) 124.61 -0.000741 0.20 124.81 48. A(N 6,C 7,H 14) 121.84 0.000858 -0.29 121.55 49. A(N 6,C 7,N 8) 113.55 -0.000117 0.09 113.64 50. A(C 5,N 8,C 7) 103.85 0.000019 -0.06 103.79 51. A(H 15,C 9,H 17) 108.05 0.000064 -0.11 107.95 52. A(N 2,C 9,H 17) 111.12 0.000448 -0.19 110.93 53. A(H 15,C 9,H 16) 110.79 -0.000140 0.09 110.88 54. A(N 2,C 9,H 16) 107.83 -0.000016 0.01 107.83 55. A(H 16,C 9,H 17) 109.33 -0.000360 0.18 109.51 56. A(N 2,C 9,H 15) 109.73 0.000003 0.02 109.75 57. A(H 19,C 12,H 20) 109.28 -0.000166 0.09 109.37 58. A(H 18,C 12,H 20) 109.97 -0.000345 0.15 110.13 59. A(N 6,C 12,H 20) 109.05 0.000270 -0.10 108.95 60. A(H 18,C 12,H 19) 107.82 -0.000001 -0.04 107.78 61. A(N 6,C 12,H 19) 110.84 -0.000039 0.01 110.85 62. A(N 6,C 12,H 18) 109.87 0.000270 -0.11 109.77 63. A(H 21,C 13,H 23) 110.40 -0.000217 0.08 110.47 64. A(N 0,C 13,H 23) 107.07 -0.000238 0.07 107.15 65. A(H 21,C 13,H 22) 107.74 -0.000010 -0.07 107.67 66. A(N 0,C 13,H 22) 110.41 0.000068 -0.07 110.35 67. A(H 22,C 13,H 23) 110.69 0.000112 0.05 110.74 68. A(N 0,C 13,H 21) 110.55 0.000290 -0.05 110.50 69. D(N 2,C 1,N 0,C 13) -179.52 0.000110 0.03 -179.49 70. D(O 10,C 1,N 0,C 3) 179.92 -0.000113 0.33 180.25 71. D(O 10,C 1,N 0,C 13) -0.09 -0.000171 0.50 0.41 72. D(N 2,C 1,N 0,C 3) 0.49 0.000168 -0.13 0.36 73. D(C 5,N 2,C 1,O 10) 179.73 0.000211 -0.45 179.28 74. D(C 5,N 2,C 1,N 0) -0.84 -0.000071 0.01 -0.83 75. D(C 9,N 2,C 1,N 0) 179.64 -0.000136 0.50 180.14 76. D(C 9,N 2,C 1,O 10) 0.21 0.000146 0.04 0.24 77. D(O 11,C 3,N 0,C 13) 1.29 0.000271 -0.87 0.42 78. D(O 11,C 3,N 0,C 1) -178.72 0.000212 -0.69 -179.40 79. D(C 4,C 3,N 0,C 1) 0.63 -0.000150 0.06 0.69 80. D(C 4,C 3,N 0,C 13) -179.36 -0.000090 -0.12 -179.48 81. D(N 6,C 4,C 3,N 0) -178.54 0.000202 -0.52 -179.05 82. D(C 5,C 4,C 3,O 11) 177.82 -0.000318 0.88 178.70 83. D(C 5,C 4,C 3,N 0) -1.49 0.000057 0.10 -1.39 84. D(N 6,C 4,C 3,O 11) 0.78 -0.000173 0.27 1.04 85. D(N 8,C 5,C 4,N 6) -0.31 -0.000082 0.17 -0.14 86. D(N 8,C 5,C 4,C 3) -178.00 0.000046 -0.31 -178.31 87. D(N 2,C 5,C 4,C 3) 1.26 0.000014 -0.22 1.05 88. D(N 8,C 5,N 2,C 9) -1.33 0.000015 -0.20 -1.53 89. D(N 2,C 5,C 4,N 6) 178.95 -0.000114 0.27 179.22 90. D(N 8,C 5,N 2,C 1) 179.17 -0.000052 0.29 179.46 91. D(C 4,C 5,N 2,C 9) 179.53 0.000051 -0.32 179.21 92. D(C 4,C 5,N 2,C 1) 0.03 -0.000016 0.17 0.20 93. D(C 12,N 6,C 4,C 5) 177.94 0.000064 -0.17 177.77 94. D(C 12,N 6,C 4,C 3) -4.61 -0.000067 0.36 -4.24 95. D(C 7,N 6,C 4,C 5) 0.47 0.000153 -0.41 0.06 96. D(C 7,N 6,C 4,C 3) 177.93 0.000021 0.13 178.06 97. D(H 14,C 7,N 6,C 4) 179.61 -0.000081 0.24 179.85 98. D(N 8,C 7,N 6,C 12) -177.93 -0.000121 0.29 -177.64 99. D(N 8,C 7,N 6,C 4) -0.51 -0.000185 0.52 0.01 100. D(H 14,C 7,N 6,C 12) 2.19 -0.000017 0.01 2.20 101. D(C 5,N 8,C 7,H 14) -179.81 0.000028 -0.15 -179.96 102. D(C 5,N 8,C 7,N 6) 0.31 0.000132 -0.42 -0.11 103. D(C 7,N 8,C 5,C 4) 0.01 -0.000028 0.16 0.17 104. D(C 7,N 8,C 5,N 2) -179.20 0.000002 0.05 -179.15 105. D(H 17,C 9,N 2,C 1) 72.29 0.000328 -1.22 71.07 106. D(H 16,C 9,N 2,C 5) 12.58 0.000081 -0.63 11.96 107. D(H 16,C 9,N 2,C 1) -167.91 0.000142 -1.10 -169.01 108. D(H 15,C 9,N 2,C 5) 133.34 -0.000097 -0.50 132.84 109. D(H 15,C 9,N 2,C 1) -47.15 -0.000036 -0.98 -48.12 110. D(H 20,C 12,N 6,C 4) 167.07 0.000034 -0.15 166.92 111. D(H 19,C 12,N 6,C 7) 104.32 -0.000122 0.18 104.50 112. D(H 19,C 12,N 6,C 4) -72.60 -0.000022 -0.10 -72.69 113. D(H 18,C 12,N 6,C 7) -136.62 0.000024 0.06 -136.56 114. D(H 18,C 12,N 6,C 4) 46.47 0.000124 -0.21 46.25 115. D(H 23,C 13,N 0,C 1) 179.69 -0.000112 0.85 180.54 116. D(H 22,C 13,N 0,C 3) 120.26 -0.000136 1.08 121.34 117. D(H 22,C 13,N 0,C 1) -59.73 -0.000083 0.92 -58.82 118. D(H 21,C 13,N 0,C 3) -120.61 0.000079 0.91 -119.71 119. D(H 21,C 13,N 0,C 1) 59.39 0.000131 0.75 60.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.742 %) Internal coordinates : 0.000 s ( 0.873 %) B/P matrices and projection : 0.002 s (36.556 %) Hessian update/contruction : 0.000 s ( 9.777 %) Making the step : 0.001 s (29.201 %) Converting the step to Cartesian: 0.000 s ( 3.121 %) Storing new data : 0.000 s ( 0.982 %) Checking convergence : 0.000 s ( 1.331 %) Final printing : 0.001 s (17.394 %) Total time : 0.005 s Time for energy+gradient : 31.180 s Time for complete geometry iter : 31.213 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533329 0.655246 -0.082552 C 1.703781 -0.747352 -0.148685 N 0.542434 -1.526663 -0.084229 C 0.310141 1.374049 0.049961 C -0.804508 0.467806 0.130163 C -0.685957 -0.920564 0.054817 N -2.167127 0.706473 0.245767 C -2.762309 -0.522783 0.234278 N -1.898651 -1.534790 0.121515 C 0.676198 -2.975776 -0.146416 O 2.814325 -1.255001 -0.259202 O 0.264373 2.605858 0.088001 C -2.801426 2.004148 0.401930 C 2.766978 1.432079 -0.165168 H -3.851991 -0.634512 0.314977 H 1.338930 -3.254181 -0.987012 H -0.333048 -3.403043 -0.282639 H 1.123685 -3.372891 0.787603 H -2.371550 2.719992 -0.322333 H -2.628695 2.407722 1.419864 H -3.888334 1.895500 0.230104 H 3.286688 1.233867 -1.123065 H 3.454980 1.150192 0.654970 H 2.486354 2.497323 -0.091348 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.897572 1.238235 -0.156000 1 C 6.0000 0 12.011 3.219680 -1.412290 -0.280974 2 N 7.0000 0 14.007 1.025051 -2.884976 -0.159169 3 C 6.0000 0 12.011 0.586082 2.596576 0.094413 4 C 6.0000 0 12.011 -1.520300 0.884025 0.245973 5 C 6.0000 0 12.011 -1.296271 -1.739614 0.103588 6 N 7.0000 0 14.007 -4.095277 1.335041 0.464432 7 C 6.0000 0 12.011 -5.220008 -0.987917 0.442721 8 N 7.0000 0 14.007 -3.587931 -2.900333 0.229630 9 C 6.0000 0 12.011 1.277830 -5.623402 -0.276687 10 O 8.0000 0 15.999 5.318304 -2.371608 -0.489820 11 O 8.0000 0 15.999 0.499592 4.924358 0.166297 12 C 6.0000 0 12.011 -5.293928 3.787290 0.759538 13 C 6.0000 0 12.011 5.228830 2.706237 -0.312123 14 H 1.0000 0 1.008 -7.279209 -1.199053 0.595220 15 H 1.0000 0 1.008 2.530211 -6.149510 -1.865183 16 H 1.0000 0 1.008 -0.629369 -6.430818 -0.534110 17 H 1.0000 0 1.008 2.123458 -6.373839 1.488354 18 H 1.0000 0 1.008 -4.481579 5.140041 -0.609121 19 H 1.0000 0 1.008 -4.967514 4.549935 2.683154 20 H 1.0000 0 1.008 -7.347886 3.581977 0.434834 21 H 1.0000 0 1.008 6.210941 2.331670 -2.122286 22 H 1.0000 0 1.008 6.528967 2.173548 1.237713 23 H 1.0000 0 1.008 4.698528 4.719256 -0.172623 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414463276401 0.00000000 0.00000000 N 2 1 0 1.400074768045 116.73346055 0.00000000 C 1 2 3 1.424930313904 127.44569112 0.35847001 C 4 1 2 1.438802070623 110.63883807 0.70276043 C 3 2 1 1.376820527213 119.97888532 359.16591010 N 5 4 1 1.388184816824 131.05560251 180.94883229 C 7 5 4 1.365812646673 105.80162394 178.06222363 N 8 7 5 1.335207639770 113.64058860 0.02415355 C 3 2 1 1.456601414859 118.39969748 180.12150540 O 2 1 3 1.226062925378 121.59703342 179.88667902 O 4 1 2 1.233246416366 122.58745510 180.60483644 C 7 5 4 1.452818193876 126.23348931 355.76329231 C 1 2 3 1.460199978468 115.02960391 180.52807220 H 8 7 5 1.098363590253 121.55126753 179.85880567 H 10 3 2 1.106039718386 109.74849367 311.87254170 H 10 3 2 1.104396268788 107.83239073 190.98731578 H 10 3 2 1.109205214995 110.93289531 71.07105664 H 13 7 5 1.105343802216 109.76940035 46.25199507 H 13 7 5 1.108556468443 110.84561121 287.30445744 H 13 7 5 1.105756026152 108.94680085 166.91399667 H 14 1 2 1.107679728137 110.49481735 60.14184518 H 14 1 2 1.106993136604 110.34611255 301.18193351 H 14 1 2 1.104057737152 107.14430090 180.54163389 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672948218887 0.00000000 0.00000000 N 2 1 0 2.645757878617 116.73346055 0.00000000 C 1 2 3 2.692728053201 127.44569112 0.35847001 C 4 1 2 2.718941874396 110.63883807 0.70276043 C 3 2 1 2.601813731993 119.97888532 359.16591010 N 5 4 1 2.623289127065 131.05560251 180.94883229 C 7 5 4 2.581011852458 105.80162394 178.06222363 N 8 7 5 2.523176771084 113.64058860 0.02415355 C 3 2 1 2.752577760366 118.39969748 180.12150540 O 2 1 3 2.316923151919 121.59703342 179.88667902 O 4 1 2 2.330497982572 122.58745510 180.60483644 C 7 5 4 2.745428508803 126.23348931 355.76329231 C 1 2 3 2.759378060063 115.02960391 180.52807220 H 8 7 5 2.075606381048 121.55126753 179.85880567 H 10 3 2 2.090112160989 109.74849367 311.87254170 H 10 3 2 2.087006491334 107.83239073 190.98731578 H 10 3 2 2.096094082658 110.93289531 71.07105664 H 13 7 5 2.088797070016 109.76940035 46.25199507 H 13 7 5 2.094868129345 110.84561121 287.30445744 H 13 7 5 2.089576060361 108.94680085 166.91399667 H 14 1 2 2.093211330274 110.49481735 60.14184518 H 14 1 2 2.091913860311 110.34611255 301.18193351 H 14 1 2 2.086366759254 107.14430090 180.54163389 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5625 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14141 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 648 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.358116748008 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.235e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116115 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4838 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1136825612355779 0.00e+00 5.29e-05 1.65e-03 5.32e-03 0.700 1.9 2 -679.1137610890956466 -7.85e-05 4.87e-05 1.53e-03 4.10e-03 0.700 1.5 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -679.1138209163385682 -5.98e-05 1.24e-04 3.87e-03 2.98e-03 1.5 *** Restarting incremental Fock matrix formation *** 4 -679.1139596457416019 -1.39e-04 5.82e-05 2.03e-03 2.16e-04 2.0 5 -679.1139410836707384 1.86e-05 4.56e-05 1.61e-03 7.82e-04 1.5 6 -679.1139618982357433 -2.08e-05 9.41e-06 3.98e-04 5.38e-05 1.5 7 -679.1139614514360119 4.47e-07 6.94e-06 3.05e-04 1.68e-04 1.4 8 -679.1139619612457636 -5.10e-07 3.72e-06 1.44e-04 2.56e-05 1.4 9 -679.1139619045701465 5.67e-08 2.49e-06 9.77e-05 4.92e-05 1.4 10 -679.1139619780200292 -7.34e-08 5.00e-07 1.97e-05 3.41e-06 1.4 11 -679.1139619820215785 -4.00e-09 3.11e-07 1.45e-05 6.39e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11396198101681 Eh -18479.63039 eV Components: Nuclear Repulsion : 924.35811674800755 Eh 25153.06311 eV Electronic Energy : -1603.47207872902436 Eh -43632.69351 eV One Electron Energy: -2758.48480913336243 Eh -75062.18774 eV Two Electron Energy: 1155.01273040433807 Eh 31429.49424 eV Virial components: Potential Energy : -1351.64026878115305 Eh -36780.00157 eV Kinetic Energy : 672.52630680013624 Eh 18300.37118 eV Virial Ratio : 2.00979538661056 DFT components: N(Alpha) : 51.000053909941 electrons N(Beta) : 51.000053909941 electrons N(Total) : 102.000107819882 electrons E(X) : -87.622041700989 Eh E(C) : -3.472300099412 Eh E(XC) : -91.094341800401 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.0015e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4510e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1056e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9822e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.3944e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4562e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029378677 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143340657603 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000361601 0.000233866 -0.000022652 2 C : 0.000364910 -0.000153705 -0.000037217 3 N : 0.000148685 -0.000425201 -0.000030866 4 C : 0.000164212 0.000407180 -0.000002511 5 C : -0.000386599 0.000005466 0.000032242 6 C : -0.000604877 -0.000098490 0.000044757 7 N : -0.000352996 -0.000001195 0.000029939 8 C : 0.000013924 -0.000113153 -0.000005703 9 N : -0.000411895 -0.000314461 0.000016517 10 C : 0.000110970 -0.000558279 -0.000031148 11 O : 0.000439754 -0.000198940 -0.000046847 12 O : 0.000133808 0.000530246 -0.000002182 13 C : -0.000411337 0.000381884 0.000064113 14 C : 0.000438514 0.000282789 -0.000028435 15 H : -0.000094716 -0.000055985 0.000003772 16 H : 0.000030486 -0.000106736 -0.000027233 17 H : 0.000015623 -0.000128379 -0.000012986 18 H : 0.000031565 -0.000122486 0.000025653 19 H : -0.000087798 0.000098793 -0.000007956 20 H : -0.000094332 0.000093556 0.000051597 21 H : -0.000079598 0.000077057 0.000005473 22 H : 0.000099560 0.000048785 -0.000035061 23 H : 0.000104006 0.000045634 0.000019827 24 H : 0.000066529 0.000071753 -0.000003092 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 ... 0.0018091150 RMS gradient ... 0.0002132062 MAX gradient ... 0.0006048775 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000779589 0.000000914 0.000316205 2 C : -0.000303592 -0.000271354 -0.000358988 3 N : -0.000001383 0.000358007 0.000091444 4 C : 0.000395638 -0.000051588 -0.000737249 5 C : 0.000519139 -0.000126637 0.000138155 6 C : 0.000095284 -0.000167312 -0.000055372 7 N : -0.000256440 0.000172954 0.000375229 8 C : 0.000045763 0.000584027 -0.000688216 9 N : -0.000327294 -0.000327821 0.000483610 10 C : 0.000175031 0.000223074 -0.000024446 11 O : 0.000401061 -0.000187605 0.000092604 12 O : 0.000133630 0.000133781 0.000236041 13 C : 0.000053654 -0.000135526 0.000180464 14 C : 0.000026140 -0.000108395 0.000213775 15 H : 0.000009206 -0.000269220 -0.000027019 16 H : 0.000008360 0.000003473 0.000064598 17 H : -0.000001323 -0.000085617 0.000009481 18 H : -0.000166983 -0.000143556 0.000005577 19 H : -0.000029530 -0.000020476 -0.000020440 20 H : -0.000051697 0.000052379 -0.000017317 21 H : 0.000013158 -0.000023751 -0.000005390 22 H : 0.000099142 0.000122954 -0.000023676 23 H : -0.000035897 0.000099102 -0.000186075 24 H : -0.000021477 0.000168194 -0.000062998 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002156197 0.0001225565 -0.0003446179 Norm of the Cartesian gradient ... 0.0021030656 RMS gradient ... 0.0002478487 MAX gradient ... 0.0007795893 ------- TIMINGS ------- Total SCF gradient time .... 11.859 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.454 sec ( 3.8%) RI-J Coulomb gradient .... 2.529 sec ( 21.3%) XC gradient .... 8.849 sec ( 74.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143340658 Eh Current gradient norm .... 0.002103066 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 .... 0.998820471 Lowest eigenvalues of augmented Hessian: -0.000017419 0.000964205 0.006506611 0.012774942 0.015748127 Length of the computed step .... 0.048613159 The final length of the internal step .... 0.048613159 Converting the step to Cartesian space: Initial RMS(Int)= 0.0044563610 Transforming coordinates: Iter 0: RMS(Cart)= 0.0088879952 RMS(Int)= 0.0044556251 done Storing new coordinates .... done The predicted energy change is .... -0.000008730 Previously predicted energy change .... -0.000051314 Actually observed energy change .... -0.000042811 Ratio of predicted to observed change .... 0.834291442 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000428107 0.0000050000 NO RMS gradient 0.0001427648 0.0001000000 NO MAX gradient 0.0005589237 0.0003000000 NO RMS step 0.0044563610 0.0020000000 NO MAX step 0.0177458013 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.09 Max(Dihed) 1.02 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,N 0) 1.4145 0.000270 -0.0002 1.4143 2. B(N 2,C 1) 1.4001 -0.000111 0.0001 1.4002 3. B(C 3,N 0) 1.4249 -0.000559 0.0006 1.4255 4. B(C 4,C 3) 1.4388 0.000031 0.0000 1.4388 5. B(C 5,C 4) 1.3955 0.000114 -0.0000 1.3954 6. B(C 5,N 2) 1.3768 -0.000051 0.0000 1.3768 7. B(N 6,C 4) 1.3882 0.000368 -0.0001 1.3881 8. B(C 7,N 6) 1.3658 -0.000057 0.0000 1.3658 9. B(N 8,C 7) 1.3352 0.000057 -0.0000 1.3352 10. B(N 8,C 5) 1.3610 0.000246 -0.0001 1.3610 11. B(C 9,N 2) 1.4566 -0.000000 0.0001 1.4567 12. B(O 10,C 1) 1.2261 0.000433 -0.0002 1.2258 13. B(O 11,C 3) 1.2332 0.000136 -0.0001 1.2332 14. B(C 12,N 6) 1.4528 -0.000098 0.0001 1.4530 15. B(C 13,N 0) 1.4602 0.000212 -0.0000 1.4602 16. B(H 14,C 7) 1.0984 0.000016 -0.0000 1.0983 17. B(H 15,C 9) 1.1060 -0.000041 0.0001 1.1061 18. B(H 16,C 9) 1.1044 0.000031 -0.0001 1.1043 19. B(H 17,C 9) 1.1092 -0.000013 -0.0001 1.1091 20. B(H 18,C 12) 1.1053 -0.000014 0.0000 1.1053 21. B(H 19,C 12) 1.1086 -0.000006 -0.0000 1.1085 22. B(H 20,C 12) 1.1058 -0.000008 -0.0000 1.1057 23. B(H 21,C 13) 1.1077 0.000041 0.0001 1.1078 24. B(H 22,C 13) 1.1070 -0.000184 0.0001 1.1071 25. B(H 23,C 13) 1.1041 0.000166 -0.0002 1.1038 26. A(C 3,N 0,C 13) 117.52 -0.000521 0.07 117.59 27. A(C 1,N 0,C 13) 115.03 0.000292 -0.06 114.97 28. A(C 1,N 0,C 3) 127.45 0.000229 -0.01 127.43 29. A(N 0,C 1,N 2) 116.73 -0.000189 0.01 116.75 30. A(N 0,C 1,O 10) 121.60 0.000096 -0.01 121.58 31. A(N 2,C 1,O 10) 121.67 0.000093 -0.00 121.67 32. A(C 1,N 2,C 9) 118.40 -0.000066 -0.01 118.39 33. A(C 1,N 2,C 5) 119.98 0.000111 -0.01 119.97 34. A(C 5,N 2,C 9) 121.61 -0.000044 0.01 121.62 35. A(N 0,C 3,C 4) 110.64 -0.000086 -0.00 110.64 36. A(N 0,C 3,O 11) 122.59 -0.000090 0.02 122.61 37. A(C 4,C 3,O 11) 126.77 0.000176 -0.02 126.75 38. A(C 3,C 4,N 6) 131.06 -0.000006 0.00 131.06 39. A(C 3,C 4,C 5) 123.91 0.000067 -0.00 123.90 40. A(C 5,C 4,N 6) 105.01 -0.000061 -0.00 105.00 41. A(N 2,C 5,C 4) 121.28 -0.000132 0.00 121.29 42. A(C 4,C 5,N 8) 111.76 0.000027 -0.00 111.75 43. A(N 2,C 5,N 8) 126.96 0.000105 -0.00 126.95 44. A(C 7,N 6,C 12) 127.92 -0.000159 0.02 127.94 45. A(C 4,N 6,C 12) 126.23 0.000208 -0.03 126.20 46. A(C 4,N 6,C 7) 105.80 -0.000046 0.01 105.81 47. A(N 8,C 7,H 14) 124.81 -0.000362 0.06 124.87 48. A(N 6,C 7,H 14) 121.55 0.000205 -0.05 121.50 49. A(N 6,C 7,N 8) 113.64 0.000157 -0.02 113.63 50. A(C 5,N 8,C 7) 103.79 -0.000078 0.01 103.80 51. A(H 15,C 9,H 17) 107.95 -0.000005 -0.02 107.92 52. A(N 2,C 9,H 17) 110.93 0.000195 -0.05 110.88 53. A(H 15,C 9,H 16) 110.88 -0.000028 0.00 110.88 54. A(N 2,C 9,H 16) 107.83 0.000046 -0.01 107.82 55. A(H 16,C 9,H 17) 109.51 -0.000205 0.07 109.58 56. A(N 2,C 9,H 15) 109.75 -0.000002 0.02 109.77 57. A(H 19,C 12,H 20) 109.37 -0.000037 0.01 109.38 58. A(H 18,C 12,H 20) 110.13 0.000009 0.02 110.14 59. A(N 6,C 12,H 20) 108.95 -0.000075 0.01 108.95 60. A(H 18,C 12,H 19) 107.78 -0.000013 -0.01 107.77 61. A(N 6,C 12,H 19) 110.85 0.000126 -0.02 110.83 62. A(N 6,C 12,H 18) 109.77 -0.000009 -0.01 109.76 63. A(H 21,C 13,H 23) 110.47 -0.000140 -0.02 110.45 64. A(N 0,C 13,H 23) 107.14 -0.000031 -0.01 107.13 65. A(H 21,C 13,H 22) 107.67 -0.000118 -0.01 107.66 66. A(N 0,C 13,H 22) 110.35 0.000142 -0.06 110.29 67. A(H 22,C 13,H 23) 110.74 -0.000030 0.09 110.83 68. A(N 0,C 13,H 21) 110.49 0.000182 0.02 110.51 69. D(N 2,C 1,N 0,C 13) -179.47 -0.000037 -0.04 -179.51 70. D(O 10,C 1,N 0,C 3) -179.75 0.000053 -0.20 -179.96 71. D(O 10,C 1,N 0,C 13) 0.41 0.000061 -0.11 0.30 72. D(N 2,C 1,N 0,C 3) 0.36 -0.000045 -0.13 0.23 73. D(C 5,N 2,C 1,O 10) 179.28 -0.000082 0.16 179.44 74. D(C 5,N 2,C 1,N 0) -0.83 0.000016 0.09 -0.75 75. D(C 9,N 2,C 1,N 0) -179.88 0.000033 -0.04 -179.92 76. D(C 9,N 2,C 1,O 10) 0.23 -0.000065 0.03 0.26 77. D(O 11,C 3,N 0,C 13) 0.43 -0.000122 0.06 0.49 78. D(O 11,C 3,N 0,C 1) -179.40 -0.000114 0.14 -179.26 79. D(C 4,C 3,N 0,C 1) 0.70 0.000071 0.07 0.77 80. D(C 4,C 3,N 0,C 13) -179.47 0.000064 -0.01 -179.48 81. D(N 6,C 4,C 3,N 0) -179.05 -0.000077 0.00 -179.05 82. D(C 5,C 4,C 3,O 11) 178.71 0.000118 -0.04 178.67 83. D(C 5,C 4,C 3,N 0) -1.39 -0.000078 0.03 -1.36 84. D(N 6,C 4,C 3,O 11) 1.05 0.000118 -0.07 0.98 85. D(N 8,C 5,C 4,N 6) -0.15 0.000024 0.01 -0.14 86. D(N 8,C 5,C 4,C 3) -178.32 0.000024 -0.01 -178.34 87. D(N 2,C 5,C 4,C 3) 1.04 0.000061 -0.06 0.98 88. D(N 8,C 5,N 2,C 9) -1.54 0.000001 0.08 -1.46 89. D(N 2,C 5,C 4,N 6) 179.22 0.000061 -0.04 179.17 90. D(N 8,C 5,N 2,C 1) 179.45 0.000019 -0.06 179.39 91. D(C 4,C 5,N 2,C 9) 179.20 -0.000041 0.13 179.34 92. D(C 4,C 5,N 2,C 1) 0.19 -0.000024 -0.00 0.19 93. D(C 12,N 6,C 4,C 5) 177.77 -0.000092 0.11 177.88 94. D(C 12,N 6,C 4,C 3) -4.24 -0.000090 0.13 -4.11 95. D(C 7,N 6,C 4,C 5) 0.07 -0.000168 0.24 0.31 96. D(C 7,N 6,C 4,C 3) 178.06 -0.000166 0.27 178.33 97. D(H 14,C 7,N 6,C 4) 179.86 0.000049 -0.04 179.81 98. D(N 8,C 7,N 6,C 12) -177.63 0.000183 -0.28 -177.91 99. D(N 8,C 7,N 6,C 4) 0.02 0.000272 -0.42 -0.39 100. D(H 14,C 7,N 6,C 12) 2.21 -0.000040 0.09 2.30 101. D(C 5,N 8,C 7,H 14) -179.94 -0.000021 0.05 -179.89 102. D(C 5,N 8,C 7,N 6) -0.11 -0.000251 0.41 0.30 103. D(C 7,N 8,C 5,C 4) 0.16 0.000133 -0.26 -0.10 104. D(C 7,N 8,C 5,N 2) -179.16 0.000095 -0.21 -179.37 105. D(H 17,C 9,N 2,C 1) 71.07 0.000162 -0.66 70.41 106. D(H 16,C 9,N 2,C 5) 11.96 0.000071 -0.75 11.20 107. D(H 16,C 9,N 2,C 1) -169.01 0.000055 -0.62 -169.63 108. D(H 15,C 9,N 2,C 5) 132.84 0.000063 -0.75 132.10 109. D(H 15,C 9,N 2,C 1) -48.13 0.000048 -0.61 -48.74 110. D(H 20,C 12,N 6,C 4) 166.91 -0.000042 0.05 166.96 111. D(H 19,C 12,N 6,C 7) 104.50 0.000041 -0.11 104.39 112. D(H 19,C 12,N 6,C 4) -72.70 -0.000057 0.05 -72.64 113. D(H 18,C 12,N 6,C 7) -136.55 0.000098 -0.13 -136.68 114. D(H 18,C 12,N 6,C 4) 46.25 -0.000001 0.03 46.28 115. D(H 23,C 13,N 0,C 1) -179.46 -0.000045 0.88 -178.58 116. D(H 22,C 13,N 0,C 3) 121.33 -0.000012 1.02 122.35 117. D(H 22,C 13,N 0,C 1) -58.82 -0.000019 0.95 -57.87 118. D(H 21,C 13,N 0,C 3) -119.71 0.000046 0.97 -118.73 119. D(H 21,C 13,N 0,C 1) 60.14 0.000040 0.90 61.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.058 %) Internal coordinates : 0.000 s ( 0.069 %) B/P matrices and projection : 0.002 s ( 2.736 %) Hessian update/contruction : 0.054 s (89.762 %) Making the step : 0.002 s ( 4.064 %) Converting the step to Cartesian: 0.000 s ( 0.461 %) Storing new data : 0.000 s ( 0.140 %) Checking convergence : 0.000 s ( 0.185 %) Final printing : 0.002 s ( 2.523 %) Total time : 0.061 s Time for energy+gradient : 31.674 s Time for complete geometry iter : 31.767 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533344 0.655620 -0.080453 C 1.703715 -0.746740 -0.147380 N 0.542497 -1.526370 -0.082560 C 0.309383 1.374458 0.050779 C -0.805129 0.467922 0.130110 C -0.686085 -0.920442 0.055780 N -2.167838 0.706173 0.244364 C -2.762387 -0.523453 0.238520 N -1.898649 -1.534904 0.121603 C 0.676654 -2.975507 -0.146561 O 2.813970 -1.253983 -0.260168 O 0.262724 2.606200 0.087289 C -2.802117 2.004425 0.397054 C 2.767763 1.431242 -0.162583 H -3.852029 -0.634500 0.320504 H 1.329685 -3.253686 -0.994901 H -0.333831 -3.403287 -0.270865 H 1.136237 -3.371382 0.782021 H -2.372045 2.718206 -0.329136 H -2.628840 2.410598 1.413843 H -3.889068 1.895471 0.225792 H 3.279426 1.245518 -1.127385 H 3.461590 1.135517 0.647800 H 2.489629 2.495605 -0.072167 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.897601 1.238942 -0.152035 1 C 6.0000 0 12.011 3.219555 -1.411133 -0.278508 2 N 7.0000 0 14.007 1.025170 -2.884422 -0.156016 3 C 6.0000 0 12.011 0.584650 2.597350 0.095958 4 C 6.0000 0 12.011 -1.521474 0.884244 0.245872 5 C 6.0000 0 12.011 -1.296512 -1.739384 0.105410 6 N 7.0000 0 14.007 -4.096619 1.334474 0.461781 7 C 6.0000 0 12.011 -5.220155 -0.989182 0.450738 8 N 7.0000 0 14.007 -3.587926 -2.900547 0.229797 9 C 6.0000 0 12.011 1.278691 -5.622893 -0.276961 10 O 8.0000 0 15.999 5.317633 -2.369684 -0.491645 11 O 8.0000 0 15.999 0.496476 4.925004 0.164953 12 C 6.0000 0 12.011 -5.295233 3.787814 0.750323 13 C 6.0000 0 12.011 5.230314 2.704656 -0.307237 14 H 1.0000 0 1.008 -7.279279 -1.199031 0.605665 15 H 1.0000 0 1.008 2.512740 -6.148576 -1.880090 16 H 1.0000 0 1.008 -0.630849 -6.431281 -0.511861 17 H 1.0000 0 1.008 2.147177 -6.370989 1.477806 18 H 1.0000 0 1.008 -4.482515 5.136664 -0.621977 19 H 1.0000 0 1.008 -4.967788 4.555371 2.671777 20 H 1.0000 0 1.008 -7.349273 3.581921 0.426686 21 H 1.0000 0 1.008 6.197216 2.353687 -2.130449 22 H 1.0000 0 1.008 6.541457 2.145816 1.224165 23 H 1.0000 0 1.008 4.704717 4.716010 -0.136376 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414254920414 0.00000000 0.00000000 N 2 1 0 1.400162251278 116.74570389 0.00000000 C 1 2 3 1.425493467308 127.43235646 0.23141277 C 4 1 2 1.438833201219 110.63679622 0.76955918 C 3 2 1 1.376843939369 119.97654133 359.25368447 N 5 4 1 1.388089095213 131.05838723 180.94780167 C 7 5 4 1.365834322755 105.81110742 178.32240316 N 8 7 5 1.335195532357 113.62588764 359.60036601 C 3 2 1 1.456739770260 118.39167953 180.07812600 O 2 1 3 1.225839492049 121.58576968 179.81461810 O 4 1 2 1.233165161634 122.60910818 180.74100324 C 7 5 4 1.452955938352 126.19792127 355.89133359 C 1 2 3 1.460179867771 114.97430868 180.48334273 H 8 7 5 1.098349207118 121.50358826 179.80382225 H 10 3 2 1.106125107111 109.76988999 311.25759267 H 10 3 2 1.104321879477 107.81979799 190.36604509 H 10 3 2 1.109143479331 110.88139337 70.40644802 H 13 7 5 1.105349229216 109.76127624 46.28058571 H 13 7 5 1.108540937666 110.82688803 287.35936981 H 13 7 5 1.105741202989 108.95381700 166.96083843 H 14 1 2 1.107761677571 110.51214984 61.04348161 H 14 1 2 1.107054373841 110.28960672 302.12598686 H 14 1 2 1.103812573696 107.13200396 181.42059806 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672554483133 0.00000000 0.00000000 N 2 1 0 2.645923197971 116.74570389 0.00000000 C 1 2 3 2.693792258906 127.43235646 0.23141277 C 4 1 2 2.719000702697 110.63679622 0.76955918 C 3 2 1 2.601857974556 119.97654133 359.25368447 N 5 4 1 2.623108239435 131.05838723 180.94780167 C 7 5 4 2.581052814317 105.81110742 178.32240316 N 8 7 5 2.523153891389 113.62588764 359.60036601 C 3 2 1 2.752839214184 118.39167953 180.07812600 O 2 1 3 2.316500924118 121.58576968 179.81461810 O 4 1 2 2.330344433381 122.60910818 180.74100324 C 7 5 4 2.745688808139 126.19792127 355.89133359 C 1 2 3 2.759340056353 114.97430868 180.48334273 H 8 7 5 2.075579200863 121.50358826 179.80382225 H 10 3 2 2.090273522294 109.76988999 311.25759267 H 10 3 2 2.086865915908 107.81979799 190.36604509 H 10 3 2 2.095977419160 110.88139337 70.40644802 H 13 7 5 2.088807325560 109.76127624 46.28058571 H 13 7 5 2.094838780429 110.82688803 287.35936981 H 13 7 5 2.089548048642 108.95381700 166.96083843 H 14 1 2 2.093366192262 110.51214984 61.04348161 H 14 1 2 2.092029581920 110.28960672 302.12598686 H 14 1 2 2.085903467464 107.13200396 181.42059806 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5625 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14138 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 648 shell pairs la=2 lb=0: 717 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.357897035887 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.240e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.009 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-11 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 ... 116115 Total number of batches ... 1828 Average number of points per batch ... 63 Average number of grid points per atom ... 4838 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1138694160425757 0.00e+00 2.81e-05 1.25e-03 4.11e-03 0.700 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -679.1138977345591456 -2.83e-05 8.89e-05 3.81e-03 3.18e-03 1.4 *** Restarting incremental Fock matrix formation *** 3 -679.1139700849331575 -7.24e-05 1.72e-05 4.70e-04 8.82e-05 1.9 4 -679.1139707711462279 -6.86e-07 8.83e-06 2.20e-04 4.81e-05 1.4 5 -679.1139704953174032 2.76e-07 7.01e-06 1.70e-04 9.61e-05 1.4 6 -679.1139708425263279 -3.47e-07 2.76e-06 1.08e-04 1.78e-05 1.4 7 -679.1139708133040358 2.92e-08 1.97e-06 6.36e-05 3.46e-05 1.3 8 -679.1139708505505723 -3.72e-08 1.46e-06 4.38e-05 9.72e-06 1.3 9 -679.1139708433078113 7.24e-09 1.05e-06 3.25e-05 2.27e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11397085436272 Eh -18479.63063 eV Components: Nuclear Repulsion : 924.35789703588682 Eh 25153.05714 eV Electronic Energy : -1603.47186789024954 Eh -43632.68777 eV One Electron Energy: -2758.48520495070670 Eh -75062.19852 eV Two Electron Energy: 1155.01333706045716 Eh 31429.51075 eV Virial components: Potential Energy : -1351.64057076494100 Eh -36780.00979 eV Kinetic Energy : 672.52659991057817 Eh 18300.37916 eV Virial Ratio : 2.00979495970072 DFT components: N(Alpha) : 51.000056975578 electrons N(Beta) : 51.000056975578 electrons N(Total) : 102.000113951157 electrons E(X) : -87.622082033726 Eh E(C) : -3.472288501494 Eh E(XC) : -91.094370535220 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.2428e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2467e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0500e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1800e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2714e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2137e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 15.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029379129 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143349983343 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 9.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000361740 0.000233927 -0.000022242 2 C : 0.000365047 -0.000153400 -0.000036934 3 N : 0.000148700 -0.000425250 -0.000030631 4 C : 0.000163876 0.000407275 -0.000002199 5 C : -0.000386304 0.000005698 0.000032535 6 C : -0.000604193 -0.000098814 0.000045509 7 N : -0.000352958 -0.000001295 0.000029542 8 C : 0.000012757 -0.000113294 -0.000005290 9 N : -0.000411770 -0.000314572 0.000016565 10 C : 0.000111126 -0.000558309 -0.000031374 11 O : 0.000439715 -0.000198530 -0.000046872 12 O : 0.000133375 0.000530345 -0.000002055 13 C : -0.000411261 0.000381960 0.000062916 14 C : 0.000438925 0.000282258 -0.000027938 15 H : -0.000094737 -0.000056009 0.000004097 16 H : 0.000030402 -0.000107091 -0.000027670 17 H : 0.000015663 -0.000128362 -0.000012658 18 H : 0.000031634 -0.000122102 0.000025275 19 H : -0.000087803 0.000098767 -0.000008339 20 H : -0.000094378 0.000093642 0.000051236 21 H : -0.000079647 0.000077068 0.000005219 22 H : 0.000099659 0.000049231 -0.000035374 23 H : 0.000103742 0.000045054 0.000019371 24 H : 0.000066688 0.000071803 -0.000002690 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 ... 0.0018087901 RMS gradient ... 0.0002131680 MAX gradient ... 0.0006041931 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000482573 -0.000110164 0.000169363 2 C : 0.000082937 -0.000266761 -0.000139100 3 N : -0.000000316 0.000340853 0.000095154 4 C : 0.000215732 0.000093640 -0.000507967 5 C : 0.000393276 -0.000067409 0.000281654 6 C : 0.000076645 -0.000117628 0.000145234 7 N : -0.000272502 0.000046311 -0.000206614 8 C : 0.000064597 0.000388980 0.000284185 9 N : -0.000292908 -0.000225904 -0.000292617 10 C : 0.000046816 0.000061883 -0.000092556 11 O : 0.000095950 0.000058464 0.000013777 12 O : -0.000044665 0.000091448 0.000169425 13 C : 0.000010282 -0.000038377 0.000027836 14 C : 0.000107092 -0.000014256 0.000076385 15 H : 0.000007469 -0.000166001 0.000007507 16 H : 0.000038128 0.000038204 0.000087624 17 H : 0.000014284 -0.000057222 0.000019733 18 H : -0.000130148 -0.000105267 0.000017322 19 H : -0.000012266 0.000006680 -0.000012229 20 H : -0.000019183 0.000005605 -0.000018451 21 H : 0.000015599 -0.000022254 0.000006190 22 H : 0.000078937 0.000068997 0.000001467 23 H : 0.000037431 0.000012202 -0.000114757 24 H : -0.000030615 -0.000022025 -0.000018565 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001862914 0.0001041758 -0.0003624447 Norm of the Cartesian gradient ... 0.0013612124 RMS gradient ... 0.0001604204 MAX gradient ... 0.0005079668 ------- TIMINGS ------- Total SCF gradient time .... 12.115 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.494 sec ( 4.1%) RI-J Coulomb gradient .... 2.517 sec ( 20.8%) XC gradient .... 9.077 sec ( 74.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143349983 Eh Current gradient norm .... 0.001361212 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 .... 0.999615901 Lowest eigenvalues of augmented Hessian: -0.000007677 0.000930667 0.006516093 0.010030975 0.015746422 Length of the computed step .... 0.027724375 The final length of the internal step .... 0.027724375 Converting the step to Cartesian space: Initial RMS(Int)= 0.0025414893 Transforming coordinates: Iter 0: RMS(Cart)= 0.0049071734 RMS(Int)= 0.5758683830 done Storing new coordinates .... done The predicted energy change is .... -0.000003841 Previously predicted energy change .... -0.000008730 Actually observed energy change .... -0.000009326 Ratio of predicted to observed change .... 1.068202739 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000093257 0.0000050000 NO RMS gradient 0.0000783631 0.0001000000 YES MAX gradient 0.0002951592 0.0003000000 YES RMS step 0.0025414893 0.0020000000 NO MAX step 0.0112369344 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.07 Max(Dihed) 0.64 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,N 0) 1.4143 0.000064 -0.0002 1.4141 2. B(N 2,C 1) 1.4002 -0.000025 0.0001 1.4003 3. B(C 3,N 0) 1.4255 -0.000114 0.0004 1.4259 4. B(C 4,C 3) 1.4388 0.000054 -0.0000 1.4388 5. B(C 5,C 4) 1.3954 0.000073 -0.0001 1.3954 6. B(C 5,N 2) 1.3768 -0.000014 0.0000 1.3769 7. B(N 6,C 4) 1.3881 0.000295 -0.0003 1.3878 8. B(C 7,N 6) 1.3658 -0.000070 0.0001 1.3659 9. B(N 8,C 7) 1.3352 0.000064 -0.0000 1.3352 10. B(N 8,C 5) 1.3610 0.000222 -0.0002 1.3608 11. B(C 9,N 2) 1.4567 0.000056 -0.0000 1.4567 12. B(O 10,C 1) 1.2258 0.000061 -0.0001 1.2257 13. B(O 11,C 3) 1.2332 0.000098 -0.0001 1.2331 14. B(C 12,N 6) 1.4530 -0.000046 0.0001 1.4531 15. B(C 13,N 0) 1.4602 0.000191 -0.0002 1.4599 16. B(H 14,C 7) 1.0983 0.000010 -0.0000 1.0983 17. B(H 15,C 9) 1.1061 -0.000051 0.0001 1.1062 18. B(H 16,C 9) 1.1043 0.000004 -0.0000 1.1043 19. B(H 17,C 9) 1.1091 -0.000003 -0.0000 1.1091 20. B(H 18,C 12) 1.1053 0.000005 -0.0000 1.1053 21. B(H 19,C 12) 1.1085 -0.000019 0.0000 1.1086 22. B(H 20,C 12) 1.1057 -0.000012 0.0000 1.1057 23. B(H 21,C 13) 1.1078 0.000020 -0.0000 1.1078 24. B(H 22,C 13) 1.1071 -0.000063 0.0001 1.1072 25. B(H 23,C 13) 1.1038 -0.000012 -0.0001 1.1037 26. A(C 3,N 0,C 13) 117.59 -0.000115 0.05 117.64 27. A(C 1,N 0,C 13) 114.97 -0.000042 -0.02 114.95 28. A(C 1,N 0,C 3) 127.43 0.000157 -0.03 127.40 29. A(N 0,C 1,N 2) 116.75 -0.000133 0.03 116.77 30. A(N 0,C 1,O 10) 121.59 -0.000045 -0.00 121.58 31. A(N 2,C 1,O 10) 121.67 0.000178 -0.03 121.64 32. A(C 1,N 2,C 9) 118.39 -0.000036 -0.00 118.39 33. A(C 1,N 2,C 5) 119.98 0.000111 -0.02 119.95 34. A(C 5,N 2,C 9) 121.63 -0.000075 0.01 121.64 35. A(N 0,C 3,C 4) 110.64 -0.000102 0.01 110.65 36. A(N 0,C 3,O 11) 122.61 0.000119 -0.01 122.60 37. A(C 4,C 3,O 11) 126.75 -0.000017 -0.01 126.75 38. A(C 3,C 4,N 6) 131.06 -0.000001 0.00 131.06 39. A(C 3,C 4,C 5) 123.91 0.000063 -0.01 123.90 40. A(C 5,C 4,N 6) 105.01 -0.000063 0.01 105.01 41. A(N 2,C 5,C 4) 121.29 -0.000096 0.02 121.31 42. A(C 4,C 5,N 8) 111.75 0.000019 -0.01 111.75 43. A(N 2,C 5,N 8) 126.95 0.000077 -0.01 126.94 44. A(C 7,N 6,C 12) 127.94 -0.000100 0.02 127.96 45. A(C 4,N 6,C 12) 126.20 0.000096 -0.03 126.17 46. A(C 4,N 6,C 7) 105.81 0.000003 0.01 105.82 47. A(N 8,C 7,H 14) 124.87 -0.000221 0.06 124.93 48. A(N 6,C 7,H 14) 121.50 0.000129 -0.04 121.46 49. A(N 6,C 7,N 8) 113.63 0.000092 -0.02 113.61 50. A(C 5,N 8,C 7) 103.80 -0.000052 0.01 103.82 51. A(H 15,C 9,H 17) 107.92 -0.000000 -0.02 107.91 52. A(N 2,C 9,H 17) 110.88 0.000133 -0.04 110.84 53. A(H 15,C 9,H 16) 110.88 0.000016 -0.01 110.87 54. A(N 2,C 9,H 16) 107.82 0.000051 -0.01 107.81 55. A(H 16,C 9,H 17) 109.58 -0.000156 0.07 109.65 56. A(N 2,C 9,H 15) 109.77 -0.000043 0.01 109.78 57. A(H 19,C 12,H 20) 109.38 0.000000 0.01 109.39 58. A(H 18,C 12,H 20) 110.14 0.000003 0.01 110.15 59. A(N 6,C 12,H 20) 108.95 -0.000053 0.01 108.97 60. A(H 18,C 12,H 19) 107.77 -0.000002 -0.01 107.76 61. A(N 6,C 12,H 19) 110.83 0.000035 -0.01 110.81 62. A(N 6,C 12,H 18) 109.76 0.000018 -0.01 109.75 63. A(H 21,C 13,H 23) 110.45 -0.000043 0.00 110.45 64. A(N 0,C 13,H 23) 107.13 -0.000091 0.01 107.14 65. A(H 21,C 13,H 22) 107.65 -0.000108 0.01 107.67 66. A(N 0,C 13,H 22) 110.29 0.000097 -0.04 110.25 67. A(H 22,C 13,H 23) 110.83 0.000008 0.03 110.86 68. A(N 0,C 13,H 21) 110.51 0.000143 -0.02 110.49 69. D(N 2,C 1,N 0,C 13) -179.52 -0.000004 -0.04 -179.55 70. D(O 10,C 1,N 0,C 3) -179.95 -0.000010 -0.07 -180.03 71. D(O 10,C 1,N 0,C 13) 0.30 0.000004 -0.10 0.20 72. D(N 2,C 1,N 0,C 3) 0.23 -0.000017 -0.02 0.22 73. D(C 5,N 2,C 1,O 10) 179.44 -0.000024 0.09 179.53 74. D(C 5,N 2,C 1,N 0) -0.75 -0.000016 0.03 -0.71 75. D(C 9,N 2,C 1,N 0) -179.92 -0.000013 0.02 -179.90 76. D(C 9,N 2,C 1,O 10) 0.26 -0.000021 0.08 0.34 77. D(O 11,C 3,N 0,C 13) 0.48 -0.000081 0.14 0.62 78. D(O 11,C 3,N 0,C 1) -179.26 -0.000068 0.12 -179.14 79. D(C 4,C 3,N 0,C 1) 0.77 0.000057 -0.06 0.71 80. D(C 4,C 3,N 0,C 13) -179.49 0.000043 -0.04 -179.53 81. D(N 6,C 4,C 3,N 0) -179.05 -0.000025 -0.05 -179.10 82. D(C 5,C 4,C 3,O 11) 178.67 0.000060 -0.06 178.61 83. D(C 5,C 4,C 3,N 0) -1.36 -0.000071 0.13 -1.23 84. D(N 6,C 4,C 3,O 11) 0.98 0.000106 -0.23 0.74 85. D(N 8,C 5,C 4,N 6) -0.14 0.000032 0.01 -0.13 86. D(N 8,C 5,C 4,C 3) -178.33 0.000068 -0.13 -178.46 87. D(N 2,C 5,C 4,C 3) 0.98 0.000048 -0.12 0.86 88. D(N 8,C 5,N 2,C 9) -1.46 -0.000024 0.06 -1.40 89. D(N 2,C 5,C 4,N 6) 179.18 0.000012 0.02 179.20 90. D(N 8,C 5,N 2,C 1) 179.39 -0.000021 0.04 179.43 91. D(C 4,C 5,N 2,C 9) 179.33 -0.000000 0.04 179.38 92. D(C 4,C 5,N 2,C 1) 0.19 0.000002 0.03 0.22 93. D(C 12,N 6,C 4,C 5) 177.88 0.000011 -0.02 177.85 94. D(C 12,N 6,C 4,C 3) -4.11 -0.000026 0.13 -3.98 95. D(C 7,N 6,C 4,C 5) 0.31 0.000040 -0.06 0.25 96. D(C 7,N 6,C 4,C 3) 178.32 0.000003 0.09 178.41 97. D(H 14,C 7,N 6,C 4) 179.80 -0.000011 0.02 179.83 98. D(N 8,C 7,N 6,C 12) -177.91 -0.000082 0.05 -177.86 99. D(N 8,C 7,N 6,C 4) -0.40 -0.000105 0.08 -0.32 100. D(H 14,C 7,N 6,C 12) 2.29 0.000013 -0.01 2.28 101. D(C 5,N 8,C 7,H 14) -179.90 0.000024 -0.03 -179.94 102. D(C 5,N 8,C 7,N 6) 0.31 0.000122 -0.08 0.23 103. D(C 7,N 8,C 5,C 4) -0.09 -0.000091 0.05 -0.05 104. D(C 7,N 8,C 5,N 2) -179.36 -0.000069 0.04 -179.32 105. D(H 17,C 9,N 2,C 1) 70.41 0.000132 -0.64 69.76 106. D(H 16,C 9,N 2,C 5) 11.20 0.000054 -0.61 10.60 107. D(H 16,C 9,N 2,C 1) -169.63 0.000052 -0.60 -170.23 108. D(H 15,C 9,N 2,C 5) 132.10 0.000079 -0.62 131.48 109. D(H 15,C 9,N 2,C 1) -48.74 0.000077 -0.61 -49.35 110. D(H 20,C 12,N 6,C 4) 166.96 0.000015 -0.04 166.92 111. D(H 19,C 12,N 6,C 7) 104.39 -0.000028 0.00 104.40 112. D(H 19,C 12,N 6,C 4) -72.64 0.000003 -0.03 -72.68 113. D(H 18,C 12,N 6,C 7) -136.69 0.000002 -0.02 -136.70 114. D(H 18,C 12,N 6,C 4) 46.28 0.000033 -0.06 46.22 115. D(H 23,C 13,N 0,C 1) -178.58 0.000008 0.27 -178.31 116. D(H 22,C 13,N 0,C 3) 122.35 0.000028 0.27 122.62 117. D(H 22,C 13,N 0,C 1) -57.87 0.000017 0.29 -57.58 118. D(H 21,C 13,N 0,C 3) -118.73 0.000045 0.25 -118.48 119. D(H 21,C 13,N 0,C 1) 61.04 0.000034 0.27 61.31 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.717 %) Internal coordinates : 0.000 s ( 0.874 %) B/P matrices and projection : 0.002 s (36.113 %) Hessian update/contruction : 0.000 s ( 9.796 %) Making the step : 0.001 s (29.388 %) Converting the step to Cartesian: 0.000 s ( 3.116 %) Storing new data : 0.000 s ( 1.009 %) Checking convergence : 0.000 s ( 1.502 %) Final printing : 0.001 s (17.462 %) Total time : 0.004 s Time for energy+gradient : 28.843 s Time for complete geometry iter : 28.877 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533326 0.655983 -0.079829 C 1.703462 -0.746227 -0.147008 N 0.542433 -1.526304 -0.082177 C 0.308762 1.374562 0.051487 C -0.805763 0.467959 0.129098 C -0.686217 -0.920349 0.055800 N -2.168193 0.705906 0.243584 C -2.762708 -0.523848 0.237676 N -1.898431 -1.534977 0.122344 C 0.677021 -2.975400 -0.146074 O 2.813459 -1.253462 -0.261107 O 0.261606 2.606256 0.086176 C -2.802140 2.004498 0.395855 C 2.768004 1.430828 -0.161208 H -3.852422 -0.634174 0.319378 H 1.321380 -3.254242 -1.000940 H -0.334421 -3.403822 -0.259529 H 1.147271 -3.369100 0.778048 H -2.371279 2.717982 -0.330142 H -2.628831 2.410598 1.412685 H -3.889102 1.896163 0.224246 H 3.277306 1.248513 -1.127899 H 3.462967 1.130371 0.646621 H 2.491111 2.494986 -0.065787 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.897566 1.239629 -0.150854 1 C 6.0000 0 12.011 3.219077 -1.410165 -0.277805 2 N 7.0000 0 14.007 1.025050 -2.884296 -0.155292 3 C 6.0000 0 12.011 0.583475 2.597547 0.097297 4 C 6.0000 0 12.011 -1.522671 0.884314 0.243959 5 C 6.0000 0 12.011 -1.296762 -1.739207 0.105447 6 N 7.0000 0 14.007 -4.097290 1.333969 0.460307 7 C 6.0000 0 12.011 -5.220761 -0.989929 0.449142 8 N 7.0000 0 14.007 -3.587515 -2.900686 0.231197 9 C 6.0000 0 12.011 1.279384 -5.622691 -0.276039 10 O 8.0000 0 15.999 5.316667 -2.368699 -0.493420 11 O 8.0000 0 15.999 0.494364 4.925109 0.162848 12 C 6.0000 0 12.011 -5.295276 3.787952 0.748057 13 C 6.0000 0 12.011 5.230769 2.703874 -0.304639 14 H 1.0000 0 1.008 -7.280023 -1.198415 0.603536 15 H 1.0000 0 1.008 2.497046 -6.149626 -1.891503 16 H 1.0000 0 1.008 -0.631964 -6.432291 -0.490439 17 H 1.0000 0 1.008 2.168027 -6.366677 1.470298 18 H 1.0000 0 1.008 -4.481069 5.136242 -0.623878 19 H 1.0000 0 1.008 -4.967771 4.555370 2.669587 20 H 1.0000 0 1.008 -7.349338 3.583228 0.423764 21 H 1.0000 0 1.008 6.193211 2.359347 -2.131420 22 H 1.0000 0 1.008 6.544059 2.136091 1.221937 23 H 1.0000 0 1.008 4.707518 4.714840 -0.124319 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414091224868 0.00000000 0.00000000 N 2 1 0 1.400253469179 116.77299704 0.00000000 C 1 2 3 1.425888437841 127.40319848 0.21735110 C 4 1 2 1.438790682244 110.65100977 0.70900580 C 3 2 1 1.376880686858 119.95749634 359.28596905 N 5 4 1 1.387782780996 131.06280017 180.90138070 C 7 5 4 1.365934439376 105.81736468 178.41668558 N 8 7 5 1.335162391187 113.60552224 359.68874503 C 3 2 1 1.456735073320 118.39442467 180.09673215 O 2 1 3 1.225723851594 121.58243711 179.75625255 O 4 1 2 1.233083529300 122.60314390 180.85721250 C 7 5 4 1.453071222219 126.17019162 356.02009294 C 1 2 3 1.459943710453 114.95325815 180.44642084 H 8 7 5 1.098328154830 121.46272744 179.83389175 H 10 3 2 1.106231122221 109.78274542 310.65237647 H 10 3 2 1.104279081366 107.80718179 189.77135974 H 10 3 2 1.109114898731 110.83828868 69.76295835 H 13 7 5 1.105338051906 109.75357920 46.22185927 H 13 7 5 1.108556029660 110.81194159 287.32362594 H 13 7 5 1.105745825801 108.96846353 166.91699869 H 14 1 2 1.107753947066 110.49434796 61.31230591 H 14 1 2 1.107175324253 110.25145919 302.41622227 H 14 1 2 1.103723720918 107.14131244 181.69046598 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672245143382 0.00000000 0.00000000 N 2 1 0 2.646095574822 116.77299704 0.00000000 C 1 2 3 2.694538645045 127.40319848 0.21735110 C 4 1 2 2.718920353479 110.65100977 0.70900580 C 3 2 1 2.601927417248 119.95749634 359.28596905 N 5 4 1 2.622529389455 131.06280017 180.90138070 C 7 5 4 2.581242007312 105.81736468 178.41668558 N 8 7 5 2.523091263655 113.60552224 359.68874503 C 3 2 1 2.752830338252 118.39442467 180.09673215 O 2 1 3 2.316282395328 121.58243711 179.75625255 O 4 1 2 2.330190170627 122.60314390 180.85721250 C 7 5 4 2.745906663076 126.17019162 356.02009294 C 1 2 3 2.758893783697 114.95325815 180.44642084 H 8 7 5 2.075539417804 121.46272744 179.83389175 H 10 3 2 2.090473861818 109.78274542 310.65237647 H 10 3 2 2.086785039200 107.80718179 189.77135974 H 10 3 2 2.095923409654 110.83828868 69.76295835 H 13 7 5 2.088786203504 109.75357920 46.22185927 H 13 7 5 2.094867300164 110.81194159 287.32362594 H 13 7 5 2.089556784490 108.96846353 166.91699869 H 14 1 2 2.093351583726 110.49434796 61.31230591 H 14 1 2 2.092258145073 110.25145919 302.41622227 H 14 1 2 2.085735560048 107.14131244 181.69046598 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5626 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14138 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 648 shell pairs la=2 lb=0: 718 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.385777097846 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.237e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116117 Total number of batches ... 1828 Average number of points per batch ... 63 Average number of grid points per atom ... 4838 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------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 -679.1139438418305190 0.00e+00 7.02e-05 2.75e-03 1.81e-04 2.0 *** Restarting incremental Fock matrix formation *** 2 -679.1139731135200464 -2.93e-05 2.64e-05 8.05e-04 1.80e-04 2.0 3 -679.1139751907697928 -2.08e-06 8.54e-06 3.55e-04 7.04e-05 1.4 4 -679.1139748826157074 3.08e-07 6.54e-06 2.47e-04 1.45e-04 1.4 5 -679.1139752712653035 -3.89e-07 3.65e-06 1.31e-04 1.55e-05 1.4 6 -679.1139752187860950 5.25e-08 2.65e-06 9.17e-05 4.21e-05 1.4 7 -679.1139752836542129 -6.49e-08 1.25e-06 3.71e-05 7.75e-06 1.3 8 -679.1139752786035615 5.05e-09 9.11e-07 3.26e-05 1.60e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11397528374494 Eh -18479.63075 eV Components: Nuclear Repulsion : 924.38577709784579 Eh 25153.81579 eV Electronic Energy : -1603.49975238159072 Eh -43633.44654 eV One Electron Energy: -2758.54127129131075 Eh -75063.72416 eV Two Electron Energy: 1155.04151890972003 Eh 31430.27761 eV Virial components: Potential Energy : -1351.64184761511547 Eh -36780.04453 eV Kinetic Energy : 672.52787233137053 Eh 18300.41378 eV Virial Ratio : 2.00979305575774 DFT components: N(Alpha) : 51.000058848345 electrons N(Beta) : 51.000058848345 electrons N(Total) : 102.000117696689 electrons E(X) : -87.622382162242 Eh E(C) : -3.472308720310 Eh E(XC) : -91.094690882552 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.0507e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2574e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.1059e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1021e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6020e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2070e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029380467 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143355750619 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000361880 0.000234031 -0.000022157 2 C : 0.000365042 -0.000153189 -0.000036806 3 N : 0.000148698 -0.000425351 -0.000030548 4 C : 0.000163612 0.000407282 -0.000001961 5 C : -0.000386836 0.000005443 0.000032342 6 C : -0.000604782 -0.000098591 0.000045448 7 N : -0.000352742 -0.000001613 0.000029410 8 C : 0.000013337 -0.000113287 -0.000005439 9 N : -0.000411587 -0.000314511 0.000016901 10 C : 0.000111273 -0.000558335 -0.000031242 11 O : 0.000439656 -0.000198322 -0.000046981 12 O : 0.000133034 0.000530432 -0.000002238 13 C : -0.000411095 0.000382019 0.000062712 14 C : 0.000439198 0.000281979 -0.000027570 15 H : -0.000094755 -0.000056009 0.000004070 16 H : 0.000030319 -0.000107406 -0.000027983 17 H : 0.000015711 -0.000128359 -0.000012275 18 H : 0.000031720 -0.000121745 0.000025000 19 H : -0.000087719 0.000098754 -0.000008373 20 H : -0.000094403 0.000093668 0.000051208 21 H : -0.000079677 0.000077082 0.000005179 22 H : 0.000099688 0.000049325 -0.000035404 23 H : 0.000103648 0.000044883 0.000019252 24 H : 0.000066780 0.000071818 -0.000002544 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 ... 0.0018089685 RMS gradient ... 0.0002131890 MAX gradient ... 0.0006047821 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000063958 -0.000065435 -0.000027556 2 C : 0.000240817 -0.000145118 0.000012045 3 N : 0.000036986 0.000136678 -0.000000443 4 C : 0.000035093 0.000132802 -0.000072914 5 C : 0.000096648 -0.000025969 0.000105469 6 C : -0.000010757 -0.000014661 0.000111079 7 N : -0.000061648 -0.000057225 -0.000101831 8 C : -0.000006768 0.000202479 0.000100452 9 N : -0.000080451 -0.000093758 -0.000121824 10 C : -0.000079074 -0.000029988 -0.000093741 11 O : -0.000116922 0.000169275 -0.000039697 12 O : -0.000123507 -0.000001465 -0.000004896 13 C : -0.000004517 0.000014939 0.000023973 14 C : 0.000070449 0.000003312 -0.000004935 15 H : 0.000007372 -0.000073190 0.000004642 16 H : 0.000063967 0.000076794 0.000082376 17 H : 0.000018625 -0.000034463 0.000016533 18 H : -0.000087479 -0.000072005 0.000043116 19 H : -0.000002534 0.000003845 -0.000005268 20 H : 0.000000729 0.000006931 -0.000011296 21 H : 0.000008243 -0.000007853 0.000004034 22 H : 0.000024035 0.000023815 0.000007872 23 H : 0.000059282 -0.000059235 -0.000028126 24 H : -0.000024631 -0.000090503 0.000000936 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001748825 0.0000953281 -0.0003738924 Norm of the Cartesian gradient ... 0.0006347377 RMS gradient ... 0.0000748046 MAX gradient ... 0.0002408174 ------- TIMINGS ------- Total SCF gradient time .... 11.763 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.459 sec ( 3.9%) RI-J Coulomb gradient .... 2.512 sec ( 21.4%) XC gradient .... 8.762 sec ( 74.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143355751 Eh Current gradient norm .... 0.000634738 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 .... 0.998165124 Lowest eigenvalues of augmented Hessian: -0.000013306 0.000980357 0.003500650 0.006705329 0.015746892 Length of the computed step .... 0.060661990 The final length of the internal step .... 0.060661990 Converting the step to Cartesian space: Initial RMS(Int)= 0.0055608755 Transforming coordinates: Iter 0: RMS(Cart)= 0.0103576551 RMS(Int)= 0.5759425016 done Storing new coordinates .... done The predicted energy change is .... -0.000006677 Previously predicted energy change .... -0.000003841 Actually observed energy change .... -0.000005767 Ratio of predicted to observed change .... 1.501360340 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000057673 0.0000050000 NO RMS gradient 0.0000545428 0.0001000000 YES MAX gradient 0.0001862052 0.0003000000 YES RMS step 0.0055608755 0.0020000000 NO MAX step 0.0277415745 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.17 Max(Dihed) 1.59 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,N 0) 1.4141 -0.000056 -0.0001 1.4140 2. B(N 2,C 1) 1.4003 0.000046 0.0001 1.4004 3. B(C 3,N 0) 1.4259 0.000154 0.0004 1.4263 4. B(C 4,C 3) 1.4388 0.000031 -0.0001 1.4387 5. B(C 5,C 4) 1.3954 -0.000003 -0.0001 1.3953 6. B(C 5,N 2) 1.3769 0.000017 -0.0000 1.3769 7. B(N 6,C 4) 1.3878 0.000078 -0.0004 1.3874 8. B(C 7,N 6) 1.3659 -0.000051 0.0002 1.3661 9. B(N 8,C 7) 1.3352 0.000042 -0.0001 1.3351 10. B(N 8,C 5) 1.3608 0.000070 -0.0003 1.3605 11. B(C 9,N 2) 1.4567 0.000048 0.0001 1.4568 12. B(O 10,C 1) 1.2257 -0.000172 -0.0001 1.2256 13. B(O 11,C 3) 1.2331 0.000004 -0.0002 1.2329 14. B(C 12,N 6) 1.4531 0.000010 0.0002 1.4533 15. B(C 13,N 0) 1.4599 0.000047 -0.0002 1.4598 16. B(H 14,C 7) 1.0983 0.000000 -0.0000 1.0983 17. B(H 15,C 9) 1.1062 -0.000043 0.0002 1.1065 18. B(H 16,C 9) 1.1043 -0.000008 -0.0001 1.1042 19. B(H 17,C 9) 1.1091 0.000023 -0.0001 1.1090 20. B(H 18,C 12) 1.1053 0.000002 -0.0000 1.1053 21. B(H 19,C 12) 1.1086 -0.000009 0.0000 1.1086 22. B(H 20,C 12) 1.1057 -0.000006 0.0000 1.1057 23. B(H 21,C 13) 1.1078 -0.000003 -0.0001 1.1077 24. B(H 22,C 13) 1.1072 0.000033 0.0002 1.1073 25. B(H 23,C 13) 1.1037 -0.000078 -0.0000 1.1037 26. A(C 3,N 0,C 13) 117.64 0.000151 0.00 117.65 27. A(C 1,N 0,C 13) 114.95 -0.000186 0.03 114.98 28. A(C 1,N 0,C 3) 127.40 0.000035 -0.03 127.37 29. A(N 0,C 1,N 2) 116.77 -0.000036 0.02 116.79 30. A(N 0,C 1,O 10) 121.58 -0.000107 0.04 121.62 31. A(N 2,C 1,O 10) 121.64 0.000144 -0.05 121.59 32. A(C 1,N 2,C 9) 118.39 0.000031 -0.01 118.38 33. A(C 1,N 2,C 5) 119.96 0.000044 -0.02 119.94 34. A(C 5,N 2,C 9) 121.64 -0.000075 0.03 121.67 35. A(N 0,C 3,C 4) 110.65 -0.000054 0.03 110.68 36. A(N 0,C 3,O 11) 122.60 0.000173 -0.05 122.56 37. A(C 4,C 3,O 11) 126.75 -0.000118 0.02 126.77 38. A(C 3,C 4,N 6) 131.06 -0.000015 0.03 131.09 39. A(C 3,C 4,C 5) 123.90 0.000036 -0.02 123.88 40. A(C 5,C 4,N 6) 105.01 -0.000022 0.01 105.02 41. A(N 2,C 5,C 4) 121.30 -0.000026 0.03 121.33 42. A(C 4,C 5,N 8) 111.75 0.000010 -0.01 111.74 43. A(N 2,C 5,N 8) 126.95 0.000015 -0.02 126.93 44. A(C 7,N 6,C 12) 127.96 -0.000030 0.06 128.02 45. A(C 4,N 6,C 12) 126.17 0.000010 -0.06 126.11 46. A(C 4,N 6,C 7) 105.82 0.000019 0.01 105.83 47. A(N 8,C 7,H 14) 124.93 -0.000087 0.15 125.08 48. A(N 6,C 7,H 14) 121.46 0.000073 -0.12 121.34 49. A(N 6,C 7,N 8) 113.61 0.000014 -0.03 113.58 50. A(C 5,N 8,C 7) 103.82 -0.000021 0.02 103.84 51. A(H 15,C 9,H 17) 107.91 0.000018 -0.04 107.87 52. A(N 2,C 9,H 17) 110.84 0.000079 -0.11 110.73 53. A(H 15,C 9,H 16) 110.87 0.000052 -0.03 110.85 54. A(N 2,C 9,H 16) 107.81 0.000057 -0.03 107.78 55. A(H 16,C 9,H 17) 109.65 -0.000104 0.17 109.82 56. A(N 2,C 9,H 15) 109.78 -0.000102 0.03 109.82 57. A(H 19,C 12,H 20) 109.39 0.000003 0.02 109.41 58. A(H 18,C 12,H 20) 110.15 0.000003 0.03 110.18 59. A(N 6,C 12,H 20) 108.97 -0.000021 0.02 108.99 60. A(H 18,C 12,H 19) 107.76 -0.000004 -0.02 107.74 61. A(N 6,C 12,H 19) 110.81 0.000013 -0.03 110.78 62. A(N 6,C 12,H 18) 109.75 0.000006 -0.02 109.73 63. A(H 21,C 13,H 23) 110.45 0.000014 0.06 110.51 64. A(N 0,C 13,H 23) 107.14 -0.000076 0.06 107.20 65. A(H 21,C 13,H 22) 107.67 -0.000047 0.04 107.71 66. A(N 0,C 13,H 22) 110.25 0.000014 -0.05 110.20 67. A(H 22,C 13,H 23) 110.86 0.000038 -0.02 110.84 68. A(N 0,C 13,H 21) 110.49 0.000061 -0.09 110.41 69. D(N 2,C 1,N 0,C 13) -179.55 0.000013 -0.04 -179.59 70. D(O 10,C 1,N 0,C 3) 179.97 -0.000029 0.04 180.01 71. D(O 10,C 1,N 0,C 13) 0.20 -0.000028 -0.07 0.13 72. D(N 2,C 1,N 0,C 3) 0.22 0.000012 0.07 0.29 73. D(C 5,N 2,C 1,O 10) 179.53 0.000028 -0.02 179.51 74. D(C 5,N 2,C 1,N 0) -0.71 -0.000014 -0.06 -0.77 75. D(C 9,N 2,C 1,N 0) -179.90 -0.000017 0.12 -179.78 76. D(C 9,N 2,C 1,O 10) 0.34 0.000025 0.16 0.50 77. D(O 11,C 3,N 0,C 13) 0.62 0.000005 0.09 0.71 78. D(O 11,C 3,N 0,C 1) -179.14 0.000007 -0.02 -179.16 79. D(C 4,C 3,N 0,C 1) 0.71 0.000002 -0.18 0.53 80. D(C 4,C 3,N 0,C 13) -179.53 -0.000000 -0.07 -179.60 81. D(N 6,C 4,C 3,N 0) -179.10 0.000011 -0.18 -179.28 82. D(C 5,C 4,C 3,O 11) 178.61 -0.000020 0.12 178.73 83. D(C 5,C 4,C 3,N 0) -1.24 -0.000015 0.29 -0.94 84. D(N 6,C 4,C 3,O 11) 0.75 0.000006 -0.35 0.39 85. D(N 8,C 5,C 4,N 6) -0.13 0.000013 0.00 -0.13 86. D(N 8,C 5,C 4,C 3) -178.46 0.000034 -0.37 -178.83 87. D(N 2,C 5,C 4,C 3) 0.86 0.000015 -0.31 0.55 88. D(N 8,C 5,N 2,C 9) -1.41 -0.000016 0.04 -1.36 89. D(N 2,C 5,C 4,N 6) 179.19 -0.000006 0.06 179.25 90. D(N 8,C 5,N 2,C 1) 179.43 -0.000020 0.24 179.67 91. D(C 4,C 5,N 2,C 9) 179.38 0.000006 -0.02 179.36 92. D(C 4,C 5,N 2,C 1) 0.22 0.000002 0.17 0.39 93. D(C 12,N 6,C 4,C 5) 177.86 0.000002 0.02 177.88 94. D(C 12,N 6,C 4,C 3) -3.98 -0.000020 0.43 -3.55 95. D(C 7,N 6,C 4,C 5) 0.25 0.000015 -0.02 0.23 96. D(C 7,N 6,C 4,C 3) 178.42 -0.000007 0.39 178.80 97. D(H 14,C 7,N 6,C 4) 179.83 -0.000006 0.06 179.90 98. D(N 8,C 7,N 6,C 12) -177.86 -0.000028 0.01 -177.85 99. D(N 8,C 7,N 6,C 4) -0.31 -0.000039 0.05 -0.26 100. D(H 14,C 7,N 6,C 12) 2.29 0.000006 0.02 2.31 101. D(C 5,N 8,C 7,H 14) -179.93 0.000011 -0.04 -179.97 102. D(C 5,N 8,C 7,N 6) 0.23 0.000046 -0.04 0.18 103. D(C 7,N 8,C 5,C 4) -0.05 -0.000035 0.02 -0.03 104. D(C 7,N 8,C 5,N 2) -179.33 -0.000015 -0.04 -179.37 105. D(H 17,C 9,N 2,C 1) 69.76 0.000098 -1.59 68.17 106. D(H 16,C 9,N 2,C 5) 10.60 0.000049 -1.27 9.32 107. D(H 16,C 9,N 2,C 1) -170.23 0.000053 -1.47 -171.70 108. D(H 15,C 9,N 2,C 5) 131.48 0.000087 -1.31 130.17 109. D(H 15,C 9,N 2,C 1) -49.35 0.000091 -1.50 -50.85 110. D(H 20,C 12,N 6,C 4) 166.92 0.000010 -0.11 166.80 111. D(H 19,C 12,N 6,C 7) 104.40 -0.000006 -0.04 104.36 112. D(H 19,C 12,N 6,C 4) -72.68 0.000008 -0.09 -72.77 113. D(H 18,C 12,N 6,C 7) -136.70 0.000001 -0.10 -136.80 114. D(H 18,C 12,N 6,C 4) 46.22 0.000015 -0.15 46.07 115. D(H 23,C 13,N 0,C 1) -178.31 0.000034 -0.28 -178.59 116. D(H 22,C 13,N 0,C 3) 122.62 0.000042 -0.39 122.23 117. D(H 22,C 13,N 0,C 1) -57.58 0.000041 -0.30 -57.88 118. D(H 21,C 13,N 0,C 3) -118.48 0.000030 -0.43 -118.91 119. D(H 21,C 13,N 0,C 1) 61.31 0.000029 -0.33 60.98 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.740 %) Internal coordinates : 0.000 s ( 0.987 %) B/P matrices and projection : 0.002 s (36.227 %) Hessian update/contruction : 0.000 s ( 9.376 %) Making the step : 0.001 s (29.699 %) Converting the step to Cartesian: 0.000 s ( 3.185 %) Storing new data : 0.000 s ( 0.965 %) Checking convergence : 0.000 s ( 1.346 %) Final printing : 0.001 s (17.452 %) Total time : 0.004 s Time for energy+gradient : 27.067 s Time for complete geometry iter : 27.101 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533181 0.656027 -0.079423 C 1.703073 -0.746047 -0.147598 N 0.541948 -1.526347 -0.084770 C 0.308020 1.374308 0.052616 C -0.806889 0.467912 0.125525 C -0.686643 -0.920340 0.053527 N -2.168822 0.705288 0.242164 C -2.763090 -0.524810 0.238089 N -1.898222 -1.535291 0.122806 C 0.677321 -2.975559 -0.146938 O 2.812602 -1.254073 -0.261485 O 0.261523 2.605822 0.088458 C -2.801740 2.004697 0.393761 C 2.767690 1.431087 -0.157905 H -3.852914 -0.633015 0.320926 H 1.301860 -3.257030 -1.015847 H -0.335950 -3.405279 -0.235616 H 1.171437 -3.363250 0.767060 H -2.369691 2.717193 -0.332462 H -2.627233 2.410916 1.410358 H -3.888879 1.897601 0.222487 H 3.280436 1.244216 -1.121793 H 3.458622 1.133010 0.654460 H 2.490958 2.495665 -0.067098 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.897292 1.239711 -0.150089 1 C 6.0000 0 12.011 3.218341 -1.409825 -0.278920 2 N 7.0000 0 14.007 1.024134 -2.884378 -0.160193 3 C 6.0000 0 12.011 0.582073 2.597065 0.099429 4 C 6.0000 0 12.011 -1.524799 0.884226 0.237207 5 C 6.0000 0 12.011 -1.297566 -1.739191 0.101152 6 N 7.0000 0 14.007 -4.098479 1.332800 0.457624 7 C 6.0000 0 12.011 -5.221483 -0.991747 0.449923 8 N 7.0000 0 14.007 -3.587119 -2.901279 0.232069 9 C 6.0000 0 12.011 1.279951 -5.622992 -0.277673 10 O 8.0000 0 15.999 5.315048 -2.369855 -0.494136 11 O 8.0000 0 15.999 0.494207 4.924291 0.167162 12 C 6.0000 0 12.011 -5.294520 3.788328 0.744101 13 C 6.0000 0 12.011 5.230177 2.704362 -0.298398 14 H 1.0000 0 1.008 -7.280952 -1.196225 0.606463 15 H 1.0000 0 1.008 2.460160 -6.154895 -1.919673 16 H 1.0000 0 1.008 -0.634853 -6.435044 -0.445250 17 H 1.0000 0 1.008 2.213695 -6.355622 1.449533 18 H 1.0000 0 1.008 -4.478066 5.134751 -0.628263 19 H 1.0000 0 1.008 -4.964751 4.555972 2.665191 20 H 1.0000 0 1.008 -7.348917 3.585946 0.420439 21 H 1.0000 0 1.008 6.199125 2.351228 -2.119881 22 H 1.0000 0 1.008 6.535848 2.141079 1.236751 23 H 1.0000 0 1.008 4.707228 4.716123 -0.126796 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413973670022 0.00000000 0.00000000 N 2 1 0 1.400366139101 116.79078106 0.00000000 C 1 2 3 1.426317695082 127.37455635 0.29089145 C 4 1 2 1.438711534762 110.67528226 0.52882739 C 3 2 1 1.376882616474 119.94163421 359.22854091 N 5 4 1 1.387376190151 131.08612229 180.71711644 C 7 5 4 1.366130101541 105.82576929 178.80029556 N 8 7 5 1.335050095687 113.57664078 359.73050547 C 3 2 1 1.456848234825 118.38079829 180.22575906 O 2 1 3 1.225608650612 121.61932308 179.72200194 O 4 1 2 1.232913183732 122.55476010 180.83846771 C 7 5 4 1.453282906689 126.10542342 356.44795568 C 1 2 3 1.459756919810 114.97855907 180.41236030 H 8 7 5 1.098310630566 121.34058178 179.89103987 H 10 3 2 1.106470843997 109.81673855 309.15581557 H 10 3 2 1.104192141832 107.77547714 188.30582327 H 10 3 2 1.108984684361 110.73159156 68.17375083 H 13 7 5 1.105313371975 109.73001236 46.07286829 H 13 7 5 1.108573934088 110.77746113 287.23171274 H 13 7 5 1.105747421311 108.99122984 166.80394936 H 14 1 2 1.107658864747 110.40720494 60.98253716 H 14 1 2 1.107327416450 110.20107023 302.12178213 H 14 1 2 1.103700075814 107.19744600 181.41337138 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672022996917 0.00000000 0.00000000 N 2 1 0 2.646308490118 116.79078106 0.00000000 C 1 2 3 2.695349823671 127.37455635 0.29089145 C 4 1 2 2.718770786414 110.67528226 0.52882739 C 3 2 1 2.601931063693 119.94163421 359.22854091 N 5 4 1 2.621761044109 131.08612229 180.71711644 C 7 5 4 2.581611755218 105.82576929 178.80029556 N 8 7 5 2.522879055914 113.57664078 359.73050547 C 3 2 1 2.753044182506 118.38079829 180.22575906 O 2 1 3 2.316064697022 121.61932308 179.72200194 O 4 1 2 2.329868264155 122.55476010 180.83846771 C 7 5 4 2.746306688751 126.10542342 356.44795568 C 1 2 3 2.758540800537 114.97855907 180.41236030 H 8 7 5 2.075506301744 121.34058178 179.89103987 H 10 3 2 2.090926870323 109.81673855 309.15581557 H 10 3 2 2.086620747291 107.77547714 188.30582327 H 10 3 2 2.095677340156 110.73159156 68.17375083 H 13 7 5 2.088739565194 109.73001236 46.07286829 H 13 7 5 2.094901134630 110.77746113 287.23171274 H 13 7 5 2.089559799567 108.99122984 166.80394936 H 14 1 2 2.093171904182 110.40720494 60.98253716 H 14 1 2 2.092545557673 110.20107023 302.12178213 H 14 1 2 2.085690877277 107.19744600 181.41337138 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5626 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14138 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 648 shell pairs la=2 lb=0: 718 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.423036751001 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.222e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116123 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4838 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1138472053852411 0.00e+00 4.00e-05 1.89e-03 6.97e-03 0.700 1.9 2 -679.1138848332667521 -3.76e-05 3.71e-05 1.73e-03 5.39e-03 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1139137108879140 -2.89e-05 2.88e-05 1.31e-03 3.92e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -679.1139341772596936 -2.05e-05 7.06e-05 3.16e-03 2.78e-03 1.4 *** Restarting incremental Fock matrix formation *** 5 -679.1139820510855998 -4.79e-05 3.99e-06 1.29e-04 1.46e-05 1.9 6 -679.1139820659969928 -1.49e-08 2.83e-06 7.80e-05 1.69e-05 1.3 7 -679.1139820620304590 3.97e-09 2.40e-06 7.33e-05 1.71e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11398207971195 Eh -18479.63094 eV Components: Nuclear Repulsion : 924.42303675100118 Eh 25154.82968 eV Electronic Energy : -1603.53701883071312 Eh -43634.46062 eV One Electron Energy: -2758.61651426328763 Eh -75065.77162 eV Two Electron Energy: 1155.07949543257450 Eh 31431.31101 eV Virial components: Potential Energy : -1351.64328849873618 Eh -36780.08374 eV Kinetic Energy : 672.52930641902424 Eh 18300.45280 eV Virial Ratio : 2.00979091260089 DFT components: N(Alpha) : 51.000061925967 electrons N(Beta) : 51.000061925967 electrons N(Total) : 102.000123851933 electrons E(X) : -87.622733226067 Eh E(C) : -3.472330998116 Eh E(XC) : -91.095064224183 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.9665e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.3335e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4042e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7831e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7090e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6031e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 12.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029382631 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143364711046 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362078 0.000234171 -0.000022105 2 C : 0.000364954 -0.000153183 -0.000036862 3 N : 0.000148674 -0.000425444 -0.000031396 4 C : 0.000163449 0.000407201 -0.000001575 5 C : -0.000387514 0.000005147 0.000031873 6 C : -0.000605605 -0.000098299 0.000045572 7 N : -0.000352561 -0.000002075 0.000029014 8 C : 0.000013896 -0.000113308 -0.000006025 9 N : -0.000411342 -0.000314474 0.000017382 10 C : 0.000111547 -0.000558258 -0.000031148 11 O : 0.000439452 -0.000198452 -0.000046840 12 O : 0.000133015 0.000530424 -0.000001623 13 C : -0.000410796 0.000382208 0.000062318 14 C : 0.000439313 0.000282018 -0.000026729 15 H : -0.000094779 -0.000055983 0.000004223 16 H : 0.000030068 -0.000108105 -0.000028724 17 H : 0.000015777 -0.000128346 -0.000011476 18 H : 0.000031975 -0.000120899 0.000024318 19 H : -0.000087687 0.000098773 -0.000008470 20 H : -0.000094427 0.000093720 0.000051118 21 H : -0.000079691 0.000077128 0.000005124 22 H : 0.000099685 0.000049154 -0.000035051 23 H : 0.000103723 0.000045099 0.000019573 24 H : 0.000066795 0.000071783 -0.000002491 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 ... 0.0018092320 RMS gradient ... 0.0002132200 MAX gradient ... 0.0006056055 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000426253 -0.000059406 -0.000210581 2 C : 0.000430584 -0.000018990 0.000150766 3 N : 0.000089870 -0.000085027 -0.000192852 4 C : -0.000238140 0.000265627 0.000410139 5 C : -0.000283762 0.000050248 -0.000094477 6 C : -0.000118206 0.000105623 0.000099198 7 N : 0.000120713 -0.000210799 -0.000064141 8 C : -0.000036683 -0.000283875 0.000052750 9 N : 0.000240909 0.000133918 -0.000005852 10 C : -0.000322032 -0.000291682 -0.000043074 11 O : -0.000366880 0.000160119 -0.000070261 12 O : -0.000027225 -0.000243698 -0.000165974 13 C : -0.000057121 0.000158050 -0.000044735 14 C : -0.000022060 0.000215530 -0.000059015 15 H : -0.000005382 0.000177479 0.000009096 16 H : 0.000123458 0.000147426 0.000068029 17 H : 0.000016406 0.000027349 -0.000003285 18 H : 0.000010723 0.000026190 0.000064470 19 H : 0.000041184 -0.000004761 0.000014893 20 H : 0.000052815 -0.000009274 0.000000272 21 H : -0.000002104 -0.000004078 0.000005410 22 H : -0.000099509 -0.000057305 -0.000007639 23 H : -0.000010652 -0.000136915 0.000076819 24 H : 0.000036841 -0.000061749 0.000010046 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001790462 0.0001006945 -0.0003993450 Norm of the Cartesian gradient ... 0.0013372807 RMS gradient ... 0.0001576000 MAX gradient ... 0.0004305837 ------- TIMINGS ------- Total SCF gradient time .... 11.801 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.458 sec ( 3.9%) RI-J Coulomb gradient .... 2.534 sec ( 21.5%) XC gradient .... 8.780 sec ( 74.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143364711 Eh Current gradient norm .... 0.001337281 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 .... 0.996974332 Lowest eigenvalues of augmented Hessian: -0.000010168 0.000855608 0.002062534 0.006696137 0.015750409 Length of the computed step .... 0.077967378 The final length of the internal step .... 0.077967378 Converting the step to Cartesian space: Initial RMS(Int)= 0.0071472579 Transforming coordinates: Iter 0: RMS(Cart)= 0.0137685491 RMS(Int)= 0.5759662553 done Storing new coordinates .... done The predicted energy change is .... -0.000005115 Previously predicted energy change .... -0.000006677 Actually observed energy change .... -0.000008960 Ratio of predicted to observed change .... 1.341885836 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000089604 0.0000050000 NO RMS gradient 0.0000874643 0.0001000000 YES MAX gradient 0.0003919997 0.0003000000 NO RMS step 0.0071472579 0.0020000000 NO MAX step 0.0352312537 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.16 Max(Dihed) 2.02 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,N 0) 1.4140 -0.000027 -0.0002 1.4138 2. B(N 2,C 1) 1.4004 0.000134 -0.0001 1.4002 3. B(C 3,N 0) 1.4263 0.000310 0.0001 1.4264 4. B(C 4,C 3) 1.4387 -0.000000 -0.0000 1.4387 5. B(C 5,C 4) 1.3953 -0.000094 0.0001 1.3954 6. B(C 5,N 2) 1.3769 0.000042 -0.0001 1.3768 7. B(N 6,C 4) 1.3874 -0.000219 -0.0001 1.3873 8. B(C 7,N 6) 1.3661 -0.000004 0.0002 1.3663 9. B(N 8,C 7) 1.3351 -0.000005 -0.0001 1.3349 10. B(N 8,C 5) 1.3605 -0.000148 -0.0001 1.3604 11. B(C 9,N 2) 1.4568 0.000069 0.0000 1.4568 12. B(O 10,C 1) 1.2256 -0.000392 0.0001 1.2257 13. B(O 11,C 3) 1.2329 -0.000247 0.0000 1.2329 14. B(C 12,N 6) 1.4533 0.000101 0.0001 1.4533 15. B(C 13,N 0) 1.4598 -0.000102 -0.0001 1.4597 16. B(H 14,C 7) 1.0983 -0.000012 0.0000 1.0983 17. B(H 15,C 9) 1.1065 -0.000018 0.0003 1.1068 18. B(H 16,C 9) 1.1042 -0.000028 -0.0000 1.1042 19. B(H 17,C 9) 1.1090 0.000048 -0.0002 1.1088 20. B(H 18,C 12) 1.1053 0.000000 -0.0000 1.1053 21. B(H 19,C 12) 1.1086 0.000004 0.0000 1.1086 22. B(H 20,C 12) 1.1057 0.000004 -0.0000 1.1057 23. B(H 21,C 13) 1.1077 -0.000033 0.0001 1.1077 24. B(H 22,C 13) 1.1073 0.000087 -0.0001 1.1073 25. B(H 23,C 13) 1.1037 -0.000065 0.0000 1.1037 26. A(C 3,N 0,C 13) 117.65 0.000152 0.01 117.66 27. A(C 1,N 0,C 13) 114.98 -0.000061 0.01 114.98 28. A(C 1,N 0,C 3) 127.37 -0.000090 -0.01 127.36 29. A(N 0,C 1,N 2) 116.79 0.000012 0.02 116.81 30. A(N 0,C 1,O 10) 121.62 -0.000002 0.02 121.64 31. A(N 2,C 1,O 10) 121.59 -0.000011 -0.04 121.55 32. A(C 1,N 2,C 9) 118.38 0.000115 -0.03 118.36 33. A(C 1,N 2,C 5) 119.94 -0.000020 -0.00 119.94 34. A(C 5,N 2,C 9) 121.67 -0.000095 0.07 121.74 35. A(N 0,C 3,C 4) 110.68 0.000045 0.01 110.69 36. A(N 0,C 3,O 11) 122.55 0.000006 -0.03 122.53 37. A(C 4,C 3,O 11) 126.77 -0.000052 0.02 126.79 38. A(C 3,C 4,N 6) 131.09 0.000004 0.01 131.10 39. A(C 3,C 4,C 5) 123.88 -0.000029 -0.01 123.87 40. A(C 5,C 4,N 6) 105.02 0.000024 0.00 105.02 41. A(N 2,C 5,C 4) 121.33 0.000082 0.01 121.34 42. A(C 4,C 5,N 8) 111.74 0.000006 -0.01 111.73 43. A(N 2,C 5,N 8) 126.93 -0.000088 0.00 126.93 44. A(C 7,N 6,C 12) 128.02 0.000133 0.03 128.05 45. A(C 4,N 6,C 12) 126.11 -0.000172 -0.03 126.08 46. A(C 4,N 6,C 7) 105.83 0.000038 0.00 105.83 47. A(N 8,C 7,H 14) 125.08 0.000225 0.09 125.17 48. A(N 6,C 7,H 14) 121.34 -0.000135 -0.08 121.26 49. A(N 6,C 7,N 8) 113.58 -0.000089 -0.01 113.56 50. A(C 5,N 8,C 7) 103.84 0.000021 0.02 103.85 51. A(H 15,C 9,H 17) 107.87 0.000053 -0.04 107.82 52. A(N 2,C 9,H 17) 110.73 -0.000058 -0.09 110.64 53. A(H 15,C 9,H 16) 110.85 0.000131 -0.08 110.77 54. A(N 2,C 9,H 16) 107.78 0.000046 -0.05 107.72 55. A(H 16,C 9,H 17) 109.82 0.000033 0.16 109.98 56. A(N 2,C 9,H 15) 109.82 -0.000207 0.10 109.92 57. A(H 19,C 12,H 20) 109.41 0.000033 0.01 109.42 58. A(H 18,C 12,H 20) 110.18 0.000031 0.01 110.19 59. A(N 6,C 12,H 20) 108.99 0.000020 0.01 109.00 60. A(H 18,C 12,H 19) 107.74 0.000005 -0.01 107.74 61. A(N 6,C 12,H 19) 110.78 -0.000059 -0.02 110.76 62. A(N 6,C 12,H 18) 109.73 -0.000029 -0.01 109.72 63. A(H 21,C 13,H 23) 110.51 0.000058 -0.02 110.50 64. A(N 0,C 13,H 23) 107.20 0.000093 0.01 107.20 65. A(H 21,C 13,H 22) 107.71 0.000107 0.01 107.72 66. A(N 0,C 13,H 22) 110.20 -0.000176 -0.03 110.17 67. A(H 22,C 13,H 23) 110.84 0.000057 0.03 110.87 68. A(N 0,C 13,H 21) 110.41 -0.000144 -0.00 110.40 69. D(N 2,C 1,N 0,C 13) -179.59 0.000029 -0.06 -179.65 70. D(O 10,C 1,N 0,C 3) -179.99 -0.000036 0.05 -179.94 71. D(O 10,C 1,N 0,C 13) 0.13 -0.000045 0.03 0.16 72. D(N 2,C 1,N 0,C 3) 0.29 0.000037 -0.04 0.25 73. D(C 5,N 2,C 1,O 10) 179.51 0.000059 -0.05 179.46 74. D(C 5,N 2,C 1,N 0) -0.77 -0.000015 0.04 -0.73 75. D(C 9,N 2,C 1,N 0) -179.77 -0.000002 0.06 -179.71 76. D(C 9,N 2,C 1,O 10) 0.50 0.000071 -0.03 0.47 77. D(O 11,C 3,N 0,C 13) 0.71 0.000078 -0.01 0.70 78. D(O 11,C 3,N 0,C 1) -179.16 0.000069 -0.04 -179.20 79. D(C 4,C 3,N 0,C 1) 0.53 -0.000052 -0.06 0.46 80. D(C 4,C 3,N 0,C 13) -179.60 -0.000044 -0.04 -179.64 81. D(N 6,C 4,C 3,N 0) -179.28 0.000049 -0.19 -179.47 82. D(C 5,C 4,C 3,O 11) 178.73 -0.000078 0.15 178.88 83. D(C 5,C 4,C 3,N 0) -0.94 0.000050 0.18 -0.76 84. D(N 6,C 4,C 3,O 11) 0.39 -0.000079 -0.21 0.18 85. D(N 8,C 5,C 4,N 6) -0.13 -0.000026 0.03 -0.10 86. D(N 8,C 5,C 4,C 3) -178.83 -0.000026 -0.26 -179.09 87. D(N 2,C 5,C 4,C 3) 0.55 -0.000036 -0.19 0.36 88. D(N 8,C 5,N 2,C 9) -1.36 -0.000006 0.11 -1.25 89. D(N 2,C 5,C 4,N 6) 179.25 -0.000035 0.10 179.35 90. D(N 8,C 5,N 2,C 1) 179.67 0.000005 0.14 179.81 91. D(C 4,C 5,N 2,C 9) 179.36 0.000005 0.03 179.39 92. D(C 4,C 5,N 2,C 1) 0.39 0.000015 0.06 0.45 93. D(C 12,N 6,C 4,C 5) 177.87 0.000022 -0.01 177.86 94. D(C 12,N 6,C 4,C 3) -3.55 0.000023 0.30 -3.25 95. D(C 7,N 6,C 4,C 5) 0.23 0.000032 -0.07 0.15 96. D(C 7,N 6,C 4,C 3) 178.80 0.000032 0.24 179.04 97. D(H 14,C 7,N 6,C 4) 179.89 -0.000012 0.06 179.95 98. D(N 8,C 7,N 6,C 12) -177.86 -0.000010 0.03 -177.82 99. D(N 8,C 7,N 6,C 4) -0.27 -0.000029 0.09 -0.18 100. D(H 14,C 7,N 6,C 12) 2.30 0.000008 -0.00 2.30 101. D(C 5,N 8,C 7,H 14) -179.98 -0.000006 -0.04 -180.02 102. D(C 5,N 8,C 7,N 6) 0.19 0.000013 -0.07 0.11 103. D(C 7,N 8,C 5,C 4) -0.03 0.000008 0.02 -0.01 104. D(C 7,N 8,C 5,N 2) -179.37 0.000017 -0.05 -179.42 105. D(H 17,C 9,N 2,C 1) 68.17 0.000008 -2.02 66.16 106. D(H 16,C 9,N 2,C 5) 9.32 0.000055 -1.88 7.44 107. D(H 16,C 9,N 2,C 1) -171.69 0.000044 -1.91 -173.60 108. D(H 15,C 9,N 2,C 5) 130.17 0.000121 -1.95 128.22 109. D(H 15,C 9,N 2,C 1) -50.84 0.000109 -1.98 -52.82 110. D(H 20,C 12,N 6,C 4) 166.80 0.000015 -0.12 166.68 111. D(H 19,C 12,N 6,C 7) 104.36 0.000016 -0.04 104.32 112. D(H 19,C 12,N 6,C 4) -72.77 0.000032 -0.11 -72.88 113. D(H 18,C 12,N 6,C 7) -136.80 -0.000033 -0.07 -136.87 114. D(H 18,C 12,N 6,C 4) 46.07 -0.000017 -0.14 45.93 115. D(H 23,C 13,N 0,C 1) -178.59 0.000040 0.26 -178.33 116. D(H 22,C 13,N 0,C 3) 122.23 0.000057 0.26 122.49 117. D(H 22,C 13,N 0,C 1) -57.88 0.000064 0.28 -57.60 118. D(H 21,C 13,N 0,C 3) -118.91 -0.000011 0.25 -118.65 119. D(H 21,C 13,N 0,C 1) 60.98 -0.000004 0.27 61.26 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.693 %) Internal coordinates : 0.000 s ( 0.894 %) B/P matrices and projection : 0.002 s (36.059 %) Hessian update/contruction : 0.000 s ( 9.651 %) Making the step : 0.001 s (29.602 %) Converting the step to Cartesian: 0.000 s ( 3.262 %) Storing new data : 0.000 s ( 0.983 %) Checking convergence : 0.000 s ( 1.385 %) Final printing : 0.001 s (17.449 %) Total time : 0.004 s Time for energy+gradient : 25.787 s Time for complete geometry iter : 25.821 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.532922 0.655898 -0.078294 C 1.702499 -0.746010 -0.147051 N 0.541520 -1.526417 -0.085267 C 0.307557 1.374173 0.052659 C -0.807702 0.468027 0.122140 C -0.687130 -0.920334 0.051741 N -2.169444 0.705202 0.240080 C -2.763660 -0.525091 0.236646 N -1.898491 -1.535304 0.122554 C 0.678237 -2.975536 -0.146699 O 2.811981 -1.254791 -0.258929 O 0.261710 2.605674 0.089816 C -2.801867 2.004995 0.390986 C 2.767690 1.430699 -0.154274 H -3.853614 -0.631841 0.319685 H 1.274363 -3.260685 -1.034533 H -0.336696 -3.406892 -0.201501 H 1.203951 -3.356992 0.751884 H -2.368595 2.717041 -0.334920 H -2.627589 2.411158 1.407656 H -3.888960 1.898631 0.218980 H 3.279453 1.248014 -1.119586 H 3.458852 1.128026 0.656101 H 2.491612 2.495052 -0.058571 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.896803 1.239467 -0.147955 1 C 6.0000 0 12.011 3.217257 -1.409754 -0.277886 2 N 7.0000 0 14.007 1.023324 -2.884510 -0.161132 3 C 6.0000 0 12.011 0.581198 2.596812 0.099511 4 C 6.0000 0 12.011 -1.526335 0.884443 0.230811 5 C 6.0000 0 12.011 -1.298487 -1.739179 0.097776 6 N 7.0000 0 14.007 -4.099656 1.332639 0.453685 7 C 6.0000 0 12.011 -5.222560 -0.992278 0.447196 8 N 7.0000 0 14.007 -3.587628 -2.901304 0.231594 9 C 6.0000 0 12.011 1.281683 -5.622948 -0.277222 10 O 8.0000 0 15.999 5.313874 -2.371211 -0.489304 11 O 8.0000 0 15.999 0.494561 4.924011 0.169728 12 C 6.0000 0 12.011 -5.294761 3.788892 0.738857 13 C 6.0000 0 12.011 5.230175 2.703628 -0.291536 14 H 1.0000 0 1.008 -7.282275 -1.194006 0.604116 15 H 1.0000 0 1.008 2.408197 -6.161801 -1.954984 16 H 1.0000 0 1.008 -0.636263 -6.438093 -0.380781 17 H 1.0000 0 1.008 2.275138 -6.343795 1.420854 18 H 1.0000 0 1.008 -4.475995 5.134463 -0.632907 19 H 1.0000 0 1.008 -4.965424 4.556429 2.660083 20 H 1.0000 0 1.008 -7.349068 3.587893 0.413812 21 H 1.0000 0 1.008 6.197267 2.358405 -2.115712 22 H 1.0000 0 1.008 6.536284 2.131661 1.239850 23 H 1.0000 0 1.008 4.708464 4.714966 -0.110683 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413799470325 0.00000000 0.00000000 N 2 1 0 1.400259253399 116.81100158 0.00000000 C 1 2 3 1.426390034927 127.36075047 0.25087666 C 4 1 2 1.438655970871 110.68431137 0.46345596 C 3 2 1 1.376839968457 119.92946496 359.27310155 N 5 4 1 1.387265211820 131.09947417 180.52988268 C 7 5 4 1.366281434188 105.82795692 179.04293858 N 8 7 5 1.334939887658 113.56419214 359.82363364 C 3 2 1 1.456849508019 118.34008963 180.29223430 O 2 1 3 1.225693316278 121.64238757 179.81410675 O 4 1 2 1.232914012922 122.52697495 180.79976578 C 7 5 4 1.453338743111 126.07735441 356.75077391 C 1 2 3 1.459705559099 114.98211726 180.34911010 H 8 7 5 1.098312878552 121.26085697 179.94857876 H 10 3 2 1.106763113787 109.91639135 307.18104868 H 10 3 2 1.104156116813 107.72353614 186.39861363 H 10 3 2 1.108753877063 110.64252302 66.15467663 H 13 7 5 1.105293565595 109.71735525 45.93331535 H 13 7 5 1.108583465174 110.76206247 287.11920829 H 13 7 5 1.105743976275 109.00371809 166.68105292 H 14 1 2 1.107746669248 110.40277164 61.25630433 H 14 1 2 1.107259671543 110.17154319 302.40488204 H 14 1 2 1.103733342957 107.20282897 181.66994149 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671693807196 0.00000000 0.00000000 N 2 1 0 2.646106505413 116.81100158 0.00000000 C 1 2 3 2.695486526166 127.36075047 0.25087666 C 4 1 2 2.718665785876 110.68431137 0.46345596 C 3 2 1 2.601850470621 119.92946496 359.27310155 N 5 4 1 2.621551325456 131.09947417 180.52988268 C 7 5 4 2.581897732476 105.82795692 179.04293858 N 8 7 5 2.522670792922 113.56419214 359.82363364 C 3 2 1 2.753046588494 118.34008963 180.29223430 O 2 1 3 2.316224691943 121.64238757 179.81410675 O 4 1 2 2.329869831097 122.52697495 180.79976578 C 7 5 4 2.746412204296 126.07735441 356.75077391 C 1 2 3 2.758443742860 114.98211726 180.34911010 H 8 7 5 2.075510549822 121.26085697 179.94857876 H 10 3 2 2.091479180184 109.91639135 307.18104868 H 10 3 2 2.086552669870 107.72353614 186.39861363 H 10 3 2 2.095241177573 110.64252302 66.15467663 H 13 7 5 2.088702136560 109.71735525 45.93331535 H 13 7 5 2.094919145773 110.76206247 287.11920829 H 13 7 5 2.089553289393 109.00371809 166.68105292 H 14 1 2 2.093337830642 110.40277164 61.25630433 H 14 1 2 2.092417538351 110.17154319 302.40488204 H 14 1 2 2.085753743066 107.20282897 181.66994149 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5625 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14135 la=0 lb=0: 1684 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 648 shell pairs la=2 lb=0: 718 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.444687440781 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.214e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116127 Total number of batches ... 1828 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1137609679811931 0.00e+00 4.12e-05 2.58e-03 9.61e-03 0.700 1.9 2 -679.1138245001167206 -6.35e-05 3.92e-05 2.37e-03 7.44e-03 0.700 1.4 ***Turning on AO-DIIS*** 3 -679.1138732444443349 -4.87e-05 3.09e-05 1.79e-03 5.40e-03 0.700 1.4 4 -679.1139077882345418 -3.45e-05 7.65e-05 4.31e-03 3.84e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1139885923522570 -8.08e-05 2.88e-06 9.38e-05 5.94e-05 1.5 *** Restarting incremental Fock matrix formation *** 6 -679.1139886243028059 -3.20e-08 3.91e-06 1.69e-04 1.98e-05 1.9 7 -679.1139885570277102 6.73e-08 2.71e-06 1.26e-04 6.39e-05 1.3 8 -679.1139886359368347 -7.89e-08 1.01e-06 3.98e-05 4.77e-06 1.3 9 -679.1139886310257907 4.91e-09 7.19e-07 3.18e-05 1.16e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11398863502075 Eh -18479.63112 eV Components: Nuclear Repulsion : 924.44468744078119 Eh 25155.41882 eV Electronic Energy : -1603.55867607580194 Eh -43635.04994 eV One Electron Energy: -2758.65992070117863 Eh -75066.95277 eV Two Electron Energy: 1155.10124462537669 Eh 31431.90283 eV Virial components: Potential Energy : -1351.64386269384977 Eh -36780.09937 eV Kinetic Energy : 672.52987405882891 Eh 18300.46825 eV Virial Ratio : 2.00979007004768 DFT components: N(Alpha) : 51.000065942809 electrons N(Beta) : 51.000065942809 electrons N(Total) : 102.000131885618 electrons E(X) : -87.622881228044 Eh E(C) : -3.472343409290 Eh E(XC) : -91.095224637335 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.9110e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1802e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1907e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.9421e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1581e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2157e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029383864 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143372499476 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362138 0.000234269 -0.000021889 2 C : 0.000364774 -0.000153260 -0.000036630 3 N : 0.000148645 -0.000425493 -0.000031571 4 C : 0.000163399 0.000407193 -0.000001513 5 C : -0.000387432 0.000005248 0.000031158 6 C : -0.000605079 -0.000098406 0.000045184 7 N : -0.000352723 -0.000002060 0.000028579 8 C : 0.000012932 -0.000113377 -0.000006429 9 N : -0.000411261 -0.000314628 0.000017781 10 C : 0.000111929 -0.000558238 -0.000030991 11 O : 0.000439281 -0.000198593 -0.000045782 12 O : 0.000133118 0.000530403 -0.000001118 13 C : -0.000410699 0.000382342 0.000061874 14 C : 0.000439435 0.000281989 -0.000026013 15 H : -0.000094817 -0.000055957 0.000004255 16 H : 0.000029760 -0.000109133 -0.000029779 17 H : 0.000015868 -0.000128350 -0.000010344 18 H : 0.000032268 -0.000119673 0.000023375 19 H : -0.000087658 0.000098786 -0.000008552 20 H : -0.000094463 0.000093753 0.000051034 21 H : -0.000079690 0.000077155 0.000005052 22 H : 0.000099773 0.000049335 -0.000035017 23 H : 0.000103670 0.000044944 0.000019591 24 H : 0.000066834 0.000071753 -0.000002255 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 ... 0.0018090044 RMS gradient ... 0.0002131932 MAX gradient ... 0.0006050794 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000529114 -0.000043207 -0.000201473 2 C : 0.000280915 0.000146937 0.000048040 3 N : 0.000069295 -0.000192336 -0.000266209 4 C : -0.000354715 0.000183551 0.000546385 5 C : -0.000396916 0.000144883 -0.000268590 6 C : -0.000074628 0.000110148 0.000102371 7 N : 0.000146075 -0.000202661 0.000090457 8 C : -0.000057132 -0.000624049 -0.000116840 9 N : 0.000365249 0.000268186 0.000150093 10 C : -0.000361758 -0.000391590 0.000013788 11 O : -0.000316553 0.000084268 -0.000001375 12 O : 0.000045337 -0.000254274 -0.000198436 13 C : -0.000081044 0.000209548 -0.000063669 14 C : -0.000012645 0.000219691 -0.000016067 15 H : -0.000021256 0.000334951 0.000006810 16 H : 0.000156285 0.000164787 0.000058728 17 H : 0.000002071 0.000092892 -0.000005119 18 H : 0.000071675 0.000058465 0.000049617 19 H : 0.000063033 -0.000016947 0.000025631 20 H : 0.000075044 -0.000016047 0.000003590 21 H : -0.000001252 -0.000002897 0.000005359 22 H : -0.000107946 -0.000070544 -0.000045283 23 H : -0.000045500 -0.000166988 0.000071263 24 H : 0.000027252 -0.000036769 0.000010930 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001753697 0.0001091455 -0.0004209634 Norm of the Cartesian gradient ... 0.0016836852 RMS gradient ... 0.0001984242 MAX gradient ... 0.0006240487 ------- TIMINGS ------- Total SCF gradient time .... 11.865 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.471 sec ( 4.0%) RI-J Coulomb gradient .... 2.523 sec ( 21.3%) XC gradient .... 8.844 sec ( 74.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143372499 Eh Current gradient norm .... 0.001683685 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 .... 0.992307271 Lowest eigenvalues of augmented Hessian: -0.000016325 0.000657892 0.001408513 0.006764889 0.015749900 Length of the computed step .... 0.124759095 The final length of the internal step .... 0.124759095 Converting the step to Cartesian space: Initial RMS(Int)= 0.0114366475 Transforming coordinates: Iter 0: RMS(Cart)= 0.0220695425 RMS(Int)= 0.5759912754 done Storing new coordinates .... done The predicted energy change is .... -0.000008289 Previously predicted energy change .... -0.000005115 Actually observed energy change .... -0.000007788 Ratio of predicted to observed change .... 1.522707176 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000077884 0.0000050000 NO RMS gradient 0.0001071012 0.0001000000 NO MAX gradient 0.0004085963 0.0003000000 NO RMS step 0.0114366475 0.0020000000 NO MAX step 0.0573895584 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.21 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,N 0) 1.4138 -0.000085 -0.0001 1.4137 2. B(N 2,C 1) 1.4003 0.000094 -0.0002 1.4000 3. B(C 3,N 0) 1.4264 0.000309 -0.0002 1.4262 4. B(C 4,C 3) 1.4387 -0.000035 -0.0000 1.4386 5. B(C 5,C 4) 1.3954 -0.000078 0.0001 1.3955 6. B(C 5,N 2) 1.3768 0.000026 -0.0001 1.3768 7. B(N 6,C 4) 1.3873 -0.000293 0.0000 1.3873 8. B(C 7,N 6) 1.3663 0.000064 0.0002 1.3664 9. B(N 8,C 7) 1.3349 -0.000043 -0.0001 1.3348 10. B(N 8,C 5) 1.3604 -0.000217 -0.0000 1.3604 11. B(C 9,N 2) 1.4568 0.000056 -0.0001 1.4567 12. B(O 10,C 1) 1.2257 -0.000321 0.0003 1.2259 13. B(O 11,C 3) 1.2329 -0.000261 0.0001 1.2330 14. B(C 12,N 6) 1.4533 0.000121 -0.0001 1.4533 15. B(C 13,N 0) 1.4597 -0.000146 0.0000 1.4597 16. B(H 14,C 7) 1.0983 -0.000011 0.0000 1.0983 17. B(H 15,C 9) 1.1068 -0.000002 0.0005 1.1072 18. B(H 16,C 9) 1.1042 -0.000041 0.0000 1.1042 19. B(H 17,C 9) 1.1088 0.000053 -0.0004 1.1083 20. B(H 18,C 12) 1.1053 -0.000006 -0.0000 1.1053 21. B(H 19,C 12) 1.1086 0.000008 0.0000 1.1086 22. B(H 20,C 12) 1.1057 0.000003 0.0000 1.1057 23. B(H 21,C 13) 1.1077 -0.000002 -0.0000 1.1077 24. B(H 22,C 13) 1.1073 0.000070 -0.0000 1.1072 25. B(H 23,C 13) 1.1037 -0.000038 0.0001 1.1038 26. A(C 3,N 0,C 13) 117.66 0.000181 -0.01 117.65 27. A(C 1,N 0,C 13) 114.98 -0.000064 0.03 115.01 28. A(C 1,N 0,C 3) 127.36 -0.000117 -0.02 127.34 29. A(N 0,C 1,N 2) 116.81 0.000066 0.02 116.83 30. A(N 0,C 1,O 10) 121.64 0.000027 0.04 121.68 31. A(N 2,C 1,O 10) 121.55 -0.000093 -0.06 121.49 32. A(C 1,N 2,C 9) 118.34 0.000104 -0.05 118.29 33. A(C 1,N 2,C 5) 119.93 -0.000074 -0.00 119.93 34. A(C 5,N 2,C 9) 121.72 -0.000031 0.09 121.82 35. A(N 0,C 3,C 4) 110.68 0.000071 0.01 110.70 36. A(N 0,C 3,O 11) 122.53 -0.000093 -0.03 122.49 37. A(C 4,C 3,O 11) 126.79 0.000022 0.02 126.81 38. A(C 3,C 4,N 6) 131.10 0.000035 0.01 131.11 39. A(C 3,C 4,C 5) 123.87 -0.000076 -0.01 123.86 40. A(C 5,C 4,N 6) 105.02 0.000041 0.00 105.03 41. A(N 2,C 5,C 4) 121.34 0.000130 -0.00 121.34 42. A(C 4,C 5,N 8) 111.73 -0.000013 -0.01 111.72 43. A(N 2,C 5,N 8) 126.93 -0.000117 0.01 126.94 44. A(C 7,N 6,C 12) 128.05 0.000209 0.01 128.06 45. A(C 4,N 6,C 12) 126.08 -0.000244 -0.01 126.07 46. A(C 4,N 6,C 7) 105.83 0.000036 -0.00 105.83 47. A(N 8,C 7,H 14) 125.17 0.000409 0.07 125.25 48. A(N 6,C 7,H 14) 121.26 -0.000279 -0.07 121.19 49. A(N 6,C 7,N 8) 113.56 -0.000130 -0.00 113.56 50. A(C 5,N 8,C 7) 103.85 0.000065 0.01 103.87 51. A(H 15,C 9,H 17) 107.82 0.000045 -0.05 107.78 52. A(N 2,C 9,H 17) 110.64 -0.000086 -0.12 110.53 53. A(H 15,C 9,H 16) 110.77 0.000182 -0.17 110.60 54. A(N 2,C 9,H 16) 107.72 -0.000024 -0.07 107.65 55. A(H 16,C 9,H 17) 109.98 0.000111 0.21 110.19 56. A(N 2,C 9,H 15) 109.92 -0.000229 0.19 110.11 57. A(H 19,C 12,H 20) 109.42 0.000044 -0.00 109.42 58. A(H 18,C 12,H 20) 110.19 0.000050 -0.00 110.19 59. A(N 6,C 12,H 20) 109.00 0.000037 0.01 109.02 60. A(H 18,C 12,H 19) 107.74 0.000011 -0.00 107.73 61. A(N 6,C 12,H 19) 110.76 -0.000087 -0.00 110.76 62. A(N 6,C 12,H 18) 109.72 -0.000055 -0.00 109.71 63. A(H 21,C 13,H 23) 110.50 0.000070 0.01 110.51 64. A(N 0,C 13,H 23) 107.20 0.000106 -0.00 107.20 65. A(H 21,C 13,H 22) 107.72 0.000141 0.01 107.73 66. A(N 0,C 13,H 22) 110.17 -0.000234 0.02 110.19 67. A(H 22,C 13,H 23) 110.87 0.000083 -0.04 110.84 68. A(N 0,C 13,H 21) 110.40 -0.000172 -0.01 110.39 69. D(N 2,C 1,N 0,C 13) -179.65 0.000003 -0.05 -179.70 70. D(O 10,C 1,N 0,C 3) -179.94 0.000008 -0.00 -179.94 71. D(O 10,C 1,N 0,C 13) 0.16 -0.000006 0.01 0.18 72. D(N 2,C 1,N 0,C 3) 0.25 0.000017 -0.07 0.18 73. D(C 5,N 2,C 1,O 10) 179.46 0.000018 0.02 179.48 74. D(C 5,N 2,C 1,N 0) -0.73 0.000009 0.09 -0.64 75. D(C 9,N 2,C 1,N 0) -179.71 0.000036 -0.08 -179.79 76. D(C 9,N 2,C 1,O 10) 0.48 0.000045 -0.15 0.33 77. D(O 11,C 3,N 0,C 13) 0.70 0.000096 -0.12 0.58 78. D(O 11,C 3,N 0,C 1) -179.20 0.000082 -0.10 -179.30 79. D(C 4,C 3,N 0,C 1) 0.46 -0.000058 -0.04 0.42 80. D(C 4,C 3,N 0,C 13) -179.64 -0.000044 -0.06 -179.70 81. D(N 6,C 4,C 3,N 0) -179.47 0.000039 -0.25 -179.72 82. D(C 5,C 4,C 3,O 11) 178.88 -0.000067 0.20 179.09 83. D(C 5,C 4,C 3,N 0) -0.76 0.000081 0.15 -0.62 84. D(N 6,C 4,C 3,O 11) 0.18 -0.000109 -0.19 -0.02 85. D(N 8,C 5,C 4,N 6) -0.10 -0.000033 0.05 -0.04 86. D(N 8,C 5,C 4,C 3) -179.09 -0.000067 -0.26 -179.34 87. D(N 2,C 5,C 4,C 3) 0.36 -0.000066 -0.14 0.22 88. D(N 8,C 5,N 2,C 9) -1.24 -0.000010 0.32 -0.92 89. D(N 2,C 5,C 4,N 6) 179.35 -0.000032 0.17 179.52 90. D(N 8,C 5,N 2,C 1) 179.81 0.000016 0.15 179.96 91. D(C 4,C 5,N 2,C 9) 179.40 -0.000012 0.18 179.58 92. D(C 4,C 5,N 2,C 1) 0.46 0.000014 0.00 0.46 93. D(C 12,N 6,C 4,C 5) 177.86 0.000010 0.00 177.87 94. D(C 12,N 6,C 4,C 3) -3.25 0.000046 0.34 -2.90 95. D(C 7,N 6,C 4,C 5) 0.16 -0.000002 -0.06 0.10 96. D(C 7,N 6,C 4,C 3) 179.04 0.000034 0.28 179.33 97. D(H 14,C 7,N 6,C 4) 179.95 -0.000000 0.06 180.01 98. D(N 8,C 7,N 6,C 12) -177.82 0.000039 -0.01 -177.83 99. D(N 8,C 7,N 6,C 4) -0.18 0.000037 0.05 -0.12 100. D(H 14,C 7,N 6,C 12) 2.30 0.000002 0.00 2.30 101. D(C 5,N 8,C 7,H 14) 179.98 -0.000018 -0.03 179.96 102. D(C 5,N 8,C 7,N 6) 0.11 -0.000056 -0.02 0.10 103. D(C 7,N 8,C 5,C 4) -0.01 0.000054 -0.02 -0.03 104. D(C 7,N 8,C 5,N 2) -179.41 0.000051 -0.15 -179.57 105. D(H 17,C 9,N 2,C 1) 66.15 -0.000042 -3.12 63.03 106. D(H 16,C 9,N 2,C 5) 7.44 0.000056 -3.15 4.28 107. D(H 16,C 9,N 2,C 1) -173.60 0.000028 -2.98 -176.58 108. D(H 15,C 9,N 2,C 5) 128.22 0.000128 -3.29 124.93 109. D(H 15,C 9,N 2,C 1) -52.82 0.000100 -3.11 -55.93 110. D(H 20,C 12,N 6,C 4) 166.68 0.000008 -0.18 166.50 111. D(H 19,C 12,N 6,C 7) 104.32 0.000039 -0.10 104.22 112. D(H 19,C 12,N 6,C 4) -72.88 0.000032 -0.18 -73.06 113. D(H 18,C 12,N 6,C 7) -136.87 -0.000035 -0.11 -136.98 114. D(H 18,C 12,N 6,C 4) 45.93 -0.000042 -0.18 45.75 115. D(H 23,C 13,N 0,C 1) -178.33 0.000049 -0.44 -178.77 116. D(H 22,C 13,N 0,C 3) 122.49 0.000067 -0.45 122.04 117. D(H 22,C 13,N 0,C 1) -57.60 0.000079 -0.47 -58.06 118. D(H 21,C 13,N 0,C 3) -118.66 -0.000013 -0.43 -119.08 119. D(H 21,C 13,N 0,C 1) 61.26 -0.000001 -0.45 60.81 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.726 %) Internal coordinates : 0.000 s ( 0.880 %) B/P matrices and projection : 0.002 s (35.878 %) Hessian update/contruction : 0.000 s ( 9.437 %) Making the step : 0.001 s (30.158 %) Converting the step to Cartesian: 0.000 s ( 3.410 %) Storing new data : 0.000 s ( 0.990 %) Checking convergence : 0.000 s ( 1.320 %) Final printing : 0.001 s (17.202 %) Total time : 0.005 s Time for energy+gradient : 28.468 s Time for complete geometry iter : 28.501 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.532854 0.655440 -0.075698 C 1.701895 -0.746374 -0.144792 N 0.541030 -1.526710 -0.084495 C 0.307484 1.373779 0.052906 C -0.808339 0.468119 0.118403 C -0.687753 -0.920427 0.049624 N -2.169955 0.705406 0.237621 C -2.764270 -0.525020 0.235093 N -1.899166 -1.535143 0.121491 C 0.679345 -2.975467 -0.148269 O 2.811297 -1.256399 -0.254572 O 0.262607 2.605366 0.092342 C -2.802096 2.005387 0.387551 C 2.767741 1.430382 -0.148919 H -3.854358 -0.630377 0.318265 H 1.227822 -3.265495 -1.065320 H -0.336131 -3.409097 -0.149364 H 1.254060 -3.349694 0.722391 H -2.367277 2.717263 -0.337576 H -2.629245 2.411409 1.404535 H -3.888974 1.899671 0.213781 H 3.285215 1.241959 -1.110052 H 3.454199 1.133502 0.667522 H 2.490615 2.495220 -0.061167 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.896674 1.238603 -0.143048 1 C 6.0000 0 12.011 3.216115 -1.410443 -0.273618 2 N 7.0000 0 14.007 1.022398 -2.885064 -0.159672 3 C 6.0000 0 12.011 0.581061 2.596067 0.099978 4 C 6.0000 0 12.011 -1.527540 0.884616 0.223749 5 C 6.0000 0 12.011 -1.299666 -1.739356 0.093775 6 N 7.0000 0 14.007 -4.100621 1.333023 0.449039 7 C 6.0000 0 12.011 -5.223713 -0.992144 0.444262 8 N 7.0000 0 14.007 -3.588904 -2.901001 0.229585 9 C 6.0000 0 12.011 1.283776 -5.622818 -0.280187 10 O 8.0000 0 15.999 5.312582 -2.374249 -0.481072 11 O 8.0000 0 15.999 0.496255 4.923428 0.174502 12 C 6.0000 0 12.011 -5.295193 3.789633 0.732364 13 C 6.0000 0 12.011 5.230272 2.703030 -0.281416 14 H 1.0000 0 1.008 -7.283681 -1.191239 0.601434 15 H 1.0000 0 1.008 2.320247 -6.170891 -2.013163 16 H 1.0000 0 1.008 -0.635195 -6.442260 -0.282257 17 H 1.0000 0 1.008 2.369830 -6.330005 1.365120 18 H 1.0000 0 1.008 -4.473505 5.134883 -0.637927 19 H 1.0000 0 1.008 -4.968554 4.556903 2.654187 20 H 1.0000 0 1.008 -7.349095 3.589858 0.403987 21 H 1.0000 0 1.008 6.208157 2.346963 -2.097694 22 H 1.0000 0 1.008 6.527491 2.142009 1.261434 23 H 1.0000 0 1.008 4.706581 4.715283 -0.115588 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413659637530 0.00000000 0.00000000 N 2 1 0 1.400059532374 116.83588154 0.00000000 C 1 2 3 1.426212036014 127.34361488 0.18036705 C 4 1 2 1.438601088980 110.69720788 0.41881552 C 3 2 1 1.376762250665 119.91970975 359.36436831 N 5 4 1 1.387268948854 131.11100767 180.27976868 C 7 5 4 1.366442009379 105.82584368 179.32624296 N 8 7 5 1.334787855668 113.55970680 359.87375995 C 3 2 1 1.456741391827 118.27419984 180.21224981 O 2 1 3 1.225948977107 121.67657806 179.88093799 O 4 1 2 1.233034597493 122.49542156 180.70153122 C 7 5 4 1.453283591506 126.07183778 357.09517647 C 1 2 3 1.459740312728 115.01270406 180.29701950 H 8 7 5 1.098321529860 121.19230383 180.01170868 H 10 3 2 1.107215497162 110.10863622 304.06763219 H 10 3 2 1.104186224208 107.65502587 183.41924387 H 10 3 2 1.108327842962 110.52670394 63.03244267 H 13 7 5 1.105279418865 109.71402058 45.74934231 H 13 7 5 1.108597635854 110.75877308 286.94198326 H 13 7 5 1.105746844200 109.01512098 166.50015523 H 14 1 2 1.107727096591 110.39025379 60.81130882 H 14 1 2 1.107221355691 110.19104453 301.93696964 H 14 1 2 1.103802244687 107.20295911 181.23336055 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671429561511 0.00000000 0.00000000 N 2 1 0 2.645729087373 116.83588154 0.00000000 C 1 2 3 2.695150156969 127.34361488 0.18036705 C 4 1 2 2.718562074132 110.69720788 0.41881552 C 3 2 1 2.601703605277 119.91970975 359.36436831 N 5 4 1 2.621558387427 131.11100767 180.27976868 C 7 5 4 2.582201175612 105.82584368 179.32624296 N 8 7 5 2.522383494097 113.55970680 359.87375995 C 3 2 1 2.752842278501 118.27419984 180.21224981 O 2 1 3 2.316707820894 121.67657806 179.88093799 O 4 1 2 2.330097702912 122.49542156 180.70153122 C 7 5 4 2.746307982869 126.07183778 357.09517647 C 1 2 3 2.758509417701 115.01270406 180.29701950 H 8 7 5 2.075526898425 121.19230383 180.01170868 H 10 3 2 2.092334060870 110.10863622 304.06763219 H 10 3 2 2.086609564602 107.65502587 183.41924387 H 10 3 2 2.094436089798 110.52670394 63.03244267 H 13 7 5 2.088675403114 109.71402058 45.74934231 H 13 7 5 2.094945924477 110.75877308 286.94198326 H 13 7 5 2.089558708986 109.01512098 166.50015523 H 14 1 2 2.093300843680 110.39025379 60.81130882 H 14 1 2 2.092345131885 110.19104453 301.93696964 H 14 1 2 2.085883948465 107.20295911 181.23336055 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5627 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14141 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2038 shell pairs la=1 lb=1: 649 shell pairs la=2 lb=0: 718 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.454167159046 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.205e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116126 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1134211780829446 0.00e+00 6.21e-05 4.09e-03 1.55e-02 0.700 1.9 2 -679.1135825240728536 -1.61e-04 5.96e-05 3.75e-03 1.20e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -679.1137063160981597 -1.24e-04 4.73e-05 2.84e-03 8.72e-03 0.700 1.4 4 -679.1137940516032359 -8.77e-05 1.18e-04 6.84e-03 6.19e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1139993059052813 -2.05e-04 5.24e-06 1.49e-04 9.57e-05 1.5 *** Restarting incremental Fock matrix formation *** 6 -679.1139993551996668 -4.93e-08 9.67e-06 4.01e-04 4.95e-05 1.9 7 -679.1139988443603670 5.11e-07 7.31e-06 3.01e-04 1.62e-04 1.4 8 -679.1139994207899235 -5.76e-07 1.69e-06 6.30e-05 9.15e-06 1.4 9 -679.1139994078803284 1.29e-08 1.23e-06 4.87e-05 2.44e-05 1.3 10 -679.1139994205084349 -1.26e-08 3.59e-07 1.19e-05 2.34e-06 1.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11399941623313 Eh -18479.63141 eV Components: Nuclear Repulsion : 924.45416715904571 Eh 25155.67678 eV Electronic Energy : -1603.56816657527884 Eh -43635.30819 eV One Electron Energy: -2758.67803227547574 Eh -75067.44561 eV Two Electron Energy: 1155.10986570019691 Eh 31432.13742 eV Virial components: Potential Energy : -1351.64333772835244 Eh -36780.08508 eV Kinetic Energy : 672.52933831211942 Eh 18300.45367 eV Virial Ratio : 2.00979089049206 DFT components: N(Alpha) : 51.000069132133 electrons N(Beta) : 51.000069132133 electrons N(Total) : 102.000138264267 electrons E(X) : -87.622839852158 Eh E(C) : -3.472347438960 Eh E(XC) : -91.095187291118 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2628e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1925e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5930e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.5703e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3413e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2618e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 16 sec Finished LeanSCF after 16.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029384305 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143383720783 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362186 0.000234334 -0.000021295 2 C : 0.000364484 -0.000153559 -0.000036013 3 N : 0.000148638 -0.000425509 -0.000031351 4 C : 0.000163531 0.000407139 -0.000001555 5 C : -0.000387088 0.000005456 0.000030295 6 C : -0.000604078 -0.000098576 0.000044731 7 N : -0.000353057 -0.000001825 0.000027953 8 C : 0.000011472 -0.000113449 -0.000006918 9 N : -0.000411276 -0.000314828 0.000018237 10 C : 0.000112366 -0.000558187 -0.000031385 11 O : 0.000439001 -0.000199033 -0.000044230 12 O : 0.000133441 0.000530326 -0.000000617 13 C : -0.000410723 0.000382483 0.000061260 14 C : 0.000439446 0.000282166 -0.000025159 15 H : -0.000094851 -0.000055922 0.000004289 16 H : 0.000029250 -0.000110832 -0.000031631 17 H : 0.000015992 -0.000128378 -0.000008678 18 H : 0.000032675 -0.000117640 0.000021661 19 H : -0.000087648 0.000098811 -0.000008655 20 H : -0.000094502 0.000093779 0.000050908 21 H : -0.000079675 0.000077185 0.000004935 22 H : 0.000099826 0.000049111 -0.000034613 23 H : 0.000103792 0.000045248 0.000020071 24 H : 0.000066801 0.000071702 -0.000002239 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 ... 0.0018086135 RMS gradient ... 0.0002131471 MAX gradient ... 0.0006040780 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000465542 0.000000947 -0.000119638 2 C : -0.000141712 0.000349002 0.000048657 3 N : -0.000021508 -0.000294981 -0.000294140 4 C : -0.000376212 -0.000067896 0.000468642 5 C : -0.000417429 0.000230790 -0.000401627 6 C : 0.000069561 0.000080222 0.000110235 7 N : 0.000109618 -0.000092687 0.000213802 8 C : -0.000046801 -0.000943855 -0.000170073 9 N : 0.000365226 0.000387199 0.000197076 10 C : -0.000219404 -0.000341585 0.000091111 11 O : -0.000067926 -0.000162793 0.000013306 12 O : 0.000175718 -0.000132396 -0.000138775 13 C : -0.000072989 0.000185548 -0.000089405 14 C : -0.000006212 0.000204258 0.000044665 15 H : -0.000035930 0.000462438 0.000007118 16 H : 0.000155240 0.000116499 0.000040004 17 H : -0.000037359 0.000152926 -0.000011328 18 H : 0.000119314 0.000058294 -0.000002725 19 H : 0.000066129 -0.000018643 0.000027935 20 H : 0.000078143 -0.000023197 0.000008542 21 H : -0.000000426 0.000005986 0.000003700 22 H : -0.000097629 -0.000042970 -0.000071548 23 H : -0.000094154 -0.000133804 0.000043550 24 H : 0.000031200 0.000020696 -0.000019081 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002087088 0.0001438999 -0.0004321071 Norm of the Cartesian gradient ... 0.0018323589 RMS gradient ... 0.0002159456 MAX gradient ... 0.0009438546 ------- TIMINGS ------- Total SCF gradient time .... 11.769 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.458 sec ( 3.9%) RI-J Coulomb gradient .... 2.496 sec ( 21.2%) XC gradient .... 8.786 sec ( 74.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143383721 Eh Current gradient norm .... 0.001832359 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 .... 0.996217882 Lowest eigenvalues of augmented Hessian: -0.000011815 0.000566233 0.001338966 0.006717524 0.015745532 Length of the computed step .... 0.087220220 The final length of the internal step .... 0.087220220 Converting the step to Cartesian space: Initial RMS(Int)= 0.0079954645 Transforming coordinates: Iter 0: RMS(Cart)= 0.0155603545 RMS(Int)= 0.8142536462 done Storing new coordinates .... done The predicted energy change is .... -0.000005952 Previously predicted energy change .... -0.000008289 Actually observed energy change .... -0.000011221 Ratio of predicted to observed change .... 1.353705926 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000112213 0.0000050000 NO RMS gradient 0.0001132733 0.0001000000 NO MAX gradient 0.0005458642 0.0003000000 NO RMS step 0.0079954645 0.0020000000 NO MAX step 0.0428238905 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.16 Max(Dihed) 2.45 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4137 -0.000056 -0.0000 1.4136 2. B(N 2,C 1) 1.4001 -0.000024 -0.0001 1.3999 3. B(C 3,N 0) 1.4262 0.000133 -0.0003 1.4259 4. B(C 4,C 3) 1.4386 -0.000063 0.0000 1.4386 5. B(C 5,C 4) 1.3955 -0.000018 0.0001 1.3955 6. B(C 5,N 2) 1.3768 -0.000017 -0.0000 1.3767 7. B(N 6,C 4) 1.3873 -0.000284 0.0002 1.3875 8. B(C 7,N 6) 1.3664 0.000146 -0.0000 1.3664 9. B(N 8,C 7) 1.3348 -0.000102 -0.0000 1.3348 10. B(N 8,C 5) 1.3604 -0.000209 0.0001 1.3605 11. B(C 9,N 2) 1.4567 0.000008 -0.0002 1.4566 12. B(O 10,C 1) 1.2259 0.000005 0.0002 1.2261 13. B(O 11,C 3) 1.2330 -0.000143 0.0002 1.2332 14. B(C 12,N 6) 1.4533 0.000091 -0.0002 1.4531 15. B(C 13,N 0) 1.4597 -0.000114 0.0001 1.4598 16. B(H 14,C 7) 1.0983 -0.000009 0.0000 1.0983 17. B(H 15,C 9) 1.1072 0.000017 0.0003 1.1075 18. B(H 16,C 9) 1.1042 -0.000029 0.0001 1.1043 19. B(H 17,C 9) 1.1083 0.000039 -0.0003 1.1080 20. B(H 18,C 12) 1.1053 -0.000007 0.0000 1.1053 21. B(H 19,C 12) 1.1086 0.000010 0.0000 1.1086 22. B(H 20,C 12) 1.1057 0.000002 0.0000 1.1058 23. B(H 21,C 13) 1.1077 0.000020 -0.0000 1.1077 24. B(H 22,C 13) 1.1072 0.000011 -0.0000 1.1072 25. B(H 23,C 13) 1.1038 0.000014 0.0001 1.1039 26. A(C 3,N 0,C 13) 117.64 0.000048 -0.00 117.64 27. A(C 1,N 0,C 13) 115.01 0.000086 0.00 115.02 28. A(C 1,N 0,C 3) 127.34 -0.000134 0.00 127.34 29. A(N 0,C 1,N 2) 116.84 0.000124 0.01 116.84 30. A(N 0,C 1,O 10) 121.68 0.000138 -0.00 121.67 31. A(N 2,C 1,O 10) 121.49 -0.000262 -0.00 121.49 32. A(C 1,N 2,C 9) 118.27 0.000004 -0.03 118.25 33. A(C 1,N 2,C 5) 119.92 -0.000122 0.01 119.93 34. A(C 5,N 2,C 9) 121.80 0.000117 0.04 121.84 35. A(N 0,C 3,C 4) 110.70 0.000103 -0.00 110.70 36. A(N 0,C 3,O 11) 122.50 -0.000260 0.02 122.51 37. A(C 4,C 3,O 11) 126.81 0.000156 -0.01 126.79 38. A(C 3,C 4,N 6) 131.11 0.000075 -0.01 131.10 39. A(C 3,C 4,C 5) 123.86 -0.000123 0.01 123.87 40. A(C 5,C 4,N 6) 105.03 0.000049 -0.00 105.02 41. A(N 2,C 5,C 4) 121.34 0.000152 -0.02 121.32 42. A(C 4,C 5,N 8) 111.72 -0.000044 0.00 111.72 43. A(N 2,C 5,N 8) 126.94 -0.000108 0.02 126.96 44. A(C 7,N 6,C 12) 128.06 0.000233 -0.04 128.02 45. A(C 4,N 6,C 12) 126.07 -0.000255 0.04 126.12 46. A(C 4,N 6,C 7) 105.83 0.000023 -0.01 105.82 47. A(N 8,C 7,H 14) 125.25 0.000546 -0.06 125.19 48. A(N 6,C 7,H 14) 121.19 -0.000407 0.05 121.24 49. A(N 6,C 7,N 8) 113.56 -0.000138 0.02 113.58 50. A(C 5,N 8,C 7) 103.87 0.000111 -0.01 103.86 51. A(H 15,C 9,H 17) 107.78 -0.000005 -0.00 107.77 52. A(N 2,C 9,H 17) 110.53 -0.000055 -0.05 110.47 53. A(H 15,C 9,H 16) 110.60 0.000188 -0.16 110.44 54. A(N 2,C 9,H 16) 107.66 -0.000138 -0.02 107.63 55. A(H 16,C 9,H 17) 110.19 0.000170 0.08 110.26 56. A(N 2,C 9,H 15) 110.11 -0.000158 0.16 110.27 57. A(H 19,C 12,H 20) 109.42 0.000043 -0.02 109.40 58. A(H 18,C 12,H 20) 110.19 0.000049 -0.03 110.17 59. A(N 6,C 12,H 20) 109.02 0.000053 -0.01 109.01 60. A(H 18,C 12,H 19) 107.73 0.000016 0.01 107.75 61. A(N 6,C 12,H 19) 110.76 -0.000104 0.03 110.78 62. A(N 6,C 12,H 18) 109.71 -0.000057 0.02 109.73 63. A(H 21,C 13,H 23) 110.51 0.000024 0.00 110.51 64. A(N 0,C 13,H 23) 107.20 0.000125 -0.03 107.17 65. A(H 21,C 13,H 22) 107.73 0.000150 -0.01 107.72 66. A(N 0,C 13,H 22) 110.19 -0.000235 0.06 110.25 67. A(H 22,C 13,H 23) 110.84 0.000080 -0.05 110.79 68. A(N 0,C 13,H 21) 110.39 -0.000151 0.03 110.42 69. D(N 2,C 1,N 0,C 13) -179.70 -0.000008 -0.04 -179.75 70. D(O 10,C 1,N 0,C 3) -179.94 0.000028 -0.08 -180.02 71. D(O 10,C 1,N 0,C 13) 0.18 0.000014 0.01 0.19 72. D(N 2,C 1,N 0,C 3) 0.18 0.000005 -0.14 0.04 73. D(C 5,N 2,C 1,O 10) 179.48 -0.000012 0.11 179.59 74. D(C 5,N 2,C 1,N 0) -0.64 0.000011 0.16 -0.47 75. D(C 9,N 2,C 1,N 0) -179.79 0.000048 -0.21 -180.00 76. D(C 9,N 2,C 1,O 10) 0.33 0.000025 -0.27 0.06 77. D(O 11,C 3,N 0,C 13) 0.58 0.000060 -0.11 0.47 78. D(O 11,C 3,N 0,C 1) -179.30 0.000047 -0.01 -179.31 79. D(C 4,C 3,N 0,C 1) 0.42 -0.000047 0.10 0.52 80. D(C 4,C 3,N 0,C 13) -179.70 -0.000034 0.00 -179.70 81. D(N 6,C 4,C 3,N 0) -179.72 0.000002 -0.04 -179.76 82. D(C 5,C 4,C 3,O 11) 179.09 -0.000018 0.02 179.11 83. D(C 5,C 4,C 3,N 0) -0.62 0.000083 -0.10 -0.71 84. D(N 6,C 4,C 3,O 11) -0.02 -0.000098 0.08 0.06 85. D(N 8,C 5,C 4,N 6) -0.04 -0.000020 -0.00 -0.04 86. D(N 8,C 5,C 4,C 3) -179.34 -0.000083 0.04 -179.30 87. D(N 2,C 5,C 4,C 3) 0.22 -0.000077 0.14 0.36 88. D(N 8,C 5,N 2,C 9) -0.92 -0.000008 0.34 -0.58 89. D(N 2,C 5,C 4,N 6) 179.52 -0.000014 0.10 179.62 90. D(N 8,C 5,N 2,C 1) 179.96 0.000031 -0.06 179.90 91. D(C 4,C 5,N 2,C 9) 179.58 -0.000016 0.23 179.81 92. D(C 4,C 5,N 2,C 1) 0.46 0.000023 -0.17 0.29 93. D(C 12,N 6,C 4,C 5) 177.87 0.000000 0.01 177.88 94. D(C 12,N 6,C 4,C 3) -2.90 0.000068 -0.03 -2.94 95. D(C 7,N 6,C 4,C 5) 0.10 -0.000025 0.01 0.11 96. D(C 7,N 6,C 4,C 3) 179.33 0.000043 -0.04 179.29 97. D(H 14,C 7,N 6,C 4) -179.99 0.000011 -0.01 -179.99 98. D(N 8,C 7,N 6,C 12) -177.84 0.000053 -0.02 -177.86 99. D(N 8,C 7,N 6,C 4) -0.13 0.000065 -0.02 -0.14 100. D(H 14,C 7,N 6,C 12) 2.30 0.000000 -0.01 2.29 101. D(C 5,N 8,C 7,H 14) 179.95 -0.000020 0.00 179.95 102. D(C 5,N 8,C 7,N 6) 0.10 -0.000075 0.02 0.11 103. D(C 7,N 8,C 5,C 4) -0.03 0.000056 -0.01 -0.04 104. D(C 7,N 8,C 5,N 2) -179.57 0.000048 -0.11 -179.68 105. D(H 17,C 9,N 2,C 1) 63.03 -0.000078 -2.00 61.04 106. D(H 16,C 9,N 2,C 5) 4.28 0.000050 -2.34 1.94 107. D(H 16,C 9,N 2,C 1) -176.58 0.000010 -1.95 -178.53 108. D(H 15,C 9,N 2,C 5) 124.93 0.000101 -2.45 122.48 109. D(H 15,C 9,N 2,C 1) -55.93 0.000062 -2.06 -57.99 110. D(H 20,C 12,N 6,C 4) 166.50 0.000001 -0.08 166.42 111. D(H 19,C 12,N 6,C 7) 104.22 0.000047 -0.09 104.13 112. D(H 19,C 12,N 6,C 4) -73.06 0.000024 -0.10 -73.15 113. D(H 18,C 12,N 6,C 7) -136.98 -0.000033 -0.05 -137.03 114. D(H 18,C 12,N 6,C 4) 45.75 -0.000056 -0.06 45.69 115. D(H 23,C 13,N 0,C 1) -178.77 0.000020 -0.43 -179.20 116. D(H 22,C 13,N 0,C 3) 122.04 0.000047 -0.38 121.66 117. D(H 22,C 13,N 0,C 1) -58.06 0.000058 -0.47 -58.53 118. D(H 21,C 13,N 0,C 3) -119.08 -0.000009 -0.34 -119.43 119. D(H 21,C 13,N 0,C 1) 60.81 0.000002 -0.43 60.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.727 %) Internal coordinates : 0.000 s ( 0.881 %) B/P matrices and projection : 0.002 s (35.280 %) Hessian update/contruction : 0.000 s ( 9.718 %) Making the step : 0.001 s (30.476 %) Converting the step to Cartesian: 0.000 s ( 3.261 %) Storing new data : 0.000 s ( 0.992 %) Checking convergence : 0.000 s ( 1.476 %) Final printing : 0.001 s (17.188 %) Total time : 0.005 s Time for energy+gradient : 29.874 s Time for complete geometry iter : 29.908 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533120 0.655125 -0.073063 C 1.701894 -0.746695 -0.142002 N 0.541098 -1.526907 -0.081249 C 0.307986 1.373649 0.053044 C -0.808007 0.468158 0.118410 C -0.687937 -0.920505 0.049752 N -2.169860 0.705992 0.236397 C -2.764428 -0.524260 0.233554 N -1.899773 -1.534821 0.120561 C 0.679792 -2.975243 -0.149807 O 2.811454 -1.256947 -0.251057 O 0.263017 2.605382 0.092773 C -2.802624 2.005578 0.385463 C 2.768210 1.429901 -0.145794 H -3.854538 -0.630248 0.315806 H 1.193356 -3.267629 -1.086457 H -0.334448 -3.410496 -0.114039 H 1.287055 -3.346999 0.699124 H -2.366896 2.717982 -0.338605 H -2.632603 2.411514 1.402964 H -3.889079 1.899518 0.209206 H 3.290358 1.235833 -1.103228 H 3.451600 1.139708 0.675577 H 2.489853 2.495109 -0.066029 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.897176 1.238007 -0.138069 1 C 6.0000 0 12.011 3.216114 -1.411049 -0.268345 2 N 7.0000 0 14.007 1.022526 -2.885436 -0.153538 3 C 6.0000 0 12.011 0.582008 2.595820 0.100238 4 C 6.0000 0 12.011 -1.526912 0.884690 0.223762 5 C 6.0000 0 12.011 -1.300013 -1.739502 0.094018 6 N 7.0000 0 14.007 -4.100441 1.334132 0.446726 7 C 6.0000 0 12.011 -5.224011 -0.990707 0.441353 8 N 7.0000 0 14.007 -3.590050 -2.900392 0.227827 9 C 6.0000 0 12.011 1.284621 -5.622394 -0.283095 10 O 8.0000 0 15.999 5.312878 -2.375285 -0.474430 11 O 8.0000 0 15.999 0.497031 4.923459 0.175315 12 C 6.0000 0 12.011 -5.296192 3.789993 0.728419 13 C 6.0000 0 12.011 5.231159 2.702122 -0.275511 14 H 1.0000 0 1.008 -7.284020 -1.190996 0.596786 15 H 1.0000 0 1.008 2.255116 -6.174925 -2.053106 16 H 1.0000 0 1.008 -0.632016 -6.444904 -0.215503 17 H 1.0000 0 1.008 2.432181 -6.324911 1.321154 18 H 1.0000 0 1.008 -4.472786 5.136241 -0.639870 19 H 1.0000 0 1.008 -4.974898 4.557100 2.651218 20 H 1.0000 0 1.008 -7.349294 3.589569 0.395341 21 H 1.0000 0 1.008 6.217875 2.335386 -2.084798 22 H 1.0000 0 1.008 6.522578 2.153737 1.276655 23 H 1.0000 0 1.008 4.705141 4.715073 -0.124778 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413625524116 0.00000000 0.00000000 N 2 1 0 1.399953904666 116.84294236 0.00000000 C 1 2 3 1.425879503686 127.34431275 0.04129772 C 4 1 2 1.438619445953 110.69358653 0.51901971 C 3 2 1 1.376739071438 119.92488410 359.52868238 N 5 4 1 1.387490443567 131.10023617 180.23976570 C 7 5 4 1.366396152658 105.81810303 179.28864350 N 8 7 5 1.334777190393 113.57601170 359.85722661 C 3 2 1 1.456575810212 118.23987570 179.99329453 O 2 1 3 1.226120631068 121.67194543 179.93651259 O 4 1 2 1.233194294864 122.51357031 180.69196790 C 7 5 4 1.453112092265 126.11689083 357.06156916 C 1 2 3 1.459800046140 115.01565616 180.25424554 H 8 7 5 1.098334407419 121.23875095 180.00716455 H 10 3 2 1.107497564965 110.27189180 302.00632295 H 10 3 2 1.104268589196 107.63453416 181.47067476 H 10 3 2 1.107996331330 110.47186285 61.03481141 H 13 7 5 1.105283456308 109.72934011 45.69260397 H 13 7 5 1.108602755526 110.78434382 286.84666116 H 13 7 5 1.105757289530 109.00914131 166.41737206 H 14 1 2 1.107691135395 110.42010258 60.38226204 H 14 1 2 1.107195931657 110.25190119 301.46700390 H 14 1 2 1.103862506119 107.16989498 180.80363564 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671365096501 0.00000000 0.00000000 N 2 1 0 2.645529479932 116.84294236 0.00000000 C 1 2 3 2.694521761938 127.34431275 0.04129772 C 4 1 2 2.718596763785 110.69358653 0.51901971 C 3 2 1 2.601659802887 119.92488410 359.52868238 N 5 4 1 2.621976951775 131.10023617 180.23976570 C 7 5 4 2.582114518967 105.81810303 179.28864350 N 8 7 5 2.522363339648 113.57601170 359.85722661 C 3 2 1 2.752529374595 118.23987570 179.99329453 O 2 1 3 2.317032199870 121.67194543 179.93651259 O 4 1 2 2.330399487207 122.51357031 180.69196790 C 7 5 4 2.745983896270 126.11689083 357.06156916 C 1 2 3 2.758622297490 115.01565616 180.25424554 H 8 7 5 2.075551233484 121.23875095 180.00716455 H 10 3 2 2.092867091768 110.27189180 302.00632295 H 10 3 2 2.086765211871 107.63453416 181.47067476 H 10 3 2 2.093809623603 110.47186285 61.03481141 H 13 7 5 2.088683032776 109.72934011 45.69260397 H 13 7 5 2.094955599254 110.78434382 286.84666116 H 13 7 5 2.089578447798 109.00914131 166.41737206 H 14 1 2 2.093232886868 110.42010258 60.38226204 H 14 1 2 2.092297087424 110.25190119 301.46700390 H 14 1 2 2.085997826070 107.16989498 180.80363564 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5625 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14136 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2036 shell pairs la=1 lb=1: 649 shell pairs la=2 lb=0: 718 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.438061817660 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.209e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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-11 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 ... 116129 Total number of batches ... 1826 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1137217405275806 0.00e+00 4.51e-05 2.81e-03 1.09e-02 0.700 1.9 2 -679.1138018991455283 -8.02e-05 4.32e-05 2.57e-03 8.43e-03 0.700 1.4 ***Turning on AO-DIIS*** 3 -679.1138633615521485 -6.15e-05 3.43e-05 1.95e-03 6.12e-03 0.700 1.4 4 -679.1139069111409299 -4.35e-05 8.50e-05 4.69e-03 4.35e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -679.1140087925664375 -1.02e-04 3.62e-06 1.02e-04 6.71e-05 1.5 *** Restarting incremental Fock matrix formation *** 6 -679.1140088365773408 -4.40e-08 6.41e-06 2.51e-04 3.17e-05 1.9 7 -679.1140086235941453 2.13e-07 4.81e-06 1.91e-04 1.05e-04 1.3 8 -679.1140088610754901 -2.37e-07 9.83e-07 3.51e-05 5.50e-06 1.3 9 -679.1140088569086402 4.17e-09 7.17e-07 2.61e-05 1.59e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11400885795001 Eh -18479.63167 eV Components: Nuclear Repulsion : 924.43806181765967 Eh 25155.23853 eV Electronic Energy : -1603.55207067560968 Eh -43634.87020 eV One Electron Energy: -2758.64513722494303 Eh -75066.55049 eV Two Electron Energy: 1155.09306654933334 Eh 31431.68030 eV Virial components: Potential Energy : -1351.64246447481014 Eh -36780.06132 eV Kinetic Energy : 672.52845561686013 Eh 18300.42965 eV Virial Ratio : 2.00979222988424 DFT components: N(Alpha) : 51.000070489091 electrons N(Beta) : 51.000070489091 electrons N(Total) : 102.000140978183 electrons E(X) : -87.622676813817 Eh E(C) : -3.472338253282 Eh E(XC) : -91.095015067099 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1668e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6141e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1653e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.7054e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5948e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0413e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029383125 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143391982762 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362139 0.000234269 -0.000020671 2 C : 0.000364373 -0.000153718 -0.000035395 3 N : 0.000148661 -0.000425470 -0.000030351 4 C : 0.000163706 0.000407135 -0.000001713 5 C : -0.000386777 0.000005577 0.000030024 6 C : -0.000603666 -0.000098627 0.000044415 7 N : -0.000353270 -0.000001471 0.000027628 8 C : 0.000011131 -0.000113440 -0.000006968 9 N : -0.000411383 -0.000314993 0.000018492 10 C : 0.000112418 -0.000558211 -0.000032042 11 O : 0.000438961 -0.000199159 -0.000043143 12 O : 0.000133579 0.000530299 -0.000000771 13 C : -0.000410959 0.000382452 0.000060814 14 C : 0.000439434 0.000282205 -0.000024893 15 H : -0.000094832 -0.000055918 0.000004197 16 H : 0.000028891 -0.000112090 -0.000033049 17 H : 0.000016071 -0.000128406 -0.000007597 18 H : 0.000032868 -0.000116230 0.000020378 19 H : -0.000087635 0.000098813 -0.000008712 20 H : -0.000094530 0.000093766 0.000050812 21 H : -0.000079666 0.000077180 0.000004815 22 H : 0.000099832 0.000048835 -0.000034344 23 H : 0.000103884 0.000045510 0.000020409 24 H : 0.000066772 0.000071694 -0.000002337 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 ... 0.0018084577 RMS gradient ... 0.0002131288 MAX gradient ... 0.0006036659 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000203998 0.000018493 0.000001519 2 C : -0.000418333 0.000402518 -0.000010059 3 N : -0.000125112 -0.000255539 -0.000156354 4 C : -0.000203660 -0.000274485 0.000178932 5 C : -0.000221188 0.000211093 -0.000312983 6 C : 0.000162135 0.000008804 0.000047702 7 N : 0.000013499 0.000064739 0.000216648 8 C : -0.000006270 -0.000790365 -0.000146131 9 N : 0.000175871 0.000308732 0.000174703 10 C : 0.000020292 -0.000106896 0.000071352 11 O : 0.000181133 -0.000252469 0.000030453 12 O : 0.000157028 0.000062471 -0.000022369 13 C : -0.000020488 0.000065663 -0.000064973 14 C : 0.000027354 0.000035808 0.000083753 15 H : -0.000033639 0.000361558 0.000004713 16 H : 0.000093073 0.000029585 0.000033466 17 H : -0.000060531 0.000121865 0.000001198 18 H : 0.000080493 -0.000002104 -0.000038147 19 H : 0.000030946 -0.000008053 0.000014332 20 H : 0.000039588 -0.000013842 0.000006877 21 H : 0.000001368 0.000016122 -0.000000487 22 H : -0.000030725 0.000014028 -0.000062051 23 H : -0.000068250 -0.000055686 -0.000011287 24 H : 0.000001416 0.000037961 -0.000040808 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002361179 0.0001700043 -0.0004348864 Norm of the Cartesian gradient ... 0.0014343252 RMS gradient ... 0.0001690368 MAX gradient ... 0.0007903650 ------- TIMINGS ------- Total SCF gradient time .... 11.779 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.461 sec ( 3.9%) RI-J Coulomb gradient .... 2.520 sec ( 21.4%) XC gradient .... 8.767 sec ( 74.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143391983 Eh Current gradient norm .... 0.001434325 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 .... 0.999191034 Lowest eigenvalues of augmented Hessian: -0.000007364 0.000633849 0.001277446 0.006341018 0.015177935 Length of the computed step .... 0.040247938 The final length of the internal step .... 0.040247938 Converting the step to Cartesian space: Initial RMS(Int)= 0.0036895224 Transforming coordinates: Iter 0: RMS(Cart)= 0.0070070700 RMS(Int)= 0.5759144563 done Storing new coordinates .... done The predicted energy change is .... -0.000003688 Previously predicted energy change .... -0.000005952 Actually observed energy change .... -0.000008262 Ratio of predicted to observed change .... 1.388048737 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000082620 0.0000050000 NO RMS gradient 0.0000864840 0.0001000000 YES MAX gradient 0.0004087308 0.0003000000 NO RMS step 0.0036895224 0.0020000000 NO MAX step 0.0182501862 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.13 Max(Dihed) 1.05 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4136 -0.000083 0.0002 1.4138 2. B(N 2,C 1) 1.4000 -0.000078 0.0000 1.4000 3. B(C 3,N 0) 1.4259 -0.000033 -0.0002 1.4256 4. B(C 4,C 3) 1.4386 -0.000060 0.0001 1.4387 5. B(C 5,C 4) 1.3955 0.000051 -0.0000 1.3955 6. B(C 5,N 2) 1.3767 -0.000048 0.0000 1.3768 7. B(N 6,C 4) 1.3875 -0.000125 0.0002 1.3877 8. B(C 7,N 6) 1.3664 0.000153 -0.0002 1.3662 9. B(N 8,C 7) 1.3348 -0.000115 0.0001 1.3349 10. B(N 8,C 5) 1.3605 -0.000092 0.0002 1.3607 11. B(C 9,N 2) 1.4566 -0.000035 -0.0001 1.4565 12. B(O 10,C 1) 1.2261 0.000266 -0.0000 1.2261 13. B(O 11,C 3) 1.2332 0.000056 0.0001 1.2332 14. B(C 12,N 6) 1.4531 0.000019 -0.0001 1.4530 15. B(C 13,N 0) 1.4598 -0.000039 0.0000 1.4598 16. B(H 14,C 7) 1.0983 -0.000001 0.0000 1.0983 17. B(H 15,C 9) 1.1075 0.000011 0.0001 1.1076 18. B(H 16,C 9) 1.1043 0.000004 0.0000 1.1043 19. B(H 17,C 9) 1.1080 0.000014 -0.0002 1.1078 20. B(H 18,C 12) 1.1053 -0.000005 0.0000 1.1053 21. B(H 19,C 12) 1.1086 0.000006 -0.0000 1.1086 22. B(H 20,C 12) 1.1058 -0.000000 0.0000 1.1058 23. B(H 21,C 13) 1.1077 0.000032 -0.0001 1.1076 24. B(H 22,C 13) 1.1072 -0.000034 0.0001 1.1073 25. B(H 23,C 13) 1.1039 0.000037 0.0000 1.1039 26. A(C 3,N 0,C 13) 117.64 -0.000007 -0.01 117.63 27. A(C 1,N 0,C 13) 115.02 0.000094 -0.01 115.01 28. A(C 1,N 0,C 3) 127.34 -0.000087 0.01 127.36 29. A(N 0,C 1,N 2) 116.84 0.000131 -0.02 116.83 30. A(N 0,C 1,O 10) 121.67 0.000108 -0.02 121.65 31. A(N 2,C 1,O 10) 121.49 -0.000239 0.04 121.52 32. A(C 1,N 2,C 9) 118.24 -0.000080 0.01 118.25 33. A(C 1,N 2,C 5) 119.92 -0.000112 0.02 119.95 34. A(C 5,N 2,C 9) 121.83 0.000192 -0.02 121.81 35. A(N 0,C 3,C 4) 110.69 0.000076 -0.01 110.68 36. A(N 0,C 3,O 11) 122.51 -0.000222 0.04 122.56 37. A(C 4,C 3,O 11) 126.79 0.000146 -0.03 126.76 38. A(C 3,C 4,N 6) 131.10 0.000074 -0.02 131.08 39. A(C 3,C 4,C 5) 123.87 -0.000099 0.02 123.90 40. A(C 5,C 4,N 6) 105.02 0.000026 -0.00 105.02 41. A(N 2,C 5,C 4) 121.32 0.000091 -0.03 121.29 42. A(C 4,C 5,N 8) 111.72 -0.000048 0.01 111.73 43. A(N 2,C 5,N 8) 126.96 -0.000043 0.02 126.97 44. A(C 7,N 6,C 12) 128.02 0.000132 -0.05 127.97 45. A(C 4,N 6,C 12) 126.12 -0.000130 0.05 126.17 46. A(C 4,N 6,C 7) 105.82 -0.000002 -0.01 105.81 47. A(N 8,C 7,H 14) 125.19 0.000409 -0.13 125.05 48. A(N 6,C 7,H 14) 121.24 -0.000336 0.11 121.35 49. A(N 6,C 7,N 8) 113.58 -0.000073 0.02 113.60 50. A(C 5,N 8,C 7) 103.86 0.000097 -0.02 103.84 51. A(H 15,C 9,H 17) 107.77 -0.000054 0.03 107.81 52. A(N 2,C 9,H 17) 110.47 0.000038 -0.02 110.46 53. A(H 15,C 9,H 16) 110.44 0.000115 -0.10 110.34 54. A(N 2,C 9,H 16) 107.63 -0.000167 0.03 107.67 55. A(H 16,C 9,H 17) 110.26 0.000107 -0.03 110.24 56. A(N 2,C 9,H 15) 110.27 -0.000035 0.08 110.35 57. A(H 19,C 12,H 20) 109.40 0.000017 -0.02 109.38 58. A(H 18,C 12,H 20) 110.17 0.000017 -0.03 110.14 59. A(N 6,C 12,H 20) 109.01 0.000042 -0.02 108.99 60. A(H 18,C 12,H 19) 107.75 0.000010 0.01 107.76 61. A(N 6,C 12,H 19) 110.78 -0.000061 0.03 110.82 62. A(N 6,C 12,H 18) 109.73 -0.000026 0.02 109.75 63. A(H 21,C 13,H 23) 110.51 -0.000026 0.02 110.54 64. A(N 0,C 13,H 23) 107.17 0.000040 -0.02 107.15 65. A(H 21,C 13,H 22) 107.72 0.000068 -0.02 107.70 66. A(N 0,C 13,H 22) 110.25 -0.000106 0.06 110.32 67. A(H 22,C 13,H 23) 110.79 0.000055 -0.06 110.73 68. A(N 0,C 13,H 21) 110.42 -0.000033 0.02 110.44 69. D(N 2,C 1,N 0,C 13) -179.75 -0.000020 -0.01 -179.75 70. D(O 10,C 1,N 0,C 3) 179.98 0.000035 -0.11 179.87 71. D(O 10,C 1,N 0,C 13) 0.19 0.000028 -0.02 0.17 72. D(N 2,C 1,N 0,C 3) 0.04 -0.000012 -0.09 -0.05 73. D(C 5,N 2,C 1,O 10) 179.59 -0.000036 0.14 179.74 74. D(C 5,N 2,C 1,N 0) -0.47 0.000012 0.13 -0.35 75. D(C 9,N 2,C 1,N 0) 179.99 0.000038 -0.22 179.77 76. D(C 9,N 2,C 1,O 10) 0.06 -0.000010 -0.21 -0.15 77. D(O 11,C 3,N 0,C 13) 0.47 0.000006 -0.03 0.45 78. D(O 11,C 3,N 0,C 1) -179.31 -0.000001 0.07 -179.24 79. D(C 4,C 3,N 0,C 1) 0.52 -0.000014 0.13 0.65 80. D(C 4,C 3,N 0,C 13) -179.70 -0.000007 0.04 -179.66 81. D(N 6,C 4,C 3,N 0) -179.76 -0.000026 0.12 -179.64 82. D(C 5,C 4,C 3,O 11) 179.11 0.000031 -0.15 178.96 83. D(C 5,C 4,C 3,N 0) -0.71 0.000046 -0.21 -0.92 84. D(N 6,C 4,C 3,O 11) 0.06 -0.000041 0.19 0.24 85. D(N 8,C 5,C 4,N 6) -0.05 -0.000007 -0.01 -0.06 86. D(N 8,C 5,C 4,C 3) -179.30 -0.000064 0.25 -179.05 87. D(N 2,C 5,C 4,C 3) 0.36 -0.000051 0.27 0.64 88. D(N 8,C 5,N 2,C 9) -0.58 0.000005 0.19 -0.40 89. D(N 2,C 5,C 4,N 6) 179.62 0.000006 0.01 179.63 90. D(N 8,C 5,N 2,C 1) 179.90 0.000033 -0.19 179.71 91. D(C 4,C 5,N 2,C 9) 179.81 -0.000011 0.16 179.96 92. D(C 4,C 5,N 2,C 1) 0.29 0.000018 -0.21 0.07 93. D(C 12,N 6,C 4,C 5) 177.88 -0.000005 0.01 177.89 94. D(C 12,N 6,C 4,C 3) -2.94 0.000056 -0.28 -3.22 95. D(C 7,N 6,C 4,C 5) 0.11 -0.000030 0.05 0.16 96. D(C 7,N 6,C 4,C 3) 179.29 0.000031 -0.24 179.05 97. D(H 14,C 7,N 6,C 4) -179.99 0.000015 -0.05 -180.04 98. D(N 8,C 7,N 6,C 12) -177.86 0.000043 -0.03 -177.89 99. D(N 8,C 7,N 6,C 4) -0.14 0.000060 -0.07 -0.22 100. D(H 14,C 7,N 6,C 12) 2.29 -0.000002 -0.01 2.28 101. D(C 5,N 8,C 7,H 14) 179.96 -0.000017 0.04 179.99 102. D(C 5,N 8,C 7,N 6) 0.11 -0.000063 0.07 0.18 103. D(C 7,N 8,C 5,C 4) -0.04 0.000041 -0.03 -0.07 104. D(C 7,N 8,C 5,N 2) -179.68 0.000027 -0.06 -179.74 105. D(H 17,C 9,N 2,C 1) 61.03 -0.000048 -0.60 60.43 106. D(H 16,C 9,N 2,C 5) 1.94 0.000029 -0.99 0.96 107. D(H 16,C 9,N 2,C 1) -178.53 0.000001 -0.62 -179.15 108. D(H 15,C 9,N 2,C 5) 122.48 0.000045 -1.05 121.43 109. D(H 15,C 9,N 2,C 1) -57.99 0.000017 -0.68 -58.67 110. D(H 20,C 12,N 6,C 4) 166.42 -0.000006 0.02 166.43 111. D(H 19,C 12,N 6,C 7) 104.13 0.000029 -0.05 104.08 112. D(H 19,C 12,N 6,C 4) -73.15 0.000004 -0.00 -73.15 113. D(H 18,C 12,N 6,C 7) -137.03 -0.000012 -0.00 -137.03 114. D(H 18,C 12,N 6,C 4) 45.69 -0.000037 0.05 45.74 115. D(H 23,C 13,N 0,C 1) -179.20 -0.000008 -0.50 -179.69 116. D(H 22,C 13,N 0,C 3) 121.66 0.000015 -0.47 121.19 117. D(H 22,C 13,N 0,C 1) -58.53 0.000021 -0.55 -59.08 118. D(H 21,C 13,N 0,C 3) -119.43 0.000012 -0.44 -119.87 119. D(H 21,C 13,N 0,C 1) 60.38 0.000018 -0.52 59.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.530 %) Internal coordinates : 0.000 s ( 0.659 %) B/P matrices and projection : 0.002 s (27.295 %) Hessian update/contruction : 0.002 s (27.375 %) Making the step : 0.001 s (23.742 %) Converting the step to Cartesian: 0.000 s ( 2.797 %) Storing new data : 0.000 s ( 0.916 %) Checking convergence : 0.000 s ( 1.222 %) Final printing : 0.001 s (15.464 %) Total time : 0.006 s Time for energy+gradient : 28.366 s Time for complete geometry iter : 28.402 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533580 0.655031 -0.071424 C 1.702488 -0.746960 -0.139848 N 0.541569 -1.526952 -0.077886 C 0.308680 1.373728 0.053330 C -0.807155 0.468089 0.120926 C -0.687729 -0.920533 0.051082 N -2.169354 0.706504 0.236505 C -2.764192 -0.523384 0.232332 N -1.900061 -1.534543 0.119148 C 0.679334 -2.975064 -0.150960 O 2.812155 -1.256677 -0.249779 O 0.262922 2.605536 0.091549 C -2.802980 2.005512 0.385556 C 2.768683 1.429771 -0.145288 H -3.854227 -0.631229 0.313249 H 1.178973 -3.267241 -1.095278 H -0.334116 -3.410995 -0.102053 H 1.297856 -3.348035 0.689064 H -2.366932 2.718870 -0.337399 H -2.635545 2.411038 1.403646 H -3.889040 1.898756 0.207228 H 3.295152 1.228401 -1.098724 H 3.449411 1.147741 0.681204 H 2.489127 2.495335 -0.074879 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.898045 1.237830 -0.134971 1 C 6.0000 0 12.011 3.217236 -1.411550 -0.264275 2 N 7.0000 0 14.007 1.023417 -2.885521 -0.147184 3 C 6.0000 0 12.011 0.583321 2.595970 0.100779 4 C 6.0000 0 12.011 -1.525301 0.884561 0.228517 5 C 6.0000 0 12.011 -1.299619 -1.739555 0.096530 6 N 7.0000 0 14.007 -4.099484 1.335099 0.446930 7 C 6.0000 0 12.011 -5.223566 -0.989052 0.439045 8 N 7.0000 0 14.007 -3.590594 -2.899865 0.225156 9 C 6.0000 0 12.011 1.283755 -5.622055 -0.285273 10 O 8.0000 0 15.999 5.314203 -2.374776 -0.472014 11 O 8.0000 0 15.999 0.496850 4.923750 0.173003 12 C 6.0000 0 12.011 -5.296865 3.789868 0.728594 13 C 6.0000 0 12.011 5.232053 2.701876 -0.274554 14 H 1.0000 0 1.008 -7.283434 -1.192851 0.591955 15 H 1.0000 0 1.008 2.227937 -6.174191 -2.069775 16 H 1.0000 0 1.008 -0.631388 -6.445847 -0.192852 17 H 1.0000 0 1.008 2.452592 -6.326870 1.302142 18 H 1.0000 0 1.008 -4.472853 5.137919 -0.637592 19 H 1.0000 0 1.008 -4.980458 4.556202 2.652507 20 H 1.0000 0 1.008 -7.349220 3.588129 0.391603 21 H 1.0000 0 1.008 6.226935 2.321342 -2.076288 22 H 1.0000 0 1.008 6.518442 2.168917 1.287289 23 H 1.0000 0 1.008 4.703768 4.715499 -0.141501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413786381223 0.00000000 0.00000000 N 2 1 0 1.399985443411 116.82595791 0.00000000 C 1 2 3 1.425646012958 127.35838889 359.94660948 C 4 1 2 1.438693248799 110.68022520 0.64853153 C 3 2 1 1.376789728768 119.94378312 359.65531359 N 5 4 1 1.387727206910 131.07814215 180.36037662 C 7 5 4 1.366189474757 105.81153413 179.05176604 N 8 7 5 1.334906799680 113.59776597 359.78345064 C 3 2 1 1.456484197533 118.24771313 179.76320847 O 2 1 3 1.226074217337 121.65017049 179.91826829 O 4 1 2 1.233249952259 122.55588008 180.75844480 C 7 5 4 1.452969218409 126.17189964 356.78250103 C 1 2 3 1.459848576218 115.00788365 180.24944228 H 8 7 5 1.098341724372 121.35070461 179.95972895 H 10 3 2 1.107584819812 110.34823262 301.32593895 H 10 3 2 1.104313783004 107.66540634 180.84772032 H 10 3 2 1.107843716263 110.45650030 60.43393384 H 13 7 5 1.105296968834 109.74725539 45.73990254 H 13 7 5 1.108600578933 110.81692630 286.84624198 H 13 7 5 1.105768339507 108.99345528 166.43301479 H 14 1 2 1.107592375194 110.43958946 59.86151953 H 14 1 2 1.107257479222 110.31606537 300.91886219 H 14 1 2 1.103872694504 107.14505297 180.30800124 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671669072379 0.00000000 0.00000000 N 2 1 0 2.645589079524 116.82595791 0.00000000 C 1 2 3 2.694080528407 127.35838889 359.94660948 C 4 1 2 2.718736230952 110.68022520 0.64853153 C 3 2 1 2.601755531368 119.94378312 359.65531359 N 5 4 1 2.622424369651 131.07814215 180.36037662 C 7 5 4 2.581723954336 105.81153413 179.05176604 N 8 7 5 2.522608265704 113.59776597 359.78345064 C 3 2 1 2.752356251721 118.24771313 179.76320847 O 2 1 3 2.316944490628 121.65017049 179.91826829 O 4 1 2 2.330504664441 122.55588008 180.75844480 C 7 5 4 2.745713903811 126.17189964 356.78250103 C 1 2 3 2.758714006046 115.00788365 180.24944228 H 8 7 5 2.075565060521 121.35070461 179.95972895 H 10 3 2 2.093031979533 110.34823262 301.32593895 H 10 3 2 2.086850615792 107.66540634 180.84772032 H 10 3 2 2.093521222922 110.45650030 60.43393384 H 13 7 5 2.088708567749 109.74725539 45.73990254 H 13 7 5 2.094951486089 110.81692630 286.84624198 H 13 7 5 2.089599329228 108.99345528 166.43301479 H 14 1 2 2.093046257136 110.43958946 59.86151953 H 14 1 2 2.092413395465 110.31606537 300.91886219 H 14 1 2 2.086017079326 107.14505297 180.30800124 ------------------------------------------------------------------------------ ___ / \ - 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5625 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14137 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2036 shell pairs la=1 lb=1: 649 shell pairs la=2 lb=0: 718 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.411350717310 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.219e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.010 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-11 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 ... 116135 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -679.1139476400308013 0.00e+00 2.94e-05 1.04e-03 4.12e-03 0.700 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -679.1139664563613678 -1.88e-05 9.04e-05 3.20e-03 3.19e-03 1.6 *** Restarting incremental Fock matrix formation *** 3 -679.1140144690575653 -4.80e-05 1.45e-05 3.79e-04 5.50e-05 2.0 4 -679.1140149261227634 -4.57e-07 5.10e-06 2.01e-04 5.09e-05 1.5 5 -679.1140148319609580 9.42e-08 3.76e-06 1.43e-04 1.11e-04 1.4 6 -679.1140149519790157 -1.20e-07 2.09e-06 7.46e-05 1.35e-05 1.4 7 -679.1140149343232224 1.77e-08 1.50e-06 5.45e-05 3.67e-05 1.3 8 -679.1140149537213802 -1.94e-08 8.07e-07 2.67e-05 3.18e-06 1.4 9 -679.1140149474917962 6.23e-09 5.51e-07 2.09e-05 7.18e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11401495056361 Eh -18479.63183 eV Components: Nuclear Repulsion : 924.41135071731014 Eh 25154.51168 eV Electronic Energy : -1603.52536566787376 Eh -43634.14352 eV One Electron Energy: -2758.59130085551624 Eh -75065.08553 eV Two Electron Energy: 1155.06593518764248 Eh 31430.94201 eV Virial components: Potential Energy : -1351.64169850862982 Eh -36780.04048 eV Kinetic Energy : 672.52768355806631 Eh 18300.40864 eV Virial Ratio : 2.00979339818051 DFT components: N(Alpha) : 51.000070202384 electrons N(Beta) : 51.000070202384 electrons N(Total) : 102.000140404767 electrons E(X) : -87.622501380392 Eh E(C) : -3.472321611213 Eh E(XC) : -91.094822991605 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.2296e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0885e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5092e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1874e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.1827e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0356e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.029381467 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143396417515 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 3.0 sec) XC gradient ... done ( 9.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000362080 0.000234132 -0.000020254 2 C : 0.000364464 -0.000153746 -0.000034961 3 N : 0.000148723 -0.000425409 -0.000029282 4 C : 0.000163840 0.000407157 -0.000001813 5 C : -0.000386822 0.000005490 0.000030237 6 C : -0.000604217 -0.000098472 0.000044321 7 N : -0.000353231 -0.000001273 0.000027614 8 C : 0.000012132 -0.000113334 -0.000006756 9 N : -0.000411464 -0.000315082 0.000018272 10 C : 0.000112121 -0.000558249 -0.000032600 11 O : 0.000439087 -0.000199012 -0.000042912 12 O : 0.000133509 0.000530316 -0.000001405 13 C : -0.000411194 0.000382313 0.000060806 14 C : 0.000439388 0.000282193 -0.000025076 15 H : -0.000094784 -0.000055936 0.000004034 16 H : 0.000028758 -0.000112625 -0.000033691 17 H : 0.000016076 -0.000128402 -0.000007267 18 H : 0.000032860 -0.000115750 0.000019858 19 H : -0.000087608 0.000098800 -0.000008676 20 H : -0.000094538 0.000093722 0.000050813 21 H : -0.000079668 0.000077158 0.000004767 22 H : 0.000099773 0.000048479 -0.000034130 23 H : 0.000103977 0.000045816 0.000020663 24 H : 0.000066739 0.000071716 -0.000002563 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 ... 0.0018086563 RMS gradient ... 0.0002131522 MAX gradient ... 0.0006042172 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000030201 0.000005566 0.000045199 2 C : -0.000333417 0.000246251 -0.000005987 3 N : -0.000130243 -0.000130909 0.000010317 4 C : 0.000010846 -0.000247414 -0.000054298 5 C : -0.000004207 0.000093738 -0.000147147 6 C : 0.000141557 -0.000034111 0.000020936 7 N : -0.000049216 0.000134568 0.000115044 8 C : 0.000039514 -0.000324077 -0.000023021 9 N : -0.000033765 0.000102097 0.000030303 10 C : 0.000099499 0.000085184 0.000008078 11 O : 0.000241996 -0.000150968 0.000001445 12 O : 0.000053443 0.000137359 0.000046951 13 C : 0.000035383 -0.000051656 -0.000018093 14 C : 0.000033229 -0.000084367 0.000065092 15 H : -0.000018953 0.000138174 0.000004638 16 H : 0.000011404 -0.000018988 0.000024669 17 H : -0.000037092 0.000020816 0.000012341 18 H : -0.000003387 -0.000036546 -0.000028864 19 H : -0.000010975 0.000006940 -0.000002445 20 H : -0.000006471 0.000003555 0.000000617 21 H : 0.000001662 0.000019032 -0.000004750 22 H : 0.000017743 0.000044846 -0.000021969 23 H : -0.000014733 0.000018197 -0.000037902 24 H : -0.000013616 0.000022716 -0.000041153 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002563897 0.0001873388 -0.0004329523 Norm of the Cartesian gradient ... 0.0008065404 RMS gradient ... 0.0000950517 MAX gradient ... 0.0003334166 ------- TIMINGS ------- Total SCF gradient time .... 12.949 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.474 sec ( 3.7%) RI-J Coulomb gradient .... 3.029 sec ( 23.4%) XC gradient .... 9.418 sec ( 72.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 Number of internal coordinates .... 119 Current Energy .... -679.143396418 Eh Current gradient norm .... 0.000806540 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 .... 0.999970156 Lowest eigenvalues of augmented Hessian: -0.000001120 0.000641668 0.001324725 0.006187989 0.013061279 Length of the computed step .... 0.007725981 The final length of the internal step .... 0.007725981 Converting the step to Cartesian space: Initial RMS(Int)= 0.0007082395 Transforming coordinates: Iter 0: RMS(Cart)= 0.0009641097 RMS(Int)= 0.5759587334 done Storing new coordinates .... done The predicted energy change is .... -0.000000560 Previously predicted energy change .... -0.000003688 Actually observed energy change .... -0.000004435 Ratio of predicted to observed change .... 1.202513910 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000044348 0.0000050000 YES RMS gradient 0.0000457540 0.0001000000 YES MAX gradient 0.0002816248 0.0003000000 YES RMS step 0.0007082395 0.0020000000 YES MAX step 0.0027990245 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.06 Max(Dihed) 0.16 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4138 -0.000061 0.0001 1.4139 2. B(N 2,C 1) 1.4000 -0.000001 -0.0000 1.4000 3. B(C 3,N 0) 1.4256 -0.000102 0.0000 1.4257 4. B(C 4,C 3) 1.4387 -0.000029 0.0000 1.4387 5. B(C 5,C 4) 1.3955 0.000059 -0.0001 1.3954 6. B(C 5,N 2) 1.3768 -0.000056 0.0001 1.3769 7. B(N 6,C 4) 1.3877 0.000023 0.0000 1.3878 8. B(C 7,N 6) 1.3662 0.000079 -0.0001 1.3661 9. B(N 8,C 7) 1.3349 -0.000072 0.0001 1.3350 10. B(N 8,C 5) 1.3607 0.000028 0.0000 1.3607 11. B(C 9,N 2) 1.4565 -0.000046 0.0000 1.4565 12. B(O 10,C 1) 1.2261 0.000282 -0.0001 1.2259 13. B(O 11,C 3) 1.2332 0.000137 -0.0001 1.2332 14. B(C 12,N 6) 1.4530 -0.000038 0.0000 1.4530 15. B(C 13,N 0) 1.4598 0.000023 -0.0000 1.4598 16. B(H 14,C 7) 1.0983 0.000005 -0.0000 1.0983 17. B(H 15,C 9) 1.1076 -0.000007 0.0000 1.1076 18. B(H 16,C 9) 1.1043 0.000023 -0.0000 1.1043 19. B(H 17,C 9) 1.1078 -0.000013 0.0000 1.1078 20. B(H 18,C 12) 1.1053 -0.000001 0.0000 1.1053 21. B(H 19,C 12) 1.1086 -0.000000 -0.0000 1.1086 22. B(H 20,C 12) 1.1058 -0.000000 0.0000 1.1058 23. B(H 21,C 13) 1.1076 0.000014 -0.0000 1.1076 24. B(H 22,C 13) 1.1073 -0.000040 0.0000 1.1073 25. B(H 23,C 13) 1.1039 0.000026 -0.0000 1.1038 26. A(C 3,N 0,C 13) 117.63 -0.000040 0.00 117.64 27. A(C 1,N 0,C 13) 115.01 0.000059 -0.01 115.00 28. A(C 1,N 0,C 3) 127.36 -0.000019 0.01 127.37 29. A(N 0,C 1,N 2) 116.83 0.000061 -0.01 116.81 30. A(N 0,C 1,O 10) 121.65 0.000007 -0.01 121.64 31. A(N 2,C 1,O 10) 121.52 -0.000068 0.02 121.54 32. A(C 1,N 2,C 9) 118.25 -0.000038 0.01 118.25 33. A(C 1,N 2,C 5) 119.94 -0.000055 0.01 119.95 34. A(C 5,N 2,C 9) 121.81 0.000093 -0.02 121.79 35. A(N 0,C 3,C 4) 110.68 0.000028 -0.01 110.67 36. A(N 0,C 3,O 11) 122.56 -0.000075 0.02 122.57 37. A(C 4,C 3,O 11) 126.76 0.000046 -0.01 126.75 38. A(C 3,C 4,N 6) 131.08 0.000034 -0.01 131.07 39. A(C 3,C 4,C 5) 123.89 -0.000030 0.01 123.90 40. A(C 5,C 4,N 6) 105.02 -0.000004 -0.00 105.02 41. A(N 2,C 5,C 4) 121.29 0.000015 -0.01 121.28 42. A(C 4,C 5,N 8) 111.73 -0.000020 0.00 111.74 43. A(N 2,C 5,N 8) 126.97 0.000005 0.00 126.98 44. A(C 7,N 6,C 12) 127.97 -0.000001 -0.01 127.96 45. A(C 4,N 6,C 12) 126.17 0.000017 0.01 126.18 46. A(C 4,N 6,C 7) 105.81 -0.000015 0.00 105.81 47. A(N 8,C 7,H 14) 125.05 0.000136 -0.06 124.99 48. A(N 6,C 7,H 14) 121.35 -0.000144 0.05 121.40 49. A(N 6,C 7,N 8) 113.60 0.000009 0.00 113.60 50. A(C 5,N 8,C 7) 103.84 0.000030 -0.01 103.83 51. A(H 15,C 9,H 17) 107.81 -0.000043 0.02 107.82 52. A(N 2,C 9,H 17) 110.46 0.000070 -0.01 110.45 53. A(H 15,C 9,H 16) 110.34 0.000015 -0.02 110.32 54. A(N 2,C 9,H 16) 107.67 -0.000063 0.02 107.68 55. A(H 16,C 9,H 17) 110.24 -0.000004 -0.01 110.22 56. A(N 2,C 9,H 15) 110.35 0.000027 0.01 110.36 57. A(H 19,C 12,H 20) 109.38 -0.000011 -0.00 109.37 58. A(H 18,C 12,H 20) 110.14 -0.000018 -0.00 110.14 59. A(N 6,C 12,H 20) 108.99 0.000014 -0.01 108.99 60. A(H 18,C 12,H 19) 107.76 -0.000002 0.00 107.76 61. A(N 6,C 12,H 19) 110.82 0.000002 0.01 110.82 62. A(N 6,C 12,H 18) 109.75 0.000014 0.00 109.75 63. A(H 21,C 13,H 23) 110.54 -0.000048 0.01 110.54 64. A(N 0,C 13,H 23) 107.15 -0.000031 0.00 107.15 65. A(H 21,C 13,H 22) 107.70 -0.000014 -0.01 107.69 66. A(N 0,C 13,H 22) 110.32 0.000028 0.00 110.32 67. A(H 22,C 13,H 23) 110.73 0.000013 -0.00 110.73 68. A(N 0,C 13,H 21) 110.44 0.000053 0.00 110.44 69. D(N 2,C 1,N 0,C 13) -179.75 -0.000011 0.00 -179.75 70. D(O 10,C 1,N 0,C 3) 179.86 0.000011 -0.04 179.83 71. D(O 10,C 1,N 0,C 13) 0.17 0.000009 -0.02 0.15 72. D(N 2,C 1,N 0,C 3) -0.05 -0.000009 -0.02 -0.07 73. D(C 5,N 2,C 1,O 10) 179.74 -0.000018 0.04 179.78 74. D(C 5,N 2,C 1,N 0) -0.34 0.000002 0.02 -0.32 75. D(C 9,N 2,C 1,N 0) 179.76 0.000005 -0.04 179.72 76. D(C 9,N 2,C 1,O 10) -0.16 -0.000015 -0.02 -0.18 77. D(O 11,C 3,N 0,C 13) 0.45 -0.000026 0.04 0.49 78. D(O 11,C 3,N 0,C 1) -179.24 -0.000029 0.06 -179.18 79. D(C 4,C 3,N 0,C 1) 0.65 0.000006 0.05 0.70 80. D(C 4,C 3,N 0,C 13) -179.66 0.000008 0.03 -179.63 81. D(N 6,C 4,C 3,N 0) -179.64 -0.000033 0.10 -179.54 82. D(C 5,C 4,C 3,O 11) 178.96 0.000041 -0.11 178.85 83. D(C 5,C 4,C 3,N 0) -0.92 0.000005 -0.10 -1.02 84. D(N 6,C 4,C 3,O 11) 0.24 0.000003 0.09 0.33 85. D(N 8,C 5,C 4,N 6) -0.06 0.000014 -0.04 -0.09 86. D(N 8,C 5,C 4,C 3) -179.05 -0.000016 0.12 -178.94 87. D(N 2,C 5,C 4,C 3) 0.64 -0.000012 0.11 0.75 88. D(N 8,C 5,N 2,C 9) -0.40 0.000009 -0.01 -0.41 89. D(N 2,C 5,C 4,N 6) 179.63 0.000018 -0.04 179.59 90. D(N 8,C 5,N 2,C 1) 179.71 0.000012 -0.07 179.64 91. D(C 4,C 5,N 2,C 9) 179.96 0.000004 0.00 179.96 92. D(C 4,C 5,N 2,C 1) 0.07 0.000007 -0.07 0.00 93. D(C 12,N 6,C 4,C 5) 177.89 -0.000007 0.01 177.90 94. D(C 12,N 6,C 4,C 3) -3.22 0.000025 -0.16 -3.38 95. D(C 7,N 6,C 4,C 5) 0.16 -0.000018 0.04 0.20 96. D(C 7,N 6,C 4,C 3) 179.05 0.000015 -0.13 178.93 97. D(H 14,C 7,N 6,C 4) 179.96 0.000011 -0.04 179.92 98. D(N 8,C 7,N 6,C 12) -177.89 0.000005 -0.00 -177.90 99. D(N 8,C 7,N 6,C 4) -0.22 0.000016 -0.04 -0.25 100. D(H 14,C 7,N 6,C 12) 2.28 -0.000001 -0.00 2.28 101. D(C 5,N 8,C 7,H 14) 179.99 -0.000002 0.01 180.00 102. D(C 5,N 8,C 7,N 6) 0.18 -0.000007 0.01 0.19 103. D(C 7,N 8,C 5,C 4) -0.07 -0.000005 0.02 -0.05 104. D(C 7,N 8,C 5,N 2) -179.74 -0.000009 0.02 -179.71 105. D(H 17,C 9,N 2,C 1) 60.43 0.000005 -0.04 60.39 106. D(H 16,C 9,N 2,C 5) 0.96 0.000005 -0.12 0.84 107. D(H 16,C 9,N 2,C 1) -179.15 0.000002 -0.05 -179.20 108. D(H 15,C 9,N 2,C 5) 121.44 0.000000 -0.13 121.31 109. D(H 15,C 9,N 2,C 1) -58.67 -0.000003 -0.06 -58.73 110. D(H 20,C 12,N 6,C 4) 166.43 -0.000010 0.04 166.47 111. D(H 19,C 12,N 6,C 7) 104.08 0.000001 -0.01 104.07 112. D(H 19,C 12,N 6,C 4) -73.15 -0.000012 0.03 -73.12 113. D(H 18,C 12,N 6,C 7) -137.03 0.000008 0.00 -137.03 114. D(H 18,C 12,N 6,C 4) 45.74 -0.000005 0.04 45.78 115. D(H 23,C 13,N 0,C 1) -179.69 -0.000025 0.02 -179.67 116. D(H 22,C 13,N 0,C 3) 121.19 -0.000014 0.04 121.23 117. D(H 22,C 13,N 0,C 1) -59.08 -0.000012 0.02 -59.06 118. D(H 21,C 13,N 0,C 3) -119.87 0.000020 0.03 -119.83 119. D(H 21,C 13,N 0,C 1) 59.86 0.000022 0.01 59.87 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.735 %) Internal coordinates : 0.000 s ( 0.864 %) B/P matrices and projection : 0.002 s (35.639 %) Hessian update/contruction : 0.000 s ( 9.942 %) Making the step : 0.001 s (30.063 %) Converting the step to Cartesian: 0.000 s ( 3.155 %) Storing new data : 0.000 s ( 1.124 %) Checking convergence : 0.000 s ( 1.405 %) Final printing : 0.001 s (17.074 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 19 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533694 0.655116 -0.071051 C 1.702756 -0.746988 -0.139393 N 0.541795 -1.526845 -0.076998 C 0.308774 1.373874 0.053624 C -0.806898 0.468047 0.122423 C -0.687636 -0.920489 0.051777 N -2.169234 0.706600 0.236542 C -2.764138 -0.523119 0.231776 N -1.900053 -1.534472 0.118778 C 0.679145 -2.974993 -0.150886 O 2.812335 -1.256406 -0.249935 O 0.262550 2.605642 0.090683 C -2.803085 2.005517 0.385561 C 2.768824 1.429726 -0.145431 H -3.854121 -0.631890 0.312058 H 1.177107 -3.267028 -1.096154 H -0.334166 -3.411021 -0.100588 H 1.298785 -3.348278 0.688178 H -2.366726 2.719109 -0.336982 H -2.636424 2.410856 1.403853 H -3.889012 1.898589 0.206516 H 3.294851 1.228389 -1.099099 H 3.450034 1.147481 0.680650 H 2.489441 2.495283 -0.074600 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.898261 1.237990 -0.134267 1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415 2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505 3 C 6.0000 0 12.011 0.583499 2.596246 0.101335 4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346 5 C 6.0000 0 12.011 -1.299444 -1.739471 0.097844 6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000 7 C 6.0000 0 12.011 -5.223463 -0.988552 0.437993 8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224457 9 C 6.0000 0 12.011 1.283398 -5.621921 -0.285134 10 O 8.0000 0 15.999 5.314544 -2.374264 -0.472309 11 O 8.0000 0 15.999 0.496148 4.923950 0.171365 12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605 13 C 6.0000 0 12.011 5.232320 2.701791 -0.274826 14 H 1.0000 0 1.008 -7.283233 -1.194100 0.589704 15 H 1.0000 0 1.008 2.224410 -6.173789 -2.071431 16 H 1.0000 0 1.008 -0.631482 -6.445895 -0.190084 17 H 1.0000 0 1.008 2.454349 -6.327329 1.300468 18 H 1.0000 0 1.008 -4.472465 5.138372 -0.636804 19 H 1.0000 0 1.008 -4.982119 4.555857 2.652898 20 H 1.0000 0 1.008 -7.349167 3.587813 0.390259 21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996 22 H 1.0000 0 1.008 6.519620 2.168426 1.286242 23 H 1.0000 0 1.008 4.704362 4.715401 -0.140973 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413912714590 0.00000000 0.00000000 N 2 1 0 1.399964870577 116.81367456 0.00000000 C 1 2 3 1.425687063380 127.36550356 359.92817408 C 4 1 2 1.438742642390 110.67222455 0.69903024 C 3 2 1 1.376863289554 119.95558216 359.67916175 N 5 4 1 1.387764128171 131.06748520 180.46127775 C 7 5 4 1.366068099075 105.81190313 178.92555553 N 8 7 5 1.335007510619 113.60171725 359.74748967 C 3 2 1 1.456521799241 118.25458910 179.72048863 O 2 1 3 1.225925096755 121.64461806 179.89870948 O 4 1 2 1.233192105546 122.57470388 180.81972732 C 7 5 4 1.452983248205 126.18197190 356.62288583 C 1 2 3 1.459829091101 114.99606805 180.25213728 H 8 7 5 1.098334969986 121.40389493 179.92438082 H 10 3 2 1.107602121134 110.35520954 301.26861973 H 10 3 2 1.104286882957 107.68230183 180.79839660 H 10 3 2 1.107847402760 110.44644077 60.39447701 H 13 7 5 1.105301800602 109.74807679 45.78076728 H 13 7 5 1.108600419982 110.82317688 286.87970565 H 13 7 5 1.105769906257 108.98738095 166.46939341 H 14 1 2 1.107575026756 110.44131402 59.87410356 H 14 1 2 1.107303074080 110.31880665 300.94052792 H 14 1 2 1.103849325291 107.14544410 180.33301520 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671907807845 0.00000000 0.00000000 N 2 1 0 2.645550202502 116.81367456 0.00000000 C 1 2 3 2.694158102463 127.36550356 359.92817408 C 4 1 2 2.718829571312 110.67222455 0.69903024 C 3 2 1 2.601894541108 119.95558216 359.67916175 N 5 4 1 2.622494140723 131.06748520 180.46127775 C 7 5 4 2.581494587538 105.81190313 178.92555553 N 8 7 5 2.522798581799 113.60171725 359.74748967 C 3 2 1 2.752427308652 118.25458910 179.72048863 O 2 1 3 2.316662693568 121.64461806 179.89870948 O 4 1 2 2.330395349995 122.57470388 180.81972732 C 7 5 4 2.745740416284 126.18197190 356.62288583 C 1 2 3 2.758677184513 114.99606805 180.25213728 H 8 7 5 2.075552296582 121.40389493 179.92438082 H 10 3 2 2.093064674293 110.35520954 301.26861973 H 10 3 2 2.086799782070 107.68230183 180.79839660 H 10 3 2 2.093528189392 110.44644077 60.39447701 H 13 7 5 2.088717698467 109.74807679 45.78076728 H 13 7 5 2.094951185716 110.82317688 286.87970565 H 13 7 5 2.089602289958 108.98738095 166.46939341 H 14 1 2 2.093013473339 110.44131402 59.87410356 H 14 1 2 2.092499557261 110.31880665 300.94052792 H 14 1 2 2.085972917914 107.14544410 180.33301520 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 ------------------------------------------------------------------------------ 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 ... 24 Number of basis functions ... 246 Number of shells ... 114 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 ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 796 # of shells in Aux-J ... 260 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 114 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 6555 Shell pairs after pre-screening ... 5625 Total number of primitive shell pairs ... 24083 Primitive shell pairs kept ... 14137 la=0 lb=0: 1685 shell pairs la=1 lb=0: 2036 shell pairs la=1 lb=1: 649 shell pairs la=2 lb=0: 718 shell pairs la=2 lb=1: 448 shell pairs la=2 lb=2: 89 shell pairs Checking whether 4 symmetric matrices of dimension 246 fit in memory :Max Core in MB = 4096.00 MB in use = 11.01 MB left = 4084.99 MB needed = 0.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406841778594 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.225e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.010 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-11 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 ... 116136 Total number of batches ... 1827 Average number of points per batch ... 63 Average number of grid points per atom ... 4839 Grids setup in 1.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 796 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 102 Basis Dimension Dim .... 246 Nuclear Repulsion ENuc .... 924.4068417786 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) .... 1.000e-05 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 .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.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 ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 18.0 MB ------------------------------------------------------------------------------------------- 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 -679.1140126352963762 0.00e+00 3.36e-05 1.09e-03 4.63e-05 2.0 *** Restarting incremental Fock matrix formation *** 2 -679.1140157376000843 -3.10e-06 1.17e-05 2.76e-04 4.24e-05 2.1 3 -679.1140158519622219 -1.14e-07 9.73e-06 2.51e-04 6.51e-05 1.5 4 -679.1140157862698743 6.57e-08 8.19e-06 1.91e-04 6.45e-05 1.4 5 -679.1140159903220592 -2.04e-07 2.78e-06 7.81e-05 1.71e-05 1.4 6 -679.1140159669910190 2.33e-08 2.09e-06 5.87e-05 4.01e-05 1.5 7 -679.1140159980996032 -3.11e-08 9.57e-07 3.66e-05 4.56e-06 1.3 8 -679.1140159991480232 -1.05e-09 5.60e-07 2.38e-05 1.29e-05 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.11401599758665 Eh -18479.63186 eV Components: Nuclear Repulsion : 924.40684177859407 Eh 25154.38899 eV Electronic Energy : -1603.52085777618072 Eh -43634.02085 eV One Electron Energy: -2758.58255637142884 Eh -75064.84758 eV Two Electron Energy: 1155.06169859524812 Eh 31430.82673 eV Virial components: Potential Energy : -1351.64202251963843 Eh -36780.04929 eV Kinetic Energy : 672.52800652205167 Eh 18300.41743 eV Virial Ratio : 2.00979291481048 DFT components: N(Alpha) : 51.000070355349 electrons N(Beta) : 51.000070355349 electrons N(Total) : 102.000140710698 electrons E(X) : -87.622539581299 Eh E(C) : -3.472319262159 Eh E(XC) : -91.094858843458 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.0484e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3839e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5991e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 7.1056e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2939e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6350e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.734633 -509.7953 1 2.0000 -18.729398 -509.6528 2 2.0000 -14.081292 -383.1714 3 2.0000 -14.058211 -382.5434 4 2.0000 -14.049750 -382.3131 5 2.0000 -13.998644 -380.9225 6 2.0000 -10.022074 -272.7145 7 2.0000 -10.004461 -272.2352 8 2.0000 -9.972811 -271.3740 9 2.0000 -9.971711 -271.3440 10 2.0000 -9.958929 -270.9962 11 2.0000 -9.937470 -270.4123 12 2.0000 -9.936603 -270.3887 13 2.0000 -9.925246 -270.0797 14 2.0000 -0.970974 -26.4215 15 2.0000 -0.950781 -25.8721 16 2.0000 -0.935519 -25.4568 17 2.0000 -0.879239 -23.9253 18 2.0000 -0.843855 -22.9625 19 2.0000 -0.820047 -22.3146 20 2.0000 -0.715471 -19.4690 21 2.0000 -0.666263 -18.1299 22 2.0000 -0.657434 -17.8897 23 2.0000 -0.636574 -17.3221 24 2.0000 -0.591356 -16.0916 25 2.0000 -0.574561 -15.6346 26 2.0000 -0.538886 -14.6638 27 2.0000 -0.523700 -14.2506 28 2.0000 -0.480131 -13.0650 29 2.0000 -0.457239 -12.4421 30 2.0000 -0.454379 -12.3643 31 2.0000 -0.429693 -11.6925 32 2.0000 -0.427554 -11.6343 33 2.0000 -0.404590 -11.0095 34 2.0000 -0.401787 -10.9332 35 2.0000 -0.401383 -10.9222 36 2.0000 -0.381200 -10.3730 37 2.0000 -0.374509 -10.1909 38 2.0000 -0.372880 -10.1466 39 2.0000 -0.368532 -10.0283 40 2.0000 -0.350528 -9.5384 41 2.0000 -0.344204 -9.3663 42 2.0000 -0.339289 -9.2325 43 2.0000 -0.338957 -9.2235 44 2.0000 -0.286678 -7.8009 45 2.0000 -0.256206 -6.9717 46 2.0000 -0.250965 -6.8291 47 2.0000 -0.238632 -6.4935 48 2.0000 -0.230303 -6.2669 49 2.0000 -0.214024 -5.8239 50 2.0000 -0.194059 -5.2806 51 0.0000 -0.063895 -1.7387 52 0.0000 -0.014853 -0.4042 53 0.0000 -0.004849 -0.1319 54 0.0000 0.033154 0.9022 55 0.0000 0.051767 1.4087 56 0.0000 0.060074 1.6347 57 0.0000 0.072423 1.9707 58 0.0000 0.075623 2.0578 59 0.0000 0.082005 2.2315 60 0.0000 0.090679 2.4675 61 0.0000 0.099669 2.7121 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.327743 1 C : 0.220050 2 N : -0.244353 3 C : 0.171362 4 C : -0.037405 5 C : 0.061197 6 N : -0.198649 7 C : 0.121075 8 N : -0.138859 9 C : 0.093633 10 O : -0.227859 11 O : -0.203155 12 C : 0.081961 13 C : 0.092987 14 H : 0.029088 15 H : 0.052801 16 H : 0.058760 17 H : 0.052649 18 H : 0.074904 19 H : 0.065184 20 H : 0.045497 21 H : 0.049236 22 H : 0.049403 23 H : 0.058240 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.477717 s : 3.477717 pz : 1.571934 p : 3.826208 px : 1.159796 py : 1.094478 dz2 : 0.002415 d : 0.023818 dxz : 0.003914 dyz : 0.003347 dx2y2 : 0.008013 dxy : 0.006130 1 C s : 2.984441 s : 2.984441 pz : 0.924959 p : 2.670729 px : 0.870681 py : 0.875089 dz2 : 0.007119 d : 0.124781 dxz : 0.024480 dyz : 0.014898 dx2y2 : 0.040883 dxy : 0.037401 2 N s : 3.412845 s : 3.412845 pz : 1.573508 p : 3.805195 px : 1.089600 py : 1.142087 dz2 : 0.002441 d : 0.026313 dxz : 0.004437 dyz : 0.004309 dx2y2 : 0.006126 dxy : 0.008999 3 C s : 2.981442 s : 2.981442 pz : 0.906627 p : 2.738251 px : 0.951334 py : 0.880290 dz2 : 0.005927 d : 0.108945 dxz : 0.009100 dyz : 0.025039 dx2y2 : 0.021563 dxy : 0.047316 4 C s : 3.092392 s : 3.092392 pz : 1.163569 p : 2.896278 px : 0.847929 py : 0.884780 dz2 : 0.004611 d : 0.048734 dxz : 0.010110 dyz : 0.005803 dx2y2 : 0.016340 dxy : 0.011870 5 C s : 3.021505 s : 3.021505 pz : 1.020319 p : 2.840859 px : 0.838175 py : 0.982364 dz2 : 0.005362 d : 0.076438 dxz : 0.016831 dyz : 0.009814 dx2y2 : 0.023943 dxy : 0.020489 6 N s : 3.417570 s : 3.417570 pz : 1.489117 p : 3.749957 px : 1.148059 py : 1.112781 dz2 : 0.002445 d : 0.031122 dxz : 0.006069 dyz : 0.005408 dx2y2 : 0.008972 dxy : 0.008228 7 C s : 3.107612 s : 3.107612 pz : 1.018163 p : 2.704193 px : 0.870210 py : 0.815821 dz2 : 0.004589 d : 0.067120 dxz : 0.005378 dyz : 0.014438 dx2y2 : 0.024924 dxy : 0.017792 8 N s : 3.529923 s : 3.529923 pz : 1.211537 p : 3.579933 px : 0.980449 py : 1.387947 dz2 : 0.003211 d : 0.029003 dxz : 0.004137 dyz : 0.005483 dx2y2 : 0.005720 dxy : 0.010453 9 C s : 3.004186 s : 3.004186 pz : 1.048929 p : 2.867226 px : 1.031776 py : 0.786521 dz2 : 0.006169 d : 0.034955 dxz : 0.004697 dyz : 0.008338 dx2y2 : 0.010602 dxy : 0.005148 10 O s : 3.751225 s : 3.751225 pz : 1.447025 p : 4.459398 px : 1.368578 py : 1.643795 dz2 : 0.001992 d : 0.017236 dxz : 0.004477 dyz : 0.000988 dx2y2 : 0.004712 dxy : 0.005067 11 O s : 3.729933 s : 3.729933 pz : 1.438405 p : 4.456640 px : 1.714289 py : 1.303947 dz2 : 0.001888 d : 0.016583 dxz : 0.000040 dyz : 0.005117 dx2y2 : 0.005789 dxy : 0.003748 12 C s : 3.008037 s : 3.008037 pz : 1.061160 p : 2.875260 px : 0.974100 py : 0.840000 dz2 : 0.006802 d : 0.034742 dxz : 0.002518 dyz : 0.009467 dx2y2 : 0.008447 dxy : 0.007507 13 C s : 3.002901 s : 3.002901 pz : 1.044854 p : 2.869501 px : 0.843799 py : 0.980848 dz2 : 0.006118 d : 0.034611 dxz : 0.010193 dyz : 0.002487 dx2y2 : 0.006674 dxy : 0.009139 14 H s : 0.949148 s : 0.949148 pz : 0.005298 p : 0.021765 px : 0.014562 py : 0.001904 15 H s : 0.924887 s : 0.924887 pz : 0.011607 p : 0.022313 px : 0.007304 py : 0.003402 16 H s : 0.918158 s : 0.918158 pz : 0.005220 p : 0.023082 px : 0.013590 py : 0.004272 17 H s : 0.925052 s : 0.925052 pz : 0.010205 p : 0.022299 px : 0.008248 py : 0.003847 18 H s : 0.902195 s : 0.902195 pz : 0.008929 p : 0.022901 px : 0.006545 py : 0.007426 19 H s : 0.912530 s : 0.912530 pz : 0.012727 p : 0.022287 px : 0.004947 py : 0.004612 20 H s : 0.932240 s : 0.932240 pz : 0.005634 p : 0.022263 px : 0.013362 py : 0.003268 21 H s : 0.928400 s : 0.928400 pz : 0.011638 p : 0.022364 px : 0.005700 py : 0.005026 22 H s : 0.928228 s : 0.928228 pz : 0.010016 p : 0.022369 px : 0.007083 py : 0.005270 23 H s : 0.917904 s : 0.917904 pz : 0.005142 p : 0.023856 px : 0.005155 py : 0.013559 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.031209 1 C : 0.067363 2 N : -0.000801 3 C : 0.039615 4 C : -0.100592 5 C : 0.007918 6 N : 0.069651 7 C : 0.029230 8 N : -0.126818 9 C : 0.026294 10 O : -0.196829 11 O : -0.198020 12 C : 0.025662 13 C : 0.018983 14 H : 0.026501 15 H : 0.036944 16 H : 0.039038 17 H : 0.036761 18 H : 0.046445 19 H : 0.042650 20 H : 0.037074 21 H : 0.034768 22 H : 0.034810 23 H : 0.034565 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.105757 s : 3.105757 pz : 1.513872 p : 3.865559 px : 1.182221 py : 1.169467 dz2 : 0.005671 d : 0.059893 dxz : 0.006611 dyz : 0.006467 dx2y2 : 0.021891 dxy : 0.019254 1 C s : 2.811500 s : 2.811500 pz : 0.923689 p : 2.834563 px : 0.977855 py : 0.933019 dz2 : 0.016125 d : 0.286573 dxz : 0.047717 dyz : 0.029977 dx2y2 : 0.100026 dxy : 0.092728 2 N s : 3.069738 s : 3.069738 pz : 1.519206 p : 3.865267 px : 1.170349 py : 1.175712 dz2 : 0.005249 d : 0.065796 dxz : 0.008745 dyz : 0.007320 dx2y2 : 0.019224 dxy : 0.025257 3 C s : 2.832484 s : 2.832484 pz : 0.899718 p : 2.870336 px : 0.964015 py : 1.006603 dz2 : 0.014584 d : 0.257565 dxz : 0.018681 dyz : 0.048935 dx2y2 : 0.056622 dxy : 0.118743 4 C s : 2.842613 s : 2.842613 pz : 1.141747 p : 3.127966 px : 0.944087 py : 1.042132 dz2 : 0.011276 d : 0.130014 dxz : 0.020762 dyz : 0.012194 dx2y2 : 0.051483 dxy : 0.034299 5 C s : 2.821148 s : 2.821148 pz : 1.006833 p : 2.987414 px : 0.950297 py : 1.030284 dz2 : 0.012214 d : 0.183520 dxz : 0.032771 dyz : 0.020936 dx2y2 : 0.063516 dxy : 0.054082 6 N s : 3.064349 s : 3.064349 pz : 1.432813 p : 3.792263 px : 1.184227 py : 1.175222 dz2 : 0.004849 d : 0.073737 dxz : 0.012110 dyz : 0.009256 dx2y2 : 0.024862 dxy : 0.022661 7 C s : 2.860594 s : 2.860594 pz : 1.012226 p : 2.954308 px : 1.014490 py : 0.927592 dz2 : 0.010268 d : 0.155869 dxz : 0.008032 dyz : 0.029985 dx2y2 : 0.059271 dxy : 0.048313 8 N s : 3.246507 s : 3.246507 pz : 1.211970 p : 3.820055 px : 1.121946 py : 1.486138 dz2 : 0.006627 d : 0.060256 dxz : 0.009074 dyz : 0.006480 dx2y2 : 0.012108 dxy : 0.025967 9 C s : 2.842552 s : 2.842552 pz : 1.090089 p : 3.041325 px : 1.089293 py : 0.861943 dz2 : 0.016023 d : 0.089829 dxz : 0.013421 dyz : 0.020442 dx2y2 : 0.027218 dxy : 0.012724 10 O s : 3.556310 s : 3.556310 pz : 1.449929 p : 4.610246 px : 1.483224 py : 1.677093 dz2 : 0.004284 d : 0.030272 dxz : 0.006154 dyz : 0.001338 dx2y2 : 0.008650 dxy : 0.009847 11 O s : 3.557960 s : 3.557960 pz : 1.444091 p : 4.610736 px : 1.733824 py : 1.432821 dz2 : 0.004152 d : 0.029324 dxz : 0.000046 dyz : 0.006743 dx2y2 : 0.012531 dxy : 0.005852 12 C s : 2.843196 s : 2.843196 pz : 1.094718 p : 3.041782 px : 1.036957 py : 0.910106 dz2 : 0.018073 d : 0.089361 dxz : 0.005539 dyz : 0.024765 dx2y2 : 0.022600 dxy : 0.018385 13 C s : 2.843741 s : 2.843741 pz : 1.087940 p : 3.047896 px : 0.923243 py : 1.036712 dz2 : 0.016058 d : 0.089380 dxz : 0.028107 dyz : 0.004945 dx2y2 : 0.017264 dxy : 0.023006 14 H s : 0.904690 s : 0.904690 pz : 0.016034 p : 0.068810 px : 0.044810 py : 0.007967 15 H s : 0.898336 s : 0.898336 pz : 0.034467 p : 0.064720 px : 0.019066 py : 0.011187 16 H s : 0.893149 s : 0.893149 pz : 0.012718 p : 0.067813 px : 0.041222 py : 0.013873 17 H s : 0.898630 s : 0.898630 pz : 0.029564 p : 0.064608 px : 0.022445 py : 0.012599 18 H s : 0.886918 s : 0.886918 pz : 0.025789 p : 0.066637 px : 0.017284 py : 0.023564 19 H s : 0.893112 s : 0.893112 pz : 0.038164 p : 0.064239 px : 0.011918 py : 0.014156 20 H s : 0.898860 s : 0.898860 pz : 0.013694 p : 0.064067 px : 0.040723 py : 0.009649 21 H s : 0.900403 s : 0.900403 pz : 0.034509 p : 0.064829 px : 0.016962 py : 0.013358 22 H s : 0.900252 s : 0.900252 pz : 0.028836 p : 0.064938 px : 0.021734 py : 0.014369 23 H s : 0.893840 s : 0.893840 pz : 0.012796 p : 0.071595 px : 0.015772 py : 0.043027 ***************************** * 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 N 7.3277 7.0000 -0.3277 3.2103 3.2103 -0.0000 1 C 5.7800 6.0000 0.2200 4.2608 4.2608 0.0000 2 N 7.2444 7.0000 -0.2444 3.3136 3.3136 0.0000 3 C 5.8286 6.0000 0.1714 4.1989 4.1989 0.0000 4 C 6.0374 6.0000 -0.0374 3.7192 3.7192 -0.0000 5 C 5.9388 6.0000 0.0612 4.0610 4.0610 0.0000 6 N 7.1986 7.0000 -0.1986 3.5277 3.5277 -0.0000 7 C 5.8789 6.0000 0.1211 3.9560 3.9560 -0.0000 8 N 7.1389 7.0000 -0.1389 3.1513 3.1513 -0.0000 9 C 5.9064 6.0000 0.0936 3.9131 3.9131 -0.0000 10 O 8.2279 8.0000 -0.2279 2.2971 2.2971 0.0000 11 O 8.2032 8.0000 -0.2032 2.3558 2.3558 -0.0000 12 C 5.9180 6.0000 0.0820 3.9013 3.9013 -0.0000 13 C 5.9070 6.0000 0.0930 3.9108 3.9108 -0.0000 14 H 0.9709 1.0000 0.0291 1.0005 1.0005 -0.0000 15 H 0.9472 1.0000 0.0528 0.9965 0.9965 -0.0000 16 H 0.9412 1.0000 0.0588 1.0245 1.0245 -0.0000 17 H 0.9474 1.0000 0.0526 0.9957 0.9957 -0.0000 18 H 0.9251 1.0000 0.0749 1.0122 1.0122 0.0000 19 H 0.9348 1.0000 0.0652 0.9900 0.9900 0.0000 20 H 0.9545 1.0000 0.0455 0.9932 0.9932 0.0000 21 H 0.9508 1.0000 0.0492 0.9975 0.9975 0.0000 22 H 0.9506 1.0000 0.0494 0.9980 0.9980 0.0000 23 H 0.9418 1.0000 0.0582 1.0337 1.0337 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0456 B( 0-N , 3-C ) : 1.0087 B( 0-N , 13-C ) : 0.9636 B( 1-C , 2-N ) : 1.0648 B( 1-C , 10-O ) : 2.0155 B( 2-N , 5-C ) : 1.1177 B( 2-N , 9-C ) : 0.9628 B( 3-C , 4-C ) : 1.0402 B( 3-C , 11-O ) : 2.0583 B( 4-C , 5-C ) : 1.3211 B( 4-C , 6-N ) : 1.1517 B( 5-C , 8-N ) : 1.4311 B( 6-N , 7-C ) : 1.2571 B( 6-N , 12-C ) : 0.9676 B( 7-C , 8-N ) : 1.5224 B( 7-C , 14-H ) : 0.9664 B( 9-C , 15-H ) : 0.9651 B( 9-C , 16-H ) : 0.9510 B( 9-C , 17-H ) : 0.9656 B( 12-C , 18-H ) : 0.9583 B( 12-C , 19-H ) : 0.9641 B( 12-C , 20-H ) : 0.9621 B( 13-C , 21-H ) : 0.9665 B( 13-C , 22-H ) : 0.9660 B( 13-C , 23-H ) : 0.9407 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 14 sec Total time .... 14.015 sec Sum of individual times .... 12.701 sec ( 90.6%) SCF preparation .... 0.084 sec ( 0.6%) Fock matrix formation .... 12.486 sec ( 89.1%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 5.521 sec ( 44.2% of F) XC integration .... 8.185 sec ( 65.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 3.238 sec ( 39.6% of XC) Density eval. .... 2.022 sec ( 24.7% of XC) XC-Functional eval. .... 0.476 sec ( 5.8% of XC) XC-Potential eval. .... 2.181 sec ( 26.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.007 sec ( 0.1%) Total Energy calculation .... 0.002 sec ( 0.0%) Population analysis .... 0.038 sec ( 0.3%) Orbital Transformation .... 0.010 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.012 sec ( 0.1%) SOSCF solution .... 0.063 sec ( 0.4%) Finished LeanSCF after 14.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 28.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.029381134 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.143397131088 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 24 Number of basis functions ... 246 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 ... 0.006248 0.003617 0.057042 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 ... NO IR spectrum ... NO 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 : -679.1140159975866482 Eh Basis : AO X Y Z Electronic contribution: -0.122244797 -0.973358747 -0.112981496 Nuclear contribution : -1.282210246 1.157276933 0.261776739 ----------------------------------------- Total Dipole Moment : -1.404455043 0.183918186 0.148795243 ----------------------------------------- Magnitude (a.u.) : 1.424240110 Magnitude (Debye) : 3.620130663 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.035081 0.023329 0.014126 Rotational constants in MHz : 1051.714408 699.391721 423.487742 Dipole components along the rotational axes: x,y,z [a.u.] : 1.401022 -0.255215 0.021514 x,y,z [Debye]: 3.561114 -0.648706 0.054685 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 16.8 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 orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. 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. 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 3. 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 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 618.274 sec (= 10.305 min) Startup calculation ... 28.920 sec (= 0.482 min) 4.7 % SCF iterations ... 359.920 sec (= 5.999 min) 58.2 % Property calculations ... 0.332 sec (= 0.006 min) 0.1 % SCF Gradient evaluation ... 228.758 sec (= 3.813 min) 37.0 % Geometry relaxation ... 0.343 sec (= 0.006 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 10 minutes 21 seconds 44 msec