***************** * 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 11:36:11 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 26921 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine *********************************** *************************************** 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 .... 63 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 .... 105 ----------------------------------------------------------------- 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(O 10,C 1) 1.2235 1.031616 12. B(O 11,C 3) 1.2221 1.036862 13. B(C 12,H 9) 1.0781 0.376229 14. B(C 12,N 6) 1.3889 0.561867 15. B(C 13,N 0) 1.4826 0.398263 16. B(H 14,C 7) 1.0944 0.354323 17. B(H 15,C 13) 1.0988 0.348652 18. B(H 16,C 13) 1.0987 0.348763 19. B(H 17,C 13) 1.0985 0.349069 20. B(H 18,C 12) 1.1757 0.262846 21. B(H 19,C 12) 1.1312 0.309504 22. B(H 20,N 2) 1.0300 0.402056 23. A(C 1,N 0,C 3) 121.8642 0.385312 24. A(C 3,N 0,C 13) 119.0795 0.376347 25. A(C 1,N 0,C 13) 117.5597 0.375454 26. A(N 0,C 1,N 2) 120.0932 0.385109 27. A(N 0,C 1,O 10) 120.0642 0.444312 28. A(N 2,C 1,O 10) 119.6768 0.445176 29. A(C 1,N 2,C 5) 115.4596 0.393086 30. A(C 5,N 2,H 20) 122.2702 0.343091 31. A(C 1,N 2,H 20) 122.2702 0.337027 32. A(C 4,C 3,O 11) 126.1818 0.454552 33. A(N 0,C 3,C 4) 113.8560 0.393502 34. A(N 0,C 3,O 11) 119.9556 0.445830 35. A(C 3,C 4,N 6) 131.2808 0.401301 36. A(C 3,C 4,C 5) 123.2739 0.414901 37. A(C 5,C 4,N 6) 105.4453 0.415273 38. A(N 2,C 5,C 4) 122.5591 0.414679 39. A(C 4,C 5,N 8) 109.5687 0.420764 40. A(N 2,C 5,N 8) 127.7964 0.406341 41. A(C 7,N 6,C 12) 123.2854 0.413829 42. A(C 4,N 6,C 12) 128.5435 0.407581 43. A(C 4,N 6,C 7) 108.1341 0.407790 44. A(N 6,C 7,N 8) 109.4483 0.422048 45. A(N 8,C 7,H 14) 124.0932 0.350487 46. A(N 6,C 7,H 14) 126.4579 0.344201 47. A(C 5,N 8,C 7) 107.4023 0.421139 48. A(N 6,C 12,H 18) 110.9315 0.327365 49. A(N 6,C 12,H 9) 117.0721 0.347520 50. A(H 18,C 12,H 19) 100.7287 0.270626 51. A(H 9,C 12,H 19) 107.7018 0.285983 52. A(N 6,C 12,H 19) 113.9779 0.336346 53. A(H 9,C 12,H 18) 104.8249 0.278831 54. A(H 16,C 13,H 17) 108.6108 0.287977 55. A(H 15,C 13,H 17) 108.0237 0.287963 56. A(N 0,C 13,H 17) 110.1960 0.324126 57. A(H 15,C 13,H 16) 108.5054 0.287923 58. A(N 0,C 13,H 16) 111.1524 0.324079 59. A(N 0,C 13,H 15) 110.2699 0.324062 60. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 61. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 62. D(O 10,C 1,N 0,C 13) 0.3199 0.016390 63. D(N 2,C 1,N 0,C 13) -174.9850 0.016390 64. D(H 20,N 2,C 1,N 0) 160.4893 0.016749 65. D(H 20,N 2,C 1,O 10) -14.8338 0.016749 66. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 67. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 68. D(O 11,C 3,N 0,C 13) 5.8477 0.016852 69. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 70. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 71. D(C 4,C 3,N 0,C 13) -175.0314 0.016852 72. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 73. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 74. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 75. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 76. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 77. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 78. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 79. D(N 8,C 5,N 2,H 20) 8.5334 0.020844 80. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 81. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 82. D(C 4,C 5,N 2,H 20) -167.9610 0.020844 83. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 84. D(C 12,N 6,C 4,C 5) 178.1918 0.021195 85. D(C 12,N 6,C 4,C 3) -1.7246 0.021195 86. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 87. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 88. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 89. D(N 8,C 7,N 6,C 12) -178.2760 0.025377 90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 91. D(H 14,C 7,N 6,C 12) 2.0071 0.025377 92. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 93. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 94. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 95. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 96. D(H 19,C 12,N 6,C 4) -69.2627 0.027401 97. D(H 18,C 12,N 6,C 7) -138.8985 0.027401 98. D(H 18,C 12,N 6,C 4) 43.5833 0.027401 99. D(H 9,C 12,N 6,C 7) -18.6900 0.027401 100. D(H 9,C 12,N 6,C 4) 163.7918 0.027401 101. D(H 17,C 13,N 0,C 1) 159.0509 0.013545 102. D(H 16,C 13,N 0,C 3) 85.8242 0.013545 103. D(H 16,C 13,N 0,C 1) -80.4890 0.013545 104. D(H 15,C 13,N 0,C 3) -153.7990 0.013545 105. D(H 15,C 13,N 0,C 1) 39.8878 0.013545 ----------------------------------------------------------------- Number of atoms .... 21 Number of degrees of freedom .... 105 ************************************************************* * 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 H -3.897300 1.934400 0.369500 O 2.813600 -1.255800 -0.169300 O 0.284900 2.574400 0.159100 C -2.828696 1.909651 0.509904 C 2.830100 1.500400 -0.196800 H -3.927100 -0.678700 0.376200 H 3.595900 1.033300 -0.831400 H 3.224900 1.579100 0.825500 H 2.643100 2.513000 -0.579300 H -2.412300 2.747800 -0.201700 H -2.604200 2.362100 1.522100 H 0.590022 -2.555035 -0.636213 ---------------------------- 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 H 1.0000 0 1.008 -7.364830 3.655486 0.698254 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 12 C 6.0000 0 12.011 -5.345460 3.608717 0.963580 13 C 6.0000 0 12.011 5.348114 2.835345 -0.371898 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 15 H 1.0000 0 1.008 6.795266 1.952654 -1.571118 16 H 1.0000 0 1.008 6.094178 2.984067 1.559969 17 H 1.0000 0 1.008 4.994735 4.748882 -1.094718 18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 20 H 1.0000 0 1.008 1.114980 -4.828316 -1.202269 -------------------------------- 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 H 7 5 4 2.110494323612 153.70611705 14.93050725 O 2 1 3 1.223498348998 120.06417376 175.30490446 O 4 1 2 1.222117625272 119.95556043 171.54853194 C 10 7 5 1.078073002339 35.87277406 330.47249261 C 1 2 3 1.482579842707 117.55972723 185.01498923 H 8 7 5 1.094402599595 126.45793862 179.96476547 H 14 1 2 1.098794434824 110.26987206 39.88780691 H 14 1 2 1.098707431485 111.15240057 279.51098611 H 14 1 2 1.098468939024 110.19604906 159.05085428 H 13 10 7 1.175695553539 104.82489660 123.38785139 H 13 10 7 1.131215543681 107.70184916 230.04342500 H 3 2 1 1.029999971352 122.27021434 160.48929647 --------------------------- 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 H 7 5 4 3.988256278823 153.70611705 14.93050725 O 2 1 3 2.312076804910 120.06417376 175.30490446 O 4 1 2 2.309467615202 119.95556043 171.54853194 C 10 7 5 2.037262726795 35.87277406 330.47249261 C 1 2 3 2.801669874388 117.55972723 185.01498923 H 8 7 5 2.068121193486 126.45793862 179.96476547 H 14 1 2 2.076420559294 110.26987206 39.88780691 H 14 1 2 2.076256146810 111.15240057 279.51098611 H 14 1 2 2.075805461374 110.19604906 159.05085428 H 13 10 7 2.221742613058 104.82489660 123.38785139 H 13 10 7 2.137687575992 107.70184916 230.04342500 H 3 2 1 1.946417863802 122.27021434 160.48929647 --------------------- 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 H : 4s1p contracted to 2s1p pattern {31/1} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4551 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11675 la=0 lb=0: 1335 shell pairs la=1 lb=0: 1642 shell pairs la=1 lb=1: 529 shell pairs la=2 lb=0: 590 shell pairs la=2 lb=1: 379 shell pairs la=2 lb=2: 76 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.21 MB left = 4086.79 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 797.742375558060 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.597e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103958 Total number of batches ... 1634 Average number of points per batch ... 63 Average number of grid points per atom ... 4950 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 43.6 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 .... 725 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 222 Nuclear Repulsion ENuc .... 797.7423755581 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 ( 0.3 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 93.998276963 EX = -80.593419249 EC = -3.178242120 EX+EC = -83.771661369 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 ( 0.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 1.0 sec Maximum memory used throughout the entire GUESS-calculation: 15.5 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.5344217976175969 0.00e+00 4.76e-03 1.55e-01 2.63e-01 0.700 1.6 2 -639.7044791609162075 -1.70e-01 2.39e-03 7.57e-02 6.81e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -639.7453120888608282 -4.08e-02 7.72e-04 1.54e-02 3.36e-02 0.700 1.4 4 -639.7793098407764774 -3.40e-02 1.27e-03 2.66e-02 3.43e-02 0.000 1.4 5 -639.8602996648926364 -8.10e-02 3.79e-04 8.75e-03 1.11e-02 0.000 1.4 6 -639.8612959485262763 -9.96e-04 1.55e-04 4.66e-03 4.26e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -639.8614198160464639 -1.24e-04 6.07e-05 1.58e-03 1.67e-03 1.3 *** Restarting incremental Fock matrix formation *** 8 -639.8614373281711778 -1.75e-05 5.25e-05 1.09e-03 2.26e-04 1.6 9 -639.8614357791568636 1.55e-06 2.60e-05 8.96e-04 3.40e-04 1.3 10 -639.8614392629365284 -3.48e-06 2.70e-05 7.56e-04 1.85e-04 1.2 11 -639.8614382231419313 1.04e-06 1.49e-05 5.43e-04 1.63e-04 1.2 12 -639.8614400937017308 -1.87e-06 1.18e-05 2.76e-04 4.33e-05 1.2 13 -639.8614399623718327 1.31e-07 7.00e-06 2.15e-04 5.80e-05 1.2 14 -639.8614401911468121 -2.29e-07 5.64e-06 1.68e-04 2.93e-05 1.2 15 -639.8614401325523886 5.86e-08 3.64e-06 9.30e-05 3.35e-05 1.2 16 -639.8614402208784213 -8.83e-08 1.49e-06 4.41e-05 8.12e-06 1.2 17 -639.8614402118255384 9.05e-09 1.02e-06 3.27e-05 1.86e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.86144021921905 Eh -17411.51497 eV Components: Nuclear Repulsion : 797.74237555805985 Eh 21707.67364 eV Electronic Energy : -1437.60381577727867 Eh -39119.18861 eV One Electron Energy: -2453.70622098160857 Eh -66768.74073 eV Two Electron Energy: 1016.10240520432978 Eh 27649.55212 eV Virial components: Potential Energy : -1273.21861419390575 Eh -34646.03986 eV Kinetic Energy : 633.35717397468670 Eh 17234.52489 eV Virial Ratio : 2.01026950749403 DFT components: N(Alpha) : 47.000015104253 electrons N(Beta) : 47.000015104253 electrons N(Total) : 94.000030208506 electrons E(X) : -81.668257982626 Eh E(C) : -3.198429133500 Eh E(XC) : -84.866687116126 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.0529e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2721e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0237e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6693e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8567e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.3227e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.737122 -509.8630 1 2.0000 -18.735590 -509.8213 2 2.0000 -14.083985 -383.2447 3 2.0000 -14.058829 -382.5602 4 2.0000 -14.056002 -382.4833 5 2.0000 -13.996601 -380.8669 6 2.0000 -10.035037 -273.0672 7 2.0000 -10.008661 -272.3495 8 2.0000 -9.978750 -271.5356 9 2.0000 -9.976031 -271.4616 10 2.0000 -9.955261 -270.8964 11 2.0000 -9.946755 -270.6650 12 2.0000 -9.934465 -270.3305 13 2.0000 -0.965754 -26.2795 14 2.0000 -0.946685 -25.7606 15 2.0000 -0.938223 -25.5303 16 2.0000 -0.864419 -23.5220 17 2.0000 -0.835194 -22.7268 18 2.0000 -0.808732 -22.0067 19 2.0000 -0.710241 -19.3267 20 2.0000 -0.652583 -17.7577 21 2.0000 -0.648112 -17.6360 22 2.0000 -0.588054 -16.0018 23 2.0000 -0.569435 -15.4951 24 2.0000 -0.562602 -15.3092 25 2.0000 -0.520569 -14.1654 26 2.0000 -0.502659 -13.6780 27 2.0000 -0.474164 -12.9027 28 2.0000 -0.444960 -12.1080 29 2.0000 -0.436311 -11.8726 30 2.0000 -0.421166 -11.4605 31 2.0000 -0.418458 -11.3868 32 2.0000 -0.409858 -11.1528 33 2.0000 -0.378321 -10.2946 34 2.0000 -0.375180 -10.2092 35 2.0000 -0.373254 -10.1568 36 2.0000 -0.365622 -9.9491 37 2.0000 -0.353934 -9.6310 38 2.0000 -0.345424 -9.3995 39 2.0000 -0.343986 -9.3603 40 2.0000 -0.289149 -7.8681 41 2.0000 -0.250092 -6.8054 42 2.0000 -0.245433 -6.6786 43 2.0000 -0.239448 -6.5157 44 2.0000 -0.230707 -6.2779 45 2.0000 -0.214861 -5.8467 46 2.0000 -0.200927 -5.4675 47 0.0000 -0.071116 -1.9352 48 0.0000 -0.026914 -0.7324 49 0.0000 -0.011224 -0.3054 50 0.0000 0.031135 0.8472 51 0.0000 0.036016 0.9801 52 0.0000 0.047360 1.2887 53 0.0000 0.060931 1.6580 54 0.0000 0.068093 1.8529 55 0.0000 0.077438 2.1072 56 0.0000 0.088952 2.4205 57 0.0000 0.095689 2.6038 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.336585 1 C : 0.204049 2 N : -0.134771 3 C : 0.166347 4 C : -0.020951 5 C : 0.065647 6 N : -0.188121 7 C : 0.132957 8 N : -0.182482 9 H : 0.043547 10 O : -0.202525 11 O : -0.187996 12 C : 0.041674 13 C : 0.104435 14 H : 0.045961 15 H : 0.054516 16 H : 0.050469 17 H : 0.055317 18 H : 0.071955 19 H : 0.059786 20 H : 0.156770 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.494658 s : 3.494658 pz : 1.579146 p : 3.819740 px : 1.151642 py : 1.088952 dz2 : 0.002329 d : 0.022187 dxz : 0.003672 dyz : 0.003094 dx2y2 : 0.007643 dxy : 0.005449 1 C s : 3.012043 s : 3.012043 pz : 0.915844 p : 2.664846 px : 0.857255 py : 0.891747 dz2 : 0.006702 d : 0.119062 dxz : 0.022756 dyz : 0.014169 dx2y2 : 0.039225 dxy : 0.036210 2 N s : 3.388955 s : 3.388955 pz : 1.579994 p : 3.729235 px : 1.072621 py : 1.076620 dz2 : 0.002005 d : 0.016582 dxz : 0.003595 dyz : 0.001580 dx2y2 : 0.004557 dxy : 0.004845 3 C s : 3.000701 s : 3.000701 pz : 0.895806 p : 2.724641 px : 0.933203 py : 0.895631 dz2 : 0.006620 d : 0.108312 dxz : 0.009577 dyz : 0.024101 dx2y2 : 0.021862 dxy : 0.046151 4 C s : 3.088997 s : 3.088997 pz : 1.163248 p : 2.885617 px : 0.832753 py : 0.889616 dz2 : 0.004697 d : 0.046337 dxz : 0.009092 dyz : 0.005740 dx2y2 : 0.015458 dxy : 0.011350 5 C s : 3.042000 s : 3.042000 pz : 1.013456 p : 2.821434 px : 0.822234 py : 0.985744 dz2 : 0.005751 d : 0.070920 dxz : 0.014948 dyz : 0.009270 dx2y2 : 0.021478 dxy : 0.019474 6 N s : 3.415603 s : 3.415603 pz : 1.489101 p : 3.741117 px : 1.138921 py : 1.113095 dz2 : 0.002667 d : 0.031401 dxz : 0.006020 dyz : 0.005589 dx2y2 : 0.008858 dxy : 0.008267 7 C s : 3.115095 s : 3.115095 pz : 1.024337 p : 2.690375 px : 0.866336 py : 0.799702 dz2 : 0.004648 d : 0.061573 dxz : 0.005073 dyz : 0.012604 dx2y2 : 0.021778 dxy : 0.017469 8 N s : 3.555306 s : 3.555306 pz : 1.196872 p : 3.600885 px : 0.971396 py : 1.432616 dz2 : 0.003203 d : 0.026291 dxz : 0.003769 dyz : 0.004953 dx2y2 : 0.005013 dxy : 0.009353 9 H s : 0.932264 s : 0.932264 pz : 0.006306 p : 0.024189 px : 0.014179 py : 0.003704 10 O s : 3.746541 s : 3.746541 pz : 1.423524 p : 4.438702 px : 1.370262 py : 1.644917 dz2 : 0.001954 d : 0.017281 dxz : 0.004461 dyz : 0.001027 dx2y2 : 0.004689 dxy : 0.005150 11 O s : 3.723789 s : 3.723789 pz : 1.414809 p : 4.447075 px : 1.719549 py : 1.312717 dz2 : 0.001985 d : 0.017133 dxz : 0.000081 dyz : 0.005350 dx2y2 : 0.005851 dxy : 0.003866 12 C s : 3.007554 s : 3.007554 pz : 1.061717 p : 2.912788 px : 0.978251 py : 0.872820 dz2 : 0.006741 d : 0.037984 dxz : 0.002653 dyz : 0.011072 dx2y2 : 0.009468 dxy : 0.008050 13 C s : 2.999440 s : 2.999440 pz : 1.047276 p : 2.862632 px : 0.848146 py : 0.967210 dz2 : 0.006240 d : 0.033493 dxz : 0.008387 dyz : 0.004020 dx2y2 : 0.005932 dxy : 0.008913 14 H s : 0.931653 s : 0.931653 pz : 0.005514 p : 0.022386 px : 0.014575 py : 0.002297 15 H s : 0.922346 s : 0.922346 pz : 0.008210 p : 0.023138 px : 0.008089 py : 0.006838 16 H s : 0.926585 s : 0.926585 pz : 0.012854 p : 0.022946 px : 0.005054 py : 0.005039 17 H s : 0.921245 s : 0.921245 pz : 0.006439 p : 0.023437 px : 0.004230 py : 0.012768 18 H s : 0.907569 s : 0.907569 pz : 0.007529 p : 0.020476 px : 0.005535 py : 0.007413 19 H s : 0.918476 s : 0.918476 pz : 0.011989 p : 0.021738 px : 0.004898 py : 0.004851 20 H s : 0.801184 s : 0.801184 pz : 0.012683 p : 0.042047 px : 0.005133 py : 0.024231 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.050069 1 C : 0.085128 2 N : 0.002373 3 C : 0.040789 4 C : -0.093745 5 C : 0.017470 6 N : 0.069884 7 C : 0.038068 8 N : -0.147119 9 H : 0.031896 10 O : -0.186237 11 O : -0.181961 12 C : -0.008780 13 C : 0.029667 14 H : 0.033776 15 H : 0.038523 16 H : 0.034458 17 H : 0.038692 18 H : 0.054629 19 H : 0.041036 20 H : 0.111522 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.131155 s : 3.131155 pz : 1.528213 p : 3.864092 px : 1.177084 py : 1.158795 dz2 : 0.005259 d : 0.054822 dxz : 0.006413 dyz : 0.005676 dx2y2 : 0.020895 dxy : 0.016579 1 C s : 2.835631 s : 2.835631 pz : 0.909742 p : 2.811386 px : 0.967487 py : 0.934157 dz2 : 0.014985 d : 0.267855 dxz : 0.043380 dyz : 0.027832 dx2y2 : 0.094471 dxy : 0.087187 2 N s : 3.077214 s : 3.077214 pz : 1.538891 p : 3.874497 px : 1.152579 py : 1.183027 dz2 : 0.004177 d : 0.045917 dxz : 0.007470 dyz : 0.003293 dx2y2 : 0.015048 dxy : 0.015929 3 C s : 2.841640 s : 2.841640 pz : 0.893667 p : 2.862679 px : 0.958133 py : 1.010878 dz2 : 0.015648 d : 0.254892 dxz : 0.019883 dyz : 0.047318 dx2y2 : 0.057303 dxy : 0.114740 4 C s : 2.851328 s : 2.851328 pz : 1.143242 p : 3.119773 px : 0.934717 py : 1.041814 dz2 : 0.011233 d : 0.122645 dxz : 0.018709 dyz : 0.012049 dx2y2 : 0.048218 dxy : 0.032437 5 C s : 2.841870 s : 2.841870 pz : 1.002955 p : 2.974448 px : 0.943310 py : 1.028183 dz2 : 0.012527 d : 0.166212 dxz : 0.028787 dyz : 0.019631 dx2y2 : 0.056282 dxy : 0.048986 6 N s : 3.058726 s : 3.058726 pz : 1.435480 p : 3.796035 px : 1.175836 py : 1.184719 dz2 : 0.005186 d : 0.075355 dxz : 0.012026 dyz : 0.010183 dx2y2 : 0.024546 dxy : 0.023415 7 C s : 2.876198 s : 2.876198 pz : 1.019555 p : 2.944260 px : 1.012796 py : 0.911909 dz2 : 0.009934 d : 0.141475 dxz : 0.008106 dyz : 0.026051 dx2y2 : 0.049843 dxy : 0.047542 8 N s : 3.266207 s : 3.266207 pz : 1.202957 p : 3.826422 px : 1.111511 py : 1.511953 dz2 : 0.006249 d : 0.054490 dxz : 0.008183 dyz : 0.006094 dx2y2 : 0.010604 dxy : 0.023360 9 H s : 0.897724 s : 0.897724 pz : 0.016015 p : 0.070380 px : 0.043244 py : 0.011122 10 O s : 3.557667 s : 3.557667 pz : 1.426176 p : 4.598217 px : 1.490237 py : 1.681805 dz2 : 0.004336 d : 0.030352 dxz : 0.005952 dyz : 0.001346 dx2y2 : 0.008560 dxy : 0.010158 11 O s : 3.551836 s : 3.551836 pz : 1.420988 p : 4.599911 px : 1.736312 py : 1.442611 dz2 : 0.004235 d : 0.030213 dxz : 0.000108 dyz : 0.007271 dx2y2 : 0.012594 dxy : 0.006006 12 C s : 2.834933 s : 2.834933 pz : 1.089096 p : 3.074099 px : 1.049591 py : 0.935412 dz2 : 0.018111 d : 0.099748 dxz : 0.005682 dyz : 0.029537 dx2y2 : 0.025676 dxy : 0.020741 13 C s : 2.841362 s : 2.841362 pz : 1.092577 p : 3.043017 px : 0.921323 py : 1.029117 dz2 : 0.016440 d : 0.085954 dxz : 0.021774 dyz : 0.009985 dx2y2 : 0.014961 dxy : 0.022794 14 H s : 0.895570 s : 0.895570 pz : 0.016495 p : 0.070655 px : 0.045292 py : 0.008868 15 H s : 0.894106 s : 0.894106 pz : 0.023002 p : 0.067371 px : 0.025469 py : 0.018900 16 H s : 0.899979 s : 0.899979 pz : 0.038782 p : 0.065563 px : 0.014551 py : 0.012229 17 H s : 0.893098 s : 0.893098 pz : 0.016735 p : 0.068210 px : 0.012244 py : 0.039230 18 H s : 0.889311 s : 0.889311 pz : 0.020258 p : 0.056060 px : 0.012949 py : 0.022854 19 H s : 0.897166 s : 0.897166 pz : 0.035517 p : 0.061798 px : 0.011529 py : 0.014752 20 H s : 0.769197 s : 0.769197 pz : 0.037471 p : 0.119281 px : 0.014323 py : 0.067488 ***************************** * 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 7.3366 7.0000 -0.3366 3.1586 3.1586 -0.0000 1 C 5.7960 6.0000 0.2040 4.2854 4.2854 0.0000 2 N 7.1348 7.0000 -0.1348 3.2289 3.2289 0.0000 3 C 5.8337 6.0000 0.1663 4.2070 4.2070 0.0000 4 C 6.0210 6.0000 -0.0210 3.6882 3.6882 0.0000 5 C 5.9344 6.0000 0.0656 4.0702 4.0702 -0.0000 6 N 7.1881 7.0000 -0.1881 3.5345 3.5345 0.0000 7 C 5.8670 6.0000 0.1330 3.9274 3.9274 -0.0000 8 N 7.1825 7.0000 -0.1825 3.1197 3.1197 0.0000 9 H 0.9565 1.0000 0.0435 0.9914 0.9914 -0.0000 10 O 8.2025 8.0000 -0.2025 2.3202 2.3202 -0.0000 11 O 8.1880 8.0000 -0.1880 2.3614 2.3614 0.0000 12 C 5.9583 6.0000 0.0417 3.9254 3.9254 -0.0000 13 C 5.8956 6.0000 0.1044 3.9258 3.9258 -0.0000 14 H 0.9540 1.0000 0.0460 0.9992 0.9992 0.0000 15 H 0.9455 1.0000 0.0545 1.0092 1.0092 -0.0000 16 H 0.9495 1.0000 0.0505 0.9923 0.9923 0.0000 17 H 0.9447 1.0000 0.0553 1.0148 1.0148 -0.0000 18 H 0.9280 1.0000 0.0720 1.0016 1.0016 -0.0000 19 H 0.9402 1.0000 0.0598 0.9863 0.9863 -0.0000 20 H 0.8432 1.0000 0.1568 1.0051 1.0051 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0258 B( 0-N , 3-C ) : 1.0036 B( 0-N , 13-C ) : 0.9504 B( 1-C , 2-N ) : 1.0551 B( 1-C , 10-O ) : 2.0747 B( 2-N , 5-C ) : 1.1128 B( 2-N , 20-H ) : 0.9025 B( 3-C , 4-C ) : 1.0207 B( 3-C , 11-O ) : 2.0908 B( 4-C , 5-C ) : 1.3281 B( 4-C , 6-N ) : 1.1356 B( 5-C , 8-N ) : 1.4299 B( 6-N , 7-C ) : 1.2241 B( 6-N , 12-C ) : 1.0188 B( 7-C , 8-N ) : 1.5189 B( 7-C , 14-H ) : 0.9677 B( 9-H , 12-C ) : 0.9614 B( 12-C , 18-H ) : 0.9479 B( 12-C , 19-H ) : 0.9539 B( 13-C , 15-H ) : 0.9616 B( 13-C , 16-H ) : 0.9750 B( 13-C , 17-H ) : 0.9557 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 23 sec Total time .... 23.514 sec Sum of individual times .... 22.219 sec ( 94.5%) SCF preparation .... 0.069 sec ( 0.3%) Fock matrix formation .... 21.896 sec ( 93.1%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 8.834 sec ( 40.3% of F) XC integration .... 14.234 sec ( 65.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 5.377 sec ( 37.8% of XC) Density eval. .... 3.286 sec ( 23.1% of XC) XC-Functional eval. .... 0.919 sec ( 6.5% of XC) XC-Potential eval. .... 4.185 sec ( 29.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.021 sec ( 0.1%) Total Energy calculation .... 0.004 sec ( 0.0%) Population analysis .... 0.060 sec ( 0.3%) Orbital Transformation .... 0.016 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.081 sec ( 0.3%) SOSCF solution .... 0.071 sec ( 0.3%) Finished LeanSCF after 23.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025045305 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.886485523863 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 9.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000337500 0.000146484 -0.000047368 2 C : 0.000336356 -0.000245783 -0.000038628 3 N : 0.000155887 -0.000418624 -0.000074620 4 C : 0.000170454 0.000349766 -0.000001957 5 C : -0.000211581 -0.000012907 0.000013916 6 C : -0.000168736 -0.000317534 -0.000021118 7 N : -0.000378599 0.000030671 0.000048068 8 C : -0.000383024 -0.000155057 0.000034677 9 N : -0.000297513 -0.000376548 -0.000001057 10 H : -0.000080797 0.000071716 0.000010310 11 O : 0.000349435 -0.000282676 -0.000012487 12 O : 0.000127482 0.000507870 0.000016615 13 C : -0.000382989 0.000388484 0.000079207 14 C : 0.000414274 0.000258824 -0.000020611 15 H : -0.000099499 -0.000060466 0.000006985 16 H : 0.000090643 0.000033145 -0.000020110 17 H : 0.000101400 0.000055778 0.000030462 18 H : 0.000071287 0.000069902 -0.000014893 19 H : -0.000099697 0.000073876 0.000016139 20 H : -0.000091830 0.000083121 0.000051827 21 H : 0.000039546 -0.000200044 -0.000055357 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 ... 0.0015969826 RMS gradient ... 0.0002012009 MAX gradient ... 0.0005078705 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.021259729 0.023998116 -0.007237977 2 C : -0.013057750 0.013529317 0.012887416 3 N : 0.016821778 -0.050318979 -0.014365735 4 C : -0.008589052 -0.001259352 0.005120962 5 C : 0.004521981 0.007681289 -0.001428165 6 C : 0.026230452 0.015364247 0.006969203 7 N : -0.001086968 0.039120638 0.003557162 8 C : -0.064807155 0.010548162 0.009467255 9 N : -0.004332538 -0.001720472 0.002360495 10 H : 0.018337123 0.011841033 0.002813382 11 O : 0.002112761 -0.001297798 0.001644026 12 O : 0.003711049 -0.013571156 -0.001944806 13 C : -0.027389151 -0.087942287 0.001428714 14 C : 0.011168278 0.008475910 0.003032485 15 H : 0.001507896 -0.005083562 -0.000699807 16 H : -0.000222113 0.006428751 0.001118787 17 H : -0.001936029 0.000164162 -0.006322698 18 H : 0.007412751 -0.002711455 -0.000325291 19 H : 0.010198653 0.025238854 -0.016925995 20 H : 0.002568380 0.009309670 0.006531347 21 H : -0.004430076 -0.007795089 -0.007680760 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000365480 0.0000203938 0.0000532859 Norm of the Cartesian gradient ... 0.1503874802 RMS gradient ... 0.0189470416 MAX gradient ... 0.0879422866 ------- TIMINGS ------- Total SCF gradient time .... 12.440 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.413 sec ( 3.3%) RI-J Coulomb gradient .... 2.546 sec ( 20.5%) XC gradient .... 9.451 sec ( 76.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.886485524 Eh Current gradient norm .... 0.150387480 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 .... 0.954929461 Lowest eigenvalues of augmented Hessian: -0.032186829 0.013546887 0.016806858 0.016812524 0.017313230 Length of the computed step .... 0.310842671 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.012545 iter: 5 x= -0.021626 g= 5.682098 f(x)= 0.067909 iter: 10 x= -0.037851 g= 1.042879 f(x)= 0.000000 The output lambda is .... -0.037851 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0571061801 RMS(Int)= 0.6133534834 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0116363834 0.0001000000 NO MAX gradient 0.0389571109 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1059191169 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0560 Max(Angles) 3.19 Max(Dihed) 3.60 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4456 0.021130 -0.0223 1.4233 2. B(N 2,C 1) 1.4427 0.028044 -0.0297 1.4130 3. B(C 3,N 0) 1.4419 0.010396 -0.0108 1.4311 4. B(C 4,C 3) 1.4528 0.009555 -0.0096 1.4432 5. B(C 5,C 4) 1.4001 0.007364 -0.0059 1.3942 6. B(C 5,N 2) 1.4137 0.031254 -0.0302 1.3835 7. B(N 6,C 4) 1.4115 0.029157 -0.0273 1.3842 8. B(C 7,N 6) 1.3881 0.013037 -0.0116 1.3765 9. B(N 8,C 7) 1.3588 0.023295 -0.0190 1.3398 10. B(N 8,C 5) 1.3914 0.032007 -0.0287 1.3626 11. B(O 10,C 1) 1.2235 0.002520 -0.0012 1.2223 12. B(O 11,C 3) 1.2221 -0.013811 0.0068 1.2289 13. B(C 12,H 9) 1.0781 -0.018271 0.0233 1.1014 14. B(C 12,N 6) 1.3889 -0.038957 0.0344 1.4233 15. B(C 13,N 0) 1.4826 0.020435 -0.0248 1.4578 16. B(H 14,C 7) 1.0944 -0.000826 0.0011 1.0955 17. B(H 15,C 13) 1.0988 -0.003534 0.0048 1.1036 18. B(H 16,C 13) 1.0987 -0.006566 0.0090 1.1077 19. B(H 17,C 13) 1.0985 -0.003649 0.0050 1.1035 20. B(H 18,C 12) 1.1757 0.031850 -0.0560 1.1196 21. B(H 19,C 12) 1.1312 0.010078 -0.0154 1.1159 22. B(H 20,N 2) 1.0300 0.009368 -0.0113 1.0187 23. A(C 1,N 0,C 3) 121.86 -0.019190 2.84 124.70 24. A(C 3,N 0,C 13) 119.08 0.008815 -1.25 117.83 25. A(C 1,N 0,C 13) 117.56 0.010198 -1.38 116.18 26. A(N 0,C 1,N 2) 120.09 0.018632 -2.39 117.71 27. A(N 0,C 1,O 10) 120.06 -0.009227 1.23 121.30 28. A(N 2,C 1,O 10) 119.68 -0.009579 1.27 120.95 29. A(C 1,N 2,C 5) 115.46 -0.021205 3.01 118.47 30. A(C 5,N 2,H 20) 122.27 0.006213 -0.83 121.44 31. A(C 1,N 2,H 20) 122.27 0.014993 -2.18 120.09 32. A(C 4,C 3,O 11) 126.18 -0.003971 0.50 126.68 33. A(N 0,C 3,C 4) 113.86 0.015640 -1.92 111.94 34. A(N 0,C 3,O 11) 119.96 -0.011657 1.42 121.37 35. A(C 3,C 4,N 6) 131.28 0.002312 -0.36 130.92 36. A(C 3,C 4,C 5) 123.27 -0.003678 0.43 123.70 37. A(C 5,C 4,N 6) 105.45 0.001366 -0.07 105.38 38. A(N 2,C 5,C 4) 122.56 0.008967 -1.09 121.47 39. A(C 4,C 5,N 8) 109.57 -0.014881 1.89 111.46 40. A(N 2,C 5,N 8) 127.80 0.005861 -0.74 127.05 41. A(C 7,N 6,C 12) 123.29 -0.019461 2.46 125.74 42. A(C 4,N 6,C 12) 128.54 0.003335 -0.44 128.10 43. A(C 4,N 6,C 7) 108.13 0.016150 -2.03 106.11 44. A(N 6,C 7,N 8) 109.45 -0.025001 3.19 112.64 45. A(N 8,C 7,H 14) 124.09 0.007035 -0.77 123.33 46. A(N 6,C 7,H 14) 126.46 0.017966 -2.42 124.04 47. A(C 5,N 8,C 7) 107.40 0.022364 -2.98 104.42 48. A(N 6,C 12,H 18) 110.93 -0.001139 0.35 111.28 49. A(N 6,C 12,H 9) 117.07 0.016133 -2.75 114.32 50. A(H 18,C 12,H 19) 100.73 -0.007057 1.80 102.53 51. A(H 9,C 12,H 19) 107.70 -0.005938 0.47 108.17 52. A(N 6,C 12,H 19) 113.98 0.001832 -0.42 113.56 53. A(H 9,C 12,H 18) 104.82 -0.008054 1.37 106.20 54. A(H 16,C 13,H 17) 108.61 -0.002233 0.31 108.93 55. A(H 15,C 13,H 17) 108.02 -0.008276 1.48 109.50 56. A(N 0,C 13,H 17) 110.20 0.007974 -1.29 108.91 57. A(H 15,C 13,H 16) 108.51 -0.002010 0.30 108.81 58. A(N 0,C 13,H 16) 111.15 -0.000668 0.05 111.20 59. A(N 0,C 13,H 15) 110.27 0.004742 -0.77 109.50 60. D(O 10,C 1,N 0,C 3) -165.59 0.000012 -0.66 -166.25 61. D(N 2,C 1,N 0,C 3) 19.11 0.002928 -2.42 16.69 62. D(O 10,C 1,N 0,C 13) 0.32 0.000626 0.06 0.38 63. D(N 2,C 1,N 0,C 13) -174.99 0.003542 -1.70 -176.68 64. D(H 20,N 2,C 1,N 0) 160.49 -0.005015 3.60 164.09 65. D(H 20,N 2,C 1,O 10) -14.83 -0.002120 1.86 -12.98 66. D(C 5,N 2,C 1,O 10) 165.17 -0.001057 1.63 166.80 67. D(C 5,N 2,C 1,N 0) -19.51 -0.003952 3.38 -16.14 68. D(O 11,C 3,N 0,C 13) 5.85 0.000364 -0.52 5.33 69. D(O 11,C 3,N 0,C 1) 171.55 0.001094 0.20 171.75 70. D(C 4,C 3,N 0,C 1) -9.33 0.001828 0.32 -9.01 71. D(C 4,C 3,N 0,C 13) -175.03 0.001098 -0.41 -175.44 72. D(N 6,C 4,C 3,N 0) -178.57 -0.000186 -0.54 -179.11 73. D(C 5,C 4,C 3,O 11) -179.42 0.000904 0.01 -179.41 74. D(C 5,C 4,C 3,N 0) 1.52 0.000178 -0.12 1.40 75. D(N 6,C 4,C 3,O 11) 0.48 0.000540 -0.41 0.07 76. D(N 8,C 5,C 4,N 6) -0.30 -0.000788 0.46 0.16 77. D(N 2,C 5,C 4,N 6) 176.76 -0.001719 1.67 178.43 78. D(N 2,C 5,C 4,C 3) -3.32 -0.002001 1.34 -1.97 79. D(N 8,C 5,N 2,H 20) 8.53 0.000179 -1.19 7.34 80. D(N 8,C 5,N 2,C 1) -171.47 -0.000884 -0.96 -172.43 81. D(N 8,C 5,C 4,C 3) 179.62 -0.001069 0.13 179.75 82. D(C 4,C 5,N 2,H 20) -167.96 0.001893 -2.71 -170.68 83. D(C 4,C 5,N 2,C 1) 12.04 0.000830 -2.49 9.55 84. D(C 12,N 6,C 4,C 5) 178.19 0.000838 -0.64 177.56 85. D(C 12,N 6,C 4,C 3) -1.72 0.001158 -0.27 -2.00 86. D(C 7,N 6,C 4,C 5) 0.37 0.000521 -0.42 -0.04 87. D(C 7,N 6,C 4,C 3) -179.54 0.000841 -0.05 -179.60 88. D(H 14,C 7,N 6,C 4) 179.96 0.000170 -0.03 179.94 89. D(N 8,C 7,N 6,C 12) -178.28 -0.000708 0.48 -177.80 90. D(N 8,C 7,N 6,C 4) -0.32 0.000139 0.21 -0.11 91. D(H 14,C 7,N 6,C 12) 2.01 -0.000677 0.25 2.25 92. D(C 5,N 8,C 7,H 14) 179.85 -0.000642 0.31 180.16 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000652 0.09 0.21 94. D(C 7,N 8,C 5,C 4) 0.12 0.000918 -0.35 -0.23 95. D(C 7,N 8,C 5,N 2) -176.75 0.001847 -1.64 -178.38 96. D(H 19,C 12,N 6,C 4) -69.26 0.006197 -1.64 -70.91 97. D(H 18,C 12,N 6,C 7) -138.90 -0.001106 0.23 -138.67 98. D(H 18,C 12,N 6,C 4) 43.58 -0.002249 0.57 44.15 99. D(H 9,C 12,N 6,C 7) -18.69 -0.000924 0.32 -18.37 100. D(H 9,C 12,N 6,C 4) 163.79 -0.002068 0.66 164.45 101. D(H 17,C 13,N 0,C 1) 159.05 -0.000483 0.05 159.10 102. D(H 16,C 13,N 0,C 3) 85.82 -0.001925 0.91 86.73 103. D(H 16,C 13,N 0,C 1) -80.49 0.001579 -0.39 -80.88 104. D(H 15,C 13,N 0,C 3) -153.80 -0.001734 0.81 -152.99 105. D(H 15,C 13,N 0,C 1) 39.89 0.001769 -0.49 39.40 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.080 %) Internal coordinates : 0.000 s ( 0.104 %) B/P matrices and projection : 0.001 s ( 3.568 %) Hessian update/contruction : 0.000 s ( 1.359 %) Making the step : 0.030 s (91.852 %) Converting the step to Cartesian: 0.000 s ( 0.390 %) Storing new data : 0.000 s ( 0.184 %) Checking convergence : 0.000 s ( 0.160 %) Final printing : 0.001 s ( 2.301 %) Total time : 0.033 s Time for energy+gradient : 39.276 s Time for complete geometry iter : 39.373 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.546948 0.684001 -0.223586 C 1.699406 -0.731205 -0.221628 N 0.529616 -1.517511 -0.321294 C 0.315847 1.371078 0.022191 C -0.806656 0.465286 0.070150 C -0.691976 -0.916385 -0.075799 N -2.156339 0.702995 0.264629 C -2.770480 -0.528369 0.225205 N -1.905136 -1.529906 0.017058 H -3.893896 1.927379 0.367663 O 2.805328 -1.250716 -0.190919 O 0.279920 2.592391 0.153889 C -2.802289 1.946665 0.513104 C 2.778460 1.463581 -0.195900 H -3.848331 -0.680247 0.349011 H 3.533886 0.981991 -0.840422 H 3.182145 1.538269 0.832909 H 2.567127 2.479206 -0.572021 H -2.411348 2.749590 -0.162236 H -2.594456 2.361635 1.527872 H 0.596750 -2.504113 -0.566084 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.923307 1.292575 -0.422515 1 C 6.0000 0 12.011 3.211412 -1.381777 -0.418817 2 N 7.0000 0 14.007 1.000830 -2.867680 -0.607157 3 C 6.0000 0 12.011 0.596864 2.590963 0.041934 4 C 6.0000 0 12.011 -1.524359 0.879263 0.132564 5 C 6.0000 0 12.011 -1.307646 -1.731717 -0.143239 6 N 7.0000 0 14.007 -4.074890 1.328469 0.500076 7 C 6.0000 0 12.011 -5.235449 -0.998472 0.425576 8 N 7.0000 0 14.007 -3.600185 -2.891104 0.032234 9 H 1.0000 0 1.008 -7.358397 3.642218 0.694783 10 O 8.0000 0 15.999 5.301302 -2.363511 -0.360785 11 O 8.0000 0 15.999 0.528972 4.898909 0.290807 12 C 6.0000 0 12.011 -5.295558 3.678664 0.969625 13 C 6.0000 0 12.011 5.250529 2.765768 -0.370198 14 H 1.0000 0 1.008 -7.272292 -1.285481 0.659535 15 H 1.0000 0 1.008 6.678077 1.855694 -1.588167 16 H 1.0000 0 1.008 6.013382 2.906907 1.573970 17 H 1.0000 0 1.008 4.851168 4.685021 -1.080963 18 H 1.0000 0 1.008 -4.556788 5.195972 -0.306582 19 H 1.0000 0 1.008 -4.902811 4.462843 2.887260 20 H 1.0000 0 1.008 1.127695 -4.732087 -1.069743 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.423396192273 0.00000000 0.00000000 N 2 1 0 1.413017392467 117.67800231 0.00000000 C 1 2 3 1.431115030972 124.69724727 16.72246947 C 4 1 2 1.443181480861 111.92984944 351.03148287 C 3 2 1 1.383440856049 118.47026799 343.85652595 N 5 4 1 1.384186335544 130.94186651 180.84750606 C 7 5 4 1.376583016458 106.10356176 180.43641614 N 8 7 5 1.339859649132 112.64087174 359.89151114 H 7 5 4 2.128106224180 154.38707996 15.05050398 O 2 1 3 1.222251321814 121.30194939 177.02731797 O 4 1 2 1.228918055986 121.37793663 171.76067523 C 10 7 5 1.101422455676 37.55798948 330.78378995 C 1 2 3 1.457784222150 116.17941040 183.35844208 H 8 7 5 1.095517318252 124.03611403 179.92972716 H 14 1 2 1.103632783388 109.49950951 39.40578682 H 14 1 2 1.107694944183 111.19642885 279.13181467 H 14 1 2 1.103459394454 108.90124317 159.10124581 H 13 10 7 1.119645571022 106.19830003 123.07374334 H 13 10 7 1.115862481338 108.13093316 232.50577204 H 3 2 1 1.018730887823 120.08703888 164.05022935 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.689828983463 0.00000000 0.00000000 N 2 1 0 2.670215894230 117.67800231 0.00000000 C 1 2 3 2.704415474675 124.69724727 16.72246947 C 4 1 2 2.727217760375 111.92984944 351.03148287 C 3 2 1 2.614324340411 118.47026799 343.85652595 N 5 4 1 2.615733092493 130.94186651 180.84750606 C 7 5 4 2.601364901713 106.10356176 180.43641614 N 8 7 5 2.531967794751 112.64087174 359.89151114 H 7 5 4 4.021537947593 154.38707996 15.05050398 O 2 1 3 2.309720265053 121.30194939 177.02731797 O 4 1 2 2.322318566844 121.37793663 171.76067523 C 10 7 5 2.081386798978 37.55798948 330.78378995 C 1 2 3 2.754812942215 116.17941040 183.35844208 H 8 7 5 2.070227706465 124.03611403 179.92972716 H 14 1 2 2.085563713020 109.49950951 39.40578682 H 14 1 2 2.093240084435 111.19642885 279.13181467 H 14 1 2 2.085236055421 108.90124317 159.10124581 H 13 10 7 2.115823496289 106.19830003 123.07374334 H 13 10 7 2.108674492847 108.13093316 232.50577204 H 3 2 1 1.925122382151 120.08703888 164.05022935 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4571 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11752 la=0 lb=0: 1340 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 593 shell pairs la=2 lb=1: 383 shell pairs la=2 lb=2: 78 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.325830394025 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.156e-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 ... 103893 Total number of batches ... 1634 Average number of points per batch ... 63 Average number of grid points per atom ... 4947 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.0 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8773522678091012 0.00e+00 3.44e-04 6.57e-03 1.21e-02 0.700 1.9 2 -639.8787738946405170 -1.42e-03 2.95e-04 6.01e-03 8.96e-03 0.700 1.5 ***Turning on AO-DIIS*** 3 -639.8797981418722429 -1.02e-03 2.17e-04 4.45e-03 6.39e-03 0.700 1.4 4 -639.8805035957011569 -7.05e-04 5.27e-04 1.17e-02 4.54e-03 0.000 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8821508648311465 -1.65e-03 3.94e-05 1.16e-03 1.02e-03 1.8 *** Restarting incremental Fock matrix formation *** 6 -639.8821528383068653 -1.97e-06 6.59e-05 2.49e-03 2.99e-04 2.2 7 -639.8821344946932186 1.83e-05 5.06e-05 1.92e-03 9.19e-04 1.7 8 -639.8821554310982265 -2.09e-05 2.51e-05 7.50e-04 1.13e-04 1.6 9 -639.8821536091370490 1.82e-06 1.76e-05 5.75e-04 2.77e-04 1.6 10 -639.8821559246259767 -2.32e-06 8.99e-06 2.81e-04 4.54e-05 1.5 11 -639.8821556532968771 2.71e-07 6.33e-06 1.94e-04 9.72e-05 1.3 12 -639.8821559751954737 -3.22e-07 2.81e-06 8.23e-05 1.26e-05 1.3 13 -639.8821559485079433 2.67e-08 1.89e-06 6.24e-05 2.92e-05 1.4 14 -639.8821559821067240 -3.36e-08 8.32e-07 2.21e-05 3.72e-06 1.4 15 -639.8821559818388778 2.68e-10 5.54e-07 1.58e-05 6.69e-06 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88215598466923 Eh -17412.07868 eV Components: Nuclear Repulsion : 805.32583039402516 Eh 21914.02993 eV Electronic Energy : -1445.20798637869439 Eh -39326.10861 eV One Electron Energy: -2468.67679207945093 Eh -67176.11068 eV Two Electron Energy: 1023.46880570075655 Eh 27850.00207 eV Virial components: Potential Energy : -1273.65504853945822 Eh -34657.91585 eV Kinetic Energy : 633.77289255478900 Eh 17245.83717 eV Virial Ratio : 2.00963951519803 DFT components: N(Alpha) : 47.000015539160 electrons N(Beta) : 47.000015539160 electrons N(Total) : 94.000031078321 electrons E(X) : -81.770219502429 Eh E(C) : -3.207461131065 Eh E(XC) : -84.977680633494 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.6785e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5834e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5403e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0228e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.6857e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.1932e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 25 sec Finished LeanSCF after 25.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025345841 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.907501825734 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) XC gradient ... done ( 9.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000337670 0.000135890 -0.000047500 2 C : 0.000339053 -0.000239679 -0.000040079 3 N : 0.000148884 -0.000404432 -0.000066392 4 C : 0.000171227 0.000350386 -0.000003349 5 C : -0.000299175 -0.000072569 0.000016483 6 C : -0.000390617 -0.000231422 0.000014436 7 N : -0.000357318 0.000001435 0.000040151 8 C : -0.000114667 -0.000157677 -0.000003136 9 N : -0.000296134 -0.000384275 -0.000006363 10 H : -0.000079665 0.000073500 0.000011592 11 O : 0.000354941 -0.000279160 -0.000017396 12 O : 0.000131065 0.000516466 0.000015465 13 C : -0.000400801 0.000367843 0.000095077 14 C : 0.000420890 0.000258296 -0.000019692 15 H : -0.000092956 -0.000061499 0.000005394 16 H : 0.000091842 0.000030252 -0.000019746 17 H : 0.000102451 0.000055015 0.000030657 18 H : 0.000070464 0.000072007 -0.000014045 19 H : -0.000089027 0.000095340 0.000000170 20 H : -0.000091506 0.000086863 0.000059184 21 H : 0.000043378 -0.000212579 -0.000050911 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 ... 0.0015930140 RMS gradient ... 0.0002007009 MAX gradient ... 0.0005164657 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.012470616 0.011329790 -0.007075523 2 C : -0.005870063 0.009888681 0.007195098 3 N : 0.004870079 -0.027825358 -0.006420233 4 C : -0.003424723 -0.002049583 0.003621898 5 C : -0.006029966 -0.000422849 -0.001099161 6 C : 0.006071770 0.008134450 0.006153750 7 N : 0.011358633 0.018357200 -0.000158457 8 C : -0.016581885 0.003685124 0.002359170 9 N : 0.000177434 -0.001026811 0.001143207 10 H : 0.002260930 0.009093493 0.000339739 11 O : -0.002128868 0.000618007 0.002487348 12 O : 0.001146068 -0.003891811 -0.000455069 13 C : -0.004427937 -0.039132584 -0.001395901 14 C : -0.000735945 -0.000944676 0.002719861 15 H : 0.001781139 -0.004125925 -0.000566056 16 H : 0.000180265 0.002258966 -0.001036598 17 H : -0.001046680 -0.000093292 -0.000844657 18 H : 0.002912514 -0.000487307 -0.001525827 19 H : 0.000191572 0.008035258 -0.000808061 20 H : 0.000460219 0.006826587 0.000047001 21 H : -0.003635170 0.001772644 -0.004681528 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000695786 -0.0000178638 -0.0000973522 Norm of the Cartesian gradient ... 0.0647668190 RMS gradient ... 0.0081598522 MAX gradient ... 0.0391325840 ------- TIMINGS ------- Total SCF gradient time .... 11.832 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.416 sec ( 3.5%) RI-J Coulomb gradient .... 2.315 sec ( 19.6%) XC gradient .... 9.070 sec ( 76.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.907501826 Eh Current gradient norm .... 0.064766819 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 .... 0.944570215 Lowest eigenvalues of augmented Hessian: -0.008546981 0.013555558 0.016811284 0.016894060 0.017354050 Length of the computed step .... 0.347575506 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.012542 iter: 5 x= -0.008228 g= 16.711459 f(x)= 0.103630 iter: 10 x= -0.014012 g= 4.297409 f(x)= 0.000000 The output lambda is .... -0.014012 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0292770022 Transforming coordinates: Iter 0: RMS(Cart)= 0.0409471548 RMS(Int)= 0.8634447712 Iter 5: RMS(Cart)= 0.0000000102 RMS(Int)= 0.0000000107 done Storing new coordinates .... done The predicted energy change is .... -0.004619766 Previously predicted energy change .... -0.017532803 Actually observed energy change .... -0.021016302 Ratio of predicted to observed change .... 1.198684635 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0210163019 0.0000050000 NO RMS gradient 0.0039289306 0.0001000000 NO MAX gradient 0.0128936077 0.0003000000 NO RMS step 0.0292770022 0.0020000000 NO MAX step 0.1061606533 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0189 Max(Angles) 3.04 Max(Dihed) 6.08 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4234 0.005065 -0.0090 1.4144 2. B(N 2,C 1) 1.4130 0.010507 -0.0178 1.3952 3. B(C 3,N 0) 1.4311 0.001693 -0.0034 1.4277 4. B(C 4,C 3) 1.4432 0.001898 -0.0038 1.4394 5. B(C 5,C 4) 1.3941 0.001693 -0.0024 1.3917 6. B(C 5,N 2) 1.3834 0.007246 -0.0120 1.3714 7. B(N 6,C 4) 1.3842 0.000464 -0.0022 1.3820 8. B(C 7,N 6) 1.3766 0.005555 -0.0082 1.3684 9. B(N 8,C 7) 1.3399 0.003717 -0.0059 1.3339 10. B(N 8,C 5) 1.3626 0.004272 -0.0074 1.3552 11. B(O 10,C 1) 1.2223 -0.002126 0.0014 1.2237 12. B(O 11,C 3) 1.2289 -0.003950 0.0033 1.2323 13. B(C 12,H 9) 1.1014 -0.002445 0.0059 1.1073 14. B(C 12,N 6) 1.4233 -0.012894 0.0189 1.4422 15. B(C 13,N 0) 1.4578 0.001487 -0.0040 1.4538 16. B(H 14,C 7) 1.0955 -0.001245 0.0026 1.0981 17. B(H 15,C 13) 1.1036 -0.000258 0.0008 1.1044 18. B(H 16,C 13) 1.1077 -0.001172 0.0028 1.1105 19. B(H 17,C 13) 1.1035 -0.000485 0.0012 1.1047 20. B(H 18,C 12) 1.1196 0.006315 -0.0189 1.1007 21. B(H 19,C 12) 1.1159 0.002668 -0.0068 1.1091 22. B(H 20,N 2) 1.0187 -0.000831 0.0009 1.0196 23. A(C 1,N 0,C 3) 124.70 -0.008082 2.16 126.86 24. A(C 3,N 0,C 13) 117.82 0.004632 -0.95 116.87 25. A(C 1,N 0,C 13) 116.18 0.003173 -0.60 115.58 26. A(N 0,C 1,N 2) 117.68 0.009970 -1.87 115.81 27. A(N 0,C 1,O 10) 121.30 -0.004772 0.94 122.24 28. A(N 2,C 1,O 10) 120.95 -0.005258 1.02 121.97 29. A(C 1,N 2,C 5) 118.47 -0.011526 2.81 121.28 30. A(C 5,N 2,H 20) 121.44 0.002689 -0.66 120.78 31. A(C 1,N 2,H 20) 120.09 0.008839 -2.15 117.94 32. A(C 4,C 3,O 11) 126.69 -0.000994 0.19 126.88 33. A(N 0,C 3,C 4) 111.93 0.004390 -0.87 111.06 34. A(N 0,C 3,O 11) 121.38 -0.003391 0.67 122.05 35. A(C 3,C 4,N 6) 130.94 -0.001441 0.19 131.13 36. A(C 3,C 4,C 5) 123.68 -0.000028 0.04 123.72 37. A(C 5,C 4,N 6) 105.37 0.001468 -0.23 105.15 38. A(N 2,C 5,C 4) 121.46 0.004634 -0.80 120.66 39. A(C 4,C 5,N 8) 111.46 -0.002856 0.66 112.12 40. A(N 2,C 5,N 8) 127.06 -0.001804 0.22 127.28 41. A(C 7,N 6,C 12) 125.74 -0.007105 1.48 127.22 42. A(C 4,N 6,C 12) 128.11 0.004470 -0.88 127.23 43. A(C 4,N 6,C 7) 106.10 0.002658 -0.61 105.49 44. A(N 6,C 7,N 8) 112.64 -0.005412 1.17 113.81 45. A(N 8,C 7,H 14) 123.32 -0.001803 0.47 123.79 46. A(N 6,C 7,H 14) 124.04 0.007215 -1.63 122.40 47. A(C 5,N 8,C 7) 104.42 0.004143 -0.98 103.44 48. A(N 6,C 12,H 18) 111.28 0.001972 -0.26 111.02 49. A(N 6,C 12,H 9) 114.30 0.011266 -3.04 111.26 50. A(H 18,C 12,H 19) 102.52 -0.007746 2.79 105.31 51. A(H 9,C 12,H 19) 108.13 -0.004904 0.66 108.79 52. A(N 6,C 12,H 19) 113.53 0.003902 -1.10 112.43 53. A(H 9,C 12,H 18) 106.20 -0.007298 1.99 108.19 54. A(H 16,C 13,H 17) 108.92 0.000177 -0.14 108.78 55. A(H 15,C 13,H 17) 109.49 -0.004040 1.30 110.80 56. A(N 0,C 13,H 17) 108.90 0.003222 -0.80 108.10 57. A(H 15,C 13,H 16) 108.81 0.000224 -0.15 108.66 58. A(N 0,C 13,H 16) 111.20 -0.000979 0.14 111.34 59. A(N 0,C 13,H 15) 109.50 0.001297 -0.31 109.19 60. D(O 10,C 1,N 0,C 3) -166.25 0.001060 -2.99 -169.24 61. D(N 2,C 1,N 0,C 3) 16.72 0.002529 -4.42 12.30 62. D(O 10,C 1,N 0,C 13) 0.39 0.000413 -0.31 0.07 63. D(N 2,C 1,N 0,C 13) -176.64 0.001883 -1.74 -178.38 64. D(H 20,N 2,C 1,N 0) 164.05 -0.003639 6.08 170.13 65. D(H 20,N 2,C 1,O 10) -12.99 -0.002188 4.66 -8.33 66. D(C 5,N 2,C 1,O 10) 166.82 -0.001621 4.11 170.93 67. D(C 5,N 2,C 1,N 0) -16.14 -0.003072 5.53 -10.61 68. D(O 11,C 3,N 0,C 13) 5.32 0.000789 -1.44 3.89 69. D(O 11,C 3,N 0,C 1) 171.76 -0.000080 1.34 173.10 70. D(C 4,C 3,N 0,C 1) -8.97 0.000352 1.15 -7.82 71. D(C 4,C 3,N 0,C 13) -175.40 0.001222 -1.63 -177.03 72. D(N 6,C 4,C 3,N 0) -179.15 -0.000095 -0.25 -179.40 73. D(C 5,C 4,C 3,O 11) -179.39 0.000536 -0.18 -179.57 74. D(C 5,C 4,C 3,N 0) 1.38 0.000094 0.02 1.40 75. D(N 6,C 4,C 3,O 11) 0.07 0.000347 -0.45 -0.38 76. D(N 8,C 5,C 4,N 6) 0.15 -0.000165 0.09 0.24 77. D(N 2,C 5,C 4,N 6) 178.43 -0.001091 1.74 180.17 78. D(N 2,C 5,C 4,C 3) -1.99 -0.001251 1.54 -0.46 79. D(N 8,C 5,N 2,H 20) 7.30 0.000883 -2.47 4.84 80. D(N 8,C 5,N 2,C 1) -172.50 0.000296 -1.92 -174.42 81. D(N 8,C 5,C 4,C 3) 179.73 -0.000326 -0.12 179.61 82. D(C 4,C 5,N 2,H 20) -170.69 0.001954 -4.43 -175.12 83. D(C 4,C 5,N 2,C 1) 9.50 0.001367 -3.88 5.62 84. D(C 12,N 6,C 4,C 5) 177.57 0.000400 -0.38 177.20 85. D(C 12,N 6,C 4,C 3) -1.96 0.000567 -0.15 -2.11 86. D(C 7,N 6,C 4,C 5) -0.02 -0.000009 -0.10 -0.13 87. D(C 7,N 6,C 4,C 3) -179.56 0.000157 0.13 -179.43 88. D(H 14,C 7,N 6,C 4) 179.93 0.000188 -0.01 179.92 89. D(N 8,C 7,N 6,C 12) -177.78 -0.000562 0.41 -177.37 90. D(N 8,C 7,N 6,C 4) -0.11 0.000186 0.08 -0.02 91. D(H 14,C 7,N 6,C 12) 2.26 -0.000560 0.32 2.57 92. D(C 5,N 8,C 7,H 14) -179.84 -0.000273 0.06 -179.79 93. D(C 5,N 8,C 7,N 6) 0.19 -0.000275 -0.03 0.16 94. D(C 7,N 8,C 5,C 4) -0.21 0.000261 -0.03 -0.24 95. D(C 7,N 8,C 5,N 2) -178.37 0.001116 -1.76 -180.13 96. D(H 19,C 12,N 6,C 4) -70.88 0.004486 -2.06 -72.94 97. D(H 18,C 12,N 6,C 7) -138.68 -0.000730 0.23 -138.45 98. D(H 18,C 12,N 6,C 4) 44.16 -0.001507 0.60 44.76 99. D(H 9,C 12,N 6,C 7) -18.40 -0.000756 0.45 -17.95 100. D(H 9,C 12,N 6,C 4) 164.45 -0.001533 0.82 165.27 101. D(H 17,C 13,N 0,C 1) 159.10 -0.000836 -0.03 159.07 102. D(H 16,C 13,N 0,C 3) 86.72 -0.001511 2.39 89.12 103. D(H 16,C 13,N 0,C 1) -80.87 0.000857 -0.65 -81.52 104. D(H 15,C 13,N 0,C 3) -153.00 -0.001003 2.09 -150.91 105. D(H 15,C 13,N 0,C 1) 39.41 0.001364 -0.95 38.45 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.677 %) Internal coordinates : 0.000 s ( 0.825 %) B/P matrices and projection : 0.001 s (26.755 %) Hessian update/contruction : 0.000 s ( 8.820 %) Making the step : 0.002 s (41.561 %) Converting the step to Cartesian: 0.000 s ( 3.025 %) Storing new data : 0.000 s ( 1.227 %) Checking convergence : 0.000 s ( 1.396 %) Final printing : 0.001 s (15.694 %) Total time : 0.005 s Time for energy+gradient : 38.639 s Time for complete geometry iter : 38.672 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.534158 0.667492 -0.205355 C 1.706785 -0.735967 -0.239302 N 0.532795 -1.488040 -0.286874 C 0.315967 1.373832 0.030803 C -0.805694 0.472260 0.065677 C -0.692321 -0.906701 -0.082935 N -2.154820 0.705461 0.253491 C -2.748958 -0.526326 0.203382 N -1.893302 -1.529212 -0.001038 H -3.888455 1.906218 0.358777 O 2.813219 -1.258308 -0.257537 O 0.285167 2.598523 0.163592 C -2.793764 1.972376 0.511657 C 2.758947 1.450591 -0.196691 H -3.831936 -0.662506 0.323464 H 3.499166 0.973678 -0.863264 H 3.190163 1.515175 0.824667 H 2.516754 2.470273 -0.545897 H -2.400701 2.755506 -0.154564 H -2.601221 2.339439 1.540351 H 0.612577 -2.488147 -0.468614 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.899139 1.261376 -0.388065 1 C 6.0000 0 12.011 3.225357 -1.390776 -0.452216 2 N 7.0000 0 14.007 1.006837 -2.811989 -0.542112 3 C 6.0000 0 12.011 0.597092 2.596167 0.058210 4 C 6.0000 0 12.011 -1.522541 0.892443 0.124112 5 C 6.0000 0 12.011 -1.308297 -1.713417 -0.156725 6 N 7.0000 0 14.007 -4.072020 1.333127 0.479028 7 C 6.0000 0 12.011 -5.194778 -0.994612 0.384336 8 N 7.0000 0 14.007 -3.577821 -2.889793 -0.001961 9 H 1.0000 0 1.008 -7.348115 3.602229 0.677991 10 O 8.0000 0 15.999 5.316213 -2.377858 -0.486674 11 O 8.0000 0 15.999 0.538888 4.910498 0.309145 12 C 6.0000 0 12.011 -5.279449 3.727250 0.966892 13 C 6.0000 0 12.011 5.213654 2.741219 -0.371692 14 H 1.0000 0 1.008 -7.241309 -1.251955 0.611259 15 H 1.0000 0 1.008 6.612465 1.839985 -1.631333 16 H 1.0000 0 1.008 6.028535 2.863267 1.558395 17 H 1.0000 0 1.008 4.755976 4.668140 -1.031595 18 H 1.0000 0 1.008 -4.536667 5.207151 -0.292084 19 H 1.0000 0 1.008 -4.915596 4.420899 2.910841 20 H 1.0000 0 1.008 1.157602 -4.701917 -0.885551 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414442570363 0.00000000 0.00000000 N 2 1 0 1.395037842238 115.66004375 0.00000000 C 1 2 3 1.427822365039 126.79495417 12.38141983 C 4 1 2 1.439504018863 111.03710852 352.35766315 C 3 2 1 1.371297100114 121.21299903 349.36207793 N 5 4 1 1.381954736891 131.16998662 180.49591965 C 7 5 4 1.368506233602 105.48422571 180.63956547 N 8 7 5 1.334060311400 113.81601342 0.00000000 H 7 5 4 2.111490532384 154.72690287 14.96128803 O 2 1 3 1.223669943940 122.29377601 178.35150679 O 4 1 2 1.232254150352 122.06023348 173.17705412 C 10 7 5 1.107293333686 39.57043629 331.59696026 C 1 2 3 1.453763174844 115.58229811 181.78737057 H 8 7 5 1.098091275401 122.39793027 179.90812261 H 14 1 2 1.104395506342 109.17585141 38.51294765 H 14 1 2 1.110536285375 111.34270609 278.54070662 H 14 1 2 1.104696679046 108.09682188 159.09573914 H 13 10 7 1.100745957489 108.17782974 122.10881557 H 13 10 7 1.109061554717 108.63079612 235.92791674 H 3 2 1 1.019611683748 117.97087986 169.99511180 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.672909090145 0.00000000 0.00000000 N 2 1 0 2.636239468286 115.66004375 0.00000000 C 1 2 3 2.698193237811 126.79495417 12.38141983 C 4 1 2 2.720268364329 111.03710852 352.35766315 C 3 2 1 2.591375967457 121.21299903 349.36207793 N 5 4 1 2.611515982200 131.16998662 180.49591965 C 7 5 4 2.586101994073 105.48422571 180.63956547 N 8 7 5 2.521008634680 113.81601342 0.00000000 H 7 5 4 3.990138840573 154.72690287 14.96128803 O 2 1 3 2.312401072358 122.29377601 178.35150679 O 4 1 2 2.328622871552 122.06023348 173.17705412 C 10 7 5 2.092481150584 39.57043629 331.59696026 C 1 2 3 2.747214264036 115.58229811 181.78737057 H 8 7 5 2.075091780555 122.39793027 179.90812261 H 14 1 2 2.087005050519 109.17585141 38.51294765 H 14 1 2 2.098609441140 111.34270609 278.54070662 H 14 1 2 2.087574184450 108.09682188 159.09573914 H 13 10 7 2.080108402676 108.17782974 122.10881557 H 13 10 7 2.095822604077 108.63079612 235.92791674 H 3 2 1 1.926786845230 117.97087986 169.99511180 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4575 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11766 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1647 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 594 shell pairs la=2 lb=1: 386 shell pairs la=2 lb=2: 78 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.63 MB left = 4086.37 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 807.545508188582 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.013e-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 ... 103879 Total number of batches ... 1634 Average number of points per batch ... 63 Average number of grid points per atom ... 4947 Grids setup in 1.1 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: 44.1 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8830335103435800 0.00e+00 2.45e-04 6.92e-03 2.70e-02 0.700 1.7 2 -639.8842114966543022 -1.18e-03 2.17e-04 6.22e-03 2.09e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -639.8851042382217429 -8.93e-04 1.65e-04 4.69e-03 1.52e-02 0.700 1.4 4 -639.8857305970021798 -6.26e-04 3.99e-04 1.13e-02 1.08e-02 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8871976088197471 -1.47e-03 2.15e-05 6.35e-04 3.32e-04 1.7 *** Restarting incremental Fock matrix formation *** 6 -639.8871984103117256 -8.01e-07 3.01e-05 1.21e-03 1.76e-04 2.1 7 -639.8871949969146726 3.41e-06 2.10e-05 8.89e-04 5.05e-04 1.8 8 -639.8871992465968788 -4.25e-06 1.04e-05 3.17e-04 6.08e-05 1.4 9 -639.8871989389871260 3.08e-07 7.50e-06 2.28e-04 1.37e-04 1.3 10 -639.8871993226051700 -3.84e-07 5.64e-06 2.24e-04 2.05e-05 1.3 11 -639.8871992311056829 9.15e-08 3.99e-06 1.54e-04 4.70e-05 1.5 12 -639.8871993408512253 -1.10e-07 1.91e-06 5.07e-05 7.02e-06 1.4 13 -639.8871993280116612 1.28e-08 1.26e-06 3.77e-05 1.64e-05 1.4 14 -639.8871993415890529 -1.36e-08 5.58e-07 1.95e-05 2.21e-06 1.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88719934416065 Eh -17412.21591 eV Components: Nuclear Repulsion : 807.54550818858218 Eh 21974.43044 eV Electronic Energy : -1447.43270753274282 Eh -39386.64635 eV One Electron Energy: -2473.03376995965527 Eh -67294.67008 eV Two Electron Energy: 1025.60106242691245 Eh 27908.02373 eV Virial components: Potential Energy : -1273.79706210923359 Eh -34661.78023 eV Kinetic Energy : 633.90986276507306 Eh 17249.56432 eV Virial Ratio : 2.00942931626433 DFT components: N(Alpha) : 47.000021815309 electrons N(Beta) : 47.000021815309 electrons N(Total) : 94.000043630619 electrons E(X) : -81.802392532593 Eh E(C) : -3.210356427471 Eh E(XC) : -85.012748960064 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3577e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9512e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5838e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.3163e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2125e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.2339e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 23 sec Finished LeanSCF after 23.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025418547 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.912617891070 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) XC gradient ... done ( 9.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000332480 0.000126577 -0.000041965 2 C : 0.000334280 -0.000239475 -0.000044003 3 N : 0.000144684 -0.000393132 -0.000060779 4 C : 0.000172141 0.000346092 -0.000000134 5 C : -0.000395358 -0.000134345 0.000020832 6 C : -0.000648100 -0.000144176 0.000052670 7 N : -0.000330225 -0.000032756 0.000030039 8 C : 0.000208510 -0.000150245 -0.000044784 9 N : -0.000294652 -0.000383871 -0.000010524 10 H : -0.000078491 0.000074274 0.000011942 11 O : 0.000353427 -0.000278115 -0.000030071 12 O : 0.000135312 0.000519127 0.000018698 13 C : -0.000404094 0.000362312 0.000096927 14 C : 0.000420701 0.000259171 -0.000019680 15 H : -0.000083852 -0.000060508 0.000003169 16 H : 0.000092707 0.000029190 -0.000020711 17 H : 0.000103396 0.000055020 0.000031269 18 H : 0.000069310 0.000073508 -0.000012796 19 H : -0.000087325 0.000098903 -0.000001382 20 H : -0.000091496 0.000088066 0.000060648 21 H : 0.000046644 -0.000215617 -0.000039363 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 ... 0.0016865376 RMS gradient ... 0.0002124838 MAX gradient ... 0.0006480998 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.002683183 0.001340900 -0.006085550 2 C : -0.002862100 0.003648180 0.002929560 3 N : 0.000852046 -0.004218522 -0.000344678 4 C : -0.000349061 -0.001614835 0.002705011 5 C : -0.004114847 -0.003222808 -0.001169746 6 C : -0.000600140 0.001950864 0.002642299 7 N : 0.006542214 0.005824944 -0.000484649 8 C : 0.002768235 0.001666060 -0.000294238 9 N : 0.001106613 0.000883772 0.000835185 10 H : -0.001230872 0.004048041 -0.000163617 11 O : -0.000393114 0.000047883 0.002209053 12 O : -0.000061307 0.000837631 0.000100636 13 C : 0.003553134 -0.010915402 -0.002788783 14 C : -0.003116894 -0.003307475 0.002016916 15 H : 0.000390035 -0.002251919 -0.000109701 16 H : -0.000049199 0.000535820 -0.000872401 17 H : -0.000258916 0.000170528 0.000541364 18 H : 0.000457382 0.000105910 -0.001124160 19 H : -0.002947065 -0.000262446 0.004208230 20 H : -0.000471421 0.003220110 -0.001576661 21 H : -0.001897906 0.001512764 -0.003174070 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000269068 0.0000158178 -0.0002978007 Norm of the Cartesian gradient ... 0.0220555340 RMS gradient ... 0.0027787361 MAX gradient ... 0.0109154019 ------- TIMINGS ------- Total SCF gradient time .... 11.685 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.378 sec ( 3.2%) RI-J Coulomb gradient .... 2.122 sec ( 18.2%) XC gradient .... 9.155 sec ( 78.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.912617891 Eh Current gradient norm .... 0.022055534 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 .... 0.957232620 Lowest eigenvalues of augmented Hessian: -0.002432061 0.013548004 0.016658953 0.016814602 0.017119091 Length of the computed step .... 0.302245649 The final length of the internal step .... 0.302245649 Converting the step to Cartesian space: Initial RMS(Int)= 0.0294961551 Transforming coordinates: Iter 0: RMS(Cart)= 0.0396432605 RMS(Int)= 0.8670887809 Iter 5: RMS(Cart)= 0.0000000155 RMS(Int)= 0.0000000128 done Storing new coordinates .... done The predicted energy change is .... -0.001327118 Previously predicted energy change .... -0.004619766 Actually observed energy change .... -0.005116065 Ratio of predicted to observed change .... 1.107429529 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0051160653 0.0000050000 NO RMS gradient 0.0016252613 0.0001000000 NO MAX gradient 0.0049614774 0.0003000000 NO RMS step 0.0294961551 0.0020000000 NO MAX step 0.1167977500 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0086 Max(Angles) 1.92 Max(Dihed) 6.69 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4144 -0.001950 0.0006 1.4151 2. B(N 2,C 1) 1.3950 -0.000750 -0.0026 1.3924 3. B(C 3,N 0) 1.4278 -0.001042 0.0001 1.4280 4. B(C 4,C 3) 1.4395 -0.001461 0.0004 1.4399 5. B(C 5,C 4) 1.3916 -0.001629 0.0011 1.3926 6. B(C 5,N 2) 1.3713 -0.002361 -0.0002 1.3711 7. B(N 6,C 4) 1.3820 -0.004961 0.0044 1.3864 8. B(C 7,N 6) 1.3685 0.000105 -0.0022 1.3663 9. B(N 8,C 7) 1.3341 -0.002595 0.0008 1.3348 10. B(N 8,C 5) 1.3552 -0.004043 0.0023 1.3575 11. B(O 10,C 1) 1.2237 -0.000408 0.0004 1.2240 12. B(O 11,C 3) 1.2323 0.000845 0.0003 1.2326 13. B(C 12,H 9) 1.1073 0.000999 0.0005 1.1078 14. B(C 12,N 6) 1.4422 -0.003013 0.0086 1.4508 15. B(C 13,N 0) 1.4538 -0.003838 0.0045 1.4583 16. B(H 14,C 7) 1.0981 -0.000118 0.0006 1.0987 17. B(H 15,C 13) 1.1044 0.000260 -0.0001 1.1043 18. B(H 16,C 13) 1.1105 0.000407 0.0002 1.1107 19. B(H 17,C 13) 1.1047 0.000356 -0.0002 1.1045 20. B(H 18,C 12) 1.1007 -0.003788 0.0039 1.1046 21. B(H 19,C 12) 1.1091 -0.000480 -0.0008 1.1082 22. B(H 20,N 2) 1.0196 -0.001067 0.0012 1.0208 23. A(C 1,N 0,C 3) 126.79 -0.000518 0.96 127.76 24. A(C 3,N 0,C 13) 116.83 0.000661 -0.20 116.63 25. A(C 1,N 0,C 13) 115.58 -0.000336 0.06 115.65 26. A(N 0,C 1,N 2) 115.66 0.001755 -0.50 115.16 27. A(N 0,C 1,O 10) 122.29 -0.000843 0.26 122.55 28. A(N 2,C 1,O 10) 122.02 -0.000922 0.28 122.30 29. A(C 1,N 2,C 5) 121.21 -0.002496 1.37 122.58 30. A(C 5,N 2,H 20) 120.81 -0.000249 -0.21 120.61 31. A(C 1,N 2,H 20) 117.97 0.002748 -1.16 116.81 32. A(C 4,C 3,O 11) 126.90 0.000357 -0.02 126.87 33. A(N 0,C 3,C 4) 111.04 -0.000814 -0.05 110.98 34. A(N 0,C 3,O 11) 122.06 0.000457 0.08 122.14 35. A(C 3,C 4,N 6) 131.17 -0.001269 0.20 131.37 36. A(C 3,C 4,C 5) 123.68 0.000314 -0.00 123.68 37. A(C 5,C 4,N 6) 105.15 0.000955 -0.20 104.95 38. A(N 2,C 5,C 4) 120.58 0.001470 -0.33 120.25 39. A(C 4,C 5,N 8) 112.12 0.000724 0.08 112.19 40. A(N 2,C 5,N 8) 127.30 -0.002195 0.27 127.57 41. A(C 7,N 6,C 12) 127.22 -0.001477 0.64 127.86 42. A(C 4,N 6,C 12) 127.23 0.003162 -0.72 126.52 43. A(C 4,N 6,C 7) 105.48 -0.001678 0.08 105.56 44. A(N 6,C 7,N 8) 113.82 0.001232 0.12 113.93 45. A(N 8,C 7,H 14) 123.79 -0.002984 0.64 124.43 46. A(N 6,C 7,H 14) 122.40 0.001753 -0.76 121.64 47. A(C 5,N 8,C 7) 103.44 -0.001233 -0.07 103.36 48. A(N 6,C 12,H 18) 111.00 0.002600 -0.54 110.46 49. A(N 6,C 12,H 9) 111.15 0.004771 -1.80 109.35 50. A(H 18,C 12,H 19) 105.30 -0.004545 1.92 107.22 51. A(H 9,C 12,H 19) 108.63 -0.002594 0.48 109.11 52. A(N 6,C 12,H 19) 112.33 0.002889 -0.93 111.40 53. A(H 9,C 12,H 18) 108.18 -0.003946 1.38 109.56 54. A(H 16,C 13,H 17) 108.79 0.000560 -0.19 108.60 55. A(H 15,C 13,H 17) 110.78 -0.001345 0.77 111.55 56. A(N 0,C 13,H 17) 108.10 0.000339 -0.22 107.88 57. A(H 15,C 13,H 16) 108.66 0.000522 -0.24 108.42 58. A(N 0,C 13,H 16) 111.34 -0.000074 -0.04 111.31 59. A(N 0,C 13,H 15) 109.18 -0.000028 -0.07 109.11 60. D(O 10,C 1,N 0,C 3) -169.27 0.001324 -4.63 -173.90 61. D(N 2,C 1,N 0,C 3) 12.38 0.001718 -5.42 6.96 62. D(O 10,C 1,N 0,C 13) 0.14 0.000115 -0.58 -0.44 63. D(N 2,C 1,N 0,C 13) -178.21 0.000509 -1.37 -179.59 64. D(H 20,N 2,C 1,N 0) 170.00 -0.001984 6.69 176.69 65. D(H 20,N 2,C 1,O 10) -8.36 -0.001592 5.90 -2.46 66. D(C 5,N 2,C 1,O 10) 171.01 -0.001313 4.82 175.82 67. D(C 5,N 2,C 1,N 0) -10.64 -0.001704 5.61 -5.03 68. D(O 11,C 3,N 0,C 13) 3.89 0.000673 -2.00 1.89 69. D(O 11,C 3,N 0,C 1) 173.18 -0.000643 2.14 175.31 70. D(C 4,C 3,N 0,C 1) -7.64 -0.000643 2.49 -5.15 71. D(C 4,C 3,N 0,C 13) -176.93 0.000673 -1.65 -178.58 72. D(N 6,C 4,C 3,N 0) -179.50 -0.000015 -0.30 -179.81 73. D(C 5,C 4,C 3,O 11) -179.51 0.000045 0.12 -179.39 74. D(C 5,C 4,C 3,N 0) 1.36 0.000044 -0.26 1.09 75. D(N 6,C 4,C 3,O 11) -0.37 -0.000014 0.08 -0.30 76. D(N 8,C 5,C 4,N 6) 0.19 0.000041 -0.04 0.15 77. D(N 2,C 5,C 4,N 6) -179.87 -0.000273 0.84 -179.03 78. D(N 2,C 5,C 4,C 3) -0.54 -0.000335 0.81 0.27 79. D(N 8,C 5,N 2,H 20) 4.74 0.000988 -3.48 1.26 80. D(N 8,C 5,N 2,C 1) -174.61 0.000682 -2.39 -177.00 81. D(N 8,C 5,C 4,C 3) 179.52 -0.000021 -0.07 179.45 82. D(C 4,C 5,N 2,H 20) -175.19 0.001352 -4.50 -179.69 83. D(C 4,C 5,N 2,C 1) 5.46 0.001046 -3.41 2.05 84. D(C 12,N 6,C 4,C 5) 177.23 0.000041 0.02 177.24 85. D(C 12,N 6,C 4,C 3) -2.03 0.000093 0.05 -1.98 86. D(C 7,N 6,C 4,C 5) -0.10 -0.000062 -0.01 -0.11 87. D(C 7,N 6,C 4,C 3) -179.36 -0.000010 0.02 -179.34 88. D(H 14,C 7,N 6,C 4) 179.91 0.000002 0.23 180.14 89. D(N 8,C 7,N 6,C 12) -177.34 -0.000195 0.08 -177.26 90. D(N 8,C 7,N 6,C 4) -0.01 0.000072 0.06 0.05 91. D(H 14,C 7,N 6,C 12) 2.58 -0.000265 0.25 2.83 92. D(C 5,N 8,C 7,H 14) -179.80 0.000018 -0.25 -180.04 93. D(C 5,N 8,C 7,N 6) 0.12 -0.000048 -0.08 0.04 94. D(C 7,N 8,C 5,C 4) -0.19 0.000006 0.08 -0.11 95. D(C 7,N 8,C 5,N 2) 179.87 0.000343 -0.86 179.01 96. D(H 19,C 12,N 6,C 4) -72.83 0.001618 -1.14 -73.97 97. D(H 18,C 12,N 6,C 7) -138.46 -0.000350 0.34 -138.12 98. D(H 18,C 12,N 6,C 4) 44.77 -0.000511 0.34 45.11 99. D(H 9,C 12,N 6,C 7) -18.01 -0.000381 0.45 -17.56 100. D(H 9,C 12,N 6,C 4) 165.22 -0.000542 0.45 165.67 101. D(H 17,C 13,N 0,C 1) 159.10 -0.000641 -0.25 158.85 102. D(H 16,C 13,N 0,C 3) 89.04 -0.000986 3.34 92.38 103. D(H 16,C 13,N 0,C 1) -81.46 0.000216 -0.65 -82.11 104. D(H 15,C 13,N 0,C 3) -150.98 -0.000402 2.97 -148.01 105. D(H 15,C 13,N 0,C 1) 38.51 0.000800 -1.02 37.49 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.455 %) Internal coordinates : 0.000 s ( 0.595 %) B/P matrices and projection : 0.003 s (58.155 %) Hessian update/contruction : 0.000 s ( 7.980 %) Making the step : 0.001 s (17.098 %) Converting the step to Cartesian: 0.000 s ( 2.188 %) Storing new data : 0.000 s ( 0.770 %) Checking convergence : 0.000 s ( 0.963 %) Final printing : 0.001 s (11.761 %) Total time : 0.006 s Time for energy+gradient : 36.318 s Time for complete geometry iter : 36.350 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.534991 0.661005 -0.178809 C 1.712795 -0.740173 -0.262855 N 0.535277 -1.482552 -0.260661 C 0.316835 1.372519 0.043478 C -0.807832 0.473146 0.068693 C -0.695885 -0.906962 -0.081091 N -2.162898 0.704463 0.248472 C -2.755264 -0.525633 0.192593 N -1.899307 -1.530484 -0.006346 H -3.885914 1.894145 0.345542 O 2.816797 -1.261674 -0.349404 O 0.288152 2.597075 0.181097 C -2.793469 1.985648 0.505166 C 2.759122 1.453343 -0.193469 H -3.841521 -0.647708 0.303543 H 3.480481 0.991003 -0.890171 H 3.223639 1.497382 0.814477 H 2.495105 2.479486 -0.505281 H -2.385195 2.758714 -0.170002 H -2.607666 2.325714 1.543444 H 0.626283 -2.492841 -0.374625 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.900713 1.249119 -0.337901 1 C 6.0000 0 12.011 3.236713 -1.398724 -0.496725 2 N 7.0000 0 14.007 1.011527 -2.801616 -0.492579 3 C 6.0000 0 12.011 0.598732 2.593685 0.082162 4 C 6.0000 0 12.011 -1.526582 0.894117 0.129811 5 C 6.0000 0 12.011 -1.315032 -1.713910 -0.153240 6 N 7.0000 0 14.007 -4.087284 1.331242 0.469545 7 C 6.0000 0 12.011 -5.206695 -0.993303 0.363947 8 N 7.0000 0 14.007 -3.589170 -2.892196 -0.011992 9 H 1.0000 0 1.008 -7.343314 3.579416 0.652980 10 O 8.0000 0 15.999 5.322974 -2.384219 -0.660278 11 O 8.0000 0 15.999 0.544529 4.907760 0.342224 12 C 6.0000 0 12.011 -5.278891 3.752330 0.954626 13 C 6.0000 0 12.011 5.213986 2.746421 -0.365604 14 H 1.0000 0 1.008 -7.259423 -1.223990 0.573614 15 H 1.0000 0 1.008 6.577156 1.872724 -1.682179 16 H 1.0000 0 1.008 6.091796 2.829642 1.539139 17 H 1.0000 0 1.008 4.715065 4.685550 -0.954843 18 H 1.0000 0 1.008 -4.507366 5.213214 -0.321257 19 H 1.0000 0 1.008 -4.927775 4.394962 2.916686 20 H 1.0000 0 1.008 1.183504 -4.710787 -0.707939 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414912520163 0.00000000 0.00000000 N 2 1 0 1.392005722958 114.94476697 0.00000000 C 1 2 3 1.428134166249 127.57570008 6.99629043 C 4 1 2 1.440272448542 110.95769878 355.02869797 C 3 2 1 1.370878500867 122.41070656 354.93035173 N 5 4 1 1.386373052881 131.40052915 180.14669205 C 7 5 4 1.366439646646 105.55813855 180.72109327 N 8 7 5 1.334902281115 113.93902448 0.06343055 H 7 5 4 2.096080163968 154.71046864 14.90573696 O 2 1 3 1.224040115004 122.64649241 179.04936440 O 4 1 2 1.232598613169 122.15343904 175.42536673 C 10 7 5 1.107831225386 40.79516445 332.19461530 C 1 2 3 1.458256283691 115.59369605 180.58758650 H 8 7 5 1.098711291333 121.63378448 180.12732089 H 14 1 2 1.104314353890 109.09917819 37.56742617 H 14 1 2 1.110707765898 111.31480977 277.96405718 H 14 1 2 1.104491158868 107.87732791 158.88479042 H 13 10 7 1.104613262583 109.52450276 121.10294956 H 13 10 7 1.108236454671 109.00578387 238.11755612 H 3 2 1 1.020762087315 116.88816907 176.56107403 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.673797166565 0.00000000 0.00000000 N 2 1 0 2.630509593242 114.94476697 0.00000000 C 1 2 3 2.698782456707 127.57570008 6.99629043 C 4 1 2 2.721720485976 110.95769878 355.02869797 C 3 2 1 2.590584929518 122.41070656 354.93035173 N 5 4 1 2.619865389394 131.40052915 180.14669205 C 7 5 4 2.582196710693 105.55813855 180.72109327 N 8 7 5 2.522599726855 113.93902448 0.06343055 H 7 5 4 3.961017464644 154.71046864 14.90573696 O 2 1 3 2.313100594292 122.64649241 179.04936440 O 4 1 2 2.329273811940 122.15343904 175.42536673 C 10 7 5 2.093497618586 40.79516445 332.19461530 C 1 2 3 2.755705009246 115.59369605 180.58758650 H 8 7 5 2.076263440866 121.63378448 180.12732089 H 14 1 2 2.086851694610 109.09917819 37.56742617 H 14 1 2 2.098933492366 111.31480977 277.96405718 H 14 1 2 2.087185807597 107.87732791 158.88479042 H 13 10 7 2.087416550179 109.52450276 121.10294956 H 13 10 7 2.094263390955 109.00578387 238.11755612 H 3 2 1 1.928960792916 116.88816907 176.56107403 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4575 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11764 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1647 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 594 shell pairs la=2 lb=1: 386 shell pairs la=2 lb=2: 78 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.63 MB left = 4086.37 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.819913894697 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.061e-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 ... 103852 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 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: 44.1 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8842494345867635 0.00e+00 2.16e-04 7.82e-03 3.41e-02 0.700 1.7 2 -639.8855179049342041 -1.27e-03 1.96e-04 7.26e-03 2.64e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -639.8864879066968570 -9.70e-04 1.50e-04 5.52e-03 1.92e-02 0.700 1.3 4 -639.8871718217490070 -6.84e-04 3.65e-04 1.34e-02 1.36e-02 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8887701588362233 -1.60e-03 2.33e-05 6.61e-04 4.61e-04 1.7 *** Restarting incremental Fock matrix formation *** 6 -639.8887701098749403 4.90e-08 5.54e-05 1.94e-03 1.75e-04 2.1 7 -639.8887574392558690 1.27e-05 4.32e-05 1.57e-03 6.23e-04 1.6 8 -639.8887716906533569 -1.43e-05 8.25e-06 2.96e-04 5.07e-05 1.5 9 -639.8887713733065539 3.17e-07 6.15e-06 2.37e-04 1.54e-04 1.3 10 -639.8887717345703550 -3.61e-07 2.78e-06 1.08e-04 1.23e-05 1.4 11 -639.8887717129493922 2.16e-08 1.84e-06 7.27e-05 2.45e-05 1.5 12 -639.8887717422123842 -2.93e-08 9.00e-07 2.79e-05 4.27e-06 1.4 13 -639.8887717351999527 7.01e-09 6.51e-07 2.12e-05 1.07e-05 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88877174203685 Eh -17412.25870 eV Components: Nuclear Repulsion : 806.81991389469658 Eh 21954.68601 eV Electronic Energy : -1446.70868563673343 Eh -39366.94471 eV One Electron Energy: -2471.59496388854950 Eh -67255.51817 eV Two Electron Energy: 1024.88627825181607 Eh 27888.57346 eV Virial components: Potential Energy : -1273.75766206109620 Eh -34660.70810 eV Kinetic Energy : 633.86889031905935 Eh 17248.44940 eV Virial Ratio : 2.00949704507496 DFT components: N(Alpha) : 47.000020463967 electrons N(Beta) : 47.000020463967 electrons N(Total) : 94.000040927933 electrons E(X) : -81.792682811491 Eh E(C) : -3.209690156215 Eh E(XC) : -85.002372967705 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.0124e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1168e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.5108e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 4.6105e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0694e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3723e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 21 sec Finished LeanSCF after 21.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025394534 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914166275832 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) XC gradient ... done ( 8.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000332076 0.000123603 -0.000034241 2 C : 0.000338383 -0.000240503 -0.000050715 3 N : 0.000144928 -0.000389956 -0.000059449 4 C : 0.000173406 0.000345842 0.000004876 5 C : -0.000376586 -0.000123368 0.000019956 6 C : -0.000617044 -0.000157381 0.000045980 7 N : -0.000336305 -0.000026501 0.000029120 8 C : 0.000161134 -0.000154878 -0.000039503 9 N : -0.000295746 -0.000386178 -0.000012224 10 H : -0.000077674 0.000074730 0.000011610 11 O : 0.000349920 -0.000277386 -0.000047499 12 O : 0.000137067 0.000518338 0.000023956 13 C : -0.000402768 0.000364205 0.000094114 14 C : 0.000419250 0.000260474 -0.000019058 15 H : -0.000085169 -0.000060304 0.000002364 16 H : 0.000092573 0.000029387 -0.000021560 17 H : 0.000103982 0.000054922 0.000031614 18 H : 0.000068491 0.000073684 -0.000011057 19 H : -0.000087415 0.000098585 -0.000000875 20 H : -0.000091520 0.000088557 0.000059772 21 H : 0.000049016 -0.000215872 -0.000027182 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 ... 0.0016666775 RMS gradient ... 0.0002099816 MAX gradient ... 0.0006170436 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001647353 -0.001830157 -0.003554232 2 C : -0.000304212 -0.000424054 0.001321677 3 N : 0.000400130 0.003148993 0.000824972 4 C : 0.000301621 -0.000036541 0.001020033 5 C : -0.000345865 -0.001883094 -0.000735114 6 C : -0.000723621 -0.000417985 -0.000171559 7 N : 0.000443450 0.000810374 0.000162666 8 C : 0.003479107 0.000902798 -0.000403472 9 N : -0.000236071 -0.000041221 0.000544087 10 H : -0.001244066 0.000659293 -0.000169736 11 O : 0.000816837 -0.000347095 0.000692124 12 O : -0.000075205 0.001236005 0.000468170 13 C : 0.002835951 -0.002252453 -0.000135761 14 C : -0.001319140 -0.001570446 0.001019495 15 H : -0.000091115 -0.000790117 0.000011076 16 H : -0.000038738 0.000025392 -0.000283196 17 H : 0.000170523 0.000435011 0.000418245 18 H : -0.000120509 0.000217814 -0.000388074 19 H : -0.001003625 0.000652015 0.001030642 20 H : -0.000525272 0.000895074 -0.000644414 21 H : -0.000772825 0.000610393 -0.001027630 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000146030 0.0000678589 -0.0004025637 Norm of the Cartesian gradient ... 0.0090883591 RMS gradient ... 0.0011450256 MAX gradient ... 0.0035542321 ------- TIMINGS ------- Total SCF gradient time .... 11.633 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.437 sec ( 3.8%) RI-J Coulomb gradient .... 2.227 sec ( 19.1%) XC gradient .... 8.938 sec ( 76.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914166276 Eh Current gradient norm .... 0.009088359 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 .... 0.985109473 Lowest eigenvalues of augmented Hessian: -0.000517505 0.012321820 0.013926228 0.016879498 0.016998457 Length of the computed step .... 0.174527058 The final length of the internal step .... 0.174527058 Converting the step to Cartesian space: Initial RMS(Int)= 0.0170320969 Transforming coordinates: Iter 0: RMS(Cart)= 0.0265480495 RMS(Int)= 0.6105249841 done Storing new coordinates .... done The predicted energy change is .... -0.000266634 Previously predicted energy change .... -0.001327118 Actually observed energy change .... -0.001548385 Ratio of predicted to observed change .... 1.166727261 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015483848 0.0000050000 NO RMS gradient 0.0007760092 0.0001000000 NO MAX gradient 0.0021001071 0.0003000000 NO RMS step 0.0170320969 0.0020000000 NO MAX step 0.0632306893 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.67 Max(Dihed) 3.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4149 -0.001401 0.0017 1.4166 2. B(N 2,C 1) 1.3920 -0.002100 0.0021 1.3941 3. B(C 3,N 0) 1.4281 -0.000410 0.0002 1.4284 4. B(C 4,C 3) 1.4403 -0.000915 0.0009 1.4412 5. B(C 5,C 4) 1.3927 -0.001033 0.0011 1.3938 6. B(C 5,N 2) 1.3709 -0.001921 0.0017 1.3726 7. B(N 6,C 4) 1.3864 -0.001516 0.0018 1.3882 8. B(C 7,N 6) 1.3664 -0.000645 0.0001 1.3665 9. B(N 8,C 7) 1.3349 -0.001454 0.0012 1.3361 10. B(N 8,C 5) 1.3574 -0.001669 0.0016 1.3590 11. B(O 10,C 1) 1.2240 0.000836 -0.0005 1.2235 12. B(O 11,C 3) 1.2326 0.001283 -0.0006 1.2320 13. B(C 12,H 9) 1.1078 0.001199 -0.0015 1.1063 14. B(C 12,N 6) 1.4508 -0.000062 0.0022 1.4530 15. B(C 13,N 0) 1.4583 -0.001586 0.0026 1.4609 16. B(H 14,C 7) 1.0987 0.000178 -0.0002 1.0985 17. B(H 15,C 13) 1.1043 0.000140 -0.0002 1.1042 18. B(H 16,C 13) 1.1107 0.000468 -0.0007 1.1101 19. B(H 17,C 13) 1.1045 0.000344 -0.0006 1.1039 20. B(H 18,C 12) 1.1046 -0.000547 -0.0000 1.1046 21. B(H 19,C 12) 1.1082 -0.000420 0.0003 1.1086 22. B(H 20,N 2) 1.0208 -0.000559 0.0008 1.0216 23. A(C 1,N 0,C 3) 127.58 0.001543 0.09 127.67 24. A(C 3,N 0,C 13) 116.54 -0.001113 0.26 116.80 25. A(C 1,N 0,C 13) 115.59 -0.000499 0.17 115.77 26. A(N 0,C 1,N 2) 114.94 -0.001498 0.22 115.16 27. A(N 0,C 1,O 10) 122.65 0.000671 -0.08 122.57 28. A(N 2,C 1,O 10) 122.40 0.000826 -0.10 122.30 29. A(C 1,N 2,C 5) 122.41 0.001163 0.13 122.54 30. A(C 5,N 2,H 20) 120.68 -0.001190 0.15 120.83 31. A(C 1,N 2,H 20) 116.89 0.000029 -0.29 116.60 32. A(C 4,C 3,O 11) 126.89 0.000517 -0.09 126.80 33. A(N 0,C 3,C 4) 110.96 -0.001232 0.17 111.13 34. A(N 0,C 3,O 11) 122.15 0.000716 -0.09 122.07 35. A(C 3,C 4,N 6) 131.40 -0.000345 0.07 131.47 36. A(C 3,C 4,C 5) 123.65 0.000015 0.01 123.66 37. A(C 5,C 4,N 6) 104.94 0.000328 -0.09 104.86 38. A(N 2,C 5,C 4) 120.16 -0.000061 -0.05 120.10 39. A(C 4,C 5,N 8) 112.21 0.000617 -0.06 112.15 40. A(N 2,C 5,N 8) 127.63 -0.000559 0.07 127.70 41. A(C 7,N 6,C 12) 127.86 0.000082 0.15 128.01 42. A(C 4,N 6,C 12) 126.52 0.001168 -0.32 126.20 43. A(C 4,N 6,C 7) 105.56 -0.001252 0.17 105.73 44. A(N 6,C 7,N 8) 113.94 0.001449 -0.17 113.77 45. A(N 8,C 7,H 14) 124.43 -0.001530 0.37 124.80 46. A(N 6,C 7,H 14) 121.63 0.000081 -0.21 121.42 47. A(C 5,N 8,C 7) 103.35 -0.001143 0.14 103.49 48. A(N 6,C 12,H 18) 110.44 0.001747 -0.49 109.95 49. A(N 6,C 12,H 9) 109.28 0.000462 -0.46 108.82 50. A(H 18,C 12,H 19) 107.21 -0.001429 0.67 107.89 51. A(H 9,C 12,H 19) 109.01 -0.000897 0.25 109.26 52. A(N 6,C 12,H 19) 111.34 0.001184 -0.45 110.89 53. A(H 9,C 12,H 18) 109.52 -0.001165 0.52 110.05 54. A(H 16,C 13,H 17) 108.62 0.000078 -0.03 108.59 55. A(H 15,C 13,H 17) 111.53 -0.000288 0.30 111.83 56. A(N 0,C 13,H 17) 107.88 -0.000289 0.03 107.91 57. A(H 15,C 13,H 16) 108.42 0.000136 -0.13 108.28 58. A(N 0,C 13,H 16) 111.31 0.000571 -0.17 111.14 59. A(N 0,C 13,H 15) 109.10 -0.000201 0.01 109.11 60. D(O 10,C 1,N 0,C 3) -173.95 0.000689 -2.94 -176.90 61. D(N 2,C 1,N 0,C 3) 7.00 0.000820 -3.62 3.37 62. D(O 10,C 1,N 0,C 13) -0.36 -0.000160 0.33 -0.03 63. D(N 2,C 1,N 0,C 13) -179.41 -0.000029 -0.35 -179.76 64. D(H 20,N 2,C 1,N 0) 176.56 -0.000629 3.43 179.99 65. D(H 20,N 2,C 1,O 10) -2.49 -0.000496 2.75 0.26 66. D(C 5,N 2,C 1,O 10) 175.88 -0.000432 2.23 178.11 67. D(C 5,N 2,C 1,N 0) -5.07 -0.000564 2.91 -2.16 68. D(O 11,C 3,N 0,C 13) 1.89 0.000138 -0.67 1.21 69. D(O 11,C 3,N 0,C 1) 175.43 -0.000681 2.62 178.05 70. D(C 4,C 3,N 0,C 1) -4.97 -0.000560 2.22 -2.75 71. D(C 4,C 3,N 0,C 13) -178.51 0.000259 -1.07 -179.58 72. D(N 6,C 4,C 3,N 0) -179.85 -0.000145 0.24 -179.61 73. D(C 5,C 4,C 3,O 11) -179.31 0.000093 -0.60 -179.91 74. D(C 5,C 4,C 3,N 0) 1.11 -0.000036 -0.17 0.94 75. D(N 6,C 4,C 3,O 11) -0.27 -0.000016 -0.19 -0.46 76. D(N 8,C 5,C 4,N 6) 0.12 0.000055 -0.20 -0.07 77. D(N 2,C 5,C 4,N 6) -179.04 0.000234 -0.69 -179.73 78. D(N 2,C 5,C 4,C 3) 0.21 0.000144 -0.37 -0.16 79. D(N 8,C 5,N 2,H 20) 1.19 0.000513 -2.25 -1.06 80. D(N 8,C 5,N 2,C 1) -177.11 0.000424 -1.72 -178.84 81. D(N 8,C 5,C 4,C 3) 179.38 -0.000035 0.13 179.50 82. D(C 4,C 5,N 2,H 20) -179.78 0.000315 -1.66 -181.44 83. D(C 4,C 5,N 2,C 1) 1.91 0.000227 -1.13 0.78 84. D(C 12,N 6,C 4,C 5) 177.25 -0.000139 0.40 177.65 85. D(C 12,N 6,C 4,C 3) -1.93 -0.000043 0.05 -1.88 86. D(C 7,N 6,C 4,C 5) -0.11 -0.000078 0.28 0.17 87. D(C 7,N 6,C 4,C 3) -179.28 0.000018 -0.08 -179.36 88. D(H 14,C 7,N 6,C 4) -179.87 -0.000042 0.14 -179.73 89. D(N 8,C 7,N 6,C 12) -177.24 0.000109 -0.37 -177.61 90. D(N 8,C 7,N 6,C 4) 0.06 0.000085 -0.26 -0.20 91. D(H 14,C 7,N 6,C 12) 2.82 -0.000017 0.03 2.86 92. D(C 5,N 8,C 7,H 14) 179.95 0.000080 -0.25 179.69 93. D(C 5,N 8,C 7,N 6) 0.01 -0.000051 0.14 0.15 94. D(C 7,N 8,C 5,C 4) -0.08 -0.000003 0.04 -0.05 95. D(C 7,N 8,C 5,N 2) 179.01 -0.000193 0.55 179.56 96. D(H 19,C 12,N 6,C 4) -73.89 -0.000080 -0.11 -74.00 97. D(H 18,C 12,N 6,C 7) -138.13 -0.000064 0.27 -137.86 98. D(H 18,C 12,N 6,C 4) 45.10 0.000033 0.13 45.23 99. D(H 9,C 12,N 6,C 7) -17.59 -0.000116 0.29 -17.30 100. D(H 9,C 12,N 6,C 4) 165.64 -0.000018 0.14 165.79 101. D(H 17,C 13,N 0,C 1) 158.88 -0.000288 -0.04 158.84 102. D(H 16,C 13,N 0,C 3) 92.29 -0.000617 2.83 95.12 103. D(H 16,C 13,N 0,C 1) -82.04 -0.000039 -0.17 -82.21 104. D(H 15,C 13,N 0,C 3) -148.11 -0.000224 2.56 -145.55 105. D(H 15,C 13,N 0,C 1) 37.57 0.000353 -0.44 37.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.743 %) Internal coordinates : 0.000 s ( 1.761 %) B/P matrices and projection : 0.001 s (34.415 %) Hessian update/contruction : 0.000 s (11.307 %) Making the step : 0.001 s (26.245 %) Converting the step to Cartesian: 0.000 s ( 3.686 %) Storing new data : 0.000 s ( 1.486 %) Checking convergence : 0.000 s ( 1.761 %) Final printing : 0.001 s (18.597 %) Total time : 0.004 s Time for energy+gradient : 34.484 s Time for complete geometry iter : 34.518 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538430 0.661340 -0.154504 C 1.712377 -0.738827 -0.279411 N 0.535440 -1.485096 -0.250551 C 0.317376 1.370704 0.060550 C -0.808781 0.471346 0.081822 C -0.697325 -0.909988 -0.067787 N -2.167207 0.702503 0.249843 C -2.761942 -0.526664 0.194277 N -1.903613 -1.532111 0.000340 H -3.884360 1.892968 0.328279 O 2.812990 -1.257391 -0.408583 O 0.286212 2.595600 0.188639 C -2.794864 1.989973 0.494234 C 2.763007 1.457146 -0.189124 H -3.849711 -0.641659 0.295370 H 3.464594 1.009484 -0.914758 H 3.256013 1.476836 0.805251 H 2.489023 2.489870 -0.466704 H -2.374326 2.749835 -0.188303 H -2.612006 2.327887 1.534105 H 0.633201 -2.498138 -0.339194 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907210 1.249752 -0.291971 1 C 6.0000 0 12.011 3.235923 -1.396181 -0.528010 2 N 7.0000 0 14.007 1.011835 -2.806425 -0.473473 3 C 6.0000 0 12.011 0.599755 2.590255 0.114423 4 C 6.0000 0 12.011 -1.528374 0.890715 0.154620 5 C 6.0000 0 12.011 -1.317752 -1.719629 -0.128099 6 N 7.0000 0 14.007 -4.095428 1.327538 0.472135 7 C 6.0000 0 12.011 -5.219314 -0.995250 0.367131 8 N 7.0000 0 14.007 -3.597308 -2.895270 0.000643 9 H 1.0000 0 1.008 -7.340377 3.577191 0.620358 10 O 8.0000 0 15.999 5.315781 -2.376126 -0.772111 11 O 8.0000 0 15.999 0.540863 4.904973 0.356476 12 C 6.0000 0 12.011 -5.281528 3.760504 0.933967 13 C 6.0000 0 12.011 5.221327 2.753606 -0.357392 14 H 1.0000 0 1.008 -7.274899 -1.212560 0.558168 15 H 1.0000 0 1.008 6.547134 1.907649 -1.728642 16 H 1.0000 0 1.008 6.152972 2.790815 1.521704 17 H 1.0000 0 1.008 4.703571 4.705172 -0.881943 18 H 1.0000 0 1.008 -4.486826 5.196436 -0.355840 19 H 1.0000 0 1.008 -4.935976 4.399069 2.899038 20 H 1.0000 0 1.008 1.196576 -4.720796 -0.640984 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.416449174060 0.00000000 0.00000000 N 2 1 0 1.393890064128 115.06936012 0.00000000 C 1 2 3 1.428431174367 127.52787609 3.35116926 C 4 1 2 1.441363028289 111.11514475 357.28887567 C 3 2 1 1.372537989563 122.46560123 357.82715767 N 5 4 1 1.388159540656 131.48795144 180.41513262 C 7 5 4 1.366619291672 105.73402447 180.63697116 N 8 7 5 1.336137755871 113.77566324 359.79789138 H 7 5 4 2.090926244783 154.55507289 14.73795169 O 2 1 3 1.223497027831 122.59836985 179.72222221 O 4 1 2 1.231969632832 122.07499533 178.09898882 C 10 7 5 1.106323702464 41.13169432 332.55131784 C 1 2 3 1.460854342909 115.68729587 180.26540827 H 8 7 5 1.098491829720 121.42304878 180.26158430 H 14 1 2 1.104160394343 109.10784180 37.15739146 H 14 1 2 1.110055207523 111.14496820 277.82110890 H 14 1 2 1.103918964261 107.91038812 158.85350798 H 13 10 7 1.104580725512 110.03285806 120.51954603 H 13 10 7 1.108582355764 109.26110562 238.79430114 H 3 2 1 1.021600667393 116.63497358 179.97610617 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.676701021593 0.00000000 0.00000000 N 2 1 0 2.634070481997 115.06936012 0.00000000 C 1 2 3 2.699343720709 127.52787609 3.35116926 C 4 1 2 2.723781383026 111.11514475 357.28887567 C 3 2 1 2.593720908677 122.46560123 357.82715767 N 5 4 1 2.623241362030 131.48795144 180.41513262 C 7 5 4 2.582536190594 105.73402447 180.63697116 N 8 7 5 2.524934435788 113.77566324 359.79789138 H 7 5 4 3.951277968869 154.55507289 14.73795169 O 2 1 3 2.312074308267 122.59836985 179.72222221 O 4 1 2 2.328085211360 122.07499533 178.09898882 C 10 7 5 2.090648813122 41.13169432 332.55131784 C 1 2 3 2.760614629647 115.68729587 180.26540827 H 8 7 5 2.075848718522 121.42304878 180.26158430 H 14 1 2 2.086560753231 109.10784180 37.15739146 H 14 1 2 2.097700335751 111.14496820 277.82110890 H 14 1 2 2.086104516496 107.91038812 158.85350798 H 13 10 7 2.087355064027 110.03285806 120.51954603 H 13 10 7 2.094917049291 109.26110562 238.79430114 H 3 2 1 1.930545479604 116.63497358 179.97610617 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4571 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11759 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1647 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 593 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 78 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.231803914643 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.107e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103846 Total number of batches ... 1634 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.1 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: 44.0 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8871815517917412 0.00e+00 1.32e-04 4.86e-03 2.10e-02 0.700 1.7 2 -639.8877197126490728 -5.38e-04 1.22e-04 4.50e-03 1.62e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -639.8881317759011154 -4.12e-04 9.34e-05 3.40e-03 1.18e-02 0.700 1.3 4 -639.8884225970754187 -2.91e-04 2.28e-04 8.22e-03 8.38e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8891013539467849 -6.79e-04 1.22e-05 3.86e-04 2.61e-04 1.7 *** Restarting incremental Fock matrix formation *** 6 -639.8891014090389717 -5.51e-08 2.91e-05 1.10e-03 9.37e-05 2.1 7 -639.8890980595145948 3.35e-06 2.25e-05 8.69e-04 3.59e-04 1.6 8 -639.8891018357882103 -3.78e-06 4.12e-06 1.21e-04 2.47e-05 1.5 9 -639.8891017637755567 7.20e-08 3.02e-06 1.01e-04 7.06e-05 1.2 10 -639.8891018426878645 -7.89e-08 1.31e-06 5.06e-05 4.58e-06 1.4 11 -639.8891018378720901 4.82e-09 8.44e-07 3.03e-05 9.68e-06 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88910184631652 Eh -17412.26768 eV Components: Nuclear Repulsion : 806.23180391464314 Eh 21938.68273 eV Electronic Energy : -1446.12090576095966 Eh -39350.95041 eV One Electron Energy: -2470.43869680918078 Eh -67224.05455 eV Two Electron Energy: 1024.31779104822112 Eh 27873.10414 eV Virial components: Potential Energy : -1273.72782680658611 Eh -34659.89624 eV Kinetic Energy : 633.83872496026970 Eh 17247.62856 eV Virial Ratio : 2.00954560939208 DFT components: N(Alpha) : 47.000017215232 electrons N(Beta) : 47.000017215232 electrons N(Total) : 94.000034430464 electrons E(X) : -81.785956242729 Eh E(C) : -3.209107246795 Eh E(XC) : -84.995063489525 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8158e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0297e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.4426e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6091e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.6817e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7781e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025375596 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914477442015 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 9.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000333811 0.000124142 -0.000028065 2 C : 0.000339979 -0.000240447 -0.000056378 3 N : 0.000145457 -0.000391265 -0.000059603 4 C : 0.000173658 0.000346288 0.000010414 5 C : -0.000351404 -0.000107737 0.000021234 6 C : -0.000560449 -0.000177072 0.000038502 7 N : -0.000342802 -0.000019181 0.000030372 8 C : 0.000085533 -0.000159218 -0.000029118 9 N : -0.000296204 -0.000387420 -0.000011252 10 H : -0.000077927 0.000074906 0.000010686 11 O : 0.000347952 -0.000276311 -0.000059469 12 O : 0.000136631 0.000517699 0.000026248 13 C : -0.000401592 0.000365458 0.000089971 14 C : 0.000418876 0.000260477 -0.000018872 15 H : -0.000087579 -0.000060332 0.000002180 16 H : 0.000092417 0.000029799 -0.000022322 17 H : 0.000104392 0.000054286 0.000031539 18 H : 0.000068063 0.000073540 -0.000009786 19 H : -0.000087164 0.000098772 -0.000001869 20 H : -0.000091729 0.000088915 0.000058498 21 H : 0.000050081 -0.000215301 -0.000022908 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 ... 0.0016384024 RMS gradient ... 0.0002064193 MAX gradient ... 0.0005604493 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.001409116 -0.001185972 -0.001496842 2 C : 0.000902828 -0.001105087 -0.000344567 3 N : 0.000301360 0.002441525 0.000335541 4 C : 0.000280168 0.000633767 0.001803923 5 C : 0.000626323 -0.000364919 -0.000592947 6 C : -0.000127986 -0.000573259 -0.000525741 7 N : -0.001168846 -0.000106143 -0.000121947 8 C : 0.000809023 0.000368649 0.000329472 9 N : -0.000612245 -0.000437161 0.000193117 10 H : -0.000251993 -0.000250511 -0.000076967 11 O : 0.000261447 -0.000101449 0.000323934 12 O : 0.000116339 0.000173309 -0.000229330 13 C : 0.001274986 0.000537459 -0.000244389 14 C : -0.000074701 -0.000090923 0.000199775 15 H : -0.000068185 -0.000166575 -0.000062725 16 H : -0.000058615 -0.000117631 0.000067144 17 H : 0.000048923 0.000490992 0.000048453 18 H : 0.000089664 0.000077343 0.000068149 19 H : -0.000393138 -0.000058770 0.000304157 20 H : -0.000241047 0.000015672 0.000018567 21 H : -0.000305189 -0.000180316 0.000003222 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000020667 0.0000804360 -0.0004556193 Norm of the Cartesian gradient ... 0.0050276026 RMS gradient ... 0.0006334184 MAX gradient ... 0.0024415248 ------- TIMINGS ------- Total SCF gradient time .... 12.206 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.435 sec ( 3.6%) RI-J Coulomb gradient .... 2.491 sec ( 20.4%) XC gradient .... 9.247 sec ( 75.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914477442 Eh Current gradient norm .... 0.005027603 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 .... 0.995497324 Lowest eigenvalues of augmented Hessian: -0.000118977 0.008858023 0.014105832 0.016914888 0.017159772 Length of the computed step .... 0.095218391 The final length of the internal step .... 0.095218391 Converting the step to Cartesian space: Initial RMS(Int)= 0.0092923634 Transforming coordinates: Iter 0: RMS(Cart)= 0.0111748776 RMS(Int)= 1.0601491404 done Storing new coordinates .... done The predicted energy change is .... -0.000060028 Previously predicted energy change .... -0.000266634 Actually observed energy change .... -0.000311166 Ratio of predicted to observed change .... 1.167015253 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003111662 0.0000050000 NO RMS gradient 0.0003113003 0.0001000000 NO MAX gradient 0.0012132222 0.0003000000 NO RMS step 0.0092923634 0.0020000000 NO MAX step 0.0372704365 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.25 Max(Dihed) 2.14 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) 1.4164 -0.000009 0.0003 1.4168 2. B(N 2,C 1) 1.3939 -0.000557 0.0011 1.3950 3. B(C 3,N 0) 1.4284 0.000134 -0.0001 1.4283 4. B(C 4,C 3) 1.4414 0.000051 0.0002 1.4415 5. B(C 5,C 4) 1.3939 -0.000119 0.0003 1.3942 6. B(C 5,N 2) 1.3725 -0.000262 0.0006 1.3731 7. B(N 6,C 4) 1.3882 0.000458 -0.0002 1.3879 8. B(C 7,N 6) 1.3666 -0.000169 0.0002 1.3669 9. B(N 8,C 7) 1.3361 -0.000102 0.0004 1.3365 10. B(N 8,C 5) 1.3590 0.000324 -0.0001 1.3589 11. B(O 10,C 1) 1.2235 0.000245 -0.0003 1.2232 12. B(O 11,C 3) 1.2320 0.000146 -0.0002 1.2318 13. B(C 12,H 9) 1.1063 0.000284 -0.0008 1.1056 14. B(C 12,N 6) 1.4530 0.000038 0.0004 1.4534 15. B(C 13,N 0) 1.4609 0.000196 0.0002 1.4610 16. B(H 14,C 7) 1.0985 0.000078 -0.0002 1.0983 17. B(H 15,C 13) 1.1042 -0.000037 0.0000 1.1042 18. B(H 16,C 13) 1.1101 0.000074 -0.0003 1.1098 19. B(H 17,C 13) 1.1039 0.000037 -0.0002 1.1037 20. B(H 18,C 12) 1.1046 -0.000381 0.0009 1.1055 21. B(H 19,C 12) 1.1086 -0.000020 0.0001 1.1087 22. B(H 20,N 2) 1.0216 0.000149 -0.0001 1.0215 23. A(C 1,N 0,C 3) 127.53 0.000871 -0.10 127.43 24. A(C 3,N 0,C 13) 116.72 -0.000933 0.25 116.97 25. A(C 1,N 0,C 13) 115.69 0.000049 0.05 115.74 26. A(N 0,C 1,N 2) 115.07 -0.001213 0.23 115.30 27. A(N 0,C 1,O 10) 122.60 0.000562 -0.13 122.47 28. A(N 2,C 1,O 10) 122.33 0.000651 -0.14 122.19 29. A(C 1,N 2,C 5) 122.47 0.001101 -0.20 122.27 30. A(C 5,N 2,H 20) 120.86 -0.000857 0.20 121.07 31. A(C 1,N 2,H 20) 116.63 -0.000244 -0.01 116.62 32. A(C 4,C 3,O 11) 126.80 0.000358 -0.07 126.73 33. A(N 0,C 3,C 4) 111.12 -0.000389 0.11 111.23 34. A(N 0,C 3,O 11) 122.07 0.000027 -0.02 122.05 35. A(C 3,C 4,N 6) 131.49 0.000126 -0.00 131.49 36. A(C 3,C 4,C 5) 123.66 -0.000083 0.02 123.68 37. A(C 5,C 4,N 6) 104.85 -0.000044 -0.01 104.84 38. A(N 2,C 5,C 4) 120.09 -0.000299 0.03 120.11 39. A(C 4,C 5,N 8) 112.17 0.000130 -0.03 112.14 40. A(N 2,C 5,N 8) 127.74 0.000168 -0.01 127.74 41. A(C 7,N 6,C 12) 128.01 0.000095 0.02 128.03 42. A(C 4,N 6,C 12) 126.20 0.000110 -0.08 126.12 43. A(C 4,N 6,C 7) 105.73 -0.000211 0.07 105.81 44. A(N 6,C 7,N 8) 113.78 0.000399 -0.10 113.68 45. A(N 8,C 7,H 14) 124.80 -0.000377 0.14 124.94 46. A(N 6,C 7,H 14) 121.42 -0.000023 -0.05 121.38 47. A(C 5,N 8,C 7) 103.47 -0.000274 0.07 103.55 48. A(N 6,C 12,H 18) 109.95 0.000609 -0.25 109.70 49. A(N 6,C 12,H 9) 108.81 -0.000588 0.04 108.86 50. A(H 18,C 12,H 19) 107.89 -0.000033 0.09 107.97 51. A(H 9,C 12,H 19) 109.26 -0.000123 0.11 109.37 52. A(N 6,C 12,H 19) 110.89 0.000206 -0.14 110.75 53. A(H 9,C 12,H 18) 110.03 -0.000067 0.12 110.16 54. A(H 16,C 13,H 17) 108.60 -0.000306 0.09 108.68 55. A(H 15,C 13,H 17) 111.82 -0.000015 0.08 111.90 56. A(N 0,C 13,H 17) 107.91 0.000065 0.00 107.91 57. A(H 15,C 13,H 16) 108.28 0.000003 -0.06 108.22 58. A(N 0,C 13,H 16) 111.14 0.000490 -0.15 111.00 59. A(N 0,C 13,H 15) 109.11 -0.000227 0.04 109.15 60. D(O 10,C 1,N 0,C 3) -176.93 0.000396 -2.14 -179.06 61. D(N 2,C 1,N 0,C 3) 3.35 0.000248 -1.75 1.60 62. D(O 10,C 1,N 0,C 13) -0.01 0.000066 -0.29 -0.30 63. D(N 2,C 1,N 0,C 13) -179.73 -0.000082 0.09 -179.64 64. D(H 20,N 2,C 1,N 0) 179.98 0.000042 0.76 180.73 65. D(H 20,N 2,C 1,O 10) 0.25 -0.000106 1.14 1.39 66. D(C 5,N 2,C 1,O 10) 178.10 -0.000116 1.00 179.10 67. D(C 5,N 2,C 1,N 0) -2.17 0.000032 0.61 -1.56 68. D(O 11,C 3,N 0,C 13) 1.21 0.000230 -1.14 0.07 69. D(O 11,C 3,N 0,C 1) 178.10 -0.000076 0.70 178.80 70. D(C 4,C 3,N 0,C 1) -2.71 -0.000386 1.93 -0.78 71. D(C 4,C 3,N 0,C 13) -179.60 -0.000080 0.09 -179.51 72. D(N 6,C 4,C 3,N 0) -179.58 0.000148 -0.64 -180.23 73. D(C 5,C 4,C 3,O 11) -179.88 -0.000106 0.29 -179.59 74. D(C 5,C 4,C 3,N 0) 0.98 0.000226 -1.03 -0.05 75. D(N 6,C 4,C 3,O 11) -0.44 -0.000184 0.68 0.23 76. D(N 8,C 5,C 4,N 6) -0.06 -0.000114 0.29 0.23 77. D(N 2,C 5,C 4,N 6) -179.71 0.000042 -0.26 -179.97 78. D(N 2,C 5,C 4,C 3) -0.14 -0.000018 0.04 -0.11 79. D(N 8,C 5,N 2,H 20) -1.05 0.000078 -0.66 -1.71 80. D(N 8,C 5,N 2,C 1) -178.81 0.000073 -0.51 -179.32 81. D(N 8,C 5,C 4,C 3) 179.50 -0.000174 0.59 180.09 82. D(C 4,C 5,N 2,H 20) 178.53 -0.000106 -0.01 178.52 83. D(C 4,C 5,N 2,C 1) 0.77 -0.000111 0.14 0.91 84. D(C 12,N 6,C 4,C 5) 177.63 -0.000006 -0.00 177.62 85. D(C 12,N 6,C 4,C 3) -1.89 0.000062 -0.34 -2.22 86. D(C 7,N 6,C 4,C 5) 0.15 0.000121 -0.29 -0.14 87. D(C 7,N 6,C 4,C 3) -179.36 0.000188 -0.62 -179.99 88. D(H 14,C 7,N 6,C 4) -179.74 -0.000037 0.09 -179.64 89. D(N 8,C 7,N 6,C 12) -177.62 0.000032 -0.09 -177.71 90. D(N 8,C 7,N 6,C 4) -0.20 -0.000098 0.18 -0.02 91. D(H 14,C 7,N 6,C 12) 2.85 0.000093 -0.18 2.67 92. D(C 5,N 8,C 7,H 14) 179.68 -0.000034 0.08 179.75 93. D(C 5,N 8,C 7,N 6) 0.16 0.000027 0.00 0.16 94. D(C 7,N 8,C 5,C 4) -0.05 0.000057 -0.19 -0.24 95. D(C 7,N 8,C 5,N 2) 179.56 -0.000116 0.41 179.96 96. D(H 19,C 12,N 6,C 4) -74.00 -0.000324 0.09 -73.91 97. D(H 18,C 12,N 6,C 7) -137.86 -0.000008 0.29 -137.58 98. D(H 18,C 12,N 6,C 4) 45.22 0.000154 -0.05 45.17 99. D(H 9,C 12,N 6,C 7) -17.29 -0.000085 0.31 -16.98 100. D(H 9,C 12,N 6,C 4) 165.79 0.000077 -0.02 165.77 101. D(H 17,C 13,N 0,C 1) 158.85 -0.000091 0.40 159.26 102. D(H 16,C 13,N 0,C 3) 95.08 -0.000376 2.08 97.16 103. D(H 16,C 13,N 0,C 1) -82.18 -0.000138 0.42 -81.76 104. D(H 15,C 13,N 0,C 3) -145.58 -0.000216 1.94 -143.64 105. D(H 15,C 13,N 0,C 1) 37.16 0.000023 0.28 37.44 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.544 %) Internal coordinates : 0.000 s ( 0.643 %) B/P matrices and projection : 0.004 s (58.691 %) Hessian update/contruction : 0.000 s ( 7.470 %) Making the step : 0.001 s (16.920 %) Converting the step to Cartesian: 0.000 s ( 2.127 %) Storing new data : 0.000 s ( 0.841 %) Checking convergence : 0.000 s ( 1.072 %) Final printing : 0.001 s (11.675 %) Total time : 0.006 s Time for energy+gradient : 31.980 s Time for complete geometry iter : 32.016 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.539603 0.663010 -0.143250 C 1.710749 -0.736708 -0.279824 N 0.535321 -1.487330 -0.246534 C 0.315093 1.371607 0.052832 C -0.809680 0.470587 0.084059 C -0.697406 -0.911590 -0.060511 N -2.168012 0.701170 0.251666 C -2.764067 -0.527554 0.194568 N -1.904272 -1.532832 0.003753 H -3.883968 1.894251 0.326654 O 2.809720 -1.252757 -0.429057 O 0.281765 2.596207 0.181133 C -2.795026 1.990214 0.491719 C 2.764736 1.457961 -0.184641 H -3.852057 -0.640526 0.293526 H 3.456961 1.018340 -0.924117 H 3.269607 1.462188 0.803660 H 2.488309 2.494360 -0.444862 H -2.370554 2.744800 -0.195719 H -2.608841 2.330466 1.530337 H 0.636545 -2.500248 -0.331599 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.909429 1.252908 -0.270704 1 C 6.0000 0 12.011 3.232847 -1.392177 -0.528791 2 N 7.0000 0 14.007 1.011611 -2.810647 -0.465882 3 C 6.0000 0 12.011 0.595440 2.591961 0.099838 4 C 6.0000 0 12.011 -1.530074 0.889281 0.158849 5 C 6.0000 0 12.011 -1.317907 -1.722655 -0.114350 6 N 7.0000 0 14.007 -4.096949 1.325020 0.475580 7 C 6.0000 0 12.011 -5.223329 -0.996933 0.367680 8 N 7.0000 0 14.007 -3.598552 -2.896633 0.007092 9 H 1.0000 0 1.008 -7.339635 3.579616 0.617286 10 O 8.0000 0 15.999 5.309601 -2.367367 -0.810800 11 O 8.0000 0 15.999 0.532458 4.906120 0.342292 12 C 6.0000 0 12.011 -5.281834 3.760960 0.929213 13 C 6.0000 0 12.011 5.224594 2.755147 -0.348922 14 H 1.0000 0 1.008 -7.279332 -1.210419 0.554684 15 H 1.0000 0 1.008 6.532710 1.924384 -1.746328 16 H 1.0000 0 1.008 6.178661 2.763136 1.518698 17 H 1.0000 0 1.008 4.702223 4.713657 -0.840668 18 H 1.0000 0 1.008 -4.479699 5.186919 -0.369856 19 H 1.0000 0 1.008 -4.929995 4.403942 2.891918 20 H 1.0000 0 1.008 1.202896 -4.724784 -0.626631 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.416741169703 0.00000000 0.00000000 N 2 1 0 1.395052363099 115.30967092 0.00000000 C 1 2 3 1.428279318440 127.37002577 1.56789437 C 4 1 2 1.441501927336 111.21262012 359.21327837 C 3 2 1 1.373207946791 122.27714815 358.42559796 N 5 4 1 1.387921282201 131.48436516 179.81537490 C 7 5 4 1.366859860288 105.80643956 180.01521979 N 8 7 5 1.336503201351 113.67729056 0.00000000 H 7 5 4 2.091308198327 154.44010649 14.32407431 O 2 1 3 1.223238840190 122.48592179 179.34964129 O 4 1 2 1.231753536524 122.05514558 178.81496678 C 10 7 5 1.105553838625 41.12157326 332.60613330 C 1 2 3 1.461030764935 115.69221757 180.33663557 H 8 7 5 1.098306619072 121.37794283 180.36581355 H 14 1 2 1.104203740073 109.14908022 37.44580233 H 14 1 2 1.109798190896 110.99664125 278.24772364 H 14 1 2 1.103743170371 107.91317650 159.25960964 H 13 10 7 1.105507095871 110.15717989 120.31770019 H 13 10 7 1.108676866537 109.38538203 238.84836196 H 3 2 1 1.021510984456 116.61895227 180.73909274 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.677252813390 0.00000000 0.00000000 N 2 1 0 2.636266908737 115.30967092 0.00000000 C 1 2 3 2.699056754595 127.37002577 1.56789437 C 4 1 2 2.724043864184 111.21262012 359.21327837 C 3 2 1 2.594986944359 122.27714815 358.42559796 N 5 4 1 2.622791118801 131.48436516 179.81537490 C 7 5 4 2.582990799395 105.80643956 180.01521979 N 8 7 5 2.525625027662 113.67729056 0.00000000 H 7 5 4 3.951999756461 154.44010649 14.32407431 O 2 1 3 2.311586404335 122.48592179 179.34964129 O 4 1 2 2.327676848519 122.05514558 178.81496678 C 10 7 5 2.089193981306 41.12157326 332.60613330 C 1 2 3 2.760948018960 115.69221757 180.33663557 H 8 7 5 2.075498721119 121.37794283 180.36581355 H 14 1 2 2.086642664789 109.14908022 37.44580233 H 14 1 2 2.097214644714 110.99664125 278.24772364 H 14 1 2 2.085772314187 107.91317650 159.25960964 H 13 10 7 2.089105650303 110.15717989 120.31770019 H 13 10 7 2.095095648769 109.38538203 238.84836196 H 3 2 1 1.930376003413 116.61895227 180.73909274 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11757 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1647 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 594 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 78 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.166377653092 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.141e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103864 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4946 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: 44.1 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8887378793414200 0.00e+00 1.03e-04 2.51e-03 8.24e-03 0.700 1.7 2 -639.8888552552595002 -1.17e-04 9.26e-05 2.14e-03 6.38e-03 0.700 1.4 ***Turning on AO-DIIS*** 3 -639.8889450927578082 -8.98e-05 7.09e-05 1.67e-03 4.63e-03 0.700 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -639.8890085188514831 -6.34e-05 1.72e-04 4.03e-03 3.29e-03 1.4 *** Restarting incremental Fock matrix formation *** 5 -639.8891565385341664 -1.48e-04 8.42e-06 1.87e-04 5.47e-05 2.1 6 -639.8891565737325209 -3.52e-08 6.04e-06 2.33e-04 7.61e-05 1.5 7 -639.8891565899451734 -1.62e-08 5.15e-06 8.47e-05 5.04e-05 1.5 8 -639.8891566465593996 -5.66e-08 2.85e-06 1.07e-04 1.54e-05 1.4 9 -639.8891566344590274 1.21e-08 2.45e-06 8.19e-05 2.40e-05 1.4 10 -639.8891566549394838 -2.05e-08 1.25e-06 4.67e-05 7.65e-06 1.1 11 -639.8891566582695987 -3.33e-09 8.27e-07 2.95e-05 1.09e-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 : -639.88915665953630 Eh -17412.26918 eV Components: Nuclear Repulsion : 806.16637765309213 Eh 21936.90239 eV Electronic Energy : -1446.05553431262842 Eh -39349.17156 eV One Electron Energy: -2470.31455198613594 Eh -67220.67639 eV Two Electron Energy: 1024.25901767350751 Eh 27871.50483 eV Virial components: Potential Energy : -1273.72253294166899 Eh -34659.75219 eV Kinetic Energy : 633.83337628213269 Eh 17247.48301 eV Virial Ratio : 2.00955421504138 DFT components: N(Alpha) : 47.000015833420 electrons N(Beta) : 47.000015833420 electrons N(Total) : 94.000031666840 electrons E(X) : -81.784881565400 Eh E(C) : -3.209030568622 Eh E(XC) : -84.993912134023 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.3301e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9538e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.2668e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2893e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0877e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8255e-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: 24.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025374362 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914531021228 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 9.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000334916 0.000124907 -0.000025293 2 C : 0.000340063 -0.000240032 -0.000056864 3 N : 0.000145541 -0.000392370 -0.000058789 4 C : 0.000172685 0.000346928 0.000008274 5 C : -0.000345578 -0.000103990 0.000021527 6 C : -0.000545955 -0.000181902 0.000037052 7 N : -0.000343990 -0.000017947 0.000031353 8 C : 0.000066601 -0.000160434 -0.000025894 9 N : -0.000296101 -0.000387495 -0.000010418 10 H : -0.000078158 0.000074921 0.000010598 11 O : 0.000347543 -0.000275464 -0.000063513 12 O : 0.000135373 0.000517987 0.000024151 13 C : -0.000400733 0.000365917 0.000089117 14 C : 0.000419263 0.000259859 -0.000018005 15 H : -0.000088283 -0.000060335 0.000002136 16 H : 0.000092476 0.000029944 -0.000022430 17 H : 0.000104569 0.000053741 0.000031715 18 H : 0.000067926 0.000073416 -0.000008999 19 H : -0.000086990 0.000098607 -0.000001889 20 H : -0.000091763 0.000089030 0.000058357 21 H : 0.000050595 -0.000215288 -0.000022186 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 ... 0.0016321609 RMS gradient ... 0.0002056329 MAX gradient ... 0.0005459552 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000302556 -0.000370169 -0.000063489 2 C : 0.000996264 -0.000703555 0.000841598 3 N : 0.000165186 0.000619770 -0.000493381 4 C : -0.000212620 0.000822495 -0.001284154 5 C : 0.000323328 0.000216642 -0.000303091 6 C : 0.000088125 -0.000318159 0.000343051 7 N : -0.000625359 -0.000253802 0.000411060 8 C : -0.000327440 0.000140825 0.000079122 9 N : -0.000295291 -0.000236939 -0.000168881 10 H : 0.000169612 -0.000237526 -0.000022986 11 O : -0.000344471 0.000178255 -0.000447741 12 O : 0.000261132 -0.000460618 0.000743419 13 C : 0.000039096 0.000450237 0.000168851 14 C : 0.000163827 0.000242027 -0.000181825 15 H : -0.000001064 0.000023525 -0.000101179 16 H : -0.000075925 -0.000185634 0.000183346 17 H : -0.000077697 0.000388510 -0.000026977 18 H : 0.000176158 0.000023867 0.000124992 19 H : 0.000101893 0.000010421 -0.000249573 20 H : -0.000069345 -0.000156935 0.000159246 21 H : -0.000152854 -0.000193239 0.000288592 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000277056 0.0000791974 -0.0004615558 Norm of the Cartesian gradient ... 0.0030059352 RMS gradient ... 0.0003787122 MAX gradient ... 0.0012841542 ------- TIMINGS ------- Total SCF gradient time .... 12.315 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.436 sec ( 3.5%) RI-J Coulomb gradient .... 2.480 sec ( 20.1%) XC gradient .... 9.367 sec ( 76.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914531021 Eh Current gradient norm .... 0.003005935 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 .... 0.997221493 Lowest eigenvalues of augmented Hessian: -0.000071279 0.005908640 0.014722338 0.016882899 0.017331451 Length of the computed step .... 0.074701147 The final length of the internal step .... 0.074701147 Converting the step to Cartesian space: Initial RMS(Int)= 0.0072900855 Transforming coordinates: Iter 0: RMS(Cart)= 0.0137166213 RMS(Int)= 1.4989917853 done Storing new coordinates .... done The predicted energy change is .... -0.000035839 Previously predicted energy change .... -0.000060028 Actually observed energy change .... -0.000053579 Ratio of predicted to observed change .... 0.892568928 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000535792 0.0000050000 NO RMS gradient 0.0002046060 0.0001000000 NO MAX gradient 0.0005090734 0.0003000000 NO RMS step 0.0072900855 0.0020000000 NO MAX step 0.0329232500 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.23 Max(Dihed) 1.89 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4167 0.000334 -0.0002 1.4166 2. B(N 2,C 1) 1.3951 0.000222 0.0005 1.3956 3. B(C 3,N 0) 1.4283 0.000192 -0.0003 1.4280 4. B(C 4,C 3) 1.4415 0.000252 -0.0002 1.4413 5. B(C 5,C 4) 1.3942 0.000168 0.0001 1.3943 6. B(C 5,N 2) 1.3732 0.000271 0.0002 1.3734 7. B(N 6,C 4) 1.3879 0.000509 -0.0006 1.3873 8. B(C 7,N 6) 1.3669 0.000027 0.0001 1.3670 9. B(N 8,C 7) 1.3365 0.000244 0.0000 1.3365 10. B(N 8,C 5) 1.3589 0.000497 -0.0004 1.3585 11. B(O 10,C 1) 1.2232 -0.000330 0.0000 1.2233 12. B(O 11,C 3) 1.2318 -0.000387 0.0001 1.2318 13. B(C 12,H 9) 1.1056 -0.000140 -0.0003 1.1053 14. B(C 12,N 6) 1.4534 -0.000046 0.0001 1.4535 15. B(C 13,N 0) 1.4610 0.000414 -0.0004 1.4606 16. B(H 14,C 7) 1.0983 -0.000012 -0.0001 1.0982 17. B(H 15,C 13) 1.1042 -0.000099 0.0002 1.1044 18. B(H 16,C 13) 1.1098 -0.000058 -0.0001 1.1097 19. B(H 17,C 13) 1.1037 -0.000047 -0.0000 1.1037 20. B(H 18,C 12) 1.1055 0.000198 0.0005 1.1060 21. B(H 19,C 12) 1.1087 0.000087 -0.0000 1.1086 22. B(H 20,N 2) 1.0215 0.000152 -0.0002 1.0213 23. A(C 1,N 0,C 3) 127.37 0.000165 -0.10 127.27 24. A(C 3,N 0,C 13) 116.93 -0.000362 0.18 117.11 25. A(C 1,N 0,C 13) 115.69 0.000196 -0.01 115.68 26. A(N 0,C 1,N 2) 115.31 -0.000380 0.23 115.54 27. A(N 0,C 1,O 10) 122.49 0.000190 -0.08 122.40 28. A(N 2,C 1,O 10) 122.20 0.000188 -0.09 122.11 29. A(C 1,N 2,C 5) 122.28 0.000348 -0.14 122.14 30. A(C 5,N 2,H 20) 121.06 -0.000361 0.15 121.21 31. A(C 1,N 2,H 20) 116.62 0.000007 -0.01 116.61 32. A(C 4,C 3,O 11) 126.73 0.000166 -0.07 126.66 33. A(N 0,C 3,C 4) 111.21 0.000048 0.04 111.26 34. A(N 0,C 3,O 11) 122.06 -0.000217 0.01 122.06 35. A(C 3,C 4,N 6) 131.48 0.000162 -0.03 131.45 36. A(C 3,C 4,C 5) 123.68 -0.000058 0.02 123.70 37. A(C 5,C 4,N 6) 104.83 -0.000104 0.01 104.84 38. A(N 2,C 5,C 4) 120.13 -0.000126 0.07 120.20 39. A(C 4,C 5,N 8) 112.13 -0.000048 -0.02 112.11 40. A(N 2,C 5,N 8) 127.73 0.000174 -0.04 127.69 41. A(C 7,N 6,C 12) 128.03 0.000026 -0.01 128.02 42. A(C 4,N 6,C 12) 126.12 -0.000185 -0.01 126.11 43. A(C 4,N 6,C 7) 105.81 0.000160 0.02 105.83 44. A(N 6,C 7,N 8) 113.68 -0.000082 -0.05 113.63 45. A(N 8,C 7,H 14) 124.94 0.000049 0.06 125.01 46. A(N 6,C 7,H 14) 121.38 0.000034 -0.01 121.36 47. A(C 5,N 8,C 7) 103.55 0.000073 0.04 103.58 48. A(N 6,C 12,H 18) 109.70 -0.000088 -0.11 109.58 49. A(N 6,C 12,H 9) 108.86 -0.000398 0.13 108.99 50. A(H 18,C 12,H 19) 107.97 0.000277 -0.06 107.92 51. A(H 9,C 12,H 19) 109.39 0.000104 0.05 109.44 52. A(N 6,C 12,H 19) 110.76 -0.000068 -0.05 110.72 53. A(H 9,C 12,H 18) 110.16 0.000182 0.02 110.18 54. A(H 16,C 13,H 17) 108.68 -0.000316 0.12 108.80 55. A(H 15,C 13,H 17) 111.90 0.000061 0.01 111.91 56. A(N 0,C 13,H 17) 107.91 0.000246 -0.03 107.88 57. A(H 15,C 13,H 16) 108.22 0.000026 -0.04 108.18 58. A(N 0,C 13,H 16) 111.00 0.000242 -0.12 110.88 59. A(N 0,C 13,H 15) 109.15 -0.000254 0.06 109.21 60. D(O 10,C 1,N 0,C 3) -179.08 -0.000226 -0.46 -179.54 61. D(N 2,C 1,N 0,C 3) 1.57 0.000067 -1.08 0.49 62. D(O 10,C 1,N 0,C 13) -0.31 -0.000285 0.66 0.35 63. D(N 2,C 1,N 0,C 13) -179.66 0.000009 0.05 -179.61 64. D(H 20,N 2,C 1,N 0) -179.26 0.000014 0.29 -178.97 65. D(H 20,N 2,C 1,O 10) 1.39 0.000307 -0.33 1.06 66. D(C 5,N 2,C 1,O 10) 179.07 0.000142 0.04 179.11 67. D(C 5,N 2,C 1,N 0) -1.57 -0.000150 0.65 -0.92 68. D(O 11,C 3,N 0,C 13) 0.06 -0.000403 0.52 0.58 69. D(O 11,C 3,N 0,C 1) 178.81 -0.000457 1.64 180.46 70. D(C 4,C 3,N 0,C 1) -0.79 0.000062 0.84 0.05 71. D(C 4,C 3,N 0,C 13) -179.54 0.000115 -0.29 -179.83 72. D(N 6,C 4,C 3,N 0) 179.82 -0.000271 0.34 180.16 73. D(C 5,C 4,C 3,O 11) -179.59 0.000417 -1.09 -180.68 74. D(C 5,C 4,C 3,N 0) -0.01 -0.000133 -0.22 -0.23 75. D(N 6,C 4,C 3,O 11) 0.24 0.000279 -0.53 -0.29 76. D(N 8,C 5,C 4,N 6) 0.24 0.000193 -0.26 -0.02 77. D(N 2,C 5,C 4,N 6) -179.94 0.000173 -0.52 -180.46 78. D(N 2,C 5,C 4,C 3) -0.08 0.000066 -0.08 -0.16 79. D(N 8,C 5,N 2,H 20) -1.70 -0.000092 -0.06 -1.77 80. D(N 8,C 5,N 2,C 1) -179.29 0.000070 -0.42 -179.71 81. D(N 8,C 5,C 4,C 3) -179.89 0.000086 0.17 -179.72 82. D(C 4,C 5,N 2,H 20) 178.52 -0.000068 0.23 178.75 83. D(C 4,C 5,N 2,C 1) 0.93 0.000094 -0.13 0.80 84. D(C 12,N 6,C 4,C 5) 177.62 -0.000123 0.25 177.87 85. D(C 12,N 6,C 4,C 3) -2.23 -0.000004 -0.23 -2.46 86. D(C 7,N 6,C 4,C 5) -0.13 -0.000171 0.25 0.11 87. D(C 7,N 6,C 4,C 3) -179.98 -0.000052 -0.24 -180.22 88. D(H 14,C 7,N 6,C 4) -179.63 0.000114 -0.21 -179.85 89. D(N 8,C 7,N 6,C 12) -177.71 0.000060 -0.15 -177.86 90. D(N 8,C 7,N 6,C 4) -0.01 0.000104 -0.13 -0.14 91. D(H 14,C 7,N 6,C 12) 2.67 0.000071 -0.23 2.44 92. D(C 5,N 8,C 7,H 14) 179.76 0.000003 0.04 179.81 93. D(C 5,N 8,C 7,N 6) 0.16 0.000014 -0.04 0.12 94. D(C 7,N 8,C 5,C 4) -0.25 -0.000130 0.19 -0.06 95. D(C 7,N 8,C 5,N 2) 179.96 -0.000108 0.47 180.42 96. D(H 19,C 12,N 6,C 4) -73.92 -0.000217 0.23 -73.69 97. D(H 18,C 12,N 6,C 7) -137.57 0.000088 0.08 -137.49 98. D(H 18,C 12,N 6,C 4) 45.17 0.000028 0.06 45.23 99. D(H 9,C 12,N 6,C 7) -16.97 0.000012 0.12 -16.85 100. D(H 9,C 12,N 6,C 4) 165.77 -0.000048 0.10 165.87 101. D(H 17,C 13,N 0,C 1) 159.26 -0.000092 0.83 160.09 102. D(H 16,C 13,N 0,C 3) 97.15 -0.000230 1.89 99.04 103. D(H 16,C 13,N 0,C 1) -81.75 -0.000184 0.87 -80.88 104. D(H 15,C 13,N 0,C 3) -143.65 -0.000211 1.81 -141.84 105. D(H 15,C 13,N 0,C 1) 37.45 -0.000165 0.80 38.24 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.568 %) Internal coordinates : 0.000 s ( 0.647 %) B/P matrices and projection : 0.004 s (59.277 %) Hessian update/contruction : 0.000 s ( 6.695 %) Making the step : 0.001 s (17.038 %) Converting the step to Cartesian: 0.000 s ( 2.179 %) Storing new data : 0.000 s ( 0.916 %) Checking convergence : 0.000 s ( 0.979 %) Final printing : 0.001 s (11.669 %) Total time : 0.006 s Time for energy+gradient : 31.330 s Time for complete geometry iter : 31.366 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.540287 0.664081 -0.133186 C 1.708859 -0.734455 -0.282690 N 0.535392 -1.488686 -0.243554 C 0.314741 1.371048 0.060414 C -0.809247 0.469361 0.092937 C -0.696692 -0.912702 -0.052929 N -2.167804 0.700401 0.253090 C -2.764209 -0.528348 0.196299 N -1.903350 -1.533538 0.009577 H -3.884121 1.896183 0.318498 O 2.807750 -1.249374 -0.436632 O 0.277602 2.597286 0.171455 C -2.795708 1.990348 0.486266 C 2.765438 1.457779 -0.182521 H -3.852336 -0.640606 0.293591 H 3.443515 1.032554 -0.943444 H 3.288237 1.439523 0.796177 H 2.485202 2.499336 -0.416654 H -2.366931 2.741366 -0.203171 H -2.610672 2.334803 1.523660 H 0.638573 -2.500746 -0.333393 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.910721 1.254932 -0.251684 1 C 6.0000 0 12.011 3.229275 -1.387918 -0.534207 2 N 7.0000 0 14.007 1.011745 -2.813208 -0.460251 3 C 6.0000 0 12.011 0.594774 2.590905 0.114167 4 C 6.0000 0 12.011 -1.529255 0.886964 0.175626 5 C 6.0000 0 12.011 -1.316558 -1.724756 -0.100021 6 N 7.0000 0 14.007 -4.096557 1.323566 0.478271 7 C 6.0000 0 12.011 -5.223597 -0.998434 0.370952 8 N 7.0000 0 14.007 -3.596810 -2.897968 0.018098 9 H 1.0000 0 1.008 -7.339925 3.583266 0.601875 10 O 8.0000 0 15.999 5.305879 -2.360974 -0.825115 11 O 8.0000 0 15.999 0.524591 4.908160 0.324002 12 C 6.0000 0 12.011 -5.283123 3.761214 0.918909 13 C 6.0000 0 12.011 5.225921 2.754803 -0.344915 14 H 1.0000 0 1.008 -7.279860 -1.210570 0.554807 15 H 1.0000 0 1.008 6.507301 1.951245 -1.782851 16 H 1.0000 0 1.008 6.213868 2.720305 1.504557 17 H 1.0000 0 1.008 4.696351 4.723061 -0.787362 18 H 1.0000 0 1.008 -4.472851 5.180431 -0.383938 19 H 1.0000 0 1.008 -4.933455 4.412139 2.879301 20 H 1.0000 0 1.008 1.206728 -4.725726 -0.630021 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.416570193232 0.00000000 0.00000000 N 2 1 0 1.395499727933 115.50355840 0.00000000 C 1 2 3 1.428021713142 127.24321332 0.50006014 C 4 1 2 1.441334411643 111.26025662 0.05625554 C 3 2 1 1.373363895408 122.11427962 359.07618507 N 5 4 1 1.387337824666 131.45787415 180.15005610 C 7 5 4 1.367021576708 105.82759881 179.76664804 N 8 7 5 1.336543980736 113.62874155 359.85243420 H 7 5 4 2.092824514665 154.40150973 13.92284714 O 2 1 3 1.223275096132 122.39529688 179.96223010 O 4 1 2 1.231815994848 122.06773193 180.46702603 C 10 7 5 1.105285171448 41.04846633 332.84825037 C 1 2 3 1.460611276440 115.66456414 180.39132012 H 8 7 5 1.098220535802 121.36369303 180.15575965 H 14 1 2 1.104358421658 109.21179231 38.24772148 H 14 1 2 1.109730845603 110.88116872 279.12777379 H 14 1 2 1.103717674847 107.87796171 160.08742657 H 13 10 7 1.105984011997 110.18201326 120.27548104 H 13 10 7 1.108636877379 109.44243256 238.78562829 H 3 2 1 1.021266018913 116.62684474 181.03069626 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.676929714685 0.00000000 0.00000000 N 2 1 0 2.637112305756 115.50355840 0.00000000 C 1 2 3 2.698569951132 127.24321332 0.50006014 C 4 1 2 2.723727305401 111.26025662 0.05625554 C 3 2 1 2.595281644536 122.11427962 359.07618507 N 5 4 1 2.621688543849 131.45787415 180.15005610 C 7 5 4 2.583296399139 105.82759881 179.76664804 N 8 7 5 2.525702089532 113.62874155 359.85243420 H 7 5 4 3.954865179074 154.40150973 13.92284714 O 2 1 3 2.311654918136 122.39529688 179.96223010 O 4 1 2 2.327794877646 122.06773193 180.46702603 C 10 7 5 2.088686273921 41.04846633 332.84825037 C 1 2 3 2.760155300589 115.66456414 180.39132012 H 8 7 5 2.075336047314 121.36369303 180.15575965 H 14 1 2 2.086934970624 109.21179231 38.24772148 H 14 1 2 2.097087380555 110.88116872 279.12777379 H 14 1 2 2.085724134628 107.87796171 160.08742657 H 13 10 7 2.090006891170 110.18201326 120.27548104 H 13 10 7 2.095020080212 109.44243256 238.78562829 H 3 2 1 1.929913085626 116.62684474 181.03069626 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4573 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11756 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1647 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 594 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.242898263666 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.152e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.009 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 ... 103865 Total number of batches ... 1634 Average number of points per batch ... 63 Average number of grid points per atom ... 4946 Grids setup in 1.1 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: 44.1 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8887950690590287 0.00e+00 7.06e-05 2.03e-03 7.12e-03 0.700 1.7 2 -639.8889059228484939 -1.11e-04 6.68e-05 1.89e-03 5.52e-03 0.700 1.4 ***Turning on AO-DIIS*** 3 -639.8889908444394905 -8.49e-05 5.15e-05 1.47e-03 4.02e-03 0.700 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -639.8890508709408778 -6.00e-05 1.26e-04 3.58e-03 2.86e-03 1.3 *** Restarting incremental Fock matrix formation *** 5 -639.8891911295173713 -1.40e-04 1.02e-05 3.41e-04 4.42e-05 1.9 6 -639.8891909415045802 1.88e-07 6.88e-06 2.88e-04 1.43e-04 1.5 7 -639.8891912405177891 -2.99e-07 4.30e-06 1.00e-04 1.89e-05 1.5 8 -639.8891912306022505 9.92e-09 2.53e-06 9.82e-05 2.44e-05 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88919125252448 Eh -17412.27012 eV Components: Nuclear Repulsion : 806.24289826366601 Eh 21938.98462 eV Electronic Energy : -1446.13208951619049 Eh -39351.25473 eV One Electron Energy: -2470.46786890850899 Eh -67224.84836 eV Two Electron Energy: 1024.33577939231850 Eh 27873.59362 eV Virial components: Potential Energy : -1273.72431615093365 Eh -34659.80071 eV Kinetic Energy : 633.83512489840905 Eh 17247.53060 eV Virial Ratio : 2.00955148447333 DFT components: N(Alpha) : 47.000016805072 electrons N(Beta) : 47.000016805072 electrons N(Total) : 94.000033610143 electrons E(X) : -81.785427917699 Eh E(C) : -3.209101054228 Eh E(XC) : -84.994528971927 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.9155e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.8187e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5256e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8597e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4357e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4464e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025377789 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914569041160 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 9.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335617 0.000125346 -0.000023027 2 C : 0.000339567 -0.000239361 -0.000058359 3 N : 0.000145440 -0.000393030 -0.000057634 4 C : 0.000172255 0.000346954 0.000010223 5 C : -0.000345532 -0.000104207 0.000022980 6 C : -0.000545103 -0.000182011 0.000037474 7 N : -0.000343678 -0.000018404 0.000031861 8 C : 0.000065953 -0.000160759 -0.000024303 9 N : -0.000295823 -0.000387372 -0.000009236 10 H : -0.000078344 0.000074958 0.000010126 11 O : 0.000347351 -0.000274845 -0.000065443 12 O : 0.000134354 0.000518505 0.000021830 13 C : -0.000400512 0.000366211 0.000087222 14 C : 0.000419639 0.000259346 -0.000018099 15 H : -0.000088400 -0.000060337 0.000002066 16 H : 0.000092738 0.000030502 -0.000023143 17 H : 0.000104724 0.000052848 0.000031315 18 H : 0.000067673 0.000073310 -0.000008290 19 H : -0.000086847 0.000098520 -0.000002337 20 H : -0.000091938 0.000089177 0.000057894 21 H : 0.000050865 -0.000215353 -0.000023122 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 ... 0.0016317672 RMS gradient ... 0.0002055833 MAX gradient ... 0.0005451032 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000522732 0.000220626 0.000461555 2 C : 0.000345739 0.000098278 -0.000741090 3 N : 0.000095096 -0.000773983 -0.000487132 4 C : -0.000093795 0.000199742 0.000656253 5 C : -0.000154147 0.000378245 -0.000347335 6 C : 0.000066056 0.000041515 0.000246497 7 N : 0.000075972 -0.000165777 0.000050129 8 C : -0.000654117 -0.000019131 0.000027988 9 N : 0.000153565 -0.000003670 0.000094873 10 H : 0.000264564 -0.000049510 0.000002492 11 O : -0.000485497 0.000100583 0.000116642 12 O : 0.000181648 -0.000480807 -0.000228268 13 C : -0.000624876 0.000074208 0.000308975 14 C : 0.000041268 0.000290408 -0.000474839 15 H : 0.000035597 0.000085455 -0.000055574 16 H : -0.000112644 -0.000272248 0.000180836 17 H : -0.000193444 0.000352484 0.000044408 18 H : 0.000240987 0.000038637 0.000171373 19 H : 0.000314757 0.000108269 -0.000436946 20 H : 0.000051268 -0.000179318 0.000114373 21 H : -0.000070730 -0.000044004 0.000294790 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000745978 0.0000968271 -0.0004626790 Norm of the Cartesian gradient ... 0.0023807760 RMS gradient ... 0.0002999496 MAX gradient ... 0.0007739829 ------- TIMINGS ------- Total SCF gradient time .... 12.327 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.423 sec ( 3.4%) RI-J Coulomb gradient .... 2.480 sec ( 20.1%) XC gradient .... 9.393 sec ( 76.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914569041 Eh Current gradient norm .... 0.002380776 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 .... 0.998226211 Lowest eigenvalues of augmented Hessian: -0.000035489 0.004568514 0.013651103 0.016948931 0.017288395 Length of the computed step .... 0.059640929 The final length of the internal step .... 0.059640929 Converting the step to Cartesian space: Initial RMS(Int)= 0.0058203586 Transforming coordinates: Iter 0: RMS(Cart)= 0.0101053776 RMS(Int)= 0.6129038658 done Storing new coordinates .... done The predicted energy change is .... -0.000017808 Previously predicted energy change .... -0.000035839 Actually observed energy change .... -0.000038020 Ratio of predicted to observed change .... 1.060867014 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000380199 0.0000050000 NO RMS gradient 0.0001865449 0.0001000000 NO MAX gradient 0.0005038873 0.0003000000 NO RMS step 0.0058203586 0.0020000000 NO MAX step 0.0262623523 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.13 Max(Dihed) 1.50 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4166 0.000384 -0.0005 1.4161 2. B(N 2,C 1) 1.3955 0.000482 -0.0003 1.3952 3. B(C 3,N 0) 1.4280 0.000019 -0.0001 1.4279 4. B(C 4,C 3) 1.4413 0.000183 -0.0002 1.4411 5. B(C 5,C 4) 1.3943 0.000176 -0.0001 1.3942 6. B(C 5,N 2) 1.3734 0.000345 -0.0002 1.3731 7. B(N 6,C 4) 1.3873 0.000135 -0.0003 1.3870 8. B(C 7,N 6) 1.3670 0.000079 0.0000 1.3670 9. B(N 8,C 7) 1.3365 0.000259 -0.0002 1.3364 10. B(N 8,C 5) 1.3584 0.000187 -0.0003 1.3581 11. B(O 10,C 1) 1.2233 -0.000493 0.0003 1.2236 12. B(O 11,C 3) 1.2318 -0.000504 0.0003 1.2321 13. B(C 12,H 9) 1.1053 -0.000254 0.0002 1.1055 14. B(C 12,N 6) 1.4535 -0.000056 -0.0000 1.4535 15. B(C 13,N 0) 1.4606 0.000210 -0.0004 1.4602 16. B(H 14,C 7) 1.0982 -0.000050 0.0000 1.0983 17. B(H 15,C 13) 1.1044 -0.000092 0.0002 1.1046 18. B(H 16,C 13) 1.1097 -0.000057 0.0000 1.1098 19. B(H 17,C 13) 1.1037 -0.000057 0.0001 1.1038 20. B(H 18,C 12) 1.1060 0.000465 -0.0007 1.1053 21. B(H 19,C 12) 1.1086 0.000058 -0.0001 1.1086 22. B(H 20,N 2) 1.0213 0.000010 -0.0001 1.0212 23. A(C 1,N 0,C 3) 127.24 -0.000296 -0.03 127.21 24. A(C 3,N 0,C 13) 117.09 -0.000048 0.07 117.16 25. A(C 1,N 0,C 13) 115.66 0.000344 -0.07 115.59 26. A(N 0,C 1,N 2) 115.50 0.000246 0.03 115.54 27. A(N 0,C 1,O 10) 122.40 0.000001 -0.04 122.35 28. A(N 2,C 1,O 10) 122.10 -0.000247 -0.01 122.09 29. A(C 1,N 2,C 5) 122.11 -0.000251 -0.05 122.07 30. A(C 5,N 2,H 20) 121.23 0.000031 0.08 121.30 31. A(C 1,N 2,H 20) 116.63 0.000218 -0.02 116.61 32. A(C 4,C 3,O 11) 126.67 0.000079 -0.03 126.64 33. A(N 0,C 3,C 4) 111.26 0.000264 -0.01 111.25 34. A(N 0,C 3,O 11) 122.07 -0.000344 0.05 122.12 35. A(C 3,C 4,N 6) 131.46 0.000087 -0.02 131.43 36. A(C 3,C 4,C 5) 123.70 -0.000034 0.01 123.71 37. A(C 5,C 4,N 6) 104.84 -0.000052 0.01 104.86 38. A(N 2,C 5,C 4) 120.18 0.000073 0.01 120.18 39. A(C 4,C 5,N 8) 112.12 -0.000102 0.00 112.12 40. A(N 2,C 5,N 8) 127.71 0.000028 -0.01 127.70 41. A(C 7,N 6,C 12) 128.02 -0.000019 -0.01 128.01 42. A(C 4,N 6,C 12) 126.11 -0.000214 0.03 126.14 43. A(C 4,N 6,C 7) 105.83 0.000233 -0.02 105.81 44. A(N 6,C 7,N 8) 113.63 -0.000271 0.01 113.64 45. A(N 8,C 7,H 14) 125.01 0.000208 -0.01 125.00 46. A(N 6,C 7,H 14) 121.36 0.000063 -0.01 121.36 47. A(C 5,N 8,C 7) 103.58 0.000192 -0.01 103.57 48. A(N 6,C 12,H 18) 109.58 -0.000360 0.03 109.61 49. A(N 6,C 12,H 9) 108.99 -0.000024 0.07 109.07 50. A(H 18,C 12,H 19) 107.92 0.000294 -0.10 107.82 51. A(H 9,C 12,H 19) 109.44 0.000132 -0.00 109.44 52. A(N 6,C 12,H 19) 110.72 -0.000203 0.02 110.74 53. A(H 9,C 12,H 18) 110.18 0.000165 -0.02 110.16 54. A(H 16,C 13,H 17) 108.80 -0.000345 0.13 108.93 55. A(H 15,C 13,H 17) 111.91 0.000130 -0.05 111.86 56. A(N 0,C 13,H 17) 107.88 0.000406 -0.09 107.79 57. A(H 15,C 13,H 16) 108.18 0.000136 -0.04 108.14 58. A(N 0,C 13,H 16) 110.88 0.000014 -0.04 110.84 59. A(N 0,C 13,H 15) 109.21 -0.000343 0.09 109.30 60. D(O 10,C 1,N 0,C 3) -179.54 0.000024 -0.21 -179.75 61. D(N 2,C 1,N 0,C 3) 0.50 -0.000118 -0.09 0.41 62. D(O 10,C 1,N 0,C 13) 0.35 0.000122 -0.02 0.33 63. D(N 2,C 1,N 0,C 13) -179.61 -0.000019 0.11 -179.50 64. D(H 20,N 2,C 1,N 0) -178.97 0.000201 -0.53 -179.50 65. D(H 20,N 2,C 1,O 10) 1.07 0.000060 -0.40 0.67 66. D(C 5,N 2,C 1,O 10) 179.11 -0.000031 0.08 179.19 67. D(C 5,N 2,C 1,N 0) -0.92 0.000110 -0.05 -0.97 68. D(O 11,C 3,N 0,C 13) 0.58 0.000050 0.15 0.73 69. D(O 11,C 3,N 0,C 1) -179.53 0.000150 0.34 -179.19 70. D(C 4,C 3,N 0,C 1) 0.06 0.000008 0.29 0.35 71. D(C 4,C 3,N 0,C 13) -179.83 -0.000092 0.10 -179.73 72. D(N 6,C 4,C 3,N 0) -179.85 0.000064 0.05 -179.80 73. D(C 5,C 4,C 3,O 11) 179.33 -0.000031 -0.44 178.89 74. D(C 5,C 4,C 3,N 0) -0.24 0.000121 -0.39 -0.63 75. D(N 6,C 4,C 3,O 11) -0.28 -0.000087 0.00 -0.28 76. D(N 8,C 5,C 4,N 6) -0.03 -0.000044 -0.06 -0.09 77. D(N 2,C 5,C 4,N 6) 179.54 -0.000091 -0.04 179.49 78. D(N 2,C 5,C 4,C 3) -0.16 -0.000135 0.30 0.13 79. D(N 8,C 5,N 2,H 20) -1.76 -0.000143 0.46 -1.31 80. D(N 8,C 5,N 2,C 1) -179.72 -0.000050 -0.03 -179.75 81. D(N 8,C 5,C 4,C 3) -179.73 -0.000088 0.28 -179.45 82. D(C 4,C 5,N 2,H 20) 178.75 -0.000087 0.43 179.18 83. D(C 4,C 5,N 2,C 1) 0.79 0.000005 -0.06 0.74 84. D(C 12,N 6,C 4,C 5) 177.87 0.000020 0.10 177.97 85. D(C 12,N 6,C 4,C 3) -2.46 0.000069 -0.28 -2.74 86. D(C 7,N 6,C 4,C 5) 0.10 0.000005 0.14 0.24 87. D(C 7,N 6,C 4,C 3) 179.77 0.000053 -0.24 179.53 88. D(H 14,C 7,N 6,C 4) -179.84 0.000030 -0.17 -180.02 89. D(N 8,C 7,N 6,C 12) -177.86 0.000027 -0.14 -178.00 90. D(N 8,C 7,N 6,C 4) -0.15 0.000037 -0.18 -0.33 91. D(H 14,C 7,N 6,C 12) 2.44 0.000020 -0.13 2.31 92. D(C 5,N 8,C 7,H 14) 179.81 -0.000056 0.14 179.95 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000063 0.14 0.27 94. D(C 7,N 8,C 5,C 4) -0.06 0.000065 -0.05 -0.11 95. D(C 7,N 8,C 5,N 2) -179.58 0.000116 -0.07 -179.65 96. D(H 19,C 12,N 6,C 4) -73.69 -0.000022 0.17 -73.53 97. D(H 18,C 12,N 6,C 7) -137.49 0.000012 0.03 -137.47 98. D(H 18,C 12,N 6,C 4) 45.23 -0.000011 0.07 45.30 99. D(H 9,C 12,N 6,C 7) -16.85 -0.000021 0.06 -16.78 100. D(H 9,C 12,N 6,C 4) 165.87 -0.000044 0.11 165.99 101. D(H 17,C 13,N 0,C 1) 160.09 -0.000079 1.25 161.34 102. D(H 16,C 13,N 0,C 3) 99.03 -0.000153 1.50 100.54 103. D(H 16,C 13,N 0,C 1) -80.87 -0.000241 1.33 -79.54 104. D(H 15,C 13,N 0,C 3) -141.85 -0.000192 1.49 -140.36 105. D(H 15,C 13,N 0,C 1) 38.25 -0.000280 1.32 39.56 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.860 %) Internal coordinates : 0.000 s ( 1.017 %) B/P matrices and projection : 0.001 s (32.516 %) Hessian update/contruction : 0.000 s (10.248 %) Making the step : 0.001 s (29.022 %) Converting the step to Cartesian: 0.000 s ( 4.381 %) Storing new data : 0.000 s ( 1.591 %) Checking convergence : 0.000 s ( 1.669 %) Final printing : 0.001 s (18.696 %) Total time : 0.004 s Time for energy+gradient : 27.627 s Time for complete geometry iter : 27.669 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.540085 0.664458 -0.130596 C 1.708613 -0.733789 -0.278287 N 0.535889 -1.488624 -0.240121 C 0.314063 1.371556 0.058800 C -0.808936 0.469196 0.095548 C -0.696156 -0.912657 -0.050865 N -2.167456 0.700459 0.253083 C -2.763351 -0.528618 0.197497 N -1.902551 -1.533505 0.010120 H -3.885017 1.896458 0.316405 O 2.808056 -1.248186 -0.432383 O 0.274907 2.598646 0.162691 C -2.796314 1.990365 0.483763 C 2.765708 1.456590 -0.181650 H -3.851365 -0.641247 0.296086 H 3.434326 1.044991 -0.958559 H 3.300698 1.419207 0.789932 H 2.482885 2.502041 -0.394676 H -2.368152 2.740449 -0.206024 H -2.610982 2.337729 1.520059 H 0.639576 -2.499904 -0.337032 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.910338 1.255643 -0.246790 1 C 6.0000 0 12.011 3.228811 -1.386660 -0.525886 2 N 7.0000 0 14.007 1.012683 -2.813092 -0.453762 3 C 6.0000 0 12.011 0.593492 2.591865 0.111116 4 C 6.0000 0 12.011 -1.528667 0.886652 0.180560 5 C 6.0000 0 12.011 -1.315545 -1.724671 -0.096122 6 N 7.0000 0 14.007 -4.095898 1.323677 0.478258 7 C 6.0000 0 12.011 -5.221976 -0.998943 0.373215 8 N 7.0000 0 14.007 -3.595300 -2.897905 0.019125 9 H 1.0000 0 1.008 -7.341619 3.583786 0.597918 10 O 8.0000 0 15.999 5.306457 -2.358730 -0.817085 11 O 8.0000 0 15.999 0.519499 4.910730 0.307441 12 C 6.0000 0 12.011 -5.284267 3.761244 0.914179 13 C 6.0000 0 12.011 5.226431 2.752556 -0.343269 14 H 1.0000 0 1.008 -7.278024 -1.211782 0.559522 15 H 1.0000 0 1.008 6.489936 1.974748 -1.811415 16 H 1.0000 0 1.008 6.237414 2.681913 1.492755 17 H 1.0000 0 1.008 4.691973 4.728172 -0.745829 18 H 1.0000 0 1.008 -4.475159 5.178697 -0.389330 19 H 1.0000 0 1.008 -4.934040 4.417667 2.872495 20 H 1.0000 0 1.008 1.208623 -4.724133 -0.636899 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.416089172652 0.00000000 0.00000000 N 2 1 0 1.395175661873 115.55186832 0.00000000 C 1 2 3 1.427931354486 127.22642129 0.41352596 C 4 1 2 1.441086123484 111.24728078 0.34682532 C 3 2 1 1.373132197980 122.07455284 359.02602035 N 5 4 1 1.387039011043 131.43302391 180.19729347 C 7 5 4 1.367044619636 105.80799666 179.52700652 N 8 7 5 1.336369807533 113.63989467 359.66991930 H 7 5 4 2.093905360326 154.43153154 13.51782939 O 2 1 3 1.223570402967 122.35620029 179.83652939 O 4 1 2 1.232103047312 122.11671217 180.80440188 C 10 7 5 1.105487726879 40.99946002 333.05394300 C 1 2 3 1.460216842550 115.60115574 180.49485166 H 8 7 5 1.098262213944 121.35805173 179.97974694 H 14 1 2 1.104559623326 109.30047463 39.56368799 H 14 1 2 1.109767016684 110.83891585 280.46182485 H 14 1 2 1.103782917891 107.78761904 161.34160452 H 13 10 7 1.105329738813 110.16043953 120.34224360 H 13 10 7 1.108566390720 109.43757844 238.71508161 H 3 2 1 1.021189921109 116.60515469 180.51056224 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.676020717523 0.00000000 0.00000000 N 2 1 0 2.636499909653 115.55186832 0.00000000 C 1 2 3 2.698399198018 127.22642129 0.41352596 C 4 1 2 2.723258108780 111.24728078 0.34682532 C 3 2 1 2.594843799851 122.07455284 359.02602035 N 5 4 1 2.621123867936 131.43302391 180.19729347 C 7 5 4 2.583339943963 105.80799666 179.52700652 N 8 7 5 2.525372949878 113.63989467 359.66991930 H 7 5 4 3.956907681365 154.43153154 13.51782939 O 2 1 3 2.312212967179 122.35620029 179.83652939 O 4 1 2 2.328337328189 122.11671217 180.80440188 C 10 7 5 2.089069048213 40.99946002 333.05394300 C 1 2 3 2.759409928558 115.60115574 180.49485166 H 8 7 5 2.075414807589 121.35805173 179.97974694 H 14 1 2 2.087315186674 109.30047463 39.56368799 H 14 1 2 2.097155733991 110.83891585 280.46182485 H 14 1 2 2.085847426115 107.78761904 161.34160452 H 13 10 7 2.088770494035 110.16043953 120.34224360 H 13 10 7 2.094886879730 109.43757844 238.71508161 H 3 2 1 1.929769281616 116.60515469 180.51056224 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11755 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 594 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.335985770806 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.168e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103865 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4946 Grids setup in 1.1 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: 44.1 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8890772012061916 0.00e+00 4.72e-05 1.61e-03 5.15e-03 0.700 1.7 2 -639.8891168679763268 -3.97e-05 4.41e-05 1.48e-03 3.99e-03 0.700 1.3 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -639.8891473279372804 -3.05e-05 1.15e-04 3.73e-03 2.90e-03 1.3 *** Restarting incremental Fock matrix formation *** 4 -639.8892189849434544 -7.17e-05 2.38e-05 1.09e-03 1.27e-04 1.8 5 -639.8892168644972571 2.12e-06 1.67e-05 8.52e-04 4.13e-04 1.3 6 -639.8892194327995639 -2.57e-06 4.89e-06 1.94e-04 1.64e-05 1.4 7 -639.8892193587828388 7.40e-08 3.61e-06 1.62e-04 5.30e-05 1.2 8 -639.8892194398181346 -8.10e-08 1.66e-06 5.26e-05 9.02e-06 1.4 9 -639.8892194340862716 5.73e-09 1.09e-06 3.82e-05 1.46e-05 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88921943711694 Eh -17412.27088 eV Components: Nuclear Repulsion : 806.33598577080602 Eh 21941.51766 eV Electronic Energy : -1446.22520520792295 Eh -39353.78854 eV One Electron Energy: -2470.65142196057650 Eh -67229.84309 eV Two Electron Energy: 1024.42621675265354 Eh 27876.05455 eV Virial components: Potential Energy : -1273.72841199665322 Eh -34659.91217 eV Kinetic Energy : 633.83919255953629 Eh 17247.64128 eV Virial Ratio : 2.00954505014616 DFT components: N(Alpha) : 47.000020035311 electrons N(Beta) : 47.000020035311 electrons N(Total) : 94.000040070622 electrons E(X) : -81.786405708939 Eh E(C) : -3.209197486743 Eh E(XC) : -84.995603195682 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7319e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8186e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0912e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8962e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4598e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2407e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025381317 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914600753786 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) XC gradient ... done ( 9.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335641 0.000125327 -0.000022586 2 C : 0.000339294 -0.000238989 -0.000057447 3 N : 0.000145372 -0.000393152 -0.000055918 4 C : 0.000171814 0.000347080 0.000009546 5 C : -0.000348178 -0.000106075 0.000023394 6 C : -0.000551383 -0.000179794 0.000038531 7 N : -0.000342805 -0.000019399 0.000031882 8 C : 0.000074477 -0.000160543 -0.000024573 9 N : -0.000295690 -0.000387261 -0.000009142 10 H : -0.000078388 0.000074944 0.000010011 11 O : 0.000347374 -0.000274580 -0.000064667 12 O : 0.000133825 0.000519046 0.000019667 13 C : -0.000400730 0.000366062 0.000086898 14 C : 0.000419976 0.000258897 -0.000018123 15 H : -0.000088147 -0.000060351 0.000002133 16 H : 0.000093059 0.000031117 -0.000023765 17 H : 0.000104784 0.000052011 0.000030919 18 H : 0.000067477 0.000073228 -0.000007768 19 H : -0.000086731 0.000098565 -0.000002602 20 H : -0.000091991 0.000089239 0.000057816 21 H : 0.000050951 -0.000215371 -0.000024205 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 ... 0.0016343143 RMS gradient ... 0.0002059043 MAX gradient ... 0.0005513828 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000628413 0.000220761 0.000372984 2 C : -0.000213898 0.000401528 -0.000369937 3 N : 0.000039074 -0.000825307 -0.000415211 4 C : -0.000055277 -0.000262808 0.000697012 5 C : -0.000306510 0.000208736 -0.000143715 6 C : 0.000011111 0.000179744 0.000211092 7 N : 0.000388642 -0.000076697 -0.000190031 8 C : -0.000318364 -0.000129117 0.000262513 9 N : 0.000267462 0.000159960 -0.000143278 10 H : 0.000104842 0.000074669 -0.000009021 11 O : -0.000214081 -0.000075007 -0.000007691 12 O : 0.000102853 -0.000131996 -0.000284406 13 C : -0.000445290 0.000119196 0.000012382 14 C : -0.000102818 0.000142618 -0.000519961 15 H : 0.000020227 0.000069420 0.000015509 16 H : -0.000105330 -0.000294516 0.000158081 17 H : -0.000191373 0.000318711 0.000146579 18 H : 0.000188829 0.000065126 0.000121551 19 H : 0.000124062 -0.000097881 -0.000073836 20 H : 0.000081254 -0.000095449 0.000010090 21 H : -0.000003828 0.000028309 0.000149294 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001005585 0.0001075801 -0.0004676998 Norm of the Cartesian gradient ... 0.0020433667 RMS gradient ... 0.0002574400 MAX gradient ... 0.0008253070 ------- TIMINGS ------- Total SCF gradient time .... 12.368 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.453 sec ( 3.7%) RI-J Coulomb gradient .... 2.337 sec ( 18.9%) XC gradient .... 9.546 sec ( 77.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914600754 Eh Current gradient norm .... 0.002043367 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 .... 0.923026349 Lowest eigenvalues of augmented Hessian: -0.000210738 0.001095443 0.009408113 0.017153365 0.017286140 Length of the computed step .... 0.416820973 The final length of the internal step .... 0.416820973 Converting the step to Cartesian space: Initial RMS(Int)= 0.0406775618 Transforming coordinates: Iter 0: RMS(Cart)= 0.0723360864 RMS(Int)= 1.3666291841 Iter 5: RMS(Cart)= 0.0000033085 RMS(Int)= 0.0000022912 done Storing new coordinates .... done The predicted energy change is .... -0.000123676 Previously predicted energy change .... -0.000017808 Actually observed energy change .... -0.000031713 Ratio of predicted to observed change .... 1.780836759 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000317126 0.0000050000 NO RMS gradient 0.0001386517 0.0001000000 NO MAX gradient 0.0003515420 0.0003000000 NO RMS step 0.0406775618 0.0020000000 NO MAX step 0.1881741553 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.89 Max(Dihed) 10.78 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) 1.4161 0.000167 -0.0027 1.4134 2. B(N 2,C 1) 1.3952 0.000224 -0.0016 1.3936 3. B(C 3,N 0) 1.4279 -0.000095 -0.0002 1.4277 4. B(C 4,C 3) 1.4411 0.000006 -0.0012 1.4399 5. B(C 5,C 4) 1.3942 0.000033 -0.0005 1.3936 6. B(C 5,N 2) 1.3731 0.000141 -0.0011 1.3720 7. B(N 6,C 4) 1.3870 -0.000152 -0.0011 1.3859 8. B(C 7,N 6) 1.3670 0.000045 0.0001 1.3672 9. B(N 8,C 7) 1.3364 0.000082 -0.0008 1.3355 10. B(N 8,C 5) 1.3581 -0.000123 -0.0011 1.3570 11. B(O 10,C 1) 1.2236 -0.000159 0.0015 1.2251 12. B(O 11,C 3) 1.2321 -0.000158 0.0015 1.2336 13. B(C 12,H 9) 1.1055 -0.000106 0.0009 1.1064 14. B(C 12,N 6) 1.4535 0.000039 -0.0001 1.4534 15. B(C 13,N 0) 1.4602 -0.000043 -0.0016 1.4586 16. B(H 14,C 7) 1.0983 -0.000027 0.0002 1.0985 17. B(H 15,C 13) 1.1046 -0.000069 0.0013 1.1059 18. B(H 16,C 13) 1.1098 0.000026 -0.0001 1.1096 19. B(H 17,C 13) 1.1038 -0.000006 0.0002 1.1040 20. B(H 18,C 12) 1.1053 0.000024 -0.0022 1.1032 21. B(H 19,C 12) 1.1086 -0.000009 -0.0002 1.1083 22. B(H 20,N 2) 1.0212 -0.000043 -0.0003 1.0209 23. A(C 1,N 0,C 3) 127.23 -0.000304 -0.07 127.15 24. A(C 3,N 0,C 13) 117.17 0.000005 0.47 117.64 25. A(C 1,N 0,C 13) 115.60 0.000299 -0.49 115.11 26. A(N 0,C 1,N 2) 115.55 0.000337 0.30 115.85 27. A(N 0,C 1,O 10) 122.36 0.000010 -0.24 122.12 28. A(N 2,C 1,O 10) 122.09 -0.000347 0.04 122.13 29. A(C 1,N 2,C 5) 122.07 -0.000339 -0.14 121.93 30. A(C 5,N 2,H 20) 121.30 0.000160 0.41 121.71 31. A(C 1,N 2,H 20) 116.61 0.000178 -0.19 116.41 32. A(C 4,C 3,O 11) 126.63 0.000037 -0.24 126.40 33. A(N 0,C 3,C 4) 111.25 0.000208 -0.08 111.17 34. A(N 0,C 3,O 11) 122.12 -0.000247 0.32 122.43 35. A(C 3,C 4,N 6) 131.43 0.000026 -0.15 131.29 36. A(C 3,C 4,C 5) 123.71 -0.000038 0.07 123.78 37. A(C 5,C 4,N 6) 104.86 0.000012 0.05 104.91 38. A(N 2,C 5,C 4) 120.19 0.000137 0.03 120.21 39. A(C 4,C 5,N 8) 112.12 -0.000053 0.01 112.13 40. A(N 2,C 5,N 8) 127.69 -0.000084 -0.03 127.66 41. A(C 7,N 6,C 12) 128.01 -0.000009 -0.04 127.96 42. A(C 4,N 6,C 12) 126.14 -0.000095 0.14 126.28 43. A(C 4,N 6,C 7) 105.81 0.000102 -0.09 105.72 44. A(N 6,C 7,N 8) 113.64 -0.000183 0.07 113.70 45. A(N 8,C 7,H 14) 125.00 0.000156 -0.01 124.99 46. A(N 6,C 7,H 14) 121.36 0.000026 -0.05 121.31 47. A(C 5,N 8,C 7) 103.57 0.000121 -0.04 103.54 48. A(N 6,C 12,H 18) 109.61 -0.000266 0.14 109.75 49. A(N 6,C 12,H 9) 109.07 0.000175 0.31 109.38 50. A(H 18,C 12,H 19) 107.82 0.000128 -0.48 107.33 51. A(H 9,C 12,H 19) 109.44 0.000071 -0.02 109.42 52. A(N 6,C 12,H 19) 110.74 -0.000164 0.12 110.86 53. A(H 9,C 12,H 18) 110.16 0.000054 -0.06 110.10 54. A(H 16,C 13,H 17) 108.93 -0.000278 0.89 109.82 55. A(H 15,C 13,H 17) 111.86 0.000144 -0.34 111.52 56. A(N 0,C 13,H 17) 107.79 0.000352 -0.63 107.16 57. A(H 15,C 13,H 16) 108.14 0.000173 -0.31 107.83 58. A(N 0,C 13,H 16) 110.84 -0.000049 -0.25 110.59 59. A(N 0,C 13,H 15) 109.30 -0.000345 0.63 109.94 60. D(O 10,C 1,N 0,C 3) -179.75 -0.000035 -0.82 -180.57 61. D(N 2,C 1,N 0,C 3) 0.41 -0.000055 -1.25 -0.84 62. D(O 10,C 1,N 0,C 13) 0.33 0.000071 0.35 0.68 63. D(N 2,C 1,N 0,C 13) -179.51 0.000051 -0.08 -179.59 64. D(H 20,N 2,C 1,N 0) -179.49 0.000086 -2.43 -181.92 65. D(H 20,N 2,C 1,O 10) 0.67 0.000065 -2.86 -2.18 66. D(C 5,N 2,C 1,O 10) 179.19 0.000011 0.04 179.23 67. D(C 5,N 2,C 1,N 0) -0.97 0.000031 0.47 -0.51 68. D(O 11,C 3,N 0,C 13) 0.72 0.000080 0.54 1.26 69. D(O 11,C 3,N 0,C 1) -179.20 0.000187 1.72 -177.48 70. D(C 4,C 3,N 0,C 1) 0.35 0.000007 2.05 2.40 71. D(C 4,C 3,N 0,C 13) -179.74 -0.000100 0.88 -178.86 72. D(N 6,C 4,C 3,N 0) -179.80 0.000079 0.11 -179.69 73. D(C 5,C 4,C 3,O 11) 178.89 -0.000118 -1.95 176.94 74. D(C 5,C 4,C 3,N 0) -0.63 0.000073 -2.31 -2.94 75. D(N 6,C 4,C 3,O 11) -0.29 -0.000113 0.48 0.19 76. D(N 8,C 5,C 4,N 6) -0.09 -0.000052 -0.23 -0.32 77. D(N 2,C 5,C 4,N 6) 179.50 -0.000107 0.01 179.50 78. D(N 2,C 5,C 4,C 3) 0.14 -0.000104 1.89 2.02 79. D(N 8,C 5,N 2,H 20) -1.30 -0.000080 2.50 1.20 80. D(N 8,C 5,N 2,C 1) -179.75 -0.000023 -0.52 -180.27 81. D(N 8,C 5,C 4,C 3) -179.45 -0.000048 1.65 -177.80 82. D(C 4,C 5,N 2,H 20) 179.19 -0.000016 2.22 181.40 83. D(C 4,C 5,N 2,C 1) 0.74 0.000041 -0.81 -0.07 84. D(C 12,N 6,C 4,C 5) 177.97 0.000072 0.18 178.15 85. D(C 12,N 6,C 4,C 3) -2.74 0.000067 -1.90 -4.64 86. D(C 7,N 6,C 4,C 5) 0.24 0.000090 0.13 0.37 87. D(C 7,N 6,C 4,C 3) 179.53 0.000086 -1.95 177.58 88. D(H 14,C 7,N 6,C 4) 179.98 -0.000025 -0.77 179.21 89. D(N 8,C 7,N 6,C 12) -178.00 -0.000084 -0.10 -178.10 90. D(N 8,C 7,N 6,C 4) -0.33 -0.000105 -0.06 -0.39 91. D(H 14,C 7,N 6,C 12) 2.31 -0.000004 -0.81 1.50 92. D(C 5,N 8,C 7,H 14) 179.95 -0.000013 0.59 180.54 93. D(C 5,N 8,C 7,N 6) 0.27 0.000071 -0.09 0.18 94. D(C 7,N 8,C 5,C 4) -0.10 -0.000009 0.22 0.12 95. D(C 7,N 8,C 5,N 2) -179.65 0.000050 -0.03 -179.68 96. D(H 19,C 12,N 6,C 4) -73.53 0.000077 0.85 -72.67 97. D(H 18,C 12,N 6,C 7) -137.47 -0.000053 0.46 -137.00 98. D(H 18,C 12,N 6,C 4) 45.30 -0.000032 0.42 45.72 99. D(H 9,C 12,N 6,C 7) -16.79 -0.000042 0.66 -16.13 100. D(H 9,C 12,N 6,C 4) 165.98 -0.000021 0.61 166.60 101. D(H 17,C 13,N 0,C 1) 161.34 -0.000109 9.22 170.56 102. D(H 16,C 13,N 0,C 3) 100.53 -0.000164 10.78 111.32 103. D(H 16,C 13,N 0,C 1) -79.54 -0.000259 9.77 -69.76 104. D(H 15,C 13,N 0,C 3) -140.36 -0.000198 10.64 -129.72 105. D(H 15,C 13,N 0,C 1) 39.56 -0.000293 9.64 49.20 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.015 %) Internal coordinates : 0.000 s ( 1.042 %) B/P matrices and projection : 0.001 s (33.289 %) Hessian update/contruction : 0.000 s (10.419 %) Making the step : 0.001 s (27.972 %) Converting the step to Cartesian: 0.000 s ( 4.221 %) Storing new data : 0.000 s ( 1.363 %) Checking convergence : 0.000 s ( 1.603 %) Final printing : 0.001 s (19.076 %) Total time : 0.004 s Time for energy+gradient : 28.363 s Time for complete geometry iter : 28.396 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538332 0.667348 -0.119925 C 1.707359 -0.729218 -0.256456 N 0.539659 -1.488570 -0.211592 C 0.309122 1.375398 0.041124 C -0.807649 0.468853 0.107767 C -0.693114 -0.912773 -0.034970 N -2.166378 0.700925 0.251979 C -2.760198 -0.529293 0.196570 N -1.898201 -1.534154 0.020910 H -3.890085 1.896466 0.305361 O 2.811371 -1.240366 -0.400241 O 0.258089 2.606121 0.107598 C -2.800097 1.990531 0.470261 C 2.768184 1.449338 -0.178248 H -3.848038 -0.643037 0.298052 H 3.365595 1.147541 -1.058619 H 3.385141 1.274330 0.727297 H 2.475824 2.512550 -0.232251 H -2.375039 2.736728 -0.222194 H -2.613266 2.352499 1.501037 H 0.647917 -2.495601 -0.339670 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907026 1.261106 -0.226626 1 C 6.0000 0 12.011 3.226442 -1.378022 -0.484631 2 N 7.0000 0 14.007 1.019808 -2.812989 -0.399852 3 C 6.0000 0 12.011 0.584156 2.599125 0.077714 4 C 6.0000 0 12.011 -1.526236 0.886003 0.203650 5 C 6.0000 0 12.011 -1.309795 -1.724892 -0.066083 6 N 7.0000 0 14.007 -4.093862 1.324556 0.476171 7 C 6.0000 0 12.011 -5.216019 -1.000219 0.371464 8 N 7.0000 0 14.007 -3.587080 -2.899132 0.039514 9 H 1.0000 0 1.008 -7.351195 3.583801 0.577049 10 O 8.0000 0 15.999 5.312721 -2.343952 -0.756345 11 O 8.0000 0 15.999 0.487717 4.924855 0.203330 12 C 6.0000 0 12.011 -5.291416 3.761559 0.888665 13 C 6.0000 0 12.011 5.231110 2.738851 -0.336839 14 H 1.0000 0 1.008 -7.271737 -1.215163 0.563237 15 H 1.0000 0 1.008 6.360053 2.168539 -2.000500 16 H 1.0000 0 1.008 6.396989 2.408135 1.374391 17 H 1.0000 0 1.008 4.678629 4.748031 -0.438891 18 H 1.0000 0 1.008 -4.488173 5.171667 -0.419887 19 H 1.0000 0 1.008 -4.938357 4.445579 2.836548 20 H 1.0000 0 1.008 1.224385 -4.716003 -0.641883 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413367575651 0.00000000 0.00000000 N 2 1 0 1.393610899166 115.79091530 0.00000000 C 1 2 3 1.427665112732 127.15106650 359.18626060 C 4 1 2 1.439945890676 111.14580001 2.40587218 C 3 2 1 1.372030254164 121.89246554 359.49458408 N 5 4 1 1.385929023550 131.27996940 180.30072619 C 7 5 4 1.367160903488 105.71947898 177.59873839 N 8 7 5 1.335530654870 113.70513028 359.63310893 H 7 5 4 2.098411795247 154.60347405 10.96416771 O 2 1 3 1.225066276659 122.09965494 180.25864102 O 4 1 2 1.233573177489 122.44581877 182.51372577 C 10 7 5 1.106397013830 40.79773602 334.16841955 C 1 2 3 1.458576377003 115.15431325 180.41052066 H 8 7 5 1.098467250031 121.30369492 179.23314957 H 14 1 2 1.105908980880 109.93856730 49.19100301 H 14 1 2 1.109627623516 110.58676344 290.22677435 H 14 1 2 1.103997738710 107.15687020 170.55646273 H 13 10 7 1.103167840354 110.09311375 120.66702315 H 13 10 7 1.108343046007 109.41730785 238.39643826 H 3 2 1 1.020899491234 116.39704654 178.07822545 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.670877644544 0.00000000 0.00000000 N 2 1 0 2.633542936671 115.79091530 0.00000000 C 1 2 3 2.697896074017 127.15106650 359.18626060 C 4 1 2 2.721103381042 111.14580001 2.40587218 C 3 2 1 2.592761427824 121.89246554 359.49458408 N 5 4 1 2.619026295563 131.27996940 180.30072619 C 7 5 4 2.583559688597 105.71947898 177.59873839 N 8 7 5 2.523787181160 113.70513028 359.63310893 H 7 5 4 3.965423609206 154.60347405 10.96416771 O 2 1 3 2.315039758787 122.09965494 180.25864102 O 4 1 2 2.331115471606 122.44581877 182.51372577 C 10 7 5 2.090787351528 40.79773602 334.16841955 C 1 2 3 2.756309897943 115.15431325 180.41052066 H 8 7 5 2.075802269641 121.30369492 179.23314957 H 14 1 2 2.089865102907 109.93856730 49.19100301 H 14 1 2 2.096892319079 110.58676344 290.22677435 H 14 1 2 2.086253378630 107.15687020 170.55646273 H 13 10 7 2.084685098019 110.09311375 120.66702315 H 13 10 7 2.094464819390 109.41730785 238.39643826 H 3 2 1 1.929220448691 116.39704654 178.07822545 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4575 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11764 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 531 shell pairs la=2 lb=0: 596 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.63 MB left = 4086.37 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.763421187077 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.312e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103842 Total number of batches ... 1634 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8826890414625268 0.00e+00 3.13e-04 1.21e-02 3.86e-02 0.700 2.0 2 -639.8845341423352693 -1.85e-03 2.94e-04 1.11e-02 2.99e-02 0.700 1.6 ***Turning on AO-DIIS*** 3 -639.8859513940294619 -1.42e-03 2.30e-04 8.42e-03 2.17e-02 0.700 1.6 4 -639.8869551508032600 -1.00e-03 5.68e-04 2.02e-02 1.54e-02 0.000 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8893045686070309 -2.35e-03 2.79e-05 1.03e-03 6.89e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -639.8893040800137442 4.89e-07 6.58e-05 2.97e-03 3.72e-04 2.0 7 -639.8892826383560077 2.14e-05 5.15e-05 2.23e-03 1.25e-03 1.3 8 -639.8893065762592869 -2.39e-05 1.27e-05 5.04e-04 5.07e-05 1.4 9 -639.8893060066536691 5.70e-07 9.52e-06 3.89e-04 1.47e-04 1.5 10 -639.8893066550310778 -6.48e-07 2.66e-06 9.15e-05 1.62e-05 1.5 11 -639.8893066356902182 1.93e-08 1.80e-06 6.42e-05 2.91e-05 1.5 12 -639.8893066599200665 -2.42e-08 8.85e-07 2.53e-05 4.41e-06 1.5 13 -639.8893066595189794 4.01e-10 6.38e-07 1.75e-05 1.00e-05 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88930665818316 Eh -17412.27326 eV Components: Nuclear Repulsion : 806.76342118707748 Eh 21953.14877 eV Electronic Energy : -1446.65272784526064 Eh -39365.42202 eV One Electron Energy: -2471.49037825208779 Eh -67252.67225 eV Two Electron Energy: 1024.83765040682715 Eh 27887.25023 eV Virial components: Potential Energy : -1273.74384954118432 Eh -34660.33224 eV Kinetic Energy : 633.85454288300105 Eh 17248.05899 eV Virial Ratio : 2.00952073917106 DFT components: N(Alpha) : 47.000043064317 electrons N(Beta) : 47.000043064317 electrons N(Total) : 94.000086128633 electrons E(X) : -81.789981693882 Eh E(C) : -3.209585590322 Eh E(XC) : -84.999567284204 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0109e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7542e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.3840e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.8859e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0022e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9972e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 21 sec Finished LeanSCF after 21.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025398749 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914705407366 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 9.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335600 0.000125276 -0.000021108 2 C : 0.000338029 -0.000236556 -0.000052939 3 N : 0.000145216 -0.000394226 -0.000043981 4 C : 0.000168863 0.000348190 0.000003224 5 C : -0.000359662 -0.000114254 0.000024582 6 C : -0.000580032 -0.000169705 0.000041729 7 N : -0.000338730 -0.000023919 0.000032627 8 C : 0.000113215 -0.000159870 -0.000024517 9 N : -0.000294901 -0.000387335 -0.000006676 10 H : -0.000078615 0.000074804 0.000009543 11 O : 0.000347773 -0.000272645 -0.000057718 12 O : 0.000130494 0.000521974 0.000006839 13 C : -0.000401678 0.000365460 0.000085283 14 C : 0.000422033 0.000255838 -0.000018449 15 H : -0.000087027 -0.000060363 0.000001999 16 H : 0.000095282 0.000036249 -0.000028493 17 H : 0.000104006 0.000045546 0.000026986 18 H : 0.000066741 0.000072788 -0.000004213 19 H : -0.000086065 0.000098511 -0.000003606 20 H : -0.000092253 0.000089586 0.000057565 21 H : 0.000051711 -0.000215349 -0.000028677 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 ... 0.0016465522 RMS gradient ... 0.0002074461 MAX gradient ... 0.0005800324 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000914588 0.000006760 0.000659193 2 C : -0.003095295 0.002033025 -0.000936978 3 N : -0.000361967 -0.000819745 0.000701342 4 C : 0.000101176 -0.002325197 -0.000233460 5 C : -0.000755345 -0.000457374 0.000761747 6 C : -0.000115907 0.000754582 -0.000268979 7 N : 0.001743235 0.000214400 -0.000046739 8 C : 0.001053236 -0.000528647 -0.000567369 9 N : 0.000717465 0.000693274 0.000128648 10 H : -0.000602816 0.000569104 -0.000067750 11 O : 0.001348553 -0.000926538 0.000355447 12 O : -0.000625067 0.001630269 -0.000254599 13 C : 0.000194306 -0.000008154 -0.000815563 14 C : -0.000430864 -0.000654205 -0.000963712 15 H : -0.000060151 0.000040111 0.000290892 16 H : -0.000027594 -0.000447588 0.000156093 17 H : 0.000172474 0.000135258 0.000566207 18 H : -0.000332644 -0.000007583 0.000223714 19 H : -0.000510218 -0.000704961 0.001311067 20 H : 0.000212362 0.000403722 -0.000444712 21 H : 0.000460474 0.000399487 -0.000554489 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002098001 0.0002305908 -0.0003920713 Norm of the Cartesian gradient ... 0.0066116359 RMS gradient ... 0.0008329878 MAX gradient ... 0.0030952949 ------- TIMINGS ------- Total SCF gradient time .... 12.289 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.371 sec ( 3.0%) RI-J Coulomb gradient .... 2.458 sec ( 20.0%) XC gradient .... 9.431 sec ( 76.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914705407 Eh Current gradient norm .... 0.006611636 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996420494 Lowest eigenvalues of augmented Hessian: -0.000078090 0.000963547 0.009212650 0.017182690 0.018845708 Length of the computed step .... 0.084838877 The final length of the internal step .... 0.084838877 Converting the step to Cartesian space: Initial RMS(Int)= 0.0082794266 Transforming coordinates: Iter 0: RMS(Cart)= 0.0159128857 RMS(Int)= 0.6117186382 done Storing new coordinates .... done The predicted energy change is .... -0.000039326 Previously predicted energy change .... -0.000123676 Actually observed energy change .... -0.000104654 Ratio of predicted to observed change .... 0.846191519 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001046536 0.0000050000 NO RMS gradient 0.0005001906 0.0001000000 NO MAX gradient 0.0016393377 0.0003000000 NO RMS step 0.0082794266 0.0020000000 NO MAX step 0.0371324961 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.17 Max(Dihed) 2.13 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4134 -0.001108 0.0003 1.4137 2. B(N 2,C 1) 1.3936 -0.001050 0.0003 1.3939 3. B(C 3,N 0) 1.4277 -0.000264 -0.0000 1.4276 4. B(C 4,C 3) 1.4399 -0.000879 0.0004 1.4404 5. B(C 5,C 4) 1.3937 -0.000599 0.0003 1.3940 6. B(C 5,N 2) 1.3720 -0.000869 0.0003 1.3723 7. B(N 6,C 4) 1.3859 -0.001335 0.0006 1.3865 8. B(C 7,N 6) 1.3672 -0.000067 -0.0001 1.3671 9. B(N 8,C 7) 1.3355 -0.000718 0.0002 1.3357 10. B(N 8,C 5) 1.3570 -0.001327 0.0005 1.3575 11. B(O 10,C 1) 1.2251 0.001561 -0.0004 1.2247 12. B(O 11,C 3) 1.2336 0.001639 -0.0003 1.2332 13. B(C 12,H 9) 1.1064 0.000558 -0.0002 1.1062 14. B(C 12,N 6) 1.4534 0.000527 -0.0001 1.4533 15. B(C 13,N 0) 1.4586 -0.001039 0.0005 1.4591 16. B(H 14,C 7) 1.0985 0.000081 -0.0000 1.0984 17. B(H 15,C 13) 1.1059 -0.000022 0.0003 1.1062 18. B(H 16,C 13) 1.1096 0.000540 -0.0006 1.1091 19. B(H 17,C 13) 1.1040 0.000073 0.0000 1.1040 20. B(H 18,C 12) 1.1032 -0.001500 0.0011 1.1043 21. B(H 19,C 12) 1.1083 -0.000247 0.0001 1.1085 22. B(H 20,N 2) 1.0209 -0.000276 0.0001 1.0210 23. A(C 1,N 0,C 3) 127.15 -0.000323 0.00 127.15 24. A(C 3,N 0,C 13) 117.68 0.000658 -0.03 117.65 25. A(C 1,N 0,C 13) 115.15 -0.000338 -0.05 115.11 26. A(N 0,C 1,N 2) 115.79 0.000734 -0.11 115.68 27. A(N 0,C 1,O 10) 122.10 -0.000080 -0.02 122.08 28. A(N 2,C 1,O 10) 122.11 -0.000656 0.07 122.18 29. A(C 1,N 2,C 5) 121.89 -0.000601 0.06 121.95 30. A(C 5,N 2,H 20) 121.69 0.000835 -0.05 121.65 31. A(C 1,N 2,H 20) 116.40 -0.000237 -0.02 116.38 32. A(C 4,C 3,O 11) 126.41 -0.000529 0.03 126.44 33. A(N 0,C 3,C 4) 111.15 -0.000162 -0.04 111.11 34. A(N 0,C 3,O 11) 122.45 0.000690 -0.00 122.44 35. A(C 3,C 4,N 6) 131.28 -0.000324 0.01 131.29 36. A(C 3,C 4,C 5) 123.75 0.000021 0.00 123.76 37. A(C 5,C 4,N 6) 104.91 0.000296 -0.02 104.88 38. A(N 2,C 5,C 4) 120.20 0.000318 -0.04 120.16 39. A(C 4,C 5,N 8) 112.13 0.000167 0.00 112.14 40. A(N 2,C 5,N 8) 127.67 -0.000484 0.04 127.70 41. A(C 7,N 6,C 12) 127.96 0.000084 0.01 127.97 42. A(C 4,N 6,C 12) 126.28 0.000404 -0.02 126.25 43. A(C 4,N 6,C 7) 105.72 -0.000485 0.01 105.73 44. A(N 6,C 7,N 8) 113.71 0.000254 0.01 113.72 45. A(N 8,C 7,H 14) 124.99 -0.000055 -0.00 124.99 46. A(N 6,C 7,H 14) 121.30 -0.000200 -0.01 121.30 47. A(C 5,N 8,C 7) 103.54 -0.000232 -0.01 103.53 48. A(N 6,C 12,H 18) 109.75 0.000090 0.03 109.78 49. A(N 6,C 12,H 9) 109.37 0.000979 -0.13 109.25 50. A(H 18,C 12,H 19) 107.33 -0.000744 0.12 107.45 51. A(H 9,C 12,H 19) 109.42 -0.000161 -0.02 109.40 52. A(N 6,C 12,H 19) 110.85 0.000184 -0.02 110.84 53. A(H 9,C 12,H 18) 110.09 -0.000388 0.04 110.13 54. A(H 16,C 13,H 17) 109.82 -0.000033 0.17 109.99 55. A(H 15,C 13,H 17) 111.53 0.000543 -0.14 111.39 56. A(N 0,C 13,H 17) 107.16 -0.000430 -0.04 107.12 57. A(H 15,C 13,H 16) 107.83 0.000119 -0.06 107.77 58. A(N 0,C 13,H 16) 110.59 0.000057 -0.04 110.54 59. A(N 0,C 13,H 15) 109.94 -0.000253 0.11 110.05 60. D(O 10,C 1,N 0,C 3) 179.44 0.000112 -0.47 178.98 61. D(N 2,C 1,N 0,C 3) -0.81 -0.000167 0.34 -0.47 62. D(O 10,C 1,N 0,C 13) 0.67 0.000262 -0.64 0.03 63. D(N 2,C 1,N 0,C 13) -179.59 -0.000017 0.17 -179.42 64. D(H 20,N 2,C 1,N 0) 178.08 -0.000135 -0.16 177.92 65. D(H 20,N 2,C 1,O 10) -2.18 -0.000413 0.65 -1.53 66. D(C 5,N 2,C 1,O 10) 179.24 -0.000294 0.87 180.11 67. D(C 5,N 2,C 1,N 0) -0.51 -0.000017 0.06 -0.44 68. D(O 11,C 3,N 0,C 13) 1.26 0.000124 -0.09 1.17 69. D(O 11,C 3,N 0,C 1) -177.49 0.000288 -0.25 -177.73 70. D(C 4,C 3,N 0,C 1) 2.41 0.000289 -0.52 1.89 71. D(C 4,C 3,N 0,C 13) -178.85 0.000125 -0.36 -179.21 72. D(N 6,C 4,C 3,N 0) -179.70 -0.000094 0.42 -179.28 73. D(C 5,C 4,C 3,O 11) 176.93 -0.000253 0.05 176.98 74. D(C 5,C 4,C 3,N 0) -2.95 -0.000256 0.35 -2.61 75. D(N 6,C 4,C 3,O 11) 0.19 -0.000091 0.12 0.31 76. D(N 8,C 5,C 4,N 6) -0.33 -0.000050 0.01 -0.32 77. D(N 2,C 5,C 4,N 6) 179.48 -0.000026 -0.01 179.48 78. D(N 2,C 5,C 4,C 3) 2.01 0.000116 0.05 2.06 79. D(N 8,C 5,N 2,H 20) 1.19 0.000212 -0.04 1.15 80. D(N 8,C 5,N 2,C 1) 179.70 0.000071 -0.28 179.42 81. D(N 8,C 5,C 4,C 3) -177.80 0.000092 0.06 -177.73 82. D(C 4,C 5,N 2,H 20) -178.59 0.000182 -0.02 -178.61 83. D(C 4,C 5,N 2,C 1) -0.08 0.000041 -0.26 -0.34 84. D(C 12,N 6,C 4,C 5) 178.17 0.000088 0.02 178.19 85. D(C 12,N 6,C 4,C 3) -4.63 -0.000054 -0.04 -4.67 86. D(C 7,N 6,C 4,C 5) 0.40 0.000024 0.11 0.51 87. D(C 7,N 6,C 4,C 3) 177.60 -0.000118 0.06 177.66 88. D(H 14,C 7,N 6,C 4) 179.23 -0.000141 0.10 179.33 89. D(N 8,C 7,N 6,C 12) -178.09 -0.000070 -0.11 -178.20 90. D(N 8,C 7,N 6,C 4) -0.37 0.000005 -0.20 -0.57 91. D(H 14,C 7,N 6,C 12) 1.51 -0.000216 0.19 1.70 92. D(C 5,N 8,C 7,H 14) -179.42 0.000120 -0.08 -179.50 93. D(C 5,N 8,C 7,N 6) 0.16 -0.000033 0.20 0.37 94. D(C 7,N 8,C 5,C 4) 0.11 0.000049 -0.13 -0.02 95. D(C 7,N 8,C 5,N 2) -179.68 0.000021 -0.12 -179.80 96. D(H 19,C 12,N 6,C 4) -72.67 0.000497 0.01 -72.65 97. D(H 18,C 12,N 6,C 7) -137.00 -0.000182 0.06 -136.94 98. D(H 18,C 12,N 6,C 4) 45.72 -0.000251 0.17 45.89 99. D(H 9,C 12,N 6,C 7) -16.13 0.000011 0.05 -16.08 100. D(H 9,C 12,N 6,C 4) 166.60 -0.000058 0.15 166.75 101. D(H 17,C 13,N 0,C 1) 170.56 -0.000026 1.97 172.53 102. D(H 16,C 13,N 0,C 3) 111.33 -0.000149 1.95 113.28 103. D(H 16,C 13,N 0,C 1) -69.77 -0.000295 2.13 -67.65 104. D(H 15,C 13,N 0,C 3) -129.71 -0.000126 1.92 -127.79 105. D(H 15,C 13,N 0,C 1) 49.19 -0.000272 2.10 51.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.242 %) Internal coordinates : 0.000 s ( 1.407 %) B/P matrices and projection : 0.001 s (34.189 %) Hessian update/contruction : 0.000 s (11.313 %) Making the step : 0.001 s (27.566 %) Converting the step to Cartesian: 0.000 s ( 3.146 %) Storing new data : 0.000 s ( 1.187 %) Checking convergence : 0.000 s ( 1.435 %) Final printing : 0.001 s (18.515 %) Total time : 0.004 s Time for energy+gradient : 35.400 s Time for complete geometry iter : 35.430 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538763 0.666979 -0.117041 C 1.708975 -0.730242 -0.248885 N 0.540579 -1.489024 -0.202378 C 0.310127 1.375288 0.047602 C -0.807398 0.468768 0.111448 C -0.693071 -0.913240 -0.030326 N -2.167200 0.701201 0.250465 C -2.761022 -0.528973 0.195834 N -1.899107 -1.534244 0.021055 H -3.890285 1.894543 0.298734 O 2.811876 -1.239489 -0.404454 O 0.259747 2.605714 0.114070 C -2.801013 1.991249 0.465429 C 2.768609 1.449503 -0.180893 H -3.849340 -0.642026 0.292415 H 3.348094 1.172565 -1.081546 H 3.404114 1.248678 0.705586 H 2.475821 2.513786 -0.201968 H -2.375045 2.737147 -0.228573 H -2.617253 2.353780 1.496679 H 0.648554 -2.496349 -0.329461 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.907841 1.260408 -0.221175 1 C 6.0000 0 12.011 3.229495 -1.379958 -0.470324 2 N 7.0000 0 14.007 1.021547 -2.813847 -0.382440 3 C 6.0000 0 12.011 0.586056 2.598918 0.089954 4 C 6.0000 0 12.011 -1.525762 0.885844 0.210605 5 C 6.0000 0 12.011 -1.309715 -1.725773 -0.057308 6 N 7.0000 0 14.007 -4.095415 1.325078 0.473311 7 C 6.0000 0 12.011 -5.217575 -0.999614 0.370073 8 N 7.0000 0 14.007 -3.588793 -2.899301 0.039788 9 H 1.0000 0 1.008 -7.351574 3.580167 0.564525 10 O 8.0000 0 15.999 5.313676 -2.342296 -0.764307 11 O 8.0000 0 15.999 0.490851 4.924087 0.215561 12 C 6.0000 0 12.011 -5.293148 3.762915 0.879532 13 C 6.0000 0 12.011 5.231912 2.739164 -0.341838 14 H 1.0000 0 1.008 -7.274199 -1.213252 0.552584 15 H 1.0000 0 1.008 6.326982 2.215827 -2.043826 16 H 1.0000 0 1.008 6.432844 2.359660 1.333365 17 H 1.0000 0 1.008 4.678623 4.750368 -0.381663 18 H 1.0000 0 1.008 -4.488184 5.172457 -0.431941 19 H 1.0000 0 1.008 -4.945891 4.447999 2.828313 20 H 1.0000 0 1.008 1.225589 -4.717415 -0.622591 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413712826891 0.00000000 0.00000000 N 2 1 0 1.393936790427 115.71933871 0.00000000 C 1 2 3 1.427709589434 127.20692496 359.53993629 C 4 1 2 1.440388199382 111.13376161 1.87405688 C 3 2 1 1.372232673229 121.95998934 359.57362759 N 5 4 1 1.386510998586 131.28800435 180.69110558 C 7 5 4 1.367090442546 105.73242044 177.65296667 N 8 7 5 1.335669821339 113.71489656 359.42548168 H 7 5 4 2.096524428444 154.65852307 10.80633455 O 2 1 3 1.224714443600 122.08859519 179.45123329 O 4 1 2 1.233249733251 122.43553062 182.24782334 C 10 7 5 1.106188524109 40.88038977 334.41163801 C 1 2 3 1.459088613237 115.11830079 180.58353025 H 8 7 5 1.098428937991 121.29678651 179.32011111 H 14 1 2 1.106198170667 110.05448336 51.28211287 H 14 1 2 1.109073467285 110.54163858 292.34605421 H 14 1 2 1.104023593382 107.11595230 172.52536698 H 13 10 7 1.104287537812 110.13219961 120.64319553 H 13 10 7 1.108455252407 109.39234573 238.52075031 H 3 2 1 1.021034970614 116.37489930 177.92306819 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671530074835 0.00000000 0.00000000 N 2 1 0 2.634158781904 115.71933871 0.00000000 C 1 2 3 2.697980122804 127.20692496 359.53993629 C 4 1 2 2.721939223364 111.13376161 1.87405688 C 3 2 1 2.593143944421 121.95998934 359.57362759 N 5 4 1 2.620126068997 131.28800435 180.69110558 C 7 5 4 2.583426536713 105.73242044 177.65296667 N 8 7 5 2.524050167675 113.71489656 359.42548168 H 7 5 4 3.961857002835 154.65852307 10.80633455 O 2 1 3 2.314374890662 122.08859519 179.45123329 O 4 1 2 2.330504250575 122.43553062 182.24782334 C 10 7 5 2.090393363052 40.88038977 334.41163801 C 1 2 3 2.757277884141 115.11830079 180.58353025 H 8 7 5 2.075729870378 121.29678651 179.32011111 H 14 1 2 2.090411592405 110.05448336 51.28211287 H 14 1 2 2.095845115567 110.54163858 292.34605421 H 14 1 2 2.086302236879 107.11595230 172.52536698 H 13 10 7 2.086801019566 110.13219961 120.64319553 H 13 10 7 2.094676858755 109.39234573 238.52075031 H 3 2 1 1.929476467617 116.37489930 177.92306819 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4574 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11762 la=0 lb=0: 1339 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 596 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.63 MB left = 4086.37 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.651323848687 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.326e-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 ... 103835 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.0 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8890400066096618 0.00e+00 6.14e-05 2.50e-03 7.60e-03 0.700 1.7 2 -639.8891312695781153 -9.13e-05 5.78e-05 2.29e-03 5.88e-03 0.700 1.3 ***Turning on AO-DIIS*** 3 -639.8892011502053947 -6.99e-05 4.51e-05 1.74e-03 4.27e-03 0.700 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -639.8892506010309944 -4.95e-05 1.11e-04 4.18e-03 3.03e-03 1.3 *** Restarting incremental Fock matrix formation *** 5 -639.8893662680910666 -1.16e-04 1.07e-05 3.25e-04 3.41e-05 1.7 6 -639.8893659410538248 3.27e-07 7.65e-06 2.78e-04 1.28e-04 1.5 7 -639.8893663572486048 -4.16e-07 2.35e-06 4.40e-05 1.14e-05 1.5 8 -639.8893663517252435 5.52e-09 1.34e-06 3.71e-05 2.58e-05 1.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88936636068468 Eh -17412.27488 eV Components: Nuclear Repulsion : 806.65132384868696 Eh 21950.09844 eV Electronic Energy : -1446.54069020937163 Eh -39362.37332 eV One Electron Energy: -2471.26913126830823 Eh -67246.65182 eV Two Electron Energy: 1024.72844105893660 Eh 27884.27849 eV Virial components: Potential Energy : -1273.73840812515709 Eh -34660.18417 eV Kinetic Energy : 633.84904176447242 Eh 17247.90929 eV Virial Ratio : 2.00952959490070 DFT components: N(Alpha) : 47.000042607723 electrons N(Beta) : 47.000042607723 electrons N(Total) : 94.000085215446 electrons E(X) : -81.788606749208 Eh E(C) : -3.209466648158 Eh E(XC) : -84.998073397367 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.5234e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7117e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3398e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0339e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5773e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.3638e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025394802 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914761162200 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) XC gradient ... done ( 9.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335549 0.000125153 -0.000020893 2 C : 0.000338633 -0.000236673 -0.000051560 3 N : 0.000145542 -0.000394398 -0.000042016 4 C : 0.000169201 0.000348347 0.000005209 5 C : -0.000356219 -0.000112043 0.000024759 6 C : -0.000573066 -0.000172437 0.000040475 7 N : -0.000339898 -0.000022634 0.000032047 8 C : 0.000103758 -0.000160306 -0.000023071 9 N : -0.000295091 -0.000387705 -0.000007224 10 H : -0.000078594 0.000074808 0.000009215 11 O : 0.000347516 -0.000272437 -0.000058510 12 O : 0.000131154 0.000521816 0.000008863 13 C : -0.000401839 0.000365727 0.000083562 14 C : 0.000421716 0.000255843 -0.000019760 15 H : -0.000087276 -0.000060341 0.000001798 16 H : 0.000095560 0.000037520 -0.000029895 17 H : 0.000103723 0.000044306 0.000025697 18 H : 0.000066580 0.000072696 -0.000003713 19 H : -0.000086280 0.000098387 -0.000003885 20 H : -0.000092351 0.000089646 0.000057050 21 H : 0.000051680 -0.000215276 -0.000028148 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 ... 0.0016432305 RMS gradient ... 0.0002070276 MAX gradient ... 0.0005730663 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000400246 0.000009171 -0.000066055 2 C : -0.002126948 0.001266288 0.001005264 3 N : -0.000478515 -0.000377640 0.000335325 4 C : 0.000265005 -0.001736211 0.000168856 5 C : -0.000439395 -0.000339265 0.000739129 6 C : -0.000078085 0.000488829 -0.000343169 7 N : 0.001050139 0.000201955 -0.000340030 8 C : 0.000896865 -0.000508109 0.000043835 9 N : 0.000341381 0.000483324 -0.000288701 10 H : -0.000426834 0.000362713 -0.000018152 11 O : 0.001058600 -0.000638436 -0.000519078 12 O : -0.000463836 0.001230189 -0.000369583 13 C : 0.000046350 -0.000166501 -0.000559236 14 C : -0.000216099 -0.000474890 -0.000813158 15 H : -0.000037241 0.000061894 0.000248089 16 H : 0.000040225 -0.000371345 0.000172602 17 H : 0.000122530 0.000112975 0.000377361 18 H : -0.000328684 0.000036425 0.000223759 19 H : -0.000246505 -0.000233804 0.000780782 20 H : 0.000154690 0.000288438 -0.000296965 21 H : 0.000466110 0.000304002 -0.000480877 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002144773 0.0002235180 -0.0003784731 Norm of the Cartesian gradient ... 0.0047068161 RMS gradient ... 0.0005930031 MAX gradient ... 0.0021269475 ------- TIMINGS ------- Total SCF gradient time .... 12.199 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.445 sec ( 3.6%) RI-J Coulomb gradient .... 2.219 sec ( 18.2%) XC gradient .... 9.499 sec ( 77.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914761162 Eh Current gradient norm .... 0.004706816 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 .... 0.987550336 Lowest eigenvalues of augmented Hessian: -0.000132242 0.000871615 0.008427191 0.012750921 0.017336265 Length of the computed step .... 0.159286379 The final length of the internal step .... 0.159286379 Converting the step to Cartesian space: Initial RMS(Int)= 0.0155447589 Transforming coordinates: Iter 0: RMS(Cart)= 0.0299603147 RMS(Int)= 0.6129507327 Iter 5: RMS(Cart)= 0.0000000150 RMS(Int)= 0.0000000112 done Storing new coordinates .... done The predicted energy change is .... -0.000067798 Previously predicted energy change .... -0.000039326 Actually observed energy change .... -0.000055755 Ratio of predicted to observed change .... 1.417767280 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000557548 0.0000050000 NO RMS gradient 0.0003618850 0.0001000000 NO MAX gradient 0.0012851895 0.0003000000 NO RMS step 0.0155447589 0.0020000000 NO MAX step 0.0715826241 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.38 Max(Dihed) 4.10 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4137 -0.000848 0.0014 1.4151 2. B(N 2,C 1) 1.3939 -0.000767 0.0010 1.3949 3. B(C 3,N 0) 1.4277 -0.000302 0.0003 1.4280 4. B(C 4,C 3) 1.4404 -0.000583 0.0011 1.4414 5. B(C 5,C 4) 1.3940 -0.000391 0.0005 1.3945 6. B(C 5,N 2) 1.3722 -0.000634 0.0006 1.3729 7. B(N 6,C 4) 1.3865 -0.000875 0.0014 1.3879 8. B(C 7,N 6) 1.3671 -0.000015 -0.0002 1.3669 9. B(N 8,C 7) 1.3357 -0.000541 0.0005 1.3361 10. B(N 8,C 5) 1.3575 -0.000856 0.0012 1.3587 11. B(O 10,C 1) 1.2247 0.001285 -0.0011 1.2236 12. B(O 11,C 3) 1.2332 0.001227 -0.0010 1.2323 13. B(C 12,H 9) 1.1062 0.000393 -0.0005 1.1056 14. B(C 12,N 6) 1.4533 0.000406 -0.0004 1.4529 15. B(C 13,N 0) 1.4591 -0.000690 0.0012 1.4603 16. B(H 14,C 7) 1.0984 0.000051 -0.0001 1.0984 17. B(H 15,C 13) 1.1062 -0.000032 0.0006 1.1068 18. B(H 16,C 13) 1.1091 0.000354 -0.0013 1.1078 19. B(H 17,C 13) 1.1040 0.000121 -0.0001 1.1040 20. B(H 18,C 12) 1.1043 -0.000747 0.0015 1.1057 21. B(H 19,C 12) 1.1085 -0.000158 0.0003 1.1087 22. B(H 20,N 2) 1.0210 -0.000191 0.0004 1.0214 23. A(C 1,N 0,C 3) 127.21 -0.000178 0.16 127.37 24. A(C 3,N 0,C 13) 117.67 0.000395 -0.12 117.55 25. A(C 1,N 0,C 13) 115.12 -0.000219 -0.05 115.07 26. A(N 0,C 1,N 2) 115.72 0.000461 -0.11 115.61 27. A(N 0,C 1,O 10) 122.09 -0.000066 0.03 122.12 28. A(N 2,C 1,O 10) 122.19 -0.000399 0.20 122.39 29. A(C 1,N 2,C 5) 121.96 -0.000330 0.17 122.13 30. A(C 5,N 2,H 20) 121.64 0.000684 -0.22 121.43 31. A(C 1,N 2,H 20) 116.37 -0.000358 0.03 116.40 32. A(C 4,C 3,O 11) 126.43 -0.000381 0.09 126.52 33. A(N 0,C 3,C 4) 111.13 -0.000104 0.00 111.14 34. A(N 0,C 3,O 11) 122.44 0.000484 -0.07 122.36 35. A(C 3,C 4,N 6) 131.29 -0.000211 0.03 131.31 36. A(C 3,C 4,C 5) 123.77 0.000008 0.02 123.79 37. A(C 5,C 4,N 6) 104.88 0.000194 -0.05 104.83 38. A(N 2,C 5,C 4) 120.16 0.000136 -0.06 120.11 39. A(C 4,C 5,N 8) 112.14 0.000140 0.00 112.14 40. A(N 2,C 5,N 8) 127.70 -0.000277 0.06 127.76 41. A(C 7,N 6,C 12) 127.97 0.000081 -0.00 127.97 42. A(C 4,N 6,C 12) 126.25 0.000295 -0.05 126.20 43. A(C 4,N 6,C 7) 105.73 -0.000376 0.05 105.78 44. A(N 6,C 7,N 8) 113.71 0.000250 -0.00 113.71 45. A(N 8,C 7,H 14) 124.99 -0.000037 -0.02 124.97 46. A(N 6,C 7,H 14) 121.30 -0.000213 0.03 121.32 47. A(C 5,N 8,C 7) 103.53 -0.000211 0.00 103.53 48. A(N 6,C 12,H 18) 109.78 0.000183 0.05 109.83 49. A(N 6,C 12,H 9) 109.24 0.000627 -0.30 108.94 50. A(H 18,C 12,H 19) 107.45 -0.000552 0.30 107.74 51. A(H 9,C 12,H 19) 109.39 -0.000127 -0.06 109.33 52. A(N 6,C 12,H 19) 110.83 0.000103 -0.03 110.80 53. A(H 9,C 12,H 18) 110.13 -0.000258 0.05 110.18 54. A(H 16,C 13,H 17) 109.99 -0.000026 0.33 110.31 55. A(H 15,C 13,H 17) 111.39 0.000478 -0.38 111.01 56. A(N 0,C 13,H 17) 107.12 -0.000433 0.02 107.14 57. A(H 15,C 13,H 16) 107.77 0.000034 -0.08 107.70 58. A(N 0,C 13,H 16) 110.54 0.000056 -0.08 110.46 59. A(N 0,C 13,H 15) 110.05 -0.000106 0.19 110.24 60. D(O 10,C 1,N 0,C 3) 178.99 -0.000271 0.56 179.56 61. D(N 2,C 1,N 0,C 3) -0.46 0.000131 0.22 -0.24 62. D(O 10,C 1,N 0,C 13) 0.03 -0.000167 -0.12 -0.09 63. D(N 2,C 1,N 0,C 13) -179.42 0.000235 -0.47 -179.88 64. D(H 20,N 2,C 1,N 0) 177.92 -0.000351 0.71 178.63 65. D(H 20,N 2,C 1,O 10) -1.53 0.000050 0.37 -1.15 66. D(C 5,N 2,C 1,O 10) -179.88 0.000204 0.22 -179.66 67. D(C 5,N 2,C 1,N 0) -0.43 -0.000197 0.55 0.12 68. D(O 11,C 3,N 0,C 13) 1.18 0.000129 -0.65 0.53 69. D(O 11,C 3,N 0,C 1) -177.75 0.000242 -1.35 -179.10 70. D(C 4,C 3,N 0,C 1) 1.87 0.000054 -0.91 0.96 71. D(C 4,C 3,N 0,C 13) -179.19 -0.000059 -0.21 -179.41 72. D(N 6,C 4,C 3,N 0) -179.31 0.000047 0.33 -178.98 73. D(C 5,C 4,C 3,O 11) 176.98 -0.000383 1.38 178.36 74. D(C 5,C 4,C 3,N 0) -2.63 -0.000190 0.90 -1.73 75. D(N 6,C 4,C 3,O 11) 0.30 -0.000146 0.81 1.11 76. D(N 8,C 5,C 4,N 6) -0.32 -0.000035 0.13 -0.19 77. D(N 2,C 5,C 4,N 6) 179.47 -0.000054 0.15 179.61 78. D(N 2,C 5,C 4,C 3) 2.05 0.000140 -0.30 1.75 79. D(N 8,C 5,N 2,H 20) 1.15 0.000234 -0.61 0.54 80. D(N 8,C 5,N 2,C 1) 179.41 0.000053 -0.47 178.94 81. D(N 8,C 5,C 4,C 3) -177.74 0.000159 -0.31 -178.05 82. D(C 4,C 5,N 2,H 20) -178.60 0.000255 -0.63 -179.24 83. D(C 4,C 5,N 2,C 1) -0.34 0.000074 -0.49 -0.83 84. D(C 12,N 6,C 4,C 5) 178.19 0.000124 -0.15 178.04 85. D(C 12,N 6,C 4,C 3) -4.67 -0.000082 0.35 -4.32 86. D(C 7,N 6,C 4,C 5) 0.51 0.000136 0.01 0.52 87. D(C 7,N 6,C 4,C 3) 177.65 -0.000070 0.51 178.16 88. D(H 14,C 7,N 6,C 4) 179.32 -0.000146 0.37 179.69 89. D(N 8,C 7,N 6,C 12) -178.20 -0.000202 -0.01 -178.21 90. D(N 8,C 7,N 6,C 4) -0.57 -0.000208 -0.17 -0.75 91. D(H 14,C 7,N 6,C 12) 1.69 -0.000140 0.54 2.23 92. D(C 5,N 8,C 7,H 14) -179.52 0.000118 -0.33 -179.85 93. D(C 5,N 8,C 7,N 6) 0.37 0.000182 0.25 0.62 94. D(C 7,N 8,C 5,C 4) -0.02 -0.000086 -0.22 -0.24 95. D(C 7,N 8,C 5,N 2) -179.78 -0.000066 -0.24 -180.03 96. D(H 19,C 12,N 6,C 4) -72.65 0.000336 -0.04 -72.69 97. D(H 18,C 12,N 6,C 7) -136.94 -0.000189 0.14 -136.80 98. D(H 18,C 12,N 6,C 4) 45.89 -0.000167 0.34 46.23 99. D(H 9,C 12,N 6,C 7) -16.09 -0.000001 0.04 -16.04 100. D(H 9,C 12,N 6,C 4) 166.75 0.000022 0.24 166.99 101. D(H 17,C 13,N 0,C 1) 172.53 0.000023 3.73 176.26 102. D(H 16,C 13,N 0,C 3) 113.28 -0.000141 3.49 116.78 103. D(H 16,C 13,N 0,C 1) -67.65 -0.000240 4.10 -63.55 104. D(H 15,C 13,N 0,C 3) -127.78 -0.000131 3.46 -124.32 105. D(H 15,C 13,N 0,C 1) 51.28 -0.000230 4.07 55.35 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.807 %) Internal coordinates : 0.000 s ( 0.876 %) B/P matrices and projection : 0.001 s (29.958 %) Hessian update/contruction : 0.001 s (13.676 %) Making the step : 0.001 s (30.304 %) Converting the step to Cartesian: 0.000 s ( 4.313 %) Storing new data : 0.000 s ( 1.430 %) Checking convergence : 0.000 s ( 1.545 %) Final printing : 0.001 s (17.066 %) Total time : 0.004 s Time for energy+gradient : 27.218 s Time for complete geometry iter : 27.254 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.539089 0.666663 -0.121118 C 1.711601 -0.732079 -0.247435 N 0.541766 -1.489708 -0.190814 C 0.311657 1.375874 0.050964 C -0.807755 0.469555 0.108981 C -0.693514 -0.913727 -0.025852 N -2.169222 0.702024 0.245658 C -2.762990 -0.528226 0.197105 N -1.901008 -1.534523 0.024793 H -3.890961 1.889371 0.291752 O 2.814280 -1.240021 -0.400305 O 0.265757 2.604424 0.135297 C -2.802527 1.992541 0.456442 C 2.769529 1.450580 -0.184670 H -3.851850 -0.640643 0.287276 H 3.318809 1.225991 -1.118948 H 3.433669 1.198328 0.665334 H 2.479747 2.514972 -0.141907 H -2.379648 2.736663 -0.243654 H -2.620211 2.356940 1.487565 H 0.648310 -2.499381 -0.302672 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908456 1.259811 -0.228880 1 C 6.0000 0 12.011 3.234457 -1.383428 -0.467585 2 N 7.0000 0 14.007 1.023789 -2.815140 -0.360586 3 C 6.0000 0 12.011 0.588946 2.600025 0.096309 4 C 6.0000 0 12.011 -1.526436 0.887330 0.205945 5 C 6.0000 0 12.011 -1.310551 -1.726694 -0.048853 6 N 7.0000 0 14.007 -4.099236 1.326633 0.464226 7 C 6.0000 0 12.011 -5.221295 -0.998203 0.372475 8 N 7.0000 0 14.007 -3.592384 -2.899829 0.046852 9 H 1.0000 0 1.008 -7.352851 3.570394 0.551331 10 O 8.0000 0 15.999 5.318218 -2.343301 -0.756468 11 O 8.0000 0 15.999 0.502208 4.921647 0.255674 12 C 6.0000 0 12.011 -5.296008 3.765357 0.862550 13 C 6.0000 0 12.011 5.233651 2.741198 -0.348976 14 H 1.0000 0 1.008 -7.278942 -1.210640 0.542873 15 H 1.0000 0 1.008 6.271639 2.316788 -2.114506 16 H 1.0000 0 1.008 6.488695 2.264511 1.257299 17 H 1.0000 0 1.008 4.686043 4.752608 -0.268165 18 H 1.0000 0 1.008 -4.496883 5.171544 -0.460440 19 H 1.0000 0 1.008 -4.951482 4.453971 2.811090 20 H 1.0000 0 1.008 1.225129 -4.723145 -0.571967 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414989292045 0.00000000 0.00000000 N 2 1 0 1.394891720845 115.53347461 0.00000000 C 1 2 3 1.427999003214 127.33652332 359.75967041 C 4 1 2 1.441479403029 111.10554856 0.98039690 C 3 2 1 1.372910197722 122.11316538 0.11202397 N 5 4 1 1.387917309953 131.33224453 181.03151557 C 7 5 4 1.366906627499 105.77512087 178.17149650 N 8 7 5 1.336166282706 113.71447114 359.25592735 H 7 5 4 2.091961422393 154.76639326 10.99398206 O 2 1 3 1.223632145028 122.09761301 179.77762091 O 4 1 2 1.232296001268 122.37098986 180.90731797 C 10 7 5 1.105647445268 41.06460416 334.77857705 C 1 2 3 1.460324511061 115.08962599 180.12832200 H 8 7 5 1.098354948344 121.32117998 179.69116665 H 14 1 2 1.106807842320 110.24034452 55.34797532 H 14 1 2 1.107800205773 110.45742026 296.44559425 H 14 1 2 1.103962217203 107.14025307 176.25815075 H 13 10 7 1.105747907906 110.17990732 120.54361869 H 13 10 7 1.108710626005 109.33419379 238.77667167 H 3 2 1 1.021422076756 116.42157178 178.60430912 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.673942244397 0.00000000 0.00000000 N 2 1 0 2.635963338871 115.53347461 0.00000000 C 1 2 3 2.698527035587 127.33652332 359.75967041 C 4 1 2 2.724001299412 111.10554856 0.98039690 C 3 2 1 2.594424280161 122.11316538 0.11202397 N 5 4 1 2.622783612339 131.33224453 181.03151557 C 7 5 4 2.583079176614 105.77512087 178.17149650 N 8 7 5 2.524988343693 113.71447114 359.25592735 H 7 5 4 3.953234171050 154.76639326 10.99398206 O 2 1 3 2.312329642766 122.09761301 179.77762091 O 4 1 2 2.328701958323 122.37098986 180.90731797 C 10 7 5 2.089370872226 41.06460416 334.77857705 C 1 2 3 2.759613392559 115.08962599 180.12832200 H 8 7 5 2.075590050207 121.32117998 179.69116665 H 14 1 2 2.091563704862 110.24034452 55.34797532 H 14 1 2 2.093439000013 110.45742026 296.44559425 H 14 1 2 2.086186252711 107.14025307 176.25815075 H 13 10 7 2.089560719099 110.17990732 120.54361869 H 13 10 7 2.095159444918 109.33419379 238.77667167 H 3 2 1 1.930207992210 116.42157178 178.60430912 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11755 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.343491937908 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.333e-04 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103838 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.1 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: 44.0 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8883568260055199 0.00e+00 1.02e-04 4.87e-03 1.60e-02 0.700 1.9 2 -639.8886637121943295 -3.07e-04 9.56e-05 4.46e-03 1.24e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -639.8888988859837355 -2.35e-04 7.50e-05 3.38e-03 8.98e-03 0.700 1.3 4 -639.8890652494558253 -1.66e-04 1.85e-04 8.12e-03 6.38e-03 0.000 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8894546460226138 -3.89e-04 1.40e-05 4.46e-04 2.94e-04 1.6 *** Restarting incremental Fock matrix formation *** 6 -639.8894543678038644 2.78e-07 3.68e-05 1.25e-03 1.61e-04 2.1 7 -639.8894479179621158 6.45e-06 2.92e-05 9.56e-04 5.59e-04 1.5 8 -639.8894550472889478 -7.13e-06 4.84e-06 1.17e-04 2.62e-05 1.5 9 -639.8894549629458197 8.43e-08 3.53e-06 9.50e-05 7.29e-05 1.4 10 -639.8894550604331926 -9.75e-08 1.49e-06 5.04e-05 7.75e-06 1.3 11 -639.8894550500899641 1.03e-08 9.93e-07 3.10e-05 1.46e-05 1.3 12 -639.8894550578891085 -7.80e-09 3.28e-07 9.28e-06 1.72e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88945505537890 Eh -17412.27730 eV Components: Nuclear Repulsion : 806.34349193790763 Eh 21941.72191 eV Electronic Energy : -1446.23294699328653 Eh -39353.99921 eV One Electron Energy: -2470.66080464231709 Eh -67230.09841 eV Two Electron Energy: 1024.42785764903056 Eh 27876.09920 eV Virial components: Potential Energy : -1273.72547902635461 Eh -34659.83236 eV Kinetic Energy : 633.83602397097570 Eh 17247.55506 eV Virial Ratio : 2.00955046866298 DFT components: N(Alpha) : 47.000052167953 electrons N(Beta) : 47.000052167953 electrons N(Total) : 94.000104335907 electrons E(X) : -81.785504980829 Eh E(C) : -3.209161286367 Eh E(XC) : -84.994666267196 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.7991e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.2764e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2770e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9375e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7206e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.7506e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 19 sec Finished LeanSCF after 19.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025383464 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914838519626 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.4 sec) XC gradient ... done ( 9.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335241 0.000125054 -0.000022341 2 C : 0.000339865 -0.000237022 -0.000051563 3 N : 0.000146215 -0.000394535 -0.000041054 4 C : 0.000169929 0.000348934 0.000006662 5 C : -0.000347152 -0.000106036 0.000024258 6 C : -0.000552375 -0.000180288 0.000037522 7 N : -0.000343122 -0.000019068 0.000030926 8 C : 0.000076403 -0.000161017 -0.000020636 9 N : -0.000295339 -0.000388495 -0.000006947 10 H : -0.000078524 0.000074769 0.000008817 11 O : 0.000347284 -0.000272584 -0.000057008 12 O : 0.000133226 0.000521040 0.000015402 13 C : -0.000402212 0.000366117 0.000080642 14 C : 0.000420923 0.000256133 -0.000021565 15 H : -0.000087953 -0.000060345 0.000001843 16 H : 0.000096052 0.000040347 -0.000032319 17 H : 0.000103105 0.000041727 0.000023392 18 H : 0.000066317 0.000072468 -0.000002468 19 H : -0.000086925 0.000098260 -0.000004479 20 H : -0.000092397 0.000089781 0.000056154 21 H : 0.000051439 -0.000215239 -0.000025237 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 ... 0.0016341851 RMS gradient ... 0.0002058880 MAX gradient ... 0.0005523747 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000477314 0.000004474 0.000017602 2 C : -0.000000832 -0.000261270 0.000247486 3 N : -0.000394866 0.000393000 0.000647912 4 C : 0.000303475 -0.000025627 -0.000760154 5 C : 0.000304275 -0.000086356 0.000841409 6 C : 0.000048436 -0.000129091 -0.000159132 7 N : -0.000532548 0.000233357 -0.000558866 8 C : 0.000190744 -0.000199873 0.000908475 9 N : -0.000403007 -0.000047093 -0.000850237 10 H : 0.000037822 -0.000086696 0.000081324 11 O : 0.000280043 -0.000071703 -0.000217523 12 O : 0.000114500 0.000040908 0.000232623 13 C : -0.000014019 -0.000236581 -0.000236567 14 C : 0.000242295 0.000040960 -0.000169603 15 H : -0.000004494 0.000060993 0.000074959 16 H : 0.000106651 -0.000177411 0.000138476 17 H : -0.000044563 0.000133505 -0.000086894 18 H : -0.000186251 0.000110878 0.000111394 19 H : 0.000105964 0.000280688 -0.000047936 20 H : -0.000015476 0.000040902 0.000056994 21 H : 0.000339165 -0.000017963 -0.000271743 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001785701 0.0001657111 -0.0003570387 Norm of the Cartesian gradient ... 0.0024314150 RMS gradient ... 0.0003063295 MAX gradient ... 0.0009084750 ------- TIMINGS ------- Total SCF gradient time .... 12.727 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.429 sec ( 3.4%) RI-J Coulomb gradient .... 2.356 sec ( 18.5%) XC gradient .... 9.905 sec ( 77.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914838520 Eh Current gradient norm .... 0.002431415 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 .... 0.982453082 Lowest eigenvalues of augmented Hessian: -0.000057889 0.000709869 0.008059903 0.011405030 0.017320938 Length of the computed step .... 0.189841020 The final length of the internal step .... 0.189841020 Converting the step to Cartesian space: Initial RMS(Int)= 0.0185265865 Transforming coordinates: Iter 0: RMS(Cart)= 0.0359621209 RMS(Int)= 0.8614707292 Iter 5: RMS(Cart)= 0.0000000551 RMS(Int)= 0.0000000408 done Storing new coordinates .... done The predicted energy change is .... -0.000029988 Previously predicted energy change .... -0.000067798 Actually observed energy change .... -0.000077357 Ratio of predicted to observed change .... 1.140990275 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000773574 0.0000050000 NO RMS gradient 0.0001502401 0.0001000000 NO MAX gradient 0.0004626156 0.0003000000 NO RMS step 0.0185265865 0.0020000000 NO MAX step 0.0862771165 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.42 Max(Dihed) 4.94 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) 1.4150 0.000027 0.0001 1.4151 2. B(N 2,C 1) 1.3949 0.000026 0.0002 1.3951 3. B(C 3,N 0) 1.4280 -0.000323 0.0005 1.4285 4. B(C 4,C 3) 1.4415 0.000178 0.0002 1.4416 5. B(C 5,C 4) 1.3945 0.000107 0.0001 1.3946 6. B(C 5,N 2) 1.3729 0.000084 0.0001 1.3730 7. B(N 6,C 4) 1.3879 0.000303 0.0001 1.3880 8. B(C 7,N 6) 1.3669 0.000071 -0.0001 1.3668 9. B(N 8,C 7) 1.3362 0.000015 0.0001 1.3363 10. B(N 8,C 5) 1.3587 0.000291 0.0000 1.3587 11. B(O 10,C 1) 1.2236 0.000310 -0.0004 1.2232 12. B(O 11,C 3) 1.2323 0.000053 -0.0002 1.2321 13. B(C 12,H 9) 1.1056 -0.000039 -0.0001 1.1056 14. B(C 12,N 6) 1.4529 -0.000081 -0.0002 1.4527 15. B(C 13,N 0) 1.4603 0.000162 0.0000 1.4604 16. B(H 14,C 7) 1.0984 0.000003 -0.0000 1.0983 17. B(H 15,C 13) 1.1068 -0.000032 0.0007 1.1075 18. B(H 16,C 13) 1.1078 -0.000122 -0.0006 1.1072 19. B(H 17,C 13) 1.1040 0.000164 -0.0002 1.1037 20. B(H 18,C 12) 1.1057 0.000257 -0.0002 1.1055 21. B(H 19,C 12) 1.1087 0.000063 -0.0000 1.1087 22. B(H 20,N 2) 1.0214 0.000082 0.0000 1.0214 23. A(C 1,N 0,C 3) 127.34 0.000108 -0.00 127.33 24. A(C 3,N 0,C 13) 117.57 -0.000272 0.13 117.70 25. A(C 1,N 0,C 13) 115.09 0.000164 -0.14 114.95 26. A(N 0,C 1,N 2) 115.53 -0.000164 -0.02 115.51 27. A(N 0,C 1,O 10) 122.10 0.000023 -0.07 122.02 28. A(N 2,C 1,O 10) 122.37 0.000141 0.06 122.43 29. A(C 1,N 2,C 5) 122.11 0.000225 -0.04 122.07 30. A(C 5,N 2,H 20) 121.45 0.000234 -0.03 121.42 31. A(C 1,N 2,H 20) 116.42 -0.000463 0.08 116.50 32. A(C 4,C 3,O 11) 126.52 0.000071 -0.01 126.51 33. A(N 0,C 3,C 4) 111.11 0.000068 -0.05 111.06 34. A(N 0,C 3,O 11) 122.37 -0.000139 0.06 122.43 35. A(C 3,C 4,N 6) 131.33 0.000057 -0.01 131.32 36. A(C 3,C 4,C 5) 123.79 -0.000029 0.02 123.81 37. A(C 5,C 4,N 6) 104.83 -0.000033 -0.01 104.82 38. A(N 2,C 5,C 4) 120.10 -0.000212 -0.00 120.09 39. A(C 4,C 5,N 8) 112.14 0.000005 -0.00 112.14 40. A(N 2,C 5,N 8) 127.77 0.000206 0.00 127.77 41. A(C 7,N 6,C 12) 127.97 -0.000008 -0.01 127.96 42. A(C 4,N 6,C 12) 126.20 0.000043 -0.00 126.20 43. A(C 4,N 6,C 7) 105.78 -0.000040 0.02 105.79 44. A(N 6,C 7,N 8) 113.71 0.000109 -0.01 113.70 45. A(N 8,C 7,H 14) 124.96 0.000010 -0.01 124.95 46. A(N 6,C 7,H 14) 121.32 -0.000122 0.02 121.34 47. A(C 5,N 8,C 7) 103.53 -0.000046 0.01 103.54 48. A(N 6,C 12,H 18) 109.83 0.000231 -0.01 109.81 49. A(N 6,C 12,H 9) 108.94 -0.000159 -0.04 108.90 50. A(H 18,C 12,H 19) 107.74 -0.000070 0.06 107.81 51. A(H 9,C 12,H 19) 109.33 -0.000050 0.00 109.34 52. A(N 6,C 12,H 19) 110.80 -0.000002 0.01 110.81 53. A(H 9,C 12,H 18) 110.18 0.000052 -0.01 110.17 54. A(H 16,C 13,H 17) 110.32 -0.000027 0.42 110.73 55. A(H 15,C 13,H 17) 111.01 0.000203 -0.34 110.67 56. A(N 0,C 13,H 17) 107.14 -0.000240 -0.08 107.06 57. A(H 15,C 13,H 16) 107.70 -0.000100 -0.09 107.60 58. A(N 0,C 13,H 16) 110.46 0.000117 -0.15 110.31 59. A(N 0,C 13,H 15) 110.24 0.000052 0.24 110.48 60. D(O 10,C 1,N 0,C 3) 179.54 -0.000128 -0.20 179.34 61. D(N 2,C 1,N 0,C 3) -0.24 0.000037 -0.09 -0.33 62. D(O 10,C 1,N 0,C 13) -0.09 -0.000125 -0.09 -0.19 63. D(N 2,C 1,N 0,C 13) -179.87 0.000040 0.02 -179.85 64. D(H 20,N 2,C 1,N 0) 178.60 -0.000184 0.17 178.77 65. D(H 20,N 2,C 1,O 10) -1.17 -0.000019 0.28 -0.89 66. D(C 5,N 2,C 1,O 10) -179.66 0.000122 0.40 -179.27 67. D(C 5,N 2,C 1,N 0) 0.11 -0.000043 0.29 0.40 68. D(O 11,C 3,N 0,C 13) 0.53 -0.000121 0.02 0.55 69. D(O 11,C 3,N 0,C 1) -179.09 -0.000120 0.12 -178.97 70. D(C 4,C 3,N 0,C 1) 0.98 0.000061 -0.19 0.79 71. D(C 4,C 3,N 0,C 13) -179.40 0.000059 -0.29 -179.69 72. D(N 6,C 4,C 3,N 0) -178.97 0.000009 0.19 -178.78 73. D(C 5,C 4,C 3,O 11) 178.36 0.000027 0.00 178.36 74. D(C 5,C 4,C 3,N 0) -1.71 -0.000163 0.34 -1.37 75. D(N 6,C 4,C 3,O 11) 1.11 0.000199 -0.15 0.96 76. D(N 8,C 5,C 4,N 6) -0.19 0.000047 -0.02 -0.22 77. D(N 2,C 5,C 4,N 6) 179.62 0.000033 -0.06 179.56 78. D(N 2,C 5,C 4,C 3) 1.75 0.000164 -0.18 1.58 79. D(N 8,C 5,N 2,H 20) 0.52 0.000089 -0.07 0.45 80. D(N 8,C 5,N 2,C 1) 178.93 -0.000069 -0.21 178.72 81. D(N 8,C 5,C 4,C 3) -178.06 0.000178 -0.14 -178.20 82. D(C 4,C 5,N 2,H 20) -179.26 0.000106 -0.03 -179.30 83. D(C 4,C 5,N 2,C 1) -0.84 -0.000052 -0.18 -1.02 84. D(C 12,N 6,C 4,C 5) 178.05 0.000082 -0.22 177.83 85. D(C 12,N 6,C 4,C 3) -4.31 -0.000066 -0.09 -4.40 86. D(C 7,N 6,C 4,C 5) 0.53 0.000188 -0.33 0.20 87. D(C 7,N 6,C 4,C 3) 178.17 0.000040 -0.20 177.97 88. D(H 14,C 7,N 6,C 4) 179.69 -0.000072 0.14 179.83 89. D(N 8,C 7,N 6,C 12) -178.20 -0.000276 0.47 -177.73 90. D(N 8,C 7,N 6,C 4) -0.74 -0.000383 0.58 -0.17 91. D(H 14,C 7,N 6,C 12) 2.23 0.000036 0.04 2.27 92. D(C 5,N 8,C 7,H 14) -179.84 0.000075 -0.17 -180.01 93. D(C 5,N 8,C 7,N 6) 0.61 0.000401 -0.58 0.03 94. D(C 7,N 8,C 5,C 4) -0.24 -0.000265 0.38 0.14 95. D(C 7,N 8,C 5,N 2) 179.97 -0.000249 0.41 180.38 96. D(H 19,C 12,N 6,C 4) -72.69 -0.000049 0.17 -72.51 97. D(H 18,C 12,N 6,C 7) -136.80 -0.000121 0.37 -136.43 98. D(H 18,C 12,N 6,C 4) 46.23 0.000009 0.25 46.48 99. D(H 9,C 12,N 6,C 7) -16.04 -0.000014 0.31 -15.73 100. D(H 9,C 12,N 6,C 4) 166.99 0.000116 0.18 167.17 101. D(H 17,C 13,N 0,C 1) 176.26 0.000012 4.48 180.74 102. D(H 16,C 13,N 0,C 3) 116.78 -0.000099 4.94 121.72 103. D(H 16,C 13,N 0,C 1) -63.55 -0.000100 4.86 -58.69 104. D(H 15,C 13,N 0,C 3) -124.32 -0.000116 4.89 -119.43 105. D(H 15,C 13,N 0,C 1) 55.35 -0.000117 4.81 60.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.811 %) Internal coordinates : 0.000 s ( 0.904 %) B/P matrices and projection : 0.001 s (31.711 %) Hessian update/contruction : 0.001 s (14.604 %) Making the step : 0.001 s (27.051 %) Converting the step to Cartesian: 0.000 s ( 3.802 %) Storing new data : 0.000 s ( 1.344 %) Checking convergence : 0.000 s ( 1.762 %) Final printing : 0.001 s (17.988 %) Total time : 0.004 s Time for energy+gradient : 34.190 s Time for complete geometry iter : 34.232 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.539167 0.667651 -0.117104 C 1.712555 -0.731488 -0.238671 N 0.543404 -1.490206 -0.176535 C 0.311200 1.377194 0.053499 C -0.807794 0.470123 0.110787 C -0.692486 -0.913887 -0.016585 N -2.169898 0.702384 0.242564 C -2.763642 -0.527663 0.191595 N -1.899822 -1.535031 0.034654 H -3.892260 1.887644 0.284136 O 2.815355 -1.237377 -0.394076 O 0.263542 2.605874 0.131474 C -2.804172 1.992916 0.449173 C 2.770742 1.449306 -0.187035 H -3.853004 -0.640101 0.275221 H 3.277270 1.288287 -1.158683 H 3.470773 1.135892 0.611528 H 2.488809 2.509483 -0.065583 H -2.382166 2.734629 -0.253638 H -2.622918 2.360550 1.479306 H 0.649870 -2.500562 -0.282237 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908604 1.261677 -0.221294 1 C 6.0000 0 12.011 3.236259 -1.382312 -0.451024 2 N 7.0000 0 14.007 1.026885 -2.816082 -0.333603 3 C 6.0000 0 12.011 0.588082 2.602520 0.101098 4 C 6.0000 0 12.011 -1.526509 0.888403 0.209357 5 C 6.0000 0 12.011 -1.308608 -1.726996 -0.031342 6 N 7.0000 0 14.007 -4.100513 1.327313 0.458379 7 C 6.0000 0 12.011 -5.222526 -0.997138 0.362062 8 N 7.0000 0 14.007 -3.590142 -2.900788 0.065487 9 H 1.0000 0 1.008 -7.355305 3.567129 0.536939 10 O 8.0000 0 15.999 5.320250 -2.338304 -0.744695 11 O 8.0000 0 15.999 0.498023 4.924389 0.248451 12 C 6.0000 0 12.011 -5.299116 3.766065 0.848813 13 C 6.0000 0 12.011 5.235943 2.738791 -0.353445 14 H 1.0000 0 1.008 -7.281123 -1.209615 0.520093 15 H 1.0000 0 1.008 6.193144 2.434509 -2.189593 16 H 1.0000 0 1.008 6.558810 2.146524 1.155621 17 H 1.0000 0 1.008 4.703168 4.742236 -0.123934 18 H 1.0000 0 1.008 -4.501641 5.167699 -0.479306 19 H 1.0000 0 1.008 -4.956597 4.460793 2.795483 20 H 1.0000 0 1.008 1.228076 -4.725377 -0.533350 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415073032546 0.00000000 0.00000000 N 2 1 0 1.395143980273 115.54354038 0.00000000 C 1 2 3 1.428447081367 127.35293897 359.66834718 C 4 1 2 1.441599029685 111.06812597 0.77877968 C 3 2 1 1.373008065421 122.08936606 0.39968519 N 5 4 1 1.388034068174 131.31531358 181.22258421 C 7 5 4 1.366800448415 105.79283963 177.97933367 N 8 7 5 1.336266123034 113.70341927 359.84502020 H 7 5 4 2.091195610358 154.81890087 10.72744873 O 2 1 3 1.223210112626 122.02571448 179.67090605 O 4 1 2 1.232073833248 122.42302350 181.02734950 C 10 7 5 1.105556462045 41.09033559 335.10285670 C 1 2 3 1.460359704818 114.94664446 180.13615650 H 8 7 5 1.098338123406 121.34188752 179.84716710 H 14 1 2 1.107518529557 110.48104728 60.15229488 H 14 1 2 1.107237787870 110.31252715 301.30304247 H 14 1 2 1.103726896336 107.06405785 180.73871621 H 13 10 7 1.105517959970 110.16222269 120.48583296 H 13 10 7 1.108685155780 109.34036690 238.78848875 H 3 2 1 1.021433482143 116.48560994 178.76781131 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674100491009 0.00000000 0.00000000 N 2 1 0 2.636440040105 115.54354038 0.00000000 C 1 2 3 2.699373780583 127.35293897 359.66834718 C 4 1 2 2.724227361031 111.06812597 0.77877968 C 3 2 1 2.594609223311 122.08936606 0.39968519 N 5 4 1 2.623004253400 131.31531358 181.22258421 C 7 5 4 2.582878527226 105.79283963 177.97933367 N 8 7 5 2.525177014571 113.70341927 359.84502020 H 7 5 4 3.951786996035 154.81890087 10.72744873 O 2 1 3 2.311532117105 122.02571448 179.67090605 O 4 1 2 2.328282121609 122.42302350 181.02734950 C 10 7 5 2.089198938852 41.09033559 335.10285670 C 1 2 3 2.759679899120 114.94664446 180.13615650 H 8 7 5 2.075558255682 121.34188752 179.84716710 H 14 1 2 2.092906709105 110.48104728 60.15229488 H 14 1 2 2.092376184203 110.31252715 301.30304247 H 14 1 2 2.085741560717 107.06405785 180.73871621 H 13 10 7 2.089126180474 110.16222269 120.48583296 H 13 10 7 2.095111313168 109.34036690 238.78848875 H 3 2 1 1.930229545268 116.48560994 178.76781131 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11758 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.329861259279 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.343e-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 ... 103850 Total number of batches ... 1636 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 1.1 sec Maximum memory used throughout the entire GUESS-calculation: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8880551483979389 0.00e+00 1.16e-04 5.97e-03 1.90e-02 0.700 3.7 2 -639.8884514780748987 -3.96e-04 1.11e-04 5.46e-03 1.47e-02 0.700 3.3 ***Turning on AO-DIIS*** 3 -639.8887558224097347 -3.04e-04 8.73e-05 4.14e-03 1.07e-02 0.700 1.3 4 -639.8889715599319743 -2.16e-04 2.16e-04 9.95e-03 7.58e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -639.8894761279940440 -5.05e-04 7.51e-06 2.13e-04 1.19e-04 1.3 *** Restarting incremental Fock matrix formation *** 6 -639.8894762592086636 -1.31e-07 1.03e-05 3.50e-04 3.75e-05 2.3 7 -639.8894759169201052 3.42e-07 7.38e-06 2.80e-04 1.37e-04 1.3 8 -639.8894763353576991 -4.18e-07 1.40e-06 3.23e-05 8.28e-06 1.4 9 -639.8894763334470781 1.91e-09 8.41e-07 2.42e-05 2.01e-05 1.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88947633890314 Eh -17412.27787 eV Components: Nuclear Repulsion : 806.32986125927926 Eh 21941.35100 eV Electronic Energy : -1446.21933759818239 Eh -39353.62888 eV One Electron Energy: -2470.63413623070801 Eh -67229.37272 eV Two Electron Energy: 1024.41479863252562 Eh 27875.74385 eV Virial components: Potential Energy : -1273.72558281360648 Eh -34659.83518 eV Kinetic Energy : 633.83610647470334 Eh 17247.55731 eV Virial Ratio : 2.00955037083303 DFT components: N(Alpha) : 47.000061014549 electrons N(Beta) : 47.000061014549 electrons N(Total) : 94.000122029099 electrons E(X) : -81.785510328729 Eh E(C) : -3.209140943620 Eh E(XC) : -84.994651272348 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9106e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4172e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.4095e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1857e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0105e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1909e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 19 sec Finished LeanSCF after 19.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025383406 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914859744462 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) XC gradient ... done ( 8.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335263 0.000125188 -0.000022166 2 C : 0.000340265 -0.000236588 -0.000049864 3 N : 0.000146536 -0.000394925 -0.000038140 4 C : 0.000169506 0.000349416 0.000007308 5 C : -0.000345623 -0.000104971 0.000023906 6 C : -0.000549093 -0.000181505 0.000035874 7 N : -0.000343431 -0.000018695 0.000030445 8 C : 0.000072090 -0.000161220 -0.000019224 9 N : -0.000295031 -0.000388841 -0.000005229 10 H : -0.000078603 0.000074698 0.000008515 11 O : 0.000347617 -0.000271907 -0.000055206 12 O : 0.000132765 0.000521224 0.000015517 13 C : -0.000402528 0.000366057 0.000078642 14 C : 0.000421321 0.000255227 -0.000022998 15 H : -0.000088105 -0.000060337 0.000001376 16 H : 0.000096724 0.000043495 -0.000034989 17 H : 0.000101833 0.000038487 0.000020346 18 H : 0.000066537 0.000072433 -0.000000996 19 H : -0.000086893 0.000098222 -0.000005017 20 H : -0.000092569 0.000089943 0.000055755 21 H : 0.000051420 -0.000215401 -0.000023857 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 ... 0.0016326067 RMS gradient ... 0.0002056891 MAX gradient ... 0.0005490929 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000514099 0.000152894 -0.000297963 2 C : 0.000695105 -0.000517179 0.000519893 3 N : -0.000455638 0.000328038 0.000395483 4 C : 0.000213865 0.000314310 -0.000073598 5 C : 0.000331534 0.000050822 0.000316645 6 C : 0.000046283 -0.000188784 -0.000425532 7 N : -0.000591619 0.000175311 0.000108490 8 C : -0.000115330 0.000054259 -0.000390954 9 N : -0.000292037 -0.000167212 0.000316129 10 H : 0.000121204 -0.000134264 0.000056258 11 O : -0.000159208 0.000393815 -0.000280819 12 O : -0.000115670 -0.000146046 -0.000029406 13 C : 0.000088704 -0.000147179 -0.000020641 14 C : 0.000426773 -0.000057747 -0.000183061 15 H : -0.000004115 0.000043004 -0.000016227 16 H : 0.000192603 -0.000118579 0.000135630 17 H : 0.000106792 0.000008198 -0.000164577 18 H : -0.000248879 -0.000122165 0.000156222 19 H : 0.000055188 0.000076725 -0.000035437 20 H : -0.000051367 0.000052418 0.000080560 21 H : 0.000269911 -0.000050640 -0.000167095 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000948091 0.0000945140 -0.0003510070 Norm of the Cartesian gradient ... 0.0020351831 RMS gradient ... 0.0002564090 MAX gradient ... 0.0006951051 ------- TIMINGS ------- Total SCF gradient time .... 11.215 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.418 sec ( 3.7%) RI-J Coulomb gradient .... 2.089 sec ( 18.6%) XC gradient .... 8.673 sec ( 77.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914859744 Eh Current gradient norm .... 0.002035183 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 .... 0.998231809 Lowest eigenvalues of augmented Hessian: -0.000018966 0.000987723 0.007640786 0.010336077 0.017300620 Length of the computed step .... 0.059546481 The final length of the internal step .... 0.059546481 Converting the step to Cartesian space: Initial RMS(Int)= 0.0058111415 Transforming coordinates: Iter 0: RMS(Cart)= 0.0100732067 RMS(Int)= 0.8655756710 done Storing new coordinates .... done The predicted energy change is .... -0.000009517 Previously predicted energy change .... -0.000029988 Actually observed energy change .... -0.000021225 Ratio of predicted to observed change .... 0.707784618 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000212248 0.0000050000 NO RMS gradient 0.0001530857 0.0001000000 NO MAX gradient 0.0004439116 0.0003000000 NO RMS step 0.0058111415 0.0020000000 NO MAX step 0.0241181558 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.14 Max(Dihed) 1.38 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4151 -0.000091 0.0003 1.4154 2. B(N 2,C 1) 1.3951 0.000227 -0.0001 1.3951 3. B(C 3,N 0) 1.4284 0.000110 0.0001 1.4285 4. B(C 4,C 3) 1.4416 0.000240 -0.0001 1.4415 5. B(C 5,C 4) 1.3946 0.000191 -0.0001 1.3945 6. B(C 5,N 2) 1.3730 0.000145 -0.0000 1.3730 7. B(N 6,C 4) 1.3880 0.000410 -0.0003 1.3878 8. B(C 7,N 6) 1.3668 0.000024 0.0000 1.3668 9. B(N 8,C 7) 1.3363 0.000100 0.0000 1.3363 10. B(N 8,C 5) 1.3587 0.000372 -0.0002 1.3585 11. B(O 10,C 1) 1.2232 -0.000270 -0.0000 1.2232 12. B(O 11,C 3) 1.2321 -0.000142 -0.0001 1.2320 13. B(C 12,H 9) 1.1056 -0.000113 0.0000 1.1056 14. B(C 12,N 6) 1.4527 -0.000225 0.0001 1.4529 15. B(C 13,N 0) 1.4604 0.000254 -0.0001 1.4602 16. B(H 14,C 7) 1.0983 -0.000002 -0.0000 1.0983 17. B(H 15,C 13) 1.1075 -0.000016 -0.0002 1.1073 18. B(H 16,C 13) 1.1072 -0.000054 0.0002 1.1074 19. B(H 17,C 13) 1.1037 -0.000033 -0.0000 1.1037 20. B(H 18,C 12) 1.1055 0.000092 0.0001 1.1056 21. B(H 19,C 12) 1.1087 0.000083 -0.0001 1.1086 22. B(H 20,N 2) 1.0214 0.000095 -0.0001 1.0213 23. A(C 1,N 0,C 3) 127.35 0.000095 -0.01 127.35 24. A(C 3,N 0,C 13) 117.70 0.000319 -0.08 117.62 25. A(C 1,N 0,C 13) 114.95 -0.000414 0.10 115.05 26. A(N 0,C 1,N 2) 115.54 -0.000100 -0.00 115.54 27. A(N 0,C 1,O 10) 122.03 -0.000283 0.06 122.09 28. A(N 2,C 1,O 10) 122.43 0.000382 -0.05 122.38 29. A(C 1,N 2,C 5) 122.09 0.000181 -0.03 122.06 30. A(C 5,N 2,H 20) 121.40 0.000176 -0.07 121.34 31. A(C 1,N 2,H 20) 116.49 -0.000361 0.09 116.58 32. A(C 4,C 3,O 11) 126.51 -0.000129 0.03 126.54 33. A(N 0,C 3,C 4) 111.07 -0.000023 0.02 111.08 34. A(N 0,C 3,O 11) 122.42 0.000152 -0.05 122.38 35. A(C 3,C 4,N 6) 131.32 0.000031 0.02 131.33 36. A(C 3,C 4,C 5) 123.82 0.000045 -0.01 123.81 37. A(C 5,C 4,N 6) 104.82 -0.000079 0.01 104.83 38. A(N 2,C 5,C 4) 120.11 -0.000198 0.02 120.13 39. A(C 4,C 5,N 8) 112.13 -0.000035 -0.00 112.13 40. A(N 2,C 5,N 8) 127.76 0.000234 -0.02 127.74 41. A(C 7,N 6,C 12) 127.96 -0.000054 0.01 127.96 42. A(C 4,N 6,C 12) 126.20 -0.000000 -0.01 126.19 43. A(C 4,N 6,C 7) 105.79 0.000055 0.01 105.80 44. A(N 6,C 7,N 8) 113.70 0.000037 -0.02 113.69 45. A(N 8,C 7,H 14) 124.95 0.000020 -0.01 124.95 46. A(N 6,C 7,H 14) 121.34 -0.000057 0.02 121.36 47. A(C 5,N 8,C 7) 103.55 0.000022 0.01 103.55 48. A(N 6,C 12,H 18) 109.81 0.000061 -0.03 109.78 49. A(N 6,C 12,H 9) 108.90 -0.000241 0.03 108.92 50. A(H 18,C 12,H 19) 107.81 -0.000009 0.03 107.83 51. A(H 9,C 12,H 19) 109.34 -0.000008 0.02 109.36 52. A(N 6,C 12,H 19) 110.81 0.000102 -0.01 110.80 53. A(H 9,C 12,H 18) 110.16 0.000101 -0.03 110.14 54. A(H 16,C 13,H 17) 110.73 0.000057 -0.12 110.61 55. A(H 15,C 13,H 17) 110.67 0.000244 -0.01 110.67 56. A(N 0,C 13,H 17) 107.06 -0.000444 0.14 107.20 57. A(H 15,C 13,H 16) 107.60 -0.000240 0.09 107.69 58. A(N 0,C 13,H 16) 110.31 0.000177 0.02 110.33 59. A(N 0,C 13,H 15) 110.48 0.000218 -0.11 110.37 60. D(O 10,C 1,N 0,C 3) 179.34 -0.000137 0.31 179.65 61. D(N 2,C 1,N 0,C 3) -0.33 0.000093 0.04 -0.29 62. D(O 10,C 1,N 0,C 13) -0.19 -0.000168 0.26 0.07 63. D(N 2,C 1,N 0,C 13) -179.86 0.000062 -0.01 -179.87 64. D(H 20,N 2,C 1,N 0) 178.77 -0.000140 0.57 179.34 65. D(H 20,N 2,C 1,O 10) -0.90 0.000093 0.30 -0.60 66. D(C 5,N 2,C 1,O 10) -179.27 0.000237 -0.46 -179.73 67. D(C 5,N 2,C 1,N 0) 0.40 0.000004 -0.19 0.21 68. D(O 11,C 3,N 0,C 13) 0.55 0.000011 -0.08 0.47 69. D(O 11,C 3,N 0,C 1) -178.97 -0.000017 -0.12 -179.09 70. D(C 4,C 3,N 0,C 1) 0.78 -0.000088 -0.07 0.71 71. D(C 4,C 3,N 0,C 13) -179.70 -0.000060 -0.03 -179.73 72. D(N 6,C 4,C 3,N 0) -178.78 0.000092 -0.30 -179.08 73. D(C 5,C 4,C 3,O 11) 178.36 -0.000082 0.32 178.68 74. D(C 5,C 4,C 3,N 0) -1.38 -0.000008 0.26 -1.12 75. D(N 6,C 4,C 3,O 11) 0.96 0.000019 -0.24 0.72 76. D(N 8,C 5,C 4,N 6) -0.22 -0.000017 0.07 -0.15 77. D(N 2,C 5,C 4,N 6) 179.56 0.000014 -0.01 179.54 78. D(N 2,C 5,C 4,C 3) 1.58 0.000091 -0.45 1.13 79. D(N 8,C 5,N 2,H 20) 0.44 0.000106 -0.49 -0.05 80. D(N 8,C 5,N 2,C 1) 178.73 -0.000053 0.30 179.02 81. D(N 8,C 5,C 4,C 3) -178.20 0.000060 -0.36 -178.56 82. D(C 4,C 5,N 2,H 20) -179.30 0.000071 -0.39 -179.69 83. D(C 4,C 5,N 2,C 1) -1.01 -0.000089 0.39 -0.62 84. D(C 12,N 6,C 4,C 5) 177.84 -0.000045 -0.02 177.82 85. D(C 12,N 6,C 4,C 3) -4.40 -0.000129 0.47 -3.93 86. D(C 7,N 6,C 4,C 5) 0.22 -0.000070 -0.02 0.20 87. D(C 7,N 6,C 4,C 3) 177.98 -0.000155 0.47 178.44 88. D(H 14,C 7,N 6,C 4) 179.85 0.000022 0.08 179.92 89. D(N 8,C 7,N 6,C 12) -177.72 0.000114 -0.04 -177.76 90. D(N 8,C 7,N 6,C 4) -0.15 0.000142 -0.04 -0.20 91. D(H 14,C 7,N 6,C 12) 2.28 -0.000006 0.08 2.36 92. D(C 5,N 8,C 7,H 14) -179.98 -0.000023 -0.03 -180.01 93. D(C 5,N 8,C 7,N 6) 0.02 -0.000148 0.09 0.11 94. D(C 7,N 8,C 5,C 4) 0.13 0.000098 -0.10 0.03 95. D(C 7,N 8,C 5,N 2) -179.63 0.000065 -0.01 -179.64 96. D(H 19,C 12,N 6,C 4) -72.52 -0.000094 -0.06 -72.58 97. D(H 18,C 12,N 6,C 7) -136.43 0.000031 -0.05 -136.48 98. D(H 18,C 12,N 6,C 4) 46.47 -0.000003 -0.05 46.42 99. D(H 9,C 12,N 6,C 7) -15.73 0.000041 -0.09 -15.82 100. D(H 9,C 12,N 6,C 4) 167.18 0.000007 -0.09 167.08 101. D(H 17,C 13,N 0,C 1) -179.26 0.000125 -1.30 -180.56 102. D(H 16,C 13,N 0,C 3) 121.72 -0.000002 -1.38 120.34 103. D(H 16,C 13,N 0,C 1) -58.70 0.000025 -1.35 -60.05 104. D(H 15,C 13,N 0,C 3) -119.43 -0.000051 -1.34 -120.77 105. D(H 15,C 13,N 0,C 1) 60.15 -0.000024 -1.30 58.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.886 %) Internal coordinates : 0.000 s ( 1.016 %) B/P matrices and projection : 0.001 s (32.482 %) Hessian update/contruction : 0.000 s (11.071 %) Making the step : 0.001 s (29.643 %) Converting the step to Cartesian: 0.000 s ( 3.308 %) Storing new data : 0.000 s ( 1.302 %) Checking convergence : 0.000 s ( 1.719 %) Final printing : 0.001 s (18.573 %) Total time : 0.004 s Time for energy+gradient : 33.532 s Time for complete geometry iter : 33.565 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.539211 0.667311 -0.118970 C 1.712062 -0.731940 -0.243945 N 0.542505 -1.490203 -0.184874 C 0.311311 1.376741 0.052875 C -0.808161 0.470259 0.105936 C -0.692731 -0.913664 -0.020743 N -2.169567 0.702175 0.242453 C -2.763257 -0.528007 0.194250 N -1.899595 -1.535001 0.033778 H -3.891829 1.888264 0.288151 O 2.814753 -1.239381 -0.394775 O 0.265100 2.605074 0.135891 C -2.803265 1.992869 0.450685 C 2.769857 1.450484 -0.185306 H -3.852338 -0.640913 0.280625 H 3.288006 1.273284 -1.147771 H 3.459770 1.152590 0.628114 H 2.486673 2.512512 -0.085171 H -2.382770 2.734082 -0.253692 H -2.619091 2.360332 1.480270 H 0.647883 -2.501253 -0.283988 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908687 1.261034 -0.224821 1 C 6.0000 0 12.011 3.235329 -1.383167 -0.460990 2 N 7.0000 0 14.007 1.025186 -2.816076 -0.349360 3 C 6.0000 0 12.011 0.588292 2.601664 0.099919 4 C 6.0000 0 12.011 -1.527203 0.888661 0.200190 5 C 6.0000 0 12.011 -1.309071 -1.726575 -0.039198 6 N 7.0000 0 14.007 -4.099888 1.326918 0.458169 7 C 6.0000 0 12.011 -5.221798 -0.997788 0.367080 8 N 7.0000 0 14.007 -3.589715 -2.900732 0.063831 9 H 1.0000 0 1.008 -7.354491 3.568303 0.544527 10 O 8.0000 0 15.999 5.319112 -2.342090 -0.746017 11 O 8.0000 0 15.999 0.500965 4.922877 0.256797 12 C 6.0000 0 12.011 -5.297403 3.765977 0.851672 13 C 6.0000 0 12.011 5.234272 2.741017 -0.350178 14 H 1.0000 0 1.008 -7.279864 -1.211150 0.530304 15 H 1.0000 0 1.008 6.213431 2.406158 -2.168973 16 H 1.0000 0 1.008 6.538017 2.178080 1.186963 17 H 1.0000 0 1.008 4.699131 4.747959 -0.160950 18 H 1.0000 0 1.008 -4.502782 5.166666 -0.479409 19 H 1.0000 0 1.008 -4.949364 4.460382 2.797304 20 H 1.0000 0 1.008 1.224321 -4.726684 -0.536659 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415414873433 0.00000000 0.00000000 N 2 1 0 1.395104046710 115.54337028 0.00000000 C 1 2 3 1.428482197239 127.34087431 359.70108389 C 4 1 2 1.441437896193 111.08131134 0.71320144 C 3 2 1 1.373005495963 122.07599483 0.20526248 N 5 4 1 1.387749537286 131.33183097 180.92876890 C 7 5 4 1.366798057002 105.79747577 178.44416357 N 8 7 5 1.336301178157 113.68752769 359.80083043 H 7 5 4 2.091669996400 154.77940763 11.27065166 O 2 1 3 1.223181192572 122.07940133 179.93873573 O 4 1 2 1.232002136295 122.37796030 180.91027021 C 10 7 5 1.105591221409 41.07530048 334.95600320 C 1 2 3 1.460222923535 115.04192368 180.13098727 H 8 7 5 1.098319897456 121.36325105 179.92017791 H 14 1 2 1.107346515268 110.36578089 58.84780860 H 14 1 2 1.107416648504 110.32854859 299.95457531 H 14 1 2 1.103686564079 107.20141060 179.44340230 H 13 10 7 1.105603722020 110.13566198 120.44526310 H 13 10 7 1.108599575830 109.35789101 238.77768762 H 3 2 1 1.021347375479 116.57915735 179.32968809 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674746476667 0.00000000 0.00000000 N 2 1 0 2.636364576608 115.54337028 0.00000000 C 1 2 3 2.699440139963 127.34087431 359.70108389 C 4 1 2 2.723922862861 111.08131134 0.71320144 C 3 2 1 2.594604367739 122.07599483 0.20526248 N 5 4 1 2.622466567946 131.33183097 180.92876890 C 7 5 4 2.582874008109 105.79747577 178.44416357 N 8 7 5 2.525243259154 113.68752769 359.80083043 H 7 5 4 3.952683455737 154.77940763 11.27065166 O 2 1 3 2.311477466125 122.07940133 179.93873573 O 4 1 2 2.328146634004 122.37796030 180.91027021 C 10 7 5 2.089264624531 41.07530048 334.95600320 C 1 2 3 2.759421419956 115.04192368 180.13098727 H 8 7 5 2.075523813628 121.36325105 179.92017791 H 14 1 2 2.092581649208 110.36578089 58.84780860 H 14 1 2 2.092714181817 110.32854859 299.95457531 H 14 1 2 2.085665343798 107.20141060 179.44340230 H 13 10 7 2.089288247262 110.13566198 120.44526310 H 13 10 7 2.094949590500 109.35789101 238.77768762 H 3 2 1 1.930066827255 116.57915735 179.32968809 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11757 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.344157266432 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.318e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103844 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.1 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: 44.1 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: 15.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -639.8893355141148049 0.00e+00 4.82e-05 1.59e-03 4.82e-03 0.700 1.9 2 -639.8893776743046828 -4.22e-05 4.46e-05 1.46e-03 3.73e-03 0.700 1.4 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -639.8894100619874052 -3.24e-05 1.15e-04 3.68e-03 2.71e-03 1.4 *** Restarting incremental Fock matrix formation *** 4 -639.8894865028140657 -7.64e-05 1.20e-05 2.44e-04 4.28e-05 1.9 5 -639.8894865181331397 -1.53e-08 8.33e-06 2.27e-04 8.62e-05 1.4 6 -639.8894866227382181 -1.05e-07 6.33e-06 1.41e-04 3.52e-05 1.4 7 -639.8894866666186090 -4.39e-08 3.58e-06 1.48e-04 3.75e-05 1.3 8 -639.8894866726501505 -6.03e-09 3.53e-06 7.08e-05 2.58e-05 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88948669587637 Eh -17412.27816 eV Components: Nuclear Repulsion : 806.34415726643249 Eh 21941.74002 eV Electronic Energy : -1446.23364396230886 Eh -39354.01817 eV One Electron Energy: -2470.66392473894712 Eh -67230.18331 eV Two Electron Energy: 1024.43028077663826 Eh 27876.16514 eV Virial components: Potential Energy : -1273.72679164376405 Eh -34659.86807 eV Kinetic Energy : 633.83730494788756 Eh 17247.58992 eV Virial Ratio : 2.00954847829363 DFT components: N(Alpha) : 47.000060602426 electrons N(Beta) : 47.000060602426 electrons N(Total) : 94.000121204852 electrons E(X) : -81.785853920574 Eh E(C) : -3.209156795326 Eh E(XC) : -84.995010715900 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.0315e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.0807e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5258e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7101e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5780e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.7765e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025383936 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914870631821 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) XC gradient ... done ( 8.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335306 0.000125223 -0.000022355 2 C : 0.000340027 -0.000236873 -0.000050761 3 N : 0.000146465 -0.000394682 -0.000041287 4 C : 0.000169724 0.000349232 0.000007287 5 C : -0.000346538 -0.000105472 0.000023663 6 C : -0.000550491 -0.000180860 0.000036601 7 N : -0.000343166 -0.000019059 0.000030328 8 C : 0.000073893 -0.000161022 -0.000020107 9 N : -0.000294983 -0.000388572 -0.000005229 10 H : -0.000078573 0.000074725 0.000008665 11 O : 0.000347468 -0.000272468 -0.000055403 12 O : 0.000133207 0.000521004 0.000016525 13 C : -0.000402382 0.000366110 0.000079015 14 C : 0.000421164 0.000255850 -0.000022252 15 H : -0.000088066 -0.000060369 0.000001682 16 H : 0.000096618 0.000042790 -0.000034232 17 H : 0.000102197 0.000039391 0.000021278 18 H : 0.000066422 0.000072400 -0.000001269 19 H : -0.000087027 0.000098242 -0.000004951 20 H : -0.000092517 0.000089952 0.000055855 21 H : 0.000051251 -0.000215541 -0.000023054 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 ... 0.0016333226 RMS gradient ... 0.0002057793 MAX gradient ... 0.0005504910 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000222110 0.000128675 -0.000026267 2 C : 0.000507334 -0.000427304 -0.000157399 3 N : -0.000182870 0.000065412 0.000275990 4 C : 0.000091990 0.000340779 -0.000027474 5 C : 0.000161483 0.000015962 0.000134904 6 C : -0.000007802 -0.000103016 -0.000135686 7 N : -0.000313022 0.000091457 0.000022507 8 C : -0.000141674 0.000091706 -0.000179299 9 N : -0.000120487 -0.000092187 0.000147517 10 H : 0.000096332 -0.000085142 0.000032314 11 O : -0.000260403 0.000136637 -0.000002443 12 O : 0.000079811 -0.000267265 -0.000017040 13 C : 0.000026954 -0.000119687 0.000094144 14 C : 0.000109757 0.000225518 -0.000051557 15 H : 0.000001712 0.000016921 -0.000031703 16 H : 0.000039556 -0.000067374 0.000068422 17 H : -0.000003025 0.000018484 -0.000064818 18 H : -0.000012646 -0.000013896 0.000038046 19 H : 0.000080317 0.000071496 -0.000119899 20 H : -0.000050741 -0.000003200 0.000058949 21 H : 0.000119533 -0.000023975 -0.000059207 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001201734 0.0001133802 -0.0003452433 Norm of the Cartesian gradient ... 0.0011818926 RMS gradient ... 0.0001489045 MAX gradient ... 0.0005073340 ------- TIMINGS ------- Total SCF gradient time .... 11.377 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.357 sec ( 3.1%) RI-J Coulomb gradient .... 2.237 sec ( 19.7%) XC gradient .... 8.753 sec ( 76.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914870632 Eh Current gradient norm .... 0.001181893 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 .... 0.999631814 Lowest eigenvalues of augmented Hessian: -0.000007046 0.001235932 0.007512464 0.009852459 0.015693974 Length of the computed step .... 0.027143654 The final length of the internal step .... 0.027143654 Converting the step to Cartesian space: Initial RMS(Int)= 0.0026489494 Transforming coordinates: Iter 0: RMS(Cart)= 0.0054301685 RMS(Int)= 0.8667020480 done Storing new coordinates .... done The predicted energy change is .... -0.000003526 Previously predicted energy change .... -0.000009517 Actually observed energy change .... -0.000010887 Ratio of predicted to observed change .... 1.144019997 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000108874 0.0000050000 NO RMS gradient 0.0000865264 0.0001000000 YES MAX gradient 0.0002907133 0.0003000000 YES RMS step 0.0026489494 0.0020000000 NO MAX step 0.0105347558 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.07 Max(Dihed) 0.60 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4154 0.000267 -0.0003 1.4151 2. B(N 2,C 1) 1.3951 0.000179 -0.0002 1.3949 3. B(C 3,N 0) 1.4285 -0.000069 0.0002 1.4286 4. B(C 4,C 3) 1.4414 0.000161 -0.0002 1.4412 5. B(C 5,C 4) 1.3945 0.000109 -0.0001 1.3943 6. B(C 5,N 2) 1.3730 0.000127 -0.0001 1.3729 7. B(N 6,C 4) 1.3877 0.000207 -0.0003 1.3875 8. B(C 7,N 6) 1.3668 -0.000010 0.0000 1.3668 9. B(N 8,C 7) 1.3363 0.000092 -0.0001 1.3362 10. B(N 8,C 5) 1.3585 0.000200 -0.0002 1.3583 11. B(O 10,C 1) 1.2232 -0.000291 0.0002 1.2234 12. B(O 11,C 3) 1.2320 -0.000270 0.0001 1.2322 13. B(C 12,H 9) 1.1056 -0.000090 0.0001 1.1057 14. B(C 12,N 6) 1.4529 -0.000186 0.0002 1.4530 15. B(C 13,N 0) 1.4602 0.000204 -0.0003 1.4599 16. B(H 14,C 7) 1.0983 -0.000007 0.0000 1.0983 17. B(H 15,C 13) 1.1073 -0.000033 0.0001 1.1075 18. B(H 16,C 13) 1.1074 -0.000054 0.0001 1.1075 19. B(H 17,C 13) 1.1037 -0.000003 -0.0000 1.1037 20. B(H 18,C 12) 1.1056 0.000152 -0.0001 1.1055 21. B(H 19,C 12) 1.1086 0.000044 -0.0001 1.1085 22. B(H 20,N 2) 1.0213 0.000041 -0.0001 1.0213 23. A(C 1,N 0,C 3) 127.34 0.000006 -0.01 127.33 24. A(C 3,N 0,C 13) 117.62 -0.000119 0.03 117.64 25. A(C 1,N 0,C 13) 115.04 0.000113 -0.02 115.02 26. A(N 0,C 1,N 2) 115.54 -0.000082 0.02 115.57 27. A(N 0,C 1,O 10) 122.08 0.000020 -0.00 122.08 28. A(N 2,C 1,O 10) 122.38 0.000062 -0.02 122.36 29. A(C 1,N 2,C 5) 122.08 0.000090 -0.04 122.03 30. A(C 5,N 2,H 20) 121.34 0.000074 -0.02 121.32 31. A(C 1,N 2,H 20) 116.58 -0.000166 0.07 116.65 32. A(C 4,C 3,O 11) 126.54 0.000057 -0.01 126.53 33. A(N 0,C 3,C 4) 111.08 0.000042 -0.01 111.08 34. A(N 0,C 3,O 11) 122.38 -0.000099 0.02 122.39 35. A(C 3,C 4,N 6) 131.33 0.000010 -0.00 131.33 36. A(C 3,C 4,C 5) 123.81 0.000038 -0.01 123.81 37. A(C 5,C 4,N 6) 104.83 -0.000050 0.01 104.84 38. A(N 2,C 5,C 4) 120.14 -0.000096 0.02 120.16 39. A(C 4,C 5,N 8) 112.13 -0.000028 0.00 112.13 40. A(N 2,C 5,N 8) 127.73 0.000124 -0.02 127.71 41. A(C 7,N 6,C 12) 127.96 -0.000043 0.00 127.97 42. A(C 4,N 6,C 12) 126.19 -0.000023 0.00 126.19 43. A(C 4,N 6,C 7) 105.80 0.000067 -0.01 105.79 44. A(N 6,C 7,N 8) 113.69 -0.000017 -0.01 113.68 45. A(N 8,C 7,H 14) 124.95 0.000018 -0.00 124.94 46. A(N 6,C 7,H 14) 121.36 -0.000001 0.01 121.37 47. A(C 5,N 8,C 7) 103.55 0.000028 0.00 103.55 48. A(N 6,C 12,H 18) 109.78 -0.000022 -0.01 109.77 49. A(N 6,C 12,H 9) 108.92 -0.000155 0.05 108.98 50. A(H 18,C 12,H 19) 107.84 0.000058 -0.03 107.81 51. A(H 9,C 12,H 19) 109.36 -0.000005 0.02 109.37 52. A(N 6,C 12,H 19) 110.80 0.000049 -0.01 110.79 53. A(H 9,C 12,H 18) 110.14 0.000079 -0.03 110.11 54. A(H 16,C 13,H 17) 110.61 -0.000016 0.04 110.65 55. A(H 15,C 13,H 17) 110.66 0.000057 -0.07 110.60 56. A(N 0,C 13,H 17) 107.20 -0.000021 0.01 107.21 57. A(H 15,C 13,H 16) 107.69 -0.000061 0.03 107.72 58. A(N 0,C 13,H 16) 110.33 0.000028 -0.02 110.31 59. A(N 0,C 13,H 15) 110.37 0.000014 0.01 110.38 60. D(O 10,C 1,N 0,C 3) 179.64 -0.000011 0.07 179.71 61. D(N 2,C 1,N 0,C 3) -0.30 -0.000006 -0.07 -0.37 62. D(O 10,C 1,N 0,C 13) 0.07 -0.000015 0.17 0.24 63. D(N 2,C 1,N 0,C 13) -179.87 -0.000010 0.02 -179.84 64. D(H 20,N 2,C 1,N 0) 179.33 -0.000023 0.22 179.55 65. D(H 20,N 2,C 1,O 10) -0.61 -0.000018 0.08 -0.53 66. D(C 5,N 2,C 1,O 10) -179.73 0.000069 -0.33 -180.06 67. D(C 5,N 2,C 1,N 0) 0.21 0.000064 -0.19 0.02 68. D(O 11,C 3,N 0,C 13) 0.47 0.000002 -0.02 0.46 69. D(O 11,C 3,N 0,C 1) -179.09 -0.000004 0.08 -179.01 70. D(C 4,C 3,N 0,C 1) 0.71 -0.000035 0.20 0.91 71. D(C 4,C 3,N 0,C 13) -179.73 -0.000030 0.10 -179.62 72. D(N 6,C 4,C 3,N 0) -179.07 0.000061 -0.28 -179.35 73. D(C 5,C 4,C 3,O 11) 178.68 -0.000011 0.05 178.73 74. D(C 5,C 4,C 3,N 0) -1.11 0.000022 -0.08 -1.19 75. D(N 6,C 4,C 3,O 11) 0.72 0.000028 -0.15 0.57 76. D(N 8,C 5,C 4,N 6) -0.15 -0.000004 0.01 -0.13 77. D(N 2,C 5,C 4,N 6) 179.55 -0.000000 -0.01 179.54 78. D(N 2,C 5,C 4,C 3) 1.14 0.000029 -0.17 0.97 79. D(N 8,C 5,N 2,H 20) -0.05 0.000020 -0.14 -0.19 80. D(N 8,C 5,N 2,C 1) 179.03 -0.000073 0.28 179.31 81. D(N 8,C 5,C 4,C 3) -178.56 0.000026 -0.15 -178.71 82. D(C 4,C 5,N 2,H 20) -179.70 0.000017 -0.11 -179.81 83. D(C 4,C 5,N 2,C 1) -0.62 -0.000077 0.30 -0.31 84. D(C 12,N 6,C 4,C 5) 177.82 -0.000037 0.08 177.90 85. D(C 12,N 6,C 4,C 3) -3.93 -0.000069 0.26 -3.67 86. D(C 7,N 6,C 4,C 5) 0.20 -0.000046 0.11 0.31 87. D(C 7,N 6,C 4,C 3) 178.44 -0.000078 0.29 178.73 88. D(H 14,C 7,N 6,C 4) 179.92 0.000025 -0.05 179.87 89. D(N 8,C 7,N 6,C 12) -177.77 0.000075 -0.17 -177.94 90. D(N 8,C 7,N 6,C 4) -0.20 0.000085 -0.19 -0.39 91. D(H 14,C 7,N 6,C 12) 2.35 0.000015 -0.02 2.33 92. D(C 5,N 8,C 7,H 14) 179.98 -0.000022 0.06 180.04 93. D(C 5,N 8,C 7,N 6) 0.11 -0.000085 0.20 0.31 94. D(C 7,N 8,C 5,C 4) 0.03 0.000053 -0.13 -0.10 95. D(C 7,N 8,C 5,N 2) -179.64 0.000050 -0.11 -179.75 96. D(H 19,C 12,N 6,C 4) -72.58 -0.000079 0.09 -72.48 97. D(H 18,C 12,N 6,C 7) -136.48 0.000023 0.02 -136.46 98. D(H 18,C 12,N 6,C 4) 46.42 0.000010 0.05 46.47 99. D(H 9,C 12,N 6,C 7) -15.82 0.000011 0.02 -15.80 100. D(H 9,C 12,N 6,C 4) 167.09 -0.000003 0.05 167.13 101. D(H 17,C 13,N 0,C 1) 179.44 0.000020 0.45 179.89 102. D(H 16,C 13,N 0,C 3) 120.34 0.000000 0.58 120.92 103. D(H 16,C 13,N 0,C 1) -60.05 0.000005 0.49 -59.55 104. D(H 15,C 13,N 0,C 3) -120.77 -0.000049 0.60 -120.16 105. D(H 15,C 13,N 0,C 1) 58.85 -0.000044 0.52 59.37 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.867 %) Internal coordinates : 0.000 s ( 1.030 %) B/P matrices and projection : 0.001 s (33.460 %) Hessian update/contruction : 0.000 s (10.648 %) Making the step : 0.001 s (28.664 %) Converting the step to Cartesian: 0.000 s ( 3.522 %) Storing new data : 0.000 s ( 1.246 %) Checking convergence : 0.000 s ( 1.788 %) Final printing : 0.001 s (18.748 %) Total time : 0.004 s Time for energy+gradient : 26.560 s Time for complete geometry iter : 26.591 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.539013 0.667521 -0.118950 C 1.711628 -0.731355 -0.245016 N 0.542276 -1.489808 -0.188978 C 0.310614 1.377101 0.049866 C -0.808492 0.470561 0.102823 C -0.692563 -0.913286 -0.022717 N -2.169412 0.702051 0.241941 C -2.762407 -0.528689 0.198571 N -1.898793 -1.535083 0.034602 H -3.892658 1.888208 0.289918 O 2.814924 -1.239106 -0.391788 O 0.263944 2.605569 0.132827 C -2.803436 1.993021 0.448657 C 2.769929 1.449855 -0.182682 H -3.851107 -0.642325 0.288745 H 3.284908 1.280568 -1.148396 H 3.461843 1.144403 0.626292 H 2.488217 2.511386 -0.073758 H -2.385630 2.732480 -0.259038 H -2.615592 2.363607 1.476371 H 0.647321 -2.501062 -0.285500 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908313 1.261433 -0.224783 1 C 6.0000 0 12.011 3.234508 -1.382061 -0.463012 2 N 7.0000 0 14.007 1.024753 -2.815329 -0.357117 3 C 6.0000 0 12.011 0.586976 2.602344 0.094232 4 C 6.0000 0 12.011 -1.527829 0.889232 0.194307 5 C 6.0000 0 12.011 -1.308755 -1.725861 -0.042928 6 N 7.0000 0 14.007 -4.099595 1.326683 0.457203 7 C 6.0000 0 12.011 -5.220193 -0.999078 0.375245 8 N 7.0000 0 14.007 -3.588198 -2.900887 0.065389 9 H 1.0000 0 1.008 -7.356058 3.568197 0.547866 10 O 8.0000 0 15.999 5.319436 -2.341572 -0.740371 11 O 8.0000 0 15.999 0.498781 4.923812 0.251006 12 C 6.0000 0 12.011 -5.297726 3.766264 0.847838 13 C 6.0000 0 12.011 5.234408 2.739830 -0.345218 14 H 1.0000 0 1.008 -7.277538 -1.213819 0.545649 15 H 1.0000 0 1.008 6.207577 2.419923 -2.170153 16 H 1.0000 0 1.008 6.541935 2.162608 1.183521 17 H 1.0000 0 1.008 4.702049 4.745831 -0.139383 18 H 1.0000 0 1.008 -4.508187 5.163640 -0.489511 19 H 1.0000 0 1.008 -4.942753 4.466570 2.789937 20 H 1.0000 0 1.008 1.223260 -4.726323 -0.539517 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415112546671 0.00000000 0.00000000 N 2 1 0 1.394910680148 115.57270699 0.00000000 C 1 2 3 1.428623739700 127.32963641 359.62500290 C 4 1 2 1.441186198693 111.07567261 0.90942723 C 3 2 1 1.372897630281 122.04169448 0.00000000 N 5 4 1 1.387459869271 131.33035756 180.64959862 C 7 5 4 1.366837662985 105.79124961 178.72662474 N 8 7 5 1.336242511758 113.68193533 359.60164828 H 7 5 4 2.092570024467 154.77320759 11.45795667 O 2 1 3 1.223362733833 122.07166531 180.08115360 O 4 1 2 1.232150368344 122.39330231 180.98975084 C 10 7 5 1.105707260715 41.04400429 335.05923590 C 1 2 3 1.459884625168 115.02424034 180.15008554 H 8 7 5 1.098322181049 121.37249488 179.86540321 H 14 1 2 1.107458881129 110.37901221 59.36657774 H 14 1 2 1.107467820680 110.30937516 300.44502001 H 14 1 2 1.103663364418 107.21170002 179.89312766 H 13 10 7 1.105528842009 110.10816469 120.45496168 H 13 10 7 1.108519714565 109.37295416 238.74659958 H 3 2 1 1.021267033801 116.63950206 179.54334952 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674175161883 0.00000000 0.00000000 N 2 1 0 2.635999166761 115.57270699 0.00000000 C 1 2 3 2.699707616451 127.32963641 359.62500290 C 4 1 2 2.723447223517 111.07567261 0.90942723 C 3 2 1 2.594400531141 122.04169448 0.00000000 N 5 4 1 2.621919174728 131.33035756 180.64959862 C 7 5 4 2.582948852571 105.79124961 178.72662474 N 8 7 5 2.525132395726 113.68193533 359.60164828 H 7 5 4 3.954384262296 154.77320759 11.45795667 O 2 1 3 2.311820529389 122.07166531 180.08115360 O 4 1 2 2.328426751980 122.39330231 180.98975084 C 10 7 5 2.089483907040 41.04400429 335.05923590 C 1 2 3 2.758782128690 115.02424034 180.15008554 H 8 7 5 2.075528128994 121.37249488 179.86540321 H 14 1 2 2.092793989912 110.37901221 59.36657774 H 14 1 2 2.092810883215 110.30937516 300.44502001 H 14 1 2 2.085621502792 107.21170002 179.89312766 H 13 10 7 2.089146744548 110.10816469 120.45496168 H 13 10 7 2.094798674581 109.37295416 238.74659958 H 3 2 1 1.929915003486 116.63950206 179.54334952 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11757 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.399269168321 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.311e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103847 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 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: 44.1 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: 15.9 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 -639.8894374001013148 0.00e+00 7.45e-05 2.24e-03 2.10e-04 1.7 *** Restarting incremental Fock matrix formation *** 2 -639.8894836552035486 -4.63e-05 3.34e-05 6.55e-04 1.81e-04 1.7 3 -639.8894867863148193 -3.13e-06 2.62e-05 9.30e-04 1.66e-04 1.4 4 -639.8894847015853884 2.08e-06 2.06e-05 6.25e-04 3.32e-04 1.5 5 -639.8894873353215189 -2.63e-06 6.17e-06 2.12e-04 2.44e-05 1.4 6 -639.8894872053729159 1.30e-07 4.53e-06 1.71e-04 8.24e-05 1.4 7 -639.8894873584470133 -1.53e-07 2.48e-06 8.42e-05 1.29e-05 1.4 8 -639.8894873454435128 1.30e-08 1.59e-06 5.81e-05 2.06e-05 1.4 9 -639.8894873623089552 -1.69e-08 5.23e-07 1.31e-05 2.03e-06 1.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88948735975123 Eh -17412.27817 eV Components: Nuclear Repulsion : 806.39926916832133 Eh 21943.23969 eV Electronic Energy : -1446.28875652807255 Eh -39355.51786 eV One Electron Energy: -2470.77354932964363 Eh -67233.16635 eV Two Electron Energy: 1024.48479280157107 Eh 27877.64848 eV Virial components: Potential Energy : -1273.72915605904336 Eh -34659.93241 eV Kinetic Energy : 633.83966869929202 Eh 17247.65424 eV Virial Ratio : 2.00954471447468 DFT components: N(Alpha) : 47.000061584046 electrons N(Beta) : 47.000061584046 electrons N(Total) : 94.000123168092 electrons E(X) : -81.786407316224 Eh E(C) : -3.209200966182 Eh E(XC) : -84.995608282406 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.6865e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3127e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.2284e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4820e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0282e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.5428e-06 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: 25.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025386324 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914873683721 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) XC gradient ... done ( 9.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335302 0.000125239 -0.000022322 2 C : 0.000339859 -0.000236671 -0.000050725 3 N : 0.000146320 -0.000394529 -0.000042906 4 C : 0.000169470 0.000349224 0.000006491 5 C : -0.000348093 -0.000106501 0.000023694 6 C : -0.000553828 -0.000179649 0.000037838 7 N : -0.000342610 -0.000019706 0.000030259 8 C : 0.000078419 -0.000160849 -0.000020745 9 N : -0.000294836 -0.000388449 -0.000004892 10 H : -0.000078578 0.000074725 0.000008677 11 O : 0.000347627 -0.000272381 -0.000054576 12 O : 0.000132962 0.000521110 0.000016022 13 C : -0.000402392 0.000366121 0.000078735 14 C : 0.000421446 0.000255627 -0.000021449 15 H : -0.000087919 -0.000060430 0.000002110 16 H : 0.000096780 0.000043139 -0.000034271 17 H : 0.000102020 0.000038972 0.000021180 18 H : 0.000066507 0.000072413 -0.000000918 19 H : -0.000087131 0.000098224 -0.000005162 20 H : -0.000092512 0.000090038 0.000055756 21 H : 0.000051188 -0.000215668 -0.000022798 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 ... 0.0016347043 RMS gradient ... 0.0002059534 MAX gradient ... 0.0005538282 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000041246 0.000052647 0.000140838 2 C : 0.000087056 -0.000053111 -0.000417125 3 N : -0.000059506 -0.000089990 0.000212828 4 C : -0.000032702 0.000063382 -0.000160509 5 C : 0.000022482 -0.000036465 0.000197850 6 C : -0.000037805 0.000007498 0.000045546 7 N : 0.000006053 0.000041762 -0.000235140 8 C : -0.000001300 0.000015585 0.000272047 9 N : 0.000018042 0.000045865 -0.000214358 10 H : 0.000000812 0.000006957 0.000011325 11 O : -0.000104509 0.000024729 0.000150246 12 O : -0.000011369 -0.000044827 0.000045845 13 C : -0.000007021 -0.000087443 0.000045459 14 C : -0.000031935 0.000090951 -0.000051412 15 H : 0.000004612 -0.000002102 0.000001514 16 H : -0.000003957 -0.000048708 0.000019980 17 H : 0.000029763 -0.000007399 0.000013263 18 H : 0.000014456 -0.000041044 0.000022207 19 H : 0.000049988 0.000056832 -0.000073037 20 H : -0.000025096 -0.000013657 0.000013334 21 H : 0.000040690 0.000018540 -0.000040700 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000929903 0.0001039556 -0.0003476456 Norm of the Cartesian gradient ... 0.0007765204 RMS gradient ... 0.0000978324 MAX gradient ... 0.0004171254 ------- TIMINGS ------- Total SCF gradient time .... 12.784 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.434 sec ( 3.4%) RI-J Coulomb gradient .... 2.537 sec ( 19.8%) XC gradient .... 9.762 sec ( 76.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914873684 Eh Current gradient norm .... 0.000776520 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 .... 0.999907238 Lowest eigenvalues of augmented Hessian: -0.000002522 0.001276598 0.006207897 0.009535153 0.014602788 Length of the computed step .... 0.013621667 The final length of the internal step .... 0.013621667 Converting the step to Cartesian space: Initial RMS(Int)= 0.0013293385 Transforming coordinates: Iter 0: RMS(Cart)= 0.0012569404 RMS(Int)= 0.0013291437 done Storing new coordinates .... done The predicted energy change is .... -0.000001261 Previously predicted energy change .... -0.000003526 Actually observed energy change .... -0.000003052 Ratio of predicted to observed change .... 0.865608031 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000030519 0.0000050000 YES RMS gradient 0.0000362632 0.0001000000 YES MAX gradient 0.0001221212 0.0003000000 YES RMS step 0.0013293385 0.0020000000 YES MAX step 0.0044016044 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.04 Max(Dihed) 0.25 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4151 0.000070 -0.0001 1.4150 2. B(N 2,C 1) 1.3949 0.000034 -0.0001 1.3948 3. B(C 3,N 0) 1.4286 0.000016 0.0001 1.4287 4. B(C 4,C 3) 1.4412 -0.000003 -0.0000 1.4412 5. B(C 5,C 4) 1.3944 -0.000006 -0.0000 1.3943 6. B(C 5,N 2) 1.3729 0.000005 -0.0000 1.3729 7. B(N 6,C 4) 1.3875 -0.000027 -0.0000 1.3874 8. B(C 7,N 6) 1.3668 -0.000025 0.0000 1.3669 9. B(N 8,C 7) 1.3362 0.000003 0.0000 1.3362 10. B(N 8,C 5) 1.3583 -0.000037 -0.0000 1.3583 11. B(O 10,C 1) 1.2234 -0.000122 0.0001 1.2234 12. B(O 11,C 3) 1.2322 -0.000041 0.0000 1.2322 13. B(C 12,H 9) 1.1057 -0.000001 0.0000 1.1057 14. B(C 12,N 6) 1.4530 -0.000050 0.0001 1.4531 15. B(C 13,N 0) 1.4599 0.000007 -0.0001 1.4598 16. B(H 14,C 7) 1.0983 -0.000005 0.0000 1.0983 17. B(H 15,C 13) 1.1075 -0.000014 0.0000 1.1075 18. B(H 16,C 13) 1.1075 0.000030 -0.0000 1.1074 19. B(H 17,C 13) 1.1037 -0.000037 0.0000 1.1037 20. B(H 18,C 12) 1.1055 0.000101 -0.0002 1.1053 21. B(H 19,C 12) 1.1085 0.000002 -0.0000 1.1085 22. B(H 20,N 2) 1.0213 -0.000011 0.0000 1.0213 23. A(C 1,N 0,C 3) 127.33 -0.000033 0.01 127.34 24. A(C 3,N 0,C 13) 117.64 0.000030 -0.02 117.63 25. A(C 1,N 0,C 13) 115.02 0.000003 0.01 115.04 26. A(N 0,C 1,N 2) 115.57 0.000022 -0.02 115.56 27. A(N 0,C 1,O 10) 122.07 0.000004 0.01 122.08 28. A(N 2,C 1,O 10) 122.36 -0.000026 0.00 122.36 29. A(C 1,N 2,C 5) 122.04 -0.000021 -0.00 122.04 30. A(C 5,N 2,H 20) 121.32 0.000058 -0.04 121.28 31. A(C 1,N 2,H 20) 116.64 -0.000038 0.04 116.68 32. A(C 4,C 3,O 11) 126.53 -0.000021 0.01 126.54 33. A(N 0,C 3,C 4) 111.08 -0.000005 -0.00 111.07 34. A(N 0,C 3,O 11) 122.39 0.000026 -0.01 122.38 35. A(C 3,C 4,N 6) 131.33 -0.000034 0.01 131.34 36. A(C 3,C 4,C 5) 123.81 0.000038 -0.01 123.80 37. A(C 5,C 4,N 6) 104.84 -0.000004 0.00 104.84 38. A(N 2,C 5,C 4) 120.16 -0.000002 0.01 120.17 39. A(C 4,C 5,N 8) 112.13 -0.000002 0.00 112.13 40. A(N 2,C 5,N 8) 127.71 0.000004 -0.01 127.70 41. A(C 7,N 6,C 12) 127.97 -0.000019 0.00 127.97 42. A(C 4,N 6,C 12) 126.19 0.000005 0.00 126.19 43. A(C 4,N 6,C 7) 105.79 0.000012 -0.00 105.79 44. A(N 6,C 7,N 8) 113.68 -0.000016 0.00 113.68 45. A(N 8,C 7,H 14) 124.94 0.000001 -0.01 124.94 46. A(N 6,C 7,H 14) 121.37 0.000015 0.01 121.38 47. A(C 5,N 8,C 7) 103.55 0.000008 -0.00 103.55 48. A(N 6,C 12,H 18) 109.77 -0.000015 0.00 109.78 49. A(N 6,C 12,H 9) 108.98 0.000001 0.01 108.98 50. A(H 18,C 12,H 19) 107.81 0.000035 -0.00 107.80 51. A(H 9,C 12,H 19) 109.37 -0.000028 0.01 109.38 52. A(N 6,C 12,H 19) 110.79 -0.000001 0.00 110.79 53. A(H 9,C 12,H 18) 110.11 0.000009 -0.02 110.09 54. A(H 16,C 13,H 17) 110.65 -0.000018 -0.00 110.65 55. A(H 15,C 13,H 17) 110.60 0.000041 -0.04 110.55 56. A(N 0,C 13,H 17) 107.21 0.000012 0.02 107.23 57. A(H 15,C 13,H 16) 107.72 -0.000009 0.03 107.74 58. A(N 0,C 13,H 16) 110.31 0.000011 0.00 110.31 59. A(N 0,C 13,H 15) 110.38 -0.000037 -0.01 110.37 60. D(O 10,C 1,N 0,C 3) 179.71 0.000049 0.07 179.77 61. D(N 2,C 1,N 0,C 3) -0.37 -0.000066 0.20 -0.18 62. D(O 10,C 1,N 0,C 13) 0.23 0.000064 -0.05 0.19 63. D(N 2,C 1,N 0,C 13) -179.85 -0.000051 0.09 -179.76 64. D(H 20,N 2,C 1,N 0) 179.54 0.000021 0.12 179.66 65. D(H 20,N 2,C 1,O 10) -0.54 -0.000095 0.25 -0.29 66. D(C 5,N 2,C 1,O 10) 179.93 -0.000061 -0.07 179.86 67. D(C 5,N 2,C 1,N 0) 0.02 0.000055 -0.20 -0.19 68. D(O 11,C 3,N 0,C 13) 0.45 -0.000011 0.01 0.46 69. D(O 11,C 3,N 0,C 1) -179.01 0.000004 -0.10 -179.11 70. D(C 4,C 3,N 0,C 1) 0.91 0.000047 -0.16 0.75 71. D(C 4,C 3,N 0,C 13) -179.63 0.000031 -0.04 -179.67 72. D(N 6,C 4,C 3,N 0) -179.35 0.000013 -0.14 -179.49 73. D(C 5,C 4,C 3,O 11) 178.73 0.000027 0.07 178.80 74. D(C 5,C 4,C 3,N 0) -1.18 -0.000018 0.13 -1.05 75. D(N 6,C 4,C 3,O 11) 0.57 0.000058 -0.19 0.37 76. D(N 8,C 5,C 4,N 6) -0.13 -0.000000 0.02 -0.11 77. D(N 2,C 5,C 4,N 6) 179.55 -0.000012 0.05 179.59 78. D(N 2,C 5,C 4,C 3) 0.97 0.000012 -0.16 0.81 79. D(N 8,C 5,N 2,H 20) -0.19 -0.000010 -0.11 -0.30 80. D(N 8,C 5,N 2,C 1) 179.31 -0.000046 0.22 179.54 81. D(N 8,C 5,C 4,C 3) -178.71 0.000025 -0.19 -178.90 82. D(C 4,C 5,N 2,H 20) -179.82 0.000005 -0.14 -179.96 83. D(C 4,C 5,N 2,C 1) -0.31 -0.000031 0.19 -0.12 84. D(C 12,N 6,C 4,C 5) 177.90 0.000017 -0.04 177.86 85. D(C 12,N 6,C 4,C 3) -3.68 -0.000009 0.19 -3.48 86. D(C 7,N 6,C 4,C 5) 0.30 0.000056 -0.09 0.22 87. D(C 7,N 6,C 4,C 3) 178.73 0.000030 0.14 178.87 88. D(H 14,C 7,N 6,C 4) 179.87 -0.000015 0.03 179.90 89. D(N 8,C 7,N 6,C 12) -177.94 -0.000059 0.08 -177.86 90. D(N 8,C 7,N 6,C 4) -0.40 -0.000098 0.13 -0.27 91. D(H 14,C 7,N 6,C 12) 2.33 0.000024 -0.01 2.31 92. D(C 5,N 8,C 7,H 14) -179.97 0.000009 -0.03 -179.99 93. D(C 5,N 8,C 7,N 6) 0.31 0.000095 -0.11 0.19 94. D(C 7,N 8,C 5,C 4) -0.10 -0.000056 0.06 -0.04 95. D(C 7,N 8,C 5,N 2) -179.75 -0.000042 0.03 -179.72 96. D(H 19,C 12,N 6,C 4) -72.48 -0.000018 0.00 -72.48 97. D(H 18,C 12,N 6,C 7) -136.46 -0.000032 0.05 -136.41 98. D(H 18,C 12,N 6,C 4) 46.47 0.000014 -0.00 46.47 99. D(H 9,C 12,N 6,C 7) -15.80 -0.000029 0.04 -15.76 100. D(H 9,C 12,N 6,C 4) 167.13 0.000018 -0.02 167.12 101. D(H 17,C 13,N 0,C 1) 179.89 0.000009 -0.01 179.89 102. D(H 16,C 13,N 0,C 3) 120.92 0.000016 -0.09 120.83 103. D(H 16,C 13,N 0,C 1) -59.55 0.000002 0.01 -59.55 104. D(H 15,C 13,N 0,C 3) -120.16 -0.000012 -0.06 -120.22 105. D(H 15,C 13,N 0,C 1) 59.37 -0.000026 0.03 59.40 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.128 %) Internal coordinates : 0.000 s ( 1.053 %) B/P matrices and projection : 0.001 s (32.256 %) Hessian update/contruction : 0.000 s (11.103 %) Making the step : 0.001 s (30.326 %) Converting the step to Cartesian: 0.000 s ( 3.083 %) Storing new data : 0.000 s ( 1.404 %) Checking convergence : 0.000 s ( 1.554 %) Final printing : 0.001 s (18.070 %) Total time : 0.004 s Time for energy+gradient : 29.407 s Time for complete geometry iter : 29.441 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538994 0.667358 -0.119558 C 1.711798 -0.731549 -0.244339 N 0.542174 -1.489637 -0.190887 C 0.310657 1.377089 0.049505 C -0.808672 0.470790 0.100602 C -0.692560 -0.913076 -0.024111 N -2.169404 0.702076 0.241639 C -2.762326 -0.528715 0.198177 N -1.898561 -1.535127 0.035126 H -3.892828 1.888204 0.291687 O 2.815176 -1.239497 -0.390307 O 0.264380 2.605544 0.133079 C -2.803382 1.993018 0.449110 C 2.769769 1.449840 -0.182500 H -3.850947 -0.642627 0.289044 H 3.285478 1.280329 -1.147827 H 3.460878 1.145088 0.627374 H 2.488126 2.511556 -0.074831 H -2.386807 2.732388 -0.259084 H -2.614134 2.363774 1.476479 H 0.646715 -2.501211 -0.284586 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908276 1.261124 -0.225932 1 C 6.0000 0 12.011 3.234830 -1.382427 -0.461733 2 N 7.0000 0 14.007 1.024561 -2.815006 -0.360724 3 C 6.0000 0 12.011 0.587057 2.602322 0.093551 4 C 6.0000 0 12.011 -1.528168 0.889665 0.190110 5 C 6.0000 0 12.011 -1.308748 -1.725463 -0.045563 6 N 7.0000 0 14.007 -4.099579 1.326732 0.456631 7 C 6.0000 0 12.011 -5.220040 -0.999127 0.374500 8 N 7.0000 0 14.007 -3.587760 -2.900970 0.066379 9 H 1.0000 0 1.008 -7.356379 3.568188 0.551208 10 O 8.0000 0 15.999 5.319911 -2.342311 -0.737574 11 O 8.0000 0 15.999 0.499607 4.923764 0.251483 12 C 6.0000 0 12.011 -5.297624 3.766259 0.848696 13 C 6.0000 0 12.011 5.234105 2.739800 -0.344875 14 H 1.0000 0 1.008 -7.277234 -1.214389 0.546214 15 H 1.0000 0 1.008 6.208654 2.419471 -2.169079 16 H 1.0000 0 1.008 6.540111 2.163903 1.185565 17 H 1.0000 0 1.008 4.701878 4.746153 -0.141411 18 H 1.0000 0 1.008 -4.510411 5.163466 -0.489598 19 H 1.0000 0 1.008 -4.939998 4.466885 2.790141 20 H 1.0000 0 1.008 1.222115 -4.726603 -0.537789 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415052004010 0.00000000 0.00000000 N 2 1 0 1.394838635725 115.56365380 0.00000000 C 1 2 3 1.428674686717 127.33956747 359.82148770 C 4 1 2 1.441140530748 111.07368380 0.75208502 C 3 2 1 1.372881957136 122.04363615 359.81255377 N 5 4 1 1.387434795243 131.33942264 180.51652108 C 7 5 4 1.366855466128 105.78919535 178.87053791 N 8 7 5 1.336241501628 113.68241962 359.73065325 H 7 5 4 2.092748390920 154.76754827 11.66373655 O 2 1 3 1.223421625145 122.08029983 179.94921206 O 4 1 2 1.232163268932 122.38445394 180.88692142 C 10 7 5 1.105740435317 41.03957045 335.03260022 C 1 2 3 1.459811076430 115.03291065 180.23716346 H 8 7 5 1.098329044133 121.37989821 179.90361089 H 14 1 2 1.107495499027 110.37330735 59.40195289 H 14 1 2 1.107429397956 110.31104248 300.45152597 H 14 1 2 1.103701316863 107.23403316 179.88764645 H 13 10 7 1.105324450282 110.09126723 120.45420753 H 13 10 7 1.108494863665 109.38192816 238.73528945 H 3 2 1 1.021268678470 116.67851021 179.66194230 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674060752835 0.00000000 0.00000000 N 2 1 0 2.635863022533 115.56365380 0.00000000 C 1 2 3 2.699803892361 127.33956747 359.82148770 C 4 1 2 2.723360923609 111.07368380 0.75208502 C 3 2 1 2.594370913188 122.04363615 359.81255377 N 5 4 1 2.621871791683 131.33942264 180.51652108 C 7 5 4 2.582982495635 105.78919535 178.87053791 N 8 7 5 2.525130486857 113.68241962 359.73065325 H 7 5 4 3.954721326044 154.76754827 11.66373655 O 2 1 3 2.311931817841 122.08029983 179.94921206 O 4 1 2 2.328451130558 122.38445394 180.88692142 C 10 7 5 2.089546597953 41.03957045 335.03260022 C 1 2 3 2.758643141717 115.03291065 180.23716346 H 8 7 5 2.075541098344 121.37989821 179.90361089 H 14 1 2 2.092863187712 110.37330735 59.40195289 H 14 1 2 2.092738274791 110.31104248 300.45152597 H 14 1 2 2.085693222520 107.23403316 179.88764645 H 13 10 7 2.088760500160 110.09126723 120.45420753 H 13 10 7 2.094751713184 109.38192816 238.73528945 H 3 2 1 1.929918111459 116.67851021 179.66194230 ------------------------------------------------------------------------------ ___ / \ - 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11757 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.401415328407 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.304e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103846 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 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 -639.8894815909981162 0.00e+00 5.92e-05 1.82e-03 5.67e-05 2.1 *** Restarting incremental Fock matrix formation *** 2 -639.8894881711404423 -6.58e-06 1.87e-05 5.09e-04 5.30e-05 2.1 3 -639.8894886121689751 -4.41e-07 8.59e-06 2.62e-04 3.40e-05 1.5 4 -639.8894884287254854 1.83e-07 6.84e-06 1.95e-04 8.56e-05 1.5 5 -639.8894886538593028 -2.25e-07 1.93e-06 5.66e-05 7.00e-06 1.5 6 -639.8894886407441618 1.31e-08 1.24e-06 3.64e-05 2.32e-05 1.5 7 -639.8894886538706714 -1.31e-08 9.45e-07 3.61e-05 4.92e-06 1.2 8 -639.8894886501651627 3.71e-09 5.42e-07 1.44e-05 6.01e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88948865416398 Eh -17412.27821 eV Components: Nuclear Repulsion : 806.40141532840687 Eh 21943.29809 eV Electronic Energy : -1446.29090398257085 Eh -39355.57630 eV One Electron Energy: -2470.77780721205909 Eh -67233.28221 eV Two Electron Energy: 1024.48690322948823 Eh 27877.70591 eV Virial components: Potential Energy : -1273.72942051945847 Eh -34659.93961 eV Kinetic Energy : 633.83993186529460 Eh 17247.66140 eV Virial Ratio : 2.00954429736080 DFT components: N(Alpha) : 47.000061724351 electrons N(Beta) : 47.000061724351 electrons N(Total) : 94.000123448703 electrons E(X) : -81.786495308606 Eh E(C) : -3.209205730614 Eh E(XC) : -84.995701039220 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.7055e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4427e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.4248e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 7.9156e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.0120e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3178e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025386360 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914875014509 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) XC gradient ... done ( 8.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000335245 0.000125195 -0.000022488 2 C : 0.000339885 -0.000236718 -0.000050382 3 N : 0.000146306 -0.000394416 -0.000043842 4 C : 0.000169522 0.000349189 0.000006410 5 C : -0.000348285 -0.000106580 0.000023391 6 C : -0.000554112 -0.000179537 0.000037808 7 N : -0.000342587 -0.000019737 0.000030197 8 C : 0.000078790 -0.000160780 -0.000021103 9 N : -0.000294807 -0.000388437 -0.000004762 10 H : -0.000078557 0.000074718 0.000008761 11 O : 0.000347651 -0.000272459 -0.000054232 12 O : 0.000133103 0.000521089 0.000016117 13 C : -0.000402421 0.000366095 0.000078942 14 C : 0.000421414 0.000255704 -0.000021321 15 H : -0.000087903 -0.000060441 0.000002151 16 H : 0.000096808 0.000043152 -0.000034245 17 H : 0.000102030 0.000038977 0.000021240 18 H : 0.000066486 0.000072411 -0.000000918 19 H : -0.000087168 0.000098251 -0.000005164 20 H : -0.000092505 0.000090045 0.000055822 21 H : 0.000051107 -0.000215722 -0.000022381 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 ... 0.0016348447 RMS gradient ... 0.0002059711 MAX gradient ... 0.0005541121 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000059545 -0.000017223 0.000025035 2 C : 0.000014268 -0.000010671 -0.000102513 3 N : 0.000028225 -0.000034583 0.000034535 4 C : -0.000048647 0.000029884 -0.000019701 5 C : -0.000000510 -0.000047272 0.000022409 6 C : -0.000037547 0.000021968 -0.000000293 7 N : 0.000068030 0.000009148 -0.000068328 8 C : -0.000013283 0.000040466 0.000022671 9 N : 0.000049996 0.000018417 0.000015195 10 H : -0.000019757 0.000025779 -0.000011131 11 O : -0.000042988 -0.000023887 0.000036403 12 O : 0.000024014 -0.000012546 0.000003310 13 C : 0.000040011 0.000003495 0.000034488 14 C : -0.000087773 0.000041366 0.000029437 15 H : 0.000000061 -0.000017207 -0.000005009 16 H : -0.000023068 -0.000001542 -0.000018661 17 H : -0.000007487 -0.000006219 0.000018898 18 H : 0.000050629 0.000002129 -0.000022014 19 H : -0.000010547 -0.000029053 0.000011648 20 H : -0.000019889 0.000000290 -0.000002378 21 H : -0.000023282 0.000007259 -0.000004000 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000939407 0.0001015769 -0.0003410760 Norm of the Cartesian gradient ... 0.0002590352 RMS gradient ... 0.0000326354 MAX gradient ... 0.0001025132 ------- TIMINGS ------- Total SCF gradient time .... 11.459 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.403 sec ( 3.5%) RI-J Coulomb gradient .... 2.260 sec ( 19.7%) XC gradient .... 8.710 sec ( 76.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 21 Number of internal coordinates .... 105 Current Energy .... -639.914875015 Eh Current gradient norm .... 0.000259035 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 .... 0.999975822 Lowest eigenvalues of augmented Hessian: -0.000000264 0.001290896 0.006080239 0.009525558 0.014470355 Length of the computed step .... 0.006953949 The final length of the internal step .... 0.006953949 Converting the step to Cartesian space: Initial RMS(Int)= 0.0006786359 Transforming coordinates: Iter 0: RMS(Cart)= 0.0012321676 RMS(Int)= 0.6128977743 done Storing new coordinates .... done The predicted energy change is .... -0.000000132 Previously predicted energy change .... -0.000001261 Actually observed energy change .... -0.000001331 Ratio of predicted to observed change .... 1.055065077 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000013308 0.0000050000 YES RMS gradient 0.0000204187 0.0001000000 YES MAX gradient 0.0000806336 0.0003000000 YES RMS step 0.0006786359 0.0020000000 YES MAX step 0.0030115388 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.17 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) 1.4151 0.000049 -0.0001 1.4150 2. B(N 2,C 1) 1.3948 -0.000012 -0.0000 1.3948 3. B(C 3,N 0) 1.4287 -0.000004 -0.0000 1.4287 4. B(C 4,C 3) 1.4411 -0.000026 0.0000 1.4412 5. B(C 5,C 4) 1.3943 -0.000029 0.0000 1.3943 6. B(C 5,N 2) 1.3729 -0.000010 0.0000 1.3729 7. B(N 6,C 4) 1.3874 -0.000038 0.0000 1.3875 8. B(C 7,N 6) 1.3669 -0.000011 0.0000 1.3669 9. B(N 8,C 7) 1.3362 -0.000001 -0.0000 1.3362 10. B(N 8,C 5) 1.3583 -0.000053 0.0000 1.3583 11. B(O 10,C 1) 1.2234 -0.000033 0.0000 1.2234 12. B(O 11,C 3) 1.2322 -0.000013 0.0000 1.2322 13. B(C 12,H 9) 1.1057 0.000021 -0.0000 1.1057 14. B(C 12,N 6) 1.4531 0.000002 0.0000 1.4531 15. B(C 13,N 0) 1.4598 -0.000035 0.0000 1.4598 16. B(H 14,C 7) 1.0983 0.000000 0.0000 1.0983 17. B(H 15,C 13) 1.1075 0.000003 0.0000 1.1075 18. B(H 16,C 13) 1.1074 0.000011 -0.0000 1.1074 19. B(H 17,C 13) 1.1037 -0.000010 0.0000 1.1037 20. B(H 18,C 12) 1.1053 -0.000033 0.0000 1.1054 21. B(H 19,C 12) 1.1085 -0.000007 0.0000 1.1085 22. B(H 20,N 2) 1.0213 -0.000010 0.0000 1.0213 23. A(C 1,N 0,C 3) 127.34 -0.000002 0.00 127.34 24. A(C 3,N 0,C 13) 117.63 -0.000052 0.01 117.63 25. A(C 1,N 0,C 13) 115.03 0.000054 -0.01 115.02 26. A(N 0,C 1,N 2) 115.56 -0.000007 -0.00 115.56 27. A(N 0,C 1,O 10) 122.08 0.000044 -0.01 122.08 28. A(N 2,C 1,O 10) 122.36 -0.000037 0.01 122.36 29. A(C 1,N 2,C 5) 122.04 -0.000012 0.00 122.04 30. A(C 5,N 2,H 20) 121.28 -0.000012 0.00 121.28 31. A(C 1,N 2,H 20) 116.68 0.000024 -0.00 116.68 32. A(C 4,C 3,O 11) 126.54 0.000030 -0.00 126.54 33. A(N 0,C 3,C 4) 111.07 -0.000011 0.00 111.07 34. A(N 0,C 3,O 11) 122.38 -0.000019 0.00 122.39 35. A(C 3,C 4,N 6) 131.34 -0.000022 0.00 131.34 36. A(C 3,C 4,C 5) 123.80 0.000014 -0.00 123.80 37. A(C 5,C 4,N 6) 104.85 0.000008 -0.00 104.84 38. A(N 2,C 5,C 4) 120.17 0.000017 -0.00 120.17 39. A(C 4,C 5,N 8) 112.13 0.000004 0.00 112.13 40. A(N 2,C 5,N 8) 127.70 -0.000021 0.00 127.70 41. A(C 7,N 6,C 12) 127.97 -0.000012 0.00 127.97 42. A(C 4,N 6,C 12) 126.19 0.000015 -0.00 126.19 43. A(C 4,N 6,C 7) 105.79 -0.000003 -0.00 105.79 44. A(N 6,C 7,N 8) 113.68 -0.000013 0.00 113.68 45. A(N 8,C 7,H 14) 124.94 -0.000016 0.00 124.94 46. A(N 6,C 7,H 14) 121.38 0.000029 -0.01 121.37 47. A(C 5,N 8,C 7) 103.55 0.000004 -0.00 103.55 48. A(N 6,C 12,H 18) 109.78 -0.000020 0.00 109.78 49. A(N 6,C 12,H 9) 108.99 0.000027 -0.00 108.98 50. A(H 18,C 12,H 19) 107.80 0.000013 -0.00 107.80 51. A(H 9,C 12,H 19) 109.38 -0.000022 0.00 109.39 52. A(N 6,C 12,H 19) 110.79 0.000016 -0.00 110.79 53. A(H 9,C 12,H 18) 110.09 -0.000014 0.00 110.10 54. A(H 16,C 13,H 17) 110.65 -0.000015 0.01 110.66 55. A(H 15,C 13,H 17) 110.55 -0.000031 -0.01 110.55 56. A(N 0,C 13,H 17) 107.23 0.000081 -0.02 107.22 57. A(H 15,C 13,H 16) 107.74 0.000027 -0.01 107.74 58. A(N 0,C 13,H 16) 110.31 -0.000023 -0.00 110.31 59. A(N 0,C 13,H 15) 110.37 -0.000042 0.02 110.39 60. D(O 10,C 1,N 0,C 3) 179.77 0.000014 -0.01 179.76 61. D(N 2,C 1,N 0,C 3) -0.18 -0.000015 0.02 -0.15 62. D(O 10,C 1,N 0,C 13) 0.19 0.000016 -0.02 0.17 63. D(N 2,C 1,N 0,C 13) -179.76 -0.000013 0.02 -179.74 64. D(H 20,N 2,C 1,N 0) 179.66 0.000008 0.00 179.67 65. D(H 20,N 2,C 1,O 10) -0.29 -0.000021 0.04 -0.24 66. D(C 5,N 2,C 1,O 10) 179.86 -0.000015 0.02 179.88 67. D(C 5,N 2,C 1,N 0) -0.19 0.000014 -0.02 -0.21 68. D(O 11,C 3,N 0,C 13) 0.46 -0.000000 0.00 0.47 69. D(O 11,C 3,N 0,C 1) -179.11 0.000002 -0.00 -179.11 70. D(C 4,C 3,N 0,C 1) 0.75 0.000008 -0.02 0.74 71. D(C 4,C 3,N 0,C 13) -179.67 0.000006 -0.01 -179.68 72. D(N 6,C 4,C 3,N 0) -179.48 0.000004 -0.02 -179.50 73. D(C 5,C 4,C 3,O 11) 178.81 0.000007 -0.01 178.80 74. D(C 5,C 4,C 3,N 0) -1.05 0.000001 0.01 -1.05 75. D(N 6,C 4,C 3,O 11) 0.37 0.000010 -0.03 0.34 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000006 0.01 -0.10 77. D(N 2,C 5,C 4,N 6) 179.59 -0.000004 0.01 179.61 78. D(N 2,C 5,C 4,C 3) 0.81 -0.000001 -0.01 0.80 79. D(N 8,C 5,N 2,H 20) -0.30 0.000002 -0.01 -0.32 80. D(N 8,C 5,N 2,C 1) 179.54 -0.000004 0.01 179.55 81. D(N 8,C 5,C 4,C 3) -178.90 -0.000003 -0.00 -178.90 82. D(C 4,C 5,N 2,H 20) -179.96 -0.000001 -0.01 -179.97 83. D(C 4,C 5,N 2,C 1) -0.12 -0.000006 0.01 -0.10 84. D(C 12,N 6,C 4,C 5) 177.86 -0.000007 0.01 177.88 85. D(C 12,N 6,C 4,C 3) -3.48 -0.000010 0.03 -3.45 86. D(C 7,N 6,C 4,C 5) 0.22 0.000003 -0.01 0.21 87. D(C 7,N 6,C 4,C 3) 178.87 0.000001 0.01 178.88 88. D(H 14,C 7,N 6,C 4) 179.90 -0.000001 0.00 179.91 89. D(N 8,C 7,N 6,C 12) -177.86 0.000010 -0.02 -177.88 90. D(N 8,C 7,N 6,C 4) -0.27 0.000001 0.01 -0.26 91. D(H 14,C 7,N 6,C 12) 2.31 0.000008 -0.02 2.29 92. D(C 5,N 8,C 7,H 14) -179.99 -0.000002 0.01 -179.98 93. D(C 5,N 8,C 7,N 6) 0.19 -0.000004 0.00 0.19 94. D(C 7,N 8,C 5,C 4) -0.04 0.000006 -0.01 -0.05 95. D(C 7,N 8,C 5,N 2) -179.72 0.000004 -0.01 -179.73 96. D(H 19,C 12,N 6,C 4) -72.48 -0.000010 0.02 -72.46 97. D(H 18,C 12,N 6,C 7) -136.41 -0.000009 0.05 -136.36 98. D(H 18,C 12,N 6,C 4) 46.47 0.000003 0.02 46.49 99. D(H 9,C 12,N 6,C 7) -15.76 -0.000022 0.05 -15.71 100. D(H 9,C 12,N 6,C 4) 167.12 -0.000010 0.02 167.14 101. D(H 17,C 13,N 0,C 1) 179.89 -0.000016 0.16 180.05 102. D(H 16,C 13,N 0,C 3) 120.82 0.000004 0.17 120.99 103. D(H 16,C 13,N 0,C 1) -59.55 0.000002 0.17 -59.38 104. D(H 15,C 13,N 0,C 3) -120.23 -0.000002 0.17 -120.06 105. D(H 15,C 13,N 0,C 1) 59.40 -0.000004 0.17 59.57 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.820 %) Internal coordinates : 0.000 s ( 1.006 %) B/P matrices and projection : 0.001 s (32.469 %) Hessian update/contruction : 0.000 s (10.770 %) Making the step : 0.001 s (29.399 %) Converting the step to Cartesian: 0.000 s ( 3.070 %) Storing new data : 0.000 s ( 1.191 %) Checking convergence : 0.000 s ( 1.667 %) Final printing : 0.001 s (19.608 %) Total time : 0.004 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 15 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.538990 0.667376 -0.119400 C 1.711847 -0.731498 -0.243810 N 0.542209 -1.489587 -0.190685 C 0.310643 1.377121 0.049491 C -0.808729 0.470830 0.100473 C -0.692575 -0.913073 -0.024079 N -2.169485 0.702061 0.241681 C -2.762371 -0.528753 0.198159 N -1.898613 -1.535162 0.035083 H -3.892971 1.887964 0.292015 O 2.815294 -1.239313 -0.389898 O 0.264285 2.605599 0.132768 C -2.803488 1.993055 0.448835 C 2.769896 1.449709 -0.182485 H -3.850994 -0.642611 0.289064 H 3.284288 1.282443 -1.148930 H 3.462121 1.142963 0.625625 H 2.488362 2.511199 -0.072104 H -2.387319 2.732216 -0.259876 H -2.613699 2.364268 1.475943 H 0.646834 -2.501191 -0.284080 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908270 1.261157 -0.225633 1 C 6.0000 0 12.011 3.234923 -1.382331 -0.460734 2 N 7.0000 0 14.007 1.024627 -2.814912 -0.360343 3 C 6.0000 0 12.011 0.587030 2.602382 0.093524 4 C 6.0000 0 12.011 -1.528276 0.889741 0.189866 5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503 6 N 7.0000 0 14.007 -4.099732 1.326703 0.456710 7 C 6.0000 0 12.011 -5.220124 -0.999197 0.374466 8 N 7.0000 0 14.007 -3.587858 -2.901035 0.066298 9 H 1.0000 0 1.008 -7.356649 3.567734 0.551829 10 O 8.0000 0 15.999 5.320135 -2.341963 -0.736801 11 O 8.0000 0 15.999 0.499427 4.923869 0.250896 12 C 6.0000 0 12.011 -5.297824 3.766329 0.848175 13 C 6.0000 0 12.011 5.234345 2.739552 -0.344847 14 H 1.0000 0 1.008 -7.277324 -1.214358 0.546252 15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163 16 H 1.0000 0 1.008 6.542460 2.159887 1.182260 17 H 1.0000 0 1.008 4.702322 4.745479 -0.136257 18 H 1.0000 0 1.008 -4.511379 5.163139 -0.491094 19 H 1.0000 0 1.008 -4.939176 4.467819 2.789129 20 H 1.0000 0 1.008 1.222338 -4.726567 -0.536833 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414992898655 0.00000000 0.00000000 N 2 1 0 1.394838747228 115.56391885 0.00000000 C 1 2 3 1.428670663845 127.34076775 359.84620150 C 4 1 2 1.441164648319 111.07423980 0.73614948 C 3 2 1 1.372886712359 122.04521271 359.78947685 N 5 4 1 1.387466653942 131.34236838 180.49734818 C 7 5 4 1.366861226154 105.78910276 178.87867684 N 8 7 5 1.336237569496 113.68463164 359.73844975 H 7 5 4 2.092678505241 154.77144586 11.67444056 O 2 1 3 1.223442955586 122.07443307 179.91104444 O 4 1 2 1.232169993105 122.38706490 180.88570403 C 10 7 5 1.105717034726 41.04311415 335.07221620 C 1 2 3 1.459847199221 115.02369076 180.25730515 H 8 7 5 1.098329661498 121.37486094 179.90820596 H 14 1 2 1.107516567795 110.38890381 59.57422313 H 14 1 2 1.107388812211 110.30920527 300.62163014 H 14 1 2 1.103724413628 107.21744000 180.05125389 H 13 10 7 1.105361805539 110.09610367 120.45923130 H 13 10 7 1.108499373954 109.38651060 238.74132976 H 3 2 1 1.021279598486 116.67694529 179.66530145 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.673949059901 0.00000000 0.00000000 N 2 1 0 2.635863233244 115.56391885 0.00000000 C 1 2 3 2.699796290235 127.34076775 359.84620150 C 4 1 2 2.723406499211 111.07423980 0.73614948 C 3 2 1 2.594379899258 122.04521271 359.78947685 N 5 4 1 2.621931995899 131.34236838 180.49734818 C 7 5 4 2.582993380507 105.78910276 178.87867684 N 8 7 5 2.525123056204 113.68463164 359.73844975 H 7 5 4 3.954589261249 154.77144586 11.67444056 O 2 1 3 2.311972126533 122.07443307 179.91104444 O 4 1 2 2.328463837404 122.38706490 180.88570403 C 10 7 5 2.089502377244 41.04311415 335.07221620 C 1 2 3 2.758711403899 115.02369076 180.25730515 H 8 7 5 2.075542264993 121.37486094 179.90820596 H 14 1 2 2.092903001912 110.38890381 59.57422313 H 14 1 2 2.092661578847 110.30920527 300.62163014 H 14 1 2 2.085736869080 107.21744000 180.05125389 H 13 10 7 2.088831091366 110.09610367 120.45923130 H 13 10 7 2.094760236396 109.38651060 238.74132976 H 3 2 1 1.929938747299 116.67694529 179.66530145 --------------------- 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 H : 4s1p contracted to 2s1p pattern {31/1} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 21 Number of basis functions ... 222 Number of shells ... 102 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 ... 725 # of shells in Aux-J ... 235 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4572 Total number of primitive shell pairs ... 19499 Primitive shell pairs kept ... 11757 la=0 lb=0: 1338 shell pairs la=1 lb=0: 1646 shell pairs la=1 lb=1: 530 shell pairs la=2 lb=0: 595 shell pairs la=2 lb=1: 384 shell pairs la=2 lb=2: 79 shell pairs Checking whether 4 symmetric matrices of dimension 222 fit in memory :Max Core in MB = 4096.00 MB in use = 9.62 MB left = 4086.38 MB needed = 0.76 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396239203064 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.305e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 103844 Total number of batches ... 1635 Average number of points per batch ... 63 Average number of grid points per atom ... 4945 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: 44.1 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 .... 725 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 222 Nuclear Repulsion ENuc .... 806.3962392031 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: 15.9 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 -639.8894872849054991 0.00e+00 1.49e-05 6.78e-04 4.07e-05 1.7 *** Restarting incremental Fock matrix formation *** 2 -639.8894888540980901 -1.57e-06 6.51e-06 1.98e-04 4.05e-05 1.7 3 -639.8894889701100510 -1.16e-07 2.08e-06 6.84e-05 1.08e-05 1.2 4 -639.8894889527912255 1.73e-08 1.63e-06 5.88e-05 3.08e-05 1.2 5 -639.8894889717082606 -1.89e-08 8.93e-07 2.74e-05 4.21e-06 1.2 6 -639.8894889680743745 3.63e-09 6.33e-07 1.89e-05 1.16e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -639.88948897023829 Eh -17412.27822 eV Components: Nuclear Repulsion : 806.39623920306394 Eh 21943.15724 eV Electronic Energy : -1446.28572817330223 Eh -39355.43546 eV One Electron Energy: -2470.76749369699564 Eh -67233.00156 eV Two Electron Energy: 1024.48176552369341 Eh 27877.56611 eV Virial components: Potential Energy : -1273.72903891428405 Eh -34659.92923 eV Kinetic Energy : 633.83954994404564 Eh 17247.65101 eV Virial Ratio : 2.00954490616234 DFT components: N(Alpha) : 47.000061885979 electrons N(Beta) : 47.000061885979 electrons N(Total) : 94.000123771958 electrons E(X) : -81.786404465485 Eh E(C) : -3.209199407321 Eh E(XC) : -84.995603872806 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.6339e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8896e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.3266e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.5343e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1636e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7578e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.738094 -509.8895 1 2.0000 -18.731665 -509.7145 2 2.0000 -14.083230 -383.2242 3 2.0000 -14.056099 -382.4859 4 2.0000 -14.052020 -382.3749 5 2.0000 -13.999831 -380.9548 6 2.0000 -10.028371 -272.8858 7 2.0000 -10.008249 -272.3383 8 2.0000 -9.975404 -271.4445 9 2.0000 -9.974137 -271.4101 10 2.0000 -9.960496 -271.0389 11 2.0000 -9.939827 -270.4764 12 2.0000 -9.927071 -270.1293 13 2.0000 -0.972529 -26.4639 14 2.0000 -0.952824 -25.9277 15 2.0000 -0.938475 -25.5372 16 2.0000 -0.877131 -23.8679 17 2.0000 -0.843642 -22.9567 18 2.0000 -0.819732 -22.3060 19 2.0000 -0.712044 -19.3757 20 2.0000 -0.665499 -18.1092 21 2.0000 -0.649706 -17.6794 22 2.0000 -0.600722 -16.3465 23 2.0000 -0.583271 -15.8716 24 2.0000 -0.560707 -15.2576 25 2.0000 -0.526797 -14.3349 26 2.0000 -0.495272 -13.4770 27 2.0000 -0.475908 -12.9501 28 2.0000 -0.453024 -12.3274 29 2.0000 -0.429185 -11.6787 30 2.0000 -0.426835 -11.6148 31 2.0000 -0.411815 -11.2061 32 2.0000 -0.404775 -11.0145 33 2.0000 -0.385606 -10.4929 34 2.0000 -0.380591 -10.3564 35 2.0000 -0.373121 -10.1531 36 2.0000 -0.370719 -10.0878 37 2.0000 -0.363064 -9.8795 38 2.0000 -0.346132 -9.4187 39 2.0000 -0.341755 -9.2996 40 2.0000 -0.295880 -8.0513 41 2.0000 -0.257764 -7.0141 42 2.0000 -0.254097 -6.9143 43 2.0000 -0.241755 -6.5785 44 2.0000 -0.233644 -6.3578 45 2.0000 -0.216871 -5.9014 46 2.0000 -0.200393 -5.4530 47 0.0000 -0.066538 -1.8106 48 0.0000 -0.016329 -0.4443 49 0.0000 -0.006252 -0.1701 50 0.0000 0.031689 0.8623 51 0.0000 0.042463 1.1555 52 0.0000 0.053215 1.4481 53 0.0000 0.067217 1.8291 54 0.0000 0.077684 2.1139 55 0.0000 0.085148 2.3170 56 0.0000 0.094812 2.5800 57 0.0000 0.108607 2.9553 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.334645 1 C : 0.174335 2 N : -0.072148 3 C : 0.179100 4 C : -0.053071 5 C : 0.028551 6 N : -0.198878 7 C : 0.120956 8 N : -0.130430 9 H : 0.046339 10 O : -0.210658 11 O : -0.199593 12 C : 0.081664 13 C : 0.092022 14 H : 0.030236 15 H : 0.050474 16 H : 0.050539 17 H : 0.058912 18 H : 0.074960 19 H : 0.065977 20 H : 0.145360 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.482508 s : 3.482508 pz : 1.570390 p : 3.828541 px : 1.161507 py : 1.096643 dz2 : 0.002419 d : 0.023596 dxz : 0.003900 dyz : 0.003287 dx2y2 : 0.007962 dxy : 0.006028 1 C s : 2.987812 s : 2.987812 pz : 0.920999 p : 2.711181 px : 0.867488 py : 0.922694 dz2 : 0.007542 d : 0.126671 dxz : 0.024888 dyz : 0.015151 dx2y2 : 0.041184 dxy : 0.037907 2 N s : 3.351337 s : 3.351337 pz : 1.593111 p : 3.702022 px : 1.051593 py : 1.057318 dz2 : 0.002145 d : 0.018789 dxz : 0.004489 dyz : 0.001281 dx2y2 : 0.005604 dxy : 0.005270 3 C s : 2.980724 s : 2.980724 pz : 0.902993 p : 2.731486 px : 0.950377 py : 0.878116 dz2 : 0.006140 d : 0.108689 dxz : 0.009222 dyz : 0.024767 dx2y2 : 0.021549 dxy : 0.047011 4 C s : 3.099065 s : 3.099065 pz : 1.161730 p : 2.905397 px : 0.852083 py : 0.891584 dz2 : 0.004722 d : 0.048609 dxz : 0.010081 dyz : 0.005742 dx2y2 : 0.016287 dxy : 0.011777 5 C s : 3.024574 s : 3.024574 pz : 1.017216 p : 2.869243 px : 0.837700 py : 1.014328 dz2 : 0.005616 d : 0.077632 dxz : 0.017112 dyz : 0.009753 dx2y2 : 0.024476 dxy : 0.020675 6 N s : 3.417904 s : 3.417904 pz : 1.485747 p : 3.749857 px : 1.148641 py : 1.115468 dz2 : 0.002518 d : 0.031118 dxz : 0.006071 dyz : 0.005379 dx2y2 : 0.008987 dxy : 0.008163 7 C s : 3.109012 s : 3.109012 pz : 1.016714 p : 2.703061 px : 0.873031 py : 0.813316 dz2 : 0.004771 d : 0.066972 dxz : 0.005480 dyz : 0.014233 dx2y2 : 0.024837 dxy : 0.017651 8 N s : 3.526516 s : 3.526516 pz : 1.204887 p : 3.574681 px : 0.976289 py : 1.393505 dz2 : 0.003305 d : 0.029234 dxz : 0.004106 dyz : 0.005587 dx2y2 : 0.005710 dxy : 0.010525 9 H s : 0.931391 s : 0.931391 pz : 0.005539 p : 0.022270 px : 0.013439 py : 0.003292 10 O s : 3.741734 s : 3.741734 pz : 1.446079 p : 4.451559 px : 1.366639 py : 1.638841 dz2 : 0.002040 d : 0.017365 dxz : 0.004528 dyz : 0.001020 dx2y2 : 0.004688 dxy : 0.005089 11 O s : 3.730778 s : 3.730778 pz : 1.434343 p : 4.452159 px : 1.713361 py : 1.304456 dz2 : 0.001908 d : 0.016655 dxz : 0.000053 dyz : 0.005151 dx2y2 : 0.005780 dxy : 0.003762 12 C s : 3.008574 s : 3.008574 pz : 1.058048 p : 2.875033 px : 0.974420 py : 0.842565 dz2 : 0.007005 d : 0.034729 dxz : 0.002483 dyz : 0.009374 dx2y2 : 0.008433 dxy : 0.007433 13 C s : 3.004012 s : 3.004012 pz : 1.045477 p : 2.869408 px : 0.844569 py : 0.979362 dz2 : 0.006144 d : 0.034558 dxz : 0.010046 dyz : 0.002555 dx2y2 : 0.006585 dxy : 0.009228 14 H s : 0.947988 s : 0.947988 pz : 0.005277 p : 0.021776 px : 0.014555 py : 0.001943 15 H s : 0.927156 s : 0.927156 pz : 0.011815 p : 0.022369 px : 0.005622 py : 0.004933 16 H s : 0.927095 s : 0.927095 pz : 0.009828 p : 0.022366 px : 0.007209 py : 0.005328 17 H s : 0.917224 s : 0.917224 pz : 0.005215 p : 0.023865 px : 0.005164 py : 0.013486 18 H s : 0.902185 s : 0.902185 pz : 0.008740 p : 0.022855 px : 0.006366 py : 0.007749 19 H s : 0.911732 s : 0.911732 pz : 0.012880 p : 0.022292 px : 0.004991 py : 0.004421 20 H s : 0.811917 s : 0.811917 pz : 0.011137 p : 0.042723 px : 0.006249 py : 0.025336 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.035499 1 C : 0.062810 2 N : 0.037266 3 C : 0.042580 4 C : -0.101910 5 C : 0.002668 6 N : 0.069384 7 C : 0.030075 8 N : -0.127109 9 H : 0.037505 10 O : -0.196166 11 O : -0.193936 12 C : 0.025998 13 C : 0.018856 14 H : 0.026841 15 H : 0.035314 16 H : 0.035335 17 H : 0.034993 18 H : 0.046496 19 H : 0.042985 20 H : 0.105515 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.108722 s : 3.108722 pz : 1.513545 p : 3.867406 px : 1.183008 py : 1.170853 dz2 : 0.005656 d : 0.059371 dxz : 0.006658 dyz : 0.006418 dx2y2 : 0.021708 dxy : 0.018932 1 C s : 2.811907 s : 2.811907 pz : 0.917755 p : 2.836101 px : 0.977215 py : 0.941131 dz2 : 0.016785 d : 0.289181 dxz : 0.048544 dyz : 0.030755 dx2y2 : 0.100639 dxy : 0.092458 2 N s : 3.049766 s : 3.049766 pz : 1.535965 p : 3.859557 px : 1.160306 py : 1.163286 dz2 : 0.004838 d : 0.053411 dxz : 0.009029 dyz : 0.002425 dx2y2 : 0.019277 dxy : 0.017842 3 C s : 2.833877 s : 2.833877 pz : 0.897126 p : 2.866738 px : 0.962950 py : 1.006662 dz2 : 0.014924 d : 0.256805 dxz : 0.019045 dyz : 0.048513 dx2y2 : 0.056586 dxy : 0.117737 4 C s : 2.843656 s : 2.843656 pz : 1.140634 p : 3.128574 px : 0.945269 py : 1.042671 dz2 : 0.011468 d : 0.129680 dxz : 0.020762 dyz : 0.012120 dx2y2 : 0.051271 dxy : 0.034059 5 C s : 2.821963 s : 2.821963 pz : 1.002494 p : 2.990827 px : 0.951333 py : 1.037000 dz2 : 0.012688 d : 0.184543 dxz : 0.033094 dyz : 0.020896 dx2y2 : 0.064384 dxy : 0.053481 6 N s : 3.064594 s : 3.064594 pz : 1.430187 p : 3.792306 px : 1.184636 py : 1.177484 dz2 : 0.004951 d : 0.073716 dxz : 0.012187 dyz : 0.009284 dx2y2 : 0.024849 dxy : 0.022445 7 C s : 2.861789 s : 2.861789 pz : 1.011468 p : 2.952716 px : 1.014654 py : 0.926594 dz2 : 0.010535 d : 0.155420 dxz : 0.008341 dyz : 0.029642 dx2y2 : 0.059072 dxy : 0.047829 8 N s : 3.249368 s : 3.249368 pz : 1.206947 p : 3.817239 px : 1.119853 py : 1.490438 dz2 : 0.006752 d : 0.060503 dxz : 0.009032 dyz : 0.006680 dx2y2 : 0.011857 dxy : 0.026182 9 H s : 0.898414 s : 0.898414 pz : 0.013436 p : 0.064080 px : 0.040962 py : 0.009682 10 O s : 3.555153 s : 3.555153 pz : 1.450147 p : 4.610501 px : 1.483267 py : 1.677087 dz2 : 0.004292 d : 0.030512 dxz : 0.006290 dyz : 0.001387 dx2y2 : 0.008592 dxy : 0.009951 11 O s : 3.557619 s : 3.557619 pz : 1.440352 p : 4.606893 px : 1.732919 py : 1.433622 dz2 : 0.004147 d : 0.029424 dxz : 0.000066 dyz : 0.006847 dx2y2 : 0.012503 dxy : 0.005860 12 C s : 2.843196 s : 2.843196 pz : 1.092221 p : 3.041485 px : 1.037053 py : 0.912211 dz2 : 0.018698 d : 0.089321 dxz : 0.005376 dyz : 0.024452 dx2y2 : 0.022628 dxy : 0.018167 13 C s : 2.843712 s : 2.843712 pz : 1.088335 p : 3.048146 px : 0.924167 py : 1.035644 dz2 : 0.016146 d : 0.089286 dxz : 0.027679 dyz : 0.005149 dx2y2 : 0.016980 dxy : 0.023333 14 H s : 0.904321 s : 0.904321 pz : 0.015999 p : 0.068838 px : 0.044804 py : 0.008035 15 H s : 0.899820 s : 0.899820 pz : 0.035170 p : 0.064866 px : 0.016667 py : 0.013029 16 H s : 0.899756 s : 0.899756 pz : 0.028125 p : 0.064909 px : 0.022126 py : 0.014658 17 H s : 0.893414 s : 0.893414 pz : 0.013047 p : 0.071593 px : 0.015798 py : 0.042749 18 H s : 0.887009 s : 0.887009 pz : 0.025191 p : 0.066495 px : 0.016724 py : 0.024580 19 H s : 0.892748 s : 0.892748 pz : 0.038670 p : 0.064268 px : 0.012125 py : 0.013472 20 H s : 0.774117 s : 0.774117 pz : 0.035221 p : 0.120368 px : 0.015570 py : 0.069577 ***************************** * 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 7.3346 7.0000 -0.3346 3.1929 3.1929 -0.0000 1 C 5.8257 6.0000 0.1743 4.3214 4.3214 0.0000 2 N 7.0721 7.0000 -0.0721 3.2758 3.2758 0.0000 3 C 5.8209 6.0000 0.1791 4.1926 4.1926 -0.0000 4 C 6.0531 6.0000 -0.0531 3.7144 3.7144 -0.0000 5 C 5.9714 6.0000 0.0286 4.1093 4.1093 -0.0000 6 N 7.1989 7.0000 -0.1989 3.5293 3.5293 -0.0000 7 C 5.8790 6.0000 0.1210 3.9565 3.9565 -0.0000 8 N 7.1304 7.0000 -0.1304 3.1395 3.1395 0.0000 9 H 0.9537 1.0000 0.0463 0.9933 0.9933 0.0000 10 O 8.2107 8.0000 -0.2107 2.3169 2.3169 -0.0000 11 O 8.1996 8.0000 -0.1996 2.3577 2.3577 -0.0000 12 C 5.9183 6.0000 0.0817 3.9017 3.9017 0.0000 13 C 5.9080 6.0000 0.0920 3.9106 3.9106 -0.0000 14 H 0.9698 1.0000 0.0302 1.0009 1.0009 0.0000 15 H 0.9495 1.0000 0.0505 0.9974 0.9974 -0.0000 16 H 0.9495 1.0000 0.0505 0.9976 0.9976 -0.0000 17 H 0.9411 1.0000 0.0589 1.0333 1.0333 -0.0000 18 H 0.9250 1.0000 0.0750 1.0109 1.0109 -0.0000 19 H 0.9340 1.0000 0.0660 0.9900 0.9900 -0.0000 20 H 0.8546 1.0000 0.1454 1.0132 1.0132 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0322 B( 0-N , 3-C ) : 1.0061 B( 0-N , 13-C ) : 0.9631 B( 1-C , 2-N ) : 1.0907 B( 1-C , 10-O ) : 2.0693 B( 2-N , 5-C ) : 1.1383 B( 2-N , 20-H ) : 0.8988 B( 3-C , 4-C ) : 1.0362 B( 3-C , 11-O ) : 2.0645 B( 4-C , 5-C ) : 1.3163 B( 4-C , 6-N ) : 1.1540 B( 5-C , 8-N ) : 1.4572 B( 6-N , 7-C ) : 1.2587 B( 6-N , 12-C ) : 0.9676 B( 7-C , 8-N ) : 1.5227 B( 7-C , 14-H ) : 0.9664 B( 9-H , 12-C ) : 0.9622 B( 12-C , 18-H ) : 0.9588 B( 12-C , 19-H ) : 0.9641 B( 13-C , 15-H ) : 0.9666 B( 13-C , 16-H ) : 0.9663 B( 13-C , 17-H ) : 0.9411 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 9 sec Total time .... 9.587 sec Sum of individual times .... 8.324 sec ( 86.8%) SCF preparation .... 0.066 sec ( 0.7%) Fock matrix formation .... 8.151 sec ( 85.0%) Startup .... 0.001 sec ( 0.0% of F) Split-RI-J .... 3.446 sec ( 42.3% of F) XC integration .... 5.804 sec ( 71.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.234 sec ( 38.5% of XC) Density eval. .... 1.462 sec ( 25.2% of XC) XC-Functional eval. .... 0.336 sec ( 5.8% of XC) XC-Potential eval. .... 1.547 sec ( 26.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.005 sec ( 0.1%) Total Energy calculation .... 0.001 sec ( 0.0%) Population analysis .... 0.036 sec ( 0.4%) Orbital Transformation .... 0.010 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.011 sec ( 0.1%) SOSCF solution .... 0.044 sec ( 0.5%) Finished LeanSCF after 9.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025386205 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -639.914875175337 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 21 Number of basis functions ... 222 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 ... -0.091975 0.471613 0.005321 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 : -639.8894889702382898 Eh Basis : AO X Y Z Electronic contribution: 0.864037210 -6.008352792 -0.644188970 Nuclear contribution : -2.283942863 6.359719327 0.835662149 ----------------------------------------- Total Dipole Moment : -1.419905653 0.351366536 0.191473179 ----------------------------------------- Magnitude (a.u.) : 1.475212691 Magnitude (Debye) : 3.749692667 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.047920 0.024213 0.016186 Rotational constants in MHz : 1436.613151 725.902149 485.257213 Dipole components along the rotational axes: x,y,z [a.u.] : 1.461226 0.201436 0.022240 x,y,z [Debye]: 3.714141 0.512008 0.056531 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 14.5 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 ... 492.082 sec (= 8.201 min) Startup calculation ... 21.724 sec (= 0.362 min) 4.4 % SCF iterations ... 287.621 sec (= 4.794 min) 58.4 % Property calculations ... 0.086 sec (= 0.001 min) 0.0 % SCF Gradient evaluation ... 182.393 sec (= 3.040 min) 37.1 % Geometry relaxation ... 0.258 sec (= 0.004 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 8 minutes 13 seconds 832 msec