***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Apr 20 10:24:15 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 6905 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-methylxanthine *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> * xyzfile 0 1 orca.xyz | 3> | 4> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 54 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 91 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,N 0) 1.4456 0.456164 2. B(N 2,C 1) 1.4427 0.461082 3. B(C 3,N 0) 1.4419 0.462485 4. B(C 4,C 3) 1.4528 0.496113 5. B(C 5,C 4) 1.4001 0.601949 6. B(C 5,N 2) 1.4137 0.513013 7. B(N 6,C 4) 1.4115 0.517159 8. B(C 7,N 6) 1.3881 0.563496 9. B(N 8,C 7) 1.3588 0.627452 10. B(N 8,C 5) 1.3914 0.556732 11. B(H 9,C 7) 1.0944 0.354323 12. B(O 10,C 1) 1.2235 1.031616 13. B(O 11,C 3) 1.2221 1.036862 14. B(H 12,N 6) 1.0300 0.402056 15. B(C 13,N 0) 1.4600 0.432708 16. B(H 14,C 13) 1.0700 0.387554 17. B(H 15,C 13) 1.0700 0.387554 18. B(H 16,C 13) 1.0700 0.387554 19. B(H 17,N 2) 1.0300 0.402056 20. A(C 1,N 0,C 13) 119.0679 0.380882 21. A(C 3,N 0,C 13) 119.0679 0.381793 22. A(C 1,N 0,C 3) 121.8642 0.385312 23. A(N 2,C 1,O 10) 119.6768 0.445176 24. A(N 0,C 1,N 2) 120.0932 0.385109 25. A(N 0,C 1,O 10) 120.0642 0.444312 26. A(C 5,N 2,H 17) 122.2702 0.343091 27. A(C 1,N 2,H 17) 122.2702 0.337027 28. A(C 1,N 2,C 5) 115.4596 0.393086 29. A(N 0,C 3,C 4) 113.8560 0.393502 30. A(C 4,C 3,O 11) 126.1818 0.454552 31. A(N 0,C 3,O 11) 119.9556 0.445830 32. A(C 3,C 4,N 6) 131.2808 0.401301 33. A(C 3,C 4,C 5) 123.2739 0.414901 34. A(C 5,C 4,N 6) 105.4453 0.415273 35. A(N 2,C 5,C 4) 122.5591 0.414679 36. A(C 4,C 5,N 8) 109.5687 0.420764 37. A(N 2,C 5,N 8) 127.7964 0.406341 38. A(C 7,N 6,H 12) 109.8044 0.348546 39. A(C 4,N 6,H 12) 109.8044 0.343554 40. A(C 4,N 6,C 7) 108.1341 0.407790 41. A(N 8,C 7,H 9) 124.0932 0.350487 42. A(N 6,C 7,H 9) 126.4579 0.344201 43. A(N 6,C 7,N 8) 109.4483 0.422048 44. A(C 5,N 8,C 7) 107.4023 0.421139 45. A(H 15,C 13,H 16) 109.4712 0.297665 46. A(H 14,C 13,H 16) 109.4712 0.297665 47. A(N 0,C 13,H 16) 109.4712 0.334321 48. A(H 14,C 13,H 15) 109.4712 0.297665 49. A(N 0,C 13,H 15) 109.4712 0.334321 50. A(N 0,C 13,H 14) 109.4712 0.334321 51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 52. D(N 2,C 1,N 0,C 13) -160.8930 0.016390 53. D(O 10,C 1,N 0,C 13) 14.4119 0.016390 54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 55. D(H 17,N 2,C 1,N 0) 160.4893 0.016749 56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 58. D(H 17,N 2,C 1,O 10) -14.8338 0.016749 59. D(O 11,C 3,N 0,C 13) -8.4515 0.016852 60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 62. D(C 4,C 3,N 0,C 13) 170.6694 0.016852 63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 70. D(N 8,C 5,N 2,H 17) 8.5334 0.020844 71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 73. D(C 4,C 5,N 2,H 17) -167.9610 0.020844 74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 75. D(H 12,N 6,C 4,C 5) 120.1679 0.021195 76. D(H 12,N 6,C 4,C 3) -59.7485 0.021195 77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 79. D(H 9,C 7,N 6,C 4) 179.9648 0.025377 80. D(N 8,C 7,N 6,H 12) -120.1115 0.025377 81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 82. D(H 9,C 7,N 6,H 12) 60.1716 0.025377 83. D(C 5,N 8,C 7,H 9) 179.8515 0.028935 84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 87. D(H 16,C 13,N 0,C 1) -120.0000 0.015963 88. D(H 15,C 13,N 0,C 3) -60.0000 0.015963 89. D(H 15,C 13,N 0,C 1) 120.0000 0.015963 90. D(H 14,C 13,N 0,C 3) -180.0000 0.015963 91. D(H 14,C 13,N 0,C 1) -0.0000 0.015963 ----------------------------------------------------------------- Number of atoms .... 18 Number of degrees of freedom .... 91 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.580800 0.702700 -0.227900 C 1.706200 -0.737400 -0.212600 N 0.534000 -1.567100 -0.350300 C 0.323100 1.360000 0.027400 C -0.812300 0.455300 0.081700 C -0.696700 -0.932200 -0.066200 N -2.188600 0.699000 0.278300 C -2.851200 -0.520500 0.253200 N -1.953700 -1.518800 0.042600 H -3.927100 -0.678700 0.376200 O 2.813600 -1.255800 -0.169300 O 0.284900 2.574400 0.159100 H -2.335267 1.157170 1.189052 C 2.761066 1.514538 -0.509841 H 3.602829 0.874907 -0.674789 H 2.586277 2.106546 -1.383840 H 2.959082 2.157138 0.322479 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 -7.421144 -1.282557 0.710915 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 12 H 1.0000 0 1.008 -4.413015 2.186733 2.246983 13 C 6.0000 0 12.011 5.217659 2.862062 -0.963460 14 H 1.0000 0 1.008 6.808360 1.653335 -1.275166 15 H 1.0000 0 1.008 4.887355 3.980796 -2.615079 16 H 1.0000 0 1.008 5.591855 4.076399 0.609396 17 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 8 7 5 1.094402599595 126.45793862 179.96476547 O 2 1 3 1.223498348998 120.06417376 175.30490446 O 4 1 2 1.222117625272 119.95556043 171.54853194 H 7 5 4 1.029999971416 109.80444863 300.25151074 C 1 2 3 1.460000000010 119.06790975 199.10701699 H 14 1 2 1.070000052425 109.47122064 0.00000000 H 14 1 2 1.070000052398 109.47122064 120.00000000 H 14 1 2 1.070000052434 109.47122063 240.00000000 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 8 7 5 2.068121193486 126.45793862 179.96476547 O 2 1 3 2.312076804910 120.06417376 175.30490446 O 4 1 2 2.309467615202 119.95556043 171.54853194 H 7 5 4 1.946417863922 109.80444863 300.25151074 C 1 2 3 2.759000155544 119.06790975 199.10701699 H 14 1 2 2.022007062366 109.47122064 0.00000000 H 14 1 2 2.022007062313 109.47122064 120.00000000 H 14 1 2 2.022007062381 109.47122063 240.00000000 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 12H basis set group => 3 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 --------------------------------- 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 12H basis set group => 3 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 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3634 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9541 la=0 lb=0: 1033 shell pairs la=1 lb=0: 1294 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 486 shell pairs la=2 lb=1: 323 shell pairs la=2 lb=2: 68 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.06 MB left = 4087.94 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 691.266177428580 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.625e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91595 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5089 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.2 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 654 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 198 Nuclear Repulsion ENuc .... 691.2661774286 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.2 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 85.998003510 EX = -74.902070211 EC = -2.917688603 EX+EC = -77.819758814 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 13.7 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.2916120056266891 0.00e+00 5.54e-03 1.74e-01 2.64e-01 0.700 1.5 Warning: op=0 Small HOMO/LUMO gap ( 0.093) - skipping pre-diagonalization Will do a full diagonalization 2 -600.4633298480883923 -1.72e-01 2.41e-03 6.59e-02 6.74e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.5109414057432105 -4.76e-02 8.24e-04 1.56e-02 2.93e-02 0.700 1.1 4 -600.5430888279485089 -3.21e-02 1.21e-03 2.72e-02 2.01e-02 0.000 1.1 5 -600.6193005661021971 -7.62e-02 3.87e-04 9.05e-03 8.92e-03 0.000 1.1 6 -600.6201250487198422 -8.24e-04 1.59e-04 4.52e-03 3.37e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -600.6202275116849023 -1.02e-04 6.61e-05 1.79e-03 1.39e-03 1.1 *** Restarting incremental Fock matrix formation *** 8 -600.6202483065793558 -2.08e-05 5.69e-05 1.18e-03 1.49e-04 1.2 9 -600.6202508451320909 -2.54e-06 2.93e-05 8.39e-04 1.98e-04 1.0 10 -600.6202504924475534 3.53e-07 2.54e-05 5.89e-04 3.65e-04 1.0 11 -600.6202518613414441 -1.37e-06 1.63e-05 4.56e-04 7.83e-05 1.0 12 -600.6202516581923874 2.03e-07 1.22e-05 3.35e-04 1.01e-04 0.9 13 -600.6202521712197040 -5.13e-07 8.32e-06 2.21e-04 3.50e-05 0.9 14 -600.6202520471482558 1.24e-07 5.75e-06 1.62e-04 8.09e-05 0.9 15 -600.6202522192303377 -1.72e-07 4.55e-06 1.15e-04 1.65e-05 0.9 16 -600.6202521933643084 2.59e-08 2.87e-06 7.23e-05 3.17e-05 0.9 17 -600.6202522322056438 -3.88e-08 1.75e-06 4.33e-05 7.78e-06 0.9 18 -600.6202522263866967 5.82e-09 1.19e-06 2.74e-05 9.74e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.62025223417243 Eh -16343.70796 eV Components: Nuclear Repulsion : 691.26617742858014 Eh 18810.30899 eV Electronic Energy : -1291.88642966275256 Eh -35154.01695 eV One Electron Energy: -2189.01252343697024 Eh -59566.05904 eV Two Electron Energy: 897.12609377421779 Eh 24412.04210 eV Virial components: Potential Energy : -1195.49646898693345 Eh -32531.11277 eV Kinetic Energy : 594.87621675276102 Eh 16187.40481 eV Virial Ratio : 2.00965584993928 DFT components: N(Alpha) : 43.000012268488 electrons N(Beta) : 43.000012268488 electrons N(Total) : 86.000024536976 electrons E(X) : -75.867548477616 Eh E(C) : -2.938012789983 Eh E(XC) : -78.805561267600 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8189e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7360e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1853e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3922e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.7402e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7630e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.740999 -509.9685 1 2.0000 -18.736079 -509.8346 2 2.0000 -14.068295 -382.8178 3 2.0000 -14.065798 -382.7498 4 2.0000 -14.056762 -382.5039 5 2.0000 -14.010213 -381.2373 6 2.0000 -10.040504 -273.2160 7 2.0000 -10.008020 -272.3321 8 2.0000 -9.986943 -271.7585 9 2.0000 -9.985458 -271.7181 10 2.0000 -9.947315 -270.6802 11 2.0000 -9.927517 -270.1415 12 2.0000 -0.969546 -26.3827 13 2.0000 -0.947041 -25.7703 14 2.0000 -0.938176 -25.5291 15 2.0000 -0.866397 -23.5759 16 2.0000 -0.839678 -22.8488 17 2.0000 -0.796738 -21.6804 18 2.0000 -0.705327 -19.1929 19 2.0000 -0.656573 -17.8663 20 2.0000 -0.592097 -16.1118 21 2.0000 -0.578787 -15.7496 22 2.0000 -0.565929 -15.3997 23 2.0000 -0.534836 -14.5536 24 2.0000 -0.518132 -14.0991 25 2.0000 -0.469853 -12.7854 26 2.0000 -0.451365 -12.2823 27 2.0000 -0.438152 -11.9227 28 2.0000 -0.426210 -11.5978 29 2.0000 -0.417588 -11.3632 30 2.0000 -0.391856 -10.6629 31 2.0000 -0.381691 -10.3864 32 2.0000 -0.376913 -10.2563 33 2.0000 -0.360301 -9.8043 34 2.0000 -0.351228 -9.5574 35 2.0000 -0.349161 -9.5012 36 2.0000 -0.303745 -8.2653 37 2.0000 -0.268148 -7.2967 38 2.0000 -0.249888 -6.7998 39 2.0000 -0.244096 -6.6422 40 2.0000 -0.233774 -6.3613 41 2.0000 -0.216029 -5.8785 42 2.0000 -0.210511 -5.7283 43 0.0000 -0.086898 -2.3646 44 0.0000 -0.034222 -0.9312 45 0.0000 -0.024999 -0.6802 46 0.0000 0.022665 0.6167 47 0.0000 0.029104 0.7920 48 0.0000 0.051693 1.4066 49 0.0000 0.065410 1.7799 50 0.0000 0.071370 1.9421 51 0.0000 0.094236 2.5643 52 0.0000 0.102519 2.7897 53 0.0000 0.124219 3.3802 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.341876 1 C : 0.204913 2 N : -0.133031 3 C : 0.162514 4 C : -0.114714 5 C : 0.083041 6 N : -0.074806 7 C : 0.102773 8 N : -0.171734 9 H : 0.054802 10 O : -0.195817 11 O : -0.178833 12 H : 0.167971 13 C : 0.150322 14 H : 0.047744 15 H : 0.038166 16 H : 0.039842 17 H : 0.158722 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.486271 s : 3.486271 pz : 1.568270 p : 3.832905 px : 1.173031 py : 1.091603 dz2 : 0.002471 d : 0.022700 dxz : 0.003424 dyz : 0.003516 dx2y2 : 0.007696 dxy : 0.005592 1 C s : 3.010534 s : 3.010534 pz : 0.914980 p : 2.665493 px : 0.856368 py : 0.894146 dz2 : 0.006680 d : 0.119060 dxz : 0.022554 dyz : 0.014331 dx2y2 : 0.039232 dxy : 0.036263 2 N s : 3.389139 s : 3.389139 pz : 1.576311 p : 3.727317 px : 1.072434 py : 1.078573 dz2 : 0.001987 d : 0.016574 dxz : 0.003499 dyz : 0.001577 dx2y2 : 0.004634 dxy : 0.004877 3 C s : 3.004777 s : 3.004777 pz : 0.895112 p : 2.724786 px : 0.931035 py : 0.898639 dz2 : 0.006564 d : 0.107923 dxz : 0.009146 dyz : 0.024168 dx2y2 : 0.021776 dxy : 0.046268 4 C s : 3.112780 s : 3.112780 pz : 1.172682 p : 2.953938 px : 0.874276 py : 0.906980 dz2 : 0.004577 d : 0.047996 dxz : 0.008601 dyz : 0.005638 dx2y2 : 0.015788 dxy : 0.013392 5 C s : 3.037891 s : 3.037891 pz : 0.996291 p : 2.808172 px : 0.824901 py : 0.986980 dz2 : 0.005780 d : 0.070896 dxz : 0.014716 dyz : 0.009114 dx2y2 : 0.021290 dxy : 0.019996 6 N s : 3.394656 s : 3.394656 pz : 1.262291 p : 3.653664 px : 1.128309 py : 1.263063 dz2 : 0.005289 d : 0.026487 dxz : 0.005296 dyz : 0.004193 dx2y2 : 0.006270 dxy : 0.005438 7 C s : 3.138959 s : 3.138959 pz : 1.002001 p : 2.695573 px : 0.873890 py : 0.819682 dz2 : 0.004496 d : 0.062695 dxz : 0.005169 dyz : 0.011214 dx2y2 : 0.022979 dxy : 0.018836 8 N s : 3.565718 s : 3.565718 pz : 1.168407 p : 3.579705 px : 0.973412 py : 1.437886 dz2 : 0.003211 d : 0.026311 dxz : 0.003586 dyz : 0.005022 dx2y2 : 0.005098 dxy : 0.009394 9 H s : 0.923070 s : 0.923070 pz : 0.005123 p : 0.022127 px : 0.014783 py : 0.002221 10 O s : 3.745702 s : 3.745702 pz : 1.423309 p : 4.432831 px : 1.366094 py : 1.643428 dz2 : 0.001953 d : 0.017283 dxz : 0.004460 dyz : 0.001036 dx2y2 : 0.004671 dxy : 0.005164 11 O s : 3.718432 s : 3.718432 pz : 1.401849 p : 4.443133 px : 1.723116 py : 1.318168 dz2 : 0.001997 d : 0.017268 dxz : 0.000075 dyz : 0.005396 dx2y2 : 0.005879 dxy : 0.003921 12 H s : 0.785966 s : 0.785966 pz : 0.021517 p : 0.046063 px : 0.009467 py : 0.015080 13 C s : 2.943034 s : 2.943034 pz : 1.036429 p : 2.870864 px : 0.880483 py : 0.953952 dz2 : 0.005983 d : 0.035780 dxz : 0.005125 dyz : 0.009559 dx2y2 : 0.004212 dxy : 0.010901 14 H s : 0.926852 s : 0.926852 pz : 0.005964 p : 0.025404 px : 0.009937 py : 0.009503 15 H s : 0.937477 s : 0.937477 pz : 0.011933 p : 0.024357 px : 0.004282 py : 0.008141 16 H s : 0.935788 s : 0.935788 pz : 0.011132 p : 0.024370 px : 0.004643 py : 0.008595 17 H s : 0.799250 s : 0.799250 pz : 0.012612 p : 0.042028 px : 0.005152 py : 0.024264 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.044270 1 C : 0.086733 2 N : 0.004149 3 C : 0.038352 4 C : -0.108225 5 C : 0.018909 6 N : 0.053146 7 C : 0.041627 8 N : -0.131166 9 H : 0.036228 10 O : -0.182638 11 O : -0.177334 12 H : 0.113823 13 C : 0.039684 14 H : 0.034206 15 H : 0.032318 16 H : 0.032333 17 H : 0.112127 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.121868 s : 3.121868 pz : 1.514607 p : 3.866176 px : 1.193762 py : 1.157807 dz2 : 0.005546 d : 0.056227 dxz : 0.006403 dyz : 0.006425 dx2y2 : 0.021174 dxy : 0.016678 1 C s : 2.835563 s : 2.835563 pz : 0.907454 p : 2.809637 px : 0.966808 py : 0.935375 dz2 : 0.014981 d : 0.268067 dxz : 0.043068 dyz : 0.028231 dx2y2 : 0.094117 dxy : 0.087670 2 N s : 3.077865 s : 3.077865 pz : 1.535556 p : 3.872026 px : 1.152389 py : 1.184081 dz2 : 0.004134 d : 0.045960 dxz : 0.007305 dyz : 0.003297 dx2y2 : 0.015215 dxy : 0.016009 3 C s : 2.841953 s : 2.841953 pz : 0.895846 p : 2.864189 px : 0.957001 py : 1.011341 dz2 : 0.015552 d : 0.255506 dxz : 0.019282 dyz : 0.047462 dx2y2 : 0.057387 dxy : 0.115824 4 C s : 2.860056 s : 2.860056 pz : 1.127476 p : 3.124454 px : 0.954266 py : 1.042712 dz2 : 0.011214 d : 0.123715 dxz : 0.015848 dyz : 0.011437 dx2y2 : 0.049011 dxy : 0.036205 5 C s : 2.846990 s : 2.846990 pz : 0.993234 p : 2.967486 px : 0.942434 py : 1.031818 dz2 : 0.012747 d : 0.166615 dxz : 0.028194 dyz : 0.019616 dx2y2 : 0.056026 dxy : 0.050031 6 N s : 3.103148 s : 3.103148 pz : 1.284126 p : 3.782440 px : 1.191462 py : 1.306852 dz2 : 0.012017 d : 0.061265 dxz : 0.010658 dyz : 0.007855 dx2y2 : 0.016767 dxy : 0.013969 7 C s : 2.883619 s : 2.883619 pz : 0.987254 p : 2.933750 px : 1.013917 py : 0.932580 dz2 : 0.009761 d : 0.141004 dxz : 0.007986 dyz : 0.020818 dx2y2 : 0.051659 dxy : 0.050779 8 N s : 3.272838 s : 3.272838 pz : 1.173984 p : 3.803698 px : 1.111286 py : 1.518428 dz2 : 0.006207 d : 0.054630 dxz : 0.007885 dyz : 0.006159 dx2y2 : 0.010974 dxy : 0.023404 9 H s : 0.892947 s : 0.892947 pz : 0.016003 p : 0.070825 px : 0.045785 py : 0.009037 10 O s : 3.557070 s : 3.557070 pz : 1.426210 p : 4.595181 px : 1.488213 py : 1.680758 dz2 : 0.004320 d : 0.030386 dxz : 0.005930 dyz : 0.001360 dx2y2 : 0.008554 dxy : 0.010222 11 O s : 3.552950 s : 3.552950 pz : 1.407581 p : 4.594086 px : 1.742140 py : 1.444365 dz2 : 0.004261 d : 0.030299 dxz : 0.000101 dyz : 0.007330 dx2y2 : 0.012610 dxy : 0.005996 12 H s : 0.764422 s : 0.764422 pz : 0.061972 p : 0.121755 px : 0.022366 py : 0.037416 13 C s : 2.814999 s : 2.814999 pz : 1.082884 p : 3.052118 px : 0.946912 py : 1.022321 dz2 : 0.015639 d : 0.093199 dxz : 0.011502 dyz : 0.026542 dx2y2 : 0.009844 dxy : 0.029672 14 H s : 0.891364 s : 0.891364 pz : 0.015265 p : 0.074431 px : 0.031636 py : 0.027530 15 H s : 0.897697 s : 0.897697 pz : 0.034130 p : 0.069985 px : 0.012844 py : 0.023012 16 H s : 0.897124 s : 0.897124 pz : 0.032274 p : 0.070543 px : 0.013755 py : 0.024514 17 H s : 0.768532 s : 0.768532 pz : 0.037332 p : 0.119341 px : 0.014409 py : 0.067601 ***************************** * 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 7.3419 7.0000 -0.3419 3.1596 3.1596 -0.0000 1 C 5.7951 6.0000 0.2049 4.2821 4.2821 0.0000 2 N 7.1330 7.0000 -0.1330 3.2362 3.2362 0.0000 3 C 5.8375 6.0000 0.1625 4.2421 4.2421 -0.0000 4 C 6.1147 6.0000 -0.1147 3.7567 3.7567 -0.0000 5 C 5.9170 6.0000 0.0830 4.0607 4.0607 0.0000 6 N 7.0748 7.0000 -0.0748 3.3943 3.3943 -0.0000 7 C 5.8972 6.0000 0.1028 3.9593 3.9593 0.0000 8 N 7.1717 7.0000 -0.1717 3.0968 3.0968 0.0000 9 H 0.9452 1.0000 0.0548 0.9963 0.9963 0.0000 10 O 8.1958 8.0000 -0.1958 2.3312 2.3312 0.0000 11 O 8.1788 8.0000 -0.1788 2.3765 2.3765 0.0000 12 H 0.8320 1.0000 0.1680 0.9860 0.9860 -0.0000 13 C 5.8497 6.0000 0.1503 3.9162 3.9162 0.0000 14 H 0.9523 1.0000 0.0477 1.0340 1.0340 -0.0000 15 H 0.9618 1.0000 0.0382 1.0010 1.0010 -0.0000 16 H 0.9602 1.0000 0.0398 1.0058 1.0058 0.0000 17 H 0.8413 1.0000 0.1587 1.0036 1.0036 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0311 B( 0-N , 3-C ) : 0.9947 B( 0-N , 13-C ) : 0.9535 B( 1-C , 2-N ) : 1.0451 B( 1-C , 10-O ) : 2.0793 B( 2-N , 5-C ) : 1.1305 B( 2-N , 17-H ) : 0.9020 B( 3-C , 4-C ) : 1.0207 B( 3-C , 11-O ) : 2.1416 B( 4-C , 5-C ) : 1.3593 B( 4-C , 6-N ) : 1.1593 B( 5-C , 8-N ) : 1.3804 B( 6-N , 7-C ) : 1.2098 B( 6-N , 12-H ) : 0.9028 B( 7-C , 8-N ) : 1.5760 B( 7-C , 9-H ) : 0.9689 B( 13-C , 14-H ) : 0.9524 B( 13-C , 15-H ) : 0.9680 B( 13-C , 16-H ) : 0.9665 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 19 sec Total time .... 19.775 sec Sum of individual times .... 18.838 sec ( 95.3%) SCF preparation .... 0.132 sec ( 0.7%) Fock matrix formation .... 18.536 sec ( 93.7%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 7.226 sec ( 39.0% of F) XC integration .... 12.153 sec ( 65.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 4.705 sec ( 38.7% of XC) Density eval. .... 2.691 sec ( 22.1% of XC) XC-Functional eval. .... 0.750 sec ( 6.2% of XC) XC-Potential eval. .... 3.571 sec ( 29.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.017 sec ( 0.1%) Total Energy calculation .... 0.003 sec ( 0.0%) Population analysis .... 0.006 sec ( 0.0%) Orbital Transformation .... 0.016 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.068 sec ( 0.3%) SOSCF solution .... 0.060 sec ( 0.3%) Finished LeanSCF after 19.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021345517 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.641597751602 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 5.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000306654 0.000158832 -0.000030238 2 C : 0.000329102 -0.000238700 -0.000024083 3 N : 0.000146040 -0.000405309 -0.000060004 4 C : 0.000038706 0.000391085 0.000031108 5 C : -0.000292989 0.000064610 0.000041863 6 C : -0.000238539 -0.000218232 0.000000591 7 N : -0.000415275 0.000085074 0.000025985 8 C : -0.000388399 -0.000055377 0.000055259 9 N : -0.000326694 -0.000252364 0.000007154 10 H : -0.000087360 -0.000017654 0.000007088 11 O : 0.000346779 -0.000275593 0.000004568 12 O : 0.000003731 0.000480551 0.000050265 13 H : -0.000094518 0.000053120 0.000084674 14 C : 0.000386339 0.000262261 -0.000080481 15 H : 0.000091926 0.000021155 -0.000017555 16 H : 0.000075791 0.000076174 -0.000053545 17 H : 0.000080963 0.000074043 0.000012715 18 H : 0.000037741 -0.000203676 -0.000055364 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 ... 0.0014483406 RMS gradient ... 0.0001970942 MAX gradient ... 0.0004805515 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.035678978 0.035230381 -0.001914921 2 C : -0.015551205 0.010913805 0.012488728 3 N : 0.020956435 -0.047938237 -0.015063867 4 C : -0.008897661 -0.005370698 0.002559838 5 C : -0.001294529 0.024214610 -0.000581875 6 C : 0.012773903 0.007451496 0.011418208 7 N : -0.004037456 -0.011259206 -0.020237644 8 C : -0.065498778 0.028344663 0.008514757 9 N : 0.010327197 -0.000519461 0.008884349 10 H : 0.001300354 -0.003661303 -0.002826476 11 O : 0.003430552 0.000745017 0.003035540 12 O : 0.001712154 -0.009475536 -0.000437868 13 H : 0.010060589 -0.020077859 0.008655310 14 C : 0.019605401 0.015404632 -0.010634043 15 H : -0.016261673 0.017205766 0.002030949 16 H : 0.005755872 -0.016164143 0.020205097 17 H : -0.005243490 -0.017433395 -0.018752990 18 H : -0.004816645 -0.007610530 -0.007343095 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000909974 -0.0000572787 0.0002465628 Norm of the Cartesian gradient ... 0.1284225555 RMS gradient ... 0.0174760962 MAX gradient ... 0.0654987777 ------- TIMINGS ------- Total SCF gradient time .... 7.897 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.298 sec ( 3.8%) RI-J Coulomb gradient .... 1.697 sec ( 21.5%) XC gradient .... 5.856 sec ( 74.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.7 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 .... 18 Number of internal coordinates .... 91 Current Energy .... -600.641597752 Eh Current gradient norm .... 0.128422555 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 .... 0.923577187 Lowest eigenvalues of augmented Hessian: -0.033636779 0.015963618 0.016648996 0.016811521 0.016859398 Length of the computed step .... 0.415138604 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014963 iter: 5 x= -0.004807 g= 116.998660 f(x)= 0.989683 iter: 10 x= -0.073906 g= 1.121683 f(x)= 0.004908 The output lambda is .... -0.074177 (14 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0314485451 Transforming coordinates: Iter 0: RMS(Cart)= 0.0554905912 RMS(Int)= 0.9312500972 Iter 5: RMS(Cart)= 0.0000000734 RMS(Int)= 0.0000000602 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0118710511 0.0001000000 NO MAX gradient 0.0334444049 0.0003000000 NO RMS step 0.0314485451 0.0020000000 NO MAX step 0.0947119364 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0305 Max(Angles) 3.67 Max(Dihed) 5.43 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4456 0.020439 -0.0199 1.4257 2. B(N 2,C 1) 1.4427 0.027210 -0.0269 1.4158 3. B(C 3,N 0) 1.4419 0.011879 -0.0113 1.4306 4. B(C 4,C 3) 1.4528 0.007614 -0.0071 1.4457 5. B(C 5,C 4) 1.4001 0.009204 -0.0072 1.3930 6. B(C 5,N 2) 1.4137 0.033444 -0.0305 1.3831 7. B(N 6,C 4) 1.4115 0.015581 -0.0137 1.3978 8. B(C 7,N 6) 1.3881 -0.005248 0.0041 1.3922 9. B(N 8,C 7) 1.3588 0.029782 -0.0228 1.3360 10. B(N 8,C 5) 1.3914 0.024811 -0.0208 1.3706 11. B(H 9,C 7) 1.0944 -0.001066 0.0013 1.0957 12. B(O 10,C 1) 1.2235 0.002897 -0.0014 1.2221 13. B(O 11,C 3) 1.2221 -0.009516 0.0045 1.2267 14. B(H 12,N 6) 1.0300 -0.002709 0.0030 1.0330 15. B(C 13,N 0) 1.4600 0.003948 -0.0041 1.4559 16. B(H 14,C 13) 1.0700 -0.023389 0.0268 1.0968 17. B(H 15,C 13) 1.0700 -0.026388 0.0302 1.1002 18. B(H 16,C 13) 1.0700 -0.026030 0.0298 1.0998 19. B(H 17,N 2) 1.0300 0.009076 -0.0101 1.0199 20. A(C 1,N 0,C 13) 119.07 0.008113 -1.08 117.98 21. A(C 3,N 0,C 13) 119.07 0.011158 -1.47 117.60 22. A(C 1,N 0,C 3) 121.86 -0.019271 2.55 124.41 23. A(N 2,C 1,O 10) 119.68 -0.007142 0.90 120.58 24. A(N 0,C 1,N 2) 120.09 0.019305 -2.30 117.79 25. A(N 0,C 1,O 10) 120.06 -0.012352 1.48 121.55 26. A(C 5,N 2,H 17) 122.27 0.005462 -0.63 121.64 27. A(C 1,N 2,H 17) 122.27 0.015011 -1.97 120.30 28. A(C 1,N 2,C 5) 115.46 -0.020473 2.59 118.05 29. A(N 0,C 3,C 4) 113.86 0.014454 -1.62 112.23 30. A(C 4,C 3,O 11) 126.18 -0.005701 0.64 126.82 31. A(N 0,C 3,O 11) 119.96 -0.008748 0.98 120.94 32. A(C 3,C 4,N 6) 131.28 0.005761 -0.66 130.62 33. A(C 3,C 4,C 5) 123.27 -0.000900 0.08 123.36 34. A(C 5,C 4,N 6) 105.45 -0.004864 0.58 106.02 35. A(N 2,C 5,C 4) 122.56 0.005919 -0.71 121.85 36. A(C 4,C 5,N 8) 109.57 -0.014726 1.71 111.28 37. A(N 2,C 5,N 8) 127.80 0.008794 -0.97 126.82 38. A(C 7,N 6,H 12) 109.80 -0.014630 2.76 112.56 39. A(C 4,N 6,H 12) 109.80 -0.013929 2.68 112.48 40. A(C 4,N 6,C 7) 108.13 0.029381 -3.20 104.94 41. A(N 8,C 7,H 9) 124.09 0.011678 -1.25 122.84 42. A(N 6,C 7,H 9) 126.46 0.020096 -2.42 124.03 43. A(N 6,C 7,N 8) 109.45 -0.031754 3.67 113.11 44. A(C 5,N 8,C 7) 107.40 0.021978 -2.78 104.63 45. A(H 15,C 13,H 16) 109.47 0.002098 -0.36 109.11 46. A(H 14,C 13,H 16) 109.47 -0.001657 0.26 109.73 47. A(N 0,C 13,H 16) 109.47 -0.003284 0.45 109.92 48. A(H 14,C 13,H 15) 109.47 -0.003389 0.53 110.01 49. A(N 0,C 13,H 15) 109.47 0.000553 -0.09 109.38 50. A(N 0,C 13,H 14) 109.47 0.005678 -0.79 108.68 51. D(N 2,C 1,N 0,C 3) 19.11 0.004015 -1.94 17.17 52. D(N 2,C 1,N 0,C 13) -160.89 0.005574 -2.70 -163.59 53. D(O 10,C 1,N 0,C 13) 14.41 0.002564 -1.47 12.94 54. D(O 10,C 1,N 0,C 3) -165.59 0.001005 -0.71 -166.30 55. D(H 17,N 2,C 1,N 0) 160.49 -0.005154 2.30 162.79 56. D(C 5,N 2,C 1,N 0) -19.51 -0.004139 2.08 -17.43 57. D(C 5,N 2,C 1,O 10) 165.17 -0.000889 0.83 166.00 58. D(H 17,N 2,C 1,O 10) -14.83 -0.001904 1.05 -13.78 59. D(O 11,C 3,N 0,C 13) -8.45 -0.001440 1.28 -7.17 60. D(O 11,C 3,N 0,C 1) 171.55 0.000119 0.52 172.07 61. D(C 4,C 3,N 0,C 1) -9.33 0.000384 0.73 -8.60 62. D(C 4,C 3,N 0,C 13) 170.67 -0.001175 1.49 172.16 63. D(N 6,C 4,C 3,N 0) -178.57 -0.001567 0.79 -177.78 64. D(C 5,C 4,C 3,O 11) -179.42 0.001612 -0.31 -179.73 65. D(C 5,C 4,C 3,N 0) 1.52 0.001342 -0.54 0.98 66. D(N 6,C 4,C 3,O 11) 0.48 -0.001297 1.02 1.50 67. D(N 8,C 5,C 4,N 6) -0.30 0.000204 -0.70 -1.01 68. D(N 2,C 5,C 4,N 6) 176.76 0.000167 -0.17 176.59 69. D(N 2,C 5,C 4,C 3) -3.32 -0.002092 0.87 -2.45 70. D(N 8,C 5,N 2,H 17) 8.53 0.000481 -0.69 7.85 71. D(N 8,C 5,N 2,C 1) -171.47 -0.000534 -0.47 -171.93 72. D(N 8,C 5,C 4,C 3) 179.62 -0.002055 0.33 179.96 73. D(C 4,C 5,N 2,H 17) -167.96 0.001264 -1.41 -169.37 74. D(C 4,C 5,N 2,C 1) 12.04 0.000249 -1.19 10.85 75. D(H 12,N 6,C 4,C 5) 120.17 -0.010062 4.88 125.05 76. D(H 12,N 6,C 4,C 3) -59.75 -0.007541 3.73 -56.02 77. D(C 7,N 6,C 4,C 5) 0.37 -0.001896 1.90 2.28 78. D(C 7,N 6,C 4,C 3) -179.54 0.000626 0.75 -178.79 79. D(H 9,C 7,N 6,C 4) 179.96 -0.001296 0.10 180.07 80. D(N 8,C 7,N 6,H 12) -120.11 0.010943 -5.43 -125.54 81. D(N 8,C 7,N 6,C 4) -0.32 0.003217 -2.50 -2.82 82. D(H 9,C 7,N 6,H 12) 60.17 0.006430 -2.83 57.35 83. D(C 5,N 8,C 7,H 9) 179.85 0.001289 -0.49 179.36 84. D(C 5,N 8,C 7,N 6) 0.13 -0.003128 2.04 2.16 85. D(C 7,N 8,C 5,C 4) 0.12 0.001810 -0.81 -0.69 86. D(C 7,N 8,C 5,N 2) -176.75 0.002017 -1.39 -178.14 87. D(H 16,C 13,N 0,C 1) -120.00 0.000041 0.12 -119.88 88. D(H 15,C 13,N 0,C 3) -60.00 0.000658 -0.39 -60.39 89. D(H 15,C 13,N 0,C 1) 120.00 -0.000857 0.35 120.35 90. D(H 14,C 13,N 0,C 3) -180.00 0.000993 -0.51 -180.51 91. D(H 14,C 13,N 0,C 1) -0.00 -0.000522 0.23 0.23 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.253 %) Internal coordinates : 0.000 s ( 1.399 %) B/P matrices and projection : 0.001 s (26.027 %) Hessian update/contruction : 0.000 s ( 9.968 %) Making the step : 0.001 s (38.968 %) Converting the step to Cartesian: 0.000 s ( 3.031 %) Storing new data : 0.000 s ( 2.244 %) Checking convergence : 0.000 s ( 1.078 %) Final printing : 0.001 s (16.001 %) Total time : 0.003 s Time for energy+gradient : 30.839 s Time for complete geometry iter : 31.025 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.546863 0.678031 -0.232992 C 1.694697 -0.740022 -0.238453 N 0.521377 -1.525465 -0.343957 C 0.316982 1.361768 0.024953 C -0.809045 0.457262 0.085887 C -0.692314 -0.922068 -0.068468 N -2.171006 0.710434 0.272377 C -2.773473 -0.544733 0.268482 N -1.911738 -1.538917 0.035975 H -3.849818 -0.708421 0.392131 O 2.796656 -1.268081 -0.218475 O 0.288664 2.581030 0.156363 H -2.359600 1.239008 1.139644 C 2.728105 1.488934 -0.491229 H 3.582208 0.821804 -0.659832 H 2.555756 2.112081 -1.381464 H 2.930798 2.140938 0.370999 H 0.581898 -2.507420 -0.612895 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.923148 1.281293 -0.440292 1 C 6.0000 0 12.011 3.202513 -1.398440 -0.450611 2 N 7.0000 0 14.007 0.985259 -2.882710 -0.649985 3 C 6.0000 0 12.011 0.599010 2.573369 0.047155 4 C 6.0000 0 12.011 -1.528873 0.864099 0.162304 5 C 6.0000 0 12.011 -1.308285 -1.742456 -0.129386 6 N 7.0000 0 14.007 -4.102607 1.342525 0.514719 7 C 6.0000 0 12.011 -5.241105 -1.029396 0.507357 8 N 7.0000 0 14.007 -3.612661 -2.908131 0.067982 9 H 1.0000 0 1.008 -7.275102 -1.338721 0.741021 10 O 8.0000 0 15.999 5.284914 -2.396325 -0.412858 11 O 8.0000 0 15.999 0.545495 4.877441 0.295483 12 H 1.0000 0 1.008 -4.458999 2.341386 2.153616 13 C 6.0000 0 12.011 5.155371 2.813678 -0.928288 14 H 1.0000 0 1.008 6.769392 1.552985 -1.246902 15 H 1.0000 0 1.008 4.829679 3.991254 -2.610588 16 H 1.0000 0 1.008 5.538406 4.045787 0.701087 17 H 1.0000 0 1.008 1.099628 -4.738337 -1.158203 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.425748943667 0.00000000 0.00000000 N 2 1 0 1.415885146113 117.78158378 0.00000000 C 1 2 3 1.430608361853 124.41516583 17.18597239 C 4 1 2 1.445608019706 112.22215636 351.41915389 C 3 2 1 1.383122583789 118.05514223 342.55739918 N 5 4 1 1.397788446676 130.63673396 182.20213951 C 7 5 4 1.392273344235 104.94967552 181.18290628 N 8 7 5 1.336057474214 113.09317269 357.14506992 H 8 7 5 1.095719669119 124.01652759 180.04657180 O 2 1 3 1.222112192140 121.54618798 176.51850819 O 4 1 2 1.226650236744 120.94525441 172.07900385 H 7 5 4 1.033010452152 112.49343271 303.96609710 C 1 2 3 1.455878179910 117.98052238 196.42134106 H 14 1 2 1.096805138226 108.68121173 0.21811614 H 14 1 2 1.100242617327 109.38311311 120.33585402 H 14 1 2 1.099832409833 109.91750016 240.11609903 H 3 2 1 1.019914913767 120.30242279 162.76860241 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.694275039258 0.00000000 0.00000000 N 2 1 0 2.675635163240 117.78158378 0.00000000 C 1 2 3 2.703458008799 124.41516583 17.18597239 C 4 1 2 2.731803254244 112.22215636 351.41915389 C 3 2 1 2.613722893003 118.05514223 342.55739918 N 5 4 1 2.641437357376 130.63673396 182.20213951 C 7 5 4 2.631015324162 104.94967552 181.18290628 N 8 7 5 2.524782725442 113.09317269 357.14506992 H 8 7 5 2.070610094186 124.01652759 180.04657180 O 2 1 3 2.309457348070 121.54618798 176.51850819 O 4 1 2 2.318033009555 120.94525441 172.07900385 H 7 5 4 1.952106848046 112.49343271 303.96609710 C 1 2 3 2.751211044381 117.98052238 196.42134106 H 14 1 2 2.072661333524 108.68121173 0.21811614 H 14 1 2 2.079157227616 109.38311311 120.33585402 H 14 1 2 2.078382047796 109.91750016 240.11609903 H 3 2 1 1.927359866922 120.30242279 162.76860241 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3645 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9593 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1297 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 324 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 696.838584282801 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.203e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91566 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5087 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6352648785263000 0.00e+00 3.87e-04 6.12e-03 1.69e-02 0.700 1.3 2 -600.6367225098184690 -1.46e-03 3.30e-04 5.44e-03 1.30e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6377713503783298 -1.05e-03 2.43e-04 4.07e-03 9.35e-03 0.700 1.1 4 -600.6384937073090668 -7.22e-04 5.85e-04 9.63e-03 6.65e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6401933234068338 -1.70e-03 4.51e-05 1.38e-03 9.90e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -600.6401967940190616 -3.47e-06 7.13e-05 2.39e-03 2.75e-04 1.3 7 -600.6401792175923902 1.76e-05 5.57e-05 1.89e-03 7.79e-04 1.0 8 -600.6401993001180699 -2.01e-05 2.69e-05 7.84e-04 9.43e-05 1.0 9 -600.6401977180424865 1.58e-06 1.90e-05 4.91e-04 2.09e-04 1.0 10 -600.6401998068571402 -2.09e-06 1.12e-05 3.19e-04 5.78e-05 1.0 11 -600.6401994629110277 3.44e-07 8.00e-06 2.21e-04 1.18e-04 1.0 12 -600.6401998756281273 -4.13e-07 3.19e-06 9.19e-05 1.42e-05 0.9 13 -600.6401998398335991 3.58e-08 2.22e-06 7.04e-05 2.93e-05 0.9 14 -600.6401998824638895 -4.26e-08 8.04e-07 2.69e-05 3.53e-06 0.9 15 -600.6401998808704548 1.59e-09 5.66e-07 1.94e-05 7.69e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.64019988647885 Eh -16344.25076 eV Components: Nuclear Repulsion : 696.83858428280121 Eh 18961.94188 eV Electronic Energy : -1297.47878416928006 Eh -35306.19265 eV One Electron Energy: -2200.02761363751961 Eh -59865.79489 eV Two Electron Energy: 902.54882946823955 Eh 24559.60224 eV Virial components: Potential Energy : -1195.74119660077781 Eh -32537.77215 eV Kinetic Energy : 595.10099671429896 Eh 16193.52138 eV Virial Ratio : 2.00930800520040 DFT components: N(Alpha) : 43.000023648951 electrons N(Beta) : 43.000023648951 electrons N(Total) : 86.000047297901 electrons E(X) : -75.919179587432 Eh E(C) : -2.943984512018 Eh E(XC) : -78.863164099450 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5934e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9434e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.6609e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9014e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.6860e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1854e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 16 sec Finished LeanSCF after 16.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021574321 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.661774207223 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) XC gradient ... done ( 5.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000304596 0.000149814 -0.000032302 2 C : 0.000330143 -0.000235596 -0.000030726 3 N : 0.000140185 -0.000388415 -0.000056868 4 C : 0.000040298 0.000389977 0.000030474 5 C : -0.000343574 0.000026778 0.000047376 6 C : -0.000374781 -0.000164395 0.000027521 7 N : -0.000406829 0.000072717 0.000018527 8 C : -0.000222178 -0.000056025 0.000035797 9 N : -0.000325208 -0.000270280 0.000005256 10 H : -0.000083694 -0.000018752 0.000007829 11 O : 0.000349765 -0.000275796 -0.000005447 12 O : 0.000009023 0.000486244 0.000049767 13 H : -0.000097173 0.000062741 0.000087385 14 C : 0.000391250 0.000264573 -0.000075657 15 H : 0.000089734 0.000022052 -0.000016043 16 H : 0.000077057 0.000075180 -0.000048993 17 H : 0.000081021 0.000072369 0.000011400 18 H : 0.000040365 -0.000213187 -0.000055294 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 ... 0.0014431259 RMS gradient ... 0.0001963846 MAX gradient ... 0.0004862440 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.017895520 0.017506118 -0.000957991 2 C : -0.009899206 0.007495243 0.007928883 3 N : 0.008467499 -0.027777941 -0.008762893 4 C : -0.003657681 -0.004978401 0.001263132 5 C : -0.006242471 0.010024092 -0.000294428 6 C : 0.001269363 0.001452463 0.010311374 7 N : -0.001310161 0.006249488 -0.021763118 8 C : -0.020452906 0.012423375 0.005270971 9 N : 0.008588810 -0.002833207 0.004452135 10 H : 0.001593592 -0.003515029 -0.003027706 11 O : -0.001077423 0.001804598 0.003609896 12 O : 0.000528804 -0.002757098 0.000383746 13 H : 0.008499611 -0.013449473 0.011842737 14 C : 0.002083226 0.002239048 -0.005305845 15 H : -0.002101105 0.003884378 -0.000298470 16 H : 0.001197435 -0.004367416 0.002741084 17 H : -0.001334953 -0.004451673 -0.002429010 18 H : -0.004047955 0.001051435 -0.004964497 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001176176 -0.0000508660 0.0001577101 Norm of the Cartesian gradient ... 0.0621953257 RMS gradient ... 0.0084637118 MAX gradient ... 0.0277779406 ------- TIMINGS ------- Total SCF gradient time .... 7.825 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.296 sec ( 3.8%) RI-J Coulomb gradient .... 1.592 sec ( 20.3%) XC gradient .... 5.907 sec ( 75.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.661774207 Eh Current gradient norm .... 0.062195326 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 .... 0.895387613 Lowest eigenvalues of augmented Hessian: -0.014814095 0.015963654 0.016656289 0.016813873 0.016996216 Length of the computed step .... 0.497312635 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014964 iter: 5 x= 0.000588 g= 229.592161 f(x)= 1.374450 iter: 10 x= -0.045121 g= 2.382687 f(x)= 0.006214 The output lambda is .... -0.045275 (14 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0314485451 Transforming coordinates: Iter 0: RMS(Cart)= 0.0473396617 RMS(Int)= 0.0316189324 Iter 5: RMS(Cart)= 0.0000002758 RMS(Int)= 0.0000002389 done Storing new coordinates .... done The predicted energy change is .... -0.007212919 Previously predicted energy change .... -0.017692445 Actually observed energy change .... -0.020176456 Ratio of predicted to observed change .... 1.140399507 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0201764556 0.0000050000 NO RMS gradient 0.0046007139 0.0001000000 NO MAX gradient 0.0120565220 0.0003000000 NO RMS step 0.0314485451 0.0020000000 NO MAX step 0.1119233274 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0167 Max(Angles) 3.30 Max(Dihed) 6.41 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4257 0.006732 -0.0104 1.4154 2. B(N 2,C 1) 1.4159 0.010659 -0.0167 1.3992 3. B(C 3,N 0) 1.4306 0.002424 -0.0037 1.4269 4. B(C 4,C 3) 1.4456 0.001796 -0.0031 1.4425 5. B(C 5,C 4) 1.3928 0.005772 -0.0071 1.3857 6. B(C 5,N 2) 1.3831 0.009782 -0.0149 1.3683 7. B(N 6,C 4) 1.3978 -0.001275 0.0006 1.3984 8. B(C 7,N 6) 1.3923 -0.000816 0.0003 1.3926 9. B(N 8,C 7) 1.3361 0.010534 -0.0132 1.3229 10. B(N 8,C 5) 1.3705 0.002154 -0.0027 1.3679 11. B(H 9,C 7) 1.0957 -0.001382 0.0027 1.0984 12. B(O 10,C 1) 1.2221 -0.001692 0.0011 1.2232 13. B(O 11,C 3) 1.2267 -0.002712 0.0023 1.2289 14. B(H 12,N 6) 1.0330 0.001509 -0.0026 1.0305 15. B(C 13,N 0) 1.4559 -0.000690 0.0010 1.4569 16. B(H 14,C 13) 1.0968 -0.003951 0.0075 1.1043 17. B(H 15,C 13) 1.1002 -0.004879 0.0092 1.1094 18. B(H 16,C 13) 1.0998 -0.004792 0.0090 1.1088 19. B(H 17,N 2) 1.0199 0.000056 -0.0003 1.0196 20. A(C 1,N 0,C 13) 117.98 0.003085 -0.70 117.28 21. A(C 3,N 0,C 13) 117.60 0.006694 -1.42 116.18 22. A(C 1,N 0,C 3) 124.42 -0.009765 2.12 126.53 23. A(N 2,C 1,O 10) 120.58 -0.004548 0.85 121.43 24. A(N 0,C 1,N 2) 117.78 0.012030 -2.15 115.63 25. A(N 0,C 1,O 10) 121.55 -0.007585 1.39 122.94 26. A(C 5,N 2,H 17) 121.64 0.002560 -0.50 121.14 27. A(C 1,N 2,H 17) 120.30 0.009499 -2.03 118.27 28. A(C 1,N 2,C 5) 118.06 -0.012057 2.53 120.58 29. A(N 0,C 3,C 4) 112.22 0.005234 -0.92 111.30 30. A(C 4,C 3,O 11) 126.83 -0.002200 0.39 127.22 31. A(N 0,C 3,O 11) 120.95 -0.003035 0.54 121.49 32. A(C 3,C 4,N 6) 130.64 0.000326 0.03 130.67 33. A(C 3,C 4,C 5) 123.34 0.000678 -0.08 123.27 34. A(C 5,C 4,N 6) 106.01 -0.000981 0.05 106.06 35. A(N 2,C 5,C 4) 121.85 0.003043 -0.59 121.26 36. A(C 4,C 5,N 8) 111.27 -0.003241 0.67 111.94 37. A(N 2,C 5,N 8) 126.84 0.000178 -0.04 126.80 38. A(C 7,N 6,H 12) 112.62 -0.007462 3.12 115.74 39. A(C 4,N 6,H 12) 112.49 -0.007911 3.30 115.79 40. A(C 4,N 6,C 7) 104.95 0.007944 -1.16 103.79 41. A(N 8,C 7,H 9) 122.82 0.000363 0.14 122.96 42. A(N 6,C 7,H 9) 124.02 0.008395 -1.59 122.42 43. A(N 6,C 7,N 8) 113.09 -0.008660 1.42 114.51 44. A(C 5,N 8,C 7) 104.61 0.004970 -1.01 103.60 45. A(H 15,C 13,H 16) 109.11 0.002367 -0.67 108.44 46. A(H 14,C 13,H 16) 109.73 -0.000661 0.19 109.92 47. A(N 0,C 13,H 16) 109.92 -0.002456 0.51 110.43 48. A(H 14,C 13,H 15) 110.00 -0.001663 0.47 110.47 49. A(N 0,C 13,H 15) 109.38 -0.000345 0.06 109.45 50. A(N 0,C 13,H 14) 108.68 0.002729 -0.56 108.12 51. D(N 2,C 1,N 0,C 3) 17.19 0.003430 -2.99 14.20 52. D(N 2,C 1,N 0,C 13) -163.58 0.004732 -3.97 -167.55 53. D(O 10,C 1,N 0,C 13) 12.94 0.002664 -2.53 10.41 54. D(O 10,C 1,N 0,C 3) -166.30 0.001362 -1.54 -167.84 55. D(H 17,N 2,C 1,N 0) 162.77 -0.004107 3.52 166.28 56. D(C 5,N 2,C 1,N 0) -17.44 -0.003611 3.27 -14.17 57. D(C 5,N 2,C 1,O 10) 166.00 -0.001446 1.81 167.81 58. D(H 17,N 2,C 1,O 10) -13.79 -0.001941 2.05 -11.73 59. D(O 11,C 3,N 0,C 13) -7.16 -0.001491 1.78 -5.37 60. D(O 11,C 3,N 0,C 1) 172.08 -0.000219 0.80 172.88 61. D(C 4,C 3,N 0,C 1) -8.58 -0.000285 1.10 -7.48 62. D(C 4,C 3,N 0,C 13) 172.18 -0.001557 2.08 174.26 63. D(N 6,C 4,C 3,N 0) -177.80 -0.000860 0.84 -176.95 64. D(C 5,C 4,C 3,O 11) -179.71 0.000727 -0.11 -179.82 65. D(C 5,C 4,C 3,N 0) 1.00 0.000800 -0.43 0.57 66. D(N 6,C 4,C 3,O 11) 1.50 -0.000933 1.16 2.66 67. D(N 8,C 5,C 4,N 6) -1.04 0.000160 -0.89 -1.92 68. D(N 2,C 5,C 4,N 6) 176.59 -0.000342 0.03 176.62 69. D(N 2,C 5,C 4,C 3) -2.46 -0.001662 1.03 -1.43 70. D(N 8,C 5,N 2,H 17) 7.84 0.001114 -1.16 6.68 71. D(N 8,C 5,N 2,C 1) -171.94 0.000597 -0.91 -172.86 72. D(N 8,C 5,C 4,C 3) 179.91 -0.001160 0.11 180.02 73. D(C 4,C 5,N 2,H 17) -169.39 0.001766 -2.26 -171.65 74. D(C 4,C 5,N 2,C 1) 10.82 0.001249 -2.01 8.81 75. D(H 12,N 6,C 4,C 5) 125.01 -0.008766 6.24 131.26 76. D(H 12,N 6,C 4,C 3) -56.03 -0.007310 5.14 -50.89 77. D(C 7,N 6,C 4,C 5) 2.23 -0.000244 1.28 3.51 78. D(C 7,N 6,C 4,C 3) -178.82 0.001212 0.18 -178.64 79. D(H 9,C 7,N 6,C 4) -179.95 -0.001378 0.08 -179.88 80. D(N 8,C 7,N 6,H 12) -125.56 0.009524 -6.41 -131.97 81. D(N 8,C 7,N 6,C 4) -2.85 0.000716 -1.34 -4.20 82. D(H 9,C 7,N 6,H 12) 57.35 0.007429 -4.99 52.35 83. D(C 5,N 8,C 7,H 9) 179.34 0.001627 -0.62 178.72 84. D(C 5,N 8,C 7,N 6) 2.20 -0.000711 0.79 2.99 85. D(C 7,N 8,C 5,C 4) -0.66 0.000241 0.10 -0.57 86. D(C 7,N 8,C 5,N 2) -178.14 0.000696 -0.86 -179.00 87. D(H 16,C 13,N 0,C 1) -119.88 0.000305 0.10 -119.78 88. D(H 15,C 13,N 0,C 3) -60.38 0.000202 -0.37 -60.75 89. D(H 15,C 13,N 0,C 1) 120.34 -0.000883 0.57 120.91 90. D(H 14,C 13,N 0,C 3) 179.51 0.000784 -0.64 178.87 91. D(H 14,C 13,N 0,C 1) 0.22 -0.000301 0.30 0.52 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.739 %) Internal coordinates : 0.000 s ( 1.706 %) B/P matrices and projection : 0.001 s (26.691 %) Hessian update/contruction : 0.000 s (10.233 %) Making the step : 0.001 s (38.459 %) Converting the step to Cartesian: 0.000 s ( 2.928 %) Storing new data : 0.000 s ( 1.222 %) Checking convergence : 0.000 s ( 1.393 %) Final printing : 0.001 s (16.629 %) Total time : 0.004 s Time for energy+gradient : 25.669 s Time for complete geometry iter : 25.698 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.530707 0.656198 -0.247604 C 1.701299 -0.748514 -0.280404 N 0.521642 -1.498978 -0.335603 C 0.317218 1.358171 0.018174 C -0.804755 0.454625 0.091875 C -0.686903 -0.916788 -0.066148 N -2.168080 0.707188 0.274356 C -2.741058 -0.562176 0.288800 N -1.893922 -1.549643 0.049045 H -3.820794 -0.719141 0.415399 O 2.800435 -1.285006 -0.299811 O 0.297945 2.579775 0.150486 H -2.407145 1.313939 1.072185 C 2.712952 1.477768 -0.470939 H 3.571396 0.804731 -0.642630 H 2.548464 2.129750 -1.353343 H 2.908593 2.122147 0.409973 H 0.589017 -2.487883 -0.574763 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.892618 1.240035 -0.467904 1 C 6.0000 0 12.011 3.214989 -1.414487 -0.529887 2 N 7.0000 0 14.007 0.985761 -2.832658 -0.634198 3 C 6.0000 0 12.011 0.599455 2.566571 0.034343 4 C 6.0000 0 12.011 -1.520767 0.859117 0.173618 5 C 6.0000 0 12.011 -1.298059 -1.732477 -0.125001 6 N 7.0000 0 14.007 -4.097078 1.336391 0.518459 7 C 6.0000 0 12.011 -5.179849 -1.062358 0.545754 8 N 7.0000 0 14.007 -3.578994 -2.928401 0.092681 9 H 1.0000 0 1.008 -7.220253 -1.358979 0.784990 10 O 8.0000 0 15.999 5.292056 -2.428309 -0.566561 11 O 8.0000 0 15.999 0.563034 4.875069 0.284377 12 H 1.0000 0 1.008 -4.548845 2.482986 2.026136 13 C 6.0000 0 12.011 5.126737 2.792577 -0.889946 14 H 1.0000 0 1.008 6.748960 1.520720 -1.214395 15 H 1.0000 0 1.008 4.815899 4.024645 -2.557447 16 H 1.0000 0 1.008 5.496444 4.010276 0.774737 17 H 1.0000 0 1.008 1.113080 -4.701418 -1.086145 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.415413367830 0.00000000 0.00000000 N 2 1 0 1.399225870157 115.56851326 0.00000000 C 1 2 3 1.426870483376 126.51719213 14.26723546 C 4 1 2 1.442446179588 111.27577335 352.59335452 C 3 2 1 1.368259305920 120.57637671 345.78043246 N 5 4 1 1.398478538526 130.67861469 183.01104959 C 7 5 4 1.392765534733 103.75737560 181.35924778 N 8 7 5 1.322956797375 114.51712838 355.80737659 H 8 7 5 1.098405017877 122.40088290 180.10832812 O 2 1 3 1.223233615293 122.95181188 177.90604078 O 4 1 2 1.228900310029 121.49597129 172.91739946 H 7 5 4 1.030451126283 115.69226609 309.14347645 C 1 2 3 1.456900066656 117.27731624 192.50165495 H 14 1 2 1.104256502392 108.11776818 0.48526564 H 14 1 2 1.109402359595 109.45211746 120.87445375 H 14 1 2 1.108830651349 110.43241668 240.20214371 H 3 2 1 1.019642470549 118.27598956 166.19099557 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.674743631490 0.00000000 0.00000000 N 2 1 0 2.644153694094 115.56851326 0.00000000 C 1 2 3 2.696394442157 126.51719213 14.26723546 C 4 1 2 2.725828242342 111.27577335 352.59335452 C 3 2 1 2.585635368377 120.57637671 345.78043246 N 5 4 1 2.642741441981 130.67861469 183.01104959 C 7 5 4 2.631945429410 103.75737560 181.35924778 N 8 7 5 2.500026034049 114.51712838 355.80737659 H 8 7 5 2.075684667912 122.40088290 180.10832812 O 2 1 3 2.311576530711 122.95181188 177.90604078 O 4 1 2 2.322285031845 121.49597129 172.91739946 H 7 5 4 1.947270423065 115.69226609 309.14347645 C 1 2 3 2.753142130471 117.27731624 192.50165495 H 14 1 2 2.086742371123 108.11776818 0.48526564 H 14 1 2 2.096466631960 109.45211746 120.87445375 H 14 1 2 2.095386259947 110.43241668 240.20214371 H 3 2 1 1.926845023853 118.27598956 166.19099557 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3647 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9610 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1297 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 325 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.036979026163 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.023e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91547 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6437070639136664 0.00e+00 3.12e-04 7.47e-03 2.29e-02 0.700 1.3 2 -600.6448825682922461 -1.18e-03 2.77e-04 6.76e-03 1.77e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6457666660631958 -8.84e-04 2.09e-04 4.89e-03 1.29e-02 0.700 1.1 4 -600.6463851664183267 -6.19e-04 5.04e-04 1.19e-02 9.16e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6478354980132508 -1.45e-03 2.40e-05 4.82e-04 3.26e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -600.6478364872920110 -9.89e-07 2.82e-05 7.31e-04 1.22e-04 1.3 7 -600.6478347653300034 1.72e-06 1.91e-05 6.50e-04 2.76e-04 1.0 8 -600.6478370956068602 -2.33e-06 1.26e-05 3.16e-04 5.01e-05 1.0 9 -600.6478367779585597 3.18e-07 8.47e-06 2.07e-04 7.81e-05 1.0 10 -600.6478372168970736 -4.39e-07 4.40e-06 1.14e-04 1.85e-05 1.0 11 -600.6478371601673416 5.67e-08 3.04e-06 7.77e-05 3.28e-05 0.9 12 -600.6478372287327829 -6.86e-08 1.57e-06 4.49e-05 6.07e-06 0.9 13 -600.6478372246325534 4.10e-09 1.15e-06 3.07e-05 1.62e-05 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.64783723617722 Eh -16344.45859 eV Components: Nuclear Repulsion : 699.03697902616261 Eh 19021.76325 eV Electronic Energy : -1299.68481626233961 Eh -35366.22183 eV One Electron Energy: -2204.35739022676262 Eh -59983.61410 eV Two Electron Energy: 904.67257396442290 Eh 24617.39226 eV Virial components: Potential Energy : -1195.84885459981660 Eh -32540.70167 eV Kinetic Energy : 595.20101736363949 Eh 16196.24308 eV Virial Ratio : 2.00915122742341 DFT components: N(Alpha) : 43.000017393276 electrons N(Beta) : 43.000017393276 electrons N(Total) : 86.000034786553 electrons E(X) : -75.943708225221 Eh E(C) : -2.946640159306 Eh E(XC) : -78.890348384528 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1002e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0688e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1473e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2590e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6219e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3085e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021646121 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.669483357149 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) XC gradient ... done ( 6.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297679 0.000141129 -0.000035297 2 C : 0.000325117 -0.000235242 -0.000040078 3 N : 0.000136482 -0.000374383 -0.000055904 4 C : 0.000041861 0.000384806 0.000028877 5 C : -0.000407093 -0.000018774 0.000055874 6 C : -0.000560780 -0.000103744 0.000066775 7 N : -0.000386960 0.000043357 0.000011572 8 C : 0.000011997 -0.000051461 0.000001345 9 N : -0.000322861 -0.000274050 0.000008946 10 H : -0.000076939 -0.000018539 0.000008106 11 O : 0.000348537 -0.000276029 -0.000019834 12 O : 0.000013938 0.000488710 0.000048690 13 H : -0.000101170 0.000073025 0.000087297 14 C : 0.000390908 0.000267417 -0.000068350 15 H : 0.000089351 0.000021956 -0.000015086 16 H : 0.000076483 0.000075262 -0.000045167 17 H : 0.000080754 0.000072164 0.000012731 18 H : 0.000042697 -0.000215605 -0.000050499 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 ... 0.0014835216 RMS gradient ... 0.0002018817 MAX gradient ... 0.0005607800 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.003788481 0.003549701 -0.000809120 2 C : -0.005616667 0.003215737 0.003443465 3 N : 0.001661099 -0.005912740 -0.002643244 4 C : -0.000198234 -0.003413559 0.000337042 5 C : -0.001460212 -0.001485971 -0.000846925 6 C : 0.000622681 0.000294242 0.006896920 7 N : -0.004747994 0.014162277 -0.018716437 8 C : 0.002109054 0.000231848 0.002809434 9 N : 0.001762534 0.000185529 0.004228033 10 H : 0.000263359 -0.002505603 -0.002918958 11 O : -0.000180414 0.000365645 0.003971769 12 O : -0.000216294 0.001032767 0.000855300 13 H : 0.006149812 -0.009643429 0.011096020 14 C : -0.002664257 -0.001077847 -0.002853424 15 H : 0.000998095 -0.000073704 -0.000418892 16 H : -0.000148331 -0.000441052 -0.001589202 17 H : 0.000233199 -0.000346923 0.001401919 18 H : -0.002355912 0.001863081 -0.004243698 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001142831 0.0000154830 0.0000785991 Norm of the Cartesian gradient ... 0.0336731029 RMS gradient ... 0.0045823289 MAX gradient ... 0.0187164366 ------- TIMINGS ------- Total SCF gradient time .... 7.982 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.291 sec ( 3.6%) RI-J Coulomb gradient .... 1.626 sec ( 20.4%) XC gradient .... 6.036 sec ( 75.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.669483357 Eh Current gradient norm .... 0.033673103 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 .... 0.885903517 Lowest eigenvalues of augmented Hessian: -0.008857177 0.015964061 0.016655388 0.016814608 0.017059588 Length of the computed step .... 0.523611815 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014890 iter: 5 x= 0.007189 g= 1078.993142 f(x)= 3.307346 iter: 10 x= -0.013566 g= 12.999383 f(x)= 0.012374 The output lambda is .... -0.013612 (14 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0471728177 Transforming coordinates: Iter 0: RMS(Cart)= 0.0734455420 RMS(Int)= 0.9297737053 Iter 5: RMS(Cart)= 0.0000024384 RMS(Int)= 0.0000021700 done Storing new coordinates .... done The predicted energy change is .... -0.005246963 Previously predicted energy change .... -0.007212919 Actually observed energy change .... -0.007709150 Ratio of predicted to observed change .... 1.068797446 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0077091499 0.0000050000 NO RMS gradient 0.0021537178 0.0001000000 NO MAX gradient 0.0075443455 0.0003000000 NO RMS step 0.0471728177 0.0020000000 NO MAX step 0.1686737149 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0047 Max(Angles) 3.92 Max(Dihed) 9.66 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4154 -0.000825 -0.0020 1.4134 2. B(N 2,C 1) 1.3992 -0.000366 -0.0047 1.3946 3. B(C 3,N 0) 1.4269 -0.001491 0.0007 1.4276 4. B(C 4,C 3) 1.4424 -0.001262 -0.0000 1.4424 5. B(C 5,C 4) 1.3855 -0.000220 -0.0021 1.3834 6. B(C 5,N 2) 1.3683 -0.002158 -0.0027 1.3656 7. B(N 6,C 4) 1.3985 -0.002147 0.0009 1.3994 8. B(C 7,N 6) 1.3928 0.001886 -0.0036 1.3892 9. B(N 8,C 7) 1.3230 -0.001703 -0.0026 1.3203 10. B(N 8,C 5) 1.3677 -0.003129 0.0036 1.3713 11. B(H 9,C 7) 1.0984 -0.000237 0.0012 1.0996 12. B(O 10,C 1) 1.2232 -0.000385 0.0005 1.2237 13. B(O 11,C 3) 1.2289 0.001122 0.0001 1.2290 14. B(H 12,N 6) 1.0305 0.001485 -0.0033 1.0271 15. B(C 13,N 0) 1.4569 -0.001847 0.0034 1.4603 16. B(H 14,C 13) 1.1043 0.000887 0.0021 1.1064 17. B(H 15,C 13) 1.1094 0.001027 0.0025 1.1119 18. B(H 16,C 13) 1.1088 0.000952 0.0026 1.1114 19. B(H 17,N 2) 1.0196 -0.000967 0.0010 1.0206 20. A(C 1,N 0,C 13) 117.28 0.000128 -0.39 116.89 21. A(C 3,N 0,C 13) 116.18 0.002186 -1.05 115.13 22. A(C 1,N 0,C 3) 126.52 -0.002295 1.43 127.94 23. A(N 2,C 1,O 10) 121.45 -0.001373 0.43 121.87 24. A(N 0,C 1,N 2) 115.57 0.003622 -1.16 114.41 25. A(N 0,C 1,O 10) 122.95 -0.002274 0.78 123.73 26. A(C 5,N 2,H 17) 121.15 0.000036 -0.27 120.88 27. A(C 1,N 2,H 17) 118.28 0.003537 -1.61 116.66 28. A(C 1,N 2,C 5) 120.58 -0.003572 1.88 122.46 29. A(N 0,C 3,C 4) 111.28 -0.000106 -0.29 110.98 30. A(C 4,C 3,O 11) 127.23 -0.000310 0.19 127.42 31. A(N 0,C 3,O 11) 121.50 0.000414 0.11 121.60 32. A(C 3,C 4,N 6) 130.68 -0.001111 0.35 131.03 33. A(C 3,C 4,C 5) 123.23 0.000696 -0.06 123.18 34. A(C 5,C 4,N 6) 106.06 0.000437 -0.32 105.74 35. A(N 2,C 5,C 4) 121.25 0.001111 -0.39 120.86 36. A(C 4,C 5,N 8) 111.92 0.000796 0.18 112.10 37. A(N 2,C 5,N 8) 126.81 -0.001912 0.26 127.07 38. A(C 7,N 6,H 12) 115.67 -0.003330 3.92 119.59 39. A(C 4,N 6,H 12) 115.69 -0.003315 3.82 119.51 40. A(C 4,N 6,C 7) 103.76 -0.001506 0.19 103.95 41. A(N 8,C 7,H 9) 122.93 -0.003038 0.81 123.75 42. A(N 6,C 7,H 9) 122.40 0.002440 -1.03 121.37 43. A(N 6,C 7,N 8) 114.52 0.000649 0.16 114.67 44. A(C 5,N 8,C 7) 103.59 -0.000405 -0.28 103.31 45. A(H 15,C 13,H 16) 108.45 0.001459 -0.70 107.76 46. A(H 14,C 13,H 16) 109.91 -0.000415 0.21 110.12 47. A(N 0,C 13,H 16) 110.43 -0.000711 0.29 110.73 48. A(H 14,C 13,H 15) 110.47 -0.000541 0.38 110.86 49. A(N 0,C 13,H 15) 109.45 -0.000561 0.15 109.60 50. A(N 0,C 13,H 14) 108.12 0.000741 -0.32 107.79 51. D(N 2,C 1,N 0,C 3) 14.27 0.002423 -5.00 9.27 52. D(N 2,C 1,N 0,C 13) -167.50 0.003215 -6.32 -173.82 53. D(O 10,C 1,N 0,C 13) 10.41 0.002436 -5.21 5.20 54. D(O 10,C 1,N 0,C 3) -167.83 0.001645 -3.88 -171.71 55. D(H 17,N 2,C 1,N 0) 166.19 -0.002690 5.86 172.05 56. D(C 5,N 2,C 1,N 0) -14.22 -0.002605 5.28 -8.94 57. D(C 5,N 2,C 1,O 10) 167.84 -0.001816 4.16 172.00 58. D(H 17,N 2,C 1,O 10) -11.75 -0.001901 4.75 -7.00 59. D(O 11,C 3,N 0,C 13) -5.33 -0.001335 3.15 -2.19 60. D(O 11,C 3,N 0,C 1) 172.92 -0.000582 1.83 174.75 61. D(C 4,C 3,N 0,C 1) -7.41 -0.000897 2.26 -5.15 62. D(C 4,C 3,N 0,C 13) 174.34 -0.001650 3.57 177.91 63. D(N 6,C 4,C 3,N 0) -176.99 -0.000333 1.31 -175.68 64. D(C 5,C 4,C 3,O 11) -179.75 0.000166 -0.02 -179.77 65. D(C 5,C 4,C 3,N 0) 0.59 0.000501 -0.47 0.12 66. D(N 6,C 4,C 3,O 11) 2.66 -0.000667 1.76 4.43 67. D(N 8,C 5,C 4,N 6) -1.96 -0.000189 -1.48 -3.44 68. D(N 2,C 5,C 4,N 6) 176.61 -0.000423 -0.22 176.39 69. D(N 2,C 5,C 4,C 3) -1.48 -0.001044 1.17 -0.30 70. D(N 8,C 5,N 2,H 17) 6.63 0.001587 -2.51 4.13 71. D(N 8,C 5,N 2,C 1) -172.95 0.001486 -1.91 -174.86 72. D(N 8,C 5,C 4,C 3) 179.95 -0.000810 -0.08 179.86 73. D(C 4,C 5,N 2,H 17) -171.71 0.001808 -3.97 -175.69 74. D(C 4,C 5,N 2,C 1) 8.71 0.001707 -3.38 5.33 75. D(H 12,N 6,C 4,C 5) 131.25 -0.007544 9.54 140.79 76. D(H 12,N 6,C 4,C 3) -50.86 -0.006807 7.99 -42.86 77. D(C 7,N 6,C 4,C 5) 3.46 0.000261 2.30 5.76 78. D(C 7,N 6,C 4,C 3) -178.64 0.000998 0.75 -177.89 79. D(H 9,C 7,N 6,C 4) -179.89 -0.000996 -0.89 -180.79 80. D(N 8,C 7,N 6,H 12) -131.99 0.007393 -9.66 -141.66 81. D(N 8,C 7,N 6,C 4) -4.19 -0.000401 -2.48 -6.67 82. D(H 9,C 7,N 6,H 12) 52.31 0.006798 -8.08 44.23 83. D(C 5,N 8,C 7,H 9) 178.66 0.001186 -0.07 178.60 84. D(C 5,N 8,C 7,N 6) 2.99 0.000321 1.56 4.55 85. D(C 7,N 8,C 5,C 4) -0.54 -0.000104 0.00 -0.54 86. D(C 7,N 8,C 5,N 2) -179.02 0.000091 -1.32 -180.33 87. D(H 16,C 13,N 0,C 1) -119.80 0.000318 0.23 -119.57 88. D(H 15,C 13,N 0,C 3) -60.71 -0.000058 -0.39 -61.10 89. D(H 15,C 13,N 0,C 1) 120.87 -0.000690 0.82 121.69 90. D(H 14,C 13,N 0,C 3) 178.90 0.000481 -0.75 178.16 91. D(H 14,C 13,N 0,C 1) 0.49 -0.000151 0.46 0.94 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.666 %) Internal coordinates : 0.000 s ( 0.922 %) B/P matrices and projection : 0.003 s (51.519 %) Hessian update/contruction : 0.000 s ( 6.180 %) Making the step : 0.001 s (24.940 %) Converting the step to Cartesian: 0.000 s ( 2.117 %) Storing new data : 0.000 s ( 0.785 %) Checking convergence : 0.000 s ( 0.888 %) Final printing : 0.001 s (11.949 %) Total time : 0.006 s Time for energy+gradient : 23.834 s Time for complete geometry iter : 23.865 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.524177 0.642010 -0.275159 C 1.710002 -0.756929 -0.350190 N 0.526269 -1.493282 -0.328107 C 0.316508 1.351835 0.000298 C -0.803571 0.447451 0.095376 C -0.685050 -0.921884 -0.061968 N -2.170424 0.693663 0.269814 C -2.729649 -0.576981 0.330993 N -1.888685 -1.562880 0.078198 H -3.809896 -0.719566 0.478902 O 2.805153 -1.294180 -0.447238 O 0.303020 2.573806 0.130936 H -2.466444 1.403970 0.950157 C 2.711937 1.476260 -0.435249 H 3.574662 0.806042 -0.610117 H 2.568438 2.168956 -1.293084 H 2.884953 2.092729 0.473188 H 0.605609 -2.494856 -0.507703 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.880278 1.213223 -0.519976 1 C 6.0000 0 12.011 3.231435 -1.430388 -0.661763 2 N 7.0000 0 14.007 0.994504 -2.821894 -0.620032 3 C 6.0000 0 12.011 0.598114 2.554598 0.000563 4 C 6.0000 0 12.011 -1.518530 0.845560 0.180235 5 C 6.0000 0 12.011 -1.294557 -1.742108 -0.117103 6 N 7.0000 0 14.007 -4.101507 1.310832 0.509875 7 C 6.0000 0 12.011 -5.158289 -1.090336 0.625487 8 N 7.0000 0 14.007 -3.569097 -2.953415 0.147773 9 H 1.0000 0 1.008 -7.199659 -1.359782 0.904994 10 O 8.0000 0 15.999 5.300971 -2.445646 -0.845158 11 O 8.0000 0 15.999 0.572624 4.863789 0.247434 12 H 1.0000 0 1.008 -4.660904 2.653118 1.795536 13 C 6.0000 0 12.011 5.124818 2.789726 -0.822501 14 H 1.0000 0 1.008 6.755131 1.523199 -1.152954 15 H 1.0000 0 1.008 4.853644 4.098732 -2.443574 16 H 1.0000 0 1.008 5.451771 3.954685 0.894195 17 H 1.0000 0 1.008 1.144436 -4.714594 -0.959419 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413219859281 0.00000000 0.00000000 N 2 1 0 1.394247950359 114.22504057 0.00000000 C 1 2 3 1.427652755412 127.85358902 9.36732473 C 4 1 2 1.442750277767 110.96347697 354.96878108 C 3 2 1 1.365510754659 122.35956096 350.99557346 N 5 4 1 1.399762542596 130.99935845 184.26859322 C 7 5 4 1.389607726355 103.74620585 182.07022098 N 8 7 5 1.320273713373 114.71124112 353.38468771 H 8 7 5 1.099609293048 121.32131681 179.24039473 O 2 1 3 1.223688540498 123.81374665 178.92923732 O 4 1 2 1.229008959524 121.61059952 174.81029843 H 7 5 4 1.027146668303 119.05190856 317.27538449 C 1 2 3 1.460265187777 116.92052229 186.26636038 H 14 1 2 1.106374130670 107.78860567 0.90645945 H 14 1 2 1.111890307906 109.60417735 121.65391515 H 14 1 2 1.111407409355 110.72597194 240.41162284 H 3 2 1 1.020637048911 116.71070837 171.91875800 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.670598501060 0.00000000 0.00000000 N 2 1 0 2.634746788960 114.22504057 0.00000000 C 1 2 3 2.697872722067 127.85358902 9.36732473 C 4 1 2 2.726402904619 110.96347697 354.96878108 C 3 2 1 2.580441359230 122.35956096 350.99557346 N 5 4 1 2.645167858028 130.99935845 184.26859322 C 7 5 4 2.625978036391 103.74620585 182.07022098 N 8 7 5 2.494955740091 114.71124112 353.38468771 H 8 7 5 2.077960418176 121.32131681 179.24039473 O 2 1 3 2.312436214760 123.81374665 178.92923732 O 4 1 2 2.322490349636 121.61059952 174.81029843 H 7 5 4 1.941025902463 119.05190856 317.27538449 C 1 2 3 2.759501287798 116.92052229 186.26636038 H 14 1 2 2.090744108621 107.78860567 0.90645945 H 14 1 2 2.101168172905 109.60417735 121.65391515 H 14 1 2 2.100255626892 110.72597194 240.41162284 H 3 2 1 1.928724504575 116.71070837 171.91875800 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3650 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9605 la=0 lb=0: 1036 shell pairs la=1 lb=0: 1299 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 488 shell pairs la=2 lb=1: 327 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.023005523018 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.049e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91547 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6444145673915500 0.00e+00 4.14e-04 1.22e-02 4.18e-02 0.700 1.3 2 -600.6470448863158254 -2.63e-03 3.75e-04 1.11e-02 3.23e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6490535786006149 -2.01e-03 2.87e-04 8.24e-03 2.35e-02 0.700 1.1 4 -600.6504703011016773 -1.42e-03 7.00e-04 1.98e-02 1.67e-02 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6537785451555465 -3.31e-03 4.20e-05 9.56e-04 6.48e-04 1.3 *** Restarting incremental Fock matrix formation *** 6 -600.6537776673617373 8.78e-07 1.03e-04 3.06e-03 3.76e-04 1.3 7 -600.6537395484151602 3.81e-05 8.15e-05 2.48e-03 1.23e-03 1.0 8 -600.6537818299518676 -4.23e-05 1.09e-05 2.52e-04 4.56e-05 1.0 9 -600.6537814992971107 3.31e-07 7.84e-06 1.81e-04 1.28e-04 1.0 10 -600.6537818942208560 -3.95e-07 4.58e-06 1.32e-04 2.09e-05 0.9 11 -600.6537818387146217 5.55e-08 3.00e-06 8.63e-05 3.59e-05 0.9 12 -600.6537819147190476 -7.60e-08 7.20e-07 2.03e-05 3.01e-06 0.9 13 -600.6537819112199941 3.50e-09 4.61e-07 1.50e-05 6.25e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.65378191740251 Eh -16344.62035 eV Components: Nuclear Repulsion : 699.02300552301767 Eh 19021.38301 eV Electronic Energy : -1299.67678744042018 Eh -35366.00336 eV One Electron Energy: -2204.32677822797086 Eh -59982.78110 eV Two Electron Energy: 904.64999078755068 Eh 24616.77774 eV Virial components: Potential Energy : -1195.83993305418198 Eh -32540.45890 eV Kinetic Energy : 595.18615113677947 Eh 16195.83855 eV Virial Ratio : 2.00918642137452 DFT components: N(Alpha) : 43.000002994841 electrons N(Beta) : 43.000002994841 electrons N(Total) : 86.000005989682 electrons E(X) : -75.943983432976 Eh E(C) : -2.946961786925 Eh E(XC) : -78.890945219901 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4991e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4969e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6101e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.4757e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.2480e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1219e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021633626 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.675415543052 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) XC gradient ... done ( 6.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000292951 0.000136638 -0.000039929 2 C : 0.000326787 -0.000235398 -0.000055421 3 N : 0.000135989 -0.000366270 -0.000058837 4 C : 0.000043311 0.000382168 0.000025919 5 C : -0.000416095 -0.000028279 0.000061985 6 C : -0.000605292 -0.000090790 0.000086085 7 N : -0.000376727 0.000023765 0.000010731 8 C : 0.000060182 -0.000050921 -0.000008406 9 N : -0.000321069 -0.000275386 0.000017246 10 H : -0.000074935 -0.000018635 0.000010010 11 O : 0.000344506 -0.000274346 -0.000044628 12 O : 0.000017342 0.000488652 0.000045409 13 H : -0.000106373 0.000086360 0.000080819 14 C : 0.000388919 0.000269465 -0.000054170 15 H : 0.000089120 0.000021573 -0.000013656 16 H : 0.000074990 0.000075458 -0.000039865 17 H : 0.000080972 0.000072198 0.000016856 18 H : 0.000045424 -0.000216251 -0.000040148 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 ... 0.0014977433 RMS gradient ... 0.0002038170 MAX gradient ... 0.0006052920 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.004028350 -0.003835675 -0.001877534 2 C : 0.000111580 -0.000342749 0.001122717 3 N : -0.001230731 0.004883399 0.000437995 4 C : 0.001111436 -0.000209413 0.000297564 5 C : 0.002686618 -0.007178784 0.002058687 6 C : 0.002304158 0.001385706 0.002363164 7 N : -0.008270779 0.016528020 -0.018539236 8 C : 0.009517920 -0.006435508 0.005592374 9 N : -0.004385267 0.000332758 0.002068248 10 H : -0.000601229 -0.000932535 -0.002288140 11 O : 0.000944081 -0.000624053 0.002566088 12 O : -0.000110170 0.001596896 0.000672517 13 H : 0.003524672 -0.006207343 0.009260055 14 C : -0.002935382 -0.001280212 -0.000667056 15 H : 0.001734675 -0.001404157 -0.000030944 16 H : -0.000705170 0.001319358 -0.002307098 17 H : 0.001053130 0.001268814 0.001983681 18 H : -0.000721193 0.001135478 -0.002713080 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000883349 0.0001737682 0.0000211467 Norm of the Cartesian gradient ... 0.0346970264 RMS gradient ... 0.0047216672 MAX gradient ... 0.0185392358 ------- TIMINGS ------- Total SCF gradient time .... 8.365 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.289 sec ( 3.5%) RI-J Coulomb gradient .... 1.643 sec ( 19.6%) XC gradient .... 6.402 sec ( 76.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.675415543 Eh Current gradient norm .... 0.034697026 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 .... 0.893238447 Lowest eigenvalues of augmented Hessian: -0.005813049 0.015958153 0.016417716 0.016779856 0.016817064 Length of the computed step .... 0.503318266 The final length of the internal step .... 0.503318266 Converting the step to Cartesian space: Initial RMS(Int)= 0.0527620907 Transforming coordinates: Iter 0: RMS(Cart)= 0.0743102734 RMS(Int)= 0.9231063621 Iter 5: RMS(Cart)= 0.0000036759 RMS(Int)= 0.0000034194 done Storing new coordinates .... done The predicted energy change is .... -0.003642832 Previously predicted energy change .... -0.005246963 Actually observed energy change .... -0.005932186 Ratio of predicted to observed change .... 1.130594103 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0059321859 0.0000050000 NO RMS gradient 0.0019508498 0.0001000000 NO MAX gradient 0.0057043790 0.0003000000 NO RMS step 0.0527620907 0.0020000000 NO MAX step 0.1990122077 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0088 Max(Angles) 5.03 Max(Dihed) 11.40 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4132 -0.002512 0.0011 1.4143 2. B(N 2,C 1) 1.3942 -0.003074 -0.0003 1.3940 3. B(C 3,N 0) 1.4277 -0.001324 0.0012 1.4288 4. B(C 4,C 3) 1.4428 -0.001051 0.0004 1.4432 5. B(C 5,C 4) 1.3834 -0.002606 0.0016 1.3850 6. B(C 5,N 2) 1.3655 -0.003785 0.0006 1.3661 7. B(N 6,C 4) 1.3998 0.001632 -0.0053 1.3945 8. B(C 7,N 6) 1.3896 0.004032 -0.0088 1.3808 9. B(N 8,C 7) 1.3203 -0.005071 0.0028 1.3231 10. B(N 8,C 5) 1.3709 -0.000338 0.0011 1.3719 11. B(H 9,C 7) 1.0996 0.000404 -0.0001 1.0995 12. B(O 10,C 1) 1.2237 0.000916 -0.0006 1.2231 13. B(O 11,C 3) 1.2290 0.001660 -0.0007 1.2283 14. B(H 12,N 6) 1.0271 0.000823 -0.0033 1.0239 15. B(C 13,N 0) 1.4603 -0.000637 0.0024 1.4627 16. B(H 14,C 13) 1.1064 0.002208 -0.0006 1.1058 17. B(H 15,C 13) 1.1119 0.002692 -0.0010 1.1109 18. B(H 16,C 13) 1.1114 0.002490 -0.0005 1.1109 19. B(H 17,N 2) 1.0206 -0.000693 0.0009 1.0215 20. A(C 1,N 0,C 13) 116.92 -0.000964 -0.17 116.75 21. A(C 3,N 0,C 13) 115.16 -0.001103 -0.55 114.61 22. A(C 1,N 0,C 3) 127.85 0.002070 0.67 128.53 23. A(N 2,C 1,O 10) 121.95 0.001032 0.05 122.00 24. A(N 0,C 1,N 2) 114.23 -0.002273 -0.31 113.91 25. A(N 0,C 1,O 10) 123.81 0.001241 0.28 124.10 26. A(C 5,N 2,H 17) 120.92 -0.001152 -0.01 120.91 27. A(C 1,N 2,H 17) 116.71 -0.000593 -1.05 115.66 28. A(C 1,N 2,C 5) 122.36 0.001743 1.06 123.42 29. A(N 0,C 3,C 4) 110.96 -0.001671 -0.03 110.93 30. A(C 4,C 3,O 11) 127.43 0.000637 0.05 127.48 31. A(N 0,C 3,O 11) 121.61 0.001035 -0.02 121.59 32. A(C 3,C 4,N 6) 131.00 -0.001153 0.54 131.54 33. A(C 3,C 4,C 5) 123.12 -0.000169 0.11 123.23 34. A(C 5,C 4,N 6) 105.78 0.001316 -0.71 105.07 35. A(N 2,C 5,C 4) 120.82 0.000105 -0.37 120.45 36. A(C 4,C 5,N 8) 112.08 0.001235 0.08 112.16 37. A(N 2,C 5,N 8) 127.09 -0.001338 0.28 127.37 38. A(C 7,N 6,H 12) 119.16 -0.001324 5.03 124.19 39. A(C 4,N 6,H 12) 119.05 -0.000316 4.35 123.40 40. A(C 4,N 6,C 7) 103.75 -0.004822 1.04 104.78 41. A(N 8,C 7,H 9) 123.69 -0.002773 1.05 124.74 42. A(N 6,C 7,H 9) 121.32 -0.000945 -0.55 120.77 43. A(N 6,C 7,N 8) 114.71 0.003602 -0.62 114.10 44. A(C 5,N 8,C 7) 103.28 -0.001610 -0.02 103.25 45. A(H 15,C 13,H 16) 107.77 0.000297 -0.54 107.22 46. A(H 14,C 13,H 16) 110.11 -0.000529 0.31 110.42 47. A(N 0,C 13,H 16) 110.73 0.000975 -0.08 110.65 48. A(H 14,C 13,H 15) 110.86 0.000288 0.22 111.09 49. A(N 0,C 13,H 15) 109.60 -0.000758 0.29 109.89 50. A(N 0,C 13,H 14) 107.79 -0.000266 -0.19 107.60 51. D(N 2,C 1,N 0,C 3) 9.37 0.001320 -5.93 3.44 52. D(N 2,C 1,N 0,C 13) -173.73 0.001352 -6.20 -179.93 53. D(O 10,C 1,N 0,C 13) 5.20 0.001331 -5.30 -0.11 54. D(O 10,C 1,N 0,C 3) -171.70 0.001298 -5.03 -176.73 55. D(H 17,N 2,C 1,N 0) 171.92 -0.001197 6.51 178.43 56. D(C 5,N 2,C 1,N 0) -9.00 -0.001344 5.83 -3.18 57. D(C 5,N 2,C 1,O 10) 172.04 -0.001326 4.95 176.99 58. D(H 17,N 2,C 1,O 10) -7.03 -0.001180 5.63 -1.40 59. D(O 11,C 3,N 0,C 13) -2.13 -0.000569 2.77 0.63 60. D(O 11,C 3,N 0,C 1) 174.81 -0.000535 2.52 177.34 61. D(C 4,C 3,N 0,C 1) -5.03 -0.000930 3.14 -1.89 62. D(C 4,C 3,N 0,C 13) 178.02 -0.000964 3.38 181.41 63. D(N 6,C 4,C 3,N 0) -175.73 0.000392 0.21 -175.52 64. D(C 5,C 4,C 3,O 11) -179.68 -0.000122 0.35 -179.33 65. D(C 5,C 4,C 3,N 0) 0.15 0.000302 -0.31 -0.16 66. D(N 6,C 4,C 3,O 11) 4.44 -0.000032 0.87 5.31 67. D(N 8,C 5,C 4,N 6) -3.44 -0.001022 -0.44 -3.87 68. D(N 2,C 5,C 4,N 6) 176.41 -0.000629 0.20 176.61 69. D(N 2,C 5,C 4,C 3) -0.36 -0.000481 0.60 0.24 70. D(N 8,C 5,N 2,H 17) 4.05 0.001518 -3.55 0.49 71. D(N 8,C 5,N 2,C 1) -174.99 0.001664 -2.84 -177.83 72. D(N 8,C 5,C 4,C 3) 179.79 -0.000874 -0.04 179.75 73. D(C 4,C 5,N 2,H 17) -175.77 0.001057 -4.27 -180.04 74. D(C 4,C 5,N 2,C 1) 5.19 0.001203 -3.55 1.63 75. D(H 12,N 6,C 4,C 5) 140.86 -0.005596 10.33 151.19 76. D(H 12,N 6,C 4,C 3) -42.72 -0.005704 9.88 -32.85 77. D(C 7,N 6,C 4,C 5) 5.65 0.001612 -0.31 5.35 78. D(C 7,N 6,C 4,C 3) -177.93 0.001504 -0.76 -178.69 79. D(H 9,C 7,N 6,C 4) 179.24 -0.001026 -1.18 178.06 80. D(N 8,C 7,N 6,H 12) -141.76 0.004276 -9.51 -151.27 81. D(N 8,C 7,N 6,C 4) -6.62 -0.002387 0.71 -5.90 82. D(H 9,C 7,N 6,H 12) 44.09 0.005637 -11.40 32.69 83. D(C 5,N 8,C 7,H 9) 178.49 0.000705 0.72 179.21 84. D(C 5,N 8,C 7,N 6) 4.50 0.001969 -0.95 3.55 85. D(C 7,N 8,C 5,C 4) -0.49 -0.000495 0.89 0.40 86. D(C 7,N 8,C 5,N 2) 179.67 -0.000921 0.21 179.89 87. D(H 16,C 13,N 0,C 1) -119.59 0.000184 -0.04 -119.62 88. D(H 15,C 13,N 0,C 3) -61.05 -0.000177 0.41 -60.64 89. D(H 15,C 13,N 0,C 1) 121.65 -0.000306 0.51 122.16 90. D(H 14,C 13,N 0,C 3) 178.20 0.000079 0.08 178.28 91. D(H 14,C 13,N 0,C 1) 0.91 -0.000050 0.18 1.08 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.514 %) Internal coordinates : 0.000 s ( 1.755 %) B/P matrices and projection : 0.001 s (30.179 %) Hessian update/contruction : 0.000 s (12.801 %) Making the step : 0.001 s (24.708 %) Converting the step to Cartesian: 0.000 s ( 3.889 %) Storing new data : 0.000 s ( 1.686 %) Checking convergence : 0.000 s ( 3.235 %) Final printing : 0.001 s (20.234 %) Total time : 0.003 s Time for energy+gradient : 24.388 s Time for complete geometry iter : 24.416 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.521904 0.636481 -0.297380 C 1.710336 -0.759212 -0.421147 N 0.531909 -1.495156 -0.314422 C 0.315080 1.347843 -0.016523 C -0.802093 0.441115 0.102264 C -0.683099 -0.930765 -0.046783 N -2.165788 0.675505 0.285284 C -2.727132 -0.585588 0.352990 N -1.881946 -1.574602 0.114601 H -3.805796 -0.711878 0.524748 O 2.794973 -1.292486 -0.608529 O 0.303005 2.569470 0.110910 H -2.516940 1.472737 0.823296 C 2.715482 1.475511 -0.401906 H 3.577855 0.808658 -0.587530 H 2.591452 2.207839 -1.228020 H 2.868754 2.056698 0.532341 H 0.629053 -2.506005 -0.425148 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.875983 1.202775 -0.561967 1 C 6.0000 0 12.011 3.232066 -1.434704 -0.795852 2 N 7.0000 0 14.007 1.005162 -2.825436 -0.594171 3 C 6.0000 0 12.011 0.595416 2.547053 -0.031224 4 C 6.0000 0 12.011 -1.515736 0.833587 0.193252 5 C 6.0000 0 12.011 -1.290870 -1.758892 -0.088406 6 N 7.0000 0 14.007 -4.092746 1.276520 0.539109 7 C 6.0000 0 12.011 -5.153534 -1.106601 0.667055 8 N 7.0000 0 14.007 -3.556362 -2.975567 0.216565 9 H 1.0000 0 1.008 -7.191913 -1.345254 0.991629 10 O 8.0000 0 15.999 5.281733 -2.442445 -1.149953 11 O 8.0000 0 15.999 0.572597 4.855594 0.209590 12 H 1.0000 0 1.008 -4.756327 2.783070 1.555804 13 C 6.0000 0 12.011 5.131517 2.788311 -0.759492 14 H 1.0000 0 1.008 6.761166 1.528143 -1.110270 15 H 1.0000 0 1.008 4.897135 4.172210 -2.320621 16 H 1.0000 0 1.008 5.421159 3.886596 1.005978 17 H 1.0000 0 1.008 1.188737 -4.735662 -0.803413 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413784160218 0.00000000 0.00000000 N 2 1 0 1.393446765561 113.70127401 0.00000000 C 1 2 3 1.428754575323 128.41153888 3.45623262 C 4 1 2 1.443724507997 110.92169740 358.17546595 C 3 2 1 1.366166630876 123.29416959 356.80827186 N 5 4 1 1.395743163145 131.40407046 184.45660490 C 7 5 4 1.382045341069 104.47940704 181.30971990 N 8 7 5 1.322617797559 114.45289993 354.32007666 H 8 7 5 1.099529560888 120.72513584 178.27264000 O 2 1 3 1.223082420797 124.19672159 179.78757795 O 4 1 2 1.228315228519 121.59258934 177.36699093 H 7 5 4 1.023886231820 122.32661464 327.41683644 C 1 2 3 1.462710999808 116.82447370 180.13147031 H 14 1 2 1.105819048328 107.60450848 1.11453346 H 14 1 2 1.110923802087 109.88696723 122.18970044 H 14 1 2 1.110894687324 110.64552442 240.39058804 H 3 2 1 1.021524348931 115.71543389 178.37613272 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671664875288 0.00000000 0.00000000 N 2 1 0 2.633232769109 113.70127401 0.00000000 C 1 2 3 2.699954859947 128.41153888 3.45623262 C 4 1 2 2.728243932944 110.92169740 358.17546595 C 3 2 1 2.581680785657 123.29416959 356.80827186 N 5 4 1 2.637572331637 131.40407046 184.45660490 C 7 5 4 2.611687199282 104.47940704 181.30971990 N 8 7 5 2.499385417236 114.45289993 354.32007666 H 8 7 5 2.077809746229 120.72513584 178.27264000 O 2 1 3 2.311290814520 124.19672159 179.78757795 O 4 1 2 2.321179388025 121.59258934 177.36699093 H 7 5 4 1.934864570432 122.32661464 327.41683644 C 1 2 3 2.764123202712 116.82447370 180.13147031 H 14 1 2 2.089695155014 107.60450848 1.11453346 H 14 1 2 2.099341741599 109.88696723 122.18970044 H 14 1 2 2.099286722670 110.64552442 240.39058804 H 3 2 1 1.930401258612 115.71543389 178.37613272 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3649 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9599 la=0 lb=0: 1035 shell pairs la=1 lb=0: 1300 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 327 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.836117946974 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.079e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91556 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6475683597014950 0.00e+00 4.12e-04 1.44e-02 4.82e-02 0.700 1.3 2 -600.6505280287586857 -2.96e-03 3.72e-04 1.31e-02 3.73e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6527866327586480 -2.26e-03 2.84e-04 9.75e-03 2.71e-02 0.700 1.1 4 -600.6543798131843914 -1.59e-03 6.92e-04 2.33e-02 1.92e-02 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6580956143328649 -3.72e-03 3.76e-05 8.64e-04 5.74e-04 1.1 *** Restarting incremental Fock matrix formation *** 6 -600.6580957620759591 -1.48e-07 8.52e-05 2.71e-03 2.69e-04 1.4 7 -600.6580708829870900 2.49e-05 6.63e-05 2.17e-03 1.04e-03 1.3 8 -600.6580987346518441 -2.79e-05 8.28e-06 2.09e-04 4.15e-05 1.3 9 -600.6580985813121742 1.53e-07 5.45e-06 1.57e-04 9.49e-05 1.0 10 -600.6580987754997523 -1.94e-07 2.72e-06 7.19e-05 1.30e-05 1.0 11 -600.6580987540534124 2.14e-08 1.79e-06 5.96e-05 2.44e-05 1.0 12 -600.6580987794023940 -2.53e-08 9.34e-07 2.42e-05 4.79e-06 1.0 13 -600.6580987760918333 3.31e-09 5.74e-07 1.85e-05 9.88e-06 0.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.65809877615618 Eh -16344.73782 eV Components: Nuclear Repulsion : 698.83611794697447 Eh 19016.29754 eV Electronic Energy : -1299.49421672313065 Eh -35361.03536 eV One Electron Energy: -2203.97470502271244 Eh -59973.20070 eV Two Electron Energy: 904.48048829958168 Eh 24612.16534 eV Virial components: Potential Energy : -1195.82370059614368 Eh -32540.01720 eV Kinetic Energy : 595.16560181998739 Eh 16195.27938 eV Virial Ratio : 2.00922851881791 DFT components: N(Alpha) : 43.000005825085 electrons N(Beta) : 43.000005825085 electrons N(Total) : 86.000011650171 electrons E(X) : -75.944965523813 Eh E(C) : -2.947175535789 Eh E(XC) : -78.892141059602 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.3106e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8470e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.7389e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.7446e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.8843e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1841e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021615890 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.679714665694 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000291495 0.000135948 -0.000043723 2 C : 0.000327233 -0.000235124 -0.000071966 3 N : 0.000135919 -0.000363643 -0.000061381 4 C : 0.000043715 0.000381643 0.000023247 5 C : -0.000406504 -0.000024807 0.000065202 6 C : -0.000609872 -0.000085972 0.000094977 7 N : -0.000365228 0.000003054 0.000018549 8 C : 0.000050243 -0.000055748 -0.000007413 9 N : -0.000319137 -0.000275402 0.000027480 10 H : -0.000075414 -0.000018651 0.000011140 11 O : 0.000339554 -0.000272213 -0.000072133 12 O : 0.000018486 0.000488504 0.000041423 13 H : -0.000112575 0.000099579 0.000070404 14 C : 0.000388288 0.000270320 -0.000040938 15 H : 0.000089343 0.000021362 -0.000012704 16 H : 0.000073617 0.000075771 -0.000035129 17 H : 0.000082153 0.000072051 0.000021326 18 H : 0.000048685 -0.000216672 -0.000028361 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 ... 0.0014932726 RMS gradient ... 0.0002032087 MAX gradient ... 0.0006098722 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.006603352 -0.006526629 -0.002162018 2 C : 0.004598529 -0.002529428 -0.000546049 3 N : -0.002840608 0.008994027 0.001384360 4 C : 0.001179174 0.002782079 -0.000463671 5 C : 0.003472545 -0.008129118 0.003793567 6 C : 0.002206443 0.001436202 -0.000992942 7 N : -0.008418148 0.014276343 -0.013785683 8 C : 0.010124513 -0.008337084 0.002877778 9 N : -0.005557638 -0.000260117 0.002505964 10 H : -0.000829094 0.000679195 -0.001219752 11 O : 0.000152068 -0.000753305 0.000685517 12 O : 0.000191960 0.000517900 0.000443297 13 H : 0.001706862 -0.003580029 0.006974678 14 C : -0.001599237 -0.000651485 0.000847527 15 H : 0.001250495 -0.001544043 0.000276949 16 H : -0.000773046 0.001705109 -0.001326190 17 H : 0.001065858 0.001571864 0.001287783 18 H : 0.000672675 0.000348518 -0.000581116 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000379056 0.0002071368 -0.0000565212 Norm of the Cartesian gradient ... 0.0330058236 RMS gradient ... 0.0044915237 MAX gradient ... 0.0142763427 ------- TIMINGS ------- Total SCF gradient time .... 9.450 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.275 sec ( 2.9%) RI-J Coulomb gradient .... 1.722 sec ( 18.2%) XC gradient .... 7.422 sec ( 78.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.679714666 Eh Current gradient norm .... 0.033005824 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 .... 0.915637039 Lowest eigenvalues of augmented Hessian: -0.003550399 0.012885909 0.015969524 0.016812162 0.017172522 Length of the computed step .... 0.439045134 The final length of the internal step .... 0.439045134 Converting the step to Cartesian space: Initial RMS(Int)= 0.0460244356 Transforming coordinates: Iter 0: RMS(Cart)= 0.0505133958 RMS(Int)= 1.8499974094 Iter 5: RMS(Cart)= 0.0000020327 RMS(Int)= 0.0000019218 done Storing new coordinates .... done The predicted energy change is .... -0.002117388 Previously predicted energy change .... -0.003642832 Actually observed energy change .... -0.004299123 Ratio of predicted to observed change .... 1.180159440 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0042991226 0.0000050000 NO RMS gradient 0.0018937107 0.0001000000 NO MAX gradient 0.0050602950 0.0003000000 NO RMS step 0.0460244356 0.0020000000 NO MAX step 0.1943018554 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0102 Max(Angles) 3.90 Max(Dihed) 11.13 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) 1.4138 -0.002213 0.0025 1.4163 2. B(N 2,C 1) 1.3934 -0.003023 0.0026 1.3961 3. B(C 3,N 0) 1.4288 -0.000338 0.0004 1.4291 4. B(C 4,C 3) 1.4437 -0.000091 0.0003 1.4440 5. B(C 5,C 4) 1.3851 -0.002752 0.0041 1.3892 6. B(C 5,N 2) 1.3662 -0.003199 0.0035 1.3696 7. B(N 6,C 4) 1.3957 0.002991 -0.0078 1.3879 8. B(C 7,N 6) 1.3820 0.003939 -0.0102 1.3719 9. B(N 8,C 7) 1.3226 -0.004934 0.0063 1.3289 10. B(N 8,C 5) 1.3703 0.001272 -0.0022 1.3681 11. B(H 9,C 7) 1.0995 0.000545 -0.0010 1.0985 12. B(O 10,C 1) 1.2231 0.000358 -0.0005 1.2226 13. B(O 11,C 3) 1.2283 0.000559 -0.0005 1.2278 14. B(H 12,N 6) 1.0239 0.000290 -0.0026 1.0213 15. B(C 13,N 0) 1.4627 0.000498 0.0004 1.4631 16. B(H 14,C 13) 1.1058 0.001859 -0.0025 1.1033 17. B(H 15,C 13) 1.1109 0.002195 -0.0031 1.1078 18. B(H 16,C 13) 1.1109 0.002054 -0.0026 1.1083 19. B(H 17,N 2) 1.0215 -0.000218 0.0005 1.0221 20. A(C 1,N 0,C 13) 116.82 -0.001003 0.11 116.93 21. A(C 3,N 0,C 13) 114.69 -0.002698 0.21 114.90 22. A(C 1,N 0,C 3) 128.41 0.003681 -0.32 128.10 23. A(N 2,C 1,O 10) 122.10 0.001762 -0.19 121.92 24. A(N 0,C 1,N 2) 113.70 -0.004923 0.43 114.13 25. A(N 0,C 1,O 10) 124.20 0.003161 -0.28 123.92 26. A(C 5,N 2,H 17) 120.97 -0.001374 0.27 121.24 27. A(C 1,N 2,H 17) 115.72 -0.002905 -0.10 115.62 28. A(C 1,N 2,C 5) 123.29 0.004273 -0.18 123.12 29. A(N 0,C 3,C 4) 110.92 -0.001798 0.15 111.08 30. A(C 4,C 3,O 11) 127.48 0.001042 -0.11 127.37 31. A(N 0,C 3,O 11) 121.59 0.000756 -0.07 121.52 32. A(C 3,C 4,N 6) 131.40 -0.000623 0.44 131.84 33. A(C 3,C 4,C 5) 123.14 -0.000788 0.21 123.36 34. A(C 5,C 4,N 6) 105.33 0.001391 -0.66 104.67 35. A(N 2,C 5,C 4) 120.44 -0.000458 -0.26 120.18 36. A(C 4,C 5,N 8) 112.18 0.001163 -0.04 112.14 37. A(N 2,C 5,N 8) 127.38 -0.000711 0.24 127.62 38. A(C 7,N 6,H 12) 123.06 0.000122 3.90 126.96 39. A(C 4,N 6,H 12) 122.33 0.001620 2.95 125.27 40. A(C 4,N 6,C 7) 104.48 -0.005060 1.43 105.91 41. A(N 8,C 7,H 9) 124.69 -0.001357 0.89 125.58 42. A(N 6,C 7,H 9) 120.73 -0.002883 0.20 120.92 43. A(N 6,C 7,N 8) 114.45 0.004190 -0.90 113.55 44. A(C 5,N 8,C 7) 103.24 -0.001883 0.31 103.55 45. A(H 15,C 13,H 16) 107.21 -0.000620 -0.16 107.05 46. A(H 14,C 13,H 16) 110.43 -0.000380 0.30 110.73 47. A(N 0,C 13,H 16) 110.65 0.001649 -0.40 110.25 48. A(H 14,C 13,H 15) 111.09 0.000781 -0.07 111.02 49. A(N 0,C 13,H 15) 109.89 -0.000614 0.32 110.21 50. A(N 0,C 13,H 14) 107.60 -0.000780 0.01 107.61 51. D(N 2,C 1,N 0,C 3) 3.46 0.000284 -3.96 -0.50 52. D(N 2,C 1,N 0,C 13) -179.87 -0.000266 -2.33 -182.20 53. D(O 10,C 1,N 0,C 13) -0.08 0.000079 -2.30 -2.38 54. D(O 10,C 1,N 0,C 3) -176.76 0.000629 -3.93 -180.68 55. D(H 17,N 2,C 1,N 0) 178.38 0.000117 3.38 181.76 56. D(C 5,N 2,C 1,N 0) -3.19 -0.000183 3.60 0.41 57. D(C 5,N 2,C 1,O 10) 177.02 -0.000524 3.59 180.60 58. D(H 17,N 2,C 1,O 10) -1.42 -0.000224 3.37 1.96 59. D(O 11,C 3,N 0,C 13) 0.63 0.000150 1.21 1.84 60. D(O 11,C 3,N 0,C 1) 177.37 -0.000349 2.84 180.21 61. D(C 4,C 3,N 0,C 1) -1.82 -0.000403 2.44 0.61 62. D(C 4,C 3,N 0,C 13) -178.56 0.000095 0.81 -177.75 63. D(N 6,C 4,C 3,N 0) -175.54 0.000507 -0.22 -175.77 64. D(C 5,C 4,C 3,O 11) -179.32 0.000134 -0.56 -179.88 65. D(C 5,C 4,C 3,N 0) -0.19 0.000187 -0.12 -0.31 66. D(N 6,C 4,C 3,O 11) 5.32 0.000454 -0.66 4.67 67. D(N 8,C 5,C 4,N 6) -3.76 -0.001251 0.81 -2.95 68. D(N 2,C 5,C 4,N 6) 176.65 -0.000436 0.08 176.73 69. D(N 2,C 5,C 4,C 3) 0.27 -0.000128 -0.03 0.24 70. D(N 8,C 5,N 2,H 17) 0.43 0.000851 -2.77 -2.34 71. D(N 8,C 5,N 2,C 1) -177.92 0.001183 -2.96 -180.88 72. D(N 8,C 5,C 4,C 3) 179.85 -0.000944 0.70 180.56 73. D(C 4,C 5,N 2,H 17) 179.95 -0.000091 -1.89 178.06 74. D(C 4,C 5,N 2,C 1) 1.60 0.000241 -2.08 -0.48 75. D(H 12,N 6,C 4,C 5) 151.45 -0.003751 10.59 162.04 76. D(H 12,N 6,C 4,C 3) -32.58 -0.004091 10.69 -21.90 77. D(C 7,N 6,C 4,C 5) 5.34 0.001436 -0.41 4.94 78. D(C 7,N 6,C 4,C 3) -178.69 0.001095 -0.31 -179.00 79. D(H 9,C 7,N 6,C 4) 178.27 -0.000968 -0.60 177.67 80. D(N 8,C 7,N 6,H 12) -151.47 0.002843 -10.51 -161.98 81. D(N 8,C 7,N 6,C 4) -5.68 -0.001763 0.02 -5.66 82. D(H 9,C 7,N 6,H 12) 32.48 0.003638 -11.13 21.35 83. D(C 5,N 8,C 7,H 9) 179.22 0.000328 1.13 180.35 84. D(C 5,N 8,C 7,N 6) 3.35 0.001216 0.44 3.79 85. D(C 7,N 8,C 5,C 4) 0.40 0.000111 -0.83 -0.43 86. D(C 7,N 8,C 5,N 2) 179.95 -0.000771 -0.06 179.89 87. D(H 16,C 13,N 0,C 1) -119.61 -0.000004 -0.54 -120.15 88. D(H 15,C 13,N 0,C 3) -60.68 -0.000136 1.29 -59.38 89. D(H 15,C 13,N 0,C 1) 122.19 0.000130 -0.30 121.89 90. D(H 14,C 13,N 0,C 3) 178.25 -0.000245 1.18 179.43 91. D(H 14,C 13,N 0,C 1) 1.11 0.000021 -0.41 0.71 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.473 %) Internal coordinates : 0.000 s ( 0.586 %) B/P matrices and projection : 0.003 s (62.219 %) Hessian update/contruction : 0.000 s ( 6.256 %) Making the step : 0.001 s (15.158 %) Converting the step to Cartesian: 0.000 s ( 2.174 %) Storing new data : 0.000 s ( 0.869 %) Checking convergence : 0.000 s ( 1.021 %) Final printing : 0.001 s (11.246 %) Total time : 0.005 s Time for energy+gradient : 26.357 s Time for complete geometry iter : 26.388 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.525690 0.637833 -0.290012 C 1.705774 -0.757152 -0.453745 N 0.536720 -1.504748 -0.302195 C 0.315537 1.343519 -0.007710 C -0.799548 0.434406 0.117837 C -0.681662 -0.941550 -0.029443 N -2.157390 0.658378 0.307881 C -2.729563 -0.588261 0.370777 N -1.880678 -1.579325 0.121674 H -3.806429 -0.703696 0.554651 O 2.780611 -1.281628 -0.707502 O 0.297311 2.565719 0.108043 H -2.545501 1.516785 0.702368 C 2.720732 1.476582 -0.385585 H 3.578211 0.813885 -0.592719 H 2.596764 2.228896 -1.189257 H 2.874607 2.034035 0.559853 H 0.645824 -2.517515 -0.385869 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.883136 1.205331 -0.548043 1 C 6.0000 0 12.011 3.223446 -1.430810 -0.857453 2 N 7.0000 0 14.007 1.014254 -2.843561 -0.571066 3 C 6.0000 0 12.011 0.596279 2.538883 -0.014570 4 C 6.0000 0 12.011 -1.510928 0.820908 0.222680 5 C 6.0000 0 12.011 -1.288155 -1.779271 -0.055638 6 N 7.0000 0 14.007 -4.076876 1.244153 0.581812 7 C 6.0000 0 12.011 -5.158127 -1.111651 0.700666 8 N 7.0000 0 14.007 -3.553967 -2.984491 0.229930 9 H 1.0000 0 1.008 -7.193109 -1.329793 1.048139 10 O 8.0000 0 15.999 5.254594 -2.421926 -1.336984 11 O 8.0000 0 15.999 0.561836 4.848505 0.204171 12 H 1.0000 0 1.008 -4.810299 2.866309 1.327282 13 C 6.0000 0 12.011 5.141439 2.790335 -0.728651 14 H 1.0000 0 1.008 6.761840 1.538020 -1.120076 15 H 1.0000 0 1.008 4.907172 4.212004 -2.247370 16 H 1.0000 0 1.008 5.432219 3.843769 1.057969 17 H 1.0000 0 1.008 1.220430 -4.757414 -0.729187 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.416059180072 0.00000000 0.00000000 N 2 1 0 1.395906310503 114.11275025 0.00000000 C 1 2 3 1.429039920179 128.09769864 359.39574629 C 4 1 2 1.444183327384 111.11065582 0.52386835 C 3 2 1 1.369686522725 123.11877553 0.48772080 N 5 4 1 1.389249457759 131.68782637 184.20992144 C 7 5 4 1.373114972998 105.49619318 180.86898322 N 8 7 5 1.328482541305 113.73105449 354.41977436 H 8 7 5 1.098533355737 120.76697636 177.78009290 O 2 1 3 1.222596578971 123.94543876 179.90233349 O 4 1 2 1.227803939571 121.51749067 180.15153983 H 7 5 4 1.021329186380 124.03866806 338.14976439 C 1 2 3 1.463133585091 116.95559844 177.74612988 H 14 1 2 1.103331981521 107.62093258 0.77444754 H 14 1 2 1.107805614421 110.19931261 121.96208049 H 14 1 2 1.108279946048 110.24396851 239.88243969 H 3 2 1 1.022058110715 115.62028799 181.89269027 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.675964039762 0.00000000 0.00000000 N 2 1 0 2.637880635463 114.11275025 0.00000000 C 1 2 3 2.700494083579 128.09769864 359.39574629 C 4 1 2 2.729110975931 111.11065582 0.52386835 C 3 2 1 2.588332417272 123.11877553 0.48772080 N 5 4 1 2.625301006863 131.68782637 184.20992144 C 7 5 4 2.594811249353 105.49619318 180.86898322 N 8 7 5 2.510468176762 113.73105449 354.41977436 H 8 7 5 2.075927191320 120.76697636 177.78009290 O 2 1 3 2.310372706525 123.94543876 179.90233349 O 4 1 2 2.320213191938 121.51749067 180.15153983 H 7 5 4 1.930032454838 124.03866806 338.14976439 C 1 2 3 2.764921773165 116.95559844 177.74612988 H 14 1 2 2.084995279872 107.62093258 0.77444754 H 14 1 2 2.093449220876 110.19931261 121.96208049 H 14 1 2 2.094345577748 110.24396851 239.88243969 H 3 2 1 1.931409922204 115.62028799 181.89269027 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3645 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9594 la=0 lb=0: 1036 shell pairs la=1 lb=0: 1297 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 486 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.645136626410 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.049e-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 ... 91551 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6547592677245575 0.00e+00 3.15e-04 1.44e-02 3.29e-02 0.700 1.3 2 -600.6564297591617105 -1.67e-03 2.80e-04 1.30e-02 2.54e-02 0.700 1.2 ***Turning on AO-DIIS*** 3 -600.6577000953909646 -1.27e-03 2.11e-04 9.68e-03 1.85e-02 0.700 1.3 4 -600.6585953712308310 -8.95e-04 5.12e-04 2.31e-02 1.31e-02 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6606830926464227 -2.09e-03 2.26e-05 5.42e-04 2.24e-04 1.3 *** Restarting incremental Fock matrix formation *** 6 -600.6606841159148189 -1.02e-06 3.46e-05 9.68e-04 1.52e-04 1.7 7 -600.6606809775005331 3.14e-06 2.49e-05 8.23e-04 4.66e-04 1.1 8 -600.6606848992869345 -3.92e-06 9.76e-06 1.97e-04 4.75e-05 1.1 9 -600.6606846568743094 2.42e-07 6.30e-06 1.79e-04 9.88e-05 1.2 10 -600.6606849605241223 -3.04e-07 3.36e-06 6.97e-05 1.48e-05 1.2 11 -600.6606849339577821 2.66e-08 2.32e-06 5.68e-05 3.54e-05 1.1 12 -600.6606849653337576 -3.14e-08 9.61e-07 3.00e-05 4.51e-06 1.1 13 -600.6606849565537232 8.78e-09 6.36e-07 2.39e-05 9.10e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66068496441494 Eh -16344.80819 eV Components: Nuclear Repulsion : 698.64513662641025 Eh 19011.10067 eV Electronic Energy : -1299.30582159082542 Eh -35355.90887 eV One Electron Energy: -2203.62112647650156 Eh -59963.57934 eV Two Electron Energy: 904.31530488567626 Eh 24607.67048 eV Virial components: Potential Energy : -1195.81174398747817 Eh -32539.69184 eV Kinetic Energy : 595.15105902306323 Eh 16194.88365 eV Virial Ratio : 2.00925752522460 DFT components: N(Alpha) : 43.000005411485 electrons N(Beta) : 43.000005411485 electrons N(Total) : 86.000010822969 electrons E(X) : -75.946699016016 Eh E(C) : -2.947255752757 Eh E(XC) : -78.893954768774 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.7800e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3889e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.3618e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2352e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.1010e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7204e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 17 sec Finished LeanSCF after 17.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021602582 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.682287546018 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) XC gradient ... done ( 7.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000293651 0.000138561 -0.000041917 2 C : 0.000326976 -0.000234425 -0.000081341 3 N : 0.000136513 -0.000366619 -0.000061596 4 C : 0.000043306 0.000382447 0.000025914 5 C : -0.000389380 -0.000015841 0.000066760 6 C : -0.000576769 -0.000091537 0.000093619 7 N : -0.000358357 -0.000011454 0.000030150 8 C : -0.000001049 -0.000060985 0.000001496 9 N : -0.000318711 -0.000271879 0.000029876 10 H : -0.000077389 -0.000018630 0.000012073 11 O : 0.000336525 -0.000270019 -0.000090258 12 O : 0.000017024 0.000488200 0.000040231 13 H : -0.000117321 0.000109356 0.000056955 14 C : 0.000388670 0.000270034 -0.000035846 15 H : 0.000089525 0.000021303 -0.000012909 16 H : 0.000072807 0.000076452 -0.000033257 17 H : 0.000083529 0.000071597 0.000023680 18 H : 0.000050448 -0.000216560 -0.000023630 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 ... 0.0014750753 RMS gradient ... 0.0002007323 MAX gradient ... 0.0005767690 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.004004286 -0.004301371 -0.001537623 2 C : 0.005439367 -0.002307538 -0.000516324 3 N : -0.002596222 0.005748898 0.000710481 4 C : 0.000420037 0.003391397 0.000431376 5 C : 0.001207903 -0.005175555 0.004596276 6 C : 0.001228901 0.000482110 -0.000350708 7 N : -0.006859129 0.008347395 -0.011503063 8 C : 0.006704316 -0.005463391 0.004878869 9 N : -0.003239378 0.000054052 -0.001407948 10 H : -0.000450063 0.001585094 -0.000308902 11 O : -0.000923975 -0.000250016 -0.000651898 12 O : 0.000393068 -0.000820179 -0.000335576 13 H : 0.000971604 -0.002215875 0.004195571 14 C : 0.000453174 0.000271203 0.000638634 15 H : 0.000018820 -0.000598255 0.000282375 16 H : -0.000227455 0.000764900 0.000375626 17 H : 0.000297691 0.000793468 -0.000113994 18 H : 0.001165626 -0.000306337 0.000616827 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000697933 0.0002102022 -0.0000958495 Norm of the Cartesian gradient ... 0.0238456575 RMS gradient ... 0.0032449830 MAX gradient ... 0.0115030632 ------- TIMINGS ------- Total SCF gradient time .... 9.994 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.265 sec ( 2.6%) RI-J Coulomb gradient .... 2.011 sec ( 20.1%) XC gradient .... 7.687 sec ( 76.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.682287546 Eh Current gradient norm .... 0.023845657 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 .... 0.933323848 Lowest eigenvalues of augmented Hessian: -0.002234391 0.009769274 0.015967790 0.016827617 0.017214772 Length of the computed step .... 0.384684960 The final length of the internal step .... 0.384684960 Converting the step to Cartesian space: Initial RMS(Int)= 0.0403259410 Transforming coordinates: Iter 0: RMS(Cart)= 0.0302308170 RMS(Int)= 1.1369917659 Iter 5: RMS(Cart)= 0.0000005093 RMS(Int)= 0.0000004941 done Storing new coordinates .... done The predicted energy change is .... -0.001282521 Previously predicted energy change .... -0.002117388 Actually observed energy change .... -0.002572880 Ratio of predicted to observed change .... 1.215120018 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0025728803 0.0000050000 NO RMS gradient 0.0012649690 0.0001000000 NO MAX gradient 0.0036728206 0.0003000000 NO RMS step 0.0403259410 0.0020000000 NO MAX step 0.1981822458 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0080 Max(Angles) 3.37 Max(Dihed) 11.36 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 -0.000726 0.0012 1.4173 2. B(N 2,C 1) 1.3959 -0.000819 0.0008 1.3967 3. B(C 3,N 0) 1.4290 0.000842 -0.0017 1.4273 4. B(C 4,C 3) 1.4442 0.000917 -0.0012 1.4429 5. B(C 5,C 4) 1.3888 -0.001321 0.0036 1.3924 6. B(C 5,N 2) 1.3697 -0.000900 0.0020 1.3717 7. B(N 6,C 4) 1.3892 0.002240 -0.0079 1.3813 8. B(C 7,N 6) 1.3731 0.001432 -0.0080 1.3651 9. B(N 8,C 7) 1.3285 -0.002128 0.0052 1.3337 10. B(N 8,C 5) 1.3665 0.000818 -0.0038 1.3627 11. B(H 9,C 7) 1.0985 0.000223 -0.0008 1.0977 12. B(O 10,C 1) 1.2226 -0.000570 0.0002 1.2228 13. B(O 11,C 3) 1.2278 -0.000854 0.0005 1.2283 14. B(H 12,N 6) 1.0213 -0.000613 -0.0008 1.0205 15. B(C 13,N 0) 1.4631 0.001072 -0.0013 1.4618 16. B(H 14,C 13) 1.1033 0.000320 -0.0008 1.1025 17. B(H 15,C 13) 1.1078 0.000272 -0.0009 1.1069 18. B(H 16,C 13) 1.1083 0.000345 -0.0007 1.1076 19. B(H 17,N 2) 1.0221 0.000378 -0.0006 1.0214 20. A(C 1,N 0,C 13) 116.96 -0.000418 0.12 117.08 21. A(C 3,N 0,C 13) 114.93 -0.001947 0.40 115.33 22. A(C 1,N 0,C 3) 128.10 0.002355 -0.46 127.64 23. A(N 2,C 1,O 10) 121.94 0.001110 -0.14 121.80 24. A(N 0,C 1,N 2) 114.11 -0.003673 0.64 114.75 25. A(N 0,C 1,O 10) 123.95 0.002563 -0.39 123.55 26. A(C 5,N 2,H 17) 121.25 -0.000608 0.26 121.51 27. A(C 1,N 2,H 17) 115.62 -0.002544 0.22 115.84 28. A(C 1,N 2,C 5) 123.12 0.003147 -0.48 122.64 29. A(N 0,C 3,C 4) 111.11 -0.000605 0.08 111.19 30. A(C 4,C 3,O 11) 127.37 0.000787 -0.13 127.24 31. A(N 0,C 3,O 11) 121.52 -0.000181 0.08 121.60 32. A(C 3,C 4,N 6) 131.69 -0.000132 0.29 131.98 33. A(C 3,C 4,C 5) 123.29 -0.001062 0.32 123.61 34. A(C 5,C 4,N 6) 104.90 0.001164 -0.60 104.30 35. A(N 2,C 5,C 4) 120.26 -0.000164 -0.22 120.05 36. A(C 4,C 5,N 8) 112.10 0.000205 0.04 112.14 37. A(N 2,C 5,N 8) 127.64 -0.000039 0.23 127.86 38. A(C 7,N 6,H 12) 125.95 0.000279 3.37 129.32 39. A(C 4,N 6,H 12) 124.04 0.001362 2.14 126.18 40. A(C 4,N 6,C 7) 105.50 -0.003224 1.25 106.75 41. A(N 8,C 7,H 9) 125.41 0.000332 0.43 125.84 42. A(N 6,C 7,H 9) 120.77 -0.003038 0.49 121.26 43. A(N 6,C 7,N 8) 113.73 0.002624 -0.88 112.85 44. A(C 5,N 8,C 7) 103.49 -0.001023 0.26 103.74 45. A(H 15,C 13,H 16) 107.03 -0.000915 0.08 107.11 46. A(H 14,C 13,H 16) 110.75 0.000049 0.23 110.99 47. A(N 0,C 13,H 16) 110.24 0.000876 -0.37 109.87 48. A(H 14,C 13,H 15) 111.02 0.000561 -0.18 110.84 49. A(N 0,C 13,H 15) 110.20 0.000117 0.18 110.38 50. A(N 0,C 13,H 14) 107.62 -0.000656 0.05 107.67 51. D(N 2,C 1,N 0,C 3) -0.60 -0.000109 -3.09 -3.69 52. D(N 2,C 1,N 0,C 13) 177.75 -0.000558 -0.92 176.83 53. D(O 10,C 1,N 0,C 13) -2.35 -0.000590 0.51 -1.84 54. D(O 10,C 1,N 0,C 3) 179.30 -0.000140 -1.66 177.64 55. D(H 17,N 2,C 1,N 0) -178.11 0.000482 1.95 -176.16 56. D(C 5,N 2,C 1,N 0) 0.49 0.000246 2.45 2.94 57. D(C 5,N 2,C 1,O 10) -179.42 0.000275 1.04 -178.38 58. D(H 17,N 2,C 1,O 10) 1.99 0.000511 0.53 2.52 59. D(O 11,C 3,N 0,C 13) 1.77 0.000612 -0.74 1.04 60. D(O 11,C 3,N 0,C 1) -179.85 0.000190 1.40 -178.45 61. D(C 4,C 3,N 0,C 1) 0.52 -0.000107 2.24 2.76 62. D(C 4,C 3,N 0,C 13) -177.85 0.000315 0.11 -177.75 63. D(N 6,C 4,C 3,N 0) -175.79 0.000778 -1.80 -177.59 64. D(C 5,C 4,C 3,O 11) -179.94 -0.000062 0.31 -179.63 65. D(C 5,C 4,C 3,N 0) -0.34 0.000251 -0.59 -0.93 66. D(N 6,C 4,C 3,O 11) 4.61 0.000465 -0.90 3.71 67. D(N 8,C 5,C 4,N 6) -2.86 -0.000943 1.11 -1.75 68. D(N 2,C 5,C 4,N 6) 176.78 -0.000571 1.13 177.91 69. D(N 2,C 5,C 4,C 3) 0.29 -0.000138 0.17 0.46 70. D(N 8,C 5,N 2,H 17) -2.28 0.000013 -0.69 -2.97 71. D(N 8,C 5,N 2,C 1) 179.20 0.000284 -1.20 178.00 72. D(N 8,C 5,C 4,C 3) -179.34 -0.000510 0.15 -179.20 73. D(C 4,C 5,N 2,H 17) 178.15 -0.000424 -0.74 177.41 74. D(C 4,C 5,N 2,C 1) -0.37 -0.000153 -1.25 -1.62 75. D(H 12,N 6,C 4,C 5) 162.08 -0.001993 9.07 171.15 76. D(H 12,N 6,C 4,C 3) -21.85 -0.002517 10.13 -11.72 77. D(C 7,N 6,C 4,C 5) 4.80 0.001873 -2.88 1.93 78. D(C 7,N 6,C 4,C 3) -179.13 0.001349 -1.81 -180.94 79. D(H 9,C 7,N 6,C 4) 177.78 -0.001181 0.31 178.09 80. D(N 8,C 7,N 6,H 12) -162.29 0.001073 -7.86 -170.15 81. D(N 8,C 7,N 6,C 4) -5.58 -0.002592 3.81 -1.77 82. D(H 9,C 7,N 6,H 12) 21.07 0.002484 -11.36 9.71 83. D(C 5,N 8,C 7,H 9) -179.81 0.000489 0.27 -179.54 84. D(C 5,N 8,C 7,N 6) 3.74 0.002104 -3.15 0.58 85. D(C 7,N 8,C 5,C 4) -0.41 -0.000603 1.25 0.84 86. D(C 7,N 8,C 5,N 2) 179.99 -0.001008 1.25 181.24 87. D(H 16,C 13,N 0,C 1) -120.12 -0.000147 -0.72 -120.83 88. D(H 15,C 13,N 0,C 3) -59.47 0.000049 1.19 -58.28 89. D(H 15,C 13,N 0,C 1) 121.96 0.000370 -0.70 121.26 90. D(H 14,C 13,N 0,C 3) 179.34 -0.000297 1.27 180.62 91. D(H 14,C 13,N 0,C 1) 0.77 0.000024 -0.62 0.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.219 %) Internal coordinates : 0.000 s ( 0.252 %) B/P matrices and projection : 0.001 s ( 6.853 %) Hessian update/contruction : 0.010 s (80.223 %) Making the step : 0.001 s ( 6.300 %) Converting the step to Cartesian: 0.000 s ( 0.854 %) Storing new data : 0.000 s ( 0.333 %) Checking convergence : 0.000 s ( 0.406 %) Final printing : 0.001 s ( 4.560 %) Total time : 0.012 s Time for energy+gradient : 28.492 s Time for complete geometry iter : 28.529 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.527361 0.640842 -0.279111 C 1.697139 -0.752654 -0.472783 N 0.538831 -1.512418 -0.295033 C 0.314871 1.341051 -0.002399 C -0.796105 0.429718 0.130416 C -0.680931 -0.949476 -0.017360 N -2.144294 0.646381 0.349966 C -2.733321 -0.586859 0.364506 N -1.875508 -1.582003 0.138078 H -3.809523 -0.698893 0.549501 O 2.770260 -1.270097 -0.748279 O 0.291603 2.563119 0.119166 H -2.552297 1.540433 0.625005 C 2.722260 1.476770 -0.381193 H 3.575252 0.815398 -0.606128 H 2.593849 2.237521 -1.174975 H 2.882830 2.021828 0.569509 H 0.654733 -2.524496 -0.369839 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.886295 1.211016 -0.527443 1 C 6.0000 0 12.011 3.207128 -1.422310 -0.893430 2 N 7.0000 0 14.007 1.018243 -2.858057 -0.557531 3 C 6.0000 0 12.011 0.595020 2.534219 -0.004533 4 C 6.0000 0 12.011 -1.504420 0.812050 0.246451 5 C 6.0000 0 12.011 -1.286773 -1.794249 -0.032806 6 N 7.0000 0 14.007 -4.052129 1.221482 0.661339 7 C 6.0000 0 12.011 -5.165229 -1.109004 0.688817 8 N 7.0000 0 14.007 -3.544197 -2.989553 0.260930 9 H 1.0000 0 1.008 -7.198955 -1.320716 1.038407 10 O 8.0000 0 15.999 5.235033 -2.400136 -1.414043 11 O 8.0000 0 15.999 0.551050 4.843593 0.225191 12 H 1.0000 0 1.008 -4.823142 2.910997 1.181088 13 C 6.0000 0 12.011 5.144325 2.790691 -0.720349 14 H 1.0000 0 1.008 6.756247 1.540879 -1.145416 15 H 1.0000 0 1.008 4.901665 4.228301 -2.220382 16 H 1.0000 0 1.008 5.447758 3.820701 1.076215 17 H 1.0000 0 1.008 1.237265 -4.770607 -0.698895 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.417096831857 0.00000000 0.00000000 N 2 1 0 1.396608476949 114.72026631 0.00000000 C 1 2 3 1.427233615578 127.64104679 356.26500332 C 4 1 2 1.443064023693 111.22617348 2.71578359 C 3 2 1 1.371796535995 122.68174985 2.95199514 N 5 4 1 1.383025598893 131.77119917 182.42206360 C 7 5 4 1.366764579488 106.28674656 179.01828262 N 8 7 5 1.333200724622 113.22920747 358.42184190 H 8 7 5 1.097717678056 121.09108397 178.36376149 O 2 1 3 1.222798129160 123.50767538 181.37419399 O 4 1 2 1.228319719439 121.55988652 181.51890978 H 7 5 4 1.020511252706 124.73358406 348.31761839 C 1 2 3 1.461840817164 117.05440490 176.77773733 H 14 1 2 1.102544532226 107.67451254 0.16068424 H 14 1 2 1.106942390007 110.38020021 121.26768115 H 14 1 2 1.107566415250 109.87520510 239.16924263 H 3 2 1 1.021435733590 115.82307745 183.88062926 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.677924917457 0.00000000 0.00000000 N 2 1 0 2.639207537746 114.72026631 0.00000000 C 1 2 3 2.697080662569 127.64104679 356.26500332 C 4 1 2 2.726995798495 111.22617348 2.71578359 C 3 2 1 2.592319764492 122.68174985 2.95199514 N 5 4 1 2.613539618110 131.77119917 182.42206360 C 7 5 4 2.582810744777 106.28674656 179.01828262 N 8 7 5 2.519384251081 113.22920747 358.42184190 H 8 7 5 2.074385783890 121.09108397 178.36376149 O 2 1 3 2.310753581184 123.50767538 181.37419399 O 4 1 2 2.321187874635 121.55988652 181.51890978 H 7 5 4 1.928486784200 124.73358406 348.31761839 C 1 2 3 2.762478795827 117.05440490 176.77773733 H 14 1 2 2.083507216359 107.67451254 0.16068424 H 14 1 2 2.091817963141 110.38020021 121.26768115 H 14 1 2 2.092997199951 109.87520510 239.16924263 H 3 2 1 1.930233799885 115.82307745 183.88062926 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3645 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9595 la=0 lb=0: 1036 shell pairs la=1 lb=0: 1297 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 486 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.922582331992 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.973e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91559 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5087 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6587869553782184 0.00e+00 2.61e-04 1.19e-02 2.26e-02 0.700 1.6 2 -600.6597211334649273 -9.34e-04 2.32e-04 1.07e-02 1.71e-02 0.700 1.4 ***Turning on AO-DIIS*** 3 -600.6604284490290411 -7.07e-04 1.76e-04 7.91e-03 1.24e-02 0.700 1.1 4 -600.6609258679200138 -4.97e-04 4.26e-04 1.89e-02 8.76e-03 0.000 1.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6620846792648081 -1.16e-03 1.80e-05 4.72e-04 2.50e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -600.6620850499111839 -3.71e-07 3.37e-05 1.03e-03 1.26e-04 1.7 7 -600.6620814182451795 3.63e-06 2.51e-05 8.03e-04 4.42e-04 1.3 8 -600.6620856648805784 -4.25e-06 6.55e-06 1.69e-04 2.93e-05 1.3 9 -600.6620855363057672 1.29e-07 4.68e-06 1.33e-04 9.18e-05 1.2 10 -600.6620856869378713 -1.51e-07 2.62e-06 7.47e-05 1.23e-05 1.4 11 -600.6620856759068374 1.10e-08 1.73e-06 5.61e-05 2.44e-05 1.3 12 -600.6620856920053484 -1.61e-08 6.61e-07 2.51e-05 3.23e-06 1.2 13 -600.6620856906317840 1.37e-09 4.24e-07 1.77e-05 6.02e-06 1.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66208569349828 Eh -16344.84631 eV Components: Nuclear Repulsion : 698.92258233199163 Eh 19018.65035 eV Electronic Energy : -1299.58466802548992 Eh -35363.49666 eV One Electron Energy: -2204.18946122977468 Eh -59979.04452 eV Two Electron Energy: 904.60479320428465 Eh 24615.54785 eV Virial components: Potential Energy : -1195.81788427136826 Eh -32539.85893 eV Kinetic Energy : 595.15579857787009 Eh 16195.01262 eV Virial Ratio : 2.00925184149896 DFT components: N(Alpha) : 43.000003282224 electrons N(Beta) : 43.000003282224 electrons N(Total) : 86.000006564449 electrons E(X) : -75.951421566448 Eh E(C) : -2.947688686600 Eh E(XC) : -78.899110253048 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3736e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7676e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2396e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4997e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.0178e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2432e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 19 sec Finished LeanSCF after 19.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021610531 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.683696224030 ------------------------- -------------------- ------------------------------------------------------------------------------ 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 ( 8.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000295682 0.000140902 -0.000040072 2 C : 0.000324900 -0.000233070 -0.000088363 3 N : 0.000136555 -0.000369111 -0.000061077 4 C : 0.000042278 0.000383094 0.000026672 5 C : -0.000382075 -0.000013171 0.000067486 6 C : -0.000568956 -0.000089067 0.000092563 7 N : -0.000350821 -0.000023681 0.000046191 8 C : -0.000019154 -0.000064941 0.000002497 9 N : -0.000318008 -0.000269335 0.000034489 10 H : -0.000078606 -0.000018523 0.000011681 11 O : 0.000335994 -0.000268256 -0.000098499 12 O : 0.000015197 0.000488145 0.000041336 13 H : -0.000120111 0.000115510 0.000044898 14 C : 0.000389376 0.000269437 -0.000035737 15 H : 0.000089365 0.000021234 -0.000013247 16 H : 0.000072615 0.000076838 -0.000032653 17 H : 0.000084483 0.000071143 0.000024354 18 H : 0.000051286 -0.000217146 -0.000022516 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 ... 0.0014701183 RMS gradient ... 0.0002000578 MAX gradient ... 0.0005689561 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000958347 -0.002047840 0.001157624 2 C : 0.002692283 -0.000706263 -0.003301665 3 N : -0.001782206 0.001820794 0.000697182 4 C : -0.000562156 0.002101914 -0.001974631 5 C : -0.000735321 -0.001909965 0.003390681 6 C : -0.001072031 -0.001051455 -0.000879112 7 N : -0.003819641 0.002684999 -0.004012634 8 C : 0.002905429 -0.001864724 -0.001304501 9 N : 0.001561799 0.000531994 0.001298905 10 H : -0.000145439 0.001721532 0.000137465 11 O : -0.001024981 0.000197620 0.000154532 12 O : 0.000545182 -0.001025953 0.000305730 13 H : 0.000916422 -0.000991667 0.002453827 14 C : 0.000894705 0.000048396 0.000262211 15 H : -0.000337114 -0.000216915 -0.000014029 16 H : 0.000126678 0.000321477 0.000727773 17 H : -0.000306694 0.000400977 -0.000311443 18 H : 0.001101432 -0.000014922 0.001212085 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000526691 0.0002081472 -0.0000903033 Norm of the Cartesian gradient ... 0.0115531413 RMS gradient ... 0.0015721834 MAX gradient ... 0.0040126338 ------- TIMINGS ------- Total SCF gradient time .... 10.765 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.393 sec ( 3.6%) RI-J Coulomb gradient .... 2.220 sec ( 20.6%) XC gradient .... 7.971 sec ( 74.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.683696224 Eh Current gradient norm .... 0.011553141 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 .... 0.961079060 Lowest eigenvalues of augmented Hessian: -0.000975179 0.007384455 0.015968993 0.016827249 0.017363617 Length of the computed step .... 0.287461769 The final length of the internal step .... 0.287461769 Converting the step to Cartesian space: Initial RMS(Int)= 0.0301341814 Transforming coordinates: Iter 0: RMS(Cart)= 0.0274669593 RMS(Int)= 0.6561361998 Iter 5: RMS(Cart)= 0.0000000556 RMS(Int)= 0.0000000523 done Storing new coordinates .... done The predicted energy change is .... -0.000527881 Previously predicted energy change .... -0.001282521 Actually observed energy change .... -0.001408678 Ratio of predicted to observed change .... 1.098366472 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0014086780 0.0000050000 NO RMS gradient 0.0007090594 0.0001000000 NO MAX gradient 0.0024788312 0.0003000000 NO RMS step 0.0301341814 0.0020000000 NO MAX step 0.1340464308 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0033 Max(Angles) 1.19 Max(Dihed) 7.68 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4171 -0.000463 0.0009 1.4180 2. B(N 2,C 1) 1.3966 0.000073 0.0000 1.3966 3. B(C 3,N 0) 1.4272 0.000610 -0.0018 1.4255 4. B(C 4,C 3) 1.4431 0.000656 -0.0010 1.4421 5. B(C 5,C 4) 1.3919 -0.000061 0.0019 1.3937 6. B(C 5,N 2) 1.3718 -0.000247 0.0018 1.3736 7. B(N 6,C 4) 1.3830 0.000173 -0.0033 1.3797 8. B(C 7,N 6) 1.3668 -0.000866 -0.0024 1.3643 9. B(N 8,C 7) 1.3332 -0.000107 0.0029 1.3361 10. B(N 8,C 5) 1.3606 -0.001747 -0.0010 1.3596 11. B(H 9,C 7) 1.0977 -0.000010 -0.0004 1.0973 12. B(O 10,C 1) 1.2228 -0.001018 0.0008 1.2236 13. B(O 11,C 3) 1.2283 -0.001001 0.0008 1.2291 14. B(H 12,N 6) 1.0205 -0.000575 0.0003 1.0208 15. B(C 13,N 0) 1.4618 0.000580 -0.0013 1.4605 16. B(H 14,C 13) 1.1025 -0.000129 -0.0005 1.1021 17. B(H 15,C 13) 1.1069 -0.000316 -0.0002 1.1067 18. B(H 16,C 13) 1.1076 -0.000112 -0.0005 1.1071 19. B(H 17,N 2) 1.0214 0.000051 -0.0002 1.0212 20. A(C 1,N 0,C 13) 117.05 -0.000173 0.18 117.24 21. A(C 3,N 0,C 13) 115.30 -0.000720 0.40 115.70 22. A(C 1,N 0,C 3) 127.64 0.000894 -0.57 127.07 23. A(N 2,C 1,O 10) 121.76 0.000433 -0.14 121.61 24. A(N 0,C 1,N 2) 114.72 -0.001501 0.23 114.96 25. A(N 0,C 1,O 10) 123.51 0.001047 -0.36 123.15 26. A(C 5,N 2,H 17) 121.49 0.000169 0.17 121.65 27. A(C 1,N 2,H 17) 115.82 -0.001471 0.43 116.25 28. A(C 1,N 2,C 5) 122.68 0.001298 -0.59 122.10 29. A(N 0,C 3,C 4) 111.23 0.000032 -0.04 111.18 30. A(C 4,C 3,O 11) 127.20 0.000482 -0.13 127.07 31. A(N 0,C 3,O 11) 121.56 -0.000524 0.14 121.69 32. A(C 3,C 4,N 6) 131.77 0.000004 0.09 131.86 33. A(C 3,C 4,C 5) 123.53 -0.000801 0.23 123.75 34. A(C 5,C 4,N 6) 104.64 0.000791 -0.28 104.36 35. A(N 2,C 5,C 4) 120.11 0.000032 -0.17 119.94 36. A(C 4,C 5,N 8) 112.08 -0.000120 0.01 112.08 37. A(N 2,C 5,N 8) 127.81 0.000090 0.14 127.95 38. A(C 7,N 6,H 12) 127.98 0.000772 1.19 129.17 39. A(C 4,N 6,H 12) 124.73 0.000617 0.44 125.18 40. A(C 4,N 6,C 7) 106.29 -0.001632 0.71 106.99 41. A(N 8,C 7,H 9) 125.68 0.001112 -0.07 125.61 42. A(N 6,C 7,H 9) 121.09 -0.002479 0.61 121.70 43. A(N 6,C 7,N 8) 113.23 0.001366 -0.51 112.72 44. A(C 5,N 8,C 7) 103.73 -0.000416 0.23 103.95 45. A(H 15,C 13,H 16) 107.11 -0.000693 0.23 107.34 46. A(H 14,C 13,H 16) 110.99 0.000445 0.02 111.01 47. A(N 0,C 13,H 16) 109.88 -0.000045 -0.16 109.72 48. A(H 14,C 13,H 15) 110.84 0.000220 -0.18 110.65 49. A(N 0,C 13,H 15) 110.38 0.000539 -0.00 110.38 50. A(N 0,C 13,H 14) 107.67 -0.000447 0.09 107.76 51. D(N 2,C 1,N 0,C 3) -3.73 -0.000907 1.31 -2.43 52. D(N 2,C 1,N 0,C 13) 176.78 -0.001075 2.83 179.61 53. D(O 10,C 1,N 0,C 13) -1.85 -0.000103 0.14 -1.71 54. D(O 10,C 1,N 0,C 3) 177.64 0.000065 -1.39 176.25 55. D(H 17,N 2,C 1,N 0) -176.12 0.001112 -2.37 -178.49 56. D(C 5,N 2,C 1,N 0) 2.95 0.000858 -1.16 1.79 57. D(C 5,N 2,C 1,O 10) -178.40 -0.000085 1.54 -176.85 58. D(H 17,N 2,C 1,O 10) 2.53 0.000169 0.33 2.86 59. D(O 11,C 3,N 0,C 13) 1.01 0.000241 -0.51 0.50 60. D(O 11,C 3,N 0,C 1) -178.48 0.000073 0.99 -177.50 61. D(C 4,C 3,N 0,C 1) 2.72 0.000529 -0.61 2.10 62. D(C 4,C 3,N 0,C 13) -177.79 0.000696 -2.11 -179.90 63. D(N 6,C 4,C 3,N 0) -177.58 0.000177 -0.83 -178.41 64. D(C 5,C 4,C 3,O 11) -179.66 0.000521 -1.69 -181.35 65. D(C 5,C 4,C 3,N 0) -0.94 0.000018 0.03 -0.91 66. D(N 6,C 4,C 3,O 11) 3.70 0.000680 -2.55 1.15 67. D(N 8,C 5,C 4,N 6) -1.75 -0.000535 1.28 -0.47 68. D(N 2,C 5,C 4,N 6) 177.90 -0.000146 0.75 178.65 69. D(N 2,C 5,C 4,C 3) 0.49 -0.000015 0.08 0.57 70. D(N 8,C 5,N 2,H 17) -2.96 -0.000317 1.03 -1.93 71. D(N 8,C 5,N 2,C 1) 178.02 -0.000035 -0.21 177.81 72. D(N 8,C 5,C 4,C 3) -179.16 -0.000404 0.61 -178.54 73. D(C 4,C 5,N 2,H 17) 177.46 -0.000773 1.66 179.12 74. D(C 4,C 5,N 2,C 1) -1.56 -0.000491 0.42 -1.14 75. D(H 12,N 6,C 4,C 5) 171.22 -0.000995 6.93 178.14 76. D(H 12,N 6,C 4,C 3) -11.68 -0.001169 7.68 -4.00 77. D(C 7,N 6,C 4,C 5) 1.92 0.000232 -0.90 1.01 78. D(C 7,N 6,C 4,C 3) 179.02 0.000059 -0.15 178.87 79. D(H 9,C 7,N 6,C 4) 178.36 -0.000507 0.78 179.14 80. D(N 8,C 7,N 6,H 12) -170.42 0.001423 -7.61 -178.02 81. D(N 8,C 7,N 6,C 4) -1.58 0.000107 0.40 -1.18 82. D(H 9,C 7,N 6,H 12) 9.53 0.000810 -7.22 2.30 83. D(C 5,N 8,C 7,H 9) -179.45 0.000254 0.23 -179.22 84. D(C 5,N 8,C 7,N 6) 0.49 -0.000395 0.42 0.90 85. D(C 7,N 8,C 5,C 4) 0.82 0.000569 -1.12 -0.30 86. D(C 7,N 8,C 5,N 2) -178.79 0.000144 -0.54 -179.34 87. D(H 16,C 13,N 0,C 1) -120.83 -0.000216 -0.58 -121.41 88. D(H 15,C 13,N 0,C 3) -58.28 0.000180 0.56 -57.73 89. D(H 15,C 13,N 0,C 1) 121.27 0.000335 -0.77 120.50 90. D(H 14,C 13,N 0,C 3) -179.39 -0.000131 0.73 -178.66 91. D(H 14,C 13,N 0,C 1) 0.16 0.000025 -0.59 -0.43 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.033 %) Internal coordinates : 0.000 s ( 0.026 %) B/P matrices and projection : 0.001 s ( 0.680 %) Hessian update/contruction : 0.135 s (98.162 %) Making the step : 0.001 s ( 0.560 %) Converting the step to Cartesian: 0.000 s ( 0.080 %) Storing new data : 0.000 s ( 0.030 %) Checking convergence : 0.000 s ( 0.039 %) Final printing : 0.001 s ( 0.390 %) Total time : 0.138 s Time for energy+gradient : 31.360 s Time for complete geometry iter : 31.635 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.532948 0.642007 -0.249702 C 1.698676 -0.753470 -0.442603 N 0.539840 -1.518595 -0.290282 C 0.319913 1.336981 0.029371 C -0.790922 0.425721 0.148291 C -0.680986 -0.953721 -0.012784 N -2.134785 0.640061 0.379987 C -2.736015 -0.585165 0.367928 N -1.879928 -1.579683 0.118351 H -3.813139 -0.699518 0.543617 O 2.768678 -1.264208 -0.744808 O 0.287652 2.561141 0.135137 H -2.551498 1.552491 0.569256 C 2.721649 1.479095 -0.388778 H 3.572017 0.818920 -0.624678 H 2.574300 2.227478 -1.190690 H 2.899534 2.034549 0.552237 H 0.649075 -2.527920 -0.400802 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.896851 1.213217 -0.471867 1 C 6.0000 0 12.011 3.210032 -1.423851 -0.836398 2 N 7.0000 0 14.007 1.020150 -2.869728 -0.548553 3 C 6.0000 0 12.011 0.604547 2.526529 0.055503 4 C 6.0000 0 12.011 -1.494626 0.804495 0.280230 5 C 6.0000 0 12.011 -1.286877 -1.802271 -0.024158 6 N 7.0000 0 14.007 -4.034159 1.209540 0.718072 7 C 6.0000 0 12.011 -5.170319 -1.105802 0.695282 8 N 7.0000 0 14.007 -3.552548 -2.985169 0.223650 9 H 1.0000 0 1.008 -7.205788 -1.321897 1.027287 10 O 8.0000 0 15.999 5.232043 -2.389007 -1.407483 11 O 8.0000 0 15.999 0.543584 4.839855 0.255372 12 H 1.0000 0 1.008 -4.821632 2.933783 1.075738 13 C 6.0000 0 12.011 5.143171 2.795085 -0.734684 14 H 1.0000 0 1.008 6.750135 1.547534 -1.180470 15 H 1.0000 0 1.008 4.864721 4.209323 -2.250077 16 H 1.0000 0 1.008 5.479324 3.844740 1.043576 17 H 1.0000 0 1.008 1.226575 -4.777076 -0.757406 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418461080515 0.00000000 0.00000000 N 2 1 0 1.396967699189 115.28244599 0.00000000 C 1 2 3 1.425596430089 127.27460551 357.51840292 C 4 1 2 1.441697425713 111.32342987 1.98913841 C 3 2 1 1.373500549157 122.28321592 1.86635535 N 5 4 1 1.380432123746 131.74336836 181.55063570 C 7 5 4 1.364844805865 106.73658715 178.80818813 N 8 7 5 1.335754586533 112.81142513 358.77148356 H 8 7 5 1.097333004626 121.63685324 179.09199362 O 2 1 3 1.223554858597 123.12182341 178.73972179 O 4 1 2 1.229143480449 121.64791273 182.42412362 H 7 5 4 1.020784750515 124.56375511 355.90121042 C 1 2 3 1.460503073213 117.11773007 179.51827590 H 14 1 2 1.102092389504 107.76137486 359.57140630 H 14 1 2 1.106729555477 110.37768041 120.50616746 H 14 1 2 1.107104387490 109.71818734 238.59432710 H 3 2 1 1.021216989839 116.15454085 181.63103360 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.680502973799 0.00000000 0.00000000 N 2 1 0 2.639886369401 115.28244599 0.00000000 C 1 2 3 2.693986830364 127.27460551 357.51840292 C 4 1 2 2.724413302576 111.32342987 1.98913841 C 3 2 1 2.595539882698 122.28321592 1.86635535 N 5 4 1 2.608638660348 131.74336836 181.55063570 C 7 5 4 2.579182898391 106.73658715 178.80818813 N 8 7 5 2.524210350677 112.81142513 358.77148356 H 8 7 5 2.073658856456 121.63685324 179.09199362 O 2 1 3 2.312183592578 123.12182341 178.73972179 O 4 1 2 2.322744557344 121.64791273 182.42412362 H 7 5 4 1.929003620156 124.56375511 355.90121042 C 1 2 3 2.759950826122 117.11773007 179.51827590 H 14 1 2 2.082652790442 107.76137486 359.57140630 H 14 1 2 2.091415764168 110.37768041 120.50616746 H 14 1 2 2.092124094019 109.71818734 238.59432710 H 3 2 1 1.929820434104 116.15454085 181.63103360 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3648 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9597 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1298 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.983192854781 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.920e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91561 Total number of batches ... 1441 Average number of points per batch ... 63 Average number of grid points per atom ... 5087 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6601043786761238 0.00e+00 2.56e-04 8.49e-03 1.64e-02 0.700 1.5 2 -600.6607919586456319 -6.88e-04 2.33e-04 7.57e-03 1.22e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6613156891107792 -5.24e-04 1.78e-04 5.59e-03 8.68e-03 0.700 1.3 4 -600.6616849347344669 -3.69e-04 4.33e-04 1.33e-02 6.13e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6625465625907054 -8.62e-04 1.93e-05 4.91e-04 2.97e-04 1.4 *** Restarting incremental Fock matrix formation *** 6 -600.6625466378061446 -7.52e-08 4.45e-05 1.34e-03 1.77e-04 1.7 7 -600.6625397665261517 6.87e-06 3.43e-05 1.03e-03 6.13e-04 1.4 8 -600.6625475059622659 -7.74e-06 5.93e-06 1.49e-04 2.35e-05 1.2 9 -600.6625474057034353 1.00e-07 4.26e-06 1.16e-04 7.40e-05 1.1 10 -600.6625475255848414 -1.20e-07 2.05e-06 6.31e-05 1.04e-05 1.1 11 -600.6625475206581086 4.93e-09 1.29e-06 4.45e-05 1.77e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66254753105341 Eh -16344.85887 eV Components: Nuclear Repulsion : 698.98319285478146 Eh 19020.29965 eV Electronic Energy : -1299.64574038583487 Eh -35365.15853 eV One Electron Energy: -2204.31741154808469 Eh -59982.52622 eV Two Electron Energy: 904.67167116224982 Eh 24617.36770 eV Virial components: Potential Energy : -1195.81344978568700 Eh -32539.73826 eV Kinetic Energy : 595.15090225463359 Eh 16194.87938 eV Virial Ratio : 2.00926092064305 DFT components: N(Alpha) : 42.999989853800 electrons N(Beta) : 42.999989853800 electrons N(Total) : 85.999979707600 electrons E(X) : -75.951572292203 Eh E(C) : -2.947722031958 Eh E(XC) : -78.899294324162 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.9267e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4516e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2897e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9712e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7715e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1632e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021614464 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684161995169 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) XC gradient ... done ( 7.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297764 0.000142253 -0.000034969 2 C : 0.000325265 -0.000232976 -0.000083755 3 N : 0.000137581 -0.000371411 -0.000058442 4 C : 0.000042850 0.000383025 0.000033343 5 C : -0.000370541 -0.000007048 0.000067843 6 C : -0.000546271 -0.000093604 0.000088596 7 N : -0.000349276 -0.000026792 0.000056310 8 C : -0.000052145 -0.000067806 0.000005865 9 N : -0.000319523 -0.000267182 0.000029224 10 H : -0.000079885 -0.000018602 0.000011593 11 O : 0.000336599 -0.000267477 -0.000099489 12 O : 0.000013563 0.000487823 0.000043144 13 H : -0.000121024 0.000117850 0.000035608 14 C : 0.000388968 0.000269386 -0.000040781 15 H : 0.000089033 0.000021252 -0.000014280 16 H : 0.000072525 0.000077415 -0.000034271 17 H : 0.000084457 0.000070850 0.000022830 18 H : 0.000050062 -0.000216956 -0.000028370 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 ... 0.0014603830 RMS gradient ... 0.0001987330 MAX gradient ... 0.0005462714 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000885465 0.000548242 0.000178014 2 C : 0.001202977 -0.000107763 0.003126382 3 N : -0.000845469 -0.001091727 -0.001262062 4 C : -0.000440589 -0.000095529 0.000429424 5 C : -0.001050498 0.000783913 0.001464845 6 C : -0.001466412 -0.001341120 0.000511235 7 N : -0.001557241 -0.000889838 -0.002211646 8 C : 0.000219591 -0.000081762 0.001258962 9 N : 0.002515545 0.001120099 -0.001759931 10 H : 0.000000527 0.001134951 0.000315749 11 O : -0.000934384 0.000508828 -0.002097178 12 O : 0.000179456 -0.000337735 -0.000670131 13 H : 0.000738827 -0.000097831 0.000360261 14 C : 0.000683622 -0.000102438 -0.000645123 15 H : -0.000464414 0.000133656 -0.000165088 16 H : 0.000403823 0.000025187 0.000640404 17 H : -0.000669691 -0.000067151 -0.000240858 18 H : 0.000598867 -0.000041982 0.000766740 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000567379 0.0001984944 -0.0000517013 Norm of the Cartesian gradient ... 0.0074916704 RMS gradient ... 0.0010194872 MAX gradient ... 0.0031263824 ------- TIMINGS ------- Total SCF gradient time .... 9.854 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.283 sec ( 2.9%) RI-J Coulomb gradient .... 1.990 sec ( 20.2%) XC gradient .... 7.548 sec ( 76.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.684161995 Eh Current gradient norm .... 0.007491670 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 .... 0.989913042 Lowest eigenvalues of augmented Hessian: -0.000347851 0.006426473 0.015952906 0.016767572 0.017178661 Length of the computed step .... 0.143119930 The final length of the internal step .... 0.143119930 Converting the step to Cartesian space: Initial RMS(Int)= 0.0150030453 Transforming coordinates: Iter 0: RMS(Cart)= 0.0150315196 RMS(Int)= 0.9259204259 done Storing new coordinates .... done The predicted energy change is .... -0.000177488 Previously predicted energy change .... -0.000527881 Actually observed energy change .... -0.000465771 Ratio of predicted to observed change .... 0.882341353 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004657711 0.0000050000 NO RMS gradient 0.0005239451 0.0001000000 NO MAX gradient 0.0020005783 0.0003000000 NO RMS step 0.0150030453 0.0020000000 NO MAX step 0.0591308565 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.37 Max(Dihed) 3.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4185 0.000077 0.0005 1.4190 2. B(N 2,C 1) 1.3970 0.000743 -0.0005 1.3964 3. B(C 3,N 0) 1.4256 0.000221 -0.0006 1.4250 4. B(C 4,C 3) 1.4417 0.000154 -0.0005 1.4412 5. B(C 5,C 4) 1.3932 0.000640 -0.0001 1.3931 6. B(C 5,N 2) 1.3735 0.000516 0.0003 1.3738 7. B(N 6,C 4) 1.3804 -0.000633 -0.0001 1.3804 8. B(C 7,N 6) 1.3648 -0.001329 0.0006 1.3655 9. B(N 8,C 7) 1.3358 0.000966 0.0002 1.3359 10. B(N 8,C 5) 1.3589 -0.002001 0.0016 1.3605 11. B(H 9,C 7) 1.0973 -0.000068 -0.0000 1.0973 12. B(O 10,C 1) 1.2236 -0.000512 0.0005 1.2241 13. B(O 11,C 3) 1.2291 -0.000399 0.0004 1.2296 14. B(H 12,N 6) 1.0208 -0.000323 0.0004 1.0212 15. B(C 13,N 0) 1.4605 -0.000005 -0.0003 1.4602 16. B(H 14,C 13) 1.1021 -0.000404 0.0002 1.1023 17. B(H 15,C 13) 1.1067 -0.000502 0.0004 1.1071 18. B(H 16,C 13) 1.1071 -0.000344 0.0001 1.1072 19. B(H 17,N 2) 1.0212 0.000023 0.0000 1.0212 20. A(C 1,N 0,C 13) 117.12 0.000134 0.01 117.12 21. A(C 3,N 0,C 13) 115.58 0.000225 0.06 115.64 22. A(C 1,N 0,C 3) 127.27 -0.000363 -0.07 127.20 23. A(N 2,C 1,O 10) 121.58 -0.000200 0.05 121.63 24. A(N 0,C 1,N 2) 115.28 0.000434 0.20 115.49 25. A(N 0,C 1,O 10) 123.12 -0.000260 -0.01 123.11 26. A(C 5,N 2,H 17) 121.56 0.000636 -0.07 121.49 27. A(C 1,N 2,H 17) 116.15 -0.000227 0.16 116.31 28. A(C 1,N 2,C 5) 122.28 -0.000410 -0.09 122.19 29. A(N 0,C 3,C 4) 111.32 0.000445 -0.00 111.32 30. A(C 4,C 3,O 11) 127.03 0.000098 -0.07 126.96 31. A(N 0,C 3,O 11) 121.65 -0.000547 0.09 121.74 32. A(C 3,C 4,N 6) 131.74 0.000006 0.00 131.74 33. A(C 3,C 4,C 5) 123.75 -0.000228 0.11 123.86 34. A(C 5,C 4,N 6) 104.48 0.000212 -0.10 104.38 35. A(N 2,C 5,C 4) 120.05 0.000126 -0.03 120.01 36. A(C 4,C 5,N 8) 112.05 -0.000353 0.03 112.08 37. A(N 2,C 5,N 8) 127.90 0.000223 0.02 127.92 38. A(C 7,N 6,H 12) 128.63 0.000564 0.21 128.84 39. A(C 4,N 6,H 12) 124.56 -0.000569 0.14 124.71 40. A(C 4,N 6,C 7) 106.74 -0.000025 0.19 106.93 41. A(N 8,C 7,H 9) 125.55 0.001283 -0.23 125.32 42. A(N 6,C 7,H 9) 121.64 -0.001119 0.37 122.01 43. A(N 6,C 7,N 8) 112.81 -0.000166 -0.14 112.67 44. A(C 5,N 8,C 7) 103.92 0.000317 0.03 103.95 45. A(H 15,C 13,H 16) 107.34 -0.000252 0.15 107.49 46. A(H 14,C 13,H 16) 111.01 0.000544 -0.10 110.91 47. A(N 0,C 13,H 16) 109.72 -0.000851 0.11 109.83 48. A(H 14,C 13,H 15) 110.65 -0.000125 -0.07 110.58 49. A(N 0,C 13,H 15) 110.38 0.000834 -0.14 110.24 50. A(N 0,C 13,H 14) 107.76 -0.000145 0.04 107.80 51. D(N 2,C 1,N 0,C 3) -2.48 0.000170 0.06 -2.42 52. D(N 2,C 1,N 0,C 13) 179.52 0.000315 -0.03 179.48 53. D(O 10,C 1,N 0,C 13) -1.74 -0.000966 2.70 0.96 54. D(O 10,C 1,N 0,C 3) 176.26 -0.001110 2.79 179.05 55. D(H 17,N 2,C 1,N 0) -178.37 -0.000041 -0.66 -179.02 56. D(C 5,N 2,C 1,N 0) 1.87 -0.000086 -0.18 1.68 57. D(C 5,N 2,C 1,O 10) -176.89 0.001174 -2.92 -179.81 58. D(H 17,N 2,C 1,O 10) 2.87 0.001219 -3.39 -0.52 59. D(O 11,C 3,N 0,C 13) 0.45 0.000203 -0.51 -0.06 60. D(O 11,C 3,N 0,C 1) -177.58 0.000347 -0.61 -178.19 61. D(C 4,C 3,N 0,C 1) 1.99 -0.000165 0.06 2.05 62. D(C 4,C 3,N 0,C 13) -179.98 -0.000309 0.16 -179.82 63. D(N 6,C 4,C 3,N 0) -178.45 0.000421 -1.11 -179.56 64. D(C 5,C 4,C 3,O 11) 178.59 -0.000470 0.61 179.19 65. D(C 5,C 4,C 3,N 0) -0.95 0.000080 -0.12 -1.07 66. D(N 6,C 4,C 3,O 11) 1.09 -0.000129 -0.38 0.71 67. D(N 8,C 5,C 4,N 6) -0.43 -0.000056 0.40 -0.04 68. D(N 2,C 5,C 4,N 6) 178.66 -0.000287 0.76 179.42 69. D(N 2,C 5,C 4,C 3) 0.58 -0.000023 -0.00 0.58 70. D(N 8,C 5,N 2,H 17) -1.88 -0.000293 1.11 -0.76 71. D(N 8,C 5,N 2,C 1) 177.87 -0.000248 0.62 178.49 72. D(N 8,C 5,C 4,C 3) -178.51 0.000208 -0.37 -178.88 73. D(C 4,C 5,N 2,H 17) 179.19 -0.000016 0.68 179.87 74. D(C 4,C 5,N 2,C 1) -1.06 0.000030 0.18 -0.87 75. D(H 12,N 6,C 4,C 5) 178.05 -0.000121 2.09 180.13 76. D(H 12,N 6,C 4,C 3) -4.10 -0.000421 2.94 -1.16 77. D(C 7,N 6,C 4,C 5) 0.95 0.000449 -0.59 0.37 78. D(C 7,N 6,C 4,C 3) 178.81 0.000149 0.27 179.08 79. D(H 9,C 7,N 6,C 4) 179.09 -0.000353 0.52 179.61 80. D(N 8,C 7,N 6,H 12) -178.16 -0.000072 -2.30 -180.46 81. D(N 8,C 7,N 6,C 4) -1.23 -0.000718 0.61 -0.62 82. D(H 9,C 7,N 6,H 12) 2.16 0.000293 -2.39 -0.23 83. D(C 5,N 8,C 7,H 9) -179.41 0.000274 -0.26 -179.66 84. D(C 5,N 8,C 7,N 6) 0.93 0.000666 -0.36 0.57 85. D(C 7,N 8,C 5,C 4) -0.28 -0.000358 -0.03 -0.31 86. D(C 7,N 8,C 5,N 2) -179.28 -0.000102 -0.42 -179.70 87. D(H 16,C 13,N 0,C 1) -121.41 -0.000159 -0.10 -121.50 88. D(H 15,C 13,N 0,C 3) -57.73 0.000305 -0.39 -58.12 89. D(H 15,C 13,N 0,C 1) 120.51 0.000166 -0.27 120.24 90. D(H 14,C 13,N 0,C 3) -178.66 0.000052 -0.25 -178.92 91. D(H 14,C 13,N 0,C 1) -0.43 -0.000088 -0.12 -0.55 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.086 %) Internal coordinates : 0.000 s ( 0.089 %) B/P matrices and projection : 0.001 s ( 2.661 %) Hessian update/contruction : 0.033 s (92.634 %) Making the step : 0.001 s ( 2.198 %) Converting the step to Cartesian: 0.000 s ( 0.349 %) Storing new data : 0.000 s ( 0.134 %) Checking convergence : 0.000 s ( 0.142 %) Final printing : 0.001 s ( 1.704 %) Total time : 0.036 s Time for energy+gradient : 27.368 s Time for complete geometry iter : 27.431 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.531947 0.643940 -0.255407 C 1.696153 -0.752020 -0.449896 N 0.537970 -1.517926 -0.301256 C 0.319194 1.338122 0.023638 C -0.790691 0.426395 0.142178 C -0.682445 -0.952731 -0.021172 N -2.131515 0.638762 0.393392 C -2.736103 -0.585703 0.376596 N -1.881531 -1.579490 0.118514 H -3.811963 -0.705232 0.556302 O 2.776956 -1.267824 -0.703140 O 0.286815 2.561516 0.142320 H -2.551253 1.554966 0.558573 C 2.721739 1.479588 -0.390343 H 3.573000 0.818910 -0.622670 H 2.576707 2.225350 -1.195681 H 2.898634 2.035865 0.550515 H 0.643395 -2.526324 -0.423416 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.894961 1.216870 -0.482649 1 C 6.0000 0 12.011 3.205265 -1.421112 -0.850180 2 N 7.0000 0 14.007 1.016616 -2.868465 -0.569290 3 C 6.0000 0 12.011 0.603189 2.528685 0.044669 4 C 6.0000 0 12.011 -1.494189 0.805770 0.268677 5 C 6.0000 0 12.011 -1.289633 -1.800400 -0.040009 6 N 7.0000 0 14.007 -4.027980 1.207085 0.743403 7 C 6.0000 0 12.011 -5.170485 -1.106817 0.711664 8 N 7.0000 0 14.007 -3.555579 -2.984804 0.223959 9 H 1.0000 0 1.008 -7.203566 -1.332696 1.051259 10 O 8.0000 0 15.999 5.247686 -2.395840 -1.328742 11 O 8.0000 0 15.999 0.542001 4.840564 0.268945 12 H 1.0000 0 1.008 -4.821170 2.938460 1.055550 13 C 6.0000 0 12.011 5.143341 2.796016 -0.737641 14 H 1.0000 0 1.008 6.751991 1.547516 -1.176676 15 H 1.0000 0 1.008 4.869271 4.205303 -2.259510 16 H 1.0000 0 1.008 5.477625 3.847228 1.040323 17 H 1.0000 0 1.008 1.215841 -4.774061 -0.800141 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418976283152 0.00000000 0.00000000 N 2 1 0 1.396457672209 115.40423520 0.00000000 C 1 2 3 1.424965462895 127.19889168 357.58891933 C 4 1 2 1.441229613310 111.30537953 2.06559654 C 3 2 1 1.373792208787 122.19704857 1.66564405 N 5 4 1 1.380586289595 131.72632012 180.44700039 C 7 5 4 1.365694419534 106.84548858 179.07309934 N 8 7 5 1.335856865689 112.71679488 359.38890773 H 8 7 5 1.097295350378 121.98521751 179.59543402 O 2 1 3 1.224058711339 123.03066734 181.48386318 O 4 1 2 1.229563621347 121.73740696 181.81515855 H 7 5 4 1.021222238885 124.51452105 358.88449259 C 1 2 3 1.460177780207 117.13253587 179.47923676 H 14 1 2 1.102322936941 107.80128928 359.43191701 H 14 1 2 1.107143405791 110.24109862 120.22585565 H 14 1 2 1.107226384842 109.82682287 238.49044564 H 3 2 1 1.021226649763 116.30961993 180.95260029 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.681476565686 0.00000000 0.00000000 N 2 1 0 2.638922558088 115.40423520 0.00000000 C 1 2 3 2.692794475168 127.19889168 357.58891933 C 4 1 2 2.723529265254 111.30537953 2.06559654 C 3 2 1 2.596091039522 122.19704857 1.66564405 N 5 4 1 2.608929991581 131.72632012 180.44700039 C 7 5 4 2.580788435543 106.84548858 179.07309934 N 8 7 5 2.524403630271 112.71679488 359.38890773 H 8 7 5 2.073587700239 121.98521751 179.59543402 O 2 1 3 2.313135736271 123.03066734 181.48386318 O 4 1 2 2.323538508579 121.73740696 181.81515855 H 7 5 4 1.929830353362 124.51452105 358.88449259 C 1 2 3 2.759336111428 117.13253587 179.47923676 H 14 1 2 2.083088461958 107.80128928 359.43191701 H 14 1 2 2.092197827922 110.24109862 120.22585565 H 14 1 2 2.092354635602 109.82682287 238.49044564 H 3 2 1 1.929838688714 116.30961993 180.95260029 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3648 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9598 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1298 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.900057916355 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.913e-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 ... 91559 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5087 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6612427448477547 0.00e+00 1.46e-04 5.17e-03 1.83e-02 0.700 1.4 2 -600.6616479871034926 -4.05e-04 1.37e-04 4.76e-03 1.41e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -600.6619568329243748 -3.09e-04 1.04e-04 3.57e-03 1.02e-02 0.700 1.2 4 -600.6621744675934451 -2.18e-04 2.54e-04 8.53e-03 7.24e-03 0.000 1.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -600.6626821031144345 -5.08e-04 1.24e-05 3.59e-04 2.55e-04 1.2 *** Restarting incremental Fock matrix formation *** 6 -600.6626820898665073 1.32e-08 3.07e-05 1.12e-03 1.44e-04 1.7 7 -600.6626785382235312 3.55e-06 2.40e-05 8.34e-04 4.83e-04 1.3 8 -600.6626825289046110 -3.99e-06 4.77e-06 1.53e-04 1.88e-05 1.4 9 -600.6626824668913969 6.20e-08 3.50e-06 1.18e-04 5.11e-05 1.3 10 -600.6626825360441444 -6.92e-08 1.13e-06 3.52e-05 5.65e-06 1.2 11 -600.6626825347030945 1.34e-09 6.94e-07 2.37e-05 9.00e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66268253898704 Eh -16344.86255 eV Components: Nuclear Repulsion : 698.90005791635451 Eh 19018.03743 eV Electronic Energy : -1299.56274045534155 Eh -35362.89998 eV One Electron Energy: -2204.15415826043272 Eh -59978.08387 eV Two Electron Energy: 904.59141780509106 Eh 24615.18389 eV Virial components: Potential Energy : -1195.80487861181768 Eh -32539.50502 eV Kinetic Energy : 595.14219607283064 Eh 16194.64247 eV Virial Ratio : 2.00927591171082 DFT components: N(Alpha) : 42.999990687104 electrons N(Beta) : 42.999990687104 electrons N(Total) : 85.999981374209 electrons E(X) : -75.949679835842 Eh E(C) : -2.947589253968 Eh E(XC) : -78.897269089810 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3410e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3694e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.9371e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5464e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.9951e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6866e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021613470 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684296008789 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000297585 0.000142577 -0.000036120 2 C : 0.000324697 -0.000232586 -0.000085750 3 N : 0.000137714 -0.000371527 -0.000060275 4 C : 0.000042476 0.000383408 0.000031412 5 C : -0.000362961 -0.000002225 0.000066607 6 C : -0.000533302 -0.000097197 0.000086467 7 N : -0.000349393 -0.000026117 0.000060982 8 C : -0.000071046 -0.000069213 0.000007330 9 N : -0.000319913 -0.000267737 0.000029721 10 H : -0.000080352 -0.000018840 0.000012262 11 O : 0.000338020 -0.000268174 -0.000091818 12 O : 0.000013082 0.000487554 0.000044611 13 H : -0.000121143 0.000118053 0.000033360 14 C : 0.000389041 0.000269329 -0.000041919 15 H : 0.000089018 0.000021237 -0.000013920 16 H : 0.000072899 0.000077251 -0.000034584 17 H : 0.000084270 0.000070964 0.000022636 18 H : 0.000049309 -0.000216758 -0.000031003 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 ... 0.0014550498 RMS gradient ... 0.0001980072 MAX gradient ... 0.0005333021 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.001483862 0.000851012 0.001954450 2 C : -0.001474295 0.001028184 -0.003202915 3 N : 0.000267192 -0.001662180 0.000562717 4 C : -0.000538772 -0.000757479 -0.000589930 5 C : 0.000018625 0.001424548 0.000885124 6 C : -0.000641849 -0.000705872 0.000745608 7 N : -0.000359074 -0.001361550 -0.000784734 8 C : -0.001159064 -0.000134468 0.001156317 9 N : 0.001368883 0.000697538 -0.001467291 10 H : 0.000011638 0.000541838 0.000184416 11 O : 0.000311590 -0.000115174 0.001041583 12 O : 0.000060078 0.000127178 -0.000044644 13 H : 0.000502914 0.000296176 -0.000211663 14 C : 0.000430960 -0.000214096 -0.000277974 15 H : -0.000295016 0.000174164 -0.000293577 16 H : 0.000252492 -0.000081583 0.000266625 17 H : -0.000471031 -0.000054452 -0.000112918 18 H : 0.000230865 -0.000053784 0.000188806 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000419931 0.0001814079 -0.0000675975 Norm of the Cartesian gradient ... 0.0064499266 RMS gradient ... 0.0008777238 MAX gradient ... 0.0032029154 ------- TIMINGS ------- Total SCF gradient time .... 9.612 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.266 sec ( 2.8%) RI-J Coulomb gradient .... 1.726 sec ( 18.0%) XC gradient .... 7.591 sec ( 79.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.684296009 Eh Current gradient norm .... 0.006449927 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 .... 0.997790555 Lowest eigenvalues of augmented Hessian: -0.000139873 0.006854818 0.013722752 0.016055040 0.016903821 Length of the computed step .... 0.066585114 The final length of the internal step .... 0.066585114 Converting the step to Cartesian space: Initial RMS(Int)= 0.0069800165 Transforming coordinates: Iter 0: RMS(Cart)= 0.0078189648 RMS(Int)= 1.4702407538 done Storing new coordinates .... done The predicted energy change is .... -0.000070246 Previously predicted energy change .... -0.000177488 Actually observed energy change .... -0.000134014 Ratio of predicted to observed change .... 0.755057853 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001340136 0.0000050000 NO RMS gradient 0.0003773412 0.0001000000 NO MAX gradient 0.0009434839 0.0003000000 NO RMS step 0.0069800165 0.0020000000 NO MAX step 0.0240315365 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.27 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) 1.4190 0.000242 -0.0005 1.4185 2. B(N 2,C 1) 1.3965 0.000583 -0.0012 1.3953 3. B(C 3,N 0) 1.4250 0.000035 -0.0001 1.4248 4. B(C 4,C 3) 1.4412 -0.000136 0.0001 1.4414 5. B(C 5,C 4) 1.3930 0.000628 -0.0008 1.3922 6. B(C 5,N 2) 1.3738 0.000596 -0.0009 1.3729 7. B(N 6,C 4) 1.3806 -0.000257 0.0005 1.3811 8. B(C 7,N 6) 1.3657 -0.000345 0.0009 1.3665 9. B(N 8,C 7) 1.3359 0.000840 -0.0011 1.3348 10. B(N 8,C 5) 1.3602 -0.000643 0.0013 1.3615 11. B(H 9,C 7) 1.0973 -0.000040 0.0001 1.0974 12. B(O 10,C 1) 1.2241 0.000108 0.0001 1.2241 13. B(O 11,C 3) 1.2296 0.000121 0.0001 1.2296 14. B(H 12,N 6) 1.0212 0.000024 0.0001 1.0213 15. B(C 13,N 0) 1.4602 -0.000129 0.0002 1.4604 16. B(H 14,C 13) 1.1023 -0.000271 0.0006 1.1030 17. B(H 15,C 13) 1.1071 -0.000283 0.0007 1.1079 18. B(H 16,C 13) 1.1072 -0.000197 0.0005 1.1078 19. B(H 17,N 2) 1.0212 0.000054 -0.0001 1.0212 20. A(C 1,N 0,C 13) 117.13 0.000187 -0.01 117.12 21. A(C 3,N 0,C 13) 115.64 0.000436 -0.06 115.58 22. A(C 1,N 0,C 3) 127.20 -0.000629 0.07 127.26 23. A(N 2,C 1,O 10) 121.55 -0.000385 0.06 121.61 24. A(N 0,C 1,N 2) 115.40 0.000860 -0.27 115.13 25. A(N 0,C 1,O 10) 123.03 -0.000498 0.09 123.12 26. A(C 5,N 2,H 17) 121.49 0.000551 -0.08 121.41 27. A(C 1,N 2,H 17) 116.31 0.000186 0.00 116.31 28. A(C 1,N 2,C 5) 122.20 -0.000737 0.08 122.28 29. A(N 0,C 3,C 4) 111.31 0.000346 -0.11 111.20 30. A(C 4,C 3,O 11) 126.96 -0.000091 0.03 126.99 31. A(N 0,C 3,O 11) 121.74 -0.000255 0.08 121.81 32. A(C 3,C 4,N 6) 131.73 0.000028 0.02 131.74 33. A(C 3,C 4,C 5) 123.84 0.000149 -0.02 123.81 34. A(C 5,C 4,N 6) 104.42 -0.000179 0.01 104.43 35. A(N 2,C 5,C 4) 120.02 -0.000007 -0.03 119.98 36. A(C 4,C 5,N 8) 112.06 -0.000216 0.06 112.12 37. A(N 2,C 5,N 8) 127.92 0.000221 -0.00 127.91 38. A(C 7,N 6,H 12) 128.64 0.000265 0.02 128.66 39. A(C 4,N 6,H 12) 124.51 -0.000894 0.26 124.77 40. A(C 4,N 6,C 7) 106.85 0.000628 -0.09 106.76 41. A(N 8,C 7,H 9) 125.30 0.000943 -0.20 125.10 42. A(N 6,C 7,H 9) 121.99 -0.000208 0.08 122.07 43. A(N 6,C 7,N 8) 112.72 -0.000737 0.11 112.83 44. A(C 5,N 8,C 7) 103.95 0.000497 -0.10 103.85 45. A(H 15,C 13,H 16) 107.49 -0.000038 0.04 107.54 46. A(H 14,C 13,H 16) 110.91 0.000399 -0.11 110.79 47. A(N 0,C 13,H 16) 109.83 -0.000577 0.15 109.98 48. A(H 14,C 13,H 15) 110.58 -0.000210 0.04 110.62 49. A(N 0,C 13,H 15) 110.24 0.000397 -0.10 110.14 50. A(N 0,C 13,H 14) 107.80 0.000028 -0.01 107.79 51. D(N 2,C 1,N 0,C 3) -2.41 -0.000608 1.38 -1.03 52. D(N 2,C 1,N 0,C 13) 179.48 -0.000394 0.59 180.07 53. D(O 10,C 1,N 0,C 13) 0.96 0.000635 -0.77 0.20 54. D(O 10,C 1,N 0,C 3) 179.07 0.000420 0.02 179.10 55. D(H 17,N 2,C 1,N 0) -179.05 0.000460 -1.10 -180.15 56. D(C 5,N 2,C 1,N 0) 1.67 0.000499 -1.10 0.57 57. D(C 5,N 2,C 1,O 10) -179.79 -0.000515 0.25 -179.54 58. D(H 17,N 2,C 1,O 10) -0.51 -0.000554 0.25 -0.26 59. D(O 11,C 3,N 0,C 13) -0.05 0.000054 -0.21 -0.26 60. D(O 11,C 3,N 0,C 1) -178.18 0.000269 -0.99 -179.18 61. D(C 4,C 3,N 0,C 1) 2.07 0.000362 -0.86 1.20 62. D(C 4,C 3,N 0,C 13) -179.80 0.000147 -0.08 -179.88 63. D(N 6,C 4,C 3,N 0) -179.55 0.000048 -0.31 -179.86 64. D(C 5,C 4,C 3,O 11) 179.20 0.000067 0.27 179.47 65. D(C 5,C 4,C 3,N 0) -1.07 -0.000033 0.13 -0.94 66. D(N 6,C 4,C 3,O 11) 0.71 0.000148 -0.17 0.55 67. D(N 8,C 5,C 4,N 6) -0.04 0.000037 -0.10 -0.13 68. D(N 2,C 5,C 4,N 6) 179.42 -0.000107 0.41 179.82 69. D(N 2,C 5,C 4,C 3) 0.58 -0.000046 0.07 0.65 70. D(N 8,C 5,N 2,H 17) -0.77 -0.000323 1.05 0.27 71. D(N 8,C 5,N 2,C 1) 178.48 -0.000368 1.04 179.51 72. D(N 8,C 5,C 4,C 3) -178.87 0.000098 -0.43 -179.30 73. D(C 4,C 5,N 2,H 17) 179.87 -0.000151 0.45 180.31 74. D(C 4,C 5,N 2,C 1) -0.88 -0.000195 0.44 -0.44 75. D(H 12,N 6,C 4,C 5) -179.82 0.000056 -0.38 -180.20 76. D(H 12,N 6,C 4,C 3) -1.12 -0.000011 -0.01 -1.12 77. D(C 7,N 6,C 4,C 5) 0.37 0.000246 -0.46 -0.09 78. D(C 7,N 6,C 4,C 3) 179.07 0.000179 -0.09 178.98 79. D(H 9,C 7,N 6,C 4) 179.60 -0.000141 0.23 179.82 80. D(N 8,C 7,N 6,H 12) 179.59 -0.000257 0.65 180.24 81. D(N 8,C 7,N 6,C 4) -0.61 -0.000461 0.87 0.25 82. D(H 9,C 7,N 6,H 12) -0.21 0.000062 0.02 -0.19 83. D(C 5,N 8,C 7,H 9) -179.65 0.000132 -0.30 -179.95 84. D(C 5,N 8,C 7,N 6) 0.57 0.000466 -0.91 -0.34 85. D(C 7,N 8,C 5,C 4) -0.32 -0.000303 0.62 0.31 86. D(C 7,N 8,C 5,N 2) -179.71 -0.000143 0.08 -179.63 87. D(H 16,C 13,N 0,C 1) -121.51 -0.000164 0.15 -121.36 88. D(H 15,C 13,N 0,C 3) -58.10 0.000204 -0.68 -58.78 89. D(H 15,C 13,N 0,C 1) 120.23 -0.000005 0.07 120.29 90. D(H 14,C 13,N 0,C 3) -178.90 0.000208 -0.65 -179.55 91. D(H 14,C 13,N 0,C 1) -0.57 -0.000002 0.09 -0.48 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.987 %) Internal coordinates : 0.000 s ( 1.096 %) B/P matrices and projection : 0.001 s (31.396 %) Hessian update/contruction : 0.000 s (11.842 %) Making the step : 0.001 s (26.316 %) Converting the step to Cartesian: 0.000 s ( 2.997 %) Storing new data : 0.000 s ( 1.425 %) Checking convergence : 0.000 s ( 1.754 %) Final printing : 0.001 s (22.149 %) Total time : 0.003 s Time for energy+gradient : 25.866 s Time for complete geometry iter : 25.893 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.530922 0.643288 -0.257949 C 1.698691 -0.753631 -0.439421 N 0.537479 -1.515308 -0.303048 C 0.319595 1.338807 0.023394 C -0.790759 0.427353 0.139911 C -0.682688 -0.950731 -0.025060 N -2.131005 0.639653 0.397660 C -2.735442 -0.585723 0.372150 N -1.880959 -1.579978 0.121681 H -3.811314 -0.708336 0.550455 O 2.778611 -1.270077 -0.695437 O 0.288567 2.561739 0.147658 H -2.552053 1.554005 0.570181 C 2.720702 1.479253 -0.392928 H 3.574172 0.817132 -0.615851 H 2.577474 2.218236 -1.205794 H 2.895143 2.043484 0.544278 H 0.639873 -2.523001 -0.432835 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.893023 1.215638 -0.487453 1 C 6.0000 0 12.011 3.210061 -1.424157 -0.830386 2 N 7.0000 0 14.007 1.015688 -2.863517 -0.572678 3 C 6.0000 0 12.011 0.603946 2.529978 0.044208 4 C 6.0000 0 12.011 -1.494318 0.807580 0.264394 5 C 6.0000 0 12.011 -1.290093 -1.796622 -0.047356 6 N 7.0000 0 14.007 -4.027015 1.208770 0.751469 7 C 6.0000 0 12.011 -5.169237 -1.106856 0.703262 8 N 7.0000 0 14.007 -3.554497 -2.985727 0.229944 9 H 1.0000 0 1.008 -7.202340 -1.338560 1.040209 10 O 8.0000 0 15.999 5.250814 -2.400098 -1.314185 11 O 8.0000 0 15.999 0.545312 4.840985 0.279034 12 H 1.0000 0 1.008 -4.822682 2.936644 1.077487 13 C 6.0000 0 12.011 5.141382 2.795383 -0.742525 14 H 1.0000 0 1.008 6.754207 1.544156 -1.163789 15 H 1.0000 0 1.008 4.870721 4.191859 -2.278620 16 H 1.0000 0 1.008 5.471028 3.861625 1.028537 17 H 1.0000 0 1.008 1.209185 -4.767781 -0.817940 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418612593860 0.00000000 0.00000000 N 2 1 0 1.395407361922 115.25083418 0.00000000 C 1 2 3 1.424856130372 127.33447297 358.96826962 C 4 1 2 1.441252988943 111.23666666 1.18538544 C 3 2 1 1.372891359010 122.33808617 0.57114508 N 5 4 1 1.381218369695 131.71588684 180.14591268 C 7 5 4 1.366580943104 106.73058549 178.97497784 N 8 7 5 1.334698816090 112.84860721 0.27457023 H 8 7 5 1.097418234823 122.05722591 179.82863554 O 2 1 3 1.224127313296 123.12874321 180.12512818 O 4 1 2 1.229620511970 121.79517164 180.80544748 H 7 5 4 1.021315274821 124.69180448 358.93509236 C 1 2 3 1.460353961349 117.09785890 180.05225840 H 14 1 2 1.102954995719 107.78644724 359.50902171 H 14 1 2 1.107863511167 110.14058565 120.27930406 H 14 1 2 1.107764207437 109.97836667 238.63063743 H 3 2 1 1.021163686652 116.28143983 179.85453049 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.680789292526 0.00000000 0.00000000 N 2 1 0 2.636937759290 115.25083418 0.00000000 C 1 2 3 2.692587866642 127.33447297 358.96826962 C 4 1 2 2.723573438798 111.23666666 1.18538544 C 3 2 1 2.594388680155 122.33808617 0.57114508 N 5 4 1 2.610124449865 131.71588684 180.14591268 C 7 5 4 2.582463722303 106.73058549 178.97497784 N 8 7 5 2.522215233679 112.84860721 0.27457023 H 8 7 5 2.073819918186 122.05722591 179.82863554 O 2 1 3 2.313265375182 123.12874321 180.12512818 O 4 1 2 2.323646016275 121.79517164 180.80544748 H 7 5 4 1.930006165802 124.69180448 358.93509236 C 1 2 3 2.759669045537 117.09785890 180.05225840 H 14 1 2 2.084282879948 107.78644724 359.50902171 H 14 1 2 2.093558629869 110.14058565 120.27930406 H 14 1 2 2.093370973016 109.97836667 238.63063743 H 3 2 1 1.929719705678 116.28143983 179.85453049 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3648 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9600 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1298 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.946443139984 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.910e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91549 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -600.6625688760478852 0.00e+00 6.58e-05 1.19e-03 3.74e-03 0.700 1.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -600.6626194146311946 -5.05e-05 1.99e-04 3.85e-03 2.85e-03 1.2 *** Restarting incremental Fock matrix formation *** 3 -600.6627472102144338 -1.28e-04 3.69e-05 7.60e-04 1.30e-04 1.6 4 -600.6627484164883981 -1.21e-06 1.66e-05 3.83e-04 1.00e-04 1.1 5 -600.6627482533741613 1.63e-07 1.32e-05 2.49e-04 1.40e-04 1.1 6 -600.6627486947789976 -4.41e-07 7.96e-06 1.51e-04 3.44e-05 1.3 7 -600.6627486128185183 8.20e-08 5.62e-06 1.14e-04 6.16e-05 1.2 8 -600.6627487570932544 -1.44e-07 3.28e-06 6.98e-05 1.56e-05 1.2 9 -600.6627487418021474 1.53e-08 2.23e-06 5.95e-05 2.27e-05 1.2 10 -600.6627487660911129 -2.43e-08 1.85e-06 4.36e-05 8.63e-06 1.2 11 -600.6627487576580506 8.43e-09 1.19e-06 2.77e-05 1.57e-05 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66274876862315 Eh -16344.86435 eV Components: Nuclear Repulsion : 698.94644313998367 Eh 19019.29964 eV Electronic Energy : -1299.60919190860682 Eh -35364.16399 eV One Electron Energy: -2204.24416254422385 Eh -59980.53301 eV Two Electron Energy: 904.63497063561704 Eh 24616.36902 eV Virial components: Potential Energy : -1195.80654591145094 Eh -32539.55039 eV Kinetic Energy : 595.14379714282791 Eh 16194.68604 eV Virial Ratio : 2.00927330781618 DFT components: N(Alpha) : 42.999993276264 electrons N(Beta) : 42.999993276264 electrons N(Total) : 85.999986552528 electrons E(X) : -75.949819500493 Eh E(C) : -2.947632160470 Eh E(XC) : -78.897451660962 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.4331e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7721e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1927e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8483e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5741e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4864e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 14 sec Finished LeanSCF after 14.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021615427 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684364195423 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) XC gradient ... done ( 7.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000296877 0.000141976 -0.000037167 2 C : 0.000324851 -0.000232927 -0.000083144 3 N : 0.000137699 -0.000370562 -0.000060249 4 C : 0.000042612 0.000383141 0.000031199 5 C : -0.000365101 -0.000003412 0.000066274 6 C : -0.000543738 -0.000093607 0.000087859 7 N : -0.000347906 -0.000027070 0.000060779 8 C : -0.000059663 -0.000069257 0.000004328 9 N : -0.000319884 -0.000268625 0.000030235 10 H : -0.000080041 -0.000018910 0.000012030 11 O : 0.000338180 -0.000268553 -0.000090238 12 O : 0.000013467 0.000487577 0.000045593 13 H : -0.000121284 0.000117926 0.000034314 14 C : 0.000389004 0.000269512 -0.000042642 15 H : 0.000088999 0.000021298 -0.000013842 16 H : 0.000073219 0.000077131 -0.000035122 17 H : 0.000083804 0.000071102 0.000022089 18 H : 0.000048904 -0.000216741 -0.000032297 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 ... 0.0014581252 RMS gradient ... 0.0001984257 MAX gradient ... 0.0005437381 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000344152 0.000136862 0.000822663 2 C : -0.000749804 0.000305892 -0.000108478 3 N : -0.000009065 -0.000206608 0.000061392 4 C : -0.000310401 -0.000476772 -0.001109705 5 C : 0.000590607 0.000559311 0.000398596 6 C : -0.000217292 -0.000127924 -0.000246950 7 N : -0.000095615 -0.000384447 0.000400013 8 C : -0.000439815 -0.000694780 -0.000984392 9 N : 0.000289762 0.000185546 0.000634396 10 H : -0.000009233 0.000242278 0.000047865 11 O : 0.000235550 -0.000153837 -0.000084748 12 O : -0.000031117 0.000315662 0.000262969 13 H : 0.000333119 0.000325693 0.000133507 14 C : -0.000001010 -0.000286171 -0.000110315 15 H : 0.000042673 -0.000081510 -0.000161664 16 H : 0.000018106 0.000159004 -0.000094288 17 H : -0.000142036 0.000108382 0.000153381 18 H : 0.000151420 0.000073417 -0.000014245 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000418922 0.0001862194 -0.0000709761 Norm of the Cartesian gradient ... 0.0027037704 RMS gradient ... 0.0003679365 MAX gradient ... 0.0011097047 ------- TIMINGS ------- Total SCF gradient time .... 9.829 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.320 sec ( 3.3%) RI-J Coulomb gradient .... 1.708 sec ( 17.4%) XC gradient .... 7.765 sec ( 79.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.684364195 Eh Current gradient norm .... 0.002703770 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 .... 0.999552494 Lowest eigenvalues of augmented Hessian: -0.000023710 0.006854178 0.011769446 0.016046423 0.017044930 Length of the computed step .... 0.029926796 The final length of the internal step .... 0.029926796 Converting the step to Cartesian space: Initial RMS(Int)= 0.0031371807 Transforming coordinates: Iter 0: RMS(Cart)= 0.0024393273 RMS(Int)= 0.0031325999 done Storing new coordinates .... done The predicted energy change is .... -0.000011865 Previously predicted energy change .... -0.000070246 Actually observed energy change .... -0.000068187 Ratio of predicted to observed change .... 0.970678246 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000681866 0.0000050000 NO RMS gradient 0.0001617278 0.0001000000 NO MAX gradient 0.0005016784 0.0003000000 NO RMS step 0.0031371807 0.0020000000 NO MAX step 0.0114771705 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.09 Max(Dihed) 0.66 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4186 -0.000059 -0.0000 1.4186 2. B(N 2,C 1) 1.3954 -0.000143 0.0000 1.3954 3. B(C 3,N 0) 1.4249 -0.000140 0.0001 1.4250 4. B(C 4,C 3) 1.4413 -0.000285 0.0003 1.4416 5. B(C 5,C 4) 1.3921 0.000137 -0.0002 1.3919 6. B(C 5,N 2) 1.3729 -0.000080 -0.0000 1.3729 7. B(N 6,C 4) 1.3812 -0.000062 0.0002 1.3814 8. B(C 7,N 6) 1.3666 0.000350 -0.0002 1.3664 9. B(N 8,C 7) 1.3347 -0.000071 -0.0001 1.3346 10. B(N 8,C 5) 1.3614 -0.000033 0.0003 1.3617 11. B(H 9,C 7) 1.0974 -0.000010 0.0000 1.0975 12. B(O 10,C 1) 1.2241 0.000290 -0.0001 1.2240 13. B(O 11,C 3) 1.2296 0.000341 -0.0002 1.2294 14. B(H 12,N 6) 1.0213 0.000176 -0.0002 1.0211 15. B(C 13,N 0) 1.4604 -0.000104 0.0002 1.4605 16. B(H 14,C 13) 1.1030 0.000114 -0.0001 1.1029 17. B(H 15,C 13) 1.1079 0.000172 -0.0002 1.1077 18. B(H 16,C 13) 1.1078 0.000164 -0.0002 1.1076 19. B(H 17,N 2) 1.0212 -0.000056 0.0001 1.0212 20. A(C 1,N 0,C 13) 117.10 0.000041 -0.00 117.10 21. A(C 3,N 0,C 13) 115.56 0.000137 -0.02 115.53 22. A(C 1,N 0,C 3) 127.33 -0.000180 0.03 127.36 23. A(N 2,C 1,O 10) 121.62 -0.000189 0.05 121.67 24. A(N 0,C 1,N 2) 115.25 0.000294 -0.07 115.18 25. A(N 0,C 1,O 10) 123.13 -0.000105 0.04 123.17 26. A(C 5,N 2,H 17) 121.38 0.000229 -0.05 121.32 27. A(C 1,N 2,H 17) 116.28 -0.000081 0.02 116.30 28. A(C 1,N 2,C 5) 122.34 -0.000148 0.04 122.38 29. A(N 0,C 3,C 4) 111.24 -0.000033 -0.02 111.22 30. A(C 4,C 3,O 11) 126.97 -0.000058 0.01 126.98 31. A(N 0,C 3,O 11) 121.80 0.000090 -0.00 121.79 32. A(C 3,C 4,N 6) 131.72 -0.000040 0.01 131.72 33. A(C 3,C 4,C 5) 123.82 0.000223 -0.04 123.79 34. A(C 5,C 4,N 6) 104.45 -0.000184 0.03 104.48 35. A(N 2,C 5,C 4) 120.00 -0.000159 0.02 120.03 36. A(C 4,C 5,N 8) 112.11 0.000117 -0.01 112.10 37. A(N 2,C 5,N 8) 127.88 0.000042 -0.01 127.87 38. A(C 7,N 6,H 12) 128.58 0.000315 -0.09 128.49 39. A(C 4,N 6,H 12) 124.69 -0.000502 0.09 124.78 40. A(C 4,N 6,C 7) 106.73 0.000186 -0.05 106.68 41. A(N 8,C 7,H 9) 125.09 0.000361 -0.09 125.01 42. A(N 6,C 7,H 9) 122.06 -0.000147 0.04 122.09 43. A(N 6,C 7,N 8) 112.85 -0.000216 0.04 112.89 44. A(C 5,N 8,C 7) 103.85 0.000094 -0.03 103.83 45. A(H 15,C 13,H 16) 107.54 -0.000006 0.01 107.55 46. A(H 14,C 13,H 16) 110.79 0.000162 -0.06 110.73 47. A(N 0,C 13,H 16) 109.98 -0.000201 0.06 110.04 48. A(H 14,C 13,H 15) 110.62 -0.000045 0.02 110.64 49. A(N 0,C 13,H 15) 110.14 0.000099 -0.03 110.11 50. A(N 0,C 13,H 14) 107.79 -0.000009 -0.00 107.78 51. D(N 2,C 1,N 0,C 3) -1.03 -0.000129 0.57 -0.46 52. D(N 2,C 1,N 0,C 13) -179.95 0.000001 -0.01 -179.96 53. D(O 10,C 1,N 0,C 13) 0.18 0.000044 -0.14 0.04 54. D(O 10,C 1,N 0,C 3) 179.09 -0.000087 0.45 179.54 55. D(H 17,N 2,C 1,N 0) 179.85 0.000036 -0.23 179.63 56. D(C 5,N 2,C 1,N 0) 0.57 0.000040 -0.25 0.32 57. D(C 5,N 2,C 1,O 10) -179.55 -0.000001 -0.13 -179.68 58. D(H 17,N 2,C 1,O 10) -0.27 -0.000006 -0.10 -0.37 59. D(O 11,C 3,N 0,C 13) -0.26 -0.000170 0.44 0.17 60. D(O 11,C 3,N 0,C 1) -179.19 -0.000040 -0.14 -179.34 61. D(C 4,C 3,N 0,C 1) 1.19 0.000175 -0.66 0.53 62. D(C 4,C 3,N 0,C 13) -179.88 0.000045 -0.08 -179.96 63. D(N 6,C 4,C 3,N 0) -179.85 -0.000095 0.15 -179.70 64. D(C 5,C 4,C 3,O 11) 179.44 0.000076 -0.08 179.36 65. D(C 5,C 4,C 3,N 0) -0.96 -0.000152 0.47 -0.49 66. D(N 6,C 4,C 3,O 11) 0.55 0.000133 -0.40 0.15 67. D(N 8,C 5,C 4,N 6) -0.14 0.000007 0.01 -0.13 68. D(N 2,C 5,C 4,N 6) 179.81 0.000043 0.04 179.85 69. D(N 2,C 5,C 4,C 3) 0.66 0.000087 -0.21 0.45 70. D(N 8,C 5,N 2,H 17) 0.26 0.000028 0.10 0.36 71. D(N 8,C 5,N 2,C 1) 179.51 0.000021 0.13 179.64 72. D(N 8,C 5,C 4,C 3) -179.28 0.000051 -0.24 -179.53 73. D(C 4,C 5,N 2,H 17) -179.68 -0.000014 0.07 -179.61 74. D(C 4,C 5,N 2,C 1) -0.43 -0.000021 0.09 -0.34 75. D(H 12,N 6,C 4,C 5) 179.88 -0.000051 -0.09 179.79 76. D(H 12,N 6,C 4,C 3) -1.06 -0.000097 0.18 -0.88 77. D(C 7,N 6,C 4,C 5) -0.08 -0.000215 0.15 0.08 78. D(C 7,N 6,C 4,C 3) 178.97 -0.000261 0.43 179.40 79. D(H 9,C 7,N 6,C 4) 179.83 0.000058 0.05 179.88 80. D(N 8,C 7,N 6,H 12) -179.68 0.000197 -0.10 -179.78 81. D(N 8,C 7,N 6,C 4) 0.27 0.000369 -0.27 0.00 82. D(H 9,C 7,N 6,H 12) -0.13 -0.000114 0.23 0.10 83. D(C 5,N 8,C 7,H 9) -179.88 -0.000026 -0.05 -179.94 84. D(C 5,N 8,C 7,N 6) -0.35 -0.000351 0.27 -0.08 85. D(C 7,N 8,C 5,C 4) 0.29 0.000206 -0.17 0.12 86. D(C 7,N 8,C 5,N 2) -179.65 0.000167 -0.20 -179.85 87. D(H 16,C 13,N 0,C 1) -121.37 -0.000079 0.13 -121.24 88. D(H 15,C 13,N 0,C 3) -58.77 0.000110 -0.46 -59.22 89. D(H 15,C 13,N 0,C 1) 120.28 -0.000009 0.09 120.37 90. D(H 14,C 13,N 0,C 3) -179.54 0.000112 -0.46 -179.99 91. D(H 14,C 13,N 0,C 1) -0.49 -0.000007 0.09 -0.40 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.867 %) Internal coordinates : 0.000 s ( 1.007 %) B/P matrices and projection : 0.001 s (27.252 %) Hessian update/contruction : 0.000 s ( 9.485 %) Making the step : 0.001 s (38.444 %) Converting the step to Cartesian: 0.000 s ( 2.574 %) Storing new data : 0.000 s ( 1.315 %) Checking convergence : 0.000 s ( 1.763 %) Final printing : 0.001 s (17.264 %) Total time : 0.004 s Time for energy+gradient : 26.045 s Time for complete geometry iter : 26.076 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.530486 0.643246 -0.260936 C 1.699494 -0.754028 -0.438755 N 0.537319 -1.514644 -0.304255 C 0.320268 1.338722 0.026186 C -0.791384 0.427788 0.138266 C -0.682841 -0.950002 -0.026632 N -2.131711 0.640233 0.396429 C -2.734768 -0.585678 0.374515 N -1.881229 -1.579652 0.120330 H -3.810450 -0.709706 0.553204 O 2.779675 -1.270812 -0.692256 O 0.289527 2.561622 0.149002 H -2.554154 1.553539 0.569918 C 2.720660 1.479327 -0.393494 H 3.574712 0.817102 -0.613380 H 2.579069 2.217134 -1.207476 H 2.893770 2.044390 0.543234 H 0.638566 -2.522417 -0.434850 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.892199 1.215558 -0.493098 1 C 6.0000 0 12.011 3.211577 -1.424906 -0.829127 2 N 7.0000 0 14.007 1.015386 -2.862262 -0.574959 3 C 6.0000 0 12.011 0.605220 2.529817 0.049484 4 C 6.0000 0 12.011 -1.495498 0.808402 0.261285 5 C 6.0000 0 12.011 -1.290383 -1.795244 -0.050327 6 N 7.0000 0 14.007 -4.028349 1.209865 0.749141 7 C 6.0000 0 12.011 -5.167963 -1.106770 0.707730 8 N 7.0000 0 14.007 -3.555008 -2.985109 0.227390 9 H 1.0000 0 1.008 -7.200707 -1.341150 1.045403 10 O 8.0000 0 15.999 5.252825 -2.401487 -1.308174 11 O 8.0000 0 15.999 0.547127 4.840765 0.281573 12 H 1.0000 0 1.008 -4.826651 2.935764 1.076988 13 C 6.0000 0 12.011 5.141303 2.795522 -0.743595 14 H 1.0000 0 1.008 6.755226 1.544099 -1.159121 15 H 1.0000 0 1.008 4.873734 4.189776 -2.281799 16 H 1.0000 0 1.008 5.468434 3.863337 1.026564 17 H 1.0000 0 1.008 1.206714 -4.766678 -0.821748 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418645745007 0.00000000 0.00000000 N 2 1 0 1.395448593906 115.18600400 0.00000000 C 1 2 3 1.425044591031 127.38111645 359.55150574 C 4 1 2 1.441572959631 111.23294692 0.52231754 C 3 2 1 1.372838448398 122.37901009 0.32205477 N 5 4 1 1.381396939647 131.72540826 180.28537648 C 7 5 4 1.366387713076 106.69360010 179.39757978 N 8 7 5 1.334587503684 112.89209996 0.00000000 H 8 7 5 1.097453596087 122.09876322 179.86280957 O 2 1 3 1.223977526033 123.15829080 179.99708644 O 4 1 2 1.229436801902 121.78989564 180.65224116 H 7 5 4 1.021119492937 124.79977941 359.15019767 C 1 2 3 1.460520064125 117.08889869 180.03509452 H 14 1 2 1.102857618562 107.78306189 359.59387642 H 14 1 2 1.107688880032 110.11034859 120.36326025 H 14 1 2 1.107575237887 110.03902283 238.75460935 H 3 2 1 1.021231516055 116.29493915 179.62335261 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.680851939116 0.00000000 0.00000000 N 2 1 0 2.637015676448 115.18600400 0.00000000 C 1 2 3 2.692944005675 127.38111645 359.55150574 C 4 1 2 2.724178095770 111.23294692 0.52231754 C 3 2 1 2.594288693589 122.37901009 0.32205477 N 5 4 1 2.610461898171 131.72540826 180.28537648 C 7 5 4 2.582098570469 106.69360010 179.39757978 N 8 7 5 2.522004883716 112.89209996 0.00000000 H 8 7 5 2.073886741291 122.09876322 179.86280957 O 2 1 3 2.312982318277 123.15829080 179.99708644 O 4 1 2 2.323298854559 121.78989564 180.65224116 H 7 5 4 1.929636191660 124.79977941 359.15019767 C 1 2 3 2.759982934293 117.08889869 180.03509452 H 14 1 2 2.084098863791 107.78306189 359.59387642 H 14 1 2 2.093228624850 110.11034859 120.36326025 H 14 1 2 2.093013872319 110.03902283 238.75460935 H 3 2 1 1.929847884673 116.29493915 179.62335261 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3648 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9599 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1298 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.928419501232 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.910e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91551 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -600.6627342214679857 0.00e+00 1.90e-04 5.05e-03 1.44e-04 1.6 *** Restarting incremental Fock matrix formation *** 2 -600.6627619696577085 -2.77e-05 5.40e-05 1.40e-03 1.28e-04 1.5 3 -600.6627633534579900 -1.38e-06 3.58e-05 7.52e-04 1.45e-04 1.2 4 -600.6627622581455626 1.10e-06 3.24e-05 7.61e-04 2.18e-04 1.0 5 -600.6627639595634491 -1.70e-06 8.48e-06 2.14e-04 3.22e-05 1.1 6 -600.6627637682578325 1.91e-07 6.62e-06 1.62e-04 8.05e-05 1.2 7 -600.6627640012476377 -2.33e-07 1.80e-06 4.71e-05 6.78e-06 1.3 8 -600.6627639912672976 9.98e-09 1.25e-06 3.22e-05 1.89e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66276400395611 Eh -16344.86477 eV Components: Nuclear Repulsion : 698.92841950123182 Eh 19018.80919 eV Electronic Energy : -1299.59118350518793 Eh -35363.67396 eV One Electron Energy: -2204.20844254384156 Eh -59979.56102 eV Two Electron Energy: 904.61725903865374 Eh 24615.88707 eV Virial components: Potential Energy : -1195.80741336249321 Eh -32539.57400 eV Kinetic Energy : 595.14464935853709 Eh 16194.70923 eV Virial Ratio : 2.00927188818948 DFT components: N(Alpha) : 42.999994039297 electrons N(Beta) : 42.999994039297 electrons N(Total) : 85.999988078595 electrons E(X) : -75.950006407835 Eh E(C) : -2.947631921835 Eh E(XC) : -78.897638329669 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.9803e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2249e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2532e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4253e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8851e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8894e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 11 sec Finished LeanSCF after 11.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021614213 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684378216457 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.9 sec) XC gradient ... done ( 7.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000296641 0.000141867 -0.000037916 2 C : 0.000325044 -0.000233047 -0.000082797 3 N : 0.000137686 -0.000370367 -0.000060656 4 C : 0.000042809 0.000383022 0.000031915 5 C : -0.000366531 -0.000004174 0.000066326 6 C : -0.000544992 -0.000093546 0.000088356 7 N : -0.000347966 -0.000026770 0.000060263 8 C : -0.000057084 -0.000068719 0.000003783 9 N : -0.000319856 -0.000268523 0.000029838 10 H : -0.000079882 -0.000018935 0.000012153 11 O : 0.000338225 -0.000268655 -0.000089601 12 O : 0.000013741 0.000487556 0.000046029 13 H : -0.000121480 0.000117871 0.000034431 14 C : 0.000388947 0.000269514 -0.000042610 15 H : 0.000089039 0.000021273 -0.000013837 16 H : 0.000073290 0.000077119 -0.000035295 17 H : 0.000083644 0.000071207 0.000022046 18 H : 0.000048725 -0.000216693 -0.000032428 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 ... 0.0014587507 RMS gradient ... 0.0001985108 MAX gradient ... 0.0005449924 ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000022501 0.000009538 0.000107028 2 C : -0.000305208 0.000079160 0.000016647 3 N : -0.000055988 0.000066705 0.000121827 4 C : 0.000028416 -0.000233090 0.000158975 5 C : 0.000340567 0.000125362 0.000169378 6 C : -0.000040131 0.000027894 -0.000191320 7 N : -0.000308615 -0.000050311 -0.000011838 8 C : -0.000005090 -0.000481854 -0.000300151 9 N : -0.000055389 0.000103896 0.000231897 10 H : -0.000008465 0.000129923 0.000028307 11 O : 0.000140157 -0.000097769 -0.000071482 12 O : -0.000101022 0.000171889 -0.000183868 13 H : 0.000247746 0.000146560 0.000070328 14 C : 0.000041937 -0.000118007 -0.000012100 15 H : 0.000009750 -0.000035202 -0.000064158 16 H : -0.000017662 0.000067757 -0.000023331 17 H : -0.000041041 0.000054549 0.000042336 18 H : 0.000107538 0.000033001 -0.000088477 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000418181 0.0001856388 -0.0000696278 Norm of the Cartesian gradient ... 0.0010811620 RMS gradient ... 0.0001471275 MAX gradient ... 0.0004818541 ------- TIMINGS ------- Total SCF gradient time .... 9.937 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.317 sec ( 3.2%) RI-J Coulomb gradient .... 1.942 sec ( 19.5%) XC gradient .... 7.641 sec ( 76.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.684378216 Eh Current gradient norm .... 0.001081162 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 .... 0.999612354 Lowest eigenvalues of augmented Hessian: -0.000010149 0.006822450 0.008909282 0.016048052 0.017110169 Length of the computed step .... 0.027852154 The final length of the internal step .... 0.027852154 Converting the step to Cartesian space: Initial RMS(Int)= 0.0029196991 Transforming coordinates: Iter 0: RMS(Cart)= 0.0040991591 RMS(Int)= 1.3164316784 done Storing new coordinates .... done The predicted energy change is .... -0.000005078 Previously predicted energy change .... -0.000011865 Actually observed energy change .... -0.000014021 Ratio of predicted to observed change .... 1.181666015 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000140210 0.0000050000 NO RMS gradient 0.0000788083 0.0001000000 YES MAX gradient 0.0002832764 0.0003000000 YES RMS step 0.0029196991 0.0020000000 NO MAX step 0.0110782818 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.11 Max(Dihed) 0.63 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) 1.4186 -0.000045 0.0001 1.4187 2. B(N 2,C 1) 1.3954 -0.000114 0.0001 1.3956 3. B(C 3,N 0) 1.4250 -0.000059 0.0001 1.4252 4. B(C 4,C 3) 1.4416 -0.000118 0.0003 1.4419 5. B(C 5,C 4) 1.3919 -0.000026 -0.0001 1.3918 6. B(C 5,N 2) 1.3728 -0.000060 0.0000 1.3729 7. B(N 6,C 4) 1.3814 0.000036 0.0000 1.3814 8. B(C 7,N 6) 1.3664 0.000193 -0.0003 1.3661 9. B(N 8,C 7) 1.3346 -0.000132 0.0001 1.3347 10. B(N 8,C 5) 1.3617 0.000082 0.0001 1.3618 11. B(H 9,C 7) 1.0975 -0.000002 0.0000 1.0975 12. B(O 10,C 1) 1.2240 0.000180 -0.0002 1.2238 13. B(O 11,C 3) 1.2294 0.000155 -0.0002 1.2293 14. B(H 12,N 6) 1.0211 0.000040 -0.0001 1.0210 15. B(C 13,N 0) 1.4605 -0.000018 0.0001 1.4606 16. B(H 14,C 13) 1.1029 0.000041 -0.0001 1.1028 17. B(H 15,C 13) 1.1077 0.000064 -0.0002 1.1075 18. B(H 16,C 13) 1.1076 0.000059 -0.0002 1.1074 19. B(H 17,N 2) 1.0212 -0.000011 0.0000 1.0213 20. A(C 1,N 0,C 13) 117.09 0.000010 -0.00 117.09 21. A(C 3,N 0,C 13) 115.53 0.000048 -0.02 115.51 22. A(C 1,N 0,C 3) 127.38 -0.000058 0.03 127.41 23. A(N 2,C 1,O 10) 121.66 -0.000066 0.02 121.68 24. A(N 0,C 1,N 2) 115.19 0.000068 -0.04 115.14 25. A(N 0,C 1,O 10) 123.16 -0.000003 0.01 123.17 26. A(C 5,N 2,H 17) 121.32 0.000114 -0.05 121.28 27. A(C 1,N 2,H 17) 116.29 -0.000126 0.04 116.34 28. A(C 1,N 2,C 5) 122.38 0.000011 0.00 122.38 29. A(N 0,C 3,C 4) 111.23 -0.000029 0.00 111.24 30. A(C 4,C 3,O 11) 126.98 -0.000056 0.01 126.99 31. A(N 0,C 3,O 11) 121.79 0.000085 -0.01 121.78 32. A(C 3,C 4,N 6) 131.73 -0.000045 0.01 131.74 33. A(C 3,C 4,C 5) 123.79 0.000110 -0.03 123.76 34. A(C 5,C 4,N 6) 104.48 -0.000065 0.02 104.50 35. A(N 2,C 5,C 4) 120.03 -0.000101 0.02 120.05 36. A(C 4,C 5,N 8) 112.11 0.000056 -0.01 112.10 37. A(N 2,C 5,N 8) 127.87 0.000045 -0.01 127.86 38. A(C 7,N 6,H 12) 128.51 0.000250 -0.07 128.44 39. A(C 4,N 6,H 12) 124.80 -0.000283 0.11 124.91 40. A(C 4,N 6,C 7) 106.69 0.000033 -0.02 106.68 41. A(N 8,C 7,H 9) 125.01 0.000160 -0.08 124.93 42. A(N 6,C 7,H 9) 122.10 -0.000112 0.06 122.16 43. A(N 6,C 7,N 8) 112.89 -0.000047 0.02 112.91 44. A(C 5,N 8,C 7) 103.83 0.000023 -0.01 103.82 45. A(H 15,C 13,H 16) 107.56 -0.000017 0.02 107.58 46. A(H 14,C 13,H 16) 110.73 0.000060 -0.05 110.68 47. A(N 0,C 13,H 16) 110.04 -0.000039 0.04 110.08 48. A(H 14,C 13,H 15) 110.64 0.000001 0.01 110.64 49. A(N 0,C 13,H 15) 110.11 0.000003 -0.02 110.09 50. A(N 0,C 13,H 14) 107.78 -0.000009 -0.00 107.78 51. D(N 2,C 1,N 0,C 3) -0.45 0.000003 0.36 -0.09 52. D(N 2,C 1,N 0,C 13) -179.96 0.000050 -0.12 -180.08 53. D(O 10,C 1,N 0,C 13) 0.03 0.000017 -0.20 -0.17 54. D(O 10,C 1,N 0,C 3) 179.55 -0.000030 0.27 179.82 55. D(H 17,N 2,C 1,N 0) 179.62 -0.000039 -0.06 179.56 56. D(C 5,N 2,C 1,N 0) 0.32 0.000018 -0.27 0.05 57. D(C 5,N 2,C 1,O 10) -179.68 0.000051 -0.18 -179.86 58. D(H 17,N 2,C 1,O 10) -0.37 -0.000006 0.02 -0.35 59. D(O 11,C 3,N 0,C 13) 0.18 0.000076 -0.17 0.01 60. D(O 11,C 3,N 0,C 1) -179.35 0.000122 -0.63 -179.98 61. D(C 4,C 3,N 0,C 1) 0.52 -0.000010 -0.31 0.22 62. D(C 4,C 3,N 0,C 13) -179.95 -0.000056 0.16 -179.79 63. D(N 6,C 4,C 3,N 0) -179.71 0.000069 -0.24 -179.96 64. D(C 5,C 4,C 3,O 11) 179.36 -0.000145 0.55 179.90 65. D(C 5,C 4,C 3,N 0) -0.51 -0.000005 0.19 -0.31 66. D(N 6,C 4,C 3,O 11) 0.15 -0.000071 0.11 0.26 67. D(N 8,C 5,C 4,N 6) -0.13 -0.000040 0.15 0.02 68. D(N 2,C 5,C 4,N 6) 179.84 -0.000033 0.18 180.02 69. D(N 2,C 5,C 4,C 3) 0.45 0.000024 -0.16 0.29 70. D(N 8,C 5,N 2,H 17) 0.36 0.000038 0.02 0.37 71. D(N 8,C 5,N 2,C 1) 179.62 -0.000023 0.22 179.84 72. D(N 8,C 5,C 4,C 3) -179.52 0.000017 -0.19 -179.71 73. D(C 4,C 5,N 2,H 17) -179.61 0.000030 -0.01 -179.62 74. D(C 4,C 5,N 2,C 1) -0.34 -0.000031 0.19 -0.15 75. D(H 12,N 6,C 4,C 5) 179.83 -0.000012 0.06 179.89 76. D(H 12,N 6,C 4,C 3) -0.85 -0.000075 0.44 -0.41 77. D(C 7,N 6,C 4,C 5) 0.08 -0.000016 0.01 0.08 78. D(C 7,N 6,C 4,C 3) 179.40 -0.000079 0.38 179.78 79. D(H 9,C 7,N 6,C 4) 179.86 -0.000011 0.10 179.96 80. D(N 8,C 7,N 6,H 12) -179.74 0.000068 -0.27 -180.01 81. D(N 8,C 7,N 6,C 4) -0.00 0.000070 -0.17 -0.17 82. D(H 9,C 7,N 6,H 12) 0.12 -0.000013 -0.00 0.12 83. D(C 5,N 8,C 7,H 9) -179.93 -0.000008 -0.01 -179.95 84. D(C 5,N 8,C 7,N 6) -0.07 -0.000091 0.25 0.18 85. D(C 7,N 8,C 5,C 4) 0.12 0.000080 -0.25 -0.13 86. D(C 7,N 8,C 5,N 2) -179.84 0.000072 -0.28 -180.12 87. D(H 16,C 13,N 0,C 1) -121.25 -0.000037 0.07 -121.17 88. D(H 15,C 13,N 0,C 3) -59.21 0.000048 -0.40 -59.61 89. D(H 15,C 13,N 0,C 1) 120.36 0.000007 0.03 120.39 90. D(H 14,C 13,N 0,C 3) -179.98 0.000050 -0.39 -180.37 91. D(H 14,C 13,N 0,C 1) -0.41 0.000009 0.03 -0.37 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.002 %) Internal coordinates : 0.000 s ( 1.124 %) B/P matrices and projection : 0.001 s (31.764 %) Hessian update/contruction : 0.000 s (12.785 %) Making the step : 0.001 s (26.693 %) Converting the step to Cartesian: 0.000 s ( 3.523 %) Storing new data : 0.000 s ( 1.549 %) Checking convergence : 0.000 s ( 1.822 %) Final printing : 0.001 s (19.739 %) Total time : 0.003 s Time for energy+gradient : 22.820 s Time for complete geometry iter : 22.855 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.529789 0.643550 -0.265423 C 1.699860 -0.754171 -0.439412 N 0.536887 -1.514203 -0.307038 C 0.319782 1.339235 0.022710 C -0.792529 0.428527 0.133504 C -0.683272 -0.949326 -0.029579 N -2.132062 0.640609 0.396171 C -2.733881 -0.585659 0.378502 N -1.881312 -1.579314 0.119396 H -3.808954 -0.711332 0.559776 O 2.780572 -1.271176 -0.689416 O 0.290910 2.561239 0.153081 H -2.556136 1.553187 0.568716 C 2.720786 1.479365 -0.393111 H 3.575840 0.816756 -0.607362 H 2.583318 2.215557 -1.209034 H 2.889995 2.045647 0.543382 H 0.637414 -2.522326 -0.435816 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.890883 1.216133 -0.501577 1 C 6.0000 0 12.011 3.212270 -1.425177 -0.830369 2 N 7.0000 0 14.007 1.014569 -2.861430 -0.580217 3 C 6.0000 0 12.011 0.604300 2.530788 0.042916 4 C 6.0000 0 12.011 -1.497663 0.809800 0.252286 5 C 6.0000 0 12.011 -1.291196 -1.793967 -0.055896 6 N 7.0000 0 14.007 -4.029013 1.210575 0.748654 7 C 6.0000 0 12.011 -5.166287 -1.106735 0.715266 8 N 7.0000 0 14.007 -3.555164 -2.984471 0.225627 9 H 1.0000 0 1.008 -7.197879 -1.344223 1.057823 10 O 8.0000 0 15.999 5.254520 -2.402175 -1.302808 11 O 8.0000 0 15.999 0.549740 4.840041 0.289282 12 H 1.0000 0 1.008 -4.830396 2.935099 1.074717 13 C 6.0000 0 12.011 5.141540 2.795594 -0.742872 14 H 1.0000 0 1.008 6.757359 1.543445 -1.147747 15 H 1.0000 0 1.008 4.881764 4.186797 -2.284743 16 H 1.0000 0 1.008 5.461300 3.865713 1.026843 17 H 1.0000 0 1.008 1.204539 -4.766505 -0.823573 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418739218443 0.00000000 0.00000000 N 2 1 0 1.395592835683 115.15068845 0.00000000 C 1 2 3 1.425172430433 127.40751476 359.90436951 C 4 1 2 1.441839210924 111.23502827 0.21367231 C 3 2 1 1.372900302329 122.39172445 0.05002280 N 5 4 1 1.381419669325 131.73621151 180.04587600 C 7 5 4 1.366100603778 106.67313915 179.77781108 N 8 7 5 1.334676091606 112.91644130 359.82791334 H 8 7 5 1.097467394354 122.15440213 179.94918544 O 2 1 3 1.223819770320 123.16847936 179.91079775 O 4 1 2 1.229277880407 121.77840052 180.01543133 H 7 5 4 1.020985030462 124.89819241 359.60417375 C 1 2 3 1.460603493626 117.08381109 179.91430129 H 14 1 2 1.102756598954 107.78228876 359.62288273 H 14 1 2 1.107522973128 110.09471108 120.38893703 H 14 1 2 1.107396368719 110.07729953 238.82463266 H 3 2 1 1.021273733049 116.33343153 179.55328404 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.681028578312 0.00000000 0.00000000 N 2 1 0 2.637288253903 115.15068845 0.00000000 C 1 2 3 2.693185587133 127.40751476 359.90436951 C 4 1 2 2.724681237796 111.23502827 0.21367231 C 3 2 1 2.594405580580 122.39172445 0.05002280 N 5 4 1 2.610504851036 131.73621151 180.04587600 C 7 5 4 2.581556012524 106.67313915 179.77781108 N 8 7 5 2.522172290627 112.91644130 359.82791334 H 8 7 5 2.073912816237 122.15440213 179.94918544 O 2 1 3 2.312684203184 123.16847936 179.91079775 O 4 1 2 2.322998536457 121.77840052 180.01543133 H 7 5 4 1.929382094407 124.89819241 359.60417375 C 1 2 3 2.760140593202 117.08381109 179.91430129 H 14 1 2 2.083907964398 107.78228876 359.62288273 H 14 1 2 2.092915106239 110.09471108 120.38893703 H 14 1 2 2.092675858579 110.07729953 238.82463266 H 3 2 1 1.929927663230 116.33343153 179.55328404 ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3648 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9598 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1298 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.913671665670 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.911e-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 ... 0.001 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 ... 91552 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -600.6626997226920821 0.00e+00 1.12e-04 3.01e-03 3.05e-04 1.5 *** Restarting incremental Fock matrix formation *** 2 -600.6627631212708138 -6.34e-05 4.50e-05 1.15e-03 2.79e-04 1.4 3 -600.6627676959436712 -4.57e-06 2.65e-05 7.16e-04 1.18e-04 1.1 4 -600.6627656070116927 2.09e-06 2.10e-05 4.97e-04 2.97e-04 1.0 5 -600.6627681320836700 -2.53e-06 8.28e-06 2.18e-04 2.73e-05 1.0 6 -600.6627679828394548 1.49e-07 5.57e-06 1.75e-04 7.28e-05 1.2 7 -600.6627681662904479 -1.83e-07 2.78e-06 8.93e-05 7.52e-06 1.3 8 -600.6627681571632138 9.13e-09 1.49e-06 3.90e-05 1.73e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -600.66276817043661 Eh -16344.86488 eV Components: Nuclear Repulsion : 698.91367166567045 Eh 19018.40788 eV Electronic Energy : -1299.57643983610706 Eh -35363.27276 eV One Electron Energy: -2204.17954882231743 Eh -59978.77479 eV Two Electron Energy: 904.60310898621049 Eh 24615.50202 eV Virial components: Potential Energy : -1195.80795471642659 Eh -32539.58873 eV Kinetic Energy : 595.14518654598999 Eh 16194.72385 eV Virial Ratio : 2.00927098420550 DFT components: N(Alpha) : 42.999996035921 electrons N(Beta) : 42.999996035921 electrons N(Total) : 85.999992071842 electrons E(X) : -75.950151968752 Eh E(C) : -2.947632327975 Eh E(XC) : -78.897784296727 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.1272e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9014e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4885e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2273e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7317e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9916e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 11 sec Finished LeanSCF after 11.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.021613151 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684381321363 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) XC gradient ... done ( 8.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 N : 0.000296433 0.000141897 -0.000038891 2 C : 0.000325189 -0.000233123 -0.000082610 3 N : 0.000137568 -0.000370254 -0.000061715 4 C : 0.000042745 0.000383094 0.000031245 5 C : -0.000367852 -0.000004805 0.000066104 6 C : -0.000545450 -0.000093692 0.000088963 7 N : -0.000348035 -0.000026481 0.000060144 8 C : -0.000055395 -0.000068183 0.000003218 9 N : -0.000319777 -0.000268369 0.000029737 10 H : -0.000079728 -0.000018972 0.000012445 11 O : 0.000338346 -0.000268730 -0.000088803 12 O : 0.000014099 0.000487445 0.000047072 13 H : -0.000121675 0.000117810 0.000034402 14 C : 0.000388962 0.000269452 -0.000042187 15 H : 0.000089101 0.000021226 -0.000013664 16 H : 0.000073489 0.000077070 -0.000035411 17 H : 0.000083382 0.000071323 0.000022098 18 H : 0.000048598 -0.000216709 -0.000032148 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 ... 0.0014591597 RMS gradient ... 0.0001985665 MAX gradient ... 0.0005454504 ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000066316 -0.000026881 -0.000037493 2 C : 0.000077533 -0.000077351 0.000231554 3 N : -0.000044876 0.000089997 0.000143513 4 C : -0.000012266 0.000110216 -0.000492253 5 C : 0.000044241 -0.000164658 0.000231232 6 C : 0.000058430 0.000051275 0.000111722 7 N : -0.000342292 0.000082234 -0.000146214 8 C : 0.000254479 -0.000100273 0.000324690 9 N : -0.000189310 0.000059799 -0.000357997 10 H : -0.000000991 0.000013463 0.000011950 11 O : 0.000012834 -0.000005715 -0.000091418 12 O : -0.000006971 -0.000046302 0.000168407 13 H : 0.000137592 0.000008780 -0.000025971 14 C : 0.000055898 0.000031782 0.000021473 15 H : -0.000021600 0.000015012 0.000037562 16 H : -0.000052980 -0.000023097 0.000038829 17 H : 0.000051884 -0.000013458 -0.000054235 18 H : 0.000044711 -0.000004822 -0.000115352 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000410484 0.0001865011 -0.0000711384 Norm of the Cartesian gradient ... 0.0010214921 RMS gradient ... 0.0001390075 MAX gradient ... 0.0004922532 ------- TIMINGS ------- Total SCF gradient time .... 11.078 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.349 sec ( 3.1%) RI-J Coulomb gradient .... 2.174 sec ( 19.6%) XC gradient .... 8.520 sec ( 76.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 18 Number of internal coordinates .... 91 Current Energy .... -600.684381321 Eh Current gradient norm .... 0.001021492 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 .... 0.999931734 Lowest eigenvalues of augmented Hessian: -0.000004155 0.006153230 0.008261815 0.015935089 0.016080260 Length of the computed step .... 0.011685330 The final length of the internal step .... 0.011685330 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012249554 Transforming coordinates: Iter 0: RMS(Cart)= 0.0010647558 RMS(Int)= 0.6584906170 done Storing new coordinates .... done The predicted energy change is .... -0.000002078 Previously predicted energy change .... -0.000005078 Actually observed energy change .... -0.000003105 Ratio of predicted to observed change .... 0.611387799 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000031049 0.0000050000 YES RMS gradient 0.0000570563 0.0001000000 YES MAX gradient 0.0001699400 0.0003000000 YES RMS step 0.0012249554 0.0020000000 YES MAX step 0.0039290420 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.23 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) 1.4187 0.000002 0.0000 1.4188 2. B(N 2,C 1) 1.3956 -0.000005 0.0000 1.3956 3. B(C 3,N 0) 1.4252 -0.000002 -0.0000 1.4252 4. B(C 4,C 3) 1.4418 0.000035 0.0000 1.4418 5. B(C 5,C 4) 1.3918 -0.000080 0.0001 1.3918 6. B(C 5,N 2) 1.3729 0.000023 0.0000 1.3729 7. B(N 6,C 4) 1.3814 0.000050 -0.0001 1.3813 8. B(C 7,N 6) 1.3661 -0.000028 -0.0001 1.3660 9. B(N 8,C 7) 1.3347 -0.000057 0.0001 1.3348 10. B(N 8,C 5) 1.3618 0.000053 -0.0001 1.3617 11. B(H 9,C 7) 1.0975 0.000001 -0.0000 1.0975 12. B(O 10,C 1) 1.2238 0.000033 -0.0000 1.2238 13. B(O 11,C 3) 1.2293 -0.000028 -0.0000 1.2293 14. B(H 12,N 6) 1.0210 -0.000054 0.0000 1.0210 15. B(C 13,N 0) 1.4606 0.000030 -0.0000 1.4606 16. B(H 14,C 13) 1.1028 -0.000034 0.0000 1.1028 17. B(H 15,C 13) 1.1075 -0.000038 0.0000 1.1076 18. B(H 16,C 13) 1.1074 -0.000043 0.0000 1.1074 19. B(H 17,N 2) 1.0213 0.000024 -0.0000 1.0213 20. A(C 1,N 0,C 13) 117.08 -0.000002 0.00 117.08 21. A(C 3,N 0,C 13) 115.51 -0.000003 0.00 115.51 22. A(C 1,N 0,C 3) 127.41 0.000004 -0.00 127.41 23. A(N 2,C 1,O 10) 121.68 0.000022 0.00 121.68 24. A(N 0,C 1,N 2) 115.15 -0.000044 0.00 115.15 25. A(N 0,C 1,O 10) 123.17 0.000022 -0.00 123.17 26. A(C 5,N 2,H 17) 121.27 0.000035 -0.02 121.26 27. A(C 1,N 2,H 17) 116.33 -0.000087 0.02 116.35 28. A(C 1,N 2,C 5) 122.39 0.000051 -0.00 122.39 29. A(N 0,C 3,C 4) 111.24 0.000009 -0.00 111.23 30. A(C 4,C 3,O 11) 126.99 -0.000050 0.01 126.99 31. A(N 0,C 3,O 11) 121.78 0.000040 -0.00 121.77 32. A(C 3,C 4,N 6) 131.74 -0.000052 0.01 131.74 33. A(C 3,C 4,C 5) 123.76 0.000001 -0.00 123.76 34. A(C 5,C 4,N 6) 104.50 0.000051 -0.00 104.50 35. A(N 2,C 5,C 4) 120.05 -0.000021 0.01 120.06 36. A(C 4,C 5,N 8) 112.09 -0.000029 0.00 112.09 37. A(N 2,C 5,N 8) 127.85 0.000050 -0.01 127.85 38. A(C 7,N 6,H 12) 128.43 0.000159 -0.02 128.40 39. A(C 4,N 6,H 12) 124.90 -0.000090 0.03 124.93 40. A(C 4,N 6,C 7) 106.67 -0.000069 0.01 106.68 41. A(N 8,C 7,H 9) 124.93 -0.000015 -0.02 124.91 42. A(N 6,C 7,H 9) 122.15 -0.000043 0.02 122.17 43. A(N 6,C 7,N 8) 112.92 0.000058 -0.00 112.91 44. A(C 5,N 8,C 7) 103.82 -0.000012 -0.00 103.82 45. A(H 15,C 13,H 16) 107.58 -0.000007 0.01 107.59 46. A(H 14,C 13,H 16) 110.68 -0.000046 -0.00 110.67 47. A(N 0,C 13,H 16) 110.08 0.000094 -0.01 110.07 48. A(H 14,C 13,H 15) 110.64 0.000047 -0.01 110.63 49. A(N 0,C 13,H 15) 110.09 -0.000084 0.01 110.10 50. A(N 0,C 13,H 14) 107.78 -0.000003 0.00 107.78 51. D(N 2,C 1,N 0,C 3) -0.10 0.000023 0.04 -0.05 52. D(N 2,C 1,N 0,C 13) 179.91 0.000025 -0.04 179.87 53. D(O 10,C 1,N 0,C 13) -0.17 -0.000065 0.06 -0.11 54. D(O 10,C 1,N 0,C 3) 179.82 -0.000068 0.15 179.96 55. D(H 17,N 2,C 1,N 0) 179.55 -0.000092 0.16 179.71 56. D(C 5,N 2,C 1,N 0) 0.05 -0.000061 0.05 0.10 57. D(C 5,N 2,C 1,O 10) -179.86 0.000028 -0.06 -179.92 58. D(H 17,N 2,C 1,O 10) -0.36 -0.000003 0.06 -0.30 59. D(O 11,C 3,N 0,C 13) 0.01 -0.000087 0.12 0.13 60. D(O 11,C 3,N 0,C 1) -179.98 -0.000085 0.04 -179.94 61. D(C 4,C 3,N 0,C 1) 0.21 0.000048 -0.16 0.05 62. D(C 4,C 3,N 0,C 13) -179.80 0.000045 -0.08 -179.88 63. D(N 6,C 4,C 3,N 0) -179.95 -0.000047 0.04 -179.92 64. D(C 5,C 4,C 3,O 11) 179.90 0.000052 -0.01 179.89 65. D(C 5,C 4,C 3,N 0) -0.31 -0.000089 0.21 -0.10 66. D(N 6,C 4,C 3,O 11) 0.26 0.000093 -0.18 0.08 67. D(N 8,C 5,C 4,N 6) 0.03 0.000058 -0.06 -0.03 68. D(N 2,C 5,C 4,N 6) -179.98 0.000027 -0.01 -179.98 69. D(N 2,C 5,C 4,C 3) 0.30 0.000059 -0.14 0.16 70. D(N 8,C 5,N 2,H 17) 0.37 0.000020 -0.05 0.32 71. D(N 8,C 5,N 2,C 1) 179.85 -0.000013 0.06 179.91 72. D(N 8,C 5,C 4,C 3) -179.70 0.000090 -0.19 -179.89 73. D(C 4,C 5,N 2,H 17) -179.63 0.000056 -0.11 -179.74 74. D(C 4,C 5,N 2,C 1) -0.15 0.000024 0.00 -0.15 75. D(H 12,N 6,C 4,C 5) 179.91 -0.000003 0.08 179.98 76. D(H 12,N 6,C 4,C 3) -0.40 -0.000038 0.23 -0.17 77. D(C 7,N 6,C 4,C 5) 0.08 0.000046 -0.04 0.04 78. D(C 7,N 6,C 4,C 3) 179.78 0.000010 0.11 179.89 79. D(H 9,C 7,N 6,C 4) 179.95 -0.000012 0.02 179.97 80. D(N 8,C 7,N 6,H 12) -179.99 -0.000089 -0.02 -180.01 81. D(N 8,C 7,N 6,C 4) -0.17 -0.000140 0.13 -0.05 82. D(H 9,C 7,N 6,H 12) 0.13 0.000040 -0.13 0.00 83. D(C 5,N 8,C 7,H 9) -179.94 0.000037 -0.05 -180.00 84. D(C 5,N 8,C 7,N 6) 0.18 0.000170 -0.16 0.02 85. D(C 7,N 8,C 5,C 4) -0.13 -0.000138 0.13 0.01 86. D(C 7,N 8,C 5,N 2) 179.88 -0.000104 0.08 179.96 87. D(H 16,C 13,N 0,C 1) -121.18 0.000004 -0.01 -121.18 88. D(H 15,C 13,N 0,C 3) -59.60 0.000009 -0.09 -59.70 89. D(H 15,C 13,N 0,C 1) 120.39 0.000007 -0.02 120.37 90. D(H 14,C 13,N 0,C 3) 179.63 0.000004 -0.09 179.54 91. D(H 14,C 13,N 0,C 1) -0.38 0.000002 -0.01 -0.39 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.949 %) Internal coordinates : 0.000 s ( 1.132 %) B/P matrices and projection : 0.001 s (29.651 %) Hessian update/contruction : 0.000 s (11.047 %) Making the step : 0.001 s (28.856 %) Converting the step to Cartesian: 0.000 s ( 3.550 %) Storing new data : 0.000 s ( 2.081 %) Checking convergence : 0.000 s ( 1.989 %) Final printing : 0.001 s (20.685 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.529724 0.643632 -0.265852 C 1.699643 -0.754039 -0.440578 N 0.536794 -1.514182 -0.307519 C 0.320140 1.339146 0.024482 C -0.792607 0.428692 0.133124 C -0.683245 -0.949243 -0.029665 N -2.132031 0.640651 0.396089 C -2.733905 -0.585532 0.378040 N -1.880869 -1.579441 0.121067 H -3.808961 -0.711549 0.559150 O 2.780461 -1.271040 -0.689946 O 0.291372 2.561178 0.154529 H -2.556850 1.553173 0.567286 C 2.720749 1.479385 -0.393351 H 3.575774 0.816768 -0.607859 H 2.583466 2.215869 -1.209081 H 2.890024 2.045227 0.543429 H 0.637331 -2.522532 -0.434301 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387 1 C 6.0000 0 12.011 3.211860 -1.424926 -0.832571 2 N 7.0000 0 14.007 1.014394 -2.861388 -0.581126 3 C 6.0000 0 12.011 0.604978 2.530619 0.046265 4 C 6.0000 0 12.011 -1.497809 0.810110 0.251569 5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056058 6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500 7 C 6.0000 0 12.011 -5.166331 -1.106495 0.714393 8 N 7.0000 0 14.007 -3.554328 -2.984710 0.228784 9 H 1.0000 0 1.008 -7.197893 -1.344632 1.056641 10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809 11 O 8.0000 0 15.999 0.550613 4.839925 0.292018 12 H 1.0000 0 1.008 -4.831747 2.935072 1.072015 13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326 14 H 1.0000 0 1.008 6.757233 1.543469 -1.148686 15 H 1.0000 0 1.008 4.882043 4.187385 -2.284832 16 H 1.0000 0 1.008 5.461354 3.864919 1.026931 17 H 1.0000 0 1.008 1.204382 -4.766895 -0.820709 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418761405330 0.00000000 0.00000000 N 2 1 0 1.395614424354 115.15293888 0.00000000 C 1 2 3 1.425175410698 127.40911887 359.94870060 C 4 1 2 1.441851410592 111.23499371 0.05355897 C 3 2 1 1.372900171552 122.38557674 0.09561022 N 5 4 1 1.381352641556 131.74191773 180.08066528 C 7 5 4 1.366053718299 106.67677552 179.88628517 N 8 7 5 1.334750421138 112.91455350 359.95607282 H 8 7 5 1.097463657714 122.17350352 179.96532999 O 2 1 3 1.223782099359 123.16496990 180.01264160 O 4 1 2 1.229269001357 121.77342111 180.05714747 H 7 5 4 1.021017530503 124.92493991 359.84199704 C 1 2 3 1.460575420124 117.08345800 179.87504861 H 14 1 2 1.102787774376 107.78271163 359.60912174 H 14 1 2 1.107551806773 110.10341613 120.37115953 H 14 1 2 1.107424179858 110.07040331 238.81827867 H 3 2 1 1.021250306727 116.35447878 179.70994843 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.681070505451 0.00000000 0.00000000 N 2 1 0 2.637329050579 115.15293888 0.00000000 C 1 2 3 2.693191219018 127.40911887 359.94870060 C 4 1 2 2.724704291827 111.23499371 0.05355897 C 3 2 1 2.594405333446 122.38557674 0.09561022 N 5 4 1 2.610378186909 131.74191773 180.08066528 C 7 5 4 2.581467411810 106.67677552 179.88628517 N 8 7 5 2.522312753086 112.91455350 359.95607282 H 8 7 5 2.073905755011 122.17350352 179.96532999 O 2 1 3 2.312613015384 123.16496990 180.01264160 O 4 1 2 2.322981757483 121.77342111 180.05714747 H 7 5 4 1.929443510584 124.92493991 359.84199704 C 1 2 3 2.760087541971 117.08345800 179.87504861 H 14 1 2 2.083966877407 107.78271163 359.60912174 H 14 1 2 2.092969593930 110.10341613 120.37115953 H 14 1 2 2.092728414014 110.07040331 238.81827867 H 3 2 1 1.929883393898 116.35447878 179.70994843 --------------------- 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 12H basis set group => 3 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 --------------------------------- 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 12H basis set group => 3 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 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 198 Number of shells ... 90 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 654 # of shells in Aux-J ... 210 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 4095 Shell pairs after pre-screening ... 3648 Total number of primitive shell pairs ... 15399 Primitive shell pairs kept ... 9598 la=0 lb=0: 1037 shell pairs la=1 lb=0: 1298 shell pairs la=1 lb=1: 430 shell pairs la=2 lb=0: 487 shell pairs la=2 lb=1: 326 shell pairs la=2 lb=2: 70 shell pairs Checking whether 4 symmetric matrices of dimension 198 fit in memory :Max Core in MB = 4096.00 MB in use = 8.39 MB left = 4087.61 MB needed = 0.60 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915924310810 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.910e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 91552 Total number of batches ... 1440 Average number of points per batch ... 63 Average number of grid points per atom ... 5086 Grids setup in 1.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 654 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 198 Nuclear Repulsion ENuc .... 698.9159243108 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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 14.0 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -600.6627651771127603 0.00e+00 7.95e-05 2.13e-03 7.46e-05 1.7 *** Restarting incremental Fock matrix formation *** 2 -600.6627701471350065 -4.97e-06 2.33e-05 6.39e-04 6.25e-05 1.6 3 -600.6627705014202547 -3.54e-07 4.05e-06 1.25e-04 2.35e-05 1.2 4 -600.6627704631985125 3.82e-08 3.13e-06 8.42e-05 5.89e-05 1.2 5 -600.6627705117052756 -4.85e-08 1.76e-06 4.55e-05 8.00e-06 1.1 6 -600.6627705030566631 8.65e-09 1.24e-06 3.42e-05 1.86e-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 : -600.66277051513498 Eh -16344.86494 eV Components: Nuclear Repulsion : 698.91592431080971 Eh 19018.46918 eV Electronic Energy : -1299.57869482594469 Eh -35363.33412 eV One Electron Energy: -2204.18421169793828 Eh -59978.90167 eV Two Electron Energy: 904.60551687199347 Eh 24615.56755 eV Virial components: Potential Energy : -1195.80796196121628 Eh -32539.58893 eV Kinetic Energy : 595.14519144608141 Eh 16194.72398 eV Virial Ratio : 2.00927097983544 DFT components: N(Alpha) : 42.999995761516 electrons N(Beta) : 42.999995761516 electrons N(Total) : 85.999991523032 electrons E(X) : -75.950162136852 Eh E(C) : -2.947635831920 Eh E(XC) : -78.897797968771 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.6486e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4151e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2412e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.6016e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8612e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5825e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.737708 -509.8789 1 2.0000 -18.734656 -509.7959 2 2.0000 -14.082880 -383.2146 3 2.0000 -14.058977 -382.5642 4 2.0000 -14.053994 -382.4286 5 2.0000 -14.005006 -381.0956 6 2.0000 -10.032560 -272.9998 7 2.0000 -10.007717 -272.3238 8 2.0000 -9.981274 -271.6043 9 2.0000 -9.978716 -271.5347 10 2.0000 -9.944604 -270.6064 11 2.0000 -9.928652 -270.1723 12 2.0000 -0.974636 -26.5212 13 2.0000 -0.954170 -25.9643 14 2.0000 -0.940154 -25.5829 15 2.0000 -0.877704 -23.8836 16 2.0000 -0.844427 -22.9780 17 2.0000 -0.811977 -22.0950 18 2.0000 -0.708384 -19.2761 19 2.0000 -0.653967 -17.7953 20 2.0000 -0.603686 -16.4271 21 2.0000 -0.591715 -16.1014 22 2.0000 -0.581023 -15.8104 23 2.0000 -0.550381 -14.9766 24 2.0000 -0.516413 -14.0523 25 2.0000 -0.473156 -12.8752 26 2.0000 -0.447263 -12.1707 27 2.0000 -0.439393 -11.9565 28 2.0000 -0.416195 -11.3252 29 2.0000 -0.411164 -11.1883 30 2.0000 -0.406783 -11.0691 31 2.0000 -0.377413 -10.2699 32 2.0000 -0.377014 -10.2591 33 2.0000 -0.370653 -10.0860 34 2.0000 -0.344343 -9.3701 35 2.0000 -0.344165 -9.3652 36 2.0000 -0.309705 -8.4275 37 2.0000 -0.263184 -7.1616 38 2.0000 -0.262496 -7.1429 39 2.0000 -0.243871 -6.6361 40 2.0000 -0.235827 -6.4172 41 2.0000 -0.217799 -5.9266 42 2.0000 -0.204165 -5.5556 43 0.0000 -0.069165 -1.8821 44 0.0000 -0.017645 -0.4801 45 0.0000 -0.008559 -0.2329 46 0.0000 0.017998 0.4898 47 0.0000 0.040885 1.1125 48 0.0000 0.059072 1.6074 49 0.0000 0.067053 1.8246 50 0.0000 0.085294 2.3210 51 0.0000 0.107081 2.9138 52 0.0000 0.112470 3.0605 53 0.0000 0.125604 3.4179 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.338178 1 C : 0.182446 2 N : -0.075634 3 C : 0.174875 4 C : -0.097771 5 C : 0.032391 6 N : -0.044727 7 C : 0.117500 8 N : -0.134188 9 H : 0.036007 10 O : -0.206259 11 O : -0.193805 12 H : 0.141863 13 C : 0.100638 14 H : 0.063145 15 H : 0.047239 16 H : 0.047285 17 H : 0.147174 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.484503 s : 3.484503 pz : 1.557167 p : 3.830174 px : 1.172279 py : 1.100728 dz2 : 0.002440 d : 0.023501 dxz : 0.003576 dyz : 0.003806 dx2y2 : 0.007707 dxy : 0.005972 1 C s : 2.983742 s : 2.983742 pz : 0.919995 p : 2.707606 px : 0.866098 py : 0.921513 dz2 : 0.009039 d : 0.126207 dxz : 0.023786 dyz : 0.016230 dx2y2 : 0.040680 dxy : 0.036471 2 N s : 3.352977 s : 3.352977 pz : 1.579832 p : 3.703889 px : 1.061924 py : 1.062133 dz2 : 0.002271 d : 0.018769 dxz : 0.004402 dyz : 0.001388 dx2y2 : 0.005531 dxy : 0.005176 3 C s : 2.982134 s : 2.982134 pz : 0.901268 p : 2.733936 px : 0.944088 py : 0.888580 dz2 : 0.006814 d : 0.109055 dxz : 0.009059 dyz : 0.024850 dx2y2 : 0.021321 dxy : 0.047011 4 C s : 3.110426 s : 3.110426 pz : 1.146057 p : 2.937726 px : 0.859851 py : 0.931818 dz2 : 0.005214 d : 0.049619 dxz : 0.010322 dyz : 0.005923 dx2y2 : 0.016262 dxy : 0.011898 5 C s : 3.021937 s : 3.021937 pz : 1.015426 p : 2.868528 px : 0.838810 py : 1.014293 dz2 : 0.006367 d : 0.077143 dxz : 0.016783 dyz : 0.009717 dx2y2 : 0.024014 dxy : 0.020262 6 N s : 3.364993 s : 3.364993 pz : 1.500383 p : 3.656151 px : 1.126834 py : 1.028934 dz2 : 0.002259 d : 0.023583 dxz : 0.005493 dyz : 0.002875 dx2y2 : 0.006502 dxy : 0.006454 7 C s : 3.109848 s : 3.109848 pz : 1.007411 p : 2.705130 px : 0.876802 py : 0.820916 dz2 : 0.005130 d : 0.067523 dxz : 0.005923 dyz : 0.014059 dx2y2 : 0.024575 dxy : 0.017836 8 N s : 3.534392 s : 3.534392 pz : 1.192777 p : 3.570631 px : 0.981879 py : 1.395975 dz2 : 0.003460 d : 0.029164 dxz : 0.003888 dyz : 0.005737 dx2y2 : 0.005652 dxy : 0.010429 9 H s : 0.942162 s : 0.942162 pz : 0.005398 p : 0.021831 px : 0.014467 py : 0.001966 10 O s : 3.740875 s : 3.740875 pz : 1.449958 p : 4.448049 px : 1.368310 py : 1.629780 dz2 : 0.002163 d : 0.017336 dxz : 0.004492 dyz : 0.001191 dx2y2 : 0.004443 dxy : 0.005047 11 O s : 3.721199 s : 3.721199 pz : 1.423779 p : 4.455688 px : 1.717708 py : 1.314201 dz2 : 0.001969 d : 0.016918 dxz : 0.000071 dyz : 0.005242 dx2y2 : 0.005796 dxy : 0.003839 12 H s : 0.815047 s : 0.815047 pz : 0.011150 p : 0.043090 px : 0.009527 py : 0.022413 13 C s : 3.000256 s : 3.000256 pz : 1.043755 p : 2.864675 px : 0.880545 py : 0.940374 dz2 : 0.005614 d : 0.034431 dxz : 0.004506 dyz : 0.008675 dx2y2 : 0.004609 dxy : 0.011028 14 H s : 0.912904 s : 0.912904 pz : 0.005466 p : 0.023951 px : 0.009139 py : 0.009345 15 H s : 0.930314 s : 0.930314 pz : 0.010072 p : 0.022446 px : 0.003715 py : 0.008659 16 H s : 0.930263 s : 0.930263 pz : 0.011368 p : 0.022452 px : 0.004021 py : 0.007063 17 H s : 0.810105 s : 0.810105 pz : 0.011116 p : 0.042721 px : 0.006358 py : 0.025246 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : -0.036282 1 C : 0.065560 2 N : 0.037524 3 C : 0.037489 4 C : -0.102719 5 C : 0.001402 6 N : 0.104522 7 C : 0.034214 8 N : -0.124722 9 H : 0.029567 10 O : -0.196160 11 O : -0.190350 12 H : 0.105637 13 C : 0.019216 14 H : 0.037579 15 H : 0.035583 16 H : 0.035581 17 H : 0.106359 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 3.109857 s : 3.109857 pz : 1.503270 p : 3.867312 px : 1.193590 py : 1.170452 dz2 : 0.005612 d : 0.059114 dxz : 0.006726 dyz : 0.007201 dx2y2 : 0.021136 dxy : 0.018439 1 C s : 2.812650 s : 2.812650 pz : 0.919163 p : 2.833717 px : 0.973492 py : 0.941063 dz2 : 0.019411 d : 0.288073 dxz : 0.047351 dyz : 0.033585 dx2y2 : 0.098179 dxy : 0.089548 2 N s : 3.049261 s : 3.049261 pz : 1.527204 p : 3.859908 px : 1.167342 py : 1.165363 dz2 : 0.005001 d : 0.053307 dxz : 0.009100 dyz : 0.002871 dx2y2 : 0.018936 dxy : 0.017399 3 C s : 2.832848 s : 2.832848 pz : 0.899960 p : 2.870458 px : 0.962070 py : 1.008428 dz2 : 0.016100 d : 0.259205 dxz : 0.019268 dyz : 0.049202 dx2y2 : 0.056211 dxy : 0.118424 4 C s : 2.845615 s : 2.845615 pz : 1.123607 p : 3.125911 px : 0.953196 py : 1.049107 dz2 : 0.012487 d : 0.131193 dxz : 0.021830 dyz : 0.012697 dx2y2 : 0.050881 dxy : 0.033298 5 C s : 2.822174 s : 2.822174 pz : 1.003817 p : 2.993294 px : 0.952234 py : 1.037243 dz2 : 0.014020 d : 0.183130 dxz : 0.032941 dyz : 0.021017 dx2y2 : 0.062985 dxy : 0.052167 6 N s : 3.043988 s : 3.043988 pz : 1.447220 p : 3.790306 px : 1.181653 py : 1.161433 dz2 : 0.004420 d : 0.061184 dxz : 0.011281 dyz : 0.005514 dx2y2 : 0.020523 dxy : 0.019446 7 C s : 2.862579 s : 2.862579 pz : 1.003876 p : 2.948019 px : 1.015745 py : 0.928398 dz2 : 0.010958 d : 0.155188 dxz : 0.009469 dyz : 0.029584 dx2y2 : 0.057466 dxy : 0.047711 8 N s : 3.251873 s : 3.251873 pz : 1.199031 p : 3.812578 px : 1.120525 py : 1.493021 dz2 : 0.006941 d : 0.060272 dxz : 0.008763 dyz : 0.007236 dx2y2 : 0.011603 dxy : 0.025729 9 H s : 0.901534 s : 0.901534 pz : 0.016291 p : 0.068899 px : 0.044239 py : 0.008368 10 O s : 3.554123 s : 3.554123 pz : 1.458163 p : 4.611510 px : 1.483863 py : 1.669484 dz2 : 0.004171 d : 0.030527 dxz : 0.006660 dyz : 0.001737 dx2y2 : 0.008029 dxy : 0.009929 11 O s : 3.557385 s : 3.557385 pz : 1.430047 p : 4.603263 px : 1.736145 py : 1.437070 dz2 : 0.004190 d : 0.029702 dxz : 0.000094 dyz : 0.007126 dx2y2 : 0.012426 dxy : 0.005866 12 H s : 0.775183 s : 0.775183 pz : 0.032915 p : 0.119179 px : 0.025601 py : 0.060664 13 C s : 2.843961 s : 2.843961 pz : 1.087087 p : 3.047961 px : 0.947244 py : 1.013631 dz2 : 0.014410 d : 0.088862 dxz : 0.010017 dyz : 0.024689 dx2y2 : 0.010438 dxy : 0.029309 14 H s : 0.890787 s : 0.890787 pz : 0.013957 p : 0.071633 px : 0.029615 py : 0.028061 15 H s : 0.899643 s : 0.899643 pz : 0.028535 p : 0.064774 px : 0.011115 py : 0.025124 16 H s : 0.899573 s : 0.899573 pz : 0.033753 p : 0.064845 px : 0.011530 py : 0.019562 17 H s : 0.773287 s : 0.773287 pz : 0.035103 p : 0.120354 px : 0.015927 py : 0.069324 ***************************** * 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 7.3382 7.0000 -0.3382 3.1829 3.1829 0.0000 1 C 5.8176 6.0000 0.1824 4.3059 4.3059 0.0000 2 N 7.0756 7.0000 -0.0756 3.2800 3.2800 0.0000 3 C 5.8251 6.0000 0.1749 4.2019 4.2019 0.0000 4 C 6.0978 6.0000 -0.0978 3.7663 3.7663 -0.0000 5 C 5.9676 6.0000 0.0324 4.1001 4.1001 0.0000 6 N 7.0447 7.0000 -0.0447 3.5006 3.5006 -0.0000 7 C 5.8825 6.0000 0.1175 3.9672 3.9672 0.0000 8 N 7.1342 7.0000 -0.1342 3.1346 3.1346 0.0000 9 H 0.9640 1.0000 0.0360 0.9962 0.9962 -0.0000 10 O 8.2063 8.0000 -0.2063 2.3286 2.3286 0.0000 11 O 8.1938 8.0000 -0.1938 2.3657 2.3657 -0.0000 12 H 0.8581 1.0000 0.1419 0.9985 0.9985 0.0000 13 C 5.8994 6.0000 0.1006 3.9065 3.9065 -0.0000 14 H 0.9369 1.0000 0.0631 1.0315 1.0315 0.0000 15 H 0.9528 1.0000 0.0472 0.9988 0.9988 0.0000 16 H 0.9527 1.0000 0.0473 0.9992 0.9992 0.0000 17 H 0.8528 1.0000 0.1472 1.0123 1.0123 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0295 B( 0-N , 3-C ) : 1.0037 B( 0-N , 13-C ) : 0.9622 B( 1-C , 2-N ) : 1.0897 B( 1-C , 10-O ) : 2.0636 B( 2-N , 5-C ) : 1.1420 B( 2-N , 17-H ) : 0.8992 B( 3-C , 4-C ) : 1.0176 B( 3-C , 11-O ) : 2.1193 B( 4-C , 5-C ) : 1.3195 B( 4-C , 6-N ) : 1.2011 B( 5-C , 8-N ) : 1.4459 B( 6-N , 7-C ) : 1.2636 B( 6-N , 12-H ) : 0.9162 B( 7-C , 8-N ) : 1.5359 B( 7-C , 9-H ) : 0.9691 B( 13-C , 14-H ) : 0.9447 B( 13-C , 15-H ) : 0.9655 B( 13-C , 16-H ) : 0.9651 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 9 sec Total time .... 9.313 sec Sum of individual times .... 8.095 sec ( 86.9%) SCF preparation .... 0.083 sec ( 0.9%) Fock matrix formation .... 7.921 sec ( 85.1%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 3.270 sec ( 41.3% of F) XC integration .... 5.782 sec ( 73.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.182 sec ( 37.7% of XC) Density eval. .... 1.420 sec ( 24.6% of XC) XC-Functional eval. .... 0.347 sec ( 6.0% of XC) XC-Potential eval. .... 1.606 sec ( 27.8% 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 .... 0.029 sec ( 0.3%) Orbital Transformation .... 0.007 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.009 sec ( 0.1%) SOSCF solution .... 0.039 sec ( 0.4%) Finished LeanSCF after 9.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.021613161 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -600.684383676337 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 18 Number of basis functions ... 198 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.359493 0.116394 -0.157858 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -600.6627705151349801 Eh Basis : AO X Y Z Electronic contribution: -3.393978680 -2.671166422 0.336567596 Nuclear contribution : 2.069528218 2.846172230 -0.079125824 ----------------------------------------- Total Dipole Moment : -1.324450463 0.175005807 0.257441772 ----------------------------------------- Magnitude (a.u.) : 1.360541189 Magnitude (Debye) : 3.458220873 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.056897 0.029458 0.019481 Rotational constants in MHz : 1705.717124 883.138099 584.037910 Dipole components along the rotational axes: x,y,z [a.u.] : 1.298765 0.405317 0.000057 x,y,z [Debye]: 3.301198 1.030234 0.000145 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 12.5 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 ... 327.832 sec (= 5.464 min) Startup calculation ... 14.747 sec (= 0.246 min) 4.5 % SCF iterations ... 198.506 sec (= 3.308 min) 60.6 % Property calculations ... 0.288 sec (= 0.005 min) 0.1 % SCF Gradient evaluation ... 113.934 sec (= 1.899 min) 34.8 % Geometry relaxation ... 0.357 sec (= 0.006 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 5 minutes 29 seconds 882 msec