***************** * 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: Mon Apr 20 10:24:37 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 7032 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine *********************************** *************************************** 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 .... 54 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 .... 91 ----------------------------------------------------------------- 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(H 12,C 9) 1.0993 0.347999 15. B(H 13,N 0) 1.0300 0.402056 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,N 6) 1.0300 0.402056 20. A(C 1,N 0,H 13) 119.0679 0.336425 21. A(C 3,N 0,H 13) 119.0679 0.337197 22. A(C 1,N 0,C 3) 121.8642 0.385312 23. A(N 0,C 1,N 2) 120.0932 0.385109 24. A(N 0,C 1,O 10) 120.0642 0.444312 25. A(N 2,C 1,O 10) 119.6768 0.445176 26. A(C 1,N 2,C 9) 119.2941 0.377530 27. A(C 5,N 2,C 9) 119.4465 0.384585 28. A(C 1,N 2,C 5) 115.4596 0.393086 29. A(C 4,C 3,O 11) 126.1818 0.454552 30. A(N 0,C 3,O 11) 119.9556 0.445830 31. A(N 0,C 3,C 4) 113.8560 0.393502 32. A(C 3,C 4,N 6) 131.2808 0.401301 33. A(C 3,C 4,C 5) 123.2739 0.414901 34. A(C 5,C 4,N 6) 105.4453 0.415273 35. A(N 2,C 5,C 4) 122.5591 0.414679 36. A(C 4,C 5,N 8) 109.5687 0.420764 37. A(N 2,C 5,N 8) 127.7964 0.406341 38. A(C 4,N 6,H 17) 109.8044 0.343554 39. A(C 7,N 6,H 17) 109.8044 0.348546 40. A(C 4,N 6,C 7) 108.1341 0.407790 41. A(N 6,C 7,N 8) 109.4483 0.422048 42. A(N 8,C 7,H 14) 124.0932 0.350487 43. A(N 6,C 7,H 14) 126.4579 0.344201 44. A(C 5,N 8,C 7) 107.4023 0.421139 45. A(H 15,C 9,H 16) 108.4702 0.288087 46. A(H 12,C 9,H 16) 108.6322 0.287968 47. A(N 2,C 9,H 16) 109.7403 0.325363 48. A(H 12,C 9,H 15) 108.3496 0.287859 49. A(N 2,C 9,H 15) 109.4054 0.325233 50. A(N 2,C 9,H 12) 112.1626 0.325092 51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 52. D(N 2,C 1,N 0,H 13) -160.8930 0.016390 53. D(O 10,C 1,N 0,H 13) 14.4119 0.016390 54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 55. D(C 9,N 2,C 1,N 0) -172.5657 0.016749 56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 58. D(C 9,N 2,C 1,O 10) 12.1112 0.016749 59. D(O 11,C 3,N 0,H 13) -8.4515 0.016852 60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 62. D(C 4,C 3,N 0,H 13) 170.6694 0.016852 63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 70. D(N 8,C 5,N 2,C 9) -18.4552 0.020844 71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 73. D(C 4,C 5,N 2,C 9) 165.0503 0.020844 74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 75. D(H 17,N 6,C 4,C 5) 120.1679 0.021195 76. D(H 17,N 6,C 4,C 3) -59.7485 0.021195 77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 79. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 80. D(N 8,C 7,N 6,H 17) -120.1115 0.025377 81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 82. D(H 14,C 7,N 6,H 17) 60.1716 0.025377 83. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 87. D(H 16,C 9,N 2,C 1) -169.5226 0.014120 88. D(H 15,C 9,N 2,C 5) 157.3997 0.014120 89. D(H 15,C 9,N 2,C 1) -50.6232 0.014120 90. D(H 12,C 9,N 2,C 5) -82.3426 0.014120 91. D(H 12,C 9,N 2,C 1) 69.6344 0.014120 ----------------------------------------------------------------- Number of atoms .... 18 Number of degrees of freedom .... 91 ************************************************************* * 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 H 0.856700 -3.299000 0.878800 H 2.413454 1.275435 -0.426803 H -3.927100 -0.678700 0.376200 H 1.482300 -3.404600 -0.786500 H -0.270800 -3.520400 -0.486800 H -2.335267 1.157170 1.189052 ---------------------------- 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 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 13 H 1.0000 0 1.008 4.560766 2.410223 -0.806542 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 -4.413015 2.186733 2.246983 -------------------------------- 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 H 10 3 2 1.099304443728 112.16255185 69.63441972 H 1 2 3 1.029999971397 119.06790976 199.10701699 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 7 5 4 1.029999971416 109.80444863 300.25151074 --------------------------- 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 H 10 3 2 2.077384336448 112.16255185 69.63441972 H 1 2 3 1.946417863886 119.06790976 199.10701699 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 7 5 4 1.946417863922 109.80444863 300.25151074 --------------------- 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 12H basis set group => 4 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H 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 12H basis set group => 4 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3663 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9558 la=0 lb=0: 1040 shell pairs la=1 lb=0: 1306 shell pairs la=1 lb=1: 429 shell pairs la=2 lb=0: 495 shell pairs la=2 lb=1: 324 shell pairs la=2 lb=2: 69 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.09 MB left = 4087.91 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 691.002122845909 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.807e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 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 ... 91595 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5089 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.3 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 .... 654 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 198 Nuclear Repulsion ENuc .... 691.0021228459 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 ( 0.2 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 85.998260066 EX = -74.881920953 EC = -2.914757768 EX+EC = -77.796678720 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -600.2995139207120019 0.00e+00 6.12e-03 2.15e-01 2.64e-01 0.700 1.2 Warning: op=0 Small HOMO/LUMO gap ( 0.091) - skipping pre-diagonalization Will do a full diagonalization 2 -600.4695865943607487 -1.70e-01 2.60e-03 7.89e-02 7.14e-02 0.700 1.2 ***Turning on AO-DIIS*** 3 -600.5161755371547088 -4.66e-02 8.41e-04 1.69e-02 2.63e-02 0.700 1.2 4 -600.5477871178844680 -3.16e-02 1.27e-03 2.72e-02 2.08e-02 0.000 1.2 5 -600.6230503186972101 -7.53e-02 4.10e-04 9.13e-03 8.49e-03 0.000 1.2 6 -600.6238750654737260 -8.25e-04 1.63e-04 4.68e-03 3.47e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -600.6239783757149553 -1.03e-04 6.91e-05 1.89e-03 1.45e-03 1.1 *** Restarting incremental Fock matrix formation *** 8 -600.6239993308139447 -2.10e-05 6.11e-05 1.37e-03 1.60e-04 1.3 9 -600.6240021168576959 -2.79e-06 2.91e-05 7.23e-04 2.03e-04 1.0 10 -600.6240016652681106 4.52e-07 2.56e-05 5.82e-04 3.47e-04 1.0 11 -600.6240030669251837 -1.40e-06 1.78e-05 4.98e-04 9.12e-05 1.0 12 -600.6240027795885226 2.87e-07 1.30e-05 3.76e-04 1.19e-04 1.0 13 -600.6240033742116111 -5.95e-07 8.46e-06 2.32e-04 3.79e-05 1.0 14 -600.6240032285742245 1.46e-07 6.14e-06 1.71e-04 1.05e-04 1.0 15 -600.6240034224034616 -1.94e-07 4.63e-06 1.05e-04 1.70e-05 0.9 16 -600.6240033996579086 2.27e-08 2.74e-06 6.13e-05 2.22e-05 0.9 17 -600.6240034388760023 -3.92e-08 1.71e-06 5.80e-05 5.78e-06 0.9 18 -600.6240034376647827 1.21e-09 1.18e-06 4.09e-05 9.42e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.62400344168680 Eh -16343.81004 eV Components: Nuclear Repulsion : 691.00212284590850 Eh 18803.12369 eV Electronic Energy : -1291.62612628759530 Eh -35146.93373 eV One Electron Energy: -2188.43891787412167 Eh -59550.45044 eV Two Electron Energy: 896.81279158652637 Eh 24403.51671 eV Virial components: Potential Energy : -1195.38855331097079 Eh -32528.17624 eV Kinetic Energy : 594.76454986928400 Eh 16184.36620 eV Virial Ratio : 2.00985171959844 DFT components: N(Alpha) : 43.000012011323 electrons N(Beta) : 43.000012011323 electrons N(Total) : 86.000024022646 electrons E(X) : -75.833166183545 Eh E(C) : -2.935011490028 Eh E(XC) : -78.768177673573 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2112e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0893e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1814e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4463e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.4219e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1393e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.740474 -509.9542 1 2.0000 -18.736211 -509.8382 2 2.0000 -14.070163 -382.8686 3 2.0000 -14.069903 -382.8615 4 2.0000 -14.052279 -382.3820 5 2.0000 -14.012526 -381.3002 6 2.0000 -10.038495 -273.1613 7 2.0000 -10.011870 -272.4368 8 2.0000 -9.987880 -271.7840 9 2.0000 -9.985966 -271.7319 10 2.0000 -9.948797 -270.7205 11 2.0000 -9.943808 -270.5848 12 2.0000 -0.969052 -26.3692 13 2.0000 -0.947816 -25.7914 14 2.0000 -0.938763 -25.5450 15 2.0000 -0.873870 -23.7792 16 2.0000 -0.829804 -22.5801 17 2.0000 -0.799420 -21.7533 18 2.0000 -0.708240 -19.2722 19 2.0000 -0.650170 -17.6920 20 2.0000 -0.611885 -16.6502 21 2.0000 -0.579703 -15.7745 22 2.0000 -0.549146 -14.9430 23 2.0000 -0.535100 -14.5608 24 2.0000 -0.511311 -13.9135 25 2.0000 -0.475484 -12.9386 26 2.0000 -0.449983 -12.2447 27 2.0000 -0.440134 -11.9767 28 2.0000 -0.424621 -11.5545 29 2.0000 -0.423019 -11.5109 30 2.0000 -0.388549 -10.5729 31 2.0000 -0.381330 -10.3765 32 2.0000 -0.376694 -10.2504 33 2.0000 -0.366652 -9.9771 34 2.0000 -0.350735 -9.5440 35 2.0000 -0.348640 -9.4870 36 2.0000 -0.303151 -8.2492 37 2.0000 -0.266615 -7.2550 38 2.0000 -0.251983 -6.8568 39 2.0000 -0.248564 -6.7638 40 2.0000 -0.240117 -6.5339 41 2.0000 -0.215486 -5.8637 42 2.0000 -0.208365 -5.6699 43 0.0000 -0.089911 -2.4466 44 0.0000 -0.031282 -0.8512 45 0.0000 -0.027277 -0.7422 46 0.0000 0.021191 0.5766 47 0.0000 0.034848 0.9483 48 0.0000 0.051505 1.4015 49 0.0000 0.055861 1.5201 50 0.0000 0.071892 1.9563 51 0.0000 0.088746 2.4149 52 0.0000 0.096611 2.6289 53 0.0000 0.112296 3.0557 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.177712 1 C : 0.199884 2 N : -0.278559 3 C : 0.140730 4 C : -0.124197 5 C : 0.112164 6 N : -0.077970 7 C : 0.105503 8 N : -0.179693 9 C : 0.098307 10 O : -0.200050 11 O : -0.166049 12 H : 0.049134 13 H : 0.156942 14 H : 0.055505 15 H : 0.057983 16 H : 0.059133 17 H : 0.168945 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.419738 s : 3.419738 pz : 1.590346 p : 3.742956 px : 1.109820 py : 1.042790 dz2 : 0.001973 d : 0.015018 dxz : 0.001634 dyz : 0.002331 dx2y2 : 0.004630 dxy : 0.004450 1 C s : 3.014390 s : 3.014390 pz : 0.911536 p : 2.666761 px : 0.885308 py : 0.869917 dz2 : 0.006705 d : 0.118965 dxz : 0.022458 dyz : 0.014345 dx2y2 : 0.040129 dxy : 0.035328 2 N s : 3.460748 s : 3.460748 pz : 1.578321 p : 3.793139 px : 1.086295 py : 1.128523 dz2 : 0.002535 d : 0.024672 dxz : 0.004010 dyz : 0.004372 dx2y2 : 0.005386 dxy : 0.008369 3 C s : 2.995615 s : 2.995615 pz : 0.894244 p : 2.755241 px : 0.965994 py : 0.895003 dz2 : 0.006646 d : 0.108414 dxz : 0.009495 dyz : 0.023903 dx2y2 : 0.022174 dxy : 0.046195 4 C s : 3.117193 s : 3.117193 pz : 1.171233 p : 2.959175 px : 0.882128 py : 0.905814 dz2 : 0.004558 d : 0.047829 dxz : 0.008537 dyz : 0.005621 dx2y2 : 0.015650 dxy : 0.013463 5 C s : 3.038994 s : 3.038994 pz : 0.989401 p : 2.778588 px : 0.825354 py : 0.963832 dz2 : 0.005779 d : 0.070254 dxz : 0.014455 dyz : 0.009177 dx2y2 : 0.021535 dxy : 0.019308 6 N s : 3.396077 s : 3.396077 pz : 1.261549 p : 3.655451 px : 1.130158 py : 1.263743 dz2 : 0.005275 d : 0.026442 dxz : 0.005271 dyz : 0.004188 dx2y2 : 0.006267 dxy : 0.005442 7 C s : 3.138914 s : 3.138914 pz : 0.999304 p : 2.692809 px : 0.872894 py : 0.820611 dz2 : 0.004490 d : 0.062774 dxz : 0.005184 dyz : 0.011217 dx2y2 : 0.023020 dxy : 0.018862 8 N s : 3.574913 s : 3.574913 pz : 1.172198 p : 3.578539 px : 0.973319 py : 1.433022 dz2 : 0.003187 d : 0.026241 dxz : 0.003555 dyz : 0.004997 dx2y2 : 0.005118 dxy : 0.009384 9 C s : 3.002740 s : 3.002740 pz : 1.042174 p : 2.864871 px : 1.043440 py : 0.779257 dz2 : 0.007109 d : 0.034082 dxz : 0.003860 dyz : 0.008126 dx2y2 : 0.009783 dxy : 0.005203 10 O s : 3.747269 s : 3.747269 pz : 1.421444 p : 4.435464 px : 1.374912 py : 1.639109 dz2 : 0.001957 d : 0.017317 dxz : 0.004500 dyz : 0.000999 dx2y2 : 0.004773 dxy : 0.005088 11 O s : 3.711210 s : 3.711210 pz : 1.398330 p : 4.437586 px : 1.720002 py : 1.319254 dz2 : 0.002002 d : 0.017254 dxz : 0.000075 dyz : 0.005400 dx2y2 : 0.005876 dxy : 0.003900 12 H s : 0.927975 s : 0.927975 pz : 0.013273 p : 0.022891 px : 0.006111 py : 0.003507 13 H s : 0.802101 s : 0.802101 pz : 0.011232 p : 0.040957 px : 0.018448 py : 0.011277 14 H s : 0.922374 s : 0.922374 pz : 0.005106 p : 0.022121 px : 0.014805 py : 0.002210 15 H s : 0.919107 s : 0.919107 pz : 0.008040 p : 0.022910 px : 0.011002 py : 0.003867 16 H s : 0.917669 s : 0.917669 pz : 0.006169 p : 0.023198 px : 0.012278 py : 0.004752 17 H s : 0.784960 s : 0.784960 pz : 0.021537 p : 0.046095 px : 0.009458 py : 0.015100 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.016559 1 C : 0.083979 2 N : -0.029725 3 C : 0.036112 4 C : -0.108228 5 C : 0.022753 6 N : 0.054724 7 C : 0.043914 8 N : -0.129299 9 C : 0.031255 10 O : -0.183830 11 O : -0.178479 12 H : 0.032278 13 H : 0.108477 14 H : 0.036693 15 H : 0.040125 16 H : 0.041036 17 H : 0.114774 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.106663 s : 3.106663 pz : 1.537836 p : 3.866705 px : 1.181255 py : 1.147614 dz2 : 0.004833 d : 0.043192 dxz : 0.003363 dyz : 0.004741 dx2y2 : 0.014981 dxy : 0.015274 1 C s : 2.837663 s : 2.837663 pz : 0.906186 p : 2.811001 px : 0.975861 py : 0.928954 dz2 : 0.014948 d : 0.267357 dxz : 0.043095 dyz : 0.027936 dx2y2 : 0.095305 dxy : 0.086072 2 N s : 3.110919 s : 3.110919 pz : 1.536702 p : 3.859585 px : 1.157793 py : 1.165090 dz2 : 0.005026 d : 0.059222 dxz : 0.007776 dyz : 0.007339 dx2y2 : 0.016179 dxy : 0.022903 3 C s : 2.843935 s : 2.843935 pz : 0.891520 p : 2.865350 px : 0.962497 py : 1.011332 dz2 : 0.015641 d : 0.254603 dxz : 0.019701 dyz : 0.046777 dx2y2 : 0.056953 dxy : 0.115531 4 C s : 2.860402 s : 2.860402 pz : 1.125113 p : 3.124610 px : 0.954395 py : 1.045101 dz2 : 0.011197 d : 0.123217 dxz : 0.015744 dyz : 0.011380 dx2y2 : 0.048676 dxy : 0.036219 5 C s : 2.845991 s : 2.845991 pz : 0.990270 p : 2.964366 px : 0.945261 py : 1.028836 dz2 : 0.012762 d : 0.166890 dxz : 0.027907 dyz : 0.020058 dx2y2 : 0.057049 dxy : 0.049113 6 N s : 3.102750 s : 3.102750 pz : 1.282928 p : 3.781315 px : 1.192574 py : 1.305812 dz2 : 0.011974 d : 0.061212 dxz : 0.010605 dyz : 0.007810 dx2y2 : 0.016782 dxy : 0.014041 7 C s : 2.883427 s : 2.883427 pz : 0.984913 p : 2.931604 px : 1.014103 py : 0.932587 dz2 : 0.009778 d : 0.141055 dxz : 0.008018 dyz : 0.020807 dx2y2 : 0.051679 dxy : 0.050773 8 N s : 3.271267 s : 3.271267 pz : 1.177147 p : 3.803447 px : 1.111362 py : 1.514939 dz2 : 0.006171 d : 0.054585 dxz : 0.007793 dyz : 0.006142 dx2y2 : 0.011114 dxy : 0.023364 9 C s : 2.841056 s : 2.841056 pz : 1.089527 p : 3.040386 px : 1.096478 py : 0.854382 dz2 : 0.019099 d : 0.087303 dxz : 0.010713 dyz : 0.019409 dx2y2 : 0.025008 dxy : 0.013073 10 O s : 3.558061 s : 3.558061 pz : 1.423964 p : 4.595393 px : 1.491266 py : 1.680163 dz2 : 0.004338 d : 0.030376 dxz : 0.005948 dyz : 0.001330 dx2y2 : 0.008790 dxy : 0.009970 11 O s : 3.553422 s : 3.553422 pz : 1.404962 p : 4.594791 px : 1.746067 py : 1.443762 dz2 : 0.004261 d : 0.030266 dxz : 0.000108 dyz : 0.007294 dx2y2 : 0.012643 dxy : 0.005961 12 H s : 0.901835 s : 0.901835 pz : 0.040265 p : 0.065887 px : 0.014168 py : 0.011453 13 H s : 0.772808 s : 0.772808 pz : 0.034803 p : 0.118716 px : 0.052614 py : 0.031298 14 H s : 0.892489 s : 0.892489 pz : 0.015941 p : 0.070818 px : 0.045864 py : 0.009013 15 H s : 0.893141 s : 0.893141 pz : 0.022398 p : 0.066734 px : 0.031532 py : 0.012804 16 H s : 0.891699 s : 0.891699 pz : 0.015610 p : 0.067266 px : 0.036104 py : 0.015552 17 H s : 0.763522 s : 0.763522 pz : 0.061949 p : 0.121704 px : 0.022333 py : 0.037422 ***************************** * 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 7.1777 7.0000 -0.1777 3.1407 3.1407 -0.0000 1 C 5.8001 6.0000 0.1999 4.2897 4.2897 0.0000 2 N 7.2786 7.0000 -0.2786 3.2453 3.2453 -0.0000 3 C 5.8593 6.0000 0.1407 4.3037 4.3037 -0.0000 4 C 6.1242 6.0000 -0.1242 3.7334 3.7334 -0.0000 5 C 5.8878 6.0000 0.1122 4.0112 4.0112 -0.0000 6 N 7.0780 7.0000 -0.0780 3.3976 3.3976 -0.0000 7 C 5.8945 6.0000 0.1055 3.9588 3.9588 -0.0000 8 N 7.1797 7.0000 -0.1797 3.0935 3.0935 0.0000 9 C 5.9017 6.0000 0.0983 3.9142 3.9142 -0.0000 10 O 8.2000 8.0000 -0.2000 2.3236 2.3236 -0.0000 11 O 8.1660 8.0000 -0.1660 2.3933 2.3933 0.0000 12 H 0.9509 1.0000 0.0491 0.9917 0.9917 -0.0000 13 H 0.8431 1.0000 0.1569 1.0117 1.0117 -0.0000 14 H 0.9445 1.0000 0.0555 0.9959 0.9959 0.0000 15 H 0.9420 1.0000 0.0580 1.0065 1.0065 -0.0000 16 H 0.9409 1.0000 0.0591 1.0131 1.0131 -0.0000 17 H 0.8311 1.0000 0.1689 0.9861 0.9861 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0654 B( 0-N , 3-C ) : 1.0266 B( 0-N , 13-H ) : 0.8916 B( 1-C , 2-N ) : 1.0136 B( 1-C , 10-O ) : 2.0829 B( 2-N , 5-C ) : 1.1022 B( 2-N , 9-C ) : 0.9548 B( 3-C , 4-C ) : 1.0034 B( 3-C , 11-O ) : 2.1841 B( 4-C , 5-C ) : 1.3619 B( 4-C , 6-N ) : 1.1553 B( 5-C , 8-N ) : 1.3604 B( 6-N , 7-C ) : 1.2127 B( 6-N , 17-H ) : 0.9025 B( 7-C , 8-N ) : 1.5716 B( 7-C , 14-H ) : 0.9689 B( 9-C , 12-H ) : 0.9709 B( 9-C , 15-H ) : 0.9639 B( 9-C , 16-H ) : 0.9585 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 19 sec Total time .... 19.838 sec Sum of individual times .... 18.902 sec ( 95.3%) SCF preparation .... 0.057 sec ( 0.3%) Fock matrix formation .... 18.669 sec ( 94.1%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 7.158 sec ( 38.3% of F) XC integration .... 12.349 sec ( 66.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 4.670 sec ( 37.8% of XC) Density eval. .... 2.808 sec ( 22.7% of XC) XC-Functional eval. .... 0.768 sec ( 6.2% of XC) XC-Potential eval. .... 3.657 sec ( 29.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.018 sec ( 0.1%) Total Energy calculation .... 0.003 sec ( 0.0%) Population analysis .... 0.006 sec ( 0.0%) Orbital Transformation .... 0.017 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.071 sec ( 0.4%) SOSCF solution .... 0.062 sec ( 0.3%) Finished LeanSCF after 19.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021437302 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.645440744176 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) XC gradient ... done ( 5.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000316677 0.000244729 -0.000035289 2 C : 0.000409206 -0.000055903 -0.000036960 3 N : 0.000202810 -0.000335273 -0.000101925 4 C : 0.000128646 0.000449577 0.000010090 5 C : -0.000225164 0.000205620 0.000025035 6 C : -0.000242625 -0.000091678 -0.000004987 7 N : -0.000411525 0.000104240 0.000023437 8 C : -0.000437587 -0.000006362 0.000061899 9 N : -0.000437820 -0.000161924 0.000004354 10 C : 0.000119313 -0.000518954 -0.000013760 11 O : 0.000429877 -0.000086614 -0.000015716 12 O : 0.000104717 0.000445992 0.000022124 13 H : 0.000034143 -0.000124101 0.000037634 14 H : 0.000149705 0.000104973 -0.000029631 15 H : -0.000091518 -0.000013184 0.000007900 16 H : 0.000030154 -0.000094278 -0.000018268 17 H : 0.000012654 -0.000124152 -0.000018986 18 H : -0.000091663 0.000057290 0.000083048 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 ... 0.0015043964 RMS gradient ... 0.0002047224 MAX gradient ... 0.0005189538 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.046682675 0.039352946 -0.003302684 2 C : -0.020118303 -0.000201510 0.012380330 3 N : 0.018130787 -0.024213774 -0.020488926 4 C : -0.013986902 -0.012920328 0.004072637 5 C : -0.000296762 0.024759043 0.000397754 6 C : 0.011359301 -0.001373147 0.007773149 7 N : -0.003132754 -0.011283924 -0.018864670 8 C : -0.065687184 0.027735917 0.008252665 9 N : 0.009955371 -0.000308884 0.007666532 10 C : -0.004065663 -0.010093897 0.007605681 11 O : 0.003545897 -0.000688618 0.000171397 12 O : 0.002670327 -0.007909155 -0.001181946 13 H : -0.001619034 -0.000458601 -0.006778842 14 H : 0.003670892 0.005731649 -0.006635846 15 H : 0.001325048 -0.003664950 -0.002876908 16 H : -0.004576228 -0.001106753 0.001735903 17 H : 0.006192646 -0.003004066 0.001214024 18 H : 0.009949886 -0.020351946 0.008859751 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000069878 -0.0000198576 0.0000558854 Norm of the Cartesian gradient ... 0.1170787002 RMS gradient ... 0.0159323931 MAX gradient ... 0.0656871843 ------- TIMINGS ------- Total SCF gradient time .... 7.803 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.256 sec ( 3.3%) RI-J Coulomb gradient .... 1.578 sec ( 20.2%) XC gradient .... 5.937 sec ( 76.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.645440744 Eh Current gradient norm .... 0.117078700 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 .... 0.924438063 Lowest eigenvalues of augmented Hessian: -0.030367254 0.014120152 0.016729474 0.016811980 0.016954983 Length of the computed step .... 0.412501651 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013120 iter: 5 x= -0.029822 g= 12.902128 f(x)= 0.206441 iter: 10 x= -0.065735 g= 1.145806 f(x)= 0.000001 The output lambda is .... -0.065735 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0314485451 Transforming coordinates: Iter 0: RMS(Cart)= 0.0584572088 RMS(Int)= 0.0315750972 Iter 5: RMS(Cart)= 0.0000001955 RMS(Int)= 0.0000001611 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0111029157 0.0001000000 NO MAX gradient 0.0318968692 0.0003000000 NO RMS step 0.0314485451 0.0020000000 NO MAX step 0.1056318918 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0267 Max(Angles) 3.74 Max(Dihed) 6.05 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) 1.4456 0.026384 -0.0267 1.4189 2. B(N 2,C 1) 1.4427 0.023029 -0.0233 1.4194 3. B(C 3,N 0) 1.4419 0.016000 -0.0158 1.4260 4. B(C 4,C 3) 1.4528 0.008827 -0.0082 1.4446 5. B(C 5,C 4) 1.4001 0.007226 -0.0053 1.3948 6. B(C 5,N 2) 1.4137 0.025906 -0.0239 1.3898 7. B(N 6,C 4) 1.4115 0.015468 -0.0138 1.3977 8. B(C 7,N 6) 1.3881 -0.004364 0.0033 1.3915 9. B(N 8,C 7) 1.3588 0.029467 -0.0229 1.3360 10. B(N 8,C 5) 1.3914 0.024500 -0.0208 1.3706 11. B(C 9,N 2) 1.4768 0.014629 -0.0164 1.4604 12. B(O 10,C 1) 1.2235 0.003507 -0.0017 1.2218 13. B(O 11,C 3) 1.2221 -0.008070 0.0039 1.2260 14. B(H 12,C 9) 1.0993 -0.006633 0.0085 1.1078 15. B(H 13,N 0) 1.0300 0.007436 -0.0084 1.0216 16. B(H 14,C 7) 1.0944 -0.001096 0.0014 1.0958 17. B(H 15,C 9) 1.0986 -0.004037 0.0052 1.1037 18. B(H 16,C 9) 1.0979 -0.004236 0.0054 1.1033 19. B(H 17,N 6) 1.0300 -0.002635 0.0030 1.0330 20. A(C 1,N 0,H 13) 119.07 0.016109 -2.15 116.92 21. A(C 3,N 0,H 13) 119.07 0.011993 -1.56 117.50 22. A(C 1,N 0,C 3) 121.86 -0.028102 3.72 125.58 23. A(N 0,C 1,N 2) 120.09 0.018378 -2.34 117.75 24. A(N 0,C 1,O 10) 120.06 -0.010231 1.32 121.38 25. A(N 2,C 1,O 10) 119.68 -0.008296 1.11 120.78 26. A(C 1,N 2,C 9) 119.29 0.010238 -1.11 118.18 27. A(C 5,N 2,C 9) 119.45 -0.000479 0.26 119.70 28. A(C 1,N 2,C 5) 115.46 -0.010753 1.48 116.94 29. A(C 4,C 3,O 11) 126.18 -0.007174 0.88 127.06 30. A(N 0,C 3,O 11) 119.96 -0.012802 1.52 121.48 31. A(N 0,C 3,C 4) 113.86 0.019963 -2.39 111.46 32. A(C 3,C 4,N 6) 131.28 0.006716 -0.79 130.49 33. A(C 3,C 4,C 5) 123.27 -0.000740 0.07 123.34 34. A(C 5,C 4,N 6) 105.45 -0.005979 0.72 106.17 35. A(N 2,C 5,C 4) 122.56 0.000699 -0.11 122.45 36. A(C 4,C 5,N 8) 109.57 -0.012637 1.50 111.07 37. A(N 2,C 5,N 8) 127.80 0.011983 -1.39 126.41 38. A(C 4,N 6,H 17) 109.80 -0.013791 2.74 112.54 39. A(C 7,N 6,H 17) 109.80 -0.014661 2.89 112.69 40. A(C 4,N 6,C 7) 108.13 0.029744 -3.29 104.84 41. A(N 6,C 7,N 8) 109.45 -0.031897 3.74 113.18 42. A(N 8,C 7,H 14) 124.09 0.011734 -1.27 122.82 43. A(N 6,C 7,H 14) 126.46 0.020184 -2.47 123.98 44. A(C 5,N 8,C 7) 107.40 0.020789 -2.68 104.72 45. A(H 15,C 9,H 16) 108.47 -0.005964 0.98 109.45 46. A(H 12,C 9,H 16) 108.63 -0.002752 0.37 109.00 47. A(N 2,C 9,H 16) 109.74 0.006736 -1.02 108.72 48. A(H 12,C 9,H 15) 108.35 -0.001709 0.26 108.61 49. A(N 2,C 9,H 15) 109.41 0.001124 -0.17 109.24 50. A(N 2,C 9,H 12) 112.16 0.002133 -0.36 111.81 51. D(N 2,C 1,N 0,C 3) 19.11 0.002204 -1.58 17.52 52. D(N 2,C 1,N 0,H 13) -160.89 0.004204 -2.39 -163.29 53. D(O 10,C 1,N 0,H 13) 14.41 0.001706 -1.16 13.25 54. D(O 10,C 1,N 0,C 3) -165.59 -0.000293 -0.35 -165.94 55. D(C 9,N 2,C 1,N 0) -172.57 -0.000959 0.03 -172.54 56. D(C 5,N 2,C 1,N 0) -19.51 -0.003458 1.47 -18.05 57. D(C 5,N 2,C 1,O 10) 165.17 -0.000872 0.23 165.40 58. D(C 9,N 2,C 1,O 10) 12.11 0.001626 -1.21 10.90 59. D(O 11,C 3,N 0,H 13) -8.45 -0.001301 1.22 -7.23 60. D(O 11,C 3,N 0,C 1) 171.55 0.000699 0.41 171.96 61. D(C 4,C 3,N 0,C 1) -9.33 -0.000200 0.97 -8.37 62. D(C 4,C 3,N 0,H 13) 170.67 -0.002200 1.77 172.44 63. D(N 6,C 4,C 3,N 0) -178.57 -0.000746 0.94 -177.63 64. D(C 5,C 4,C 3,O 11) -179.42 0.001353 -0.15 -179.57 65. D(C 5,C 4,C 3,N 0) 1.52 0.002354 -0.75 0.78 66. D(N 6,C 4,C 3,O 11) 0.48 -0.001747 1.54 2.02 67. D(N 8,C 5,C 4,N 6) -0.30 0.000774 -0.98 -1.29 68. D(N 2,C 5,C 4,N 6) 176.76 0.002000 -0.99 175.76 69. D(N 2,C 5,C 4,C 3) -3.32 -0.000407 0.32 -3.00 70. D(N 8,C 5,N 2,C 9) -18.46 -0.000543 0.84 -17.61 71. D(N 8,C 5,N 2,C 1) -171.47 -0.001103 -0.21 -171.67 72. D(N 8,C 5,C 4,C 3) 179.62 -0.001633 0.33 179.95 73. D(C 4,C 5,N 2,C 9) 165.05 -0.001161 0.76 165.81 74. D(C 4,C 5,N 2,C 1) 12.04 -0.001721 -0.29 11.75 75. D(H 17,N 6,C 4,C 5) 120.17 -0.010446 5.51 125.68 76. D(H 17,N 6,C 4,C 3) -59.75 -0.007759 4.05 -55.70 77. D(C 7,N 6,C 4,C 5) 0.37 -0.002541 2.39 2.77 78. D(C 7,N 6,C 4,C 3) -179.54 0.000147 0.93 -178.61 79. D(H 14,C 7,N 6,C 4) 179.96 -0.001030 -0.01 179.96 80. D(N 8,C 7,N 6,H 17) -120.11 0.011067 -6.05 -126.16 81. D(N 8,C 7,N 6,C 4) -0.32 0.003708 -3.03 -3.35 82. D(H 14,C 7,N 6,H 17) 60.17 0.006328 -3.03 57.14 83. D(C 5,N 8,C 7,H 14) 179.85 0.001376 -0.55 179.30 84. D(C 5,N 8,C 7,N 6) 0.13 -0.003260 2.39 2.52 85. D(C 7,N 8,C 5,C 4) 0.12 0.001529 -0.85 -0.73 86. D(C 7,N 8,C 5,N 2) -176.75 0.000705 -0.89 -177.64 87. D(H 16,C 9,N 2,C 1) -169.52 -0.000003 0.32 -169.20 88. D(H 15,C 9,N 2,C 5) 157.40 0.002640 -1.00 156.40 89. D(H 15,C 9,N 2,C 1) -50.62 -0.002557 0.81 -49.82 90. D(H 12,C 9,N 2,C 5) -82.34 0.002628 -1.02 -83.36 91. D(H 12,C 9,N 2,C 1) 69.63 -0.002569 0.78 70.42 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.686 %) Internal coordinates : 0.000 s ( 0.857 %) B/P matrices and projection : 0.001 s (21.792 %) Hessian update/contruction : 0.000 s ( 8.129 %) Making the step : 0.002 s (41.797 %) Converting the step to Cartesian: 0.000 s ( 6.317 %) Storing new data : 0.000 s ( 2.865 %) Checking convergence : 0.000 s ( 1.690 %) Final printing : 0.001 s (15.867 %) Total time : 0.004 s Time for energy+gradient : 29.541 s Time for complete geometry iter : 29.594 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.532041 0.654862 -0.212524 C 1.689927 -0.755315 -0.216159 N 0.520586 -1.551018 -0.336230 C 0.312954 1.353029 0.032899 C -0.811607 0.448264 0.092534 C -0.692372 -0.933300 -0.056130 N -2.174637 0.704341 0.265798 C -2.775375 -0.550805 0.271864 N -1.913805 -1.546631 0.046121 C 0.650667 -2.996684 -0.175046 O 2.796773 -1.271620 -0.182484 O 0.288131 2.572002 0.161514 H 0.866024 -3.275886 0.875127 H 2.368313 1.214122 -0.390062 H -3.852459 -0.713369 0.391044 H 1.474913 -3.360917 -0.812377 H -0.293686 -3.474202 -0.487284 H -2.370199 1.245232 1.123844 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.895138 1.237509 -0.401613 1 C 6.0000 0 12.011 3.193498 -1.427339 -0.408482 2 N 7.0000 0 14.007 0.983764 -2.931000 -0.635383 3 C 6.0000 0 12.011 0.591397 2.556853 0.062170 4 C 6.0000 0 12.011 -1.533716 0.847097 0.174865 5 C 6.0000 0 12.011 -1.308393 -1.763681 -0.106070 6 N 7.0000 0 14.007 -4.109468 1.331012 0.502286 7 C 6.0000 0 12.011 -5.244698 -1.040871 0.513748 8 N 7.0000 0 14.007 -3.616568 -2.922709 0.087156 9 C 6.0000 0 12.011 1.229582 -5.662912 -0.330789 10 O 8.0000 0 15.999 5.285134 -2.403013 -0.344846 11 O 8.0000 0 15.999 0.544488 4.860379 0.305216 12 H 1.0000 0 1.008 1.636547 -6.190527 1.653750 13 H 1.0000 0 1.008 4.475462 2.294358 -0.737111 14 H 1.0000 0 1.008 -7.280093 -1.348072 0.738967 15 H 1.0000 0 1.008 2.787182 -6.351213 -1.535169 16 H 1.0000 0 1.008 -0.554986 -6.565290 -0.920833 17 H 1.0000 0 1.008 -4.479027 2.353147 2.123758 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418992547998 0.00000000 0.00000000 N 2 1 0 1.419478277618 117.75135953 0.00000000 C 1 2 3 1.426129048182 125.59597426 17.51812270 C 4 1 2 1.444573402926 111.46566000 351.64495868 C 3 2 1 1.389711670229 116.92299893 341.94360631 N 5 4 1 1.397656663609 130.50768417 182.37214257 C 7 5 4 1.391515667753 104.85039793 181.34361359 N 8 7 5 1.336012790139 113.15272850 356.60375394 C 3 2 1 1.460428350078 118.17611942 187.45993528 O 2 1 3 1.221806970761 121.37755494 176.53228022 O 4 1 2 1.225990808946 121.47408161 171.97405136 H 10 3 2 1.107788444013 111.80386201 70.40820012 H 1 2 3 1.021587969217 116.90508644 196.72100429 H 8 7 5 1.095783718667 123.96159710 179.93639631 H 10 3 2 1.103738107869 109.23541403 310.17361987 H 10 3 2 1.103321107905 108.72065565 190.79515209 H 7 5 4 1.032981264901 112.55306460 304.27215747 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.681507301792 0.00000000 0.00000000 N 2 1 0 2.682425197749 117.75135953 0.00000000 C 1 2 3 2.694993332694 125.59597426 17.51812270 C 4 1 2 2.729848111876 111.46566000 351.64495868 C 3 2 1 2.626174461846 116.92299893 341.94360631 N 5 4 1 2.641188323471 130.50768417 182.37214257 C 7 5 4 2.629583523114 104.85039793 181.34361359 N 8 7 5 2.524698284778 113.15272850 356.60375394 C 3 2 1 2.759809619862 118.17611942 187.45993528 O 2 1 3 2.308880563254 121.37755494 176.53228022 O 4 1 2 2.316786871612 121.47408161 171.97405136 H 10 3 2 2.093416773507 111.80386201 70.40820012 H 1 2 3 1.930521483528 116.90508644 196.72100429 H 8 7 5 2.070731130290 123.96159710 179.93639631 H 10 3 2 2.085762747444 109.23541403 310.17361987 H 10 3 2 2.084974731716 108.72065565 190.79515209 H 7 5 4 1.952051692135 112.55306460 304.27215747 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3677 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9623 la=0 lb=0: 1044 shell pairs la=1 lb=0: 1308 shell pairs la=1 lb=1: 433 shell pairs la=2 lb=0: 495 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.42 MB left = 4087.58 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 697.440676377903 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.392e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 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 ... 91553 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6375530253046691 0.00e+00 4.02e-04 7.28e-03 2.12e-02 0.700 1.3 2 -600.6389583826442049 -1.41e-03 3.48e-04 6.51e-03 1.63e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6399839991638601 -1.03e-03 2.55e-04 4.87e-03 1.17e-02 0.700 1.1 4 -600.6406926269369251 -7.09e-04 6.18e-04 1.15e-02 8.35e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6423630377009886 -1.67e-03 4.02e-05 1.23e-03 1.07e-03 1.1 *** Restarting incremental Fock matrix formation *** 6 -600.6423646297080268 -1.59e-06 7.09e-05 2.70e-03 3.18e-04 1.3 7 -600.6423485065161003 1.61e-05 5.54e-05 2.04e-03 1.01e-03 1.0 8 -600.6423669571111077 -1.85e-05 2.56e-05 6.25e-04 8.82e-05 1.0 9 -600.6423656205506632 1.34e-06 1.85e-05 5.06e-04 1.84e-04 1.0 10 -600.6423673553119897 -1.73e-06 1.31e-05 3.39e-04 5.85e-05 1.0 11 -600.6423669584251002 3.97e-07 8.89e-06 2.15e-04 1.17e-04 1.0 12 -600.6423674396085062 -4.81e-07 2.83e-06 7.49e-05 1.24e-05 1.0 13 -600.6423674207701424 1.88e-08 1.92e-06 4.99e-05 2.59e-05 0.9 14 -600.6423674469026537 -2.61e-08 1.14e-06 3.23e-05 4.96e-06 0.9 15 -600.6423674410807507 5.82e-09 8.14e-07 1.95e-05 9.89e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.64236744699838 Eh -16344.30975 eV Components: Nuclear Repulsion : 697.44067637790272 Eh 18978.32564 eV Electronic Energy : -1298.08304382490132 Eh -35322.63539 eV One Electron Energy: -2201.13752058097862 Eh -59895.99699 eV Two Electron Energy: 903.05447675607741 Eh 24573.36160 eV Virial components: Potential Energy : -1195.73620842324954 Eh -32537.63641 eV Kinetic Energy : 595.09384097625104 Eh 16193.32667 eV Virial Ratio : 2.00932378406344 DFT components: N(Alpha) : 43.000013934110 electrons N(Beta) : 43.000013934110 electrons N(Total) : 86.000027868221 electrons E(X) : -75.912385876834 Eh E(C) : -2.942597653640 Eh E(XC) : -78.854983530474 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8219e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9464e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.1428e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0652e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.8896e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1169e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 16 sec Finished LeanSCF after 16.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021716467 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.664083913502 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) XC gradient ... done ( 6.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000310600 0.000241076 -0.000034854 2 C : 0.000402295 -0.000065661 -0.000038208 3 N : 0.000201282 -0.000323422 -0.000099191 4 C : 0.000123739 0.000451299 0.000011291 5 C : -0.000275941 0.000170737 0.000030698 6 C : -0.000381205 -0.000039489 0.000024092 7 N : -0.000401242 0.000092104 0.000012323 8 C : -0.000259898 -0.000002053 0.000041205 9 N : -0.000435925 -0.000185108 0.000002828 10 C : 0.000119980 -0.000516729 -0.000016138 11 O : 0.000431473 -0.000090830 -0.000019393 12 O : 0.000107423 0.000450184 0.000022305 13 H : 0.000036414 -0.000124925 0.000036433 14 H : 0.000158768 0.000108167 -0.000027995 15 H : -0.000088507 -0.000013492 0.000008645 16 H : 0.000033178 -0.000094483 -0.000019236 17 H : 0.000011869 -0.000125023 -0.000019460 18 H : -0.000094303 0.000067647 0.000084655 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 ... 0.0014888738 RMS gradient ... 0.0002026101 MAX gradient ... 0.0005167293 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.027117123 0.020064502 -0.000869289 2 C : -0.012370660 -0.000428790 0.009287331 3 N : 0.006748857 -0.012421092 -0.015989424 4 C : -0.007203529 -0.009789199 0.001882928 5 C : -0.005054387 0.010996268 0.001327443 6 C : -0.001254644 -0.004302987 0.008993233 7 N : -0.001418380 0.006940724 -0.021509153 8 C : -0.019665109 0.012389576 0.005727918 9 N : 0.008767589 -0.003153131 0.002633964 10 C : -0.001614040 0.000802238 0.005796765 11 O : -0.001561472 0.000095073 0.000811860 12 O : 0.000382946 -0.002142948 0.000134243 13 H : -0.000712625 -0.000441924 -0.001429935 14 H : -0.002325358 0.000761399 -0.005227461 15 H : 0.001606108 -0.003483148 -0.003046579 16 H : -0.001354619 -0.000878645 -0.000488173 17 H : 0.001710916 -0.001600601 -0.000275445 18 H : 0.008201284 -0.013407314 0.012239773 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000143168 0.0000050932 -0.0000043832 Norm of the Cartesian gradient ... 0.0626395830 RMS gradient ... 0.0085241676 MAX gradient ... 0.0271171230 ------- TIMINGS ------- Total SCF gradient time .... 7.975 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.253 sec ( 3.2%) RI-J Coulomb gradient .... 1.589 sec ( 19.9%) XC gradient .... 6.102 sec ( 76.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.664083914 Eh Current gradient norm .... 0.062639583 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 .... 0.901350623 Lowest eigenvalues of augmented Hessian: -0.014198815 0.014120176 0.016797227 0.016822211 0.017088697 Length of the computed step .... 0.480490180 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013120 iter: 5 x= -0.019342 g= 20.224352 f(x)= 0.242564 iter: 10 x= -0.042976 g= 2.135701 f(x)= 0.000001 The output lambda is .... -0.042976 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0314485451 Transforming coordinates: Iter 0: RMS(Cart)= 0.0467215445 RMS(Int)= 0.6591212695 Iter 5: RMS(Cart)= 0.0000005653 RMS(Int)= 0.0000004859 done Storing new coordinates .... done The predicted energy change is .... -0.006993194 Previously predicted energy change .... -0.015999033 Actually observed energy change .... -0.018643169 Ratio of predicted to observed change .... 1.165268499 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0186431693 0.0000050000 NO RMS gradient 0.0044399862 0.0001000000 NO MAX gradient 0.0154164287 0.0003000000 NO RMS step 0.0314485451 0.0020000000 NO MAX step 0.1163875597 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0176 Max(Angles) 3.42 Max(Dihed) 6.67 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4190 0.010414 -0.0176 1.4014 2. B(N 2,C 1) 1.4195 0.006882 -0.0117 1.4077 3. B(C 3,N 0) 1.4261 0.005723 -0.0096 1.4166 4. B(C 4,C 3) 1.4446 0.001461 -0.0026 1.4420 5. B(C 5,C 4) 1.3946 0.004600 -0.0055 1.3891 6. B(C 5,N 2) 1.3897 0.006288 -0.0103 1.3794 7. B(N 6,C 4) 1.3977 -0.001078 0.0001 1.3978 8. B(C 7,N 6) 1.3915 -0.000285 -0.0004 1.3911 9. B(N 8,C 7) 1.3360 0.010857 -0.0142 1.3218 10. B(N 8,C 5) 1.3706 0.001304 -0.0018 1.3688 11. B(C 9,N 2) 1.4604 0.002319 -0.0046 1.4558 12. B(O 10,C 1) 1.2218 -0.001432 0.0009 1.2227 13. B(O 11,C 3) 1.2260 -0.002124 0.0019 1.2279 14. B(H 12,C 9) 1.1078 -0.001383 0.0030 1.1108 15. B(H 13,N 0) 1.0216 -0.000578 0.0008 1.0223 16. B(H 14,C 7) 1.0958 -0.001393 0.0028 1.0986 17. B(H 15,C 9) 1.1037 -0.000440 0.0010 1.1047 18. B(H 16,C 9) 1.1033 -0.000694 0.0015 1.1048 19. B(H 17,N 6) 1.0330 0.001594 -0.0027 1.0302 20. A(C 1,N 0,H 13) 116.91 0.009058 -1.99 114.92 21. A(C 3,N 0,H 13) 117.49 0.006376 -1.37 116.13 22. A(C 1,N 0,C 3) 125.60 -0.015416 3.35 128.94 23. A(N 0,C 1,N 2) 117.75 0.010652 -2.15 115.60 24. A(N 0,C 1,O 10) 121.38 -0.004708 1.00 122.38 25. A(N 2,C 1,O 10) 120.78 -0.006031 1.23 122.01 26. A(C 1,N 2,C 9) 118.18 0.004580 -0.62 117.56 27. A(C 5,N 2,C 9) 119.70 -0.000987 0.55 120.25 28. A(C 1,N 2,C 5) 116.92 -0.004800 1.31 118.24 29. A(C 4,C 3,O 11) 127.06 -0.004266 0.84 127.90 30. A(N 0,C 3,O 11) 121.47 -0.004925 0.99 122.47 31. A(N 0,C 3,C 4) 111.47 0.009187 -1.83 109.64 32. A(C 3,C 4,N 6) 130.51 0.000888 -0.08 130.43 33. A(C 3,C 4,C 5) 123.33 0.000346 -0.02 123.31 34. A(C 5,C 4,N 6) 106.15 -0.001202 0.09 106.24 35. A(N 2,C 5,C 4) 122.44 -0.000571 0.05 122.49 36. A(C 4,C 5,N 8) 111.05 -0.001768 0.45 111.49 37. A(N 2,C 5,N 8) 126.44 0.002360 -0.48 125.96 38. A(C 4,N 6,H 17) 112.55 -0.007539 3.42 115.97 39. A(C 7,N 6,H 17) 112.77 -0.007409 3.37 116.13 40. A(C 4,N 6,C 7) 104.85 0.007256 -1.12 103.74 41. A(N 6,C 7,N 8) 113.15 -0.008027 1.37 114.52 42. A(N 8,C 7,H 14) 122.80 0.000118 0.18 122.97 43. A(N 6,C 7,H 14) 123.96 0.008016 -1.60 122.37 44. A(C 5,N 8,C 7) 104.70 0.003779 -0.85 103.85 45. A(H 15,C 9,H 16) 109.45 -0.003052 0.90 110.35 46. A(H 12,C 9,H 16) 109.00 -0.000609 0.11 109.11 47. A(N 2,C 9,H 16) 108.72 0.002432 -0.56 108.16 48. A(H 12,C 9,H 15) 108.61 -0.000298 -0.01 108.60 49. A(N 2,C 9,H 15) 109.24 0.000220 -0.05 109.19 50. A(N 2,C 9,H 12) 111.80 0.001187 -0.35 111.46 51. D(N 2,C 1,N 0,C 3) 17.52 0.002221 -2.50 15.02 52. D(N 2,C 1,N 0,H 13) -163.28 0.003803 -3.71 -166.99 53. D(O 10,C 1,N 0,H 13) 13.25 0.001979 -2.26 11.00 54. D(O 10,C 1,N 0,C 3) -165.95 0.000397 -1.05 -167.00 55. D(C 9,N 2,C 1,N 0) -172.54 -0.000055 -0.30 -172.84 56. D(C 5,N 2,C 1,N 0) -18.06 -0.003126 2.58 -15.48 57. D(C 5,N 2,C 1,O 10) 165.39 -0.001357 1.15 166.54 58. D(C 9,N 2,C 1,O 10) 10.91 0.001714 -1.74 9.17 59. D(O 11,C 3,N 0,H 13) -7.22 -0.001498 1.92 -5.31 60. D(O 11,C 3,N 0,C 1) 171.97 0.000110 0.70 172.68 61. D(C 4,C 3,N 0,C 1) -8.36 -0.000600 1.20 -7.15 62. D(C 4,C 3,N 0,H 13) 172.45 -0.002208 2.41 174.86 63. D(N 6,C 4,C 3,N 0) -177.63 -0.000379 0.89 -176.74 64. D(C 5,C 4,C 3,O 11) -179.54 0.000607 -0.02 -179.56 65. D(C 5,C 4,C 3,N 0) 0.81 0.001364 -0.55 0.26 66. D(N 6,C 4,C 3,O 11) 2.02 -0.001137 1.42 3.44 67. D(N 8,C 5,C 4,N 6) -1.32 0.000339 -0.95 -2.27 68. D(N 2,C 5,C 4,N 6) 175.76 0.000826 -0.69 175.07 69. D(N 2,C 5,C 4,C 3) -3.00 -0.000578 0.44 -2.56 70. D(N 8,C 5,N 2,C 9) -17.59 -0.001231 1.82 -15.77 71. D(N 8,C 5,N 2,C 1) -171.67 0.000430 -0.75 -172.42 72. D(N 8,C 5,C 4,C 3) 179.92 -0.001065 0.18 180.10 73. D(C 4,C 5,N 2,C 9) 165.80 -0.001653 1.48 167.28 74. D(C 4,C 5,N 2,C 1) 11.72 0.000008 -1.09 10.63 75. D(H 17,N 6,C 4,C 5) 125.63 -0.009004 6.63 132.26 76. D(H 17,N 6,C 4,C 3) -55.73 -0.007474 5.38 -50.35 77. D(C 7,N 6,C 4,C 5) 2.70 -0.000313 1.27 3.97 78. D(C 7,N 6,C 4,C 3) -178.66 0.001217 0.02 -178.64 79. D(H 14,C 7,N 6,C 4) 179.94 -0.001288 0.04 179.98 80. D(N 8,C 7,N 6,H 17) -126.19 0.009459 -6.67 -132.86 81. D(N 8,C 7,N 6,C 4) -3.40 0.000688 -1.28 -4.68 82. D(H 14,C 7,N 6,H 17) 57.14 0.007483 -5.34 51.80 83. D(C 5,N 8,C 7,H 14) 179.29 0.001657 -0.62 178.66 84. D(C 5,N 8,C 7,N 6) 2.57 -0.000599 0.70 3.27 85. D(C 7,N 8,C 5,C 4) -0.71 0.000052 0.20 -0.51 86. D(C 7,N 8,C 5,N 2) -177.65 -0.000347 -0.10 -177.75 87. D(H 16,C 9,N 2,C 1) -169.20 -0.000123 0.76 -168.44 88. D(H 15,C 9,N 2,C 5) 156.42 0.001847 -1.69 154.73 89. D(H 15,C 9,N 2,C 1) -49.83 -0.002249 1.50 -48.33 90. D(H 12,C 9,N 2,C 5) -83.35 0.002377 -1.95 -85.30 91. D(H 12,C 9,N 2,C 1) 70.41 -0.001719 1.23 71.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.672 %) Internal coordinates : 0.000 s ( 0.964 %) B/P matrices and projection : 0.001 s (25.810 %) Hessian update/contruction : 0.000 s ( 8.526 %) Making the step : 0.001 s (41.080 %) Converting the step to Cartesian: 0.000 s ( 3.182 %) Storing new data : 0.000 s ( 1.606 %) Checking convergence : 0.000 s ( 1.547 %) Final printing : 0.001 s (16.584 %) Total time : 0.003 s Time for energy+gradient : 25.954 s Time for complete geometry iter : 25.985 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.500113 0.619302 -0.199962 C 1.692005 -0.768788 -0.226349 N 0.519379 -1.542941 -0.312486 C 0.310103 1.349815 0.039266 C -0.809348 0.443556 0.108236 C -0.686321 -0.932160 -0.037230 N -2.174686 0.699638 0.263934 C -2.747122 -0.568163 0.288771 N -1.898854 -1.557852 0.069225 C 0.655325 -2.986609 -0.183477 O 2.804356 -1.276334 -0.215036 O 0.300334 2.571362 0.163367 H 0.894363 -3.280512 0.860698 H 2.346262 1.173671 -0.347917 H -3.828914 -0.722473 0.402048 H 1.470416 -3.334830 -0.842883 H -0.302780 -3.450420 -0.479420 H -2.428444 1.325843 1.041663 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.834803 1.170310 -0.377874 1 C 6.0000 0 12.011 3.197426 -1.452799 -0.427737 2 N 7.0000 0 14.007 0.981484 -2.915736 -0.590513 3 C 6.0000 0 12.011 0.586011 2.550781 0.074202 4 C 6.0000 0 12.011 -1.529447 0.838200 0.204537 5 C 6.0000 0 12.011 -1.296959 -1.761528 -0.070354 6 N 7.0000 0 14.007 -4.109561 1.322123 0.498764 7 C 6.0000 0 12.011 -5.191308 -1.073672 0.545699 8 N 7.0000 0 14.007 -3.588313 -2.943914 0.130815 9 C 6.0000 0 12.011 1.238385 -5.643872 -0.346722 10 O 8.0000 0 15.999 5.299465 -2.411921 -0.406359 11 O 8.0000 0 15.999 0.567549 4.859170 0.308719 12 H 1.0000 0 1.008 1.690101 -6.199270 1.626484 13 H 1.0000 0 1.008 4.433792 2.217917 -0.657468 14 H 1.0000 0 1.008 -7.235599 -1.365276 0.759760 15 H 1.0000 0 1.008 2.778683 -6.301915 -1.592818 16 H 1.0000 0 1.008 -0.572172 -6.520349 -0.905972 17 H 1.0000 0 1.008 -4.589093 2.505480 1.968458 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.401539293598 0.00000000 0.00000000 N 2 1 0 1.407758497346 115.57845415 0.00000000 C 1 2 3 1.416687362307 128.96813518 15.02672483 C 4 1 2 1.441954989338 109.64060187 352.90239859 C 3 2 1 1.379322972098 118.19033580 344.46480446 N 5 4 1 1.397843604547 130.42704464 183.27965435 C 7 5 4 1.391264372745 103.70545751 181.34158650 N 8 7 5 1.321834357686 114.53654039 355.33621433 C 3 2 1 1.455782034121 117.52488614 187.10572768 O 2 1 3 1.222724611312 122.37731068 177.93908264 O 4 1 2 1.227873414066 122.46218010 172.73459658 H 10 3 2 1.110774748933 111.45637457 71.61514249 H 1 2 3 1.022342198027 114.89819960 193.06299063 H 8 7 5 1.098597978116 122.34343761 179.97436835 H 10 3 2 1.104738327460 109.18313557 311.64458115 H 10 3 2 1.104839093015 108.15494166 191.55056816 H 7 5 4 1.030237074059 115.85013275 309.68259983 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.648525430830 0.00000000 0.00000000 N 2 1 0 2.660278022685 115.57845415 0.00000000 C 1 2 3 2.677151132148 128.96813518 15.02672483 C 4 1 2 2.724900027290 109.64060187 352.90239859 C 3 2 1 2.606542667492 118.19033580 344.46480446 N 5 4 1 2.641541590648 130.42704464 183.27965435 C 7 5 4 2.629108644369 103.70545751 181.34158650 N 8 7 5 2.497904930435 114.53654039 355.33621433 C 3 2 1 2.751029355172 117.52488614 187.10572768 O 2 1 3 2.310614652585 122.37731068 177.93908264 O 4 1 2 2.320344479707 122.46218010 172.73459658 H 10 3 2 2.099060071958 111.45637457 71.61514249 H 1 2 3 1.931946769422 114.89819960 193.06299063 H 8 7 5 2.076049309918 122.34343761 179.97436835 H 10 3 2 2.087652888545 109.18313557 311.64458115 H 10 3 2 2.087843307849 108.15494166 191.55056816 H 7 5 4 1.946865922983 115.85013275 309.68259983 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3680 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9640 la=0 lb=0: 1044 shell pairs la=1 lb=0: 1308 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 495 shell pairs la=2 lb=1: 328 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.42 MB left = 4087.58 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.877090351489 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.252e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 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 ... 91536 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6459571619575399 0.00e+00 3.07e-04 8.64e-03 1.99e-02 0.700 1.3 2 -600.6470314564401178 -1.07e-03 2.71e-04 7.85e-03 1.53e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6478364439576580 -8.05e-04 2.02e-04 5.72e-03 1.11e-02 0.700 1.1 4 -600.6483992276430399 -5.63e-04 4.86e-04 1.39e-02 7.89e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6497169554747870 -1.32e-03 2.19e-05 4.23e-04 3.45e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -600.6497176310897430 -6.76e-07 3.06e-05 7.30e-04 1.47e-04 1.3 7 -600.6497151461073827 2.48e-06 2.26e-05 6.13e-04 3.46e-04 1.0 8 -600.6497182297214295 -3.08e-06 9.11e-06 2.34e-04 3.14e-05 1.2 9 -600.6497181104318770 1.19e-07 5.91e-06 1.68e-04 7.21e-05 1.0 10 -600.6497182938262540 -1.83e-07 5.75e-06 1.72e-04 2.90e-05 1.0 11 -600.6497182327952942 6.10e-08 4.13e-06 1.32e-04 5.01e-05 0.9 12 -600.6497183068972845 -7.41e-08 1.79e-06 4.58e-05 6.76e-06 0.9 13 -600.6497182953862648 1.15e-08 1.29e-06 3.35e-05 1.47e-05 0.9 14 -600.6497183075625799 -1.22e-08 5.98e-07 1.55e-05 2.24e-06 0.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.64971830679201 Eh -16344.50977 eV Components: Nuclear Repulsion : 699.87709035148919 Eh 19044.62384 eV Electronic Energy : -1300.52680865828142 Eh -35389.13361 eV One Electron Energy: -2205.93397237041199 Eh -60026.51508 eV Two Electron Energy: 905.40716371213068 Eh 24637.38146 eV Virial components: Potential Energy : -1195.87609338089123 Eh -32541.44288 eV Kinetic Energy : 595.22637507409911 Eh 16196.93310 eV Virial Ratio : 2.00911139603318 DFT components: N(Alpha) : 43.000007391339 electrons N(Beta) : 43.000007391339 electrons N(Total) : 86.000014782677 electrons E(X) : -75.946307427282 Eh E(C) : -2.945878127740 Eh E(XC) : -78.892185555021 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2176e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5477e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.9830e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.4529e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2442e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0024e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021799975 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.671518281383 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) XC gradient ... done ( 6.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000299446 0.000236489 -0.000035494 2 C : 0.000391194 -0.000071591 -0.000041298 3 N : 0.000200723 -0.000312616 -0.000092744 4 C : 0.000120532 0.000448902 0.000011951 5 C : -0.000337367 0.000126343 0.000038691 6 C : -0.000559966 0.000018176 0.000059541 7 N : -0.000381587 0.000062266 0.000003349 8 C : -0.000022992 0.000004695 0.000008911 9 N : -0.000433798 -0.000189541 0.000008332 10 C : 0.000118510 -0.000512134 -0.000019474 11 O : 0.000431307 -0.000090068 -0.000026193 12 O : 0.000110534 0.000451760 0.000021876 13 H : 0.000037068 -0.000125184 0.000035289 14 H : 0.000161564 0.000107826 -0.000023962 15 H : -0.000082185 -0.000013014 0.000008463 16 H : 0.000034533 -0.000094847 -0.000020715 17 H : 0.000011321 -0.000125908 -0.000019790 18 H : -0.000098837 0.000078446 0.000083267 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 ... 0.0015146901 RMS gradient ... 0.0002061232 MAX gradient ... 0.0005599665 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.006288501 0.001754690 0.001413749 2 C : -0.005683669 0.001400268 0.005422524 3 N : 0.000228964 -0.001339509 -0.012185154 4 C : -0.000945992 -0.006006321 0.000075567 5 C : -0.000108729 -0.000794986 0.000798511 6 C : -0.002556635 -0.001560065 0.007500257 7 N : -0.004931928 0.014692646 -0.018732061 8 C : 0.003512980 -0.000076479 0.003044225 9 N : 0.001410444 0.000301800 0.002843219 10 C : 0.000853234 0.003511550 0.003889503 11 O : -0.000619212 -0.000275792 0.001715180 12 O : -0.000854866 0.001415359 0.000927206 13 H : -0.000310598 -0.000293349 0.000386333 14 H : -0.001968976 -0.000194826 -0.004477744 15 H : 0.000229647 -0.002449945 -0.002938660 16 H : -0.000262501 -0.000451547 -0.000664407 17 H : -0.000054641 -0.000277658 -0.000404320 18 H : 0.005773976 -0.009355836 0.011386072 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000274522 0.0000530527 -0.0000634598 Norm of the Cartesian gradient ... 0.0362022818 RMS gradient ... 0.0049265065 MAX gradient ... 0.0187320610 ------- TIMINGS ------- Total SCF gradient time .... 8.486 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.259 sec ( 3.0%) RI-J Coulomb gradient .... 1.610 sec ( 19.0%) XC gradient .... 6.586 sec ( 77.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.671518281 Eh Current gradient norm .... 0.036202282 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 .... 0.894260372 Lowest eigenvalues of augmented Hessian: -0.008151219 0.014120185 0.016801800 0.016885781 0.017071062 Length of the computed step .... 0.500466187 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013120 iter: 5 x= -0.006019 g= 48.749297 f(x)= 0.278664 iter: 10 x= -0.011422 g= 12.381615 f(x)= 0.000000 The output lambda is .... -0.011422 (11 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0471728177 Transforming coordinates: Iter 0: RMS(Cart)= 0.0657471799 RMS(Int)= 0.0475811015 Iter 5: RMS(Cart)= 0.0000048300 RMS(Int)= 0.0000042647 done Storing new coordinates .... done The predicted energy change is .... -0.004863893 Previously predicted energy change .... -0.006993194 Actually observed energy change .... -0.007434368 Ratio of predicted to observed change .... 1.063086192 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0074343679 0.0000050000 NO RMS gradient 0.0021009536 0.0001000000 NO MAX gradient 0.0076065338 0.0003000000 NO RMS step 0.0471728177 0.0020000000 NO MAX step 0.1791790810 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0044 Max(Angles) 4.13 Max(Dihed) 10.27 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4015 -0.001444 -0.0039 1.3976 2. B(N 2,C 1) 1.4078 -0.001724 -0.0021 1.4057 3. B(C 3,N 0) 1.4167 -0.000529 -0.0026 1.4141 4. B(C 4,C 3) 1.4420 -0.002230 0.0020 1.4440 5. B(C 5,C 4) 1.3888 -0.000861 -0.0009 1.3880 6. B(C 5,N 2) 1.3793 -0.001769 -0.0028 1.3766 7. B(N 6,C 4) 1.3978 -0.002025 0.0003 1.3982 8. B(C 7,N 6) 1.3913 0.002147 -0.0041 1.3872 9. B(N 8,C 7) 1.3218 -0.001902 -0.0031 1.3187 10. B(N 8,C 5) 1.3686 -0.003781 0.0044 1.3730 11. B(C 9,N 2) 1.4558 -0.002164 0.0015 1.4573 12. B(O 10,C 1) 1.2227 -0.000433 0.0004 1.2231 13. B(O 11,C 3) 1.2279 0.001509 -0.0003 1.2276 14. B(H 12,C 9) 1.1108 0.000374 0.0007 1.1115 15. B(H 13,N 0) 1.0223 -0.001087 0.0015 1.0238 16. B(H 14,C 7) 1.0986 -0.000185 0.0012 1.0998 17. B(H 15,C 9) 1.1047 0.000346 -0.0000 1.1047 18. B(H 16,C 9) 1.1048 0.000272 0.0003 1.1051 19. B(H 17,N 6) 1.0302 0.001486 -0.0033 1.0269 20. A(C 1,N 0,H 13) 114.90 0.002378 -1.35 113.55 21. A(C 3,N 0,H 13) 116.11 0.001530 -0.93 115.18 22. A(C 1,N 0,C 3) 128.97 -0.003883 2.26 131.23 23. A(N 0,C 1,N 2) 115.58 0.002677 -1.24 114.34 24. A(N 0,C 1,O 10) 122.38 -0.000823 0.52 122.90 25. A(N 2,C 1,O 10) 122.01 -0.001874 0.76 122.77 26. A(C 1,N 2,C 9) 117.52 -0.000034 0.30 117.83 27. A(C 5,N 2,C 9) 120.20 -0.000570 0.85 121.05 28. A(C 1,N 2,C 5) 118.19 -0.000412 1.06 119.25 29. A(C 4,C 3,O 11) 127.90 -0.001976 0.66 128.56 30. A(N 0,C 3,O 11) 122.46 0.000209 0.33 122.80 31. A(N 0,C 3,C 4) 109.64 0.001769 -0.99 108.65 32. A(C 3,C 4,N 6) 130.43 -0.000964 0.30 130.73 33. A(C 3,C 4,C 5) 123.28 0.000536 -0.02 123.26 34. A(C 5,C 4,N 6) 106.24 0.000457 -0.31 105.93 35. A(N 2,C 5,C 4) 122.48 -0.001134 0.12 122.59 36. A(C 4,C 5,N 8) 111.48 0.001572 0.02 111.51 37. A(N 2,C 5,N 8) 125.98 -0.000423 -0.12 125.86 38. A(C 4,N 6,H 17) 115.85 -0.002869 3.90 119.75 39. A(C 7,N 6,H 17) 116.04 -0.003100 4.13 120.18 40. A(C 4,N 6,C 7) 103.71 -0.002294 0.29 104.00 41. A(N 6,C 7,N 8) 114.54 0.001431 0.06 114.60 42. A(N 8,C 7,H 14) 122.95 -0.003323 0.86 123.81 43. A(N 6,C 7,H 14) 122.34 0.001941 -0.99 121.35 44. A(C 5,N 8,C 7) 103.84 -0.001207 -0.15 103.69 45. A(H 15,C 9,H 16) 110.34 -0.001078 0.72 111.07 46. A(H 12,C 9,H 16) 109.11 0.000264 -0.02 109.09 47. A(N 2,C 9,H 16) 108.15 -0.000062 -0.16 107.99 48. A(H 12,C 9,H 15) 108.60 0.000162 -0.14 108.46 49. A(N 2,C 9,H 15) 109.18 0.000120 -0.07 109.11 50. A(N 2,C 9,H 12) 111.46 0.000570 -0.32 111.14 51. D(N 2,C 1,N 0,C 3) 15.03 0.001770 -4.31 10.72 52. D(N 2,C 1,N 0,H 13) -166.94 0.002751 -6.39 -173.33 53. D(O 10,C 1,N 0,H 13) 11.00 0.002109 -5.28 5.72 54. D(O 10,C 1,N 0,C 3) -167.03 0.001129 -3.19 -170.23 55. D(C 9,N 2,C 1,N 0) -172.89 0.000688 -1.04 -173.93 56. D(C 5,N 2,C 1,N 0) -15.54 -0.002126 4.23 -11.30 57. D(C 5,N 2,C 1,O 10) 166.52 -0.001511 3.13 169.65 58. D(C 9,N 2,C 1,O 10) 9.16 0.001303 -2.14 7.02 59. D(O 11,C 3,N 0,H 13) -5.28 -0.001469 3.82 -1.46 60. D(O 11,C 3,N 0,C 1) 172.73 -0.000466 1.72 174.46 61. D(C 4,C 3,N 0,C 1) -7.10 -0.000910 2.19 -4.91 62. D(C 4,C 3,N 0,H 13) 174.89 -0.001913 4.29 179.17 63. D(N 6,C 4,C 3,N 0) -176.72 -0.000268 1.53 -175.19 64. D(C 5,C 4,C 3,O 11) -179.50 0.000136 -0.02 -179.51 65. D(C 5,C 4,C 3,N 0) 0.32 0.000616 -0.51 -0.18 66. D(N 6,C 4,C 3,O 11) 3.46 -0.000748 2.01 5.47 67. D(N 8,C 5,C 4,N 6) -2.28 -0.000285 -1.48 -3.76 68. D(N 2,C 5,C 4,N 6) 175.10 0.000042 -0.98 174.11 69. D(N 2,C 5,C 4,C 3) -2.56 -0.000620 0.61 -1.94 70. D(N 8,C 5,N 2,C 9) -15.75 -0.001286 3.53 -12.22 71. D(N 8,C 5,N 2,C 1) -172.48 0.001480 -1.68 -174.16 72. D(N 8,C 5,C 4,C 3) -179.93 -0.000947 0.12 -179.82 73. D(C 4,C 5,N 2,C 9) 167.27 -0.001711 2.94 170.21 74. D(C 4,C 5,N 2,C 1) 10.54 0.001055 -2.26 8.27 75. D(H 17,N 6,C 4,C 5) 132.26 -0.007607 10.11 142.37 76. D(H 17,N 6,C 4,C 3) -50.32 -0.006827 8.35 -41.97 77. D(C 7,N 6,C 4,C 5) 3.92 0.000306 2.47 6.39 78. D(C 7,N 6,C 4,C 3) -178.66 0.001086 0.70 -177.95 79. D(H 14,C 7,N 6,C 4) 179.97 -0.000970 -1.05 178.92 80. D(N 8,C 7,N 6,H 17) -132.89 0.007312 -10.27 -143.15 81. D(N 8,C 7,N 6,C 4) -4.66 -0.000476 -2.76 -7.43 82. D(H 14,C 7,N 6,H 17) 51.75 0.006818 -8.56 43.19 83. D(C 5,N 8,C 7,H 14) 178.61 0.001135 0.09 178.70 84. D(C 5,N 8,C 7,N 6) 3.28 0.000361 1.84 5.11 85. D(C 7,N 8,C 5,C 4) -0.51 -0.000061 -0.17 -0.68 86. D(C 7,N 8,C 5,N 2) -177.77 -0.000382 -0.70 -178.47 87. D(H 16,C 9,N 2,C 1) -168.45 -0.000350 1.71 -166.74 88. D(H 15,C 9,N 2,C 5) 154.76 0.001214 -3.03 151.73 89. D(H 15,C 9,N 2,C 1) -48.36 -0.001618 2.45 -45.90 90. D(H 12,C 9,N 2,C 5) -85.27 0.001852 -3.46 -88.73 91. D(H 12,C 9,N 2,C 1) 71.62 -0.000981 2.03 73.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.598 %) Internal coordinates : 0.000 s ( 0.704 %) B/P matrices and projection : 0.003 s (52.647 %) Hessian update/contruction : 0.000 s ( 6.473 %) Making the step : 0.001 s (24.855 %) Converting the step to Cartesian: 0.000 s ( 2.040 %) Storing new data : 0.000 s ( 0.704 %) Checking convergence : 0.000 s ( 0.827 %) Final printing : 0.001 s (11.135 %) Total time : 0.006 s Time for energy+gradient : 25.427 s Time for complete geometry iter : 25.460 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.485716 0.602856 -0.181014 C 1.702437 -0.776499 -0.237913 N 0.526013 -1.545220 -0.270222 C 0.308234 1.351511 0.047683 C -0.809038 0.440249 0.128259 C -0.679824 -0.935029 -0.007464 N -2.180013 0.687700 0.251624 C -2.739241 -0.580114 0.324025 N -1.892566 -1.567370 0.107136 C 0.662247 -2.994249 -0.195930 O 2.819645 -1.272891 -0.276306 O 0.308799 2.573797 0.161869 H 0.933380 -3.319197 0.831798 H 2.343134 1.155537 -0.268154 H -3.823416 -0.720378 0.444163 H 1.460669 -3.318331 -0.887194 H -0.308953 -3.443087 -0.472674 H -2.501035 1.422821 0.892761 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.807596 1.139233 -0.342067 1 C 6.0000 0 12.011 3.217140 -1.467370 -0.449590 2 N 7.0000 0 14.007 0.994021 -2.920043 -0.510646 3 C 6.0000 0 12.011 0.582478 2.553985 0.090108 4 C 6.0000 0 12.011 -1.528860 0.831950 0.242374 5 C 6.0000 0 12.011 -1.284681 -1.766948 -0.014105 6 N 7.0000 0 14.007 -4.119628 1.299564 0.475501 7 C 6.0000 0 12.011 -5.176416 -1.096257 0.612319 8 N 7.0000 0 14.007 -3.576431 -2.961901 0.202457 9 C 6.0000 0 12.011 1.251465 -5.658311 -0.370253 10 O 8.0000 0 15.999 5.328356 -2.405415 -0.522142 11 O 8.0000 0 15.999 0.583545 4.863771 0.305887 12 H 1.0000 0 1.008 1.763833 -6.272373 1.571871 13 H 1.0000 0 1.008 4.427881 2.183649 -0.506737 14 H 1.0000 0 1.008 -7.225209 -1.361317 0.839347 15 H 1.0000 0 1.008 2.760264 -6.270736 -1.676553 16 H 1.0000 0 1.008 -0.583837 -6.506492 -0.893224 17 H 1.0000 0 1.008 -4.726270 2.688742 1.687073 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397435082518 0.00000000 0.00000000 N 2 1 0 1.405684905886 114.26361106 0.00000000 C 1 2 3 1.413948389370 131.17505797 10.72927449 C 4 1 2 1.444017247158 108.61582705 355.17550470 C 3 2 1 1.376741938977 119.09424935 348.59461354 N 5 4 1 1.398579476901 130.67156482 184.82404890 C 7 5 4 1.387562909793 103.76948717 181.97503893 N 8 7 5 1.318550140578 114.62942111 352.64294604 C 3 2 1 1.457313580200 117.66812877 185.95899500 O 2 1 3 1.223123918931 122.92372545 178.97414886 O 4 1 2 1.227608415765 122.80923898 174.54889731 H 10 3 2 1.111453619347 111.13978315 73.61695831 H 1 2 3 1.023824051624 113.54647365 186.74770371 H 8 7 5 1.099791373270 121.30111057 178.95824972 H 10 3 2 1.104695831946 109.10886363 314.07098032 H 10 3 2 1.105111744999 107.99398792 193.24976819 H 7 5 4 1.026895148177 119.22062001 318.16529512 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.640769595892 0.00000000 0.00000000 N 2 1 0 2.656359502711 114.26361106 0.00000000 C 1 2 3 2.671975223408 131.17505797 10.72927449 C 4 1 2 2.728797129787 108.61582705 355.17550470 C 3 2 1 2.601665221751 119.09424935 348.59461354 N 5 4 1 2.642932187865 130.67156482 184.82404890 C 7 5 4 2.622113893096 103.76948717 181.97503893 N 8 7 5 2.491698659536 114.62942111 352.64294604 C 3 2 1 2.753923557822 117.66812877 185.95899500 O 2 1 3 2.311369234628 122.92372545 178.97414886 O 4 1 2 2.319843705493 122.80923898 174.54889731 H 10 3 2 2.100342951122 111.13978315 73.61695831 H 1 2 3 1.934747066891 113.54647365 186.74770371 H 8 7 5 2.078304499930 121.30111057 178.95824972 H 10 3 2 2.087572583662 109.10886363 314.07098032 H 10 3 2 2.088358545428 107.99398792 193.24976819 H 7 5 4 1.940550598307 119.22062001 318.16529512 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3677 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9628 la=0 lb=0: 1041 shell pairs la=1 lb=0: 1308 shell pairs la=1 lb=1: 435 shell pairs la=2 lb=0: 495 shell pairs la=2 lb=1: 327 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.42 MB left = 4087.58 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.651507646371 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.352e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 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 ... 91519 Total number of batches ... 1438 Average number of points per batch ... 63 Average number of grid points per atom ... 5084 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6478711662856540 0.00e+00 3.63e-04 1.42e-02 3.28e-02 0.700 1.3 2 -600.6499837935581354 -2.11e-03 3.25e-04 1.29e-02 2.53e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6515883931532471 -1.60e-03 2.44e-04 9.65e-03 1.83e-02 0.700 1.1 4 -600.6527181817501742 -1.13e-03 5.97e-04 2.31e-02 1.30e-02 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6553572305662101 -2.64e-03 4.54e-05 1.38e-03 8.68e-04 1.2 *** Restarting incremental Fock matrix formation *** 6 -600.6553557629719080 1.47e-06 1.22e-04 3.86e-03 4.38e-04 1.4 7 -600.6553117688978318 4.40e-05 9.64e-05 3.15e-03 1.51e-03 1.1 8 -600.6553603582161713 -4.86e-05 1.26e-05 3.08e-04 6.62e-05 1.1 9 -600.6553598644460408 4.94e-07 9.14e-06 2.31e-04 1.83e-04 1.3 10 -600.6553604315087114 -5.67e-07 3.42e-06 1.07e-04 1.57e-05 1.3 11 -600.6553603910991797 4.04e-08 2.32e-06 7.76e-05 3.23e-05 1.0 12 -600.6553604428539757 -5.18e-08 8.81e-07 2.33e-05 3.46e-06 1.0 13 -600.6553604348069939 8.05e-09 6.06e-07 1.59e-05 7.02e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.65536044206726 Eh -16344.66330 eV Components: Nuclear Repulsion : 699.65150764637144 Eh 19038.48542 eV Electronic Energy : -1300.30686808843870 Eh -35383.14873 eV One Electron Energy: -2205.49197955612590 Eh -60014.48784 eV Two Electron Energy: 905.18511146768719 Eh 24631.33912 eV Virial components: Potential Energy : -1195.87108896395102 Eh -32541.30670 eV Kinetic Energy : 595.21572852188388 Eh 16196.64339 eV Virial Ratio : 2.00913892503092 DFT components: N(Alpha) : 43.000004312068 electrons N(Beta) : 43.000004312068 electrons N(Total) : 86.000008624136 electrons E(X) : -75.948743000901 Eh E(C) : -2.946273873173 Eh E(XC) : -78.895016874074 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.0470e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5905e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.0585e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 8.6757e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.0195e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.5933e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021775139 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.677135581179 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000291696 0.000233617 -0.000036951 2 C : 0.000393450 -0.000071768 -0.000046343 3 N : 0.000202378 -0.000308357 -0.000081700 4 C : 0.000119727 0.000448603 0.000012767 5 C : -0.000339783 0.000118829 0.000043563 6 C : -0.000584413 0.000026958 0.000069158 7 N : -0.000374390 0.000043890 -0.000000218 8 C : 0.000003757 0.000006809 0.000006259 9 N : -0.000432168 -0.000190271 0.000017885 10 C : 0.000118590 -0.000513183 -0.000025489 11 O : 0.000429949 -0.000085992 -0.000038259 12 O : 0.000112683 0.000451272 0.000020708 13 H : 0.000036347 -0.000124864 0.000033195 14 H : 0.000162206 0.000106719 -0.000015308 15 H : -0.000080865 -0.000013245 0.000009567 16 H : 0.000034536 -0.000094980 -0.000022514 17 H : 0.000011361 -0.000126068 -0.000020112 18 H : -0.000105060 0.000092033 0.000073793 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 ... 0.0015195414 RMS gradient ... 0.0002067834 MAX gradient ... 0.0005844132 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.005546070 -0.005971681 0.000932654 2 C : 0.001257666 0.001849890 0.002617672 3 N : -0.002862527 0.003658318 -0.008164444 4 C : 0.002498453 -0.000479163 -0.000528110 5 C : 0.003329762 -0.007463742 0.003819325 6 C : 0.000490054 0.002113642 0.004595986 7 N : -0.008093670 0.016494089 -0.019720339 8 C : 0.010956042 -0.006860648 0.006776315 9 N : -0.004990003 0.000820561 0.000385861 10 C : 0.001783967 0.001479101 0.001764136 11 O : 0.000825529 -0.000593826 0.001429743 12 O : -0.000766622 0.001858635 0.000905677 13 H : -0.000058977 -0.000166920 0.000779911 14 H : -0.000775013 -0.000347410 -0.002267858 15 H : -0.000592500 -0.000877692 -0.002270782 16 H : 0.000132652 -0.000133597 -0.000217360 17 H : -0.000679872 0.000249633 -0.000052924 18 H : 0.003091129 -0.005629188 0.009214537 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000031630 0.0001127527 -0.0000712565 Norm of the Cartesian gradient ... 0.0374500851 RMS gradient ... 0.0050963111 MAX gradient ... 0.0197203391 ------- TIMINGS ------- Total SCF gradient time .... 9.265 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.265 sec ( 2.9%) RI-J Coulomb gradient .... 1.661 sec ( 17.9%) XC gradient .... 7.301 sec ( 78.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.677135581 Eh Current gradient norm .... 0.037450085 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 .... 0.895284521 Lowest eigenvalues of augmented Hessian: -0.005607437 0.014120224 0.016064718 0.016806972 0.017007604 Length of the computed step .... 0.497601378 The final length of the internal step .... 0.497601378 Converting the step to Cartesian space: Initial RMS(Int)= 0.0521627979 Transforming coordinates: Iter 0: RMS(Cart)= 0.0610517461 RMS(Int)= 0.6538859989 Iter 5: RMS(Cart)= 0.0000049164 RMS(Int)= 0.0000045248 done Storing new coordinates .... done The predicted energy change is .... -0.003497939 Previously predicted energy change .... -0.004863893 Actually observed energy change .... -0.005617300 Ratio of predicted to observed change .... 1.154897954 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0056172998 0.0000050000 NO RMS gradient 0.0020053126 0.0001000000 NO MAX gradient 0.0056854602 0.0003000000 NO RMS step 0.0521627979 0.0020000000 NO MAX step 0.2069149554 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0089 Max(Angles) 5.21 Max(Dihed) 11.86 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3974 -0.004406 0.0016 1.3991 2. B(N 2,C 1) 1.4057 -0.002361 -0.0006 1.4050 3. B(C 3,N 0) 1.4139 -0.002152 0.0002 1.4141 4. B(C 4,C 3) 1.4440 -0.001528 0.0022 1.4462 5. B(C 5,C 4) 1.3880 -0.002746 0.0022 1.3902 6. B(C 5,N 2) 1.3767 -0.002179 -0.0022 1.3746 7. B(N 6,C 4) 1.3986 0.001502 -0.0056 1.3930 8. B(C 7,N 6) 1.3876 0.004047 -0.0089 1.3786 9. B(N 8,C 7) 1.3186 -0.005656 0.0025 1.3211 10. B(N 8,C 5) 1.3725 -0.000838 0.0018 1.3743 11. B(C 9,N 2) 1.4573 -0.001195 0.0006 1.4579 12. B(O 10,C 1) 1.2231 0.000950 -0.0007 1.2224 13. B(O 11,C 3) 1.2276 0.001935 -0.0011 1.2265 14. B(H 12,C 9) 1.1115 0.000756 -0.0001 1.1113 15. B(H 13,N 0) 1.0238 -0.000644 0.0011 1.0249 16. B(H 14,C 7) 1.0998 0.000448 -0.0001 1.0997 17. B(H 15,C 9) 1.1047 0.000271 0.0001 1.1048 18. B(H 16,C 9) 1.1051 0.000508 -0.0003 1.1048 19. B(H 17,N 6) 1.0269 0.000756 -0.0031 1.0238 20. A(C 1,N 0,H 13) 113.55 -0.001657 -0.79 112.76 21. A(C 3,N 0,H 13) 115.17 -0.001437 -0.52 114.66 22. A(C 1,N 0,C 3) 131.18 0.003112 1.22 132.39 23. A(N 0,C 1,N 2) 114.26 -0.002375 -0.51 113.76 24. A(N 0,C 1,O 10) 122.92 0.001375 0.16 123.08 25. A(N 2,C 1,O 10) 122.80 0.001002 0.35 123.15 26. A(C 1,N 2,C 9) 117.67 -0.001721 0.69 118.36 27. A(C 5,N 2,C 9) 120.85 -0.000081 0.86 121.71 28. A(C 1,N 2,C 5) 119.09 0.001245 0.80 119.89 29. A(C 4,C 3,O 11) 128.57 -0.000099 0.49 129.07 30. A(N 0,C 3,O 11) 122.81 0.001895 0.01 122.82 31. A(N 0,C 3,C 4) 108.62 -0.001793 -0.52 108.10 32. A(C 3,C 4,N 6) 130.67 -0.001585 0.59 131.27 33. A(C 3,C 4,C 5) 123.22 0.000118 0.05 123.26 34. A(C 5,C 4,N 6) 105.97 0.001450 -0.74 105.24 35. A(N 2,C 5,C 4) 122.64 -0.000505 0.04 122.68 36. A(C 4,C 5,N 8) 111.47 0.001376 0.01 111.48 37. A(N 2,C 5,N 8) 125.85 -0.000858 -0.03 125.82 38. A(C 4,N 6,H 17) 119.22 -0.000019 4.45 123.67 39. A(C 7,N 6,H 17) 119.70 -0.000979 5.21 124.92 40. A(C 4,N 6,C 7) 103.77 -0.005469 1.09 104.86 41. A(N 6,C 7,N 8) 114.63 0.004216 -0.68 113.95 42. A(N 8,C 7,H 14) 123.74 -0.002990 1.08 124.82 43. A(N 6,C 7,H 14) 121.30 -0.001390 -0.53 120.77 44. A(C 5,N 8,C 7) 103.66 -0.001948 0.02 103.68 45. A(H 15,C 9,H 16) 111.06 0.000026 0.57 111.62 46. A(H 12,C 9,H 16) 109.10 0.000372 -0.01 109.09 47. A(N 2,C 9,H 16) 107.99 -0.000831 0.01 108.00 48. A(H 12,C 9,H 15) 108.45 0.000151 -0.15 108.30 49. A(N 2,C 9,H 15) 109.11 0.000190 -0.14 108.96 50. A(N 2,C 9,H 12) 111.14 0.000092 -0.26 110.88 51. D(N 2,C 1,N 0,C 3) 10.73 0.000987 -4.93 5.80 52. D(N 2,C 1,N 0,H 13) -173.25 0.001231 -6.30 -179.55 53. D(O 10,C 1,N 0,H 13) 5.72 0.001367 -5.75 -0.03 54. D(O 10,C 1,N 0,C 3) -170.30 0.001123 -4.38 -174.68 55. D(C 9,N 2,C 1,N 0) -174.04 0.000966 -1.88 -175.92 56. D(C 5,N 2,C 1,N 0) -11.41 -0.001028 4.98 -6.42 57. D(C 5,N 2,C 1,O 10) 169.62 -0.001168 4.43 174.05 58. D(C 9,N 2,C 1,O 10) 6.98 0.000826 -2.43 4.56 59. D(O 11,C 3,N 0,H 13) -1.42 -0.000680 3.55 2.13 60. D(O 11,C 3,N 0,C 1) 174.55 -0.000436 2.15 176.70 61. D(C 4,C 3,N 0,C 1) -4.82 -0.000672 2.36 -2.47 62. D(C 4,C 3,N 0,H 13) 179.21 -0.000916 3.76 182.97 63. D(N 6,C 4,C 3,N 0) -175.18 0.000429 0.19 -174.99 64. D(C 5,C 4,C 3,O 11) -179.42 -0.000073 0.12 -179.30 65. D(C 5,C 4,C 3,N 0) -0.09 0.000195 -0.11 -0.20 66. D(N 6,C 4,C 3,O 11) 5.50 0.000160 0.41 5.91 67. D(N 8,C 5,C 4,N 6) -3.73 -0.001261 -0.13 -3.86 68. D(N 2,C 5,C 4,N 6) 174.19 -0.000891 0.53 174.72 69. D(N 2,C 5,C 4,C 3) -1.94 -0.000586 0.77 -1.17 70. D(N 8,C 5,N 2,C 9) -12.21 -0.000672 4.54 -7.67 71. D(N 8,C 5,N 2,C 1) -174.28 0.001668 -2.48 -176.76 72. D(N 8,C 5,C 4,C 3) -179.85 -0.000956 0.10 -179.75 73. D(C 4,C 5,N 2,C 9) 170.18 -0.001146 3.77 173.95 74. D(C 4,C 5,N 2,C 1) 8.12 0.001194 -3.25 4.87 75. D(H 17,N 6,C 4,C 5) 142.44 -0.005327 10.19 152.62 76. D(H 17,N 6,C 4,C 3) -41.83 -0.005556 9.92 -31.91 77. D(C 7,N 6,C 4,C 5) 6.25 0.001956 -0.95 5.30 78. D(C 7,N 6,C 4,C 3) -178.02 0.001727 -1.21 -179.24 79. D(H 14,C 7,N 6,C 4) 178.96 -0.001134 -1.16 177.80 80. D(N 8,C 7,N 6,H 17) -143.28 0.003924 -9.22 -152.50 81. D(N 8,C 7,N 6,C 4) -7.36 -0.002896 1.48 -5.88 82. D(H 14,C 7,N 6,H 17) 43.03 0.005685 -11.86 31.18 83. D(C 5,N 8,C 7,H 14) 178.58 0.000702 0.85 179.43 84. D(C 5,N 8,C 7,N 6) 5.07 0.002381 -1.52 3.55 85. D(C 7,N 8,C 5,C 4) -0.64 -0.000573 1.05 0.41 86. D(C 7,N 8,C 5,N 2) -178.48 -0.000969 0.36 -178.11 87. D(H 16,C 9,N 2,C 1) -166.75 -0.000574 2.46 -164.29 88. D(H 15,C 9,N 2,C 5) 151.76 0.000869 -3.94 147.82 89. D(H 15,C 9,N 2,C 1) -45.93 -0.000928 3.06 -42.87 90. D(H 12,C 9,N 2,C 5) -88.70 0.001235 -4.38 -93.08 91. D(H 12,C 9,N 2,C 1) 73.62 -0.000562 2.61 76.23 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.110 %) Internal coordinates : 0.000 s ( 0.137 %) B/P matrices and projection : 0.001 s ( 3.406 %) Hessian update/contruction : 0.034 s (91.645 %) Making the step : 0.001 s ( 2.299 %) Converting the step to Cartesian: 0.000 s ( 0.409 %) Storing new data : 0.000 s ( 0.145 %) Checking convergence : 0.000 s ( 0.162 %) Final printing : 0.001 s ( 1.683 %) Total time : 0.037 s Time for energy+gradient : 26.245 s Time for complete geometry iter : 26.313 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.480086 0.596737 -0.163659 C 1.708914 -0.780471 -0.246860 N 0.534515 -1.550694 -0.211468 C 0.307116 1.355072 0.054535 C -0.808356 0.439216 0.149191 C -0.673171 -0.939376 0.030126 N -2.178137 0.672241 0.266587 C -2.739681 -0.586568 0.331996 N -1.883495 -1.575347 0.150896 C 0.666224 -3.002584 -0.202194 O 2.825486 -1.266990 -0.350798 O 0.314343 2.577562 0.153620 H 0.972540 -3.365995 0.802361 H 2.344730 1.145883 -0.198700 H -3.824561 -0.711828 0.461234 H 1.443764 -3.297232 -0.929657 H -0.316965 -3.436261 -0.458993 H -2.557167 1.488740 0.754232 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.796958 1.127669 -0.309271 1 C 6.0000 0 12.011 3.229380 -1.474876 -0.466498 2 N 7.0000 0 14.007 1.010087 -2.930387 -0.399616 3 C 6.0000 0 12.011 0.580365 2.560715 0.103055 4 C 6.0000 0 12.011 -1.527571 0.829997 0.281930 5 C 6.0000 0 12.011 -1.272108 -1.775163 0.056930 6 N 7.0000 0 14.007 -4.116082 1.270351 0.503777 7 C 6.0000 0 12.011 -5.177248 -1.108452 0.627381 8 N 7.0000 0 14.007 -3.559290 -2.976974 0.285152 9 C 6.0000 0 12.011 1.258982 -5.674062 -0.382091 10 O 8.0000 0 15.999 5.339396 -2.394265 -0.662912 11 O 8.0000 0 15.999 0.594023 4.870887 0.290300 12 H 1.0000 0 1.008 1.837834 -6.360810 1.516242 13 H 1.0000 0 1.008 4.430897 2.165405 -0.375489 14 H 1.0000 0 1.008 -7.227372 -1.345160 0.871606 15 H 1.0000 0 1.008 2.728319 -6.230865 -1.756797 16 H 1.0000 0 1.008 -0.598977 -6.493591 -0.867371 17 H 1.0000 0 1.008 -4.832346 2.813310 1.425291 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.398565548210 0.00000000 0.00000000 N 2 1 0 1.404887848675 113.67829947 0.00000000 C 1 2 3 1.413697479492 132.31182345 5.82946091 C 4 1 2 1.446384884181 108.07898923 357.58583942 C 3 2 1 1.374984489283 119.66338836 353.52913299 N 5 4 1 1.394410964298 131.09307031 184.98427040 C 7 5 4 1.379930774864 104.55411617 180.78810906 N 8 7 5 1.320430225247 114.37696498 354.36885786 C 3 2 1 1.457881487689 118.07528489 184.00346257 O 2 1 3 1.222389951178 123.12310361 179.47588374 O 4 1 2 1.226520592606 122.83600955 176.71583996 H 10 3 2 1.111317677083 110.87418901 76.24286945 H 1 2 3 1.024889255315 112.80272004 180.48891403 H 8 7 5 1.099706924256 120.72552555 178.04927481 H 10 3 2 1.104802293828 108.96522053 317.13883361 H 10 3 2 1.104845226656 108.00111744 195.71010824 H 7 5 4 1.023783312193 122.48410273 328.37294860 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.642905866455 0.00000000 0.00000000 N 2 1 0 2.654853282870 113.67829947 0.00000000 C 1 2 3 2.671501072454 132.31182345 5.82946091 C 4 1 2 2.733271315345 108.07898923 357.58583942 C 3 2 1 2.598344123134 119.66338836 353.52913299 N 5 4 1 2.635054840661 131.09307031 184.98427040 C 7 5 4 2.607691248264 104.55411617 180.78810906 N 8 7 5 2.495251504669 114.37696498 354.36885786 C 3 2 1 2.754996747446 118.07528489 184.00346257 O 2 1 3 2.309982236584 123.12310361 179.47588374 O 4 1 2 2.317788017640 122.83600955 176.71583996 H 10 3 2 2.100086057472 110.87418901 76.24286945 H 1 2 3 1.936760010144 112.80272004 180.48891403 H 8 7 5 2.078144914420 120.72552555 178.04927481 H 10 3 2 2.087773767463 108.96522053 317.13883361 H 10 3 2 2.087854898750 108.00111744 195.71010824 H 7 5 4 1.934670080523 122.48410273 328.37294860 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3679 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9629 la=0 lb=0: 1042 shell pairs la=1 lb=0: 1308 shell pairs la=1 lb=1: 435 shell pairs la=2 lb=0: 496 shell pairs la=2 lb=1: 327 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.42 MB left = 4087.58 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.327931105486 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.387e-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 ... 91533 Total number of batches ... 1439 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6511464221298411 0.00e+00 3.69e-04 1.56e-02 3.57e-02 0.700 1.4 2 -600.6535269800594961 -2.38e-03 3.30e-04 1.41e-02 2.76e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6553374328891550 -1.81e-03 2.49e-04 1.05e-02 2.00e-02 0.700 1.1 4 -600.6566122308731792 -1.27e-03 6.05e-04 2.51e-02 1.42e-02 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6595851866575231 -2.97e-03 4.28e-05 1.21e-03 7.88e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -600.6595843763955145 8.10e-07 1.09e-04 3.48e-03 3.57e-04 1.7 7 -600.6595496034060488 3.48e-05 8.58e-05 2.75e-03 1.22e-03 1.3 8 -600.6595881828179699 -3.86e-05 1.18e-05 3.55e-04 6.52e-05 1.2 9 -600.6595877714528342 4.11e-07 8.35e-06 2.65e-04 1.60e-04 1.1 10 -600.6595882644246558 -4.93e-07 3.05e-06 1.15e-04 1.30e-05 1.2 11 -600.6595882311260084 3.33e-08 2.12e-06 8.68e-05 3.38e-05 1.3 12 -600.6595882690526196 -3.79e-08 9.51e-07 3.07e-05 5.58e-06 1.1 13 -600.6595882658468781 3.21e-09 6.46e-07 2.13e-05 1.11e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.65958827006875 Eh -16344.77835 eV Components: Nuclear Repulsion : 699.32793110548550 Eh 19029.68046 eV Electronic Energy : -1299.98751937555426 Eh -35374.45880 eV One Electron Energy: -2204.87823095261047 Eh -59997.78689 eV Two Electron Energy: 904.89071157705609 Eh 24623.32809 eV Virial components: Potential Energy : -1195.85225236641099 Eh -32540.79413 eV Kinetic Energy : 595.19266409634224 Eh 16196.01578 eV Virial Ratio : 2.00918513366092 DFT components: N(Alpha) : 42.999998961320 electrons N(Beta) : 42.999998961320 electrons N(Total) : 85.999997922640 electrons E(X) : -75.950204021087 Eh E(C) : -2.946616526928 Eh E(XC) : -78.896820548015 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.2057e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1275e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4577e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 7.8761e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1056e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2980e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 17.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021747579 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.681335849538 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000288921 0.000233163 -0.000038211 2 C : 0.000396105 -0.000070811 -0.000052202 3 N : 0.000204582 -0.000308258 -0.000066325 4 C : 0.000119399 0.000449465 0.000012454 5 C : -0.000324860 0.000124090 0.000045196 6 C : -0.000574500 0.000028447 0.000068959 7 N : -0.000366192 0.000025793 0.000006899 8 C : -0.000023485 0.000003128 0.000011071 9 N : -0.000429871 -0.000190384 0.000029858 10 C : 0.000118251 -0.000514308 -0.000031151 11 O : 0.000428048 -0.000082643 -0.000053196 12 O : 0.000113710 0.000450746 0.000017444 13 H : 0.000035327 -0.000124185 0.000031203 14 H : 0.000162279 0.000105684 -0.000008355 15 H : -0.000081870 -0.000013391 0.000009472 16 H : 0.000034772 -0.000094991 -0.000024240 17 H : 0.000011250 -0.000126189 -0.000020019 18 H : -0.000111865 0.000104645 0.000061144 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 ... 0.0015109847 RMS gradient ... 0.0002056190 MAX gradient ... 0.0005744998 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.010830023 -0.007912834 -0.000484842 2 C : 0.006213625 0.000862372 0.000800764 3 N : -0.004637538 0.004889529 -0.003771450 4 C : 0.003617162 0.004255625 -0.001071514 5 C : 0.003357325 -0.009284797 0.004365145 6 C : 0.002837419 0.003311404 0.001351125 7 N : -0.008034024 0.014297952 -0.014013686 8 C : 0.011436253 -0.008975592 0.002838170 9 N : -0.005996382 0.000108423 0.001950568 10 C : 0.001395503 -0.000199148 -0.000027080 11 O : 0.000279262 -0.000202025 0.000436369 12 O : -0.000154233 0.000710923 0.000496537 13 H : 0.000095386 0.000041444 0.000734628 14 H : 0.000167878 -0.000437734 0.000302255 15 H : -0.000826371 0.000748561 -0.001151522 16 H : 0.000437449 0.000248410 0.000127867 17 H : -0.000757552 0.000498616 0.000365262 18 H : 0.001398863 -0.002961128 0.006751404 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000231643 0.0001188143 -0.0000812920 Norm of the Cartesian gradient ... 0.0351860865 RMS gradient ... 0.0047882199 MAX gradient ... 0.0142979522 ------- TIMINGS ------- Total SCF gradient time .... 9.957 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.317 sec ( 3.2%) RI-J Coulomb gradient .... 1.724 sec ( 17.3%) XC gradient .... 7.879 sec ( 79.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.681335850 Eh Current gradient norm .... 0.035186086 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 .... 0.905394699 Lowest eigenvalues of augmented Hessian: -0.003831994 0.012304453 0.014120712 0.016826502 0.017151297 Length of the computed step .... 0.468934587 The final length of the internal step .... 0.468934587 Converting the step to Cartesian space: Initial RMS(Int)= 0.0491577017 Transforming coordinates: Iter 0: RMS(Cart)= 0.0514369561 RMS(Int)= 0.9281359573 Iter 5: RMS(Cart)= 0.0000030620 RMS(Int)= 0.0000028393 done Storing new coordinates .... done The predicted energy change is .... -0.002337324 Previously predicted energy change .... -0.003497939 Actually observed energy change .... -0.004200268 Ratio of predicted to observed change .... 1.200783599 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0042002684 0.0000050000 NO RMS gradient 0.0019957482 0.0001000000 NO MAX gradient 0.0062975790 0.0003000000 NO RMS step 0.0491577017 0.0020000000 NO MAX step 0.2004783959 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0105 Max(Angles) 3.72 Max(Dihed) 11.49 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.3986 -0.004008 0.0057 1.4043 2. B(N 2,C 1) 1.4049 -0.001713 0.0009 1.4058 3. B(C 3,N 0) 1.4137 -0.002320 0.0029 1.4166 4. B(C 4,C 3) 1.4464 -0.000103 0.0011 1.4475 5. B(C 5,C 4) 1.3903 -0.002495 0.0042 1.3945 6. B(C 5,N 2) 1.3750 -0.002595 0.0016 1.3765 7. B(N 6,C 4) 1.3944 0.002630 -0.0077 1.3867 8. B(C 7,N 6) 1.3799 0.003932 -0.0105 1.3695 9. B(N 8,C 7) 1.3204 -0.005699 0.0072 1.3276 10. B(N 8,C 5) 1.3726 0.000849 -0.0017 1.3709 11. B(C 9,N 2) 1.4579 -0.000474 0.0004 1.4583 12. B(O 10,C 1) 1.2224 0.000298 -0.0006 1.2218 13. B(O 11,C 3) 1.2265 0.000748 -0.0010 1.2255 14. B(H 12,C 9) 1.1113 0.000678 -0.0011 1.1103 15. B(H 13,N 0) 1.0249 -0.000103 0.0005 1.0254 16. B(H 14,C 7) 1.0997 0.000595 -0.0012 1.0985 17. B(H 15,C 9) 1.1048 0.000157 0.0000 1.1048 18. B(H 16,C 9) 1.1048 0.000392 -0.0007 1.1042 19. B(H 17,N 6) 1.0238 0.000335 -0.0026 1.0211 20. A(C 1,N 0,H 13) 112.80 -0.003554 0.16 112.97 21. A(C 3,N 0,H 13) 114.70 -0.002756 0.18 114.87 22. A(C 1,N 0,C 3) 132.31 0.006298 -0.41 131.90 23. A(N 0,C 1,N 2) 113.68 -0.004585 0.42 114.10 24. A(N 0,C 1,O 10) 123.12 0.002369 -0.29 122.83 25. A(N 2,C 1,O 10) 123.20 0.002219 -0.13 123.06 26. A(C 1,N 2,C 9) 118.08 -0.001991 0.73 118.81 27. A(C 5,N 2,C 9) 121.40 0.000143 0.48 121.88 28. A(C 1,N 2,C 5) 119.66 0.001666 0.16 119.82 29. A(C 4,C 3,O 11) 129.08 0.001524 0.04 129.12 30. A(N 0,C 3,O 11) 122.84 0.002041 -0.31 122.52 31. A(N 0,C 3,C 4) 108.08 -0.003566 0.26 108.34 32. A(C 3,C 4,N 6) 131.09 -0.001356 0.60 131.69 33. A(C 3,C 4,C 5) 123.18 -0.000302 0.08 123.26 34. A(C 5,C 4,N 6) 105.57 0.001626 -0.67 104.90 35. A(N 2,C 5,C 4) 122.77 0.000451 -0.12 122.66 36. A(C 4,C 5,N 8) 111.48 0.000979 -0.06 111.42 37. A(N 2,C 5,N 8) 125.73 -0.001418 0.17 125.90 38. A(C 4,N 6,H 17) 122.48 0.001837 2.81 125.29 39. A(C 7,N 6,H 17) 123.66 0.000695 3.72 127.38 40. A(C 4,N 6,C 7) 104.55 -0.005601 1.59 106.14 41. A(N 6,C 7,N 8) 114.38 0.004768 -0.98 113.39 42. A(N 8,C 7,H 14) 124.78 -0.001542 0.96 125.75 43. A(N 6,C 7,H 14) 120.73 -0.003270 0.29 121.02 44. A(C 5,N 8,C 7) 103.70 -0.001972 0.39 104.09 45. A(H 15,C 9,H 16) 111.63 0.000801 0.13 111.76 46. A(H 12,C 9,H 16) 109.09 0.000343 -0.02 109.06 47. A(N 2,C 9,H 16) 108.00 -0.000929 0.17 108.17 48. A(H 12,C 9,H 15) 108.30 0.000202 -0.13 108.17 49. A(N 2,C 9,H 15) 108.97 -0.000077 -0.09 108.87 50. A(N 2,C 9,H 12) 110.87 -0.000342 -0.07 110.81 51. D(N 2,C 1,N 0,C 3) 5.83 0.000257 -3.73 2.10 52. D(N 2,C 1,N 0,H 13) -179.51 -0.000178 -2.49 -182.00 53. D(O 10,C 1,N 0,H 13) -0.04 0.000169 -2.36 -2.39 54. D(O 10,C 1,N 0,C 3) -174.69 0.000605 -3.60 -178.30 55. D(C 9,N 2,C 1,N 0) -176.00 0.000836 -2.64 -178.64 56. D(C 5,N 2,C 1,N 0) -6.47 -0.000249 3.90 -2.57 57. D(C 5,N 2,C 1,O 10) 174.05 -0.000598 3.77 177.82 58. D(C 9,N 2,C 1,O 10) 4.53 0.000487 -2.78 1.75 59. D(O 11,C 3,N 0,H 13) 2.13 0.000181 1.11 3.25 60. D(O 11,C 3,N 0,C 1) 176.72 -0.000283 2.34 179.05 61. D(C 4,C 3,N 0,C 1) -2.41 -0.000250 1.75 -0.66 62. D(C 4,C 3,N 0,H 13) -177.00 0.000214 0.53 -176.47 63. D(N 6,C 4,C 3,N 0) -175.02 0.000529 -0.38 -175.39 64. D(C 5,C 4,C 3,O 11) -179.30 0.000107 -0.56 -179.86 65. D(C 5,C 4,C 3,N 0) -0.24 0.000072 0.06 -0.18 66. D(N 6,C 4,C 3,O 11) 5.93 0.000564 -1.00 4.93 67. D(N 8,C 5,C 4,N 6) -3.74 -0.001326 1.15 -2.59 68. D(N 2,C 5,C 4,N 6) 174.77 -0.000866 1.21 175.98 69. D(N 2,C 5,C 4,C 3) -1.14 -0.000392 0.82 -0.32 70. D(N 8,C 5,N 2,C 9) -7.74 -0.000079 3.79 -3.95 71. D(N 8,C 5,N 2,C 1) -176.91 0.001264 -3.04 -179.95 72. D(N 8,C 5,C 4,C 3) -179.66 -0.000853 0.77 -178.88 73. D(C 4,C 5,N 2,C 9) 173.96 -0.000649 3.76 177.73 74. D(C 4,C 5,N 2,C 1) 4.80 0.000694 -3.07 1.73 75. D(H 17,N 6,C 4,C 5) 152.91 -0.003425 10.73 163.64 76. D(H 17,N 6,C 4,C 3) -31.63 -0.003873 11.12 -20.50 77. D(C 7,N 6,C 4,C 5) 5.32 0.001463 -0.71 4.61 78. D(C 7,N 6,C 4,C 3) -179.21 0.001015 -0.32 -179.53 79. D(H 14,C 7,N 6,C 4) 178.05 -0.001016 -0.39 177.66 80. D(N 8,C 7,N 6,H 17) -152.72 0.002749 -10.81 -163.53 81. D(N 8,C 7,N 6,C 4) -5.63 -0.001776 0.29 -5.34 82. D(H 14,C 7,N 6,H 17) 30.96 0.003508 -11.49 19.47 83. D(C 5,N 8,C 7,H 14) 179.46 0.000345 1.18 180.64 84. D(C 5,N 8,C 7,N 6) 3.31 0.001199 0.37 3.68 85. D(C 7,N 8,C 5,C 4) 0.40 0.000166 -1.02 -0.62 86. D(C 7,N 8,C 5,N 2) -178.06 -0.000346 -1.05 -179.11 87. D(H 16,C 9,N 2,C 1) -164.29 -0.000676 2.61 -161.68 88. D(H 15,C 9,N 2,C 5) 147.80 0.000633 -3.78 144.02 89. D(H 15,C 9,N 2,C 1) -42.86 -0.000310 2.81 -40.05 90. D(H 12,C 9,N 2,C 5) -93.09 0.000626 -4.04 -97.13 91. D(H 12,C 9,N 2,C 1) 76.24 -0.000317 2.56 78.80 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.090 %) Internal coordinates : 0.000 s ( 0.098 %) B/P matrices and projection : 0.005 s (13.126 %) Hessian update/contruction : 0.031 s (81.968 %) Making the step : 0.001 s ( 2.207 %) Converting the step to Cartesian: 0.000 s ( 0.471 %) Storing new data : 0.000 s ( 0.153 %) Checking convergence : 0.000 s ( 0.193 %) Final printing : 0.001 s ( 1.688 %) Total time : 0.038 s Time for energy+gradient : 28.936 s Time for complete geometry iter : 29.017 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.486816 0.601771 -0.141579 C 1.711345 -0.780676 -0.238888 N 0.543997 -1.559146 -0.152395 C 0.306086 1.355810 0.066036 C -0.808284 0.437556 0.168279 C -0.669658 -0.946006 0.064220 N -2.173628 0.656713 0.288169 C -2.745047 -0.587468 0.351590 N -1.879876 -1.577643 0.171398 C 0.668383 -3.010947 -0.209811 O 2.823858 -1.262090 -0.391633 O 0.309879 2.579010 0.141560 H 0.997633 -3.417545 0.769442 H 2.351547 1.151904 -0.172649 H -3.829029 -0.703106 0.487070 H 1.429451 -3.274899 -0.965927 H -0.321157 -3.431751 -0.460577 H -2.586130 1.530615 0.618144 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.809676 1.137183 -0.267546 1 C 6.0000 0 12.011 3.233974 -1.475264 -0.451432 2 N 7.0000 0 14.007 1.028006 -2.946358 -0.287986 3 C 6.0000 0 12.011 0.578419 2.562110 0.124789 4 C 6.0000 0 12.011 -1.527436 0.826861 0.318001 5 C 6.0000 0 12.011 -1.265471 -1.787692 0.121358 6 N 7.0000 0 14.007 -4.107561 1.241008 0.544561 7 C 6.0000 0 12.011 -5.187387 -1.110153 0.664409 8 N 7.0000 0 14.007 -3.552452 -2.981313 0.323896 9 C 6.0000 0 12.011 1.263061 -5.689866 -0.396485 10 O 8.0000 0 15.999 5.336318 -2.385004 -0.740079 11 O 8.0000 0 15.999 0.585587 4.873622 0.267510 12 H 1.0000 0 1.008 1.885253 -6.458223 1.454034 13 H 1.0000 0 1.008 4.443780 2.176783 -0.326259 14 H 1.0000 0 1.008 -7.235816 -1.328677 0.920428 15 H 1.0000 0 1.008 2.701271 -6.188661 -1.825338 16 H 1.0000 0 1.008 -0.606898 -6.485070 -0.870363 17 H 1.0000 0 1.008 -4.887077 2.892442 1.168123 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.403938078766 0.00000000 0.00000000 N 2 1 0 1.405772695661 114.09316900 0.00000000 C 1 2 3 1.416263731828 131.89408441 2.10312356 C 4 1 2 1.447572290386 108.32558067 359.27322375 C 3 2 1 1.376888717225 119.67194948 357.53668481 N 5 4 1 1.388007770646 131.54382569 184.51273283 C 7 5 4 1.370594138773 105.71023491 180.34165397 N 8 7 5 1.327190814431 113.52793500 354.70912594 C 3 2 1 1.458251037368 118.55901834 181.44823100 O 2 1 3 1.221791909563 122.83897971 179.67275640 O 4 1 2 1.225534916495 122.53762356 178.95896879 H 10 3 2 1.110253695487 110.80378159 78.83522206 H 1 2 3 1.025363748825 113.03778073 177.92605934 H 8 7 5 1.098518653470 120.84126263 177.73513153 H 10 3 2 1.104810771621 108.87832568 319.98700679 H 10 3 2 1.104150053828 108.17519768 198.33142462 H 7 5 4 1.021148972865 124.08343936 339.52570857 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.653058477852 0.00000000 0.00000000 N 2 1 0 2.656525401344 114.09316900 0.00000000 C 1 2 3 2.676350586561 131.89408441 2.10312356 C 4 1 2 2.735515187883 108.32558067 359.27322375 C 3 2 1 2.601942592441 119.67194948 357.53668481 N 5 4 1 2.622954558275 131.54382569 184.51273283 C 7 5 4 2.590047563039 105.71023491 180.34165397 N 8 7 5 2.508027166730 113.52793500 354.70912594 C 3 2 1 2.755695095133 118.55901834 181.44823100 O 2 1 3 2.308852101715 122.83897971 179.67275640 O 4 1 2 2.315925359734 122.53762356 178.95896879 H 10 3 2 2.098075423645 110.80378159 78.83522206 H 1 2 3 1.937656672931 113.03778073 177.92605934 H 8 7 5 2.075899408062 120.84126263 177.73513153 H 10 3 2 2.087789788170 108.87832568 319.98700679 H 10 3 2 2.086541212490 108.17519768 198.33142462 H 7 5 4 1.929691900650 124.08343936 339.52570857 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3673 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9621 la=0 lb=0: 1041 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.819229903784 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.374e-04 Time for diagonalization ... 0.005 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 ... 0.007 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 ... 91537 Total number of batches ... 1437 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6561820201945920 0.00e+00 3.21e-04 1.59e-02 2.91e-02 0.700 1.5 2 -600.6579352856515470 -1.75e-03 2.86e-04 1.44e-02 2.21e-02 0.700 1.3 ***Turning on AO-DIIS*** 3 -600.6592658337845023 -1.33e-03 2.16e-04 1.07e-02 1.57e-02 0.700 1.3 4 -600.6602027874835130 -9.37e-04 5.24e-04 2.55e-02 1.11e-02 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6623876922237741 -2.18e-03 2.81e-05 5.78e-04 3.70e-04 1.3 *** Restarting incremental Fock matrix formation *** 6 -600.6623883280092286 -6.36e-07 5.63e-05 1.67e-03 1.78e-04 1.7 7 -600.6623793214880607 9.01e-06 4.34e-05 1.36e-03 5.91e-04 1.4 8 -600.6623897052670600 -1.04e-05 1.04e-05 2.72e-04 5.03e-05 1.4 9 -600.6623893701773795 3.35e-07 7.04e-06 2.14e-04 9.13e-05 1.4 10 -600.6623897769275118 -4.07e-07 2.08e-06 4.82e-05 9.57e-06 1.4 11 -600.6623897660747389 1.09e-08 1.43e-06 3.99e-05 1.88e-05 1.2 12 -600.6623897773260978 -1.13e-08 7.46e-07 2.23e-05 3.70e-06 1.3 13 -600.6623897721578942 5.17e-09 5.16e-07 1.54e-05 7.74e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66238977916760 Eh -16344.85458 eV Components: Nuclear Repulsion : 698.81922990378416 Eh 19015.83799 eV Electronic Energy : -1299.48161968295176 Eh -35360.69257 eV One Electron Energy: -2203.90442859481527 Eh -59971.28838 eV Two Electron Energy: 904.42280891186351 Eh 24610.59581 eV Virial components: Potential Energy : -1195.82107844849861 Eh -32539.94584 eV Kinetic Energy : 595.15868866933113 Eh 16195.09126 eV Virial Ratio : 2.00924745150263 DFT components: N(Alpha) : 43.000005651053 electrons N(Beta) : 43.000005651053 electrons N(Total) : 86.000011302106 electrons E(X) : -75.947879897031 Eh E(C) : -2.946475224834 Eh E(XC) : -78.894355121865 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.1682e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5380e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.1649e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.6975e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.7437e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4881e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 19 sec Finished LeanSCF after 19.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021716727 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684106505906 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) XC gradient ... done ( 8.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000292595 0.000234892 -0.000033851 2 C : 0.000399647 -0.000068833 -0.000054924 3 N : 0.000206881 -0.000312311 -0.000051889 4 C : 0.000119487 0.000450694 0.000011940 5 C : -0.000301653 0.000137221 0.000046137 6 C : -0.000522736 0.000017491 0.000064889 7 N : -0.000362855 0.000014037 0.000018790 8 C : -0.000101559 -0.000002666 0.000021256 9 N : -0.000428720 -0.000185991 0.000035008 10 C : 0.000118207 -0.000515559 -0.000038222 11 O : 0.000426497 -0.000080796 -0.000062279 12 O : 0.000112847 0.000450520 0.000013055 13 H : 0.000034126 -0.000123338 0.000029045 14 H : 0.000161698 0.000105617 -0.000007962 15 H : -0.000084358 -0.000013558 0.000010088 16 H : 0.000035111 -0.000094835 -0.000025853 17 H : 0.000011041 -0.000126113 -0.000020608 18 H : -0.000116255 0.000113527 0.000045382 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 ... 0.0014931564 RMS gradient ... 0.0002031928 MAX gradient ... 0.0005227361 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.006889972 -0.003764200 -0.001382347 2 C : 0.006353053 -0.000680640 -0.000299116 3 N : -0.003234504 0.001640889 -0.000477323 4 C : 0.001602385 0.005633017 0.000085046 5 C : 0.000245028 -0.005972069 0.004509836 6 C : 0.003634747 0.002227397 0.001137284 7 N : -0.006350595 0.007363908 -0.011271736 8 C : 0.006202983 -0.005163746 0.005093732 9 N : -0.003202662 0.000083259 -0.001899280 10 C : 0.000245408 -0.001344029 -0.001018085 11 O : -0.000713609 0.000325149 -0.000059459 12 O : 0.000700121 -0.001096357 -0.000278422 13 H : 0.000011335 0.000224460 0.000189970 14 H : 0.000793474 -0.000033835 0.001162954 15 H : -0.000412013 0.001680493 -0.000230925 16 H : 0.000413116 0.000416922 0.000377565 17 H : -0.000248193 0.000322291 0.000584346 18 H : 0.000849896 -0.001862908 0.003775960 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000056990 0.0000573768 -0.0000866077 Norm of the Cartesian gradient ... 0.0241682651 RMS gradient ... 0.0032888843 MAX gradient ... 0.0112717365 ------- TIMINGS ------- Total SCF gradient time .... 10.589 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.330 sec ( 3.1%) RI-J Coulomb gradient .... 1.972 sec ( 18.6%) XC gradient .... 8.250 sec ( 77.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.684106506 Eh Current gradient norm .... 0.024168265 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 .... 0.927836125 Lowest eigenvalues of augmented Hessian: -0.002194559 0.009078870 0.014120565 0.016833653 0.017059753 Length of the computed step .... 0.401997823 The final length of the internal step .... 0.401997823 Converting the step to Cartesian space: Initial RMS(Int)= 0.0421408222 Transforming coordinates: Iter 0: RMS(Cart)= 0.0345117358 RMS(Int)= 1.7336312341 Iter 5: RMS(Cart)= 0.0000005467 RMS(Int)= 0.0000005217 done Storing new coordinates .... done The predicted energy change is .... -0.001274602 Previously predicted energy change .... -0.002337324 Actually observed energy change .... -0.002770656 Ratio of predicted to observed change .... 1.185396630 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0027706564 0.0000050000 NO RMS gradient 0.0012430921 0.0001000000 NO MAX gradient 0.0041877297 0.0003000000 NO RMS step 0.0421408222 0.0020000000 NO MAX step 0.1904620381 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0077 Max(Angles) 2.99 Max(Dihed) 10.91 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4039 -0.000635 0.0023 1.4062 2. B(N 2,C 1) 1.4058 0.000393 -0.0015 1.4043 3. B(C 3,N 0) 1.4163 -0.000311 0.0007 1.4169 4. B(C 4,C 3) 1.4476 0.001557 -0.0020 1.4456 5. B(C 5,C 4) 1.3944 -0.000792 0.0031 1.3975 6. B(C 5,N 2) 1.3769 -0.000830 0.0011 1.3779 7. B(N 6,C 4) 1.3880 0.002151 -0.0077 1.3803 8. B(C 7,N 6) 1.3706 0.001020 -0.0074 1.3632 9. B(N 8,C 7) 1.3272 -0.002058 0.0052 1.3324 10. B(N 8,C 5) 1.3693 0.001116 -0.0040 1.3654 11. B(C 9,N 2) 1.4583 0.000408 -0.0011 1.4571 12. B(O 10,C 1) 1.2218 -0.000771 0.0003 1.2221 13. B(O 11,C 3) 1.2255 -0.001109 0.0004 1.2259 14. B(H 12,C 9) 1.1103 0.000089 -0.0003 1.1100 15. B(H 13,N 0) 1.0254 0.000616 -0.0011 1.0242 16. B(H 14,C 7) 1.0985 0.000201 -0.0009 1.0976 17. B(H 15,C 9) 1.1048 -0.000073 0.0004 1.1052 18. B(H 16,C 9) 1.1042 -0.000034 -0.0000 1.1041 19. B(H 17,N 6) 1.0211 -0.000718 -0.0005 1.0207 20. A(C 1,N 0,H 13) 113.04 -0.002402 0.39 113.43 21. A(C 3,N 0,H 13) 114.95 -0.001806 0.35 115.30 22. A(C 1,N 0,C 3) 131.89 0.004188 -0.66 131.24 23. A(N 0,C 1,N 2) 114.09 -0.003104 0.61 114.71 24. A(N 0,C 1,O 10) 122.84 0.001534 -0.35 122.49 25. A(N 2,C 1,O 10) 123.07 0.001571 -0.23 122.84 26. A(C 1,N 2,C 9) 118.56 -0.000828 0.25 118.80 27. A(C 5,N 2,C 9) 121.65 0.000300 0.03 121.68 28. A(C 1,N 2,C 5) 119.67 0.000514 -0.02 119.65 29. A(C 4,C 3,O 11) 129.14 0.001956 -0.19 128.95 30. A(N 0,C 3,O 11) 122.54 0.000283 -0.10 122.44 31. A(N 0,C 3,C 4) 108.33 -0.002239 0.31 108.64 32. A(C 3,C 4,N 6) 131.54 -0.000534 0.43 131.97 33. A(C 3,C 4,C 5) 123.20 -0.000868 0.21 123.41 34. A(C 5,C 4,N 6) 105.12 0.001367 -0.60 104.53 35. A(N 2,C 5,C 4) 122.77 0.001508 -0.28 122.48 36. A(C 4,C 5,N 8) 111.35 -0.000463 0.11 111.45 37. A(N 2,C 5,N 8) 125.87 -0.001044 0.23 126.10 38. A(C 4,N 6,H 17) 124.08 0.001185 1.92 126.00 39. A(C 7,N 6,H 17) 126.41 0.000492 2.99 129.39 40. A(C 4,N 6,C 7) 105.71 -0.003005 1.22 106.93 41. A(N 6,C 7,N 8) 113.53 0.002444 -0.84 112.68 42. A(N 8,C 7,H 14) 125.55 0.000534 0.37 125.92 43. A(N 6,C 7,H 14) 120.84 -0.003052 0.52 121.37 44. A(C 5,N 8,C 7) 104.04 -0.000579 0.21 104.26 45. A(H 15,C 9,H 16) 111.77 0.000874 -0.10 111.67 46. A(H 12,C 9,H 16) 109.06 0.000064 0.02 109.08 47. A(N 2,C 9,H 16) 108.18 -0.000310 0.08 108.26 48. A(H 12,C 9,H 15) 108.17 0.000157 -0.07 108.10 49. A(N 2,C 9,H 15) 108.88 -0.000310 0.00 108.88 50. A(N 2,C 9,H 12) 110.80 -0.000480 0.06 110.87 51. D(N 2,C 1,N 0,C 3) 2.10 -0.000022 -3.08 -0.98 52. D(N 2,C 1,N 0,H 13) 177.93 -0.000530 -0.50 177.42 53. D(O 10,C 1,N 0,H 13) -2.40 -0.000411 0.15 -2.26 54. D(O 10,C 1,N 0,C 3) -178.22 0.000097 -2.44 -180.66 55. D(C 9,N 2,C 1,N 0) -178.55 0.000233 -1.76 -180.31 56. D(C 5,N 2,C 1,N 0) -2.46 0.000001 3.25 0.78 57. D(C 5,N 2,C 1,O 10) 177.86 -0.000118 2.60 180.47 58. D(C 9,N 2,C 1,O 10) 1.78 0.000114 -2.40 -0.63 59. D(O 11,C 3,N 0,H 13) 3.20 0.000650 -1.32 1.88 60. D(O 11,C 3,N 0,C 1) 178.96 0.000120 1.28 180.24 61. D(C 4,C 3,N 0,C 1) -0.73 -0.000062 1.55 0.83 62. D(C 4,C 3,N 0,H 13) -176.49 0.000467 -1.05 -177.54 63. D(N 6,C 4,C 3,N 0) -175.49 0.000742 -1.69 -177.17 64. D(C 5,C 4,C 3,O 11) -179.91 -0.000038 0.04 -179.88 65. D(C 5,C 4,C 3,N 0) -0.25 0.000152 -0.26 -0.51 66. D(N 6,C 4,C 3,O 11) 4.85 0.000552 -1.39 3.46 67. D(N 8,C 5,C 4,N 6) -2.53 -0.000809 1.02 -1.52 68. D(N 2,C 5,C 4,N 6) 175.97 -0.000786 2.05 178.02 69. D(N 2,C 5,C 4,C 3) -0.34 -0.000275 0.90 0.56 70. D(N 8,C 5,N 2,C 9) -3.94 0.000002 3.86 -0.08 71. D(N 8,C 5,N 2,C 1) -179.90 0.000287 -1.34 -181.24 72. D(N 8,C 5,C 4,C 3) -178.84 -0.000298 -0.13 -178.97 73. D(C 4,C 5,N 2,C 9) 177.78 -0.000042 2.63 180.41 74. D(C 4,C 5,N 2,C 1) 1.82 0.000243 -2.57 -0.75 75. D(H 17,N 6,C 4,C 5) 163.66 -0.001683 8.63 172.29 76. D(H 17,N 6,C 4,C 3) -20.47 -0.002262 9.88 -10.59 77. D(C 7,N 6,C 4,C 5) 4.47 0.001817 -2.96 1.52 78. D(C 7,N 6,C 4,C 3) -179.66 0.001238 -1.71 -181.36 79. D(H 14,C 7,N 6,C 4) 177.74 -0.001160 0.56 178.29 80. D(N 8,C 7,N 6,H 17) -163.84 0.000884 -7.40 -171.24 81. D(N 8,C 7,N 6,C 4) -5.29 -0.002561 4.06 -1.23 82. D(H 14,C 7,N 6,H 17) 19.19 0.002285 -10.91 8.27 83. D(C 5,N 8,C 7,H 14) -179.55 0.000545 -0.01 -179.56 84. D(C 5,N 8,C 7,N 6) 3.65 0.002147 -3.46 0.19 85. D(C 7,N 8,C 5,C 4) -0.56 -0.000713 1.49 0.93 86. D(C 7,N 8,C 5,N 2) -179.00 -0.000784 0.40 -178.60 87. D(H 16,C 9,N 2,C 1) -161.67 -0.000532 2.15 -159.52 88. D(H 15,C 9,N 2,C 5) 143.98 0.000386 -3.06 140.92 89. D(H 15,C 9,N 2,C 1) -40.01 0.000156 2.07 -37.94 90. D(H 12,C 9,N 2,C 5) -97.17 0.000098 -3.09 -100.27 91. D(H 12,C 9,N 2,C 1) 78.84 -0.000132 2.03 80.87 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.044 %) Internal coordinates : 0.000 s ( 0.063 %) B/P matrices and projection : 0.004 s ( 4.545 %) Hessian update/contruction : 0.074 s (93.051 %) Making the step : 0.001 s ( 1.125 %) Converting the step to Cartesian: 0.000 s ( 0.182 %) Storing new data : 0.000 s ( 0.075 %) Checking convergence : 0.000 s ( 0.078 %) Final printing : 0.001 s ( 0.835 %) Total time : 0.079 s Time for energy+gradient : 31.258 s Time for complete geometry iter : 31.368 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.492367 0.605274 -0.125045 C 1.707552 -0.779848 -0.233499 N 0.549748 -1.564025 -0.107453 C 0.305172 1.353037 0.071941 C -0.806726 0.435371 0.181748 C -0.669227 -0.951699 0.087759 N -2.164574 0.647196 0.326313 C -2.748977 -0.586019 0.346337 N -1.873791 -1.579822 0.202966 C 0.669292 -3.012485 -0.212051 O 2.816457 -1.259713 -0.416477 O 0.303143 2.577106 0.139486 H 1.015048 -3.451005 0.747210 H 2.353822 1.156793 -0.177477 H -3.832891 -0.699561 0.476931 H 1.416694 -3.254463 -0.989484 H -0.324652 -3.424602 -0.459787 H -2.592269 1.550570 0.533030 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.820164 1.143801 -0.236301 1 C 6.0000 0 12.011 3.226806 -1.473700 -0.441249 2 N 7.0000 0 14.007 1.038873 -2.955578 -0.203057 3 C 6.0000 0 12.011 0.576691 2.556870 0.135950 4 C 6.0000 0 12.011 -1.524491 0.822731 0.343454 5 C 6.0000 0 12.011 -1.264656 -1.798451 0.165841 6 N 7.0000 0 14.007 -4.090452 1.223024 0.616643 7 C 6.0000 0 12.011 -5.194814 -1.107416 0.654481 8 N 7.0000 0 14.007 -3.540953 -2.985431 0.383551 9 C 6.0000 0 12.011 1.264778 -5.692771 -0.400718 10 O 8.0000 0 15.999 5.322333 -2.380513 -0.787028 11 O 8.0000 0 15.999 0.572857 4.870025 0.263590 12 H 1.0000 0 1.008 1.918162 -6.521454 1.412023 13 H 1.0000 0 1.008 4.448078 2.186022 -0.335383 14 H 1.0000 0 1.008 -7.243114 -1.321978 0.901268 15 H 1.0000 0 1.008 2.677163 -6.150043 -1.869853 16 H 1.0000 0 1.008 -0.613503 -6.471560 -0.868871 17 H 1.0000 0 1.008 -4.898678 2.930153 1.007280 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405926680434 0.00000000 0.00000000 N 2 1 0 1.404040890929 114.65229344 0.00000000 C 1 2 3 1.416822460830 131.21908419 359.01989542 C 4 1 2 1.445851395456 108.66136853 0.80806889 C 3 2 1 1.378023797252 119.60305516 0.82010007 N 5 4 1 1.381853960264 131.78363754 182.80989653 C 7 5 4 1.364825629546 106.48570214 178.61577913 N 8 7 5 1.331971855398 113.03174032 358.93655565 C 3 2 1 1.457144099653 118.75655635 179.70596470 O 2 1 3 1.222056586083 122.49959238 180.33568513 O 4 1 2 1.225932643605 122.41310452 180.21823722 H 10 3 2 1.109968057495 110.86941467 80.86756066 H 1 2 3 1.024220359714 113.44241229 177.40127679 H 8 7 5 1.097640550026 121.20127520 178.53137862 H 10 3 2 1.105244056962 108.88088031 322.05955635 H 10 3 2 1.104145865992 108.25670654 200.47886108 H 7 5 4 1.020655991839 124.65435147 349.44789415 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656816390394 0.00000000 0.00000000 N 2 1 0 2.653252764682 114.65229344 0.00000000 C 1 2 3 2.677406431357 131.21908419 359.01989542 C 4 1 2 2.732263167761 108.66136853 0.80806889 C 3 2 1 2.604087582833 119.60305516 0.82010007 N 5 4 1 2.611325541973 131.78363754 182.80989653 C 7 5 4 2.579146660398 106.48570214 178.61577913 N 8 7 5 2.517062024792 113.03174032 358.93655565 C 3 2 1 2.753603286003 118.75655635 179.70596470 O 2 1 3 2.309352267852 122.49959238 180.33568513 O 4 1 2 2.316676955047 122.41310452 180.21823722 H 10 3 2 2.097535646067 110.86941467 80.86756066 H 1 2 3 1.935495980647 113.44241229 177.40127679 H 8 7 5 2.074240033037 121.20127520 178.53137862 H 10 3 2 2.088608578803 108.88088031 322.05955635 H 10 3 2 2.086533298627 108.25670654 200.47886108 H 7 5 4 1.928760301521 124.65435147 349.44789415 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3673 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9625 la=0 lb=0: 1042 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.088881872061 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.268e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.007 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 ... 91519 Total number of batches ... 1438 Average number of points per batch ... 63 Average number of grid points per atom ... 5084 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6595241884405141 0.00e+00 2.71e-04 1.24e-02 2.32e-02 0.700 1.5 2 -600.6607174599879500 -1.19e-03 2.44e-04 1.12e-02 1.76e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6616230987737026 -9.06e-04 1.86e-04 8.27e-03 1.25e-02 0.700 1.1 4 -600.6622603465638122 -6.37e-04 4.53e-04 1.98e-02 8.85e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6637452563790021 -1.48e-03 2.25e-05 5.47e-04 3.55e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -600.6637454432124059 -1.87e-07 5.02e-05 1.53e-03 1.71e-04 1.7 7 -600.6637374933458204 7.95e-06 3.86e-05 1.18e-03 5.81e-04 1.3 8 -600.6637465256486621 -9.03e-06 8.39e-06 2.27e-04 4.43e-05 1.3 9 -600.6637463112975865 2.14e-07 6.17e-06 1.69e-04 1.32e-04 1.3 10 -600.6637465590832790 -2.48e-07 2.27e-06 8.36e-05 1.09e-05 1.2 11 -600.6637465531636053 5.92e-09 1.45e-06 5.84e-05 1.97e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66374656341748 Eh -16344.89150 eV Components: Nuclear Repulsion : 699.08888187206128 Eh 19023.17560 eV Electronic Energy : -1299.75262843547875 Eh -35368.06710 eV One Electron Energy: -2204.45702341901733 Eh -59986.32525 eV Two Electron Energy: 904.70439498353858 Eh 24618.25816 eV Virial components: Potential Energy : -1195.82642187721717 Eh -32540.09125 eV Kinetic Energy : 595.16267531379970 Eh 16195.19974 eV Virial Ratio : 2.00924297083435 DFT components: N(Alpha) : 43.000009153282 electrons N(Beta) : 43.000009153282 electrons N(Total) : 86.000018306564 electrons E(X) : -75.952245144622 Eh E(C) : -2.946928921060 Eh E(XC) : -78.899174065682 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.9197e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8382e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4531e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.5546e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9675e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4141e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021721794 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685468356955 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.8 sec) XC gradient ... done ( 7.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000295229 0.000235816 -0.000028553 2 C : 0.000398360 -0.000068043 -0.000058212 3 N : 0.000208349 -0.000314751 -0.000040551 4 C : 0.000118819 0.000450728 0.000010016 5 C : -0.000296362 0.000139597 0.000046959 6 C : -0.000524347 0.000022772 0.000065310 7 N : -0.000354716 0.000001579 0.000034086 8 C : -0.000111128 -0.000007143 0.000019056 9 N : -0.000427450 -0.000183518 0.000043799 10 C : 0.000117800 -0.000514959 -0.000043612 11 O : 0.000425521 -0.000080617 -0.000068327 12 O : 0.000111545 0.000450965 0.000010289 13 H : 0.000033549 -0.000122672 0.000027442 14 H : 0.000161945 0.000106319 -0.000011293 15 H : -0.000085296 -0.000013507 0.000009297 16 H : 0.000035766 -0.000094735 -0.000027041 17 H : 0.000010795 -0.000126317 -0.000020931 18 H : -0.000118379 0.000118485 0.000032264 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 ... 0.0014922904 RMS gradient ... 0.0002030750 MAX gradient ... 0.0005243469 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001963726 -0.000835706 -0.000511593 2 C : 0.003007323 -0.001150489 -0.001902195 3 N : -0.001178155 -0.000195440 0.001875041 4 C : -0.000516539 0.003739220 -0.001089421 5 C : -0.001956331 -0.002148030 0.002751266 6 C : 0.001086198 0.000162981 -0.001231072 7 N : -0.003165759 0.001575821 -0.003553871 8 C : 0.002424648 -0.001621889 -0.001454832 9 N : 0.001575513 0.000457026 0.001826433 10 C : -0.000493354 -0.000665755 -0.001180076 11 O : -0.001151709 0.000529674 0.000266505 12 O : 0.001025174 -0.001422812 0.000024492 13 H : 0.000037328 0.000174952 0.000086424 14 H : 0.000192299 -0.000200172 0.001102265 15 H : -0.000089875 0.001724886 0.000121544 16 H : 0.000405410 0.000415627 0.000249318 17 H : -0.000081492 0.000165991 0.000414690 18 H : 0.000843047 -0.000705886 0.002205083 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000266165 0.0000287629 -0.0001064865 Norm of the Cartesian gradient ... 0.0108415956 RMS gradient ... 0.0014753543 MAX gradient ... 0.0037392195 ------- TIMINGS ------- Total SCF gradient time .... 9.733 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.306 sec ( 3.1%) RI-J Coulomb gradient .... 1.787 sec ( 18.4%) XC gradient .... 7.602 sec ( 78.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.685468357 Eh Current gradient norm .... 0.010841596 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 .... 0.973199906 Lowest eigenvalues of augmented Hessian: -0.000644253 0.007039226 0.014121294 0.016834323 0.017233411 Length of the computed step .... 0.236293428 The final length of the internal step .... 0.236293428 Converting the step to Cartesian space: Initial RMS(Int)= 0.0247702817 Transforming coordinates: Iter 0: RMS(Cart)= 0.0207860104 RMS(Int)= 0.9273118376 Iter 5: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000210 done Storing new coordinates .... done The predicted energy change is .... -0.000340112 Previously predicted energy change .... -0.001274602 Actually observed energy change .... -0.001361851 Ratio of predicted to observed change .... 1.068451923 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013618510 0.0000050000 NO RMS gradient 0.0006972170 0.0001000000 NO MAX gradient 0.0023215922 0.0003000000 NO RMS step 0.0247702817 0.0020000000 NO MAX step 0.1111731007 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0024 Max(Angles) 0.80 Max(Dihed) 6.37 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4059 0.000387 0.0004 1.4063 2. B(N 2,C 1) 1.4040 -0.000017 -0.0005 1.4036 3. B(C 3,N 0) 1.4168 0.000478 -0.0005 1.4163 4. B(C 4,C 3) 1.4459 0.001119 -0.0019 1.4440 5. B(C 5,C 4) 1.3970 0.000174 0.0012 1.3982 6. B(C 5,N 2) 1.3780 -0.000735 0.0017 1.3797 7. B(N 6,C 4) 1.3819 -0.000150 -0.0022 1.3796 8. B(C 7,N 6) 1.3648 -0.001159 -0.0013 1.3635 9. B(N 8,C 7) 1.3320 -0.000046 0.0024 1.3343 10. B(N 8,C 5) 1.3634 -0.001424 -0.0006 1.3627 11. B(C 9,N 2) 1.4571 -0.000071 -0.0001 1.4570 12. B(O 10,C 1) 1.2221 -0.001293 0.0009 1.2230 13. B(O 11,C 3) 1.2259 -0.001421 0.0009 1.2269 14. B(H 12,C 9) 1.1100 0.000017 -0.0003 1.1097 15. B(H 13,N 0) 1.0242 -0.000003 -0.0002 1.0240 16. B(H 14,C 7) 1.0976 -0.000075 -0.0002 1.0974 17. B(H 15,C 9) 1.1052 0.000009 0.0001 1.1053 18. B(H 16,C 9) 1.1041 -0.000083 0.0001 1.1042 19. B(H 17,N 6) 1.0207 -0.000532 0.0004 1.0211 20. A(C 1,N 0,H 13) 113.44 -0.000993 0.37 113.81 21. A(C 3,N 0,H 13) 115.32 -0.000723 0.32 115.64 22. A(C 1,N 0,C 3) 131.22 0.001710 -0.63 130.59 23. A(N 0,C 1,N 2) 114.65 -0.001173 0.31 114.97 24. A(N 0,C 1,O 10) 122.50 0.000552 -0.24 122.26 25. A(N 2,C 1,O 10) 122.85 0.000618 -0.19 122.66 26. A(C 1,N 2,C 9) 118.76 -0.000132 -0.04 118.71 27. A(C 5,N 2,C 9) 121.63 0.000229 -0.19 121.44 28. A(C 1,N 2,C 5) 119.60 -0.000101 -0.18 119.43 29. A(C 4,C 3,O 11) 128.92 0.001645 -0.30 128.62 30. A(N 0,C 3,O 11) 122.41 -0.000657 0.06 122.47 31. A(N 0,C 3,C 4) 108.66 -0.000990 0.23 108.89 32. A(C 3,C 4,N 6) 131.78 0.000066 0.12 131.90 33. A(C 3,C 4,C 5) 123.32 -0.000933 0.19 123.52 34. A(C 5,C 4,N 6) 104.83 0.000858 -0.28 104.55 35. A(N 2,C 5,C 4) 122.53 0.001481 -0.34 122.20 36. A(C 4,C 5,N 8) 111.39 -0.000553 0.08 111.47 37. A(N 2,C 5,N 8) 126.07 -0.000926 0.24 126.31 38. A(C 4,N 6,H 17) 124.65 0.000305 0.35 125.01 39. A(C 7,N 6,H 17) 128.12 0.000786 0.80 128.93 40. A(C 4,N 6,C 7) 106.49 -0.001255 0.57 107.05 41. A(N 6,C 7,N 8) 113.03 0.001057 -0.42 112.61 42. A(N 8,C 7,H 14) 125.77 0.001260 -0.13 125.63 43. A(N 6,C 7,H 14) 121.20 -0.002322 0.57 121.77 44. A(C 5,N 8,C 7) 104.23 -0.000115 0.15 104.38 45. A(H 15,C 9,H 16) 111.67 0.000716 -0.25 111.42 46. A(H 12,C 9,H 16) 109.08 -0.000015 0.01 109.09 47. A(N 2,C 9,H 16) 108.26 -0.000037 0.03 108.28 48. A(H 12,C 9,H 15) 108.10 0.000143 -0.02 108.09 49. A(N 2,C 9,H 15) 108.88 -0.000461 0.10 108.98 50. A(N 2,C 9,H 12) 110.87 -0.000349 0.12 110.99 51. D(N 2,C 1,N 0,C 3) -0.98 -0.000425 -0.12 -1.10 52. D(N 2,C 1,N 0,H 13) 177.40 -0.000758 2.24 179.64 53. D(O 10,C 1,N 0,H 13) -2.26 -0.000306 0.89 -1.37 54. D(O 10,C 1,N 0,C 3) 179.36 0.000027 -1.46 177.89 55. D(C 9,N 2,C 1,N 0) 179.71 0.000105 -1.25 178.46 56. D(C 5,N 2,C 1,N 0) 0.82 0.000377 0.34 1.16 57. D(C 5,N 2,C 1,O 10) -179.52 -0.000077 1.67 -177.84 58. D(C 9,N 2,C 1,O 10) -0.63 -0.000349 0.09 -0.54 59. D(O 11,C 3,N 0,H 13) 1.86 0.000349 -1.43 0.43 60. D(O 11,C 3,N 0,C 1) -179.78 0.000008 0.95 -178.83 61. D(C 4,C 3,N 0,C 1) 0.81 0.000218 -0.06 0.75 62. D(C 4,C 3,N 0,H 13) -177.55 0.000559 -2.44 -179.99 63. D(N 6,C 4,C 3,N 0) -177.19 0.000245 -0.99 -178.18 64. D(C 5,C 4,C 3,O 11) -179.90 0.000277 -0.97 -180.87 65. D(C 5,C 4,C 3,N 0) -0.54 0.000030 0.10 -0.44 66. D(N 6,C 4,C 3,O 11) 3.45 0.000492 -2.07 1.38 67. D(N 8,C 5,C 4,N 6) -1.54 -0.000470 1.19 -0.35 68. D(N 2,C 5,C 4,N 6) 178.00 -0.000166 1.11 179.10 69. D(N 2,C 5,C 4,C 3) 0.58 0.000007 0.25 0.83 70. D(N 8,C 5,N 2,C 9) -0.09 0.000405 0.98 0.88 71. D(N 8,C 5,N 2,C 1) 178.76 0.000121 -0.70 178.06 72. D(N 8,C 5,C 4,C 3) -178.96 -0.000297 0.33 -178.62 73. D(C 4,C 5,N 2,C 9) -179.56 0.000050 1.10 -178.46 74. D(C 4,C 5,N 2,C 1) -0.71 -0.000234 -0.57 -1.28 75. D(H 17,N 6,C 4,C 5) 172.34 -0.000824 5.42 177.76 76. D(H 17,N 6,C 4,C 3) -10.55 -0.001052 6.37 -4.18 77. D(C 7,N 6,C 4,C 5) 1.51 0.000130 -0.74 0.78 78. D(C 7,N 6,C 4,C 3) 178.62 -0.000098 0.22 178.83 79. D(H 14,C 7,N 6,C 4) 178.53 -0.000445 0.85 179.38 80. D(N 8,C 7,N 6,H 17) -171.47 0.001314 -6.22 -177.69 81. D(N 8,C 7,N 6,C 4) -1.06 0.000246 0.15 -0.91 82. D(H 14,C 7,N 6,H 17) 8.12 0.000623 -5.53 2.60 83. D(C 5,N 8,C 7,H 14) -179.47 0.000236 0.06 -179.40 84. D(C 5,N 8,C 7,N 6) 0.11 -0.000510 0.59 0.70 85. D(C 7,N 8,C 5,C 4) 0.91 0.000590 -1.16 -0.25 86. D(C 7,N 8,C 5,N 2) -178.61 0.000259 -1.04 -179.65 87. D(H 16,C 9,N 2,C 1) -159.52 -0.000202 0.71 -158.81 88. D(H 15,C 9,N 2,C 5) 140.92 0.000087 -1.13 139.79 89. D(H 15,C 9,N 2,C 1) -37.94 0.000369 0.48 -37.46 90. D(H 12,C 9,N 2,C 5) -100.27 -0.000233 -1.01 -101.28 91. D(H 12,C 9,N 2,C 1) 80.87 0.000048 0.60 81.47 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.151 %) Internal coordinates : 0.000 s ( 0.141 %) B/P matrices and projection : 0.001 s ( 3.512 %) Hessian update/contruction : 0.026 s (89.667 %) Making the step : 0.001 s ( 3.032 %) Converting the step to Cartesian: 0.000 s ( 0.868 %) Storing new data : 0.000 s ( 0.199 %) Checking convergence : 0.000 s ( 0.230 %) Final printing : 0.001 s ( 2.202 %) Total time : 0.029 s Time for energy+gradient : 27.095 s Time for complete geometry iter : 27.163 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.498171 0.607862 -0.110161 C 1.707436 -0.779011 -0.214872 N 0.552180 -1.565931 -0.087891 C 0.306895 1.349485 0.082799 C -0.804232 0.433401 0.188882 C -0.670834 -0.955042 0.097289 N -2.159034 0.643972 0.347197 C -2.751550 -0.584545 0.359885 N -1.877026 -1.579365 0.200358 C 0.670136 -3.012564 -0.215600 O 2.813608 -1.258685 -0.419636 O 0.295627 2.575260 0.133324 H 1.015943 -3.468622 0.735131 H 2.354579 1.162139 -0.198931 H -3.835502 -0.701096 0.485574 H 1.414973 -3.244792 -0.998595 H -0.323869 -3.419987 -0.471045 H -2.591311 1.559628 0.478741 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.831133 1.148693 -0.208174 1 C 6.0000 0 12.011 3.226587 -1.472118 -0.406048 2 N 7.0000 0 14.007 1.043469 -2.959180 -0.166090 3 C 6.0000 0 12.011 0.579948 2.550157 0.156467 4 C 6.0000 0 12.011 -1.519779 0.819008 0.356935 5 C 6.0000 0 12.011 -1.267693 -1.804767 0.183850 6 N 7.0000 0 14.007 -4.079984 1.216931 0.656107 7 C 6.0000 0 12.011 -5.199676 -1.104631 0.680085 8 N 7.0000 0 14.007 -3.547066 -2.984568 0.378621 9 C 6.0000 0 12.011 1.266373 -5.692921 -0.407425 10 O 8.0000 0 15.999 5.316949 -2.378571 -0.792998 11 O 8.0000 0 15.999 0.558653 4.866536 0.251946 12 H 1.0000 0 1.008 1.919854 -6.554746 1.389196 13 H 1.0000 0 1.008 4.449509 2.196124 -0.375926 14 H 1.0000 0 1.008 -7.248048 -1.324880 0.917602 15 H 1.0000 0 1.008 2.673911 -6.131769 -1.887072 16 H 1.0000 0 1.008 -0.612025 -6.462839 -0.890146 17 H 1.0000 0 1.008 -4.896869 2.947269 0.904690 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406475719589 0.00000000 0.00000000 N 2 1 0 1.403560755432 115.06491629 0.00000000 C 1 2 3 1.416465928173 130.65857480 358.89599324 C 4 1 2 1.443976616207 108.96567129 0.69456419 C 3 2 1 1.379579889552 119.57472617 1.24533968 N 5 4 1 1.380178604879 131.83426936 181.76829128 C 7 5 4 1.363998006537 106.86166740 178.79065039 N 8 7 5 1.334131629009 112.68999081 359.04968398 C 3 2 1 1.457041907383 118.82203271 178.52903431 O 2 1 3 1.222960368569 122.26261240 179.05300194 O 4 1 2 1.226867948286 122.44170494 181.09532679 H 10 3 2 1.109712182649 110.98778709 81.47666848 H 1 2 3 1.023981123296 113.75706630 179.58229109 H 8 7 5 1.097421431591 121.72112509 179.31553361 H 10 3 2 1.105347924188 108.97978357 322.54997989 H 10 3 2 1.104215427685 108.28450298 201.19249069 H 7 5 4 1.021074345331 124.55278987 355.76492574 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.657853924033 0.00000000 0.00000000 N 2 1 0 2.652345440086 115.06491629 0.00000000 C 1 2 3 2.676732682278 130.65857480 358.89599324 C 4 1 2 2.728720348417 108.96567129 0.69456419 C 3 2 1 2.607028171118 119.57472617 1.24533968 N 5 4 1 2.608159579118 131.83426936 181.76829128 C 7 5 4 2.577582679570 106.86166740 178.79065039 N 8 7 5 2.521143405429 112.68999081 359.04968398 C 3 2 1 2.753410170601 118.82203271 178.52903431 O 2 1 3 2.311060169236 122.26261240 179.05300194 O 4 1 2 2.318444424747 122.44170494 181.09532679 H 10 3 2 2.097052112683 110.98778709 81.47666848 H 1 2 3 1.935043889335 113.75706630 179.58229109 H 8 7 5 2.073825959202 121.72112509 179.31553361 H 10 3 2 2.088804859413 108.97978357 322.54997989 H 10 3 2 2.086664751175 108.28450298 201.19249069 H 7 5 4 1.929550875049 124.55278987 355.76492574 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3672 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9620 la=0 lb=0: 1041 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.080005749396 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.225e-04 Time for diagonalization ... 0.005 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 ... 91541 Total number of batches ... 1439 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 1.0 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: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6626737315949640 0.00e+00 1.78e-04 7.55e-03 1.44e-02 0.700 1.5 2 -600.6630706885320024 -3.97e-04 1.60e-04 6.74e-03 1.06e-02 0.700 1.3 ***Turning on AO-DIIS*** 3 -600.6633709460041928 -3.00e-04 1.20e-04 4.99e-03 7.53e-03 0.700 1.1 4 -600.6635821507314859 -2.11e-04 2.92e-04 1.19e-02 5.32e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6640753563516455 -4.93e-04 2.03e-05 5.05e-04 3.52e-04 1.2 *** Restarting incremental Fock matrix formation *** 6 -600.6640750610491750 2.95e-07 5.51e-05 1.64e-03 1.73e-04 1.3 7 -600.6640657988979228 9.26e-06 4.34e-05 1.32e-03 6.09e-04 1.2 8 -600.6640760709925644 -1.03e-05 5.53e-06 1.19e-04 2.90e-05 1.3 9 -600.6640759770806426 9.39e-08 3.98e-06 8.53e-05 8.16e-05 1.2 10 -600.6640760856706720 -1.09e-07 1.47e-06 4.65e-05 7.94e-06 1.3 11 -600.6640760876015293 -1.93e-09 9.61e-07 2.83e-05 1.39e-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 : -600.66407608988209 Eh -16344.90047 eV Components: Nuclear Repulsion : 699.08000574939581 Eh 19022.93406 eV Electronic Energy : -1299.74408183927790 Eh -35367.83453 eV One Electron Energy: -2204.44685614565333 Eh -59986.04859 eV Two Electron Energy: 904.70277430637555 Eh 24618.21405 eV Virial components: Potential Energy : -1195.81753061017071 Eh -32539.84930 eV Kinetic Energy : 595.15345452028873 Eh 16194.94883 eV Virial Ratio : 2.00925916085631 DFT components: N(Alpha) : 43.000011546980 electrons N(Beta) : 43.000011546980 electrons N(Total) : 86.000023093961 electrons E(X) : -75.951068752126 Eh E(C) : -2.946851530510 Eh E(XC) : -78.897920282636 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9309e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8254e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.6075e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.5228e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3915e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.5818e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021721386 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685797475657 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297746 0.000236062 -0.000022136 2 C : 0.000398805 -0.000067422 -0.000056047 3 N : 0.000209051 -0.000315877 -0.000036895 4 C : 0.000118925 0.000450321 0.000010347 5 C : -0.000286343 0.000146054 0.000047331 6 C : -0.000511565 0.000020832 0.000066202 7 N : -0.000352553 -0.000001271 0.000042199 8 C : -0.000135114 -0.000011154 0.000020637 9 N : -0.000428528 -0.000182711 0.000042380 10 C : 0.000117858 -0.000514992 -0.000046979 11 O : 0.000425215 -0.000080679 -0.000069815 12 O : 0.000110049 0.000451312 0.000007759 13 H : 0.000033141 -0.000122508 0.000026576 14 H : 0.000161384 0.000106701 -0.000016124 15 H : -0.000086136 -0.000013659 0.000009667 16 H : 0.000036077 -0.000094593 -0.000027609 17 H : 0.000010663 -0.000126295 -0.000021683 18 H : -0.000118677 0.000119880 0.000024190 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 ... 0.0014890959 RMS gradient ... 0.0002026403 MAX gradient ... 0.0005149921 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000802992 0.000645758 -0.001001783 2 C : 0.000495678 -0.000730807 0.001396325 3 N : 0.000315234 -0.000851434 0.001561581 4 C : -0.001117093 0.000935276 0.000573052 5 C : -0.001414236 0.000703679 0.000998851 6 C : -0.000094595 -0.000544750 -0.000302725 7 N : -0.001081451 -0.001168023 -0.002030720 8 C : -0.000238985 -0.000365115 0.001165673 9 N : 0.002014541 0.000694676 -0.001216102 10 C : -0.000588048 -0.000290109 -0.000942735 11 O : -0.000639391 0.000332540 -0.001007239 12 O : 0.000686733 -0.000739434 -0.000499975 13 H : 0.000020936 0.000091100 -0.000047638 14 H : 0.000009064 0.000008003 0.000292725 15 H : -0.000048054 0.001083794 0.000204324 16 H : 0.000223319 0.000170951 0.000175277 17 H : 0.000031410 0.000009079 0.000162516 18 H : 0.000621945 0.000014816 0.000518593 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000319234 0.0000217316 -0.0001095510 Norm of the Cartesian gradient ... 0.0059038539 RMS gradient ... 0.0008034128 MAX gradient ... 0.0020307197 ------- TIMINGS ------- Total SCF gradient time .... 9.543 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.272 sec ( 2.9%) RI-J Coulomb gradient .... 1.704 sec ( 17.9%) XC gradient .... 7.507 sec ( 78.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.685797476 Eh Current gradient norm .... 0.005903854 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 .... 0.995145712 Lowest eigenvalues of augmented Hessian: -0.000180747 0.006356596 0.014121659 0.016812762 0.016916624 Length of the computed step .... 0.098892509 The final length of the internal step .... 0.098892509 Converting the step to Cartesian space: Initial RMS(Int)= 0.0103667517 Transforming coordinates: Iter 0: RMS(Cart)= 0.0085879399 RMS(Int)= 0.0103360393 done Storing new coordinates .... done The predicted energy change is .... -0.000091257 Previously predicted energy change .... -0.000340112 Actually observed energy change .... -0.000329119 Ratio of predicted to observed change .... 0.967676164 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003291187 0.0000050000 NO RMS gradient 0.0004221514 0.0001000000 NO MAX gradient 0.0013100076 0.0003000000 NO RMS step 0.0103667517 0.0020000000 NO MAX step 0.0397840064 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.33 Max(Dihed) 2.28 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4065 0.000619 -0.0003 1.4062 2. B(N 2,C 1) 1.4036 0.000052 0.0002 1.4037 3. B(C 3,N 0) 1.4165 0.000709 -0.0009 1.4156 4. B(C 4,C 3) 1.4440 0.000411 -0.0010 1.4430 5. B(C 5,C 4) 1.3978 0.000496 -0.0001 1.3977 6. B(C 5,N 2) 1.3796 0.000046 0.0007 1.3802 7. B(N 6,C 4) 1.3802 -0.000472 0.0000 1.3802 8. B(C 7,N 6) 1.3640 -0.000955 0.0006 1.3646 9. B(N 8,C 7) 1.3341 0.000794 0.0001 1.3342 10. B(N 8,C 5) 1.3621 -0.001212 0.0010 1.3631 11. B(C 9,N 2) 1.4570 0.000050 0.0000 1.4571 12. B(O 10,C 1) 1.2230 -0.000540 0.0005 1.2235 13. B(O 11,C 3) 1.2269 -0.000765 0.0006 1.2275 14. B(H 12,C 9) 1.1097 -0.000072 -0.0000 1.1097 15. B(H 13,N 0) 1.0240 -0.000014 0.0000 1.0240 16. B(H 14,C 7) 1.0974 -0.000044 -0.0000 1.0974 17. B(H 15,C 9) 1.1053 -0.000009 0.0000 1.1054 18. B(H 16,C 9) 1.1042 -0.000070 0.0001 1.1043 19. B(H 17,N 6) 1.0211 -0.000184 0.0003 1.0214 20. A(C 1,N 0,H 13) 113.76 0.000090 0.07 113.83 21. A(C 3,N 0,H 13) 115.58 0.000016 0.07 115.65 22. A(C 1,N 0,C 3) 130.66 -0.000106 -0.14 130.52 23. A(N 0,C 1,N 2) 115.06 0.000149 0.23 115.30 24. A(N 0,C 1,O 10) 122.26 -0.000153 -0.03 122.23 25. A(N 2,C 1,O 10) 122.67 -0.000007 -0.03 122.63 26. A(C 1,N 2,C 9) 118.82 0.000257 -0.20 118.62 27. A(C 5,N 2,C 9) 121.55 0.000067 -0.22 121.32 28. A(C 1,N 2,C 5) 119.57 -0.000345 -0.05 119.53 29. A(C 4,C 3,O 11) 128.59 0.000799 -0.20 128.40 30. A(N 0,C 3,O 11) 122.44 -0.000902 0.12 122.56 31. A(N 0,C 3,C 4) 108.97 0.000100 0.09 109.05 32. A(C 3,C 4,N 6) 131.83 0.000418 -0.05 131.79 33. A(C 3,C 4,C 5) 123.50 -0.000553 0.14 123.64 34. A(C 5,C 4,N 6) 104.64 0.000129 -0.08 104.56 35. A(N 2,C 5,C 4) 122.22 0.000755 -0.15 122.07 36. A(C 4,C 5,N 8) 111.46 -0.000380 0.05 111.51 37. A(N 2,C 5,N 8) 126.32 -0.000377 0.11 126.43 38. A(C 4,N 6,H 17) 124.55 -0.000626 0.18 124.73 39. A(C 7,N 6,H 17) 128.51 0.000387 0.15 128.66 40. A(C 4,N 6,C 7) 106.86 0.000211 0.12 106.98 41. A(N 6,C 7,N 8) 112.69 -0.000356 -0.08 112.61 42. A(N 8,C 7,H 14) 125.59 0.001310 -0.25 125.34 43. A(N 6,C 7,H 14) 121.72 -0.000955 0.33 122.05 44. A(C 5,N 8,C 7) 104.34 0.000387 -0.00 104.34 45. A(H 15,C 9,H 16) 111.42 0.000331 -0.17 111.25 46. A(H 12,C 9,H 16) 109.09 -0.000086 0.01 109.10 47. A(N 2,C 9,H 16) 108.28 0.000124 -0.02 108.26 48. A(H 12,C 9,H 15) 108.09 0.000004 0.03 108.12 49. A(N 2,C 9,H 15) 108.98 -0.000200 0.07 109.05 50. A(N 2,C 9,H 12) 110.99 -0.000173 0.08 111.07 51. D(N 2,C 1,N 0,C 3) -1.10 0.000176 -0.66 -1.77 52. D(N 2,C 1,N 0,H 13) 179.58 0.000134 0.13 179.71 53. D(O 10,C 1,N 0,H 13) -1.36 -0.000618 2.22 0.85 54. D(O 10,C 1,N 0,C 3) 177.95 -0.000576 1.42 179.37 55. D(C 9,N 2,C 1,N 0) 178.53 -0.000517 0.97 179.50 56. D(C 5,N 2,C 1,N 0) 1.25 -0.000022 0.35 1.60 57. D(C 5,N 2,C 1,O 10) -177.80 0.000735 -1.73 -179.53 58. D(C 9,N 2,C 1,O 10) -0.52 0.000240 -1.11 -1.63 59. D(O 11,C 3,N 0,H 13) 0.40 0.000181 -0.92 -0.52 60. D(O 11,C 3,N 0,C 1) -178.90 0.000138 -0.12 -179.02 61. D(C 4,C 3,N 0,C 1) 0.69 -0.000193 0.53 1.22 62. D(C 4,C 3,N 0,H 13) 180.00 -0.000150 -0.27 179.73 63. D(N 6,C 4,C 3,N 0) -178.23 0.000285 -0.92 -179.16 64. D(C 5,C 4,C 3,O 11) 179.08 -0.000301 0.58 179.66 65. D(C 5,C 4,C 3,N 0) -0.49 0.000066 -0.12 -0.60 66. D(N 6,C 4,C 3,O 11) 1.34 -0.000082 -0.23 1.11 67. D(N 8,C 5,C 4,N 6) -0.32 0.000019 0.18 -0.14 68. D(N 2,C 5,C 4,N 6) 179.08 -0.000092 0.44 179.52 69. D(N 2,C 5,C 4,C 3) 0.82 0.000066 -0.18 0.63 70. D(N 8,C 5,N 2,C 9) 0.91 0.000286 -0.26 0.65 71. D(N 8,C 5,N 2,C 1) 178.12 -0.000219 0.36 178.47 72. D(N 8,C 5,C 4,C 3) -178.59 0.000178 -0.44 -179.03 73. D(C 4,C 5,N 2,C 9) -178.40 0.000413 -0.57 -178.97 74. D(C 4,C 5,N 2,C 1) -1.20 -0.000091 0.05 -1.15 75. D(H 17,N 6,C 4,C 5) 177.71 -0.000198 1.58 179.29 76. D(H 17,N 6,C 4,C 3) -4.24 -0.000400 2.28 -1.96 77. D(C 7,N 6,C 4,C 5) 0.73 0.000321 -0.46 0.27 78. D(C 7,N 6,C 4,C 3) 178.79 0.000119 0.24 179.03 79. D(H 14,C 7,N 6,C 4) 179.32 -0.000283 0.44 179.76 80. D(N 8,C 7,N 6,H 17) -177.77 0.000016 -1.63 -179.40 81. D(N 8,C 7,N 6,C 4) -0.95 -0.000571 0.61 -0.35 82. D(H 14,C 7,N 6,H 17) 2.50 0.000304 -1.80 0.70 83. D(C 5,N 8,C 7,H 14) -179.55 0.000258 -0.33 -179.88 84. D(C 5,N 8,C 7,N 6) 0.73 0.000567 -0.49 0.24 85. D(C 7,N 8,C 5,C 4) -0.23 -0.000349 0.19 -0.04 86. D(C 7,N 8,C 5,N 2) -179.60 -0.000240 -0.09 -179.69 87. D(H 16,C 9,N 2,C 1) -158.81 0.000046 -0.32 -159.13 88. D(H 15,C 9,N 2,C 5) 139.78 -0.000114 0.11 139.89 89. D(H 15,C 9,N 2,C 1) -37.45 0.000403 -0.50 -37.95 90. D(H 12,C 9,N 2,C 5) -101.30 -0.000339 0.24 -101.05 91. D(H 12,C 9,N 2,C 1) 81.48 0.000178 -0.37 81.11 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.061 %) Internal coordinates : 0.000 s ( 0.068 %) B/P matrices and projection : 0.001 s ( 1.907 %) Hessian update/contruction : 0.051 s (94.610 %) Making the step : 0.001 s ( 1.701 %) Converting the step to Cartesian: 0.000 s ( 0.213 %) Storing new data : 0.000 s ( 0.131 %) Checking convergence : 0.000 s ( 0.122 %) Final printing : 0.001 s ( 1.186 %) Total time : 0.054 s Time for energy+gradient : 26.470 s Time for complete geometry iter : 26.552 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.499526 0.608688 -0.110297 C 1.705346 -0.777523 -0.225445 N 0.550555 -1.565053 -0.098468 C 0.307594 1.348170 0.080991 C -0.803327 0.432785 0.184174 C -0.673240 -0.955611 0.090266 N -2.156540 0.644393 0.356128 C -2.752733 -0.583277 0.363449 N -1.879963 -1.579254 0.200837 C 0.670846 -3.012361 -0.216441 O 2.815960 -1.259438 -0.402204 O 0.293712 2.573952 0.144377 H 1.019471 -3.462604 0.736007 H 2.355546 1.163202 -0.201522 H -3.836150 -0.703432 0.490151 H 1.412552 -3.249976 -1.000811 H -0.323018 -3.422884 -0.467844 H -2.589950 1.562328 0.469102 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.833693 1.150254 -0.208431 1 C 6.0000 0 12.011 3.222637 -1.469306 -0.426029 2 N 7.0000 0 14.007 1.040399 -2.957522 -0.186078 3 C 6.0000 0 12.011 0.581269 2.547673 0.153052 4 C 6.0000 0 12.011 -1.518068 0.817845 0.348038 5 C 6.0000 0 12.011 -1.272239 -1.805843 0.170577 6 N 7.0000 0 14.007 -4.075271 1.217726 0.672985 7 C 6.0000 0 12.011 -5.201912 -1.102234 0.686819 8 N 7.0000 0 14.007 -3.552615 -2.984357 0.379526 9 C 6.0000 0 12.011 1.267715 -5.692537 -0.409015 10 O 8.0000 0 15.999 5.321393 -2.379994 -0.760056 11 O 8.0000 0 15.999 0.555035 4.864064 0.272833 12 H 1.0000 0 1.008 1.926521 -6.543373 1.390851 13 H 1.0000 0 1.008 4.451337 2.198132 -0.380822 14 H 1.0000 0 1.008 -7.249274 -1.329293 0.926252 15 H 1.0000 0 1.008 2.669336 -6.141564 -1.891259 16 H 1.0000 0 1.008 -0.610416 -6.468313 -0.884098 17 H 1.0000 0 1.008 -4.894296 2.952372 0.886474 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406130145539 0.00000000 0.00000000 N 2 1 0 1.403519774310 115.17094322 0.00000000 C 1 2 3 1.415671938554 130.48579656 358.22188086 C 4 1 2 1.443164303113 109.05390411 1.23164946 C 3 2 1 1.380114181206 119.61577303 1.57178467 N 5 4 1 1.380410327203 131.78126101 180.87249367 C 7 5 4 1.364797861466 106.91819606 179.02610794 N 8 7 5 1.334218670374 112.64849366 359.66886187 C 3 2 1 1.457081854852 118.82241558 179.46565418 O 2 1 3 1.223499303656 122.20851939 181.11809955 O 4 1 2 1.227497393963 122.55597111 181.00198822 H 10 3 2 1.109691613994 111.06694548 81.10117777 H 1 2 3 1.024000710571 113.84029037 179.71785722 H 8 7 5 1.097398533750 122.03106435 179.75358640 H 10 3 2 1.105361207927 109.04877564 322.04820554 H 10 3 2 1.104309273336 108.26337827 200.86865918 H 7 5 4 1.021377447359 124.57780431 358.09019252 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.657200883720 0.00000000 0.00000000 N 2 1 0 2.652267996989 115.17094322 0.00000000 C 1 2 3 2.675232259344 130.48579656 358.22188086 C 4 1 2 2.727185299135 109.05390411 1.23164946 C 3 2 1 2.608037836021 119.61577303 1.57178467 N 5 4 1 2.608597470850 131.78126101 180.87249367 C 7 5 4 2.579094186331 106.91819606 179.02610794 N 8 7 5 2.521307889771 112.64849366 359.66886187 C 3 2 1 2.753485660377 118.82241558 179.46565418 O 2 1 3 2.312078608954 122.20851939 181.11809955 O 4 1 2 2.319633904692 122.55597111 181.00198822 H 10 3 2 2.097013243558 111.06694548 81.10117777 H 1 2 3 1.935080903920 113.84029037 179.71785722 H 8 7 5 2.073782688554 122.03106435 179.75358640 H 10 3 2 2.088829962043 109.04877564 322.04820554 H 10 3 2 2.086842093755 108.26337827 200.86865918 H 7 5 4 1.930123654872 124.57780431 358.09019252 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3672 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9619 la=0 lb=0: 1041 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.026958754014 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.226e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.007 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 ... 91535 Total number of batches ... 1438 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6635497141555788 0.00e+00 1.02e-04 3.10e-03 1.04e-02 0.700 1.4 2 -600.6637176170365819 -1.68e-04 9.46e-05 2.85e-03 8.01e-03 0.700 1.2 ***Turning on AO-DIIS*** 3 -600.6638452583176786 -1.28e-04 7.22e-05 2.15e-03 5.77e-03 0.700 1.2 4 -600.6639351070095927 -8.98e-05 1.75e-04 5.23e-03 4.09e-03 0.000 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6641448916107038 -2.10e-04 1.23e-05 3.25e-04 2.05e-04 1.3 *** Restarting incremental Fock matrix formation *** 6 -600.6641447695728857 1.22e-07 3.34e-05 9.62e-04 1.09e-04 1.4 7 -600.6641412455469435 3.52e-06 2.65e-05 7.82e-04 3.75e-04 1.3 8 -600.6641451503603548 -3.90e-06 3.57e-06 8.31e-05 1.87e-05 1.3 9 -600.6641451156822313 3.47e-08 2.50e-06 5.27e-05 5.07e-05 1.2 10 -600.6641451554369269 -3.98e-08 9.98e-07 2.49e-05 4.72e-06 1.2 11 -600.6641451543034691 1.13e-09 6.24e-07 1.77e-05 8.20e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66414515438032 Eh -16344.90235 eV Components: Nuclear Repulsion : 699.02695875401378 Eh 19021.49058 eV Electronic Energy : -1299.69110390839410 Eh -35366.39293 eV One Electron Energy: -2204.34316196866303 Eh -59983.22693 eV Two Electron Energy: 904.65205806026893 Eh 24616.83400 eV Virial components: Potential Energy : -1195.81103438999935 Eh -32539.67253 eV Kinetic Energy : 595.14688923561903 Eh 16194.77018 eV Virial Ratio : 2.00927041041220 DFT components: N(Alpha) : 43.000009042967 electrons N(Beta) : 43.000009042967 electrons N(Total) : 86.000018085935 electrons E(X) : -75.949691639816 Eh E(C) : -2.946722956352 Eh E(XC) : -78.896414596167 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1335e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7691e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.2355e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0523e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.1973e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4435e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021720519 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685865673348 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.8 sec) XC gradient ... done ( 7.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000298215 0.000235958 -0.000021635 2 C : 0.000398523 -0.000066950 -0.000058766 3 N : 0.000208855 -0.000315676 -0.000039649 4 C : 0.000118994 0.000449959 0.000009781 5 C : -0.000281982 0.000149078 0.000046677 6 C : -0.000507895 0.000020058 0.000065742 7 N : -0.000351928 -0.000001115 0.000045169 8 C : -0.000143172 -0.000012852 0.000020195 9 N : -0.000429233 -0.000183320 0.000042905 10 C : 0.000118050 -0.000515239 -0.000047178 11 O : 0.000425645 -0.000080706 -0.000066273 12 O : 0.000109708 0.000451279 0.000009728 13 H : 0.000033360 -0.000122372 0.000026609 14 H : 0.000161286 0.000106660 -0.000016600 15 H : -0.000086352 -0.000013776 0.000010002 16 H : 0.000035796 -0.000094854 -0.000027615 17 H : 0.000010775 -0.000126247 -0.000021487 18 H : -0.000118644 0.000120117 0.000022395 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 ... 0.0014882582 RMS gradient ... 0.0002025263 MAX gradient ... 0.0005152388 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001456674 0.000514601 0.001021656 2 C : -0.001277742 0.000197999 -0.003311438 3 N : 0.000862600 -0.000755601 0.002448261 4 C : -0.000974551 -0.000345607 -0.000566597 5 C : -0.000205653 0.001347092 0.000670985 6 C : -0.000361524 -0.000365583 -0.000364532 7 N : -0.000163576 -0.001160314 -0.000695127 8 C : -0.001166061 -0.000407255 0.000605563 9 N : 0.001106297 0.000380614 -0.000564691 10 C : -0.000422206 -0.000212680 -0.000570114 11 O : 0.000325230 0.000006309 0.001090650 12 O : 0.000363084 -0.000127252 0.000083671 13 H : -0.000037715 -0.000028951 -0.000080018 14 H : -0.000040706 0.000102467 -0.000056259 15 H : -0.000027067 0.000516642 0.000066498 16 H : 0.000115883 0.000109490 0.000052679 17 H : 0.000047475 -0.000024615 0.000046106 18 H : 0.000399557 0.000252646 0.000122707 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000284113 0.0000342275 -0.0000941947 Norm of the Cartesian gradient ... 0.0059560391 RMS gradient ... 0.0008105143 MAX gradient ... 0.0033114383 ------- TIMINGS ------- Total SCF gradient time .... 9.660 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.309 sec ( 3.2%) RI-J Coulomb gradient .... 1.774 sec ( 18.4%) XC gradient .... 7.542 sec ( 78.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.685865673 Eh Current gradient norm .... 0.005956039 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 .... 0.998240904 Lowest eigenvalues of augmented Hessian: -0.000103322 0.006715707 0.013686832 0.015036428 0.016938776 Length of the computed step .... 0.059392731 The final length of the internal step .... 0.059392731 Converting the step to Cartesian space: Initial RMS(Int)= 0.0062260499 Transforming coordinates: Iter 0: RMS(Cart)= 0.0047122756 RMS(Int)= 0.9302440149 done Storing new coordinates .... done The predicted energy change is .... -0.000051843 Previously predicted energy change .... -0.000091257 Actually observed energy change .... -0.000068198 Ratio of predicted to observed change .... 0.747312547 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000681977 0.0000050000 NO RMS gradient 0.0002973388 0.0001000000 NO MAX gradient 0.0008714142 0.0003000000 NO RMS step 0.0062260499 0.0020000000 NO MAX step 0.0257344560 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.23 Max(Dihed) 1.47 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4061 0.000306 -0.0008 1.4053 2. B(N 2,C 1) 1.4035 0.000224 -0.0002 1.4033 3. B(C 3,N 0) 1.4157 0.000444 -0.0010 1.4146 4. B(C 4,C 3) 1.4432 -0.000020 -0.0003 1.4429 5. B(C 5,C 4) 1.3976 0.000433 -0.0005 1.3971 6. B(C 5,N 2) 1.3801 0.000368 -0.0002 1.3799 7. B(N 6,C 4) 1.3804 -0.000127 0.0004 1.3808 8. B(C 7,N 6) 1.3648 -0.000051 0.0006 1.3654 9. B(N 8,C 7) 1.3342 0.000604 -0.0008 1.3334 10. B(N 8,C 5) 1.3628 -0.000303 0.0009 1.3638 11. B(C 9,N 2) 1.4571 0.000175 -0.0002 1.4569 12. B(O 10,C 1) 1.2235 0.000135 0.0002 1.2237 13. B(O 11,C 3) 1.2275 -0.000127 0.0003 1.2278 14. B(H 12,C 9) 1.1097 -0.000069 0.0001 1.1098 15. B(H 13,N 0) 1.0240 0.000026 0.0000 1.0240 16. B(H 14,C 7) 1.0974 -0.000022 0.0001 1.0975 17. B(H 15,C 9) 1.1054 0.000018 -0.0000 1.1053 18. B(H 16,C 9) 1.1043 -0.000045 0.0001 1.1044 19. B(H 17,N 6) 1.0214 0.000071 0.0000 1.0214 20. A(C 1,N 0,H 13) 113.84 0.000354 -0.03 113.81 21. A(C 3,N 0,H 13) 115.66 0.000159 0.00 115.66 22. A(C 1,N 0,C 3) 130.49 -0.000516 0.02 130.50 23. A(N 0,C 1,N 2) 115.17 0.000433 -0.14 115.03 24. A(N 0,C 1,O 10) 122.21 -0.000374 0.02 122.23 25. A(N 2,C 1,O 10) 122.61 -0.000075 -0.02 122.60 26. A(C 1,N 2,C 9) 118.82 0.000312 -0.18 118.64 27. A(C 5,N 2,C 9) 121.53 -0.000032 -0.12 121.41 28. A(C 1,N 2,C 5) 119.62 -0.000294 -0.06 119.56 29. A(C 4,C 3,O 11) 128.39 0.000214 -0.07 128.32 30. A(N 0,C 3,O 11) 122.56 -0.000586 0.15 122.71 31. A(N 0,C 3,C 4) 109.05 0.000372 -0.09 108.96 32. A(C 3,C 4,N 6) 131.78 0.000382 -0.07 131.72 33. A(C 3,C 4,C 5) 123.62 -0.000168 0.06 123.68 34. A(C 5,C 4,N 6) 104.59 -0.000214 0.01 104.60 35. A(N 2,C 5,C 4) 122.03 0.000160 -0.08 121.95 36. A(C 4,C 5,N 8) 111.51 -0.000102 0.04 111.55 37. A(N 2,C 5,N 8) 126.45 -0.000058 0.05 126.50 38. A(C 4,N 6,H 17) 124.58 -0.000730 0.23 124.81 39. A(C 7,N 6,H 17) 128.50 0.000151 0.03 128.53 40. A(C 4,N 6,C 7) 106.92 0.000576 -0.07 106.85 41. A(N 6,C 7,N 8) 112.65 -0.000668 0.09 112.74 42. A(N 8,C 7,H 14) 125.32 0.000871 -0.23 125.09 43. A(N 6,C 7,H 14) 122.03 -0.000204 0.14 122.17 44. A(C 5,N 8,C 7) 104.33 0.000406 -0.07 104.26 45. A(H 15,C 9,H 16) 111.25 0.000145 -0.09 111.16 46. A(H 12,C 9,H 16) 109.11 -0.000117 0.02 109.13 47. A(N 2,C 9,H 16) 108.26 0.000097 -0.04 108.22 48. A(H 12,C 9,H 15) 108.12 -0.000011 0.03 108.15 49. A(N 2,C 9,H 15) 109.05 -0.000177 0.06 109.10 50. A(N 2,C 9,H 12) 111.07 0.000065 0.02 111.09 51. D(N 2,C 1,N 0,C 3) -1.78 -0.000520 0.92 -0.86 52. D(N 2,C 1,N 0,H 13) 179.72 -0.000359 0.77 180.49 53. D(O 10,C 1,N 0,H 13) 0.84 0.000548 -0.42 0.42 54. D(O 10,C 1,N 0,C 3) 179.34 0.000387 -0.27 179.07 55. D(C 9,N 2,C 1,N 0) 179.47 0.000079 0.30 179.76 56. D(C 5,N 2,C 1,N 0) 1.57 0.000496 -1.00 0.58 57. D(C 5,N 2,C 1,O 10) -179.55 -0.000418 0.18 -179.37 58. D(C 9,N 2,C 1,O 10) -1.66 -0.000835 1.47 -0.18 59. D(O 11,C 3,N 0,H 13) -0.52 -0.000046 -0.21 -0.73 60. D(O 11,C 3,N 0,C 1) -179.00 0.000115 -0.36 -179.36 61. D(C 4,C 3,N 0,C 1) 1.23 0.000273 -0.43 0.81 62. D(C 4,C 3,N 0,H 13) 179.71 0.000112 -0.28 179.43 63. D(N 6,C 4,C 3,N 0) -179.13 -0.000006 -0.26 -179.38 64. D(C 5,C 4,C 3,O 11) 179.67 0.000145 0.02 179.70 65. D(C 5,C 4,C 3,N 0) -0.58 -0.000028 0.09 -0.48 66. D(N 6,C 4,C 3,O 11) 1.12 0.000167 -0.32 0.80 67. D(N 8,C 5,C 4,N 6) -0.14 0.000020 -0.10 -0.24 68. D(N 2,C 5,C 4,N 6) 179.53 0.000051 0.02 179.55 69. D(N 2,C 5,C 4,C 3) 0.65 0.000061 -0.25 0.40 70. D(N 8,C 5,N 2,C 9) 0.63 0.000151 -0.49 0.14 71. D(N 8,C 5,N 2,C 1) 178.47 -0.000270 0.83 179.30 72. D(N 8,C 5,C 4,C 3) -179.03 0.000029 -0.37 -179.39 73. D(C 4,C 5,N 2,C 9) -178.99 0.000114 -0.63 -179.62 74. D(C 4,C 5,N 2,C 1) -1.16 -0.000306 0.70 -0.46 75. D(H 17,N 6,C 4,C 5) 179.34 -0.000063 0.18 179.52 76. D(H 17,N 6,C 4,C 3) -1.91 -0.000083 0.48 -1.43 77. D(C 7,N 6,C 4,C 5) 0.27 0.000103 -0.24 0.03 78. D(C 7,N 6,C 4,C 3) 179.03 0.000083 0.06 179.09 79. D(H 14,C 7,N 6,C 4) 179.75 -0.000080 0.19 179.94 80. D(N 8,C 7,N 6,H 17) -179.35 -0.000013 -0.04 -179.38 81. D(N 8,C 7,N 6,C 4) -0.33 -0.000197 0.50 0.17 82. D(H 14,C 7,N 6,H 17) 0.74 0.000104 -0.35 0.39 83. D(C 5,N 8,C 7,H 14) -179.85 0.000080 -0.25 -180.11 84. D(C 5,N 8,C 7,N 6) 0.23 0.000202 -0.55 -0.32 85. D(C 7,N 8,C 5,C 4) -0.05 -0.000134 0.40 0.35 86. D(C 7,N 8,C 5,N 2) -179.71 -0.000168 0.28 -179.43 87. D(H 16,C 9,N 2,C 1) -159.13 0.000142 -0.70 -159.83 88. D(H 15,C 9,N 2,C 5) 139.90 -0.000159 0.54 140.44 89. D(H 15,C 9,N 2,C 1) -37.95 0.000271 -0.79 -38.74 90. D(H 12,C 9,N 2,C 5) -101.05 -0.000245 0.62 -100.43 91. D(H 12,C 9,N 2,C 1) 81.10 0.000186 -0.71 80.39 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.066 %) Internal coordinates : 0.000 s ( 0.078 %) B/P matrices and projection : 0.001 s ( 1.980 %) Hessian update/contruction : 0.046 s (94.319 %) Making the step : 0.001 s ( 1.830 %) Converting the step to Cartesian: 0.000 s ( 0.232 %) Storing new data : 0.000 s ( 0.105 %) Checking convergence : 0.000 s ( 0.121 %) Final printing : 0.001 s ( 1.267 %) Total time : 0.049 s Time for energy+gradient : 26.202 s Time for complete geometry iter : 26.298 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.498897 0.607784 -0.110564 C 1.705841 -0.777839 -0.221869 N 0.548968 -1.563782 -0.107738 C 0.308463 1.347481 0.082666 C -0.802549 0.432272 0.182707 C -0.674238 -0.955450 0.086064 N -2.155370 0.645657 0.359721 C -2.752175 -0.582463 0.361507 N -1.881245 -1.579391 0.201762 C 0.671354 -3.011509 -0.215862 O 2.815439 -1.259838 -0.405768 O 0.292921 2.573408 0.149067 H 1.017886 -3.455462 0.740450 H 2.354781 1.162114 -0.204417 H -3.835479 -0.705350 0.487247 H 1.414266 -3.254414 -0.997432 H -0.321656 -3.424236 -0.467542 H -2.589916 1.563120 0.472449 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.832504 1.148545 -0.208936 1 C 6.0000 0 12.011 3.223573 -1.469902 -0.419272 2 N 7.0000 0 14.007 1.037399 -2.955119 -0.203595 3 C 6.0000 0 12.011 0.582910 2.546370 0.156216 4 C 6.0000 0 12.011 -1.516597 0.816876 0.345266 5 C 6.0000 0 12.011 -1.274125 -1.805538 0.162638 6 N 7.0000 0 14.007 -4.073058 1.220115 0.679774 7 C 6.0000 0 12.011 -5.200857 -1.100696 0.683149 8 N 7.0000 0 14.007 -3.555038 -2.984617 0.381276 9 C 6.0000 0 12.011 1.268675 -5.690927 -0.407920 10 O 8.0000 0 15.999 5.320408 -2.380748 -0.766790 11 O 8.0000 0 15.999 0.553541 4.863037 0.281695 12 H 1.0000 0 1.008 1.923525 -6.529877 1.399247 13 H 1.0000 0 1.008 4.449890 2.196077 -0.386291 14 H 1.0000 0 1.008 -7.248006 -1.332918 0.920763 15 H 1.0000 0 1.008 2.672575 -6.149951 -1.884874 16 H 1.0000 0 1.008 -0.607842 -6.470867 -0.883526 17 H 1.0000 0 1.008 -4.894232 2.953868 0.892800 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405405363513 0.00000000 0.00000000 N 2 1 0 1.403241758776 115.11072652 0.00000000 C 1 2 3 1.414787276036 130.55582984 359.13439203 C 4 1 2 1.442900340521 109.00966209 0.78891385 C 3 2 1 1.379804077985 119.69293162 0.59495807 N 5 4 1 1.380938597086 131.69643117 180.61668413 C 7 5 4 1.365452157330 106.81984058 179.07261613 N 8 7 5 1.333380306589 112.75732319 0.17630622 C 3 2 1 1.456908719325 118.76834556 179.78334579 O 2 1 3 1.223661842087 122.26117141 179.95421739 O 4 1 2 1.227822562353 122.68789482 180.62148898 H 10 3 2 1.109824776170 111.08670295 80.39692787 H 1 2 3 1.024025247215 113.78936730 180.47155243 H 8 7 5 1.097478662165 122.16034112 179.94230464 H 10 3 2 1.105338285907 109.10545270 321.25985417 H 10 3 2 1.104425552017 108.22384871 200.17388665 H 7 5 4 1.021408540627 124.73065589 358.60723682 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.655831244184 0.00000000 0.00000000 N 2 1 0 2.651742623768 115.11072652 0.00000000 C 1 2 3 2.673560489465 130.55582984 359.13439203 C 4 1 2 2.726686482127 109.00966209 0.78891385 C 3 2 1 2.607451825860 119.69293162 0.59495807 N 5 4 1 2.609595756254 131.69643117 180.61668413 C 7 5 4 2.580330626325 106.81984058 179.07261613 N 8 7 5 2.519723611817 112.75732319 0.17630622 C 3 2 1 2.753158481645 118.76834556 179.78334579 O 2 1 3 2.312385762074 122.26117141 179.95421739 O 4 1 2 2.320248383896 122.68789482 180.62148898 H 10 3 2 2.097264883601 111.08670295 80.39692787 H 1 2 3 1.935127271457 113.78936730 180.47155243 H 8 7 5 2.073934109314 122.16034112 179.94230464 H 10 3 2 2.088786645702 109.10545270 321.25985417 H 10 3 2 2.087061828617 108.22384871 200.17388665 H 7 5 4 1.930182412634 124.73065589 358.60723682 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3672 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9623 la=0 lb=0: 1041 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.097520130452 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.233e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 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 ... 91531 Total number of batches ... 1438 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6640804070439117 0.00e+00 5.22e-05 1.10e-03 3.55e-03 0.700 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -600.6641146290719462 -3.42e-05 1.59e-04 3.30e-03 2.71e-03 1.3 *** Restarting incremental Fock matrix formation *** 3 -600.6642006265240070 -8.60e-05 2.53e-05 5.89e-04 8.06e-05 1.5 4 -600.6642012466884353 -6.20e-07 1.64e-05 4.13e-04 1.03e-04 1.2 5 -600.6642010032180679 2.43e-07 1.44e-05 3.45e-04 1.49e-04 1.0 6 -600.6642014571912114 -4.54e-07 8.32e-06 2.17e-04 3.79e-05 1.0 7 -600.6642013524037793 1.05e-07 5.54e-06 1.33e-04 6.22e-05 1.2 8 -600.6642015164861732 -1.64e-07 2.40e-06 6.46e-05 7.78e-06 1.3 9 -600.6642015054112562 1.11e-08 1.52e-06 4.08e-05 1.64e-05 1.2 10 -600.6642015214506500 -1.60e-08 1.03e-06 2.25e-05 4.48e-06 1.2 11 -600.6642015217257722 -2.75e-10 6.08e-07 1.65e-05 7.94e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66420152532896 Eh -16344.90388 eV Components: Nuclear Repulsion : 699.09752013045249 Eh 19023.41065 eV Electronic Energy : -1299.76172165578146 Eh -35368.31454 eV One Electron Energy: -2204.48136431436797 Eh -59986.98760 eV Two Electron Energy: 904.71964265858662 Eh 24618.67307 eV Virial components: Potential Energy : -1195.81383572187269 Eh -32539.74876 eV Kinetic Energy : 595.14963419654362 Eh 16194.84488 eV Virial Ratio : 2.00926585015251 DFT components: N(Alpha) : 43.000008271270 electrons N(Beta) : 43.000008271270 electrons N(Total) : 86.000016542541 electrons E(X) : -75.950270207109 Eh E(C) : -2.946777822399 Eh E(XC) : -78.897048029508 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.7512e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6530e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.0827e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7075e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.9433e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1404e-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: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021723888 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685925413299 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) XC gradient ... done ( 7.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297757 0.000235672 -0.000021785 2 C : 0.000398258 -0.000067170 -0.000057548 3 N : 0.000208480 -0.000314939 -0.000042514 4 C : 0.000119071 0.000449624 0.000010426 5 C : -0.000283519 0.000148067 0.000046634 6 C : -0.000515627 0.000022523 0.000066713 7 N : -0.000350731 -0.000001597 0.000045724 8 C : -0.000134073 -0.000013094 0.000018339 9 N : -0.000429593 -0.000183924 0.000043072 10 C : 0.000118231 -0.000515192 -0.000046353 11 O : 0.000425570 -0.000080820 -0.000066820 12 O : 0.000109628 0.000451346 0.000010563 13 H : 0.000033582 -0.000122514 0.000026865 14 H : 0.000161351 0.000106617 -0.000016810 15 H : -0.000086117 -0.000013806 0.000009930 16 H : 0.000035685 -0.000094790 -0.000027461 17 H : 0.000010821 -0.000126259 -0.000021477 18 H : -0.000118773 0.000120255 0.000022504 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 ... 0.0014897992 RMS gradient ... 0.0002027360 MAX gradient ... 0.0005156272 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000438705 -0.000177480 0.000553343 2 C : -0.000799963 0.000401578 -0.000404774 3 N : 0.000404790 -0.000008547 0.001078493 4 C : -0.000280744 -0.000667457 -0.000658877 5 C : 0.000572929 0.000720573 0.000311681 6 C : -0.000358406 -0.000000193 -0.000781323 7 N : -0.000005363 -0.000191417 0.000044424 8 C : -0.000452813 -0.000783235 -0.000539782 9 N : 0.000062443 0.000125078 0.000676589 10 C : -0.000122464 -0.000015612 -0.000316833 11 O : 0.000370585 -0.000114420 -0.000053539 12 O : 0.000012125 0.000303789 0.000170097 13 H : -0.000004040 -0.000041882 -0.000009048 14 H : -0.000074882 0.000075802 -0.000184216 15 H : -0.000014990 0.000143873 -0.000042800 16 H : 0.000049459 -0.000010121 0.000020501 17 H : -0.000008226 -0.000009122 -0.000046018 18 H : 0.000210855 0.000248794 0.000182082 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000321332 0.0000355808 -0.0000925436 Norm of the Cartesian gradient ... 0.0027739859 RMS gradient ... 0.0003774917 MAX gradient ... 0.0010784932 ------- TIMINGS ------- Total SCF gradient time .... 10.059 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.309 sec ( 3.1%) RI-J Coulomb gradient .... 1.969 sec ( 19.6%) XC gradient .... 7.750 sec ( 77.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.685925413 Eh Current gradient norm .... 0.002773986 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 .... 0.998822109 Lowest eigenvalues of augmented Hessian: -0.000033566 0.006758549 0.010485909 0.014545247 0.017012435 Length of the computed step .... 0.048579332 The final length of the internal step .... 0.048579332 Converting the step to Cartesian space: Initial RMS(Int)= 0.0050924977 Transforming coordinates: Iter 0: RMS(Cart)= 0.0055070404 RMS(Int)= 0.9299074827 done Storing new coordinates .... done The predicted energy change is .... -0.000016823 Previously predicted energy change .... -0.000051843 Actually observed energy change .... -0.000059740 Ratio of predicted to observed change .... 1.152313889 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000597400 0.0000050000 NO RMS gradient 0.0001460312 0.0001000000 NO MAX gradient 0.0005159880 0.0003000000 NO RMS step 0.0050924977 0.0020000000 NO MAX step 0.0162916167 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.14 Max(Dihed) 0.93 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4054 -0.000238 0.0000 1.4054 2. B(N 2,C 1) 1.4032 -0.000047 0.0001 1.4033 3. B(C 3,N 0) 1.4148 -0.000024 -0.0003 1.4144 4. B(C 4,C 3) 1.4429 -0.000293 0.0002 1.4431 5. B(C 5,C 4) 1.3970 0.000092 -0.0003 1.3967 6. B(C 5,N 2) 1.3798 0.000105 -0.0001 1.3797 7. B(N 6,C 4) 1.3809 0.000074 0.0002 1.3812 8. B(C 7,N 6) 1.3655 0.000516 -0.0002 1.3652 9. B(N 8,C 7) 1.3334 -0.000129 -0.0002 1.3332 10. B(N 8,C 5) 1.3637 0.000137 0.0004 1.3640 11. B(C 9,N 2) 1.4569 0.000094 -0.0002 1.4568 12. B(O 10,C 1) 1.2237 0.000389 -0.0002 1.2235 13. B(O 11,C 3) 1.2278 0.000313 -0.0001 1.2278 14. B(H 12,C 9) 1.1098 0.000008 0.0000 1.1098 15. B(H 13,N 0) 1.0240 -0.000005 0.0000 1.0241 16. B(H 14,C 7) 1.0975 -0.000006 0.0001 1.0975 17. B(H 15,C 9) 1.1053 0.000022 -0.0001 1.1053 18. B(H 16,C 9) 1.1044 0.000020 -0.0000 1.1044 19. B(H 17,N 6) 1.0214 0.000153 -0.0002 1.0212 20. A(C 1,N 0,H 13) 113.79 0.000161 -0.04 113.75 21. A(C 3,N 0,H 13) 115.64 -0.000002 0.00 115.65 22. A(C 1,N 0,C 3) 130.56 -0.000162 0.03 130.59 23. A(N 0,C 1,N 2) 115.11 0.000161 -0.04 115.07 24. A(N 0,C 1,O 10) 122.26 -0.000131 0.05 122.31 25. A(N 2,C 1,O 10) 122.63 -0.000030 0.02 122.65 26. A(C 1,N 2,C 9) 118.77 0.000061 -0.10 118.67 27. A(C 5,N 2,C 9) 121.53 -0.000040 -0.06 121.48 28. A(C 1,N 2,C 5) 119.69 -0.000024 -0.01 119.68 29. A(C 4,C 3,O 11) 128.30 -0.000070 -0.02 128.28 30. A(N 0,C 3,O 11) 122.69 -0.000057 0.06 122.75 31. A(N 0,C 3,C 4) 109.01 0.000127 -0.05 108.96 32. A(C 3,C 4,N 6) 131.70 0.000160 -0.06 131.64 33. A(C 3,C 4,C 5) 123.68 0.000072 0.01 123.69 34. A(C 5,C 4,N 6) 104.62 -0.000233 0.05 104.66 35. A(N 2,C 5,C 4) 121.94 -0.000176 0.00 121.95 36. A(C 4,C 5,N 8) 111.55 0.000172 -0.02 111.53 37. A(N 2,C 5,N 8) 126.50 0.000004 0.00 126.51 38. A(C 4,N 6,H 17) 124.73 -0.000371 0.12 124.86 39. A(C 7,N 6,H 17) 128.45 0.000170 -0.08 128.37 40. A(C 4,N 6,C 7) 106.82 0.000202 -0.07 106.75 41. A(N 6,C 7,N 8) 112.76 -0.000234 0.06 112.82 42. A(N 8,C 7,H 14) 125.08 0.000262 -0.14 124.94 43. A(N 6,C 7,H 14) 122.16 -0.000028 0.07 122.23 44. A(C 5,N 8,C 7) 104.25 0.000091 -0.03 104.22 45. A(H 15,C 9,H 16) 111.16 0.000016 -0.04 111.13 46. A(H 12,C 9,H 16) 109.12 -0.000031 0.01 109.13 47. A(N 2,C 9,H 16) 108.22 0.000005 -0.02 108.21 48. A(H 12,C 9,H 15) 108.15 -0.000040 0.03 108.18 49. A(N 2,C 9,H 15) 109.11 -0.000002 0.02 109.13 50. A(N 2,C 9,H 12) 111.09 0.000053 -0.00 111.09 51. D(N 2,C 1,N 0,C 3) -0.87 -0.000131 0.71 -0.15 52. D(N 2,C 1,N 0,H 13) -179.53 0.000036 0.02 -179.50 53. D(O 10,C 1,N 0,H 13) 0.43 0.000069 -0.17 0.25 54. D(O 10,C 1,N 0,C 3) 179.09 -0.000098 0.52 179.60 55. D(C 9,N 2,C 1,N 0) 179.78 -0.000105 0.54 180.32 56. D(C 5,N 2,C 1,N 0) 0.59 0.000129 -0.69 -0.09 57. D(C 5,N 2,C 1,O 10) -179.36 0.000096 -0.49 -179.85 58. D(C 9,N 2,C 1,O 10) -0.17 -0.000137 0.74 0.57 59. D(O 11,C 3,N 0,H 13) -0.74 -0.000168 0.50 -0.23 60. D(O 11,C 3,N 0,C 1) -179.38 -0.000000 -0.19 -179.57 61. D(C 4,C 3,N 0,C 1) 0.79 0.000097 -0.48 0.30 62. D(C 4,C 3,N 0,H 13) 179.43 -0.000071 0.21 179.64 63. D(N 6,C 4,C 3,N 0) -179.38 -0.000014 -0.08 -179.47 64. D(C 5,C 4,C 3,O 11) 179.67 0.000034 -0.02 179.65 65. D(C 5,C 4,C 3,N 0) -0.51 -0.000070 0.29 -0.21 66. D(N 6,C 4,C 3,O 11) 0.80 0.000091 -0.40 0.39 67. D(N 8,C 5,C 4,N 6) -0.24 -0.000060 0.13 -0.10 68. D(N 2,C 5,C 4,N 6) 179.54 0.000049 -0.07 179.47 69. D(N 2,C 5,C 4,C 3) 0.41 0.000089 -0.37 0.04 70. D(N 8,C 5,N 2,C 9) 0.14 0.000249 -0.93 -0.79 71. D(N 8,C 5,N 2,C 1) 179.31 0.000010 0.31 179.62 72. D(N 8,C 5,C 4,C 3) -179.37 -0.000020 -0.16 -179.53 73. D(C 4,C 5,N 2,C 9) -179.60 0.000123 -0.68 -180.28 74. D(C 4,C 5,N 2,C 1) -0.43 -0.000116 0.56 0.13 75. D(H 17,N 6,C 4,C 5) 179.57 -0.000042 -0.09 179.49 76. D(H 17,N 6,C 4,C 3) -1.39 -0.000088 0.24 -1.15 77. D(C 7,N 6,C 4,C 5) 0.04 -0.000098 0.01 0.05 78. D(C 7,N 6,C 4,C 3) 179.07 -0.000145 0.33 179.41 79. D(H 14,C 7,N 6,C 4) 179.94 0.000042 0.03 179.97 80. D(N 8,C 7,N 6,H 17) -179.34 0.000178 -0.10 -179.44 81. D(N 8,C 7,N 6,C 4) 0.18 0.000234 -0.15 0.02 82. D(H 14,C 7,N 6,H 17) 0.43 -0.000014 0.09 0.52 83. D(C 5,N 8,C 7,H 14) 179.93 -0.000063 0.05 179.98 84. D(C 5,N 8,C 7,N 6) -0.31 -0.000262 0.24 -0.08 85. D(C 7,N 8,C 5,C 4) 0.34 0.000195 -0.23 0.10 86. D(C 7,N 8,C 5,N 2) -179.43 0.000081 -0.01 -179.44 87. D(H 16,C 9,N 2,C 1) -159.83 0.000124 -0.75 -160.57 88. D(H 15,C 9,N 2,C 5) 140.43 -0.000092 0.47 140.90 89. D(H 15,C 9,N 2,C 1) -38.74 0.000146 -0.79 -39.53 90. D(H 12,C 9,N 2,C 5) -100.43 -0.000110 0.51 -99.92 91. D(H 12,C 9,N 2,C 1) 80.40 0.000127 -0.74 79.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.014 %) Internal coordinates : 0.000 s ( 1.154 %) B/P matrices and projection : 0.001 s (30.769 %) Hessian update/contruction : 0.000 s (12.413 %) Making the step : 0.001 s (27.308 %) Converting the step to Cartesian: 0.000 s ( 3.042 %) Storing new data : 0.000 s ( 2.692 %) Checking convergence : 0.000 s ( 1.923 %) Final printing : 0.001 s (19.685 %) Total time : 0.003 s Time for energy+gradient : 26.420 s Time for complete geometry iter : 26.449 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.498231 0.607624 -0.113512 C 1.705854 -0.778015 -0.224227 N 0.547438 -1.562962 -0.118875 C 0.308974 1.347378 0.084736 C -0.802714 0.432031 0.179868 C -0.674873 -0.955145 0.080520 N -2.155113 0.646373 0.360623 C -2.751550 -0.581686 0.361863 N -1.882526 -1.578844 0.195064 C 0.671630 -3.011219 -0.215104 O 2.815774 -1.260483 -0.403850 O 0.292948 2.573112 0.153375 H 1.019005 -3.446821 0.744758 H 2.355199 1.161363 -0.201228 H -3.834469 -0.706339 0.489652 H 1.413904 -3.260067 -0.995313 H -0.321061 -3.426979 -0.462995 H -2.590466 1.562782 0.477095 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.831245 1.148243 -0.214506 1 C 6.0000 0 12.011 3.223597 -1.470236 -0.423727 2 N 7.0000 0 14.007 1.034508 -2.953570 -0.224640 3 C 6.0000 0 12.011 0.583877 2.546175 0.160127 4 C 6.0000 0 12.011 -1.516909 0.816421 0.339901 5 C 6.0000 0 12.011 -1.275325 -1.804963 0.152160 6 N 7.0000 0 14.007 -4.072574 1.221468 0.681478 7 C 6.0000 0 12.011 -5.199675 -1.099226 0.683823 8 N 7.0000 0 14.007 -3.557458 -2.983583 0.368617 9 C 6.0000 0 12.011 1.269196 -5.690379 -0.406487 10 O 8.0000 0 15.999 5.321043 -2.381967 -0.763167 11 O 8.0000 0 15.999 0.553591 4.862478 0.289836 12 H 1.0000 0 1.008 1.925641 -6.513547 1.407389 13 H 1.0000 0 1.008 4.450682 2.194658 -0.380267 14 H 1.0000 0 1.008 -7.246097 -1.334787 0.925308 15 H 1.0000 0 1.008 2.671892 -6.160634 -1.880870 16 H 1.0000 0 1.008 -0.606717 -6.476052 -0.874935 17 H 1.0000 0 1.008 -4.895271 2.953231 0.901579 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405475648444 0.00000000 0.00000000 N 2 1 0 1.403270285502 115.06284468 0.00000000 C 1 2 3 1.414520324660 130.60422272 359.84675886 C 4 1 2 1.443177047211 108.97610616 0.29680692 C 3 2 1 1.379580590544 119.72307348 359.91342211 N 5 4 1 1.381158307093 131.64114720 180.52222465 C 7 5 4 1.365234957350 106.75621744 179.40444133 N 8 7 5 1.333172798114 112.82491641 0.00000000 C 3 2 1 1.456754184201 118.73575043 180.32249081 O 2 1 3 1.223504375109 122.29935011 179.75855521 O 4 1 2 1.227759429010 122.74621500 180.42135220 H 10 3 2 1.109843636181 111.08504483 79.65888336 H 1 2 3 1.024068632106 113.74866041 180.49354645 H 8 7 5 1.097534810979 122.23049108 179.96142290 H 10 3 2 1.105271144410 109.13023838 320.47557249 H 10 3 2 1.104418850516 108.20723517 199.43076706 H 7 5 4 1.021226553035 124.86290285 358.86225009 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.655964063454 0.00000000 0.00000000 N 2 1 0 2.651796531468 115.06284468 0.00000000 C 1 2 3 2.673056024474 130.60422272 359.84675886 C 4 1 2 2.727209381990 108.97610616 0.29680692 C 3 2 1 2.607029495801 119.72307348 359.91342211 N 5 4 1 2.610010947995 131.64114720 180.52222465 C 7 5 4 2.579920177847 106.75621744 179.40444133 N 8 7 5 2.519331477629 112.82491641 0.00000000 C 3 2 1 2.752866452584 118.73575043 180.32249081 O 2 1 3 2.312088192610 122.29935011 179.75855521 O 4 1 2 2.320129079168 122.74621500 180.42135220 H 10 3 2 2.097300523858 111.08504483 79.65888336 H 1 2 3 1.935209257019 113.74866041 180.49354645 H 8 7 5 2.074040215194 122.23049108 179.96142290 H 10 3 2 2.088659766660 109.13023838 320.47557249 H 10 3 2 2.087049164615 108.20723517 199.43076706 H 7 5 4 1.929838505925 124.86290285 358.86225009 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3672 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9625 la=0 lb=0: 1041 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.122002268314 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.241e-04 Time for diagonalization ... 0.005 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 ... 0.007 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 ... 91527 Total number of batches ... 1439 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6641193859794612 0.00e+00 5.57e-05 1.30e-03 3.35e-03 0.700 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -600.6641483609104171 -2.90e-05 1.68e-04 3.88e-03 2.58e-03 1.1 *** Restarting incremental Fock matrix formation *** 3 -600.6642219608849018 -7.36e-05 2.52e-05 4.94e-04 9.15e-05 1.3 4 -600.6642226481338867 -6.87e-07 1.50e-05 3.29e-04 6.21e-05 1.1 5 -600.6642222396218358 4.09e-07 1.21e-05 2.52e-04 1.17e-04 1.3 6 -600.6642227500543640 -5.10e-07 4.00e-06 1.15e-04 1.90e-05 1.3 7 -600.6642227022590532 4.78e-08 2.89e-06 8.98e-05 4.78e-05 1.3 8 -600.6642227625906116 -6.03e-08 8.86e-07 1.95e-05 2.69e-06 1.3 9 -600.6642227606206461 1.97e-09 5.87e-07 1.46e-05 5.87e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66422276253468 Eh -16344.90446 eV Components: Nuclear Repulsion : 699.12200226831385 Eh 19024.07685 eV Electronic Energy : -1299.78622503084853 Eh -35368.98131 eV One Electron Energy: -2204.52951155831533 Eh -59988.29776 eV Two Electron Energy: 904.74328652746692 Eh 24619.31645 eV Virial components: Potential Energy : -1195.81618468723718 Eh -32539.81268 eV Kinetic Energy : 595.15196192470239 Eh 16194.90822 eV Virial Ratio : 2.00926193844679 DFT components: N(Alpha) : 43.000006447659 electrons N(Beta) : 43.000006447659 electrons N(Total) : 86.000012895319 electrons E(X) : -75.950766816366 Eh E(C) : -2.946804330053 Eh E(XC) : -78.897571146419 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9700e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4649e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.8736e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5842e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.8688e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.3745e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 12.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021724880 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685947642042 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.7 sec) XC gradient ... done ( 8.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297324 0.000235682 -0.000023218 2 C : 0.000398240 -0.000067304 -0.000057307 3 N : 0.000208046 -0.000314555 -0.000045678 4 C : 0.000119227 0.000449531 0.000011496 5 C : -0.000285757 0.000146580 0.000046566 6 C : -0.000518192 0.000022946 0.000067176 7 N : -0.000350666 -0.000001314 0.000045550 8 C : -0.000129141 -0.000012480 0.000017633 9 N : -0.000429788 -0.000183712 0.000041455 10 C : 0.000118394 -0.000515203 -0.000045105 11 O : 0.000425644 -0.000080894 -0.000066218 12 O : 0.000109751 0.000451341 0.000011622 13 H : 0.000033828 -0.000122546 0.000027215 14 H : 0.000161522 0.000106528 -0.000015885 15 H : -0.000085911 -0.000013806 0.000010090 16 H : 0.000035518 -0.000094863 -0.000027298 17 H : 0.000010856 -0.000126201 -0.000021214 18 H : -0.000118895 0.000120271 0.000023121 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 ... 0.0014903891 RMS gradient ... 0.0002028163 MAX gradient ... 0.0005181924 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000114742 -0.000300626 0.000229703 2 C : -0.000274721 0.000267650 0.000022491 3 N : 0.000071777 0.000209571 0.000428072 4 C : 0.000210545 -0.000402487 0.000053137 5 C : 0.000472096 0.000020900 -0.000069467 6 C : -0.000034831 0.000113193 -0.000233500 7 N : -0.000177776 0.000285819 -0.000089271 8 C : 0.000150944 -0.000457041 -0.000146058 9 N : -0.000398579 0.000021613 0.000220633 10 C : 0.000027765 0.000051185 -0.000116435 11 O : 0.000208833 -0.000107882 -0.000163201 12 O : -0.000162652 0.000276986 -0.000098552 13 H : -0.000030553 -0.000028216 -0.000000657 14 H : -0.000037812 0.000050446 -0.000121085 15 H : -0.000007886 -0.000044275 -0.000039291 16 H : 0.000011083 -0.000018680 0.000014254 17 H : -0.000008421 -0.000006576 -0.000043611 18 H : 0.000094930 0.000068418 0.000152839 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000299197 0.0000391464 -0.0000901345 Norm of the Cartesian gradient ... 0.0013783135 RMS gradient ... 0.0001875647 MAX gradient ... 0.0004720957 ------- TIMINGS ------- Total SCF gradient time .... 11.142 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.313 sec ( 2.8%) RI-J Coulomb gradient .... 2.680 sec ( 24.1%) XC gradient .... 8.114 sec ( 72.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.685947642 Eh Current gradient norm .... 0.001378314 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 .... 0.999039235 Lowest eigenvalues of augmented Hessian: -0.000015308 0.006292248 0.006879647 0.014599229 0.016728708 Length of the computed step .... 0.043866887 The final length of the internal step .... 0.043866887 Converting the step to Cartesian space: Initial RMS(Int)= 0.0045984992 Transforming coordinates: Iter 0: RMS(Cart)= 0.0055087577 RMS(Int)= 1.7406136248 done Storing new coordinates .... done The predicted energy change is .... -0.000007669 Previously predicted energy change .... -0.000016823 Actually observed energy change .... -0.000022229 Ratio of predicted to observed change .... 1.321364760 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000222287 0.0000050000 NO RMS gradient 0.0000980501 0.0001000000 YES MAX gradient 0.0003404164 0.0003000000 NO RMS step 0.0045984992 0.0020000000 NO MAX step 0.0136210413 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.09 Max(Dihed) 0.78 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4055 -0.000244 0.0004 1.4058 2. B(N 2,C 1) 1.4033 -0.000073 0.0001 1.4034 3. B(C 3,N 0) 1.4145 -0.000159 0.0000 1.4145 4. B(C 4,C 3) 1.4432 -0.000185 0.0003 1.4435 5. B(C 5,C 4) 1.3966 -0.000112 -0.0001 1.3965 6. B(C 5,N 2) 1.3796 -0.000049 0.0000 1.3796 7. B(N 6,C 4) 1.3812 0.000163 -0.0001 1.3810 8. B(C 7,N 6) 1.3652 0.000340 -0.0005 1.3648 9. B(N 8,C 7) 1.3332 -0.000283 0.0002 1.3334 10. B(N 8,C 5) 1.3640 0.000229 -0.0000 1.3640 11. B(C 9,N 2) 1.4568 0.000011 -0.0001 1.4567 12. B(O 10,C 1) 1.2235 0.000256 -0.0002 1.2233 13. B(O 11,C 3) 1.2278 0.000273 -0.0001 1.2276 14. B(H 12,C 9) 1.1098 0.000001 0.0000 1.1099 15. B(H 13,N 0) 1.0241 0.000006 0.0000 1.0241 16. B(H 14,C 7) 1.0975 0.000008 0.0000 1.0975 17. B(H 15,C 9) 1.1053 0.000002 -0.0000 1.1052 18. B(H 16,C 9) 1.1044 0.000019 -0.0000 1.1044 19. B(H 17,N 6) 1.0212 0.000038 -0.0001 1.0211 20. A(C 1,N 0,H 13) 113.75 0.000036 -0.01 113.74 21. A(C 3,N 0,H 13) 115.64 -0.000060 0.03 115.67 22. A(C 1,N 0,C 3) 130.60 0.000023 -0.01 130.59 23. A(N 0,C 1,N 2) 115.06 -0.000030 -0.01 115.05 24. A(N 0,C 1,O 10) 122.30 0.000032 0.01 122.30 25. A(N 2,C 1,O 10) 122.64 -0.000003 -0.00 122.63 26. A(C 1,N 2,C 9) 118.74 -0.000051 -0.04 118.70 27. A(C 5,N 2,C 9) 121.54 -0.000028 -0.02 121.52 28. A(C 1,N 2,C 5) 119.72 0.000080 -0.03 119.70 29. A(C 4,C 3,O 11) 128.28 -0.000165 0.00 128.28 30. A(N 0,C 3,O 11) 122.75 0.000170 0.02 122.76 31. A(N 0,C 3,C 4) 108.98 -0.000005 -0.01 108.97 32. A(C 3,C 4,N 6) 131.64 -0.000032 -0.02 131.62 33. A(C 3,C 4,C 5) 123.70 0.000097 0.00 123.70 34. A(C 5,C 4,N 6) 104.66 -0.000066 0.02 104.68 35. A(N 2,C 5,C 4) 121.94 -0.000166 0.01 121.95 36. A(C 4,C 5,N 8) 111.54 0.000113 -0.02 111.52 37. A(N 2,C 5,N 8) 126.52 0.000053 0.01 126.53 38. A(C 4,N 6,H 17) 124.86 -0.000066 0.09 124.96 39. A(C 7,N 6,H 17) 128.38 0.000128 -0.05 128.33 40. A(C 4,N 6,C 7) 106.76 -0.000062 -0.01 106.75 41. A(N 6,C 7,N 8) 112.82 0.000051 0.02 112.84 42. A(N 8,C 7,H 14) 124.94 -0.000075 -0.08 124.87 43. A(N 6,C 7,H 14) 122.23 0.000024 0.06 122.29 44. A(C 5,N 8,C 7) 104.22 -0.000037 -0.01 104.21 45. A(H 15,C 9,H 16) 111.13 -0.000014 -0.03 111.10 46. A(H 12,C 9,H 16) 109.13 -0.000018 0.01 109.14 47. A(N 2,C 9,H 16) 108.21 -0.000010 -0.01 108.20 48. A(H 12,C 9,H 15) 108.18 -0.000019 0.02 108.19 49. A(N 2,C 9,H 15) 109.13 0.000021 0.02 109.15 50. A(N 2,C 9,H 12) 111.09 0.000039 -0.01 111.08 51. D(N 2,C 1,N 0,C 3) -0.15 -0.000016 0.54 0.39 52. D(N 2,C 1,N 0,H 13) -179.51 0.000090 -0.18 -179.69 53. D(O 10,C 1,N 0,H 13) 0.25 0.000001 -0.23 0.02 54. D(O 10,C 1,N 0,C 3) 179.61 -0.000105 0.49 180.10 55. D(C 9,N 2,C 1,N 0) -179.68 -0.000076 0.44 -179.24 56. D(C 5,N 2,C 1,N 0) -0.09 0.000039 -0.59 -0.68 57. D(C 5,N 2,C 1,O 10) -179.84 0.000128 -0.55 -180.39 58. D(C 9,N 2,C 1,O 10) 0.56 0.000014 0.48 1.05 59. D(O 11,C 3,N 0,H 13) -0.24 -0.000017 0.15 -0.09 60. D(O 11,C 3,N 0,C 1) -179.58 0.000090 -0.58 -180.16 61. D(C 4,C 3,N 0,C 1) 0.30 -0.000007 -0.27 0.03 62. D(C 4,C 3,N 0,H 13) 179.64 -0.000114 0.46 180.10 63. D(N 6,C 4,C 3,N 0) -179.48 0.000026 -0.20 -179.68 64. D(C 5,C 4,C 3,O 11) 179.64 -0.000096 0.42 180.06 65. D(C 5,C 4,C 3,N 0) -0.23 0.000008 0.08 -0.14 66. D(N 6,C 4,C 3,O 11) 0.39 -0.000077 0.13 0.52 67. D(N 8,C 5,C 4,N 6) -0.10 -0.000008 0.06 -0.03 68. D(N 2,C 5,C 4,N 6) 179.46 0.000001 0.01 179.47 69. D(N 2,C 5,C 4,C 3) 0.04 0.000016 -0.22 -0.18 70. D(N 8,C 5,N 2,C 9) -0.80 0.000088 -0.65 -1.44 71. D(N 8,C 5,N 2,C 1) 179.63 -0.000030 0.40 180.03 72. D(N 8,C 5,C 4,C 3) -179.52 0.000006 -0.16 -179.68 73. D(C 4,C 5,N 2,C 9) 179.71 0.000077 -0.58 179.13 74. D(C 4,C 5,N 2,C 1) 0.14 -0.000041 0.47 0.60 75. D(H 17,N 6,C 4,C 5) 179.51 -0.000053 0.24 179.74 76. D(H 17,N 6,C 4,C 3) -1.14 -0.000068 0.49 -0.65 77. D(C 7,N 6,C 4,C 5) 0.05 -0.000028 0.02 0.07 78. D(C 7,N 6,C 4,C 3) 179.40 -0.000043 0.27 179.67 79. D(H 14,C 7,N 6,C 4) 179.96 0.000013 0.00 179.96 80. D(N 8,C 7,N 6,H 17) -179.42 0.000085 -0.33 -179.74 81. D(N 8,C 7,N 6,C 4) 0.02 0.000057 -0.10 -0.08 82. D(H 14,C 7,N 6,H 17) 0.53 0.000040 -0.23 0.30 83. D(C 5,N 8,C 7,H 14) 179.98 -0.000014 0.03 180.01 84. D(C 5,N 8,C 7,N 6) -0.07 -0.000060 0.13 0.06 85. D(C 7,N 8,C 5,C 4) 0.11 0.000041 -0.12 -0.01 86. D(C 7,N 8,C 5,N 2) -179.43 0.000032 -0.06 -179.49 87. D(H 16,C 9,N 2,C 1) -160.57 0.000085 -0.75 -161.32 88. D(H 15,C 9,N 2,C 5) 140.89 -0.000042 0.28 141.17 89. D(H 15,C 9,N 2,C 1) -39.52 0.000075 -0.78 -40.30 90. D(H 12,C 9,N 2,C 5) -99.92 -0.000028 0.31 -99.62 91. D(H 12,C 9,N 2,C 1) 79.66 0.000089 -0.75 78.91 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.082 %) Internal coordinates : 0.000 s ( 0.126 %) B/P matrices and projection : 0.001 s ( 2.443 %) Hessian update/contruction : 0.038 s (93.013 %) Making the step : 0.001 s ( 2.211 %) Converting the step to Cartesian: 0.000 s ( 0.281 %) Storing new data : 0.000 s ( 0.138 %) Checking convergence : 0.000 s ( 0.145 %) Final printing : 0.001 s ( 1.562 %) Total time : 0.041 s Time for energy+gradient : 24.996 s Time for complete geometry iter : 25.077 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.497860 0.608025 -0.117119 C 1.705667 -0.778052 -0.226709 N 0.546131 -1.562507 -0.129033 C 0.308824 1.347590 0.083374 C -0.803273 0.432036 0.176167 C -0.675584 -0.954913 0.074690 N -2.154933 0.646602 0.361322 C -2.751193 -0.581051 0.363270 N -1.883139 -1.578384 0.190771 C 0.671752 -3.011198 -0.214913 O 2.816198 -1.260968 -0.399912 O 0.293681 2.572653 0.160958 H 1.021701 -3.439255 0.747416 H 2.356183 1.160980 -0.196190 H -3.833592 -0.706973 0.494206 H 1.412188 -3.265273 -0.995131 H -0.321020 -3.429745 -0.457604 H -2.591264 1.562538 0.476887 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.830546 1.149001 -0.221323 1 C 6.0000 0 12.011 3.223243 -1.470305 -0.428419 2 N 7.0000 0 14.007 1.032037 -2.952711 -0.243837 3 C 6.0000 0 12.011 0.583594 2.546576 0.157555 4 C 6.0000 0 12.011 -1.517967 0.816430 0.332907 5 C 6.0000 0 12.011 -1.276669 -1.804524 0.141143 6 N 7.0000 0 14.007 -4.072234 1.221901 0.682800 7 C 6.0000 0 12.011 -5.199001 -1.098028 0.686481 8 N 7.0000 0 14.007 -3.558617 -2.982714 0.360504 9 C 6.0000 0 12.011 1.269428 -5.690340 -0.406126 10 O 8.0000 0 15.999 5.321844 -2.382885 -0.755725 11 O 8.0000 0 15.999 0.554976 4.861610 0.304167 12 H 1.0000 0 1.008 1.930734 -6.499250 1.412412 13 H 1.0000 0 1.008 4.452541 2.193935 -0.370745 14 H 1.0000 0 1.008 -7.244439 -1.335985 0.933914 15 H 1.0000 0 1.008 2.668648 -6.170472 -1.880525 16 H 1.0000 0 1.008 -0.606639 -6.481279 -0.864746 17 H 1.0000 0 1.008 -4.896780 2.952769 0.901185 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405845824096 0.00000000 0.00000000 N 2 1 0 1.403365703663 115.05966426 0.00000000 C 1 2 3 1.414552921248 130.59989859 0.38057628 C 4 1 2 1.443471608332 108.97181673 0.02531301 C 3 2 1 1.379586899485 119.72216461 359.32235288 N 5 4 1 1.381052662051 131.61416768 180.32160918 C 7 5 4 1.364793897428 106.73985512 179.66870254 N 8 7 5 1.333396759153 112.84279507 359.91856019 C 3 2 1 1.456661462013 118.72223986 180.76462634 O 2 1 3 1.223310261018 122.30571276 179.71409211 O 4 1 2 1.227611276454 122.75634519 179.83947514 H 10 3 2 1.109852952952 111.07868620 78.90840451 H 1 2 3 1.024075109525 113.73159619 180.30847104 H 8 7 5 1.097537450913 122.29187558 179.96224407 H 10 3 2 1.105232676980 109.14863729 319.69804411 H 10 3 2 1.104389505007 108.20050507 198.68079926 H 7 5 4 1.021115850817 124.94204075 359.34720729 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656663594058 0.00000000 0.00000000 N 2 1 0 2.651976845661 115.05966426 0.00000000 C 1 2 3 2.673117623096 130.59989859 0.38057628 C 4 1 2 2.727766021838 108.97181673 0.02531301 C 3 2 1 2.607041417971 119.72216461 359.32235288 N 5 4 1 2.609811307800 131.61416768 180.32160918 C 7 5 4 2.579086695387 106.73985512 179.66870254 N 8 7 5 2.519754702658 112.84279507 359.91856019 C 3 2 1 2.752691233041 118.72223986 180.76462634 O 2 1 3 2.311721370140 122.30571276 179.71409211 O 4 1 2 2.319849111411 122.75634519 179.83947514 H 10 3 2 2.097318130003 111.07868620 78.90840451 H 1 2 3 1.935221497568 113.73159619 180.30847104 H 8 7 5 2.074045203947 122.29187558 179.96224407 H 10 3 2 2.088587073754 109.14863729 319.69804411 H 10 3 2 2.086993709640 108.20050507 198.68079926 H 7 5 4 1.929629309051 124.94204075 359.34720729 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3673 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9626 la=0 lb=0: 1042 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.121139509613 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.248e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.007 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 ... 91523 Total number of batches ... 1438 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6641044684624831 0.00e+00 3.97e-05 1.08e-03 4.01e-03 0.700 1.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -600.6641397397618221 -3.53e-05 1.21e-04 3.47e-03 3.11e-03 1.2 *** Restarting incremental Fock matrix formation *** 3 -600.6642293029137818 -8.96e-05 2.06e-05 3.97e-04 1.11e-04 1.6 4 -600.6642301758281519 -8.73e-07 1.45e-05 3.53e-04 6.87e-05 1.3 5 -600.6642297034641160 4.72e-07 1.16e-05 2.82e-04 1.33e-04 1.3 6 -600.6642302931873019 -5.90e-07 5.04e-06 1.39e-04 2.23e-05 1.2 7 -600.6642302295374520 6.36e-08 3.46e-06 9.47e-05 4.39e-05 1.2 8 -600.6642303097694366 -8.02e-08 1.14e-06 2.91e-05 5.65e-06 2.0 9 -600.6642303077383076 2.03e-09 7.41e-07 2.01e-05 1.09e-05 3.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66423031401450 Eh -16344.90467 eV Components: Nuclear Repulsion : 699.12113950961316 Eh 19024.05337 eV Electronic Energy : -1299.78536982362766 Eh -35368.95804 eV One Electron Energy: -2204.52825056455868 Eh -59988.26344 eV Two Electron Energy: 904.74288074093113 Eh 24619.30541 eV Virial components: Potential Energy : -1195.81709282087013 Eh -32539.83739 eV Kinetic Energy : 595.15286250685551 Eh 16194.93272 eV Virial Ratio : 2.00926042392528 DFT components: N(Alpha) : 43.000004458917 electrons N(Beta) : 43.000004458917 electrons N(Total) : 86.000008917835 electrons E(X) : -75.950962632535 Eh E(C) : -2.946801242331 Eh E(XC) : -78.897763874866 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0311e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0067e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.4097e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1074e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0857e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8314e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 19.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021724713 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685955027280 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.9 sec) XC gradient ... done ( 7.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297081 0.000235874 -0.000025043 2 C : 0.000398291 -0.000067355 -0.000057217 3 N : 0.000207645 -0.000314457 -0.000048508 4 C : 0.000119277 0.000449569 0.000011754 5 C : -0.000287355 0.000145579 0.000046361 6 C : -0.000518463 0.000022764 0.000067317 7 N : -0.000350768 -0.000001056 0.000045666 8 C : -0.000127337 -0.000011925 0.000017129 9 N : -0.000429816 -0.000183334 0.000040561 10 C : 0.000118516 -0.000515231 -0.000044145 11 O : 0.000425778 -0.000080930 -0.000065177 12 O : 0.000109963 0.000451259 0.000013191 13 H : 0.000034066 -0.000122483 0.000027434 14 H : 0.000161711 0.000106420 -0.000014675 15 H : -0.000085790 -0.000013808 0.000010343 16 H : 0.000035317 -0.000095004 -0.000027219 17 H : 0.000010896 -0.000126137 -0.000020936 18 H : -0.000119011 0.000120257 0.000023164 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 ... 0.0014905333 RMS gradient ... 0.0002028359 MAX gradient ... 0.0005184629 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000145146 -0.000082493 0.000226387 2 C : 0.000070207 0.000028401 0.000202134 3 N : -0.000048590 0.000132549 -0.000039552 4 C : 0.000221407 -0.000059783 -0.000553190 5 C : 0.000131168 -0.000339378 0.000137033 6 C : 0.000074353 0.000061841 0.000079151 7 N : -0.000161357 0.000295119 -0.000135549 8 C : 0.000316192 0.000134228 0.000189773 9 N : -0.000336194 -0.000054626 -0.000127468 10 C : 0.000066791 0.000064443 0.000024229 11 O : 0.000007945 -0.000030878 -0.000149107 12 O : -0.000136261 0.000079035 0.000189828 13 H : -0.000052701 -0.000014310 0.000008377 14 H : -0.000002627 0.000023787 -0.000033154 15 H : 0.000006963 -0.000156893 -0.000025185 16 H : -0.000016111 -0.000007029 0.000009628 17 H : 0.000004851 -0.000022885 -0.000033615 18 H : -0.000000892 -0.000051130 0.000030281 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000257847 0.0000424145 -0.0000873497 Norm of the Cartesian gradient ... 0.0011042224 RMS gradient ... 0.0001502656 MAX gradient ... 0.0005531899 ------- TIMINGS ------- Total SCF gradient time .... 9.537 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.331 sec ( 3.5%) RI-J Coulomb gradient .... 1.890 sec ( 19.8%) XC gradient .... 7.281 sec ( 76.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.685955027 Eh Current gradient norm .... 0.001104222 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 .... 0.999771667 Lowest eigenvalues of augmented Hessian: -0.000005474 0.004654968 0.006909390 0.014766744 0.016229687 Length of the computed step .... 0.021373387 The final length of the internal step .... 0.021373387 Converting the step to Cartesian space: Initial RMS(Int)= 0.0022405397 Transforming coordinates: Iter 0: RMS(Cart)= 0.0026874464 RMS(Int)= 0.6584572480 done Storing new coordinates .... done The predicted energy change is .... -0.000002738 Previously predicted energy change .... -0.000007669 Actually observed energy change .... -0.000007385 Ratio of predicted to observed change .... 0.963051226 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000073852 0.0000050000 NO RMS gradient 0.0000701989 0.0001000000 YES MAX gradient 0.0002373682 0.0003000000 YES RMS step 0.0022405397 0.0020000000 NO MAX step 0.0071039341 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.02 Max(Dihed) 0.41 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) 1.4058 -0.000040 0.0001 1.4060 2. B(N 2,C 1) 1.4034 0.000013 -0.0000 1.4033 3. B(C 3,N 0) 1.4146 -0.000123 0.0001 1.4147 4. B(C 4,C 3) 1.4435 -0.000014 0.0001 1.4436 5. B(C 5,C 4) 1.3965 -0.000142 0.0001 1.3966 6. B(C 5,N 2) 1.3796 -0.000043 0.0001 1.3797 7. B(N 6,C 4) 1.3811 0.000092 -0.0002 1.3809 8. B(C 7,N 6) 1.3648 -0.000001 -0.0002 1.3646 9. B(N 8,C 7) 1.3334 -0.000120 0.0002 1.3336 10. B(N 8,C 5) 1.3640 0.000110 -0.0002 1.3638 11. B(C 9,N 2) 1.4567 -0.000021 -0.0000 1.4566 12. B(O 10,C 1) 1.2233 0.000040 -0.0001 1.2232 13. B(O 11,C 3) 1.2276 0.000093 -0.0001 1.2275 14. B(H 12,C 9) 1.1099 -0.000004 0.0000 1.1099 15. B(H 13,N 0) 1.0241 0.000013 -0.0000 1.0240 16. B(H 14,C 7) 1.0975 0.000008 -0.0000 1.0975 17. B(H 15,C 9) 1.1052 -0.000015 0.0000 1.1053 18. B(H 16,C 9) 1.1044 0.000011 -0.0000 1.1044 19. B(H 17,N 6) 1.0211 -0.000043 0.0000 1.0211 20. A(C 1,N 0,H 13) 113.73 0.000016 -0.00 113.73 21. A(C 3,N 0,H 13) 115.67 -0.000020 0.02 115.69 22. A(C 1,N 0,C 3) 130.60 0.000004 -0.02 130.58 23. A(N 0,C 1,N 2) 115.06 -0.000050 0.00 115.06 24. A(N 0,C 1,O 10) 122.31 0.000053 -0.00 122.30 25. A(N 2,C 1,O 10) 122.63 -0.000003 0.00 122.64 26. A(C 1,N 2,C 9) 118.72 -0.000040 0.00 118.72 27. A(C 5,N 2,C 9) 121.54 -0.000027 0.00 121.54 28. A(C 1,N 2,C 5) 119.72 0.000067 -0.01 119.71 29. A(C 4,C 3,O 11) 128.27 -0.000185 0.02 128.29 30. A(N 0,C 3,O 11) 122.76 0.000185 -0.02 122.74 31. A(N 0,C 3,C 4) 108.97 -0.000000 -0.01 108.96 32. A(C 3,C 4,N 6) 131.61 -0.000144 0.01 131.63 33. A(C 3,C 4,C 5) 123.70 0.000062 -0.01 123.69 34. A(C 5,C 4,N 6) 104.69 0.000082 -0.00 104.68 35. A(N 2,C 5,C 4) 121.95 -0.000082 0.02 121.96 36. A(C 4,C 5,N 8) 111.52 -0.000010 -0.00 111.52 37. A(N 2,C 5,N 8) 126.53 0.000092 -0.01 126.52 38. A(C 4,N 6,H 17) 124.94 0.000100 0.02 124.96 39. A(C 7,N 6,H 17) 128.32 0.000048 -0.01 128.31 40. A(C 4,N 6,C 7) 106.74 -0.000149 0.02 106.76 41. A(N 6,C 7,N 8) 112.84 0.000143 -0.01 112.83 42. A(N 8,C 7,H 14) 124.87 -0.000237 0.01 124.88 43. A(N 6,C 7,H 14) 122.29 0.000094 0.00 122.30 44. A(C 5,N 8,C 7) 104.21 -0.000066 0.01 104.22 45. A(H 15,C 9,H 16) 111.10 -0.000041 0.00 111.10 46. A(H 12,C 9,H 16) 109.14 -0.000014 0.01 109.14 47. A(N 2,C 9,H 16) 108.20 0.000020 -0.00 108.20 48. A(H 12,C 9,H 15) 108.19 0.000009 -0.00 108.19 49. A(N 2,C 9,H 15) 109.15 0.000005 0.01 109.15 50. A(N 2,C 9,H 12) 111.08 0.000021 -0.01 111.07 51. D(N 2,C 1,N 0,C 3) 0.38 -0.000022 0.27 0.65 52. D(N 2,C 1,N 0,H 13) -179.69 0.000031 -0.11 -179.80 53. D(O 10,C 1,N 0,H 13) 0.02 -0.000058 0.02 0.05 54. D(O 10,C 1,N 0,C 3) -179.91 -0.000112 0.41 -179.50 55. D(C 9,N 2,C 1,N 0) -179.24 -0.000025 0.15 -179.08 56. D(C 5,N 2,C 1,N 0) -0.68 -0.000044 -0.09 -0.77 57. D(C 5,N 2,C 1,O 10) 179.61 0.000046 -0.23 179.38 58. D(C 9,N 2,C 1,O 10) 1.05 0.000064 0.02 1.07 59. D(O 11,C 3,N 0,H 13) -0.09 -0.000110 0.39 0.31 60. D(O 11,C 3,N 0,C 1) 179.84 -0.000055 0.01 179.85 61. D(C 4,C 3,N 0,C 1) 0.03 0.000080 -0.34 -0.32 62. D(C 4,C 3,N 0,H 13) -179.90 0.000025 0.04 -179.86 63. D(N 6,C 4,C 3,N 0) -179.68 -0.000060 0.15 -179.53 64. D(C 5,C 4,C 3,O 11) -179.94 0.000064 -0.10 -180.05 65. D(C 5,C 4,C 3,N 0) -0.14 -0.000079 0.27 0.13 66. D(N 6,C 4,C 3,O 11) 0.52 0.000083 -0.23 0.29 67. D(N 8,C 5,C 4,N 6) -0.03 0.000023 -0.05 -0.08 68. D(N 2,C 5,C 4,N 6) 179.47 0.000013 -0.03 179.44 69. D(N 2,C 5,C 4,C 3) -0.17 0.000028 -0.13 -0.30 70. D(N 8,C 5,N 2,C 9) -1.44 0.000009 -0.20 -1.64 71. D(N 8,C 5,N 2,C 1) -179.96 0.000028 0.05 -179.91 72. D(N 8,C 5,C 4,C 3) -179.68 0.000039 -0.15 -179.82 73. D(C 4,C 5,N 2,C 9) 179.13 0.000022 -0.22 178.91 74. D(C 4,C 5,N 2,C 1) 0.61 0.000041 0.03 0.65 75. D(H 17,N 6,C 4,C 5) 179.74 -0.000013 0.19 179.93 76. D(H 17,N 6,C 4,C 3) -0.65 -0.000029 0.30 -0.36 77. D(C 7,N 6,C 4,C 5) 0.07 0.000028 -0.01 0.06 78. D(C 7,N 6,C 4,C 3) 179.67 0.000012 0.10 179.77 79. D(H 14,C 7,N 6,C 4) 179.96 -0.000001 -0.03 179.94 80. D(N 8,C 7,N 6,H 17) -179.75 -0.000031 -0.13 -179.88 81. D(N 8,C 7,N 6,C 4) -0.08 -0.000073 0.07 -0.01 82. D(H 14,C 7,N 6,H 17) 0.30 0.000041 -0.23 0.07 83. D(C 5,N 8,C 7,H 14) -179.99 0.000011 -0.01 -179.99 84. D(C 5,N 8,C 7,N 6) 0.06 0.000085 -0.10 -0.04 85. D(C 7,N 8,C 5,C 4) -0.01 -0.000065 0.09 0.08 86. D(C 7,N 8,C 5,N 2) -179.49 -0.000053 0.07 -179.41 87. D(H 16,C 9,N 2,C 1) -161.32 0.000043 -0.34 -161.66 88. D(H 15,C 9,N 2,C 5) 141.17 0.000025 -0.08 141.08 89. D(H 15,C 9,N 2,C 1) -40.30 0.000008 -0.34 -40.64 90. D(H 12,C 9,N 2,C 5) -99.62 0.000052 -0.09 -99.71 91. D(H 12,C 9,N 2,C 1) 78.91 0.000034 -0.34 78.57 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.049 %) Internal coordinates : 0.000 s ( 0.056 %) B/P matrices and projection : 0.002 s ( 3.650 %) Hessian update/contruction : 0.063 s (93.578 %) Making the step : 0.001 s ( 1.373 %) Converting the step to Cartesian: 0.000 s ( 0.165 %) Storing new data : 0.000 s ( 0.083 %) Checking convergence : 0.000 s ( 0.108 %) Final printing : 0.001 s ( 0.936 %) Total time : 0.067 s Time for energy+gradient : 31.630 s Time for complete geometry iter : 31.795 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.497677 0.608244 -0.118779 C 1.705339 -0.777987 -0.228717 N 0.545776 -1.562450 -0.131753 C 0.309159 1.347571 0.086594 C -0.803400 0.432135 0.176389 C -0.675720 -0.954813 0.073410 N -2.154911 0.646431 0.361662 C -2.751363 -0.580948 0.362156 N -1.882989 -1.578303 0.189944 C 0.671794 -3.011266 -0.214537 O 2.816164 -1.261013 -0.399149 O 0.294379 2.572581 0.163734 H 1.025734 -3.436624 0.747548 H 2.356396 1.160856 -0.195538 H -3.833729 -0.706843 0.493248 H 1.409341 -3.267014 -0.996967 H -0.321728 -3.430824 -0.452276 H -2.591733 1.562371 0.475482 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.830199 1.149414 -0.224460 1 C 6.0000 0 12.011 3.222623 -1.470182 -0.432213 2 N 7.0000 0 14.007 1.031366 -2.952602 -0.248977 3 C 6.0000 0 12.011 0.584225 2.546540 0.163638 4 C 6.0000 0 12.011 -1.518205 0.816617 0.333326 5 C 6.0000 0 12.011 -1.276925 -1.804335 0.138724 6 N 7.0000 0 14.007 -4.072192 1.221577 0.683443 7 C 6.0000 0 12.011 -5.199323 -1.097832 0.684375 8 N 7.0000 0 14.007 -3.558333 -2.982561 0.358943 9 C 6.0000 0 12.011 1.269507 -5.690469 -0.405415 10 O 8.0000 0 15.999 5.321779 -2.382969 -0.754283 11 O 8.0000 0 15.999 0.556295 4.861473 0.309413 12 H 1.0000 0 1.008 1.938357 -6.494277 1.412660 13 H 1.0000 0 1.008 4.452943 2.193700 -0.369513 14 H 1.0000 0 1.008 -7.244697 -1.335740 0.932104 15 H 1.0000 0 1.008 2.663269 -6.173761 -1.883995 16 H 1.0000 0 1.008 -0.607978 -6.483318 -0.854679 17 H 1.0000 0 1.008 -4.897665 2.952454 0.898531 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406002857583 0.00000000 0.00000000 N 2 1 0 1.403343032167 115.06793018 0.00000000 C 1 2 3 1.414693918930 130.59374403 0.65529503 C 4 1 2 1.443562417393 108.97196220 359.67821580 C 3 2 1 1.379624956178 119.71275120 359.23892485 N 5 4 1 1.380881270126 131.62441180 180.45795261 C 7 5 4 1.364629735261 106.75337710 179.76847186 N 8 7 5 1.333584742822 112.83019016 0.00000000 C 3 2 1 1.456641004897 118.72342654 180.92298222 O 2 1 3 1.223231043722 122.29937737 179.85248643 O 4 1 2 1.227524802142 122.73630457 179.83746263 H 10 3 2 1.109868682028 111.07049213 78.57101372 H 1 2 3 1.024046265857 113.72419965 180.19576372 H 8 7 5 1.097519845499 122.29371779 179.93848083 H 10 3 2 1.105251281117 109.15430470 319.36406834 H 10 3 2 1.104370701018 108.19613578 198.34217898 H 7 5 4 1.021134172116 124.94841101 359.64073210 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656960344342 0.00000000 0.00000000 N 2 1 0 2.651934002742 115.06793018 0.00000000 C 1 2 3 2.673384070101 130.59374403 0.65529503 C 4 1 2 2.727937626095 108.97196220 359.67821580 C 3 2 1 2.607113334700 119.71275120 359.23892485 N 5 4 1 2.609487424000 131.62441180 180.45795261 C 7 5 4 2.578776473848 106.75337710 179.76847186 N 8 7 5 2.520109940310 112.83019016 0.00000000 C 3 2 1 2.752652574695 118.72342654 180.92298222 O 2 1 3 2.311571671146 122.29937737 179.85248643 O 4 1 2 2.319685698644 122.73630457 179.83746263 H 10 3 2 2.097347853648 111.07049213 78.57101372 H 1 2 3 1.935166990934 113.72419965 180.19576372 H 8 7 5 2.074011934536 122.29371779 179.93848083 H 10 3 2 2.088622230477 109.15430470 319.36406834 H 10 3 2 2.086958175250 108.19613578 198.34217898 H 7 5 4 1.929663931288 124.94841101 359.64073210 ------------------------------------------------------------------------------ ___ / \ - 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3673 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9626 la=0 lb=0: 1042 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.119864454905 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.247e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.007 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 ... 91521 Total number of batches ... 1438 Average number of points per batch ... 63 Average number of grid points per atom ... 5084 Grids setup in 1.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.3 sec Maximum memory used throughout the entire GUESS-calculation: 14.1 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 -600.6642145166365481 0.00e+00 1.02e-04 2.62e-03 1.13e-04 1.4 *** Restarting incremental Fock matrix formation *** 2 -600.6642311265682110 -1.66e-05 3.56e-05 8.79e-04 1.02e-04 1.4 3 -600.6642322680859252 -1.14e-06 1.44e-05 4.18e-04 6.28e-05 1.2 4 -600.6642318428459930 4.25e-07 1.19e-05 3.35e-04 1.63e-04 1.2 5 -600.6642323432729427 -5.00e-07 3.88e-06 8.76e-05 1.59e-05 1.2 6 -600.6642323056216810 3.77e-08 2.63e-06 7.32e-05 3.49e-05 1.2 7 -600.6642323534344996 -4.78e-08 1.05e-06 2.93e-05 3.49e-06 1.1 8 -600.6642323555061012 -2.07e-09 7.18e-07 2.30e-05 8.42e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66423235519437 Eh -16344.90472 eV Components: Nuclear Repulsion : 699.11986445490470 Eh 19024.01867 eV Electronic Energy : -1299.78409681009907 Eh -35368.92340 eV One Electron Energy: -2204.52598738038751 Eh -59988.20186 eV Two Electron Energy: 904.74189057028843 Eh 24619.27846 eV Virial components: Potential Energy : -1195.81732392918002 Eh -32539.84368 eV Kinetic Energy : 595.15309157398576 Eh 16194.93896 eV Virial Ratio : 2.00926003890299 DFT components: N(Alpha) : 43.000003723674 electrons N(Beta) : 43.000003723674 electrons N(Total) : 86.000007447348 electrons E(X) : -75.951018306039 Eh E(C) : -2.946800941396 Eh E(XC) : -78.897819247435 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0716e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3021e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1816e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1170e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.4197e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.6923e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 10 sec Finished LeanSCF after 10.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021724550 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685956905007 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297022 0.000235986 -0.000025791 2 C : 0.000398215 -0.000067356 -0.000057571 3 N : 0.000207522 -0.000314498 -0.000049309 4 C : 0.000119386 0.000449575 0.000012625 5 C : -0.000287544 0.000145475 0.000046371 6 C : -0.000518422 0.000022811 0.000067148 7 N : -0.000350707 -0.000001164 0.000045854 8 C : -0.000127357 -0.000011831 0.000016951 9 N : -0.000429762 -0.000183262 0.000040437 10 C : 0.000118547 -0.000515229 -0.000043823 11 O : 0.000425789 -0.000080900 -0.000065037 12 O : 0.000110093 0.000451204 0.000013785 13 H : 0.000034172 -0.000122378 0.000027449 14 H : 0.000161772 0.000106383 -0.000014383 15 H : -0.000085798 -0.000013798 0.000010320 16 H : 0.000035220 -0.000095128 -0.000027277 17 H : 0.000010914 -0.000126111 -0.000020710 18 H : -0.000119062 0.000120223 0.000022962 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 ... 0.0014905301 RMS gradient ... 0.0002028355 MAX gradient ... 0.0005184218 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000049745 0.000074171 0.000003434 2 C : 0.000083644 -0.000066776 -0.000192483 3 N : -0.000019058 0.000033128 -0.000088750 4 C : 0.000222998 0.000013573 0.000347582 5 C : -0.000103829 -0.000284635 -0.000007697 6 C : -0.000000187 0.000003535 -0.000008353 7 N : -0.000040483 0.000124349 -0.000094345 8 C : 0.000193903 0.000347276 0.000042845 9 N : -0.000068417 -0.000087658 0.000051394 10 C : 0.000030253 0.000053631 0.000041834 11 O : -0.000061223 0.000021878 0.000051112 12 O : -0.000111704 -0.000005741 -0.000148510 13 H : -0.000060510 -0.000016605 0.000020852 14 H : -0.000002121 -0.000005113 0.000006657 15 H : 0.000013205 -0.000142471 -0.000002519 16 H : -0.000005318 0.000016533 0.000004435 17 H : 0.000007770 -0.000032781 -0.000012983 18 H : -0.000029178 -0.000046293 -0.000014507 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000218638 0.0000428023 -0.0000853548 Norm of the Cartesian gradient ... 0.0007786141 RMS gradient ... 0.0001059560 MAX gradient ... 0.0003475825 ------- TIMINGS ------- Total SCF gradient time .... 9.042 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.266 sec ( 2.9%) RI-J Coulomb gradient .... 1.667 sec ( 18.4%) XC gradient .... 7.077 sec ( 78.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.685956905 Eh Current gradient norm .... 0.000778614 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 .... 0.999968535 Lowest eigenvalues of augmented Hessian: -0.000002125 0.004810444 0.006893326 0.013614643 0.016106634 Length of the computed step .... 0.007933011 The final length of the internal step .... 0.007933011 Converting the step to Cartesian space: Initial RMS(Int)= 0.0008316056 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011761069 RMS(Int)= 0.6585012946 done Storing new coordinates .... done The predicted energy change is .... -0.000001063 Previously predicted energy change .... -0.000002738 Actually observed energy change .... -0.000001878 Ratio of predicted to observed change .... 0.685801472 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000018777 0.0000050000 YES RMS gradient 0.0000532842 0.0001000000 YES MAX gradient 0.0002036066 0.0003000000 YES RMS step 0.0008316056 0.0020000000 YES MAX step 0.0034216578 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.20 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) 1.4060 0.000056 -0.0001 1.4059 2. B(N 2,C 1) 1.4033 0.000035 -0.0001 1.4033 3. B(C 3,N 0) 1.4147 -0.000052 0.0001 1.4148 4. B(C 4,C 3) 1.4436 0.000046 -0.0000 1.4435 5. B(C 5,C 4) 1.3966 -0.000085 0.0001 1.3967 6. B(C 5,N 2) 1.3796 -0.000024 0.0000 1.3796 7. B(N 6,C 4) 1.3809 -0.000021 -0.0000 1.3808 8. B(C 7,N 6) 1.3646 -0.000129 0.0001 1.3647 9. B(N 8,C 7) 1.3336 0.000020 0.0000 1.3336 10. B(N 8,C 5) 1.3638 -0.000033 -0.0001 1.3637 11. B(C 9,N 2) 1.4566 -0.000027 0.0000 1.4567 12. B(O 10,C 1) 1.2232 -0.000072 0.0000 1.2233 13. B(O 11,C 3) 1.2275 -0.000014 -0.0000 1.2275 14. B(H 12,C 9) 1.1099 0.000005 -0.0000 1.1099 15. B(H 13,N 0) 1.0240 -0.000005 -0.0000 1.0240 16. B(H 14,C 7) 1.0975 0.000003 -0.0000 1.0975 17. B(H 15,C 9) 1.1053 -0.000010 0.0000 1.1053 18. B(H 16,C 9) 1.1044 0.000007 -0.0000 1.1044 19. B(H 17,N 6) 1.0211 -0.000031 0.0000 1.0212 20. A(C 1,N 0,H 13) 113.72 0.000014 -0.00 113.72 21. A(C 3,N 0,H 13) 115.68 0.000016 -0.00 115.68 22. A(C 1,N 0,C 3) 130.59 -0.000031 0.00 130.60 23. A(N 0,C 1,N 2) 115.07 -0.000016 -0.00 115.06 24. A(N 0,C 1,O 10) 122.30 0.000011 -0.00 122.30 25. A(N 2,C 1,O 10) 122.63 0.000004 0.00 122.64 26. A(C 1,N 2,C 9) 118.72 0.000003 0.00 118.73 27. A(C 5,N 2,C 9) 121.54 -0.000032 0.01 121.55 28. A(C 1,N 2,C 5) 119.71 0.000029 -0.01 119.70 29. A(C 4,C 3,O 11) 128.29 -0.000115 0.02 128.31 30. A(N 0,C 3,O 11) 122.74 0.000100 -0.02 122.72 31. A(N 0,C 3,C 4) 108.97 0.000014 -0.00 108.97 32. A(C 3,C 4,N 6) 131.62 -0.000125 0.02 131.65 33. A(C 3,C 4,C 5) 123.69 0.000026 -0.01 123.68 34. A(C 5,C 4,N 6) 104.68 0.000100 -0.02 104.67 35. A(N 2,C 5,C 4) 121.96 -0.000021 0.01 121.96 36. A(C 4,C 5,N 8) 111.52 -0.000036 0.00 111.52 37. A(N 2,C 5,N 8) 126.52 0.000057 -0.01 126.51 38. A(C 4,N 6,H 17) 124.95 0.000101 -0.01 124.94 39. A(C 7,N 6,H 17) 128.30 0.000011 0.02 128.31 40. A(C 4,N 6,C 7) 106.75 -0.000112 0.02 106.77 41. A(N 6,C 7,N 8) 112.83 0.000108 -0.02 112.81 42. A(N 8,C 7,H 14) 124.88 -0.000204 0.04 124.92 43. A(N 6,C 7,H 14) 122.29 0.000096 -0.03 122.27 44. A(C 5,N 8,C 7) 104.21 -0.000060 0.01 104.22 45. A(H 15,C 9,H 16) 111.10 -0.000023 0.01 111.12 46. A(H 12,C 9,H 16) 109.14 -0.000030 0.01 109.15 47. A(N 2,C 9,H 16) 108.20 0.000043 -0.01 108.19 48. A(H 12,C 9,H 15) 108.19 0.000025 -0.01 108.18 49. A(N 2,C 9,H 15) 109.15 -0.000031 0.00 109.16 50. A(N 2,C 9,H 12) 111.07 0.000016 -0.01 111.06 51. D(N 2,C 1,N 0,C 3) 0.66 -0.000014 0.02 0.67 52. D(N 2,C 1,N 0,H 13) -179.80 -0.000004 -0.04 -179.84 53. D(O 10,C 1,N 0,H 13) 0.05 0.000040 -0.06 -0.01 54. D(O 10,C 1,N 0,C 3) -179.49 0.000030 -0.01 -179.50 55. D(C 9,N 2,C 1,N 0) -179.08 0.000049 -0.11 -179.19 56. D(C 5,N 2,C 1,N 0) -0.76 0.000028 0.01 -0.75 57. D(C 5,N 2,C 1,O 10) 179.39 -0.000017 0.03 179.42 58. D(C 9,N 2,C 1,O 10) 1.07 0.000004 -0.09 0.98 59. D(O 11,C 3,N 0,H 13) 0.30 0.000081 -0.06 0.24 60. D(O 11,C 3,N 0,C 1) 179.84 0.000091 -0.11 179.73 61. D(C 4,C 3,N 0,C 1) -0.32 -0.000022 -0.01 -0.33 62. D(C 4,C 3,N 0,H 13) -179.85 -0.000032 0.04 -179.81 63. D(N 6,C 4,C 3,N 0) -179.54 0.000063 -0.05 -179.59 64. D(C 5,C 4,C 3,O 11) 179.95 -0.000074 0.09 180.03 65. D(C 5,C 4,C 3,N 0) 0.12 0.000047 -0.03 0.09 66. D(N 6,C 4,C 3,O 11) 0.29 -0.000058 0.07 0.35 67. D(N 8,C 5,C 4,N 6) -0.09 -0.000059 0.08 -0.01 68. D(N 2,C 5,C 4,N 6) 179.43 -0.000050 0.07 179.50 69. D(N 2,C 5,C 4,C 3) -0.31 -0.000037 0.06 -0.26 70. D(N 8,C 5,N 2,C 9) -1.65 -0.000016 0.06 -1.58 71. D(N 8,C 5,N 2,C 1) -179.91 0.000005 -0.06 -179.97 72. D(N 8,C 5,C 4,C 3) -179.83 -0.000046 0.06 -179.76 73. D(C 4,C 5,N 2,C 9) 178.91 -0.000025 0.07 178.99 74. D(C 4,C 5,N 2,C 1) 0.65 -0.000004 -0.05 0.60 75. D(H 17,N 6,C 4,C 5) 179.93 0.000022 -0.04 179.90 76. D(H 17,N 6,C 4,C 3) -0.36 0.000008 -0.02 -0.38 77. D(C 7,N 6,C 4,C 5) 0.06 0.000058 -0.08 -0.02 78. D(C 7,N 6,C 4,C 3) 179.77 0.000044 -0.06 179.71 79. D(H 14,C 7,N 6,C 4) 179.94 -0.000029 0.02 179.96 80. D(N 8,C 7,N 6,H 17) -179.88 -0.000003 0.01 -179.87 81. D(N 8,C 7,N 6,C 4) -0.01 -0.000041 0.05 0.03 82. D(H 14,C 7,N 6,H 17) 0.07 0.000009 -0.02 0.05 83. D(C 5,N 8,C 7,H 14) -179.99 -0.000008 0.03 -179.96 84. D(C 5,N 8,C 7,N 6) -0.04 0.000004 0.00 -0.04 85. D(C 7,N 8,C 5,C 4) 0.08 0.000034 -0.05 0.03 86. D(C 7,N 8,C 5,N 2) -179.41 0.000026 -0.05 -179.45 87. D(H 16,C 9,N 2,C 1) -161.66 0.000030 -0.08 -161.73 88. D(H 15,C 9,N 2,C 5) 141.08 0.000030 -0.18 140.90 89. D(H 15,C 9,N 2,C 1) -40.64 0.000010 -0.06 -40.70 90. D(H 12,C 9,N 2,C 5) -99.71 0.000051 -0.20 -99.91 91. D(H 12,C 9,N 2,C 1) 78.57 0.000031 -0.08 78.50 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.075 %) Internal coordinates : 0.000 s ( 0.082 %) B/P matrices and projection : 0.001 s ( 2.212 %) Hessian update/contruction : 0.041 s (93.216 %) Making the step : 0.001 s ( 2.019 %) Converting the step to Cartesian: 0.000 s ( 0.241 %) Storing new data : 0.000 s ( 0.116 %) Checking convergence : 0.000 s ( 0.531 %) Final printing : 0.001 s ( 1.509 %) Total time : 0.044 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 13 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.497562 0.608209 -0.119171 C 1.705370 -0.778038 -0.227915 N 0.545925 -1.562522 -0.130569 C 0.308976 1.347750 0.085644 C -0.803521 0.432361 0.176084 C -0.675675 -0.954712 0.073567 N -2.154986 0.646215 0.361987 C -2.751558 -0.581191 0.361583 N -1.882911 -1.578290 0.189173 C 0.671798 -3.011309 -0.214505 O 2.816270 -1.261036 -0.398091 O 0.294848 2.572700 0.163682 H 1.027793 -3.437141 0.746610 H 2.356349 1.160745 -0.195621 H -3.833974 -0.706592 0.492659 H 1.407886 -3.266588 -0.998496 H -0.322247 -3.430646 -0.450390 H -2.591718 1.562190 0.476217 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.829982 1.149348 -0.225201 1 C 6.0000 0 12.011 3.222682 -1.470279 -0.430697 2 N 7.0000 0 14.007 1.031649 -2.952738 -0.246739 3 C 6.0000 0 12.011 0.583880 2.546878 0.161843 4 C 6.0000 0 12.011 -1.518435 0.817044 0.332750 5 C 6.0000 0 12.011 -1.276841 -1.804145 0.139021 6 N 7.0000 0 14.007 -4.072332 1.221168 0.684056 7 C 6.0000 0 12.011 -5.199691 -1.098292 0.683292 8 N 7.0000 0 14.007 -3.558187 -2.982536 0.357485 9 C 6.0000 0 12.011 1.269515 -5.690549 -0.405355 10 O 8.0000 0 15.999 5.321978 -2.383013 -0.752282 11 O 8.0000 0 15.999 0.557182 4.861698 0.309315 12 H 1.0000 0 1.008 1.942247 -6.495256 1.410888 13 H 1.0000 0 1.008 4.452854 2.193491 -0.369671 14 H 1.0000 0 1.008 -7.245161 -1.335265 0.930990 15 H 1.0000 0 1.008 2.660519 -6.172957 -1.886883 16 H 1.0000 0 1.008 -0.608958 -6.482982 -0.851113 17 H 1.0000 0 1.008 -4.897636 2.952112 0.899921 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405947604681 0.00000000 0.00000000 N 2 1 0 1.403283310367 115.06917711 0.00000000 C 1 2 3 1.414781659419 130.59985803 0.67187453 C 4 1 2 1.443525644554 108.96899563 359.66857898 C 3 2 1 1.379641462185 119.70720766 359.25135397 N 5 4 1 1.380850552188 131.64440847 180.41099231 C 7 5 4 1.364706597104 106.76884283 179.71064317 N 8 7 5 1.333595849385 112.81495035 0.03282590 C 3 2 1 1.456665158726 118.72571210 180.81549756 O 2 1 3 1.223251768256 122.29683833 179.83083064 O 4 1 2 1.227514283238 122.71805985 179.72359589 H 10 3 2 1.109867610104 111.06466454 78.49627437 H 1 2 3 1.024039287509 113.72056976 180.15992402 H 8 7 5 1.097511198451 122.26658329 179.95767012 H 10 3 2 1.105275733648 109.15565658 319.30328995 H 10 3 2 1.104360003149 108.19092885 198.26752320 H 7 5 4 1.021173452429 124.92833429 359.62121584 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656855931490 0.00000000 0.00000000 N 2 1 0 2.651821144895 115.06917711 0.00000000 C 1 2 3 2.673549875596 130.59985803 0.67187453 C 4 1 2 2.727868135498 108.96899563 359.66857898 C 3 2 1 2.607144526532 119.70720766 359.25135397 N 5 4 1 2.609429375510 131.64440847 180.41099231 C 7 5 4 2.578921721682 106.76884283 179.71064317 N 8 7 5 2.520130928672 112.81495035 0.03282590 C 3 2 1 2.752698218818 118.72571210 180.81549756 O 2 1 3 2.311610834839 122.29683833 179.83083064 O 4 1 2 2.319665820796 122.71805985 179.72359589 H 10 3 2 2.097345828006 111.06466454 78.49627437 H 1 2 3 1.935153803769 113.72056976 180.15992402 H 8 7 5 2.073995593984 122.26658329 179.95767012 H 10 3 2 2.088668439063 109.15565658 319.30328995 H 10 3 2 2.086937959207 108.19092885 198.26752320 H 7 5 4 1.929738160321 124.92833429 359.62121584 --------------------- 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 12H basis set group => 4 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H 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 12H basis set group => 4 Atom 13H basis set group => 4 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H 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 ... 18 Number of basis functions ... 198 Number of shells ... 90 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 ... 654 # of shells in Aux-J ... 210 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3673 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9626 la=0 lb=0: 1042 shell pairs la=1 lb=0: 1307 shell pairs la=1 lb=1: 434 shell pairs la=2 lb=0: 494 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 71 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.41 MB left = 4087.59 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115610430466 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.244e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.007 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 ... 91522 Total number of batches ... 1438 Average number of points per batch ... 63 Average number of grid points per atom ... 5085 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 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 .... 654 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 198 Nuclear Repulsion ENuc .... 699.1156104305 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: 14.1 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 -600.6642310076922513 0.00e+00 3.03e-05 6.83e-04 3.73e-05 1.6 *** Restarting incremental Fock matrix formation *** 2 -600.6642337885630241 -2.78e-06 1.29e-05 2.54e-04 3.76e-05 1.9 3 -600.6642339832492326 -1.95e-07 5.13e-06 1.68e-04 3.39e-05 3.4 4 -600.6642339145098504 6.87e-08 4.26e-06 1.06e-04 6.48e-05 2.8 5 -600.6642340011735541 -8.67e-08 1.81e-06 5.41e-05 8.69e-06 1.9 6 -600.6642339933437142 7.83e-09 1.41e-06 4.11e-05 1.99e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66423400070516 Eh -16344.90477 eV Components: Nuclear Repulsion : 699.11561043046572 Eh 19023.90292 eV Electronic Energy : -1299.77984443117111 Eh -35368.80768 eV One Electron Energy: -2204.51758858088806 Eh -59987.97331 eV Two Electron Energy: 904.73774414971706 Eh 24619.16563 eV Virial components: Potential Energy : -1195.81707148416308 Eh -32539.83681 eV Kinetic Energy : 595.15283748345780 Eh 16194.93204 eV Virial Ratio : 2.00926047255450 DFT components: N(Alpha) : 43.000003747055 electrons N(Beta) : 43.000003747055 electrons N(Total) : 86.000007494110 electrons E(X) : -75.950963249443 Eh E(C) : -2.946798254233 Eh E(XC) : -78.897761503676 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.8298e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1064e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4066e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.0464e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9907e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8482e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.736882 -509.8565 1 2.0000 -18.733569 -509.7663 2 2.0000 -14.083669 -383.2361 3 2.0000 -14.062547 -382.6614 4 2.0000 -14.047273 -382.2457 5 2.0000 -14.005623 -381.1124 6 2.0000 -10.029964 -272.9292 7 2.0000 -10.010334 -272.3950 8 2.0000 -9.982164 -271.6285 9 2.0000 -9.978226 -271.5213 10 2.0000 -9.945353 -270.6268 11 2.0000 -9.939869 -270.4776 12 2.0000 -0.974409 -26.5150 13 2.0000 -0.954050 -25.9610 14 2.0000 -0.939405 -25.5625 15 2.0000 -0.882663 -24.0185 16 2.0000 -0.839307 -22.8387 17 2.0000 -0.812552 -22.1107 18 2.0000 -0.710472 -19.3329 19 2.0000 -0.655146 -17.8274 20 2.0000 -0.619507 -16.8576 21 2.0000 -0.597437 -16.2571 22 2.0000 -0.576039 -15.6748 23 2.0000 -0.540605 -14.7106 24 2.0000 -0.508501 -13.8370 25 2.0000 -0.471321 -12.8253 26 2.0000 -0.449809 -12.2399 27 2.0000 -0.447070 -12.1654 28 2.0000 -0.412860 -11.2345 29 2.0000 -0.410697 -11.1756 30 2.0000 -0.408321 -11.1110 31 2.0000 -0.385415 -10.4877 32 2.0000 -0.379152 -10.3172 33 2.0000 -0.368853 -10.0370 34 2.0000 -0.354646 -9.6504 35 2.0000 -0.345827 -9.4104 36 2.0000 -0.303364 -8.2550 37 2.0000 -0.263085 -7.1589 38 2.0000 -0.261346 -7.1116 39 2.0000 -0.245971 -6.6932 40 2.0000 -0.243252 -6.6192 41 2.0000 -0.217562 -5.9202 42 2.0000 -0.200177 -5.4471 43 0.0000 -0.069170 -1.8822 44 0.0000 -0.017129 -0.4661 45 0.0000 -0.009510 -0.2588 46 0.0000 0.017043 0.4638 47 0.0000 0.050404 1.3716 48 0.0000 0.056590 1.5399 49 0.0000 0.064298 1.7496 50 0.0000 0.086241 2.3467 51 0.0000 0.098881 2.6907 52 0.0000 0.108237 2.9453 53 0.0000 0.122435 3.3316 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.151707 1 C : 0.178826 2 N : -0.254884 3 C : 0.146688 4 C : -0.114877 5 C : 0.067340 6 N : -0.045949 7 C : 0.118558 8 N : -0.145773 9 C : 0.090244 10 O : -0.208537 11 O : -0.178553 12 H : 0.053137 13 H : 0.147652 14 H : 0.036136 15 H : 0.059326 16 H : 0.059110 17 H : 0.143263 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.396492 s : 3.396492 pz : 1.586275 p : 3.738513 px : 1.106520 py : 1.045719 dz2 : 0.002126 d : 0.016702 dxz : 0.001673 dyz : 0.002782 dx2y2 : 0.004872 dxy : 0.005249 1 C s : 2.985764 s : 2.985764 pz : 0.920394 p : 2.708590 px : 0.887676 py : 0.900520 dz2 : 0.007850 d : 0.126820 dxz : 0.024610 dyz : 0.015548 dx2y2 : 0.040378 dxy : 0.038434 2 N s : 3.420081 s : 3.420081 pz : 1.571005 p : 3.808821 px : 1.092196 py : 1.145619 dz2 : 0.002481 d : 0.025982 dxz : 0.004274 dyz : 0.004382 dx2y2 : 0.005964 dxy : 0.008882 3 C s : 2.980332 s : 2.980332 pz : 0.900897 p : 2.761777 px : 0.986671 py : 0.874209 dz2 : 0.006356 d : 0.111203 dxz : 0.009125 dyz : 0.025427 dx2y2 : 0.021562 dxy : 0.048733 4 C s : 3.117386 s : 3.117386 pz : 1.154909 p : 2.947974 px : 0.870573 py : 0.922491 dz2 : 0.004870 d : 0.049518 dxz : 0.010327 dyz : 0.005802 dx2y2 : 0.016384 dxy : 0.012135 5 C s : 3.021004 s : 3.021004 pz : 1.017853 p : 2.836121 px : 0.836142 py : 0.982125 dz2 : 0.005726 d : 0.075536 dxz : 0.016428 dyz : 0.009660 dx2y2 : 0.023594 dxy : 0.020128 6 N s : 3.362124 s : 3.362124 pz : 1.508479 p : 3.660205 px : 1.121718 py : 1.030008 dz2 : 0.002185 d : 0.023620 dxz : 0.005622 dyz : 0.002753 dx2y2 : 0.006502 dxy : 0.006559 7 C s : 3.108727 s : 3.108727 pz : 1.008600 p : 2.705022 px : 0.874200 py : 0.822221 dz2 : 0.004769 d : 0.067693 dxz : 0.005668 dyz : 0.014227 dx2y2 : 0.025062 dxy : 0.017967 8 N s : 3.543295 s : 3.543295 pz : 1.201051 p : 3.573534 px : 0.980314 py : 1.392168 dz2 : 0.003295 d : 0.028945 dxz : 0.004000 dyz : 0.005557 dx2y2 : 0.005607 dxy : 0.010486 9 C s : 3.006945 s : 3.006945 pz : 1.051312 p : 2.867980 px : 1.033783 py : 0.782885 dz2 : 0.005810 d : 0.034831 dxz : 0.004547 dyz : 0.008753 dx2y2 : 0.010854 dxy : 0.004867 10 O s : 3.739724 s : 3.739724 pz : 1.447004 p : 4.451428 px : 1.363587 py : 1.640838 dz2 : 0.002064 d : 0.017385 dxz : 0.004630 dyz : 0.000947 dx2y2 : 0.004814 dxy : 0.004929 11 O s : 3.709870 s : 3.709870 pz : 1.422784 p : 4.451688 px : 1.715393 py : 1.313512 dz2 : 0.001952 d : 0.016995 dxz : 0.000041 dyz : 0.005277 dx2y2 : 0.005871 dxy : 0.003854 12 H s : 0.924589 s : 0.924589 pz : 0.011589 p : 0.022273 px : 0.006436 py : 0.004248 13 H s : 0.810819 s : 0.810819 pz : 0.010196 p : 0.041529 px : 0.019738 py : 0.011595 14 H s : 0.942054 s : 0.942054 pz : 0.005303 p : 0.021810 px : 0.014577 py : 0.001930 15 H s : 0.917978 s : 0.917978 pz : 0.009676 p : 0.022696 px : 0.009754 py : 0.003266 16 H s : 0.917959 s : 0.917959 pz : 0.005639 p : 0.022931 px : 0.013114 py : 0.004177 17 H s : 0.813668 s : 0.813668 pz : 0.010936 p : 0.043069 px : 0.009658 py : 0.022475 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.004977 1 C : 0.061667 2 N : -0.005736 3 C : 0.029914 4 C : -0.105212 5 C : 0.008729 6 N : 0.105822 7 C : 0.034229 8 N : -0.123729 9 C : 0.026224 10 O : -0.196881 11 O : -0.193204 12 H : 0.035848 13 H : 0.102249 14 H : 0.029702 15 H : 0.039868 16 H : 0.039423 17 H : 0.106110 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.085587 s : 3.085587 pz : 1.526087 p : 3.860904 px : 1.174991 py : 1.159826 dz2 : 0.005505 d : 0.048532 dxz : 0.003336 dyz : 0.005642 dx2y2 : 0.015671 dxy : 0.018378 1 C s : 2.812395 s : 2.812395 pz : 0.917731 p : 2.836268 px : 0.982907 py : 0.935630 dz2 : 0.017383 d : 0.289670 dxz : 0.048374 dyz : 0.031458 dx2y2 : 0.098229 dxy : 0.094226 2 N s : 3.073161 s : 3.073161 pz : 1.518225 p : 3.867591 px : 1.172765 py : 1.176601 dz2 : 0.005327 d : 0.064984 dxz : 0.008501 dyz : 0.007513 dx2y2 : 0.018687 dxy : 0.024956 3 C s : 2.831863 s : 2.831863 pz : 0.894947 p : 2.875281 px : 0.971880 py : 1.008455 dz2 : 0.015348 d : 0.262942 dxz : 0.018891 dyz : 0.049774 dx2y2 : 0.054966 dxy : 0.123963 4 C s : 2.848118 s : 2.848118 pz : 1.130341 p : 3.126539 px : 0.949229 py : 1.046969 dz2 : 0.011845 d : 0.130555 dxz : 0.021437 dyz : 0.012204 dx2y2 : 0.051386 dxy : 0.033683 5 C s : 2.823446 s : 2.823446 pz : 1.007270 p : 2.986842 px : 0.950158 py : 1.029413 dz2 : 0.012781 d : 0.180984 dxz : 0.032098 dyz : 0.020707 dx2y2 : 0.062330 dxy : 0.053069 6 N s : 3.043580 s : 3.043580 pz : 1.452044 p : 3.789239 px : 1.177996 py : 1.159200 dz2 : 0.004288 d : 0.061359 dxz : 0.011388 dyz : 0.005111 dx2y2 : 0.020727 dxy : 0.019846 7 C s : 2.861520 s : 2.861520 pz : 1.002675 p : 2.948556 px : 1.016777 py : 0.929104 dz2 : 0.010446 d : 0.155695 dxz : 0.008625 dyz : 0.029684 dx2y2 : 0.058614 dxy : 0.048325 8 N s : 3.249563 s : 3.249563 pz : 1.203554 p : 3.814166 px : 1.120030 py : 1.490582 dz2 : 0.006725 d : 0.060000 dxz : 0.008872 dyz : 0.006689 dx2y2 : 0.011744 dxy : 0.025970 9 C s : 2.842586 s : 2.842586 pz : 1.091444 p : 3.041574 px : 1.089639 py : 0.860491 dz2 : 0.014817 d : 0.089616 dxz : 0.013078 dyz : 0.021787 dx2y2 : 0.028089 dxy : 0.011845 10 O s : 3.554931 s : 3.554931 pz : 1.452067 p : 4.611417 px : 1.478828 py : 1.680522 dz2 : 0.004266 d : 0.030532 dxz : 0.006481 dyz : 0.001331 dx2y2 : 0.009030 dxy : 0.009424 11 O s : 3.556532 s : 3.556532 pz : 1.428569 p : 4.606824 px : 1.742569 py : 1.435686 dz2 : 0.004233 d : 0.029848 dxz : 0.000054 dyz : 0.006969 dx2y2 : 0.012672 dxy : 0.005921 12 H s : 0.900344 s : 0.900344 pz : 0.034604 p : 0.063808 px : 0.015552 py : 0.013652 13 H s : 0.778368 s : 0.778368 pz : 0.033576 p : 0.119383 px : 0.055187 py : 0.030620 14 H s : 0.901435 s : 0.901435 pz : 0.015957 p : 0.068863 px : 0.044593 py : 0.008312 15 H s : 0.893573 s : 0.893573 pz : 0.028148 p : 0.066559 px : 0.027693 py : 0.010718 16 H s : 0.893369 s : 0.893369 pz : 0.014138 p : 0.067208 px : 0.039564 py : 0.013506 17 H s : 0.774840 s : 0.774840 pz : 0.032355 p : 0.119050 px : 0.025849 py : 0.060846 ***************************** * 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 7.1517 7.0000 -0.1517 3.1654 3.1654 -0.0000 1 C 5.8212 6.0000 0.1788 4.3185 4.3185 0.0000 2 N 7.2549 7.0000 -0.2549 3.2964 3.2964 -0.0000 3 C 5.8533 6.0000 0.1467 4.2844 4.2844 -0.0000 4 C 6.1149 6.0000 -0.1149 3.7381 3.7381 0.0000 5 C 5.9327 6.0000 0.0673 4.0486 4.0486 0.0000 6 N 7.0459 7.0000 -0.0459 3.5057 3.5057 0.0000 7 C 5.8814 6.0000 0.1186 3.9676 3.9676 -0.0000 8 N 7.1458 7.0000 -0.1458 3.1398 3.1398 -0.0000 9 C 5.9098 6.0000 0.0902 3.9075 3.9075 0.0000 10 O 8.2085 8.0000 -0.2085 2.3238 2.3238 0.0000 11 O 8.1786 8.0000 -0.1786 2.3916 2.3916 0.0000 12 H 0.9469 1.0000 0.0531 0.9898 0.9898 0.0000 13 H 0.8523 1.0000 0.1477 1.0178 1.0178 0.0000 14 H 0.9639 1.0000 0.0361 0.9957 0.9957 -0.0000 15 H 0.9407 1.0000 0.0593 1.0084 1.0084 0.0000 16 H 0.9409 1.0000 0.0591 1.0186 1.0186 -0.0000 17 H 0.8567 1.0000 0.1433 0.9971 0.9971 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0723 B( 0-N , 3-C ) : 1.0384 B( 0-N , 13-H ) : 0.8893 B( 1-C , 2-N ) : 1.0451 B( 1-C , 10-O ) : 2.0772 B( 2-N , 5-C ) : 1.1208 B( 2-N , 9-C ) : 0.9617 B( 3-C , 4-C ) : 0.9965 B( 3-C , 11-O ) : 2.1757 B( 4-C , 5-C ) : 1.3215 B( 4-C , 6-N ) : 1.1970 B( 5-C , 8-N ) : 1.4223 B( 6-N , 7-C ) : 1.2668 B( 6-N , 17-H ) : 0.9145 B( 7-C , 8-N ) : 1.5343 B( 7-C , 14-H ) : 0.9692 B( 9-C , 12-H ) : 0.9704 B( 9-C , 15-H ) : 0.9586 B( 9-C , 16-H ) : 0.9546 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 14 sec Total time .... 14.059 sec Sum of individual times .... 12.596 sec ( 89.6%) SCF preparation .... 0.072 sec ( 0.5%) Fock matrix formation .... 11.105 sec ( 79.0%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 3.499 sec ( 31.5% of F) XC integration .... 7.782 sec ( 70.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.115 sec ( 27.2% of XC) Density eval. .... 1.350 sec ( 17.3% of XC) XC-Functional eval. .... 0.336 sec ( 4.3% of XC) XC-Potential eval. .... 1.595 sec ( 20.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.296 sec ( 2.1%) Total Energy calculation .... 0.441 sec ( 3.1%) Population analysis .... 0.051 sec ( 0.4%) Orbital Transformation .... 0.007 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.010 sec ( 0.1%) SOSCF solution .... 0.613 sec ( 4.4%) Finished LeanSCF after 14.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021724367 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.685958367595 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 18 Number of basis functions ... 198 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 ... 0.014959 -0.639247 0.040942 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 : -600.6642340007051644 Eh Basis : AO X Y Z Electronic contribution: 0.356692677 5.593848665 0.245671553 Nuclear contribution : -1.844929912 -5.685509267 -0.058290656 ----------------------------------------- Total Dipole Moment : -1.488237235 -0.091660602 0.187380896 ----------------------------------------- Magnitude (a.u.) : 1.502785192 Magnitude (Debye) : 3.819776396 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.045548 0.034839 0.019815 Rotational constants in MHz : 1365.493992 1044.449763 594.047209 Dipole components along the rotational axes: x,y,z [a.u.] : 1.328039 -0.703332 0.000074 x,y,z [Debye]: 3.375607 -1.787727 0.000189 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 12.6 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 ... 366.531 sec (= 6.109 min) Startup calculation ... 15.878 sec (= 0.265 min) 4.3 % SCF iterations ... 225.611 sec (= 3.760 min) 61.6 % Property calculations ... 0.272 sec (= 0.005 min) 0.1 % SCF Gradient evaluation ... 124.303 sec (= 2.072 min) 33.9 % Geometry relaxation ... 0.466 sec (= 0.008 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 6 minutes 8 seconds 952 msec