From 236d20afc13ad78209ea6c80a9aa6e88755c50f1 Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:09:18 +0200 Subject: [PATCH] Dateien nach "Kaffee/theophylline" hochladen --- Kaffee/theophylline/orca.inp | 2 + Kaffee/theophylline/orca_nmr.out | 2998 +++++++ Kaffee/theophylline/orca_opt.out | 13352 ++++++++++++++++++++++++++++ Kaffee/theophylline/orca_sscc.out | 2773 ++++++ Kaffee/theophylline/output | 81 + 5 files changed, 19206 insertions(+) create mode 100644 Kaffee/theophylline/orca.inp create mode 100644 Kaffee/theophylline/orca_nmr.out create mode 100644 Kaffee/theophylline/orca_opt.out create mode 100644 Kaffee/theophylline/orca_sscc.out create mode 100644 Kaffee/theophylline/output diff --git a/Kaffee/theophylline/orca.inp b/Kaffee/theophylline/orca.inp new file mode 100644 index 0000000..a010366 --- /dev/null +++ b/Kaffee/theophylline/orca.inp @@ -0,0 +1,2 @@ +!PBE D4 DEF2-SVP OPT +* xyzfile 0 1 orca.xyz diff --git a/Kaffee/theophylline/orca_nmr.out b/Kaffee/theophylline/orca_nmr.out new file mode 100644 index 0000000..e45e37a --- /dev/null +++ b/Kaffee/theophylline/orca_nmr.out @@ -0,0 +1,2998 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 11:47:03 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 30247 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535186 0.659188 -0.092161 + C 1.702351 -0.744459 -0.132371 + N 0.538881 -1.523625 -0.074608 + C 0.310004 1.382420 0.002297 + C -0.805496 0.475123 0.053670 + C -0.691143 -0.913181 0.017710 + N -2.163623 0.711708 0.147088 + C -2.774799 -0.508716 0.161813 + N -1.910225 -1.521290 0.084557 + C 0.677758 -2.973118 -0.113197 + O 2.812366 -1.257783 -0.213613 + O 0.256379 2.611584 0.032775 + H 2.492861 2.497893 -0.106119 + C 2.772829 1.431047 -0.152357 + H -3.864860 -0.616028 0.230499 + H 1.184472 -3.287175 -1.046726 + H -0.335396 -3.409331 -0.062027 + H 1.290105 -3.325433 0.740050 + H 3.319548 1.212213 -1.090320 + H 3.435069 1.163613 0.693859 + H -2.592517 1.637171 0.193533 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901081 1.245685 -0.174159 + 1 C 6.0000 0 12.011 3.216977 -1.406824 -0.250145 + 2 N 7.0000 0 14.007 1.018338 -2.879234 -0.140989 + 3 C 6.0000 0 12.011 0.585823 2.612395 0.004341 + 4 C 6.0000 0 12.011 -1.522167 0.897852 0.101422 + 5 C 6.0000 0 12.011 -1.306071 -1.725662 0.033467 + 6 N 7.0000 0 14.007 -4.088655 1.344933 0.277956 + 7 C 6.0000 0 12.011 -5.243610 -0.961334 0.305782 + 8 N 7.0000 0 14.007 -3.609802 -2.874821 0.159790 + 9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911 + 10 O 8.0000 0 15.999 5.314602 -2.376865 -0.403670 + 11 O 8.0000 0 15.999 0.484486 4.935179 0.061936 + 12 H 1.0000 0 1.008 4.710825 4.720334 -0.200536 + 13 C 6.0000 0 12.011 5.239887 2.704287 -0.287913 + 14 H 1.0000 0 1.008 -7.303527 -1.164124 0.435580 + 15 H 1.0000 0 1.008 2.238328 -6.211861 -1.978025 + 16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117214 + 17 H 1.0000 0 1.008 2.437945 -6.284158 1.398492 + 18 H 1.0000 0 1.008 6.273037 2.290751 -2.060406 + 19 H 1.0000 0 1.008 6.491340 2.198910 1.311203 + 20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414137858179 0.00000000 0.00000000 + N 2 1 0 1.401463042904 116.90637910 0.00000000 + C 1 2 3 1.425853348950 127.36723952 0.05691260 + C 4 1 2 1.438807590103 110.40748989 359.92174247 + C 3 2 1 1.376271605039 119.87640418 359.94949748 + N 5 4 1 1.381741051383 131.03256526 179.93371313 + C 7 5 4 1.364986325344 106.72276388 180.14109448 + N 8 7 5 1.333702664198 112.82589719 0.00000000 + C 3 2 1 1.456641990710 118.22892553 180.03487742 + O 2 1 3 1.225657004127 121.64466667 180.01789559 + O 4 1 2 1.230710643492 123.07051018 179.92952564 + H 1 2 3 2.073203392920 145.64076276 179.59068668 + C 13 1 2 1.103938594934 42.29755976 0.54018426 + H 8 7 5 1.097481943205 122.19649745 180.01078899 + H 10 3 2 1.107640406850 110.37044150 300.68703685 + H 10 3 2 1.104255938623 107.72132999 180.22330436 + H 10 3 2 1.107756810244 110.41270922 59.80404129 + H 14 13 1 1.107503757956 110.58639595 120.37523970 + H 14 13 1 1.107323024511 110.67475097 239.65857296 + H 7 5 4 1.021072458560 124.82900275 0.17991023 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672333267568 0.00000000 0.00000000 + N 2 1 0 2.648381337900 116.90637910 0.00000000 + C 1 2 3 2.694472336650 127.36723952 0.05691260 + C 4 1 2 2.718952304702 110.40748989 359.92174247 + C 3 2 1 2.600776419416 119.87640418 359.94949748 + N 5 4 1 2.611112175111 131.03256526 179.93371313 + C 7 5 4 2.579450331448 106.72276388 180.14109448 + N 8 7 5 2.520332779415 112.82589719 0.00000000 + C 3 2 1 2.752654437611 118.22892553 180.03487742 + O 2 1 3 2.316156071922 121.64466667 180.01789559 + O 4 1 2 2.325706066302 123.07051018 179.92952564 + H 1 2 3 3.917786632535 145.64076276 179.59068668 + C 13 1 2 2.086141613090 42.29755976 0.54018426 + H 8 7 5 2.073940309581 122.19649745 180.01078899 + H 10 3 2 2.093137023811 110.37044150 300.68703685 + H 10 3 2 2.086741305754 107.72132999 180.22330436 + H 10 3 2 2.093356994348 110.41270922 59.80404129 + H 14 13 1 2.092878794825 110.58639595 120.37523970 + H 14 13 1 2.092537258111 110.67475097 239.65857296 + H 7 5 4 1.929547309568 124.82900275 0.17991023 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 1200 +Number of shells ... 348 +Maximum angular momentum ... 4 +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 ... 5388 + # of shells in Aux-J ... 1212 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5388 + # of shells in Aux-JK ... 1212 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5388 + # of shells in Aux-C ... 1212 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348 + => 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 ... 60726 +Shell pairs after pre-screening ... 45210 +Total number of primitive shell pairs ... 153302 +Primitive shell pairs kept ... 81763 + la=0 lb=0: 3934 shell pairs + la=1 lb=0: 10198 shell pairs + la=1 lb=1: 6579 shell pairs + la=2 lb=0: 5204 shell pairs + la=2 lb=1: 6624 shell pairs + la=2 lb=2: 1726 shell pairs + la=3 lb=0: 2520 shell pairs + la=3 lb=1: 3149 shell pairs + la=3 lb=2: 1618 shell pairs + la=3 lb=3: 403 shell pairs + la=4 lb=0: 990 shell pairs + la=4 lb=1: 1243 shell pairs + la=4 lb=2: 646 shell pairs + la=4 lb=3: 306 shell pairs + la=4 lb=4: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 1200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 65.53 + MB left = 4030.47 + MB needed = 21.99 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 3.2 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.5 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.748816558200 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.251e-06 +Time for diagonalization ... 0.691 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.237 sec +Total time needed ... 0.933 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 +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 108693 +Total number of batches ... 1710 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5176 +Grids setup in 2.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 16.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 451.5 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 5388 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1200 + Nuclear Repulsion ENuc .... 811.7488165582 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 ( 5.8 sec) +Making the grid ... done ( 0.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.4 sec) + promolecular density results + # of electrons = 93.996632677 + EX = -80.674547408 + EC = -3.193315730 + EX+EC = -83.867863138 +Transforming the Hamiltonian ... done ( 0.2 sec) +Diagonalizing the Hamiltonian ... done ( 0.5 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 11.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 12.5 sec +Maximum memory used throughout the entire GUESS-calculation: 267.1 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -641.1137473493615744 0.00e+00 4.32e-04 4.94e-02 3.01e-01 0.700 77.3 + 2 -641.2876362646657071 -1.74e-01 2.91e-04 3.79e-02 8.32e-02 0.700 73.2 + ***Turning on AO-DIIS*** + 3 -641.3353935935599566 -4.78e-02 1.85e-04 2.02e-02 3.40e-02 0.700 69.8 + 4 -641.3718838303584562 -3.65e-02 4.14e-04 4.49e-02 2.14e-02 0.000 67.0 + 5 -641.4560356392303220 -8.42e-02 6.48e-05 5.99e-03 8.07e-03 0.000 67.6 + 6 -641.4568599401402480 -8.24e-04 3.28e-05 3.25e-03 3.46e-03 0.000 65.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -641.4569366780845030 -7.67e-05 1.57e-05 1.55e-03 1.97e-03 61.9 + *** Restarting incremental Fock matrix formation *** + 8 -641.4569527139594811 -1.60e-05 1.19e-05 1.07e-03 1.46e-04 79.8 + 9 -641.4569525194945072 1.94e-07 3.40e-06 2.26e-04 2.20e-04 59.6 + 10 -641.4569545085137179 -1.99e-06 3.75e-06 2.99e-04 8.34e-05 57.8 + 11 -641.4569537798934107 7.29e-07 9.33e-07 8.49e-05 1.97e-04 57.2 + 12 -641.4569548924262108 -1.11e-06 1.81e-06 1.76e-04 4.99e-05 56.1 + 13 -641.4569549958875996 -1.03e-07 5.40e-07 4.75e-05 8.14e-05 54.8 + 14 -641.4569549351451769 6.07e-08 8.68e-07 6.80e-05 1.96e-05 53.0 + 15 -641.4569547484704799 1.87e-07 4.35e-07 3.05e-05 2.90e-05 52.6 + 16 -641.4569550002472624 -2.52e-07 4.25e-07 4.67e-05 6.42e-06 49.8 + 17 -641.4569551203921947 -1.20e-07 2.98e-07 4.96e-05 1.14e-05 48.8 + 18 -641.4569549005007048 2.20e-07 4.29e-07 5.02e-05 1.03e-06 47.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -641.45695490190292 Eh -17454.93113 eV + +Components: +Nuclear Repulsion : 811.74881655820036 Eh 22088.80827 eV +Electronic Energy : -1453.20577146010328 Eh -39543.73941 eV +One Electron Energy: -2482.69027373467497 Eh -67557.43690 eV +Two Electron Energy: 1029.48450227457170 Eh 28013.69750 eV + +Virial components: +Potential Energy : -1280.11874002085005 Eh -34833.80183 eV +Kinetic Energy : 638.66178511894725 Eh 17378.87070 eV +Virial Ratio : 2.00437660409325 + +DFT components: +N(Alpha) : 47.000070835121 electrons +N(Beta) : 47.000070835121 electrons +N(Total) : 94.000141670242 electrons +E(X) : -82.819278039075 Eh +E(C) : -3.202613762951 Eh +E(XC) : -86.021891802026 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.1989e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0179e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2870e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9654e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0300e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.4971e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.864405 -513.3266 + 1 2.0000 -18.861239 -513.2404 + 2 2.0000 -14.188713 -386.0945 + 3 2.0000 -14.169420 -385.5695 + 4 2.0000 -14.161315 -385.3490 + 5 2.0000 -14.117057 -384.1447 + 6 2.0000 -10.125110 -275.5182 + 7 2.0000 -10.105639 -274.9884 + 8 2.0000 -10.080385 -274.3012 + 9 2.0000 -10.074375 -274.1377 + 10 2.0000 -10.040107 -273.2052 + 11 2.0000 -10.036088 -273.0958 + 12 2.0000 -10.023872 -272.7634 + 13 2.0000 -1.004548 -27.3351 + 14 2.0000 -0.980517 -26.6812 + 15 2.0000 -0.971119 -26.4255 + 16 2.0000 -0.909665 -24.7533 + 17 2.0000 -0.875764 -23.8308 + 18 2.0000 -0.838649 -22.8208 + 19 2.0000 -0.736233 -20.0339 + 20 2.0000 -0.679847 -18.4996 + 21 2.0000 -0.661839 -18.0096 + 22 2.0000 -0.608699 -16.5635 + 23 2.0000 -0.606822 -16.5125 + 24 2.0000 -0.581298 -15.8179 + 25 2.0000 -0.550892 -14.9905 + 26 2.0000 -0.501718 -13.6524 + 27 2.0000 -0.473881 -12.8950 + 28 2.0000 -0.461344 -12.5538 + 29 2.0000 -0.442708 -12.0467 + 30 2.0000 -0.419633 -11.4188 + 31 2.0000 -0.419445 -11.4137 + 32 2.0000 -0.413601 -11.2546 + 33 2.0000 -0.412885 -11.2352 + 34 2.0000 -0.395414 -10.7598 + 35 2.0000 -0.383589 -10.4380 + 36 2.0000 -0.365994 -9.9592 + 37 2.0000 -0.356605 -9.7037 + 38 2.0000 -0.354210 -9.6386 + 39 2.0000 -0.352573 -9.5940 + 40 2.0000 -0.308792 -8.4027 + 41 2.0000 -0.277700 -7.5566 + 42 2.0000 -0.266074 -7.2402 + 43 2.0000 -0.254162 -6.9161 + 44 2.0000 -0.242801 -6.6069 + 45 2.0000 -0.228811 -6.2263 + 46 2.0000 -0.204905 -5.5757 + 47 0.0000 -0.072032 -1.9601 + 48 0.0000 -0.021763 -0.5922 + 49 0.0000 -0.020910 -0.5690 + 50 0.0000 -0.013797 -0.3754 + 51 0.0000 -0.002230 -0.0607 + 52 0.0000 0.012228 0.3327 + 53 0.0000 0.022113 0.6017 + 54 0.0000 0.029468 0.8019 + 55 0.0000 0.030292 0.8243 + 56 0.0000 0.040449 1.1007 + 57 0.0000 0.051095 1.3904 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.286449 + 1 C : 0.618412 + 2 N : -0.303217 + 3 C : 0.474952 + 4 C : -0.016805 + 5 C : 0.292001 + 6 N : -0.255624 + 7 C : 0.186107 + 8 N : -0.416649 + 9 C : -0.224449 + 10 O : -0.463869 + 11 O : -0.504836 + 12 H : 0.118393 + 13 C : -0.257689 + 14 H : 0.121578 + 15 H : 0.142428 + 16 H : 0.098030 + 17 H : 0.142443 + 18 H : 0.142908 + 19 H : 0.143375 + 20 H : 0.248960 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.564627 s : 3.564627 + pz : 1.516100 p : 3.605669 + px : 1.086097 + py : 1.003472 + dz2 : 0.008258 d : 0.108024 + dxz : 0.022631 + dyz : 0.015686 + dx2y2 : 0.028240 + dxy : 0.033209 + f0 : 0.001281 f : 0.007544 + f+1 : 0.000754 + f-1 : 0.000789 + f+2 : 0.000651 + f-2 : 0.000708 + f+3 : 0.001888 + f-3 : 0.001473 + g0 : 0.000024 g : 0.000584 + g+1 : 0.000037 + g-1 : 0.000036 + g+2 : 0.000040 + g-2 : 0.000036 + g+3 : 0.000006 + g-3 : 0.000086 + g+4 : 0.000161 + g-4 : 0.000158 + + 1 C s : 3.059255 s : 3.059255 + pz : 0.838012 p : 2.105925 + px : 0.665960 + py : 0.601953 + dz2 : 0.011489 d : 0.199420 + dxz : 0.057919 + dyz : 0.036929 + dx2y2 : 0.044773 + dxy : 0.048310 + f0 : 0.002224 f : 0.015501 + f+1 : 0.000735 + f-1 : 0.000554 + f+2 : 0.002263 + f-2 : 0.002419 + f+3 : 0.005889 + f-3 : 0.001417 + g0 : 0.000043 g : 0.001487 + g+1 : 0.000183 + g-1 : 0.000114 + g+2 : 0.000094 + g-2 : 0.000094 + g+3 : 0.000023 + g-3 : 0.000199 + g+4 : 0.000397 + g-4 : 0.000339 + + 2 N s : 3.567908 s : 3.567908 + pz : 1.519598 p : 3.608218 + px : 1.015760 + py : 1.072860 + dz2 : 0.007230 d : 0.118179 + dxz : 0.020737 + dyz : 0.021877 + dx2y2 : 0.038552 + dxy : 0.029783 + f0 : 0.001337 f : 0.008267 + f+1 : 0.000963 + f-1 : 0.000837 + f+2 : 0.000675 + f-2 : 0.000718 + f+3 : 0.002091 + f-3 : 0.001644 + g0 : 0.000028 g : 0.000644 + g+1 : 0.000044 + g-1 : 0.000042 + g+2 : 0.000039 + g-2 : 0.000051 + g+3 : 0.000008 + g-3 : 0.000091 + g+4 : 0.000166 + g-4 : 0.000176 + + 3 C s : 3.121165 s : 3.121165 + pz : 0.811156 p : 2.231946 + px : 0.719755 + py : 0.701035 + dz2 : 0.010998 d : 0.156961 + dxz : 0.025933 + dyz : 0.050898 + dx2y2 : 0.040749 + dxy : 0.028383 + f0 : 0.001951 f : 0.013622 + f+1 : 0.000653 + f-1 : 0.000846 + f+2 : 0.002087 + f-2 : 0.001602 + f+3 : 0.004746 + f-3 : 0.001737 + g0 : 0.000038 g : 0.001354 + g+1 : 0.000064 + g-1 : 0.000184 + g+2 : 0.000074 + g-2 : 0.000086 + g+3 : 0.000013 + g-3 : 0.000193 + g+4 : 0.000307 + g-4 : 0.000395 + + 4 C s : 3.305593 s : 3.305593 + pz : 1.105062 p : 2.627793 + px : 0.673532 + py : 0.849200 + dz2 : 0.004643 d : 0.068846 + dxz : 0.042476 + dyz : 0.022834 + dx2y2 : -0.007233 + dxy : 0.006127 + f0 : 0.002369 f : 0.013746 + f+1 : 0.001063 + f-1 : 0.001067 + f+2 : 0.002042 + f-2 : 0.000766 + f+3 : 0.002987 + f-3 : 0.003451 + g0 : 0.000030 g : 0.000826 + g+1 : 0.000090 + g-1 : 0.000052 + g+2 : 0.000060 + g-2 : 0.000039 + g+3 : 0.000059 + g-3 : 0.000090 + g+4 : 0.000197 + g-4 : 0.000209 + + 5 C s : 3.164476 s : 3.164476 + pz : 0.937792 p : 2.413289 + px : 0.716578 + py : 0.758918 + dz2 : 0.004634 d : 0.114242 + dxz : 0.046379 + dyz : 0.029210 + dx2y2 : -0.006004 + dxy : 0.040022 + f0 : 0.002468 f : 0.014967 + f+1 : 0.000866 + f-1 : 0.000826 + f+2 : 0.002055 + f-2 : 0.001506 + f+3 : 0.005589 + f-3 : 0.001657 + g0 : 0.000034 g : 0.001025 + g+1 : 0.000130 + g-1 : 0.000077 + g+2 : 0.000070 + g-2 : 0.000050 + g+3 : 0.000014 + g-3 : 0.000152 + g+4 : 0.000278 + g-4 : 0.000221 + + 6 N s : 3.440169 s : 3.440169 + pz : 1.476995 p : 3.720155 + px : 1.105259 + py : 1.137901 + dz2 : 0.005708 d : 0.086688 + dxz : 0.028805 + dyz : 0.009267 + dx2y2 : 0.022980 + dxy : 0.019929 + f0 : 0.001135 f : 0.007951 + f+1 : 0.001047 + f-1 : 0.001136 + f+2 : 0.000946 + f-2 : 0.000549 + f+3 : 0.001319 + f-3 : 0.001819 + g0 : 0.000025 g : 0.000660 + g+1 : 0.000051 + g-1 : 0.000036 + g+2 : 0.000050 + g-2 : 0.000043 + g+3 : 0.000073 + g-3 : 0.000011 + g+4 : 0.000159 + g-4 : 0.000211 + + 7 C s : 3.085526 s : 3.085526 + pz : 0.934110 p : 2.590638 + px : 0.960316 + py : 0.696212 + dz2 : 0.003050 d : 0.126047 + dxz : 0.015209 + dyz : 0.040203 + dx2y2 : 0.057308 + dxy : 0.010277 + f0 : 0.001894 f : 0.010801 + f+1 : 0.001083 + f-1 : 0.000250 + f+2 : 0.000460 + f-2 : 0.002386 + f+3 : 0.001259 + f-3 : 0.003469 + g0 : 0.000024 g : 0.000880 + g+1 : 0.000055 + g-1 : 0.000113 + g+2 : 0.000060 + g-2 : 0.000058 + g+3 : 0.000102 + g-3 : 0.000026 + g+4 : 0.000216 + g-4 : 0.000227 + + 8 N s : 3.651106 s : 3.651106 + pz : 1.214609 p : 3.684256 + px : 1.038918 + py : 1.430729 + dz2 : 0.008744 d : 0.072751 + dxz : 0.015366 + dyz : 0.013633 + dx2y2 : 0.012442 + dxy : 0.022566 + f0 : 0.001028 f : 0.007966 + f+1 : 0.000951 + f-1 : 0.000678 + f+2 : 0.000292 + f-2 : 0.001220 + f+3 : 0.001877 + f-3 : 0.001921 + g0 : 0.000037 g : 0.000570 + g+1 : 0.000041 + g-1 : 0.000056 + g+2 : 0.000021 + g-2 : 0.000064 + g+3 : 0.000035 + g-3 : 0.000050 + g+4 : 0.000130 + g-4 : 0.000135 + + 9 C s : 3.240642 s : 3.240642 + pz : 1.072017 p : 2.879760 + px : 1.030618 + py : 0.777125 + dz2 : 0.015144 d : 0.097271 + dxz : 0.019163 + dyz : 0.027774 + dx2y2 : 0.019637 + dxy : 0.015553 + f0 : 0.000844 f : 0.006293 + f+1 : 0.000535 + f-1 : 0.000753 + f+2 : 0.001579 + f-2 : 0.000566 + f+3 : 0.001276 + f-3 : 0.000741 + g0 : 0.000042 g : 0.000483 + g+1 : 0.000053 + g-1 : 0.000065 + g+2 : 0.000068 + g-2 : 0.000044 + g+3 : 0.000004 + g-3 : 0.000051 + g+4 : 0.000067 + g-4 : 0.000091 + + 10 O s : 3.776728 s : 3.776728 + pz : 1.479747 p : 4.638449 + px : 1.450158 + py : 1.708544 + dz2 : 0.005271 d : 0.043854 + dxz : 0.012418 + dyz : 0.003106 + dx2y2 : 0.010832 + dxy : 0.012227 + f0 : 0.000421 f : 0.004461 + f+1 : 0.000655 + f-1 : 0.000184 + f+2 : 0.000369 + f-2 : 0.000484 + f+3 : 0.000967 + f-3 : 0.001381 + g0 : 0.000027 g : 0.000377 + g+1 : 0.000053 + g-1 : 0.000012 + g+2 : 0.000030 + g-2 : 0.000038 + g+3 : 0.000006 + g-3 : 0.000047 + g+4 : 0.000066 + g-4 : 0.000100 + + 11 O s : 3.787065 s : 3.787065 + pz : 1.467256 p : 4.668785 + px : 1.809030 + py : 1.392499 + dz2 : 0.005629 d : 0.044373 + dxz : 0.000388 + dyz : 0.014369 + dx2y2 : 0.015173 + dxy : 0.008813 + f0 : 0.000419 f : 0.004252 + f+1 : 0.000060 + f-1 : 0.000769 + f+2 : 0.000741 + f-2 : 0.000031 + f+3 : 0.000904 + f-3 : 0.001330 + g0 : 0.000025 g : 0.000360 + g+1 : 0.000000 + g-1 : 0.000062 + g+2 : 0.000055 + g-2 : 0.000009 + g+3 : 0.000002 + g-3 : 0.000047 + g+4 : 0.000096 + g-4 : 0.000063 + + 12 H s : 0.828654 s : 0.828654 + pz : 0.015170 p : 0.047141 + px : 0.015714 + py : 0.016257 + dz2 : 0.000518 d : 0.005718 + dxz : 0.000323 + dyz : 0.001593 + dx2y2 : 0.001853 + dxy : 0.001430 + f0 : 0.000001 f : 0.000094 + f+1 : 0.000003 + f-1 : 0.000032 + f+2 : 0.000000 + f-2 : 0.000002 + f+3 : 0.000027 + f-3 : 0.000029 + + 13 C s : 3.236315 s : 3.236315 + pz : 1.071827 p : 2.913950 + px : 0.867811 + py : 0.974312 + dz2 : 0.015260 d : 0.100608 + dxz : 0.036940 + dyz : 0.010504 + dx2y2 : 0.020039 + dxy : 0.017866 + f0 : 0.000780 f : 0.006325 + f+1 : 0.000605 + f-1 : 0.000704 + f+2 : 0.000562 + f-2 : 0.001519 + f+3 : 0.001462 + f-3 : 0.000693 + g0 : 0.000042 g : 0.000491 + g+1 : 0.000089 + g-1 : 0.000028 + g+2 : 0.000047 + g-2 : 0.000067 + g+3 : 0.000005 + g-3 : 0.000050 + g+4 : 0.000082 + g-4 : 0.000082 + + 14 H s : 0.832474 s : 0.832474 + pz : 0.016195 p : 0.041473 + px : 0.019000 + py : 0.006278 + dz2 : 0.000589 d : 0.004398 + dxz : 0.001174 + dyz : 0.000057 + dx2y2 : 0.001358 + dxy : 0.001218 + f0 : -0.000000 f : 0.000078 + f+1 : 0.000032 + f-1 : 0.000000 + f+2 : -0.000003 + f-2 : 0.000000 + f+3 : 0.000050 + f-3 : -0.000002 + + 15 H s : 0.815405 s : 0.815405 + pz : 0.013084 p : 0.037150 + px : 0.014660 + py : 0.009406 + dz2 : 0.001593 d : 0.004927 + dxz : 0.001119 + dyz : 0.001040 + dx2y2 : 0.000661 + dxy : 0.000514 + f0 : 0.000006 f : 0.000089 + f+1 : 0.000043 + f-1 : 0.000017 + f+2 : 0.000005 + f-2 : 0.000016 + f+3 : 0.000001 + f-3 : 0.000002 + + 16 H s : 0.853411 s : 0.853411 + pz : 0.014780 p : 0.042954 + px : 0.016111 + py : 0.012063 + dz2 : 0.000522 d : 0.005512 + dxz : 0.001640 + dyz : 0.000250 + dx2y2 : 0.001384 + dxy : 0.001715 + f0 : 0.000000 f : 0.000094 + f+1 : 0.000030 + f-1 : 0.000005 + f+2 : 0.000002 + f-2 : -0.000000 + f+3 : 0.000007 + f-3 : 0.000050 + + 17 H s : 0.815482 s : 0.815482 + pz : 0.013410 p : 0.037062 + px : 0.014107 + py : 0.009545 + dz2 : 0.001587 d : 0.004925 + dxz : 0.000960 + dyz : 0.000874 + dx2y2 : 0.000831 + dxy : 0.000674 + f0 : 0.000002 f : 0.000089 + f+1 : 0.000037 + f-1 : 0.000013 + f+2 : 0.000008 + f-2 : 0.000024 + f+3 : 0.000002 + f-3 : 0.000004 + + 18 H s : 0.815053 s : 0.815053 + pz : 0.012909 p : 0.036976 + px : 0.009782 + py : 0.014286 + dz2 : 0.001602 d : 0.004973 + dxz : 0.001203 + dyz : 0.001001 + dx2y2 : 0.000616 + dxy : 0.000552 + f0 : 0.000006 f : 0.000089 + f+1 : 0.000053 + f-1 : 0.000007 + f+2 : 0.000011 + f-2 : 0.000009 + f+3 : 0.000001 + f-3 : 0.000002 + + 19 H s : 0.814699 s : 0.814699 + pz : 0.013028 p : 0.036872 + px : 0.009739 + py : 0.014105 + dz2 : 0.001580 d : 0.004965 + dxz : 0.001050 + dyz : 0.000778 + dx2y2 : 0.000821 + dxy : 0.000737 + f0 : 0.000002 f : 0.000089 + f+1 : 0.000042 + f-1 : 0.000006 + f+2 : 0.000018 + f-2 : 0.000015 + f+3 : 0.000002 + f-3 : 0.000004 + + 20 H s : 0.684625 s : 0.684625 + pz : 0.025961 p : 0.060570 + px : 0.014014 + py : 0.020595 + dz2 : 0.000499 d : 0.005693 + dxz : 0.000413 + dyz : 0.001994 + dx2y2 : 0.001473 + dxy : 0.001314 + f0 : 0.000010 f : 0.000152 + f+1 : 0.000010 + f-1 : 0.000049 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000074 + f-3 : -0.000001 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.228693 + 1 C : -0.565600 + 2 N : 0.221082 + 3 C : -0.505461 + 4 C : -0.124398 + 5 C : -0.283117 + 6 N : 0.444532 + 7 C : -0.079944 + 8 N : 0.228975 + 9 C : 0.224703 + 10 O : 0.252284 + 11 O : 0.234378 + 12 H : -0.065915 + 13 C : 0.212518 + 14 H : -0.064515 + 15 H : -0.044827 + 16 H : -0.053783 + 17 H : -0.044734 + 18 H : -0.047321 + 19 H : -0.047535 + 20 H : -0.120015 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.721802 s : 2.721802 + pz : 1.233166 p : 3.453978 + px : 1.110822 + py : 1.109991 + dz2 : 0.049881 d : 0.546840 + dxz : 0.083640 + dyz : 0.072165 + dx2y2 : 0.178907 + dxy : 0.162247 + f0 : 0.004179 f : 0.045978 + f+1 : 0.003138 + f-1 : 0.003480 + f+2 : 0.005273 + f-2 : 0.005624 + f+3 : 0.017423 + f-3 : 0.006861 + g0 : 0.000103 g : 0.002708 + g+1 : 0.000302 + g-1 : 0.000303 + g+2 : 0.000304 + g-2 : 0.000308 + g+3 : 0.000064 + g-3 : 0.000262 + g+4 : 0.000528 + g-4 : 0.000534 + + 1 C s : 2.525659 s : 2.525659 + pz : 0.743810 p : 2.609498 + px : 0.970755 + py : 0.894934 + dz2 : 0.099790 d : 1.221227 + dxz : 0.216665 + dyz : 0.154329 + dx2y2 : 0.382318 + dxy : 0.368125 + f0 : 0.009522 f : 0.194606 + f+1 : 0.014692 + f-1 : 0.010601 + f+2 : 0.024518 + f-2 : 0.027203 + f+3 : 0.069292 + f-3 : 0.038779 + g0 : 0.000633 g : 0.014609 + g+1 : 0.002513 + g-1 : 0.001343 + g+2 : 0.001682 + g-2 : 0.001680 + g+3 : 0.000157 + g-3 : 0.000949 + g+4 : 0.003226 + g-4 : 0.002427 + + 2 N s : 2.697907 s : 2.697907 + pz : 1.236650 p : 3.453902 + px : 1.126214 + py : 1.091038 + dz2 : 0.046762 d : 0.573929 + dxz : 0.086031 + dyz : 0.087145 + dx2y2 : 0.163617 + dxy : 0.190373 + f0 : 0.004812 f : 0.050199 + f+1 : 0.003749 + f-1 : 0.003132 + f+2 : 0.005879 + f-2 : 0.006748 + f+3 : 0.018344 + f-3 : 0.007536 + g0 : 0.000104 g : 0.002982 + g+1 : 0.000397 + g-1 : 0.000328 + g+2 : 0.000309 + g-2 : 0.000347 + g+3 : 0.000064 + g-3 : 0.000320 + g+4 : 0.000548 + g-4 : 0.000566 + + 3 C s : 2.545094 s : 2.545094 + pz : 0.728807 p : 2.635963 + px : 0.897039 + py : 1.010116 + dz2 : 0.088742 d : 1.146739 + dxz : 0.115818 + dyz : 0.228720 + dx2y2 : 0.294642 + dxy : 0.418816 + f0 : 0.008861 f : 0.164549 + f+1 : 0.007034 + f-1 : 0.015200 + f+2 : 0.025508 + f-2 : 0.015480 + f+3 : 0.060009 + f-3 : 0.032456 + g0 : 0.000523 g : 0.013116 + g+1 : 0.000660 + g-1 : 0.002599 + g+2 : 0.001372 + g-2 : 0.001498 + g+3 : 0.000084 + g-3 : 0.000964 + g+4 : 0.002240 + g-4 : 0.003176 + + 4 C s : 2.523160 s : 2.523160 + pz : 0.880888 p : 2.745939 + px : 0.888081 + py : 0.976970 + dz2 : 0.071686 d : 0.746159 + dxz : 0.132901 + dyz : 0.091313 + dx2y2 : 0.237052 + dxy : 0.213206 + f0 : 0.007229 f : 0.103123 + f+1 : 0.008801 + f-1 : 0.005805 + f+2 : 0.020573 + f-2 : 0.006298 + f+3 : 0.030743 + f-3 : 0.023675 + g0 : 0.000256 g : 0.006016 + g+1 : 0.000894 + g-1 : 0.000449 + g+2 : 0.000789 + g-2 : 0.000481 + g+3 : 0.000450 + g-3 : 0.000244 + g+4 : 0.001119 + g-4 : 0.001335 + + 5 C s : 2.514193 s : 2.514193 + pz : 0.789054 p : 2.669996 + px : 0.916295 + py : 0.964647 + dz2 : 0.083663 d : 0.954928 + dxz : 0.177261 + dyz : 0.129412 + dx2y2 : 0.272364 + dxy : 0.292229 + f0 : 0.007709 f : 0.135814 + f+1 : 0.011328 + f-1 : 0.006829 + f+2 : 0.020031 + f-2 : 0.017234 + f+3 : 0.047985 + f-3 : 0.024697 + g0 : 0.000341 g : 0.008186 + g+1 : 0.001372 + g-1 : 0.000765 + g+2 : 0.000898 + g-2 : 0.000897 + g+3 : 0.000141 + g-3 : 0.000526 + g+4 : 0.001809 + g-4 : 0.001437 + + 6 N s : 2.666941 s : 2.666941 + pz : 1.155161 p : 3.359607 + px : 1.088951 + py : 1.115494 + dz2 : 0.039381 d : 0.479306 + dxz : 0.101343 + dyz : 0.040983 + dx2y2 : 0.141140 + dxy : 0.156459 + f0 : 0.002525 f : 0.046660 + f+1 : 0.002981 + f-1 : 0.003876 + f+2 : 0.008364 + f-2 : 0.004950 + f+3 : 0.008013 + f-3 : 0.015951 + g0 : 0.000104 g : 0.002955 + g+1 : 0.000454 + g-1 : 0.000274 + g+2 : 0.000385 + g-2 : 0.000360 + g+3 : 0.000136 + g-3 : 0.000112 + g+4 : 0.000583 + g-4 : 0.000547 + + 7 C s : 2.547711 s : 2.547711 + pz : 0.773432 p : 2.641628 + px : 0.970543 + py : 0.897653 + dz2 : 0.064323 d : 0.767554 + dxz : 0.045973 + dyz : 0.162453 + dx2y2 : 0.297611 + dxy : 0.197194 + f0 : 0.006034 f : 0.115796 + f+1 : 0.007625 + f-1 : 0.008579 + f+2 : 0.004921 + f-2 : 0.024576 + f+3 : 0.029357 + f-3 : 0.034704 + g0 : 0.000307 g : 0.007256 + g+1 : 0.000422 + g-1 : 0.001372 + g+2 : 0.000844 + g-2 : 0.001009 + g+3 : 0.000365 + g-3 : 0.000131 + g+4 : 0.001303 + g-4 : 0.001503 + + 8 N s : 2.873480 s : 2.873480 + pz : 1.045226 p : 3.483192 + px : 1.098380 + py : 1.339585 + dz2 : 0.035382 d : 0.365087 + dxz : 0.080255 + dyz : 0.025453 + dx2y2 : 0.103158 + dxy : 0.120840 + f0 : 0.002705 f : 0.046634 + f+1 : 0.003308 + f-1 : 0.002534 + f+2 : 0.002049 + f-2 : 0.009692 + f+3 : 0.014017 + f-3 : 0.012329 + g0 : 0.000115 g : 0.002632 + g+1 : 0.000414 + g-1 : 0.000142 + g+2 : 0.000178 + g-2 : 0.000296 + g+3 : 0.000186 + g-3 : 0.000145 + g+4 : 0.000595 + g-4 : 0.000563 + + 9 C s : 2.487724 s : 2.487724 + pz : 0.968212 p : 2.724706 + px : 0.976883 + py : 0.779610 + dz2 : 0.080056 d : 0.491370 + dxz : 0.069022 + dyz : 0.120865 + dx2y2 : 0.117812 + dxy : 0.103614 + f0 : 0.006467 f : 0.068963 + f+1 : 0.008442 + f-1 : 0.010098 + f+2 : 0.012003 + f-2 : 0.005779 + f+3 : 0.011135 + f-3 : 0.015038 + g0 : 0.000128 g : 0.002534 + g+1 : 0.000043 + g-1 : 0.000477 + g+2 : 0.000262 + g-2 : 0.000289 + g+3 : 0.000029 + g-3 : 0.000358 + g+4 : 0.000392 + g-4 : 0.000556 + + 10 O s : 3.227747 s : 3.227747 + pz : 1.338284 p : 4.347160 + px : 1.478747 + py : 1.530129 + dz2 : 0.016849 d : 0.151732 + dxz : 0.032465 + dyz : 0.007611 + dx2y2 : 0.047612 + dxy : 0.047196 + f0 : 0.001737 f : 0.019207 + f+1 : 0.002344 + f-1 : 0.000786 + f+2 : 0.001527 + f-2 : 0.001996 + f+3 : 0.005914 + f-3 : 0.004902 + g0 : 0.000101 g : 0.001871 + g+1 : 0.000226 + g-1 : 0.000051 + g+2 : 0.000130 + g-2 : 0.000154 + g+3 : 0.000045 + g-3 : 0.000217 + g+4 : 0.000526 + g-4 : 0.000421 + + 11 O s : 3.240446 s : 3.240446 + pz : 1.327397 p : 4.351713 + px : 1.553500 + py : 1.470816 + dz2 : 0.016783 d : 0.153052 + dxz : 0.000593 + dyz : 0.035709 + dx2y2 : 0.050205 + dxy : 0.049761 + f0 : 0.001646 f : 0.018616 + f+1 : 0.000431 + f-1 : 0.002636 + f+2 : 0.002848 + f-2 : 0.000124 + f+3 : 0.006299 + f-3 : 0.004632 + g0 : 0.000091 g : 0.001796 + g+1 : 0.000003 + g-1 : 0.000252 + g+2 : 0.000200 + g-2 : 0.000079 + g+3 : 0.000019 + g-3 : 0.000199 + g+4 : 0.000396 + g-4 : 0.000557 + + 12 H s : 0.741760 s : 0.741760 + pz : 0.066285 p : 0.257703 + px : 0.080790 + py : 0.110628 + dz2 : 0.005595 d : 0.064796 + dxz : 0.002443 + dyz : 0.020524 + dx2y2 : 0.017620 + dxy : 0.018614 + f0 : 0.000213 f : 0.001657 + f+1 : 0.000041 + f-1 : 0.000224 + f+2 : 0.000239 + f-2 : 0.000143 + f+3 : 0.000423 + f-3 : 0.000374 + + 13 C s : 2.487744 s : 2.487744 + pz : 0.965558 p : 2.728234 + px : 0.837562 + py : 0.925114 + dz2 : 0.082072 d : 0.499684 + dxz : 0.157971 + dyz : 0.030206 + dx2y2 : 0.123799 + dxy : 0.105636 + f0 : 0.006264 f : 0.069286 + f+1 : 0.010668 + f-1 : 0.007865 + f+2 : 0.005341 + f-2 : 0.012168 + f+3 : 0.012935 + f-3 : 0.014045 + g0 : 0.000130 g : 0.002535 + g+1 : 0.000312 + g-1 : 0.000190 + g+2 : 0.000269 + g-2 : 0.000289 + g+3 : 0.000020 + g-3 : 0.000361 + g+4 : 0.000464 + g-4 : 0.000501 + + 14 H s : 0.786858 s : 0.786858 + pz : 0.064492 p : 0.216246 + px : 0.112972 + py : 0.038781 + dz2 : 0.005569 d : 0.059745 + dxz : 0.019590 + dyz : 0.000456 + dx2y2 : 0.017091 + dxy : 0.017039 + f0 : 0.000207 f : 0.001666 + f+1 : 0.000212 + f-1 : 0.000030 + f+2 : 0.000353 + f-2 : 0.000032 + f+3 : 0.000401 + f-3 : 0.000432 + + 15 H s : 0.753558 s : 0.753558 + pz : 0.101968 p : 0.227321 + px : 0.076094 + py : 0.049258 + dz2 : 0.020961 d : 0.062327 + dxz : 0.016299 + dyz : 0.012788 + dx2y2 : 0.007094 + dxy : 0.005186 + f0 : 0.000473 f : 0.001621 + f+1 : 0.000304 + f-1 : 0.000225 + f+2 : 0.000290 + f-2 : 0.000233 + f+3 : 0.000067 + f-3 : 0.000029 + + 16 H s : 0.746526 s : 0.746526 + pz : 0.065902 p : 0.242178 + px : 0.118383 + py : 0.057892 + dz2 : 0.005437 d : 0.063430 + dxz : 0.020405 + dyz : 0.002765 + dx2y2 : 0.017780 + dxy : 0.017043 + f0 : 0.000214 f : 0.001649 + f+1 : 0.000188 + f-1 : 0.000071 + f+2 : 0.000234 + f-2 : 0.000152 + f+3 : 0.000454 + f-3 : 0.000336 + + 17 H s : 0.753648 s : 0.753648 + pz : 0.095656 p : 0.227167 + px : 0.081194 + py : 0.050317 + dz2 : 0.020245 d : 0.062299 + dxz : 0.014494 + dyz : 0.010992 + dx2y2 : 0.009433 + dxy : 0.007135 + f0 : 0.000400 f : 0.001620 + f+1 : 0.000290 + f-1 : 0.000169 + f+2 : 0.000307 + f-2 : 0.000279 + f+3 : 0.000117 + f-3 : 0.000058 + + 18 H s : 0.754525 s : 0.754525 + pz : 0.102160 p : 0.228539 + px : 0.063572 + py : 0.062806 + dz2 : 0.021071 d : 0.062629 + dxz : 0.015610 + dyz : 0.013812 + dx2y2 : 0.005716 + dxy : 0.006421 + f0 : 0.000480 f : 0.001628 + f+1 : 0.000365 + f-1 : 0.000171 + f+2 : 0.000248 + f-2 : 0.000271 + f+3 : 0.000056 + f-3 : 0.000037 + + 19 H s : 0.754398 s : 0.754398 + pz : 0.095154 p : 0.228823 + px : 0.069644 + py : 0.064026 + dz2 : 0.020165 d : 0.062684 + dxz : 0.014420 + dyz : 0.010995 + dx2y2 : 0.008072 + dxy : 0.009032 + f0 : 0.000393 f : 0.001630 + f+1 : 0.000359 + f-1 : 0.000099 + f+2 : 0.000294 + f-2 : 0.000300 + f+3 : 0.000109 + f-3 : 0.000076 + + 20 H s : 0.676695 s : 0.676695 + pz : 0.103890 p : 0.323910 + px : 0.077292 + py : 0.142727 + dz2 : 0.009442 d : 0.114333 + dxz : 0.007322 + dyz : 0.035603 + dx2y2 : 0.031232 + dxy : 0.030734 + f0 : 0.000729 f : 0.005077 + f+1 : 0.000184 + f-1 : 0.000523 + f+2 : 0.000537 + f-2 : 0.000710 + f+3 : 0.001052 + f-3 : 0.001342 + + + + ***************************** + * 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 7.2864 7.0000 -0.2864 3.2324 3.2324 -0.0000 + 1 C 5.3816 6.0000 0.6184 3.8632 3.8632 0.0000 + 2 N 7.3032 7.0000 -0.3032 3.2740 3.2740 -0.0000 + 3 C 5.5250 6.0000 0.4750 3.9416 3.9416 -0.0000 + 4 C 6.0168 6.0000 -0.0168 3.4986 3.4986 0.0000 + 5 C 5.7080 6.0000 0.2920 3.8231 3.8231 -0.0000 + 6 N 7.2556 7.0000 -0.2556 3.2557 3.2557 0.0000 + 7 C 5.8139 6.0000 0.1861 3.9838 3.9838 0.0000 + 8 N 7.4166 7.0000 -0.4166 2.9799 2.9799 -0.0000 + 9 C 6.2244 6.0000 -0.2244 3.9455 3.9455 0.0000 + 10 O 8.4639 8.0000 -0.4639 2.0895 2.0895 0.0000 + 11 O 8.5048 8.0000 -0.5048 2.0687 2.0687 -0.0000 + 12 H 0.8816 1.0000 0.1184 1.0229 1.0229 0.0000 + 13 C 6.2577 6.0000 -0.2577 3.9561 3.9561 0.0000 + 14 H 0.8784 1.0000 0.1216 1.0182 1.0182 0.0000 + 15 H 0.8576 1.0000 0.1424 0.9910 0.9910 0.0000 + 16 H 0.9020 1.0000 0.0980 1.0230 1.0230 -0.0000 + 17 H 0.8576 1.0000 0.1424 0.9906 0.9906 0.0000 + 18 H 0.8571 1.0000 0.1429 0.9884 0.9884 -0.0000 + 19 H 0.8566 1.0000 0.1434 0.9881 0.9881 0.0000 + 20 H 0.7510 1.0000 0.2490 0.9931 0.9931 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0152 B( 0-N , 3-C ) : 1.0322 B( 0-N , 13-C ) : 1.0400 +B( 1-C , 2-N ) : 1.0404 B( 1-C , 10-O ) : 1.8635 B( 2-N , 5-C ) : 1.0548 +B( 2-N , 9-C ) : 1.0465 B( 3-C , 4-C ) : 1.0863 B( 3-C , 11-O ) : 1.8418 +B( 4-C , 5-C ) : 1.3537 B( 4-C , 6-N ) : 1.0183 B( 5-C , 8-N ) : 1.3511 +B( 6-N , 7-C ) : 1.2706 B( 6-N , 20-H ) : 0.9270 B( 7-C , 8-N ) : 1.5084 +B( 7-C , 14-H ) : 0.9903 B( 9-C , 15-H ) : 0.9518 B( 9-C , 16-H ) : 0.9767 +B( 9-C , 17-H ) : 0.9517 B( 12-H , 13-C ) : 0.9783 B( 13-C , 18-H ) : 0.9492 +B( 13-C , 19-H ) : 0.9491 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 19 min 4 sec + +Total time .... 1144.366 sec +Sum of individual times .... 1100.420 sec ( 96.2%) + +SCF preparation .... 0.347 sec ( 0.0%) +Fock matrix formation .... 1080.402 sec ( 94.4%) + Startup .... 0.343 sec ( 0.0% of F) + Split-RI-J .... 741.555 sec ( 68.6% of F) + XC integration .... 379.635 sec ( 35.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 27.378 sec ( 7.2% of XC) + Density eval. .... 153.560 sec ( 40.4% of XC) + XC-Functional eval. .... 2.615 sec ( 0.7% of XC) + XC-Potential eval. .... 194.724 sec ( 51.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.183 sec ( 0.1%) +Total Energy calculation .... 0.222 sec ( 0.0%) +Population analysis .... 0.526 sec ( 0.0%) +Orbital Transformation .... 1.863 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 8.809 sec ( 0.8%) +SOSCF solution .... 7.068 sec ( 0.6%) +Finished LeanSCF after 1144.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 496.0 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 21 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.4234, -0.2956, -0.0460) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.9 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (476.5 sec) + DFT XC-terms ... done (535.7 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 47 NV=1153 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.6 sec) + Recalculating density on grid ... done ( 11.4 sec) + Calculating the xc-kernel ... done ( 0.3 sec) + Building VXC[dS/dB_ij] ... done (102.7 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (1129.3 sec) + + +Property integrals calculated in 1129.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 639.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -641.456954901903 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... 0.423387 -0.295569 -0.046007 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1200 +Dimension of the CPSCF-problem ... 54191 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.6809e-01 ( 23.2 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.3467e-03 ( 20.2 sec 0/ 3 done) + ITERATION 2: ||err||_max = 3.2643e-05 ( 20.7 sec 3/ 3 done) + +CP-SCF equations solved in 64.1 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 336.1 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +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 ... 0.423387 -0.295569 -0.046007 + +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 ... YES ( 21 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 : -641.4569549019029182 Eh +Basis : AO + X Y Z +Electronic contribution: -4.321038767 2.592191389 0.322976868 +Nuclear contribution : 2.965785338 -2.679143973 -0.237934473 + ----------------------------------------- +Total Dipole Moment : -1.355253429 -0.086952584 0.085042395 + ----------------------------------------- +Magnitude (a.u.) : 1.360700121 +Magnitude (Debye) : 3.458624845 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.039132 0.029323 0.016871 +Rotational constants in MHz : 1173.134327 879.083532 505.767867 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.356383 0.108307 -0.000070 +x,y,z [Debye]: 3.447651 0.275295 -0.000178 + + + +Dipole moment calculation done in 0.2 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 46.2 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 330.260 0.667 -2.997 + 0.498 336.922 1.155 + -2.902 1.228 284.352 + +Paramagnetic contribution to the shielding tensor (ppm): + -295.106 -37.604 8.411 + -48.402 -294.890 -0.103 + 8.104 -0.830 -151.097 + +Total shielding tensor (ppm): + 35.154 -36.937 5.415 + -47.903 42.032 1.052 + 5.202 0.398 133.255 + + + Diagonalized sT*s matrix: + + sDSO 334.393 333.006 284.135 iso= 317.178 + sPSO -338.073 -252.461 -150.561 iso= -247.031 + --------------- --------------- --------------- + Total -3.679 80.545 133.575 iso= 70.147 + + Orientation: + X 0.6858139 -0.7250364 0.0630997 + Y 0.7272403 0.6860565 -0.0211666 + Z -0.0279434 0.0604050 0.9977827 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.879 -0.155 -2.564 + -2.909 259.866 0.949 + -2.698 0.661 226.081 + +Paramagnetic contribution to the shielding tensor (ppm): + -223.312 -43.885 2.943 + -34.491 -294.400 -0.640 + 3.204 0.133 -162.131 + +Total shielding tensor (ppm): + 43.568 -44.040 0.380 + -37.399 -34.534 0.310 + 0.506 0.795 63.950 + + + Diagonalized sT*s matrix: + + sDSO 261.435 265.489 225.902 iso= 250.942 + sPSO -302.307 -215.598 -161.938 iso= -226.614 + --------------- --------------- --------------- + Total -40.872 49.892 63.964 iso= 24.328 + + Orientation: + X 0.6595104 0.7495223 0.0571168 + Y 0.7511747 -0.6599761 -0.0129688 + Z -0.0279753 -0.0514577 0.9982833 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 336.838 0.710 -2.838 + -3.487 331.644 1.105 + -2.969 0.648 292.229 + +Paramagnetic contribution to the shielding tensor (ppm): + -220.515 38.161 6.320 + 34.177 -278.402 -5.249 + 6.360 -5.288 -134.483 + +Total shielding tensor (ppm): + 116.323 38.871 3.482 + 30.690 53.242 -4.145 + 3.391 -4.640 157.746 + + + Diagonalized sT*s matrix: + + sDSO 333.767 334.918 292.025 iso= 320.237 + sPSO -296.125 -203.310 -133.965 iso= -211.133 + --------------- --------------- --------------- + Total 37.643 131.609 158.060 iso= 109.104 + + Orientation: + X -0.4272410 0.9017608 0.0655169 + Y 0.9029570 0.4292635 -0.0200371 + Z 0.0461927 -0.0505983 0.9976503 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.924 0.163 -2.036 + 0.269 266.478 0.891 + -2.073 0.895 225.078 + +Paramagnetic contribution to the shielding tensor (ppm): + -319.530 4.136 11.244 + 10.210 -214.953 -2.199 + 11.475 -1.788 -145.475 + +Total shielding tensor (ppm): + -62.606 4.299 9.208 + 10.479 51.525 -1.308 + 9.402 -0.893 79.603 + + + Diagonalized sT*s matrix: + + sDSO 266.143 257.410 224.926 iso= 249.493 + sPSO -220.875 -314.379 -144.704 iso= -226.653 + --------------- --------------- --------------- + Total 45.267 -56.968 80.222 iso= 22.840 + + Orientation: + X -0.1762658 -0.9821517 0.0656382 + Y 0.9837910 -0.1780069 -0.0216504 + Z 0.0329480 0.0607581 0.9976086 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.035 2.592 -1.521 + 4.485 260.601 0.140 + -1.497 0.243 244.084 + +Paramagnetic contribution to the shielding tensor (ppm): + -241.506 3.426 8.316 + -2.147 -214.490 -2.070 + 8.251 -2.350 -114.622 + +Total shielding tensor (ppm): + 26.529 6.018 6.795 + 2.338 46.111 -1.930 + 6.754 -2.107 129.462 + + + Diagonalized sT*s matrix: + + sDSO 266.671 262.070 243.979 iso= 257.573 + sPSO -241.457 -215.124 -114.037 iso= -190.206 + --------------- --------------- --------------- + Total 25.214 46.946 129.942 iso= 67.367 + + Orientation: + X -0.9819675 0.1776594 0.0646297 + Y 0.1766784 0.9840523 -0.0206371 + Z 0.0672654 0.0088463 0.9976959 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.872 -1.326 -2.085 + -4.451 257.009 0.659 + -2.063 0.570 235.090 + +Paramagnetic contribution to the shielding tensor (ppm): + -295.476 25.461 11.090 + -1.344 -248.921 -2.218 + 10.460 -3.965 -133.238 + +Total shielding tensor (ppm): + -28.604 24.135 9.005 + -5.795 8.088 -1.559 + 8.396 -3.395 101.852 + + + Diagonalized sT*s matrix: + + sDSO 258.377 265.647 234.947 iso= 252.990 + sPSO -256.953 -288.201 -132.480 iso= -225.878 + --------------- --------------- --------------- + Total 1.423 -22.554 102.467 iso= 27.112 + + Orientation: + X 0.6517514 -0.7556641 0.0647452 + Y 0.7579302 0.6520489 -0.0193402 + Z -0.0276023 0.0616773 0.9977144 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 333.838 0.619 -0.540 + 3.516 331.733 -0.084 + -0.412 -0.041 325.680 + +Paramagnetic contribution to the shielding tensor (ppm): + -279.392 58.748 9.044 + 59.641 -288.643 -6.558 + 9.064 -6.552 -159.230 + +Total shielding tensor (ppm): + 54.446 59.367 8.503 + 63.157 43.090 -6.642 + 8.652 -6.592 166.450 + + + Diagonalized sT*s matrix: + + sDSO 330.614 334.985 325.653 iso= 330.417 + sPSO -343.956 -224.801 -158.508 iso= -242.422 + --------------- --------------- --------------- + Total -13.342 110.184 167.145 iso= 87.996 + + Orientation: + X -0.6586039 0.7497138 0.0645763 + Y 0.7501582 0.6608915 -0.0220258 + Z 0.0591909 -0.0339361 0.9976697 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.758 -0.101 -0.724 + 0.799 269.529 0.361 + -0.783 0.423 248.929 + +Paramagnetic contribution to the shielding tensor (ppm): + -270.648 -36.319 7.716 + -12.210 -239.144 -1.218 + 8.370 0.331 -141.522 + +Total shielding tensor (ppm): + -10.889 -36.421 6.992 + -11.411 30.384 -0.857 + 7.586 0.754 107.407 + + + Diagonalized sT*s matrix: + + sDSO 259.800 269.548 248.868 iso= 259.405 + sPSO -269.442 -240.890 -140.982 iso= -217.105 + --------------- --------------- --------------- + Total -9.642 28.658 107.886 iso= 42.301 + + Orientation: + X -0.9971940 0.0357327 0.0657819 + Y 0.0344298 0.9991899 -0.0208344 + Z 0.0664731 0.0185111 0.9976165 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 347.571 -4.097 -0.764 + -17.871 325.233 0.815 + -1.022 0.056 337.018 + +Paramagnetic contribution to the shielding tensor (ppm): + -533.524 9.925 27.339 + 42.780 -380.273 -8.102 + 28.144 -6.049 -118.526 + +Total shielding tensor (ppm): + -185.954 5.827 26.576 + 24.909 -55.039 -7.287 + 27.122 -5.992 218.492 + + + Diagonalized sT*s matrix: + + sDSO 323.665 349.204 336.954 iso= 336.608 + sPSO -377.179 -538.569 -116.575 iso= -344.108 + --------------- --------------- --------------- + Total -53.514 -189.365 220.379 iso= -7.500 + + Orientation: + X 0.0785584 -0.9946144 0.0676073 + Y 0.9967955 0.0773427 -0.0204190 + Z 0.0150801 0.0689948 0.9975030 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 243.467 5.713 -0.686 + -4.382 262.959 1.094 + -0.973 0.296 229.290 + +Paramagnetic contribution to the shielding tensor (ppm): + -118.160 -8.727 1.799 + 1.168 -88.759 -0.231 + 2.083 0.569 -85.760 + +Total shielding tensor (ppm): + 125.307 -3.014 1.113 + -3.214 174.200 0.863 + 1.109 0.865 143.530 + + + Diagonalized sT*s matrix: + + sDSO 243.676 229.226 262.814 iso= 245.238 + sPSO -118.640 -85.643 -88.396 iso= -97.560 + --------------- --------------- --------------- + Total 125.036 143.583 174.418 iso= 147.679 + + Orientation: + X 0.9959363 0.0643424 -0.0630158 + Y 0.0645211 -0.0215901 0.9976828 + Z -0.0628328 0.9976943 0.0256538 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 420.034 -12.624 -2.794 + -12.411 400.265 1.248 + -2.648 1.221 381.373 + +Paramagnetic contribution to the shielding tensor (ppm): + -641.122 67.433 37.315 + 84.072 -526.015 -14.669 + 37.234 -13.575 -80.597 + +Total shielding tensor (ppm): + -221.088 54.809 34.521 + 71.660 -125.751 -13.422 + 34.586 -12.354 300.776 + + + Diagonalized sT*s matrix: + + sDSO 394.206 426.291 381.175 iso= 400.557 + sPSO -488.567 -681.222 -77.945 iso= -415.911 + --------------- --------------- --------------- + Total -94.361 -254.931 303.230 iso= -15.354 + + Orientation: + X 0.4224118 -0.9043657 0.0607528 + Y 0.9063711 0.4220181 -0.0198036 + Z -0.0077291 0.0634299 0.9979564 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 399.002 -2.757 -0.744 + 0.846 425.175 0.662 + -0.752 0.935 387.854 + +Paramagnetic contribution to the shielding tensor (ppm): + -536.836 68.394 32.546 + 35.943 -747.876 -17.640 + 31.894 -19.309 -53.872 + +Total shielding tensor (ppm): + -137.834 65.638 31.802 + 36.789 -322.701 -16.978 + 31.142 -18.374 333.982 + + + Diagonalized sT*s matrix: + + sDSO 399.947 389.542 422.542 iso= 404.010 + sPSO -526.211 -84.900 -727.473 iso= -446.195 + --------------- --------------- --------------- + Total -126.265 304.642 -304.931 iso= -42.184 + + Orientation: + X 0.9723982 0.1112397 -0.2051036 + Y 0.2261342 -0.2327143 0.9458897 + Z -0.0574899 0.9661624 0.2514461 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.780 -1.223 -0.369 + 4.548 38.097 0.069 + -0.220 0.438 23.771 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.833 1.669 -0.076 + -5.360 -7.729 0.222 + -0.245 -0.203 -3.001 + +Total shielding tensor (ppm): + 27.947 0.446 -0.445 + -0.812 30.367 0.291 + -0.466 0.235 20.770 + + + Diagonalized sT*s matrix: + + sDSO 23.745 29.182 37.721 iso= 30.216 + sPSO -3.011 -1.222 -7.331 iso= -3.855 + --------------- --------------- --------------- + Total 20.735 27.960 30.390 iso= 26.362 + + Orientation: + X 0.0624532 -0.9938817 0.0910981 + Y -0.0258546 -0.0928567 -0.9953437 + Z 0.9977130 0.0598071 -0.0314956 + + -------------- + Nucleus 13C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 255.901 3.331 -1.556 + 14.896 251.712 -0.467 + -1.137 0.219 232.073 + +Paramagnetic contribution to the shielding tensor (ppm): + -97.951 18.085 1.895 + 7.062 -113.215 -1.225 + 1.486 -1.922 -77.019 + +Total shielding tensor (ppm): + 157.950 21.416 0.339 + 21.958 138.498 -1.692 + 0.350 -1.704 155.054 + + + Diagonalized sT*s matrix: + + sDSO 244.671 231.988 263.026 iso= 246.562 + sPSO -120.300 -76.873 -91.011 iso= -96.062 + --------------- --------------- --------------- + Total 124.371 155.115 172.016 iso= 150.500 + + Orientation: + X -0.5414040 0.0599704 -0.8386210 + Y 0.8391208 -0.0237615 -0.5434259 + Z 0.0525164 0.9979173 0.0374578 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.219 2.381 -1.709 + 1.803 26.217 0.108 + -1.777 0.058 15.652 + +Paramagnetic contribution to the shielding tensor (ppm): + -16.825 -0.699 1.312 + -1.773 -1.036 0.002 + 1.354 -0.055 4.161 + +Total shielding tensor (ppm): + 26.394 1.682 -0.397 + 0.030 25.181 0.110 + -0.423 0.003 19.814 + + + Diagonalized sT*s matrix: + + sDSO 15.538 28.248 41.302 iso= 28.363 + sPSO 4.248 -3.498 -14.449 iso= -4.567 + --------------- --------------- --------------- + Total 19.786 24.750 26.852 iso= 23.796 + + Orientation: + X 0.0646609 -0.4660689 -0.8823825 + Y -0.0206742 0.8834174 -0.4681305 + Z 0.9976931 0.0485123 0.0474870 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 23.712 -5.215 -5.288 + -4.814 29.641 6.946 + -6.483 8.304 28.688 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.880 4.526 3.266 + 2.993 -0.026 -3.218 + 3.287 -3.939 0.047 + +Total shielding tensor (ppm): + 25.593 -0.689 -2.022 + -1.822 29.615 3.729 + -3.197 4.365 28.735 + + + Diagonalized sT*s matrix: + + sDSO 20.088 21.838 40.116 iso= 27.347 + sPSO 3.769 4.149 -6.016 iso= 0.634 + --------------- --------------- --------------- + Total 23.857 25.987 34.099 iso= 27.981 + + Orientation: + X -0.7282310 0.6073546 -0.3174901 + Y 0.2673526 0.6783245 0.6843964 + Z -0.6310326 -0.4135169 0.6563548 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.286 7.876 -0.561 + 2.712 35.133 0.207 + -0.687 -0.151 21.297 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.587 -6.675 0.032 + -0.178 -5.266 -0.158 + 0.193 0.293 -0.544 + +Total shielding tensor (ppm): + 29.699 1.200 -0.530 + 2.534 29.867 0.049 + -0.494 0.142 20.754 + + + Diagonalized sT*s matrix: + + sDSO 21.257 28.932 39.527 iso= 29.906 + sPSO -0.537 -0.992 -7.868 iso= -3.132 + --------------- --------------- --------------- + Total 20.720 27.941 31.659 iso= 26.773 + + Orientation: + X 0.0617088 -0.7104301 -0.7010572 + Y -0.0229295 0.7012013 -0.7125945 + Z 0.9978308 0.0600482 0.0269805 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.179 -6.431 5.397 + -5.882 30.281 -6.108 + 6.648 -7.561 26.647 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.069 5.105 -3.139 + 3.483 -0.331 2.689 + -3.267 3.357 1.126 + +Total shielding tensor (ppm): + 26.248 -1.326 2.258 + -2.399 29.950 -3.419 + 3.381 -4.204 27.773 + + + Diagonalized sT*s matrix: + + sDSO 20.135 21.852 40.119 iso= 27.369 + sPSO 3.739 4.113 -5.987 iso= 0.621 + --------------- --------------- --------------- + Total 23.874 25.965 34.132 iso= 27.990 + + Orientation: + X -0.6481572 0.6529432 0.3918640 + Y 0.2380062 0.6625095 -0.7102353 + Z 0.7233570 0.3670780 0.5848148 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.063 2.005 -8.741 + 1.567 21.123 -0.166 + -10.577 0.218 29.144 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.815 -0.981 4.652 + 0.425 5.093 -0.390 + 4.925 -0.383 0.708 + +Total shielding tensor (ppm): + 29.249 1.024 -4.089 + 1.992 26.217 -0.556 + -5.652 -0.164 29.852 + + + Diagonalized sT*s matrix: + + sDSO 20.171 21.956 40.203 iso= 27.443 + sPSO 4.096 4.465 -5.574 iso= 0.996 + --------------- --------------- --------------- + Total 24.267 26.422 34.628 iso= 28.439 + + Orientation: + X 0.6830153 -0.2184654 -0.6969669 + Y -0.4330927 -0.8895111 -0.1456045 + Z 0.5881503 -0.4013014 0.7021655 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.501 1.483 8.056 + 1.053 21.255 -0.424 + 9.906 -0.803 26.689 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.019 -0.678 -4.017 + 0.722 4.963 0.568 + -4.247 0.661 1.878 + +Total shielding tensor (ppm): + 30.482 0.805 4.039 + 1.775 26.218 0.144 + 5.659 -0.142 28.568 + + + Diagonalized sT*s matrix: + + sDSO 20.214 22.078 40.153 iso= 27.482 + sPSO 4.017 4.375 -5.569 iso= 0.941 + --------------- --------------- --------------- + Total 24.231 26.452 34.584 iso= 28.423 + + Orientation: + X 0.5995420 -0.1672133 0.7826807 + Y -0.3994544 -0.9099367 0.1115859 + Z -0.6935312 0.3795457 0.6123394 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.403 -7.989 -0.561 + -6.757 40.939 0.752 + -0.541 0.839 23.892 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.173 6.780 0.107 + 5.640 -13.980 -0.465 + 0.095 -0.555 -7.257 + +Total shielding tensor (ppm): + 23.231 -1.210 -0.454 + -1.117 26.959 0.287 + -0.446 0.284 16.635 + + + Diagonalized sT*s matrix: + + sDSO 23.842 27.294 44.098 iso= 31.745 + sPSO -7.242 -4.376 -16.791 iso= -9.470 + --------------- --------------- --------------- + Total 16.600 22.917 27.307 iso= 22.275 + + Orientation: + X 0.0642081 -0.9586836 0.2771338 + Y -0.0204048 -0.2789100 -0.9601004 + Z 0.9977279 0.0559914 -0.0374700 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 70.147 95.142 + 1 C 24.328 59.454 + 2 N 109.104 73.434 + 3 C 22.840 86.073 + 4 C 67.367 93.862 + 5 C 27.112 113.032 + 6 N 87.996 118.724 + 7 C 42.301 98.378 + 8 N -7.500 341.818 + 9 C 147.679 40.109 + 10 O -15.354 477.876 + 11 O -42.184 -394.120 + 12 H 26.362 6.043 + 13 C 150.500 32.273 + 14 H 23.796 4.584 + 15 H 27.981 9.178 + 16 H 26.773 7.329 + 17 H 27.990 9.213 + 18 H 28.439 9.284 + 19 H 28.423 9.243 + 20 H 22.275 7.549 + + +NMR shielding tensor and spin rotation calculation done in 46.2 sec + +Maximum memory used throughout the entire PROP-calculation: 289.5 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_nmr.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. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 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 ... 2419.480 sec (= 40.325 min) +Startup calculation ... 16.431 sec (= 0.274 min) 0.7 % +SCF iterations ... 1157.340 sec (= 19.289 min) 47.8 % +Property integrals ... 1130.174 sec (= 18.836 min) 46.7 % +SCF Response ... 68.729 sec (= 1.145 min) 2.8 % +Property calculations ... 46.807 sec (= 0.780 min) 1.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 40 minutes 19 seconds 991 msec diff --git a/Kaffee/theophylline/orca_opt.out b/Kaffee/theophylline/orca_opt.out new file mode 100644 index 0000000..b945e85 --- /dev/null +++ b/Kaffee/theophylline/orca_opt.out @@ -0,0 +1,13352 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 11:36:37 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 27058 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> * xyzfile 0 1 orca.xyz +| 3> +| 4> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 63 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 105 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,N 0) 1.4456 0.456164 + 2. B(N 2,C 1) 1.4427 0.461082 + 3. B(C 3,N 0) 1.4419 0.462485 + 4. B(C 4,C 3) 1.4528 0.496113 + 5. B(C 5,C 4) 1.4001 0.601949 + 6. B(C 5,N 2) 1.4137 0.513013 + 7. B(N 6,C 4) 1.4115 0.517159 + 8. B(C 7,N 6) 1.3881 0.563496 + 9. B(N 8,C 7) 1.3588 0.627452 + 10. B(N 8,C 5) 1.3914 0.556732 + 11. B(C 9,N 2) 1.4768 0.406793 + 12. B(O 10,C 1) 1.2235 1.031616 + 13. B(O 11,C 3) 1.2221 1.036862 + 14. B(C 13,H 12) 1.0985 0.349069 + 15. B(C 13,N 0) 1.4826 0.398263 + 16. B(H 14,C 7) 1.0944 0.354323 + 17. B(H 15,C 9) 1.0986 0.348919 + 18. B(H 16,C 9) 1.0979 0.349765 + 19. B(H 17,C 9) 1.0993 0.347999 + 20. B(H 18,C 13) 1.0988 0.348652 + 21. B(H 19,C 13) 1.0987 0.348763 + 22. B(H 20,N 6) 1.1511 0.257709 + 23. A(C 1,N 0,C 13) 117.5597 0.375454 + 24. A(C 1,N 0,C 3) 121.8642 0.385312 + 25. A(C 3,N 0,C 13) 119.0795 0.376347 + 26. A(N 2,C 1,O 10) 119.6768 0.445176 + 27. A(N 0,C 1,N 2) 120.0932 0.385109 + 28. A(N 0,C 1,O 10) 120.0642 0.444312 + 29. A(C 1,N 2,C 9) 119.2941 0.377530 + 30. A(C 5,N 2,C 9) 119.4465 0.384585 + 31. A(C 1,N 2,C 5) 115.4596 0.393086 + 32. A(N 0,C 3,C 4) 113.8560 0.393502 + 33. A(C 4,C 3,O 11) 126.1818 0.454552 + 34. A(N 0,C 3,O 11) 119.9556 0.445830 + 35. A(C 3,C 4,N 6) 131.2808 0.401301 + 36. A(C 3,C 4,C 5) 123.2739 0.414901 + 37. A(C 5,C 4,N 6) 105.4453 0.415273 + 38. A(N 2,C 5,C 4) 122.5591 0.414679 + 39. A(C 4,C 5,N 8) 109.5687 0.420764 + 40. A(N 2,C 5,N 8) 127.7964 0.406341 + 41. A(C 4,N 6,H 20) 124.0081 0.319177 + 42. A(C 4,N 6,C 7) 108.1341 0.407790 + 43. A(C 7,N 6,H 20) 127.8574 0.323691 + 44. A(N 6,C 7,N 8) 109.4483 0.422048 + 45. A(N 8,C 7,H 14) 124.0932 0.350487 + 46. A(N 6,C 7,H 14) 126.4579 0.344201 + 47. A(C 5,N 8,C 7) 107.4023 0.421139 + 48. A(H 16,C 9,H 17) 108.6322 0.287968 + 49. A(H 15,C 9,H 17) 108.3496 0.287859 + 50. A(N 2,C 9,H 17) 112.1626 0.325092 + 51. A(H 15,C 9,H 16) 108.4702 0.288087 + 52. A(N 2,C 9,H 16) 109.7403 0.325363 + 53. A(N 2,C 9,H 15) 109.4054 0.325233 + 54. A(N 0,C 13,H 18) 110.2699 0.324062 + 55. A(N 0,C 13,H 12) 110.1960 0.324126 + 56. A(H 18,C 13,H 19) 108.5054 0.287923 + 57. A(H 12,C 13,H 19) 108.6108 0.287977 + 58. A(N 0,C 13,H 19) 111.1524 0.324079 + 59. A(H 12,C 13,H 18) 108.0237 0.287963 + 60. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 + 61. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 + 62. D(O 10,C 1,N 0,C 13) 0.3199 0.016390 + 63. D(N 2,C 1,N 0,C 13) -174.9850 0.016390 + 64. D(C 9,N 2,C 1,N 0) -172.5657 0.016749 + 65. D(C 9,N 2,C 1,O 10) 12.1112 0.016749 + 66. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 + 67. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 + 68. D(O 11,C 3,N 0,C 13) 5.8477 0.016852 + 69. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 + 70. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 + 71. D(C 4,C 3,N 0,C 13) -175.0314 0.016852 + 72. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 + 73. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 + 74. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 + 75. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 + 76. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 + 77. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 + 78. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 + 79. D(N 8,C 5,N 2,C 9) -18.4552 0.020844 + 80. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 + 81. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 + 82. D(C 4,C 5,N 2,C 9) 165.0503 0.020844 + 83. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 + 84. D(H 20,N 6,C 4,C 5) -179.4123 0.021195 + 85. D(H 20,N 6,C 4,C 3) 0.6713 0.021195 + 86. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 + 87. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 + 88. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 + 89. D(N 8,C 7,N 6,H 20) 179.4580 0.025377 + 90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 + 91. D(H 14,C 7,N 6,H 20) -0.2589 0.025377 + 92. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 + 93. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 + 94. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 + 95. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 + 96. D(H 17,C 9,N 2,C 1) 69.6344 0.014120 + 97. D(H 16,C 9,N 2,C 5) 38.5004 0.014120 + 98. D(H 16,C 9,N 2,C 1) -169.5226 0.014120 + 99. D(H 15,C 9,N 2,C 5) 157.3997 0.014120 + 100. D(H 15,C 9,N 2,C 1) -50.6232 0.014120 + 101. D(H 19,C 13,N 0,C 1) -80.4890 0.013545 + 102. D(H 18,C 13,N 0,C 3) -153.7990 0.013545 + 103. D(H 18,C 13,N 0,C 1) 39.8878 0.013545 + 104. D(H 12,C 13,N 0,C 3) -34.6359 0.013545 + 105. D(H 12,C 13,N 0,C 1) 159.0509 0.013545 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 105 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.580800 0.702700 -0.227900 + C 1.706200 -0.737400 -0.212600 + N 0.534000 -1.567100 -0.350300 + C 0.323100 1.360000 0.027400 + C -0.812300 0.455300 0.081700 + C -0.696700 -0.932200 -0.066200 + N -2.188600 0.699000 0.278300 + C -2.851200 -0.520500 0.253200 + N -1.953700 -1.518800 0.042600 + C 0.656800 -3.027400 -0.167500 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + H 2.643100 2.513000 -0.579300 + C 2.830100 1.500400 -0.196800 + H -3.927100 -0.678700 0.376200 + H 1.482300 -3.404600 -0.786500 + H -0.270800 -3.520400 -0.486800 + H 0.856700 -3.299000 0.878800 + H 3.595900 1.033300 -0.831400 + H 3.224900 1.579100 0.825500 + H -2.642251 1.746520 0.426152 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669 + 1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756 + 2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971 + 3 C 6.0000 0 12.011 0.610571 2.570028 0.051778 + 4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391 + 5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100 + 6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911 + 7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479 + 8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502 + 9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529 + 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 + 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 + 12 H 1.0000 0 1.008 4.994735 4.748882 -1.094718 + 13 C 6.0000 0 12.011 5.348114 2.835345 -0.371898 + 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 + 15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270 + 16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919 + 17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 + 18 H 1.0000 0 1.008 6.795266 1.952654 -1.571118 + 19 H 1.0000 0 1.008 6.094178 2.984067 1.559969 + 20 H 1.0000 0 1.008 -4.993132 3.300444 0.805310 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.445630402281 0.00000000 0.00000000 + N 2 1 0 1.442711412584 120.09319559 0.00000000 + C 1 2 3 1.441884416311 121.86418049 19.10701699 + C 4 1 2 1.452777938984 113.85604766 350.66936348 + C 5 4 1 1.400140714357 123.27386094 1.52279710 + N 5 4 1 1.411468363089 131.28083079 181.42635102 + C 7 5 4 1.388109873173 108.13414035 180.45832195 + N 8 7 5 1.358845649807 109.44825229 359.68163997 + C 3 2 1 1.476811352204 119.29410346 187.43429542 + O 2 1 3 1.223498348998 120.06417376 175.30490446 + O 4 1 2 1.222117625272 119.95556043 171.54853194 + H 1 2 3 2.128179818530 143.69022246 202.02215365 + C 13 1 2 1.098468939024 40.82951095 327.63681908 + H 8 7 5 1.094402599595 126.45793862 179.96476547 + H 10 3 2 1.098585950211 109.40538202 309.37676050 + H 10 3 2 1.097926796285 109.74031442 190.47741752 + H 10 3 2 1.099304443728 112.16255185 69.63441972 + H 14 13 1 1.098794434824 108.02369305 120.52252180 + H 14 13 1 1.098707431485 108.61077067 238.02314338 + H 7 5 4 1.151068029745 124.00809450 0.67132814 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.731845551182 0.00000000 0.00000000 + N 2 1 0 2.726329460066 120.09319559 0.00000000 + C 1 2 3 2.724766663596 121.86418049 19.10701699 + C 4 1 2 2.745352438083 113.85604766 350.66936348 + C 5 4 1 2.645882499088 123.27386094 1.52279710 + N 5 4 1 2.667288652932 131.28083079 181.42635102 + C 7 5 4 2.623147504089 108.13414035 180.45832195 + N 8 7 5 2.567846136406 109.44825229 359.68163997 + C 3 2 1 2.790769007132 119.29410346 187.43429542 + O 2 1 3 2.312076804910 120.06417376 175.30490446 + O 4 1 2 2.309467615202 119.95556043 171.54853194 + H 1 2 3 4.021677020761 143.69022246 202.02215365 + C 13 1 2 2.075805461374 40.82951095 327.63681908 + H 8 7 5 2.068121193486 126.45793862 179.96476547 + H 10 3 2 2.076026580472 109.40538202 309.37676050 + H 10 3 2 2.074780960072 109.74031442 190.47741752 + H 10 3 2 2.077384336448 112.16255185 69.63441972 + H 14 13 1 2.076420559294 108.02369305 120.52252180 + H 14 13 1 2.076256146810 108.61077067 238.02314338 + H 7 5 4 2.175203337731 124.00809450 0.67132814 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4585 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11693 + la=0 lb=0: 1343 shell pairs + la=1 lb=0: 1650 shell pairs + la=1 lb=1: 532 shell pairs + la=2 lb=0: 602 shell pairs + la=2 lb=1: 380 shell pairs + la=2 lb=2: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 800.086897121160 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.651e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103982 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4952 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 43.7 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 800.0868971212 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.3 sec) +Making the grid ... done ( 0.3 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 93.998917853 + EX = -80.560152640 + EC = -3.174356502 + EX+EC = -83.734509142 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 15.5 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.5357066589742772 0.00e+00 4.67e-03 1.53e-01 2.61e-01 0.700 1.8 + 2 -639.7054564510826822 -1.70e-01 2.34e-03 7.44e-02 6.79e-02 0.700 1.8 + ***Turning on AO-DIIS*** + 3 -639.7461991570414739 -4.07e-02 7.76e-04 1.45e-02 3.31e-02 0.700 1.9 + 4 -639.7799446505835022 -3.37e-02 1.26e-03 2.67e-02 3.44e-02 0.000 1.8 + 5 -639.8606790968249243 -8.07e-02 3.94e-04 8.44e-03 1.29e-02 0.000 1.9 + 6 -639.8617772944562603 -1.10e-03 1.65e-04 4.97e-03 4.71e-03 0.000 1.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -639.8619172761677873 -1.40e-04 6.48e-05 1.68e-03 1.84e-03 1.6 + *** Restarting incremental Fock matrix formation *** + 8 -639.8619371544546084 -1.99e-05 5.59e-05 1.45e-03 1.71e-04 1.9 + 9 -639.8619363401953706 8.14e-07 2.40e-05 9.08e-04 3.59e-04 1.4 + 10 -639.8619395802020335 -3.24e-06 2.56e-05 6.98e-04 1.53e-04 1.3 + 11 -639.8619384104545134 1.17e-06 1.55e-05 4.79e-04 1.98e-04 1.3 + 12 -639.8619402400913714 -1.83e-06 1.22e-05 2.81e-04 4.82e-05 1.6 + 13 -639.8619401337728050 1.06e-07 6.92e-06 1.87e-04 6.50e-05 1.6 + 14 -639.8619403566613073 -2.23e-07 5.76e-06 2.06e-04 1.92e-05 1.6 + 15 -639.8619402849803919 7.17e-08 3.83e-06 1.30e-04 3.04e-05 1.5 + 16 -639.8619403800548753 -9.51e-08 1.15e-06 3.50e-05 4.02e-06 1.5 + 17 -639.8619403803904788 -3.36e-10 7.55e-07 2.72e-05 9.73e-06 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.86194037850714 Eh -17411.52858 eV + +Components: +Nuclear Repulsion : 800.08689712115984 Eh 21771.47131 eV +Electronic Energy : -1439.94883749966675 Eh -39182.99989 eV +One Electron Energy: -2458.75537055845962 Eh -66906.13508 eV +Two Electron Energy: 1018.80653305879275 Eh 27723.13518 eV + +Virial components: +Potential Energy : -1273.04932852135516 Eh -34641.43337 eV +Kinetic Energy : 633.18738814284814 Eh 17229.90478 eV +Virial Ratio : 2.01054119579866 + +DFT components: +N(Alpha) : 47.000018876985 electrons +N(Beta) : 47.000018876985 electrons +N(Total) : 94.000037753970 electrons +E(X) : -81.620699753502 Eh +E(C) : -3.195303734502 Eh +E(XC) : -84.816003488004 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.3560e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7243e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.5549e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8424e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.7320e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5139e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.734355 -509.7877 + 1 2.0000 -18.734305 -509.7864 + 2 2.0000 -14.087202 -383.3323 + 3 2.0000 -14.061539 -382.6339 + 4 2.0000 -14.053463 -382.4142 + 5 2.0000 -14.001054 -380.9881 + 6 2.0000 -10.028755 -272.8963 + 7 2.0000 -10.005776 -272.2710 + 8 2.0000 -9.982008 -271.6243 + 9 2.0000 -9.976006 -271.4609 + 10 2.0000 -9.947201 -270.6771 + 11 2.0000 -9.937749 -270.4199 + 12 2.0000 -9.932551 -270.2785 + 13 2.0000 -0.964331 -26.2408 + 14 2.0000 -0.941822 -25.6283 + 15 2.0000 -0.929966 -25.3057 + 16 2.0000 -0.865047 -23.5391 + 17 2.0000 -0.834846 -22.7173 + 18 2.0000 -0.786588 -21.4041 + 19 2.0000 -0.706439 -19.2232 + 20 2.0000 -0.652376 -17.7521 + 21 2.0000 -0.634587 -17.2680 + 22 2.0000 -0.580114 -15.7857 + 23 2.0000 -0.573570 -15.6076 + 24 2.0000 -0.545219 -14.8362 + 25 2.0000 -0.531699 -14.4683 + 26 2.0000 -0.483967 -13.1694 + 27 2.0000 -0.457638 -12.4530 + 28 2.0000 -0.439927 -11.9710 + 29 2.0000 -0.433964 -11.8088 + 30 2.0000 -0.409234 -11.1358 + 31 2.0000 -0.405752 -11.0411 + 32 2.0000 -0.400595 -10.9007 + 33 2.0000 -0.395921 -10.7736 + 34 2.0000 -0.378677 -10.3043 + 35 2.0000 -0.369427 -10.0526 + 36 2.0000 -0.350664 -9.5421 + 37 2.0000 -0.348063 -9.4713 + 38 2.0000 -0.343802 -9.3553 + 39 2.0000 -0.340987 -9.2787 + 40 2.0000 -0.292486 -7.9590 + 41 2.0000 -0.252108 -6.8602 + 42 2.0000 -0.251863 -6.8535 + 43 2.0000 -0.241185 -6.5630 + 44 2.0000 -0.228376 -6.2144 + 45 2.0000 -0.213196 -5.8013 + 46 2.0000 -0.198775 -5.4090 + 47 0.0000 -0.069514 -1.8916 + 48 0.0000 -0.021637 -0.5888 + 49 0.0000 -0.014344 -0.3903 + 50 0.0000 -0.011006 -0.2995 + 51 0.0000 0.051052 1.3892 + 52 0.0000 0.058914 1.6031 + 53 0.0000 0.066262 1.8031 + 54 0.0000 0.069924 1.9027 + 55 0.0000 0.078288 2.1303 + 56 0.0000 0.095476 2.5980 + 57 0.0000 0.102362 2.7854 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.336556 + 1 C : 0.238315 + 2 N : -0.278526 + 3 C : 0.166966 + 4 C : -0.046208 + 5 C : 0.098082 + 6 N : -0.146313 + 7 C : 0.139239 + 8 N : -0.194805 + 9 C : 0.101141 + 10 O : -0.216949 + 11 O : -0.188713 + 12 H : 0.054551 + 13 C : 0.104671 + 14 H : 0.046214 + 15 H : 0.055193 + 16 H : 0.057253 + 17 H : 0.046628 + 18 H : 0.054106 + 19 H : 0.048973 + 20 H : 0.196738 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.492702 s : 3.492702 + pz : 1.577427 p : 3.821632 + px : 1.151625 + py : 1.092580 + dz2 : 0.002333 d : 0.022222 + dxz : 0.003667 + dyz : 0.003102 + dx2y2 : 0.007630 + dxy : 0.005489 + + 1 C s : 3.008430 s : 3.008430 + pz : 0.915586 p : 2.634815 + px : 0.864423 + py : 0.854806 + dz2 : 0.006665 d : 0.118440 + dxz : 0.022808 + dyz : 0.014134 + dx2y2 : 0.039538 + dxy : 0.035295 + + 2 N s : 3.457571 s : 3.457571 + pz : 1.581476 p : 3.796200 + px : 1.089287 + py : 1.125436 + dz2 : 0.002549 d : 0.024756 + dxz : 0.004165 + dyz : 0.004344 + dx2y2 : 0.005386 + dxy : 0.008313 + + 3 C s : 2.998544 s : 2.998544 + pz : 0.897523 p : 2.726664 + px : 0.925865 + py : 0.903276 + dz2 : 0.006609 d : 0.107826 + dxz : 0.009453 + dyz : 0.024021 + dx2y2 : 0.021767 + dxy : 0.045976 + + 4 C s : 3.091701 s : 3.091701 + pz : 1.152437 p : 2.907547 + px : 0.837627 + py : 0.917484 + dz2 : 0.004691 d : 0.046960 + dxz : 0.009347 + dyz : 0.005829 + dx2y2 : 0.015394 + dxy : 0.011699 + + 5 C s : 3.037629 s : 3.037629 + pz : 1.014348 p : 2.794133 + px : 0.818968 + py : 0.960817 + dz2 : 0.005764 d : 0.070156 + dxz : 0.014622 + dyz : 0.009188 + dx2y2 : 0.021660 + dxy : 0.018920 + + 6 N s : 3.439390 s : 3.439390 + pz : 1.510233 p : 3.685370 + px : 1.119403 + py : 1.055733 + dz2 : 0.002036 d : 0.021554 + dxz : 0.005170 + dyz : 0.002593 + dx2y2 : 0.006095 + dxy : 0.005661 + + 7 C s : 3.114370 s : 3.114370 + pz : 1.018669 p : 2.684164 + px : 0.864791 + py : 0.800705 + dz2 : 0.004672 d : 0.062226 + dxz : 0.005184 + dyz : 0.012734 + dx2y2 : 0.022226 + dxy : 0.017410 + + 8 N s : 3.572878 s : 3.572878 + pz : 1.203106 p : 3.595643 + px : 0.974731 + py : 1.417806 + dz2 : 0.003178 d : 0.026284 + dxz : 0.003779 + dyz : 0.004918 + dx2y2 : 0.005071 + dxy : 0.009339 + + 9 C s : 3.000899 s : 3.000899 + pz : 1.040627 p : 2.863763 + px : 1.040623 + py : 0.782514 + dz2 : 0.007100 d : 0.034197 + dxz : 0.003883 + dyz : 0.008215 + dx2y2 : 0.009737 + dxy : 0.005262 + + 10 O s : 3.753938 s : 3.753938 + pz : 1.431989 p : 4.445725 + px : 1.370915 + py : 1.642821 + dz2 : 0.001949 d : 0.017286 + dxz : 0.004458 + dyz : 0.001007 + dx2y2 : 0.004741 + dxy : 0.005131 + + 11 O s : 3.716835 s : 3.716835 + pz : 1.415245 p : 4.454717 + px : 1.721985 + py : 1.317487 + dz2 : 0.001994 d : 0.017161 + dxz : 0.000079 + dyz : 0.005353 + dx2y2 : 0.005855 + dxy : 0.003881 + + 12 H s : 0.922040 s : 0.922040 + pz : 0.006432 p : 0.023409 + px : 0.004233 + py : 0.012744 + + 13 C s : 2.998820 s : 2.998820 + pz : 1.045933 p : 2.862996 + px : 0.849294 + py : 0.967769 + dz2 : 0.006237 d : 0.033514 + dxz : 0.008390 + dyz : 0.004023 + dx2y2 : 0.005953 + dxy : 0.008910 + + 14 H s : 0.931481 s : 0.931481 + pz : 0.005471 p : 0.022304 + px : 0.014589 + py : 0.002245 + + 15 H s : 0.921908 s : 0.921908 + pz : 0.008040 p : 0.022900 + px : 0.010994 + py : 0.003865 + + 16 H s : 0.919588 s : 0.919588 + pz : 0.006166 p : 0.023159 + px : 0.012262 + py : 0.004731 + + 17 H s : 0.930501 s : 0.930501 + pz : 0.013264 p : 0.022871 + px : 0.006099 + py : 0.003508 + + 18 H s : 0.922748 s : 0.922748 + pz : 0.008217 p : 0.023145 + px : 0.008082 + py : 0.006846 + + 19 H s : 0.928090 s : 0.928090 + pz : 0.012836 p : 0.022937 + px : 0.005053 + py : 0.005048 + + 20 H s : 0.769384 s : 0.769384 + pz : 0.007438 p : 0.033877 + px : 0.006342 + py : 0.020097 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.048675 + 1 C : 0.085455 + 2 N : -0.029597 + 3 C : 0.037090 + 4 C : -0.098370 + 5 C : 0.016684 + 6 N : 0.049107 + 7 C : 0.036610 + 8 N : -0.143609 + 9 C : 0.031352 + 10 O : -0.187025 + 11 O : -0.185697 + 12 H : 0.038141 + 13 C : 0.029419 + 14 H : 0.033228 + 15 H : 0.038940 + 16 H : 0.040249 + 17 H : 0.031171 + 18 H : 0.038335 + 19 H : 0.033839 + 20 H : 0.153354 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.129928 s : 3.129928 + pz : 1.526332 p : 3.863854 + px : 1.177130 + py : 1.160392 + dz2 : 0.005257 d : 0.054893 + dxz : 0.006419 + dyz : 0.005703 + dx2y2 : 0.020809 + dxy : 0.016705 + + 1 C s : 2.834848 s : 2.834848 + pz : 0.912546 p : 2.811777 + px : 0.972086 + py : 0.927145 + dz2 : 0.014958 d : 0.267920 + dxz : 0.043824 + dyz : 0.027859 + dx2y2 : 0.094970 + dxy : 0.086309 + + 2 N s : 3.108591 s : 3.108591 + pz : 1.539998 p : 3.861688 + px : 1.158058 + py : 1.163632 + dz2 : 0.005050 d : 0.059318 + dxz : 0.008053 + dyz : 0.007301 + dx2y2 : 0.016164 + dxy : 0.022751 + + 3 C s : 2.841816 s : 2.841816 + pz : 0.895730 p : 2.866265 + px : 0.958855 + py : 1.011680 + dz2 : 0.015603 d : 0.254828 + dxz : 0.019645 + dyz : 0.047171 + dx2y2 : 0.057296 + dxy : 0.115114 + + 4 C s : 2.855323 s : 2.855323 + pz : 1.128601 p : 3.119677 + px : 0.942875 + py : 1.048201 + dz2 : 0.011269 d : 0.123370 + dxz : 0.019128 + dyz : 0.012235 + dx2y2 : 0.047925 + dxy : 0.032813 + + 5 C s : 2.840144 s : 2.840144 + pz : 1.007815 p : 2.977158 + px : 0.944359 + py : 1.024984 + dz2 : 0.012524 d : 0.166014 + dxz : 0.028390 + dyz : 0.019686 + dx2y2 : 0.057202 + dxy : 0.048212 + + 6 N s : 3.107396 s : 3.107396 + pz : 1.467651 p : 3.789777 + px : 1.170927 + py : 1.151198 + dz2 : 0.003770 d : 0.053720 + dxz : 0.010331 + dyz : 0.004458 + dx2y2 : 0.018458 + dxy : 0.016704 + + 7 C s : 2.878605 s : 2.878605 + pz : 1.011796 p : 2.942460 + px : 1.014200 + py : 0.916465 + dz2 : 0.009963 d : 0.142325 + dxz : 0.008128 + dyz : 0.026189 + dx2y2 : 0.050869 + dxy : 0.047176 + + 8 N s : 3.268149 s : 3.268149 + pz : 1.207781 p : 3.820983 + px : 1.112293 + py : 1.500909 + dz2 : 0.006235 d : 0.054477 + dxz : 0.008177 + dyz : 0.006000 + dx2y2 : 0.010745 + dxy : 0.023320 + + 9 C s : 2.840942 s : 2.840942 + pz : 1.088839 p : 3.040223 + px : 1.095063 + py : 0.856322 + dz2 : 0.019093 d : 0.087483 + dxz : 0.010777 + dyz : 0.019555 + dx2y2 : 0.024884 + dxy : 0.013174 + + 10 O s : 3.556591 s : 3.556591 + pz : 1.434195 p : 4.600059 + px : 1.489138 + py : 1.676726 + dz2 : 0.004318 d : 0.030375 + dxz : 0.005967 + dyz : 0.001335 + dx2y2 : 0.008683 + dxy : 0.010071 + + 11 O s : 3.551896 s : 3.551896 + pz : 1.420829 p : 4.603604 + px : 1.738902 + py : 1.443873 + dz2 : 0.004236 d : 0.030197 + dxz : 0.000106 + dyz : 0.007288 + dx2y2 : 0.012563 + dxy : 0.006004 + + 12 H s : 0.893668 s : 0.893668 + pz : 0.016716 p : 0.068191 + px : 0.012262 + py : 0.039213 + + 13 C s : 2.841308 s : 2.841308 + pz : 1.091949 p : 3.043258 + px : 0.922012 + py : 1.029298 + dz2 : 0.016451 d : 0.086015 + dxz : 0.021771 + dyz : 0.010005 + dx2y2 : 0.015042 + dxy : 0.022746 + + 14 H s : 0.896512 s : 0.896512 + pz : 0.016216 p : 0.070260 + px : 0.045209 + py : 0.008835 + + 15 H s : 0.894467 s : 0.894467 + pz : 0.022361 p : 0.066592 + px : 0.031421 + py : 0.012811 + + 16 H s : 0.892645 s : 0.892645 + pz : 0.015569 p : 0.067106 + px : 0.036018 + py : 0.015519 + + 17 H s : 0.902969 s : 0.902969 + pz : 0.040257 p : 0.065860 + px : 0.014099 + py : 0.011504 + + 18 H s : 0.894334 s : 0.894334 + pz : 0.022992 p : 0.067331 + px : 0.025430 + py : 0.018909 + + 19 H s : 0.900636 s : 0.900636 + pz : 0.038719 p : 0.065526 + px : 0.014560 + py : 0.012247 + + 20 H s : 0.760844 s : 0.760844 + pz : 0.019486 p : 0.085802 + px : 0.015608 + py : 0.050709 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.3366 7.0000 -0.3366 3.1681 3.1681 0.0000 + 1 C 5.7617 6.0000 0.2383 4.2311 4.2311 -0.0000 + 2 N 7.2785 7.0000 -0.2785 3.2545 3.2545 -0.0000 + 3 C 5.8330 6.0000 0.1670 4.2169 4.2169 0.0000 + 4 C 6.0462 6.0000 -0.0462 3.7608 3.7608 0.0000 + 5 C 5.9019 6.0000 0.0981 4.0175 4.0175 -0.0000 + 6 N 7.1463 7.0000 -0.1463 3.4321 3.4321 0.0000 + 7 C 5.8608 6.0000 0.1392 3.9310 3.9310 0.0000 + 8 N 7.1948 7.0000 -0.1948 3.1190 3.1190 0.0000 + 9 C 5.8989 6.0000 0.1011 3.9178 3.9178 0.0000 + 10 O 8.2169 8.0000 -0.2169 2.3076 2.3076 0.0000 + 11 O 8.1887 8.0000 -0.1887 2.3691 2.3691 0.0000 + 12 H 0.9454 1.0000 0.0546 1.0148 1.0148 -0.0000 + 13 C 5.8953 6.0000 0.1047 3.9273 3.9273 -0.0000 + 14 H 0.9538 1.0000 0.0462 0.9964 0.9964 -0.0000 + 15 H 0.9448 1.0000 0.0552 1.0062 1.0062 -0.0000 + 16 H 0.9427 1.0000 0.0573 1.0122 1.0122 -0.0000 + 17 H 0.9534 1.0000 0.0466 0.9920 0.9920 0.0000 + 18 H 0.9459 1.0000 0.0541 1.0087 1.0087 0.0000 + 19 H 0.9510 1.0000 0.0490 0.9923 0.9923 0.0000 + 20 H 0.8033 1.0000 0.1967 0.9691 0.9691 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0358 B( 0-N , 3-C ) : 0.9999 B( 0-N , 13-C ) : 0.9517 +B( 1-C , 2-N ) : 1.0319 B( 1-C , 10-O ) : 2.0299 B( 2-N , 5-C ) : 1.0859 +B( 2-N , 9-C ) : 0.9580 B( 3-C , 4-C ) : 1.0219 B( 3-C , 11-O ) : 2.1139 +B( 4-C , 5-C ) : 1.3410 B( 4-C , 6-N ) : 1.1784 B( 5-C , 8-N ) : 1.3972 +B( 6-N , 7-C ) : 1.2398 B( 6-N , 20-H ) : 0.8758 B( 7-C , 8-N ) : 1.5214 +B( 7-C , 14-H ) : 0.9698 B( 9-C , 15-H ) : 0.9641 B( 9-C , 16-H ) : 0.9591 +B( 9-C , 17-H ) : 0.9705 B( 12-H , 13-C ) : 0.9560 B( 13-C , 18-H ) : 0.9617 +B( 13-C , 19-H ) : 0.9749 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 29 sec + +Total time .... 29.049 sec +Sum of individual times .... 27.680 sec ( 95.3%) + +SCF preparation .... 0.063 sec ( 0.2%) +Fock matrix formation .... 27.348 sec ( 94.1%) + Startup .... 0.003 sec ( 0.0% of F) + Split-RI-J .... 10.816 sec ( 39.6% of F) + XC integration .... 17.771 sec ( 65.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 6.513 sec ( 36.7% of XC) + Density eval. .... 4.421 sec ( 24.9% of XC) + XC-Functional eval. .... 1.000 sec ( 5.6% of XC) + XC-Potential eval. .... 5.156 sec ( 29.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.025 sec ( 0.1%) +Total Energy calculation .... 0.006 sec ( 0.0%) +Population analysis .... 0.009 sec ( 0.0%) +Orbital Transformation .... 0.019 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.111 sec ( 0.4%) +SOSCF solution .... 0.097 sec ( 0.3%) +Finished LeanSCF after 29.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025068434 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.887008812940 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 9.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000324800 0.000252773 -0.000048354 + 2 C : 0.000356492 -0.000142003 -0.000038488 + 3 N : 0.000140085 -0.000412607 -0.000104119 + 4 C : 0.000029743 0.000440682 0.000021212 + 5 C : -0.000328540 0.000168494 0.000035190 + 6 C : -0.000292429 -0.000133021 0.000000256 + 7 N : -0.000427787 0.000113887 0.000059856 + 8 C : -0.000451420 -0.000014037 0.000053164 + 9 N : -0.000443445 -0.000174510 0.000013340 + 10 C : 0.000108278 -0.000546507 -0.000013411 + 11 O : 0.000431991 -0.000201047 -0.000021003 + 12 O : 0.000001978 0.000492271 0.000035847 + 13 H : 0.000065642 0.000071119 -0.000013901 + 14 C : 0.000410718 0.000279337 -0.000020195 + 15 H : -0.000093182 -0.000015817 0.000010805 + 16 H : 0.000025955 -0.000100356 -0.000017965 + 17 H : 0.000013272 -0.000124257 -0.000018245 + 18 H : 0.000030985 -0.000127976 0.000036532 + 19 H : 0.000092996 0.000040230 -0.000020848 + 20 H : 0.000100527 0.000060671 0.000031152 + 21 H : -0.000096661 0.000072676 0.000019172 + +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 ... 0.0016506548 +RMS gradient ... 0.0002079630 +MAX gradient ... 0.0005465067 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.020811516 0.023911764 -0.005563148 + 2 C : -0.008228143 0.003349463 0.010336651 + 3 N : 0.014252944 -0.025091585 -0.019879060 + 4 C : -0.010508751 -0.002775276 0.004918105 + 5 C : 0.007572551 0.006281472 0.000252936 + 6 C : 0.021774650 0.003751578 0.003603734 + 7 N : 0.020860416 -0.052976725 -0.007893144 + 8 C : -0.054084089 0.002040737 0.007417569 + 9 N : -0.002064540 -0.005120405 -0.000068595 + 10 C : -0.003607178 -0.010987428 0.007256627 + 11 O : 0.000599854 0.000562329 -0.000760188 + 12 O : 0.005044352 -0.012308929 -0.002463003 + 13 H : 0.007250127 -0.002792647 -0.000300085 + 14 C : 0.011622327 0.008273489 0.003699784 + 15 H : 0.001225856 -0.003978386 -0.000667950 + 16 H : -0.004565892 -0.001173055 0.001812269 + 17 H : 0.006180451 -0.002863870 0.001182549 + 18 H : -0.001533238 -0.000325104 -0.006905087 + 19 H : -0.000272487 0.006433503 0.001133625 + 20 H : -0.001876003 0.000205474 -0.006366313 + 21 H : -0.030454725 0.065583601 0.009252725 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000755053 0.0000110959 -0.0001069382 + +Norm of the Cartesian gradient ... 0.1252971154 +RMS gradient ... 0.0157859527 +MAX gradient ... 0.0655836012 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.818 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.424 sec ( 3.6%) +RI-J Coulomb gradient .... 2.237 sec ( 18.9%) +XC gradient .... 9.126 sec ( 77.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.887008813 Eh +Current gradient norm .... 0.125297115 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 .... 0.950577860 +Lowest eigenvalues of augmented Hessian: + -0.036694393 0.013546447 0.014120114 0.016779117 0.016814469 +Length of the computed step .... 0.326628985 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012545 + iter: 5 x= -0.043511 g= 1.455170 f(x)= 0.036112 + iter: 10 x= -0.061582 g= 0.552740 f(x)= 0.000000 +The output lambda is .... -0.061582 (10 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0292770022 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0638738963 RMS(Int)= 0.0292884767 + Iter 5: RMS(Cart)= 0.0000000305 RMS(Int)= 0.0000000236 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0116915939 0.0001000000 NO + MAX gradient 0.0728742442 0.0003000000 NO + RMS step 0.0292770022 0.0020000000 NO + MAX step 0.2282374716 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.1208 Max(Angles) 2.57 + Max(Dihed) 1.37 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4456 0.020300 -0.0207 1.4250 + 2. B(N 2,C 1) 1.4427 0.022925 -0.0234 1.4193 + 3. B(C 3,N 0) 1.4419 0.012314 -0.0121 1.4298 + 4. B(C 4,C 3) 1.4528 0.011414 -0.0106 1.4422 + 5. B(C 5,C 4) 1.4001 0.010063 -0.0078 1.3923 + 6. B(C 5,N 2) 1.4137 0.026003 -0.0242 1.3894 + 7. B(N 6,C 4) 1.4115 0.034067 -0.0308 1.3807 + 8. B(C 7,N 6) 1.3881 0.019410 -0.0165 1.3716 + 9. B(N 8,C 7) 1.3588 0.024816 -0.0194 1.3394 + 10. B(N 8,C 5) 1.3914 0.027295 -0.0235 1.3679 + 11. B(C 9,N 2) 1.4768 0.015298 -0.0173 1.4595 + 12. B(O 10,C 1) 1.2235 0.000278 -0.0001 1.2234 + 13. B(O 11,C 3) 1.2221 -0.012654 0.0061 1.2282 + 14. B(C 13,H 12) 1.0985 -0.003703 0.0048 1.1032 + 15. B(C 13,N 0) 1.4826 0.020575 -0.0237 1.4589 + 16. B(H 14,C 7) 1.0944 -0.000705 0.0009 1.0953 + 17. B(H 15,C 9) 1.0986 -0.004048 0.0052 1.1038 + 18. B(H 16,C 9) 1.0979 -0.004280 0.0055 1.1034 + 19. B(H 17,C 9) 1.0993 -0.006772 0.0087 1.1081 + 20. B(H 18,C 13) 1.0988 -0.003581 0.0046 1.1034 + 21. B(H 19,C 13) 1.0987 -0.006582 0.0085 1.1072 + 22. B(H 20,N 6) 1.1511 0.072874 -0.1208 1.0303 + 23. A(C 1,N 0,C 13) 117.56 0.009694 -1.24 116.32 + 24. A(C 1,N 0,C 3) 121.86 -0.019053 2.57 124.43 + 25. A(C 3,N 0,C 13) 119.08 0.009224 -1.20 117.88 + 26. A(N 2,C 1,O 10) 119.68 -0.006157 0.83 120.51 + 27. A(N 0,C 1,N 2) 120.09 0.013870 -1.78 118.31 + 28. A(N 0,C 1,O 10) 120.06 -0.007818 1.02 121.08 + 29. A(C 1,N 2,C 9) 119.29 0.009879 -1.10 118.20 + 30. A(C 5,N 2,C 9) 119.45 0.000791 0.11 119.55 + 31. A(C 1,N 2,C 5) 115.46 -0.011461 1.61 117.07 + 32. A(N 0,C 3,C 4) 113.86 0.017411 -2.06 111.79 + 33. A(C 4,C 3,O 11) 126.18 -0.003199 0.41 126.59 + 34. A(N 0,C 3,O 11) 119.96 -0.014215 1.66 121.61 + 35. A(C 3,C 4,N 6) 131.28 0.001689 -0.24 131.04 + 36. A(C 3,C 4,C 5) 123.27 -0.005883 0.65 123.93 + 37. A(C 5,C 4,N 6) 105.45 0.004194 -0.41 105.03 + 38. A(N 2,C 5,C 4) 122.56 0.004776 -0.64 121.92 + 39. A(C 4,C 5,N 8) 109.57 -0.012314 1.53 111.10 + 40. A(N 2,C 5,N 8) 127.80 0.007529 -0.88 126.92 + 41. A(C 4,N 6,H 20) 124.01 -0.001625 0.16 124.17 + 42. A(C 4,N 6,C 7) 108.13 0.007316 -0.93 107.21 + 43. A(C 7,N 6,H 20) 127.86 -0.005690 0.76 128.62 + 44. A(N 6,C 7,N 8) 109.45 -0.018465 2.23 111.68 + 45. A(N 8,C 7,H 14) 124.09 0.004934 -0.50 123.59 + 46. A(N 6,C 7,H 14) 126.46 0.013530 -1.72 124.73 + 47. A(C 5,N 8,C 7) 107.40 0.019265 -2.42 104.99 + 48. A(H 16,C 9,H 17) 108.63 -0.004080 0.53 109.16 + 49. A(H 15,C 9,H 17) 108.35 -0.001167 0.19 108.54 + 50. A(N 2,C 9,H 17) 112.16 0.001519 -0.29 111.87 + 51. A(H 15,C 9,H 16) 108.47 -0.004958 0.87 109.34 + 52. A(N 2,C 9,H 16) 109.74 0.006225 -0.96 108.78 + 53. A(N 2,C 9,H 15) 109.41 0.002087 -0.28 109.12 + 54. A(N 0,C 13,H 18) 110.27 0.005332 -0.78 109.49 + 55. A(N 0,C 13,H 12) 110.20 0.007453 -1.14 109.06 + 56. A(H 18,C 13,H 19) 108.51 -0.001597 0.24 108.74 + 57. A(H 12,C 13,H 19) 108.61 -0.003340 0.42 109.03 + 58. A(N 0,C 13,H 19) 111.15 -0.000855 0.05 111.21 + 59. A(H 12,C 13,H 18) 108.02 -0.007445 1.28 109.31 + 60. D(O 10,C 1,N 0,C 3) -165.59 -0.000612 -0.11 -165.70 + 61. D(N 2,C 1,N 0,C 3) 19.11 0.001154 -1.06 18.05 + 62. D(O 10,C 1,N 0,C 13) 0.32 0.000245 0.30 0.62 + 63. D(N 2,C 1,N 0,C 13) -174.99 0.002012 -0.65 -175.63 + 64. D(C 9,N 2,C 1,N 0) -172.57 -0.000607 -0.03 -172.59 + 65. D(C 9,N 2,C 1,O 10) 12.11 0.001236 -0.98 11.13 + 66. D(C 5,N 2,C 1,O 10) 165.17 -0.000477 0.41 165.58 + 67. D(C 5,N 2,C 1,N 0) -19.51 -0.002319 1.37 -18.14 + 68. D(O 11,C 3,N 0,C 13) 5.85 0.000330 -0.45 5.40 + 69. D(O 11,C 3,N 0,C 1) 171.55 0.001183 -0.03 171.52 + 70. D(C 4,C 3,N 0,C 1) -9.33 0.001046 0.21 -9.12 + 71. D(C 4,C 3,N 0,C 13) -175.03 0.000193 -0.21 -175.24 + 72. D(N 6,C 4,C 3,N 0) -178.57 0.000546 -0.32 -178.90 + 73. D(C 5,C 4,C 3,O 11) -179.42 0.000356 0.15 -179.27 + 74. D(C 5,C 4,C 3,N 0) 1.52 0.000600 -0.12 1.40 + 75. D(N 6,C 4,C 3,O 11) 0.48 0.000302 -0.05 0.43 + 76. D(N 8,C 5,C 4,N 6) -0.30 -0.000425 0.21 -0.09 + 77. D(N 2,C 5,C 4,N 6) 176.76 -0.000408 0.49 177.25 + 78. D(N 2,C 5,C 4,C 3) -3.32 -0.000450 0.34 -2.98 + 79. D(N 8,C 5,N 2,C 9) -18.46 -0.000471 0.80 -17.66 + 80. D(N 8,C 5,N 2,C 1) -171.47 -0.001351 -0.25 -171.72 + 81. D(N 8,C 5,C 4,C 3) 179.62 -0.000466 0.06 179.68 + 82. D(C 4,C 5,N 2,C 9) 165.05 0.000135 0.39 165.44 + 83. D(C 4,C 5,N 2,C 1) 12.04 -0.000744 -0.66 11.38 + 84. D(H 20,N 6,C 4,C 5) -179.41 0.000284 -0.20 -179.61 + 85. D(H 20,N 6,C 4,C 3) 0.67 0.000338 -0.03 0.64 + 86. D(C 7,N 6,C 4,C 5) 0.37 0.000415 -0.22 0.15 + 87. D(C 7,N 6,C 4,C 3) -179.54 0.000469 -0.05 -179.59 + 88. D(H 14,C 7,N 6,C 4) 179.96 -0.000032 -0.01 179.96 + 89. D(N 8,C 7,N 6,H 20) 179.46 0.000045 0.11 179.57 + 90. D(N 8,C 7,N 6,C 4) -0.32 -0.000105 0.13 -0.19 + 91. D(H 14,C 7,N 6,H 20) -0.26 0.000118 -0.03 -0.29 + 92. D(C 5,N 8,C 7,H 14) 179.85 -0.000194 0.14 179.99 + 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000155 0.00 0.13 + 94. D(C 7,N 8,C 5,C 4) 0.12 0.000376 -0.14 -0.02 + 95. D(C 7,N 8,C 5,N 2) -176.75 0.000511 -0.45 -177.20 + 96. D(H 17,C 9,N 2,C 1) 69.63 -0.001643 0.74 70.38 + 97. D(H 16,C 9,N 2,C 5) 38.50 0.003418 -1.27 37.23 + 98. D(H 16,C 9,N 2,C 1) -169.52 -0.001518 0.56 -168.96 + 99. D(H 15,C 9,N 2,C 5) 157.40 0.002366 -0.95 156.44 + 100. D(H 15,C 9,N 2,C 1) -50.62 -0.002569 0.88 -49.74 + 101. D(H 19,C 13,N 0,C 1) -80.49 0.000869 -0.28 -80.77 + 102. D(H 18,C 13,N 0,C 3) -153.80 -0.001454 0.49 -153.31 + 103. D(H 18,C 13,N 0,C 1) 39.89 0.001848 -0.46 39.43 + 104. D(H 12,C 13,N 0,C 3) -34.64 -0.002635 0.87 -33.77 + 105. D(H 12,C 13,N 0,C 1) 159.05 0.000666 -0.08 158.97 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.646 %) +Internal coordinates : 0.000 s ( 1.158 %) +B/P matrices and projection : 0.001 s (25.735 %) +Hessian update/contruction : 0.001 s (11.175 %) +Making the step : 0.002 s (40.561 %) +Converting the step to Cartesian: 0.000 s ( 3.072 %) +Storing new data : 0.000 s ( 1.158 %) +Checking convergence : 0.000 s ( 1.135 %) +Final printing : 0.001 s (15.361 %) +Total time : 0.004 s + +Time for energy+gradient : 43.326 s +Time for complete geometry iter : 43.359 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.547317 0.681320 -0.220158 + C 1.691745 -0.736329 -0.213470 + N 0.523040 -1.532547 -0.334038 + C 0.319352 1.370161 0.028676 + C -0.801684 0.464399 0.080126 + C -0.692535 -0.916043 -0.064384 + N -2.148581 0.698782 0.273069 + C -2.780757 -0.518036 0.241743 + N -1.915869 -1.519809 0.035565 + C 0.651647 -2.976238 -0.162467 + O 2.797500 -1.258304 -0.175161 + O 0.281303 2.590527 0.161976 + H 2.578180 2.472374 -0.574727 + C 2.782338 1.457466 -0.193384 + H -3.859065 -0.664434 0.366244 + H 1.480323 -3.342888 -0.792743 + H -0.289433 -3.456861 -0.480169 + H 0.862202 -3.249637 0.890482 + H 3.536599 0.971452 -0.835569 + H 3.185869 1.532653 0.834912 + H -2.559744 1.633813 0.407829 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.924006 1.287508 -0.416038 + 1 C 6.0000 0 12.011 3.196936 -1.391460 -0.403400 + 2 N 7.0000 0 14.007 0.988402 -2.896094 -0.631241 + 3 C 6.0000 0 12.011 0.603489 2.589229 0.054190 + 4 C 6.0000 0 12.011 -1.514962 0.877586 0.151416 + 5 C 6.0000 0 12.011 -1.308702 -1.731071 -0.121668 + 6 N 7.0000 0 14.007 -4.060229 1.320507 0.516026 + 7 C 6.0000 0 12.011 -5.254869 -0.978947 0.456828 + 8 N 7.0000 0 14.007 -3.620468 -2.872023 0.067208 + 9 C 6.0000 0 12.011 1.231434 -5.624275 -0.307019 + 10 O 8.0000 0 15.999 5.286509 -2.377851 -0.331006 + 11 O 8.0000 0 15.999 0.531585 4.895386 0.306090 + 12 H 1.0000 0 1.008 4.872054 4.672110 -1.086077 + 13 C 6.0000 0 12.011 5.257857 2.754212 -0.365443 + 14 H 1.0000 0 1.008 -7.292576 -1.255598 0.692102 + 15 H 1.0000 0 1.008 2.797404 -6.317144 -1.498068 + 16 H 1.0000 0 1.008 -0.546949 -6.532521 -0.907388 + 17 H 1.0000 0 1.008 1.629326 -6.140924 1.682767 + 18 H 1.0000 0 1.008 6.683204 1.835778 -1.578996 + 19 H 1.0000 0 1.008 6.020420 2.896295 1.577755 + 20 H 1.0000 0 1.008 -4.837214 3.087459 0.770686 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.425002806146 0.00000000 0.00000000 + N 2 1 0 1.419285971865 118.31030812 0.00000000 + C 1 2 3 1.429796261992 124.43830026 18.05361501 + C 4 1 2 1.442141983937 111.79162550 350.89271366 + C 3 2 1 1.389393453003 117.06592795 341.85388707 + N 5 4 1 1.380686413776 131.04738025 181.10033403 + C 7 5 4 1.371595888732 107.20744119 180.41703030 + N 8 7 5 1.339436251874 111.67943508 359.81431430 + C 3 2 1 1.459527593216 118.18809367 187.40410528 + O 2 1 3 1.223363939251 121.07948700 176.25049387 + O 4 1 2 1.228213817881 121.61385232 171.52354476 + H 1 2 3 2.096729246734 143.20353551 201.70766044 + C 13 1 2 1.103241376291 41.12382666 327.52930321 + H 8 7 5 1.095299641997 124.73184654 179.95475437 + H 10 3 2 1.103804165401 109.12285329 310.25187604 + H 10 3 2 1.103432823415 108.77472742 191.03569931 + H 10 3 2 1.108053497899 111.87056068 70.37369792 + H 14 13 1 1.103413408188 109.30049176 119.66642853 + H 14 13 1 1.107195920354 109.02615632 238.40860854 + H 7 5 4 1.030289960900 124.16996231 0.64677578 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.692865043685 0.00000000 0.00000000 + N 2 1 0 2.682061792542 118.31030812 0.00000000 + C 1 2 3 2.701923362470 124.43830026 18.05361501 + C 4 1 2 2.725253395870 111.79162550 350.89271366 + C 3 2 1 2.625573118439 117.06592795 341.85388707 + N 5 4 1 2.609119198862 131.04738025 181.10033403 + C 7 5 4 2.591940596115 107.20744119 180.41703030 + N 8 7 5 2.531167689888 111.67943508 359.81431430 + C 3 2 1 2.758107436079 118.18809367 187.40410528 + O 2 1 3 2.311822807300 121.07948700 176.25049387 + O 4 1 2 2.320987749693 121.61385232 171.52354476 + H 1 2 3 3.962244053310 143.20353551 201.70766044 + C 13 1 2 2.084824060801 41.12382666 327.52930321 + H 8 7 5 2.069816357955 124.73184654 179.95475437 + H 10 3 2 2.085887578090 109.12285329 310.25187604 + H 10 3 2 2.085185843434 108.77472742 191.03569931 + H 10 3 2 2.093917652763 111.87056068 70.37369792 + H 14 13 1 2.085149153973 109.30049176 119.66642853 + H 14 13 1 2.092297066063 109.02615632 238.40860854 + H 7 5 4 1.946965864630 124.16996231 0.64677578 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4611 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11799 + la=0 lb=0: 1351 shell pairs + la=1 lb=0: 1653 shell pairs + la=1 lb=1: 537 shell pairs + la=2 lb=0: 605 shell pairs + la=2 lb=1: 385 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 809.901336322630 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.190e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103872 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4946 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.2 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: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8783336828378197 0.00e+00 4.18e-04 1.59e-02 3.06e-02 0.700 2.1 + 2 -639.8798501625469726 -1.52e-03 3.47e-04 1.33e-02 2.19e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8808627946734759 -1.01e-03 2.49e-04 9.18e-03 1.47e-02 0.700 1.7 + 4 -639.8815480024518365 -6.85e-04 5.98e-04 1.90e-02 1.02e-02 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8831458709080380 -1.60e-03 3.71e-05 1.58e-03 1.56e-03 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -639.8831514662972495 -5.60e-06 4.22e-05 1.38e-03 1.89e-04 1.7 + 7 -639.8831438984611850 7.57e-06 3.30e-05 1.17e-03 5.13e-04 1.4 + 8 -639.8831528164325846 -8.92e-06 2.07e-05 6.23e-04 8.29e-05 1.3 + 9 -639.8831510949157746 1.72e-06 1.48e-05 4.36e-04 1.77e-04 1.3 + 10 -639.8831531981140870 -2.10e-06 4.92e-06 1.50e-04 2.10e-05 1.5 + 11 -639.8831530977433886 1.00e-07 3.60e-06 1.19e-04 5.78e-05 1.5 + 12 -639.8831532138544844 -1.16e-07 1.30e-06 6.13e-05 6.59e-06 1.5 + 13 -639.8831532123999750 1.45e-09 8.59e-07 4.52e-05 1.25e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88315322091194 Eh -17412.10581 eV + +Components: +Nuclear Repulsion : 809.90133632262973 Eh 22038.53578 eV +Electronic Energy : -1449.78448954354167 Eh -39450.64159 eV +One Electron Energy: -2478.01980924080635 Eh -67430.34710 eV +Two Electron Energy: 1028.23531969726469 Eh 27979.70551 eV + +Virial components: +Potential Energy : -1273.62228452526801 Eh -34657.02429 eV +Kinetic Energy : 633.73913130435608 Eh 17244.91848 eV +Virial Ratio : 2.00969487540388 + +DFT components: +N(Alpha) : 47.000010392368 electrons +N(Beta) : 47.000010392368 electrons +N(Total) : 94.000020784736 electrons +E(X) : -81.758645438229 Eh +E(C) : -3.207469092820 Eh +E(XC) : -84.966114531049 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.4545e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.5150e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.5904e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5550e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2452e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0070e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 21 sec +Finished LeanSCF after 21.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025503005 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.908656225819 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 9.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000329538 0.000253101 -0.000049268 + 2 C : 0.000353647 -0.000145112 -0.000039006 + 3 N : 0.000135629 -0.000412896 -0.000101416 + 4 C : 0.000030377 0.000446698 0.000021359 + 5 C : -0.000378822 0.000136403 0.000037731 + 6 C : -0.000462249 -0.000060329 0.000031832 + 7 N : -0.000385942 0.000029491 0.000045702 + 8 C : -0.000275541 -0.000014546 0.000029030 + 9 N : -0.000442167 -0.000181005 0.000010984 + 10 C : 0.000107154 -0.000547786 -0.000012406 + 11 O : 0.000436145 -0.000203277 -0.000024202 + 12 O : 0.000005825 0.000502106 0.000036010 + 13 H : 0.000064949 0.000072875 -0.000013221 + 14 C : 0.000419387 0.000281340 -0.000020088 + 15 H : -0.000090816 -0.000014508 0.000010467 + 16 H : 0.000028686 -0.000101181 -0.000017927 + 17 H : 0.000012573 -0.000125633 -0.000017929 + 18 H : 0.000032806 -0.000129311 0.000036279 + 19 H : 0.000094616 0.000038459 -0.000020563 + 20 H : 0.000101737 0.000060149 0.000030899 + 21 H : -0.000117530 0.000114964 0.000025734 + +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 ... 0.0016532305 +RMS gradient ... 0.0002082875 +MAX gradient ... 0.0005477863 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.012679860 0.012244327 -0.005400931 + 2 C : -0.003805143 0.003113763 0.008452583 + 3 N : 0.003715841 -0.013227244 -0.015304521 + 4 C : -0.004917325 -0.003961478 0.003269488 + 5 C : -0.003692872 0.001935231 0.001025715 + 6 C : 0.005261198 0.003697775 0.005640982 + 7 N : 0.007519551 -0.005891872 -0.001861947 + 8 C : -0.015498996 0.002667440 0.002264136 + 9 N : 0.000098002 -0.000497903 -0.000208779 + 10 C : -0.002106631 0.000725757 0.006023064 + 11 O : -0.002188590 0.000648051 -0.000426611 + 12 O : 0.001990627 -0.003199707 -0.000809061 + 13 H : 0.003202087 -0.000699661 -0.001624294 + 14 C : -0.000177797 -0.000274938 0.003432402 + 15 H : 0.001370930 -0.003467605 -0.000604242 + 16 H : -0.001375255 -0.000741277 -0.000523278 + 17 H : 0.001796553 -0.001667666 -0.000538484 + 18 H : -0.000410048 -0.000400725 -0.001418927 + 19 H : 0.000110453 0.002500704 -0.000948319 + 20 H : -0.000982329 -0.000179852 -0.001140059 + 21 H : -0.002590117 0.006676878 0.000701082 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000855406 0.0000355468 -0.0001769907 + +Norm of the Cartesian gradient ... 0.0390099123 +RMS gradient ... 0.0049147870 +MAX gradient ... 0.0154989959 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.665 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.441 sec ( 3.8%) +RI-J Coulomb gradient .... 2.149 sec ( 18.4%) +XC gradient .... 9.046 sec ( 77.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.908656226 Eh +Current gradient norm .... 0.039009912 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 .... 0.967322719 +Lowest eigenvalues of augmented Hessian: + -0.004008476 0.013558530 0.014120293 0.016777804 0.016813247 +Length of the computed step .... 0.262113491 +The final length of the internal step .... 0.262113491 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0255796575 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0311899032 RMS(Int)= 0.8666811997 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002141936 +Previously predicted energy change .... -0.019901658 +Actually observed energy change .... -0.021647413 +Ratio of predicted to observed change .... 1.087719083 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0216474129 0.0000050000 NO + RMS gradient 0.0028434298 0.0001000000 NO + MAX gradient 0.0088947197 0.0003000000 NO + RMS step 0.0255796575 0.0020000000 NO + MAX step 0.0894985378 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0175 Max(Angles) 2.03 + Max(Dihed) 5.13 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) 1.4250 0.005990 -0.0088 1.4162 + 2. B(N 2,C 1) 1.4193 0.007683 -0.0116 1.4077 + 3. B(C 3,N 0) 1.4298 0.003481 -0.0046 1.4252 + 4. B(C 4,C 3) 1.4421 0.003165 -0.0041 1.4380 + 5. B(C 5,C 4) 1.3923 0.000844 -0.0011 1.3912 + 6. B(C 5,N 2) 1.3894 0.006152 -0.0088 1.3806 + 7. B(N 6,C 4) 1.3807 0.003007 -0.0043 1.3764 + 8. B(C 7,N 6) 1.3716 0.005314 -0.0066 1.3650 + 9. B(N 8,C 7) 1.3394 0.004638 -0.0056 1.3338 + 10. B(N 8,C 5) 1.3679 0.005045 -0.0066 1.3613 + 11. B(C 9,N 2) 1.4595 0.002292 -0.0039 1.4556 + 12. B(O 10,C 1) 1.2234 -0.002268 0.0014 1.2248 + 13. B(O 11,C 3) 1.2282 -0.003329 0.0023 1.2305 + 14. B(C 13,H 12) 1.1032 -0.000674 0.0013 1.1045 + 15. B(C 13,N 0) 1.4589 0.002533 -0.0045 1.4544 + 16. B(H 14,C 7) 1.0953 -0.000955 0.0018 1.0971 + 17. B(H 15,C 9) 1.1038 -0.000486 0.0010 1.1048 + 18. B(H 16,C 9) 1.1034 -0.000652 0.0013 1.1047 + 19. B(H 17,C 9) 1.1081 -0.001328 0.0026 1.1106 + 20. B(H 18,C 13) 1.1034 -0.000476 0.0009 1.1043 + 21. B(H 19,C 13) 1.1072 -0.001428 0.0027 1.1099 + 22. B(H 20,N 6) 1.0303 0.007184 -0.0175 1.0128 + 23. A(C 1,N 0,C 13) 116.32 0.003523 -0.48 115.84 + 24. A(C 1,N 0,C 3) 124.44 -0.008895 2.03 126.47 + 25. A(C 3,N 0,C 13) 117.87 0.005148 -0.81 117.06 + 26. A(N 2,C 1,O 10) 120.50 -0.003840 0.75 121.25 + 27. A(N 0,C 1,N 2) 118.31 0.006749 -1.18 117.13 + 28. A(N 0,C 1,O 10) 121.08 -0.002975 0.62 121.70 + 29. A(C 1,N 2,C 9) 118.19 0.004616 -0.03 118.16 + 30. A(C 5,N 2,C 9) 119.55 -0.000306 0.92 120.48 + 31. A(C 1,N 2,C 5) 117.07 -0.005384 1.77 118.83 + 32. A(N 0,C 3,C 4) 111.79 0.006127 -0.96 110.83 + 33. A(C 4,C 3,O 11) 126.59 -0.000818 0.12 126.71 + 34. A(N 0,C 3,O 11) 121.61 -0.005310 0.85 122.46 + 35. A(C 3,C 4,N 6) 131.05 0.000174 -0.07 130.97 + 36. A(C 3,C 4,C 5) 123.92 -0.001158 0.20 124.13 + 37. A(C 5,C 4,N 6) 105.03 0.000984 -0.13 104.90 + 38. A(N 2,C 5,C 4) 121.92 0.002094 -0.42 121.49 + 39. A(C 4,C 5,N 8) 111.10 -0.002567 0.52 111.62 + 40. A(N 2,C 5,N 8) 126.93 0.000458 -0.04 126.88 + 41. A(C 4,N 6,H 20) 124.17 -0.001842 0.35 124.52 + 42. A(C 4,N 6,C 7) 107.21 0.003035 -0.55 106.65 + 43. A(C 7,N 6,H 20) 128.62 -0.001193 0.21 128.83 + 44. A(N 6,C 7,N 8) 111.68 -0.006003 1.05 112.73 + 45. A(N 8,C 7,H 14) 123.59 -0.000782 0.25 123.84 + 46. A(N 6,C 7,H 14) 124.73 0.006785 -1.30 123.43 + 47. A(C 5,N 8,C 7) 104.99 0.004551 -0.88 104.11 + 48. A(H 16,C 9,H 17) 109.16 -0.001604 0.23 109.39 + 49. A(H 15,C 9,H 17) 108.54 0.000208 -0.11 108.43 + 50. A(N 2,C 9,H 17) 111.87 0.000847 -0.29 111.58 + 51. A(H 15,C 9,H 16) 109.34 -0.002374 0.77 110.11 + 52. A(N 2,C 9,H 16) 108.77 0.002293 -0.50 108.28 + 53. A(N 2,C 9,H 15) 109.12 0.000529 -0.06 109.06 + 54. A(N 0,C 13,H 18) 109.49 0.001827 -0.34 109.15 + 55. A(N 0,C 13,H 12) 109.05 0.003334 -0.71 108.34 + 56. A(H 18,C 13,H 19) 108.74 0.000378 -0.18 108.56 + 57. A(H 12,C 13,H 19) 109.03 -0.000747 0.00 109.03 + 58. A(N 0,C 13,H 19) 111.20 -0.001154 0.13 111.33 + 59. A(H 12,C 13,H 18) 109.30 -0.003740 1.14 110.44 + 60. D(O 10,C 1,N 0,C 3) -165.70 0.000169 -1.75 -167.44 + 61. D(N 2,C 1,N 0,C 3) 18.05 0.001454 -4.45 13.61 + 62. D(O 10,C 1,N 0,C 13) 0.63 -0.000089 1.52 2.15 + 63. D(N 2,C 1,N 0,C 13) -175.62 0.001196 -1.18 -176.80 + 64. D(C 9,N 2,C 1,N 0) -172.60 0.000328 -0.92 -173.51 + 65. D(C 9,N 2,C 1,O 10) 11.13 0.001574 -3.60 7.53 + 66. D(C 5,N 2,C 1,O 10) 165.58 -0.001013 2.44 168.03 + 67. D(C 5,N 2,C 1,N 0) -18.15 -0.002260 5.13 -13.02 + 68. D(O 11,C 3,N 0,C 13) 5.40 0.000683 -2.09 3.31 + 69. D(O 11,C 3,N 0,C 1) 171.52 0.000180 1.28 172.80 + 70. D(C 4,C 3,N 0,C 1) -9.11 0.000187 1.52 -7.59 + 71. D(C 4,C 3,N 0,C 13) -175.24 0.000691 -1.85 -177.08 + 72. D(N 6,C 4,C 3,N 0) -178.90 0.000278 -0.53 -179.43 + 73. D(C 5,C 4,C 3,O 11) -179.27 0.000225 0.26 -179.01 + 74. D(C 5,C 4,C 3,N 0) 1.40 0.000248 -0.01 1.39 + 75. D(N 6,C 4,C 3,O 11) 0.43 0.000255 -0.26 0.17 + 76. D(N 8,C 5,C 4,N 6) -0.09 -0.000209 0.35 0.26 + 77. D(N 2,C 5,C 4,N 6) 177.25 -0.000528 1.36 178.61 + 78. D(N 2,C 5,C 4,C 3) -2.98 -0.000505 0.95 -2.03 + 79. D(N 8,C 5,N 2,C 9) -17.65 -0.001255 3.80 -13.85 + 80. D(N 8,C 5,N 2,C 1) -171.74 0.000089 -1.99 -173.73 + 81. D(N 8,C 5,C 4,C 3) 179.68 -0.000186 -0.05 179.62 + 82. D(C 4,C 5,N 2,C 9) 165.45 -0.000810 2.59 168.03 + 83. D(C 4,C 5,N 2,C 1) 11.36 0.000534 -3.20 8.16 + 84. D(H 20,N 6,C 4,C 5) -179.61 0.000164 -0.43 -180.04 + 85. D(H 20,N 6,C 4,C 3) 0.65 0.000143 0.02 0.67 + 86. D(C 7,N 6,C 4,C 5) 0.16 0.000167 -0.34 -0.18 + 87. D(C 7,N 6,C 4,C 3) -179.58 0.000146 0.11 -179.47 + 88. D(H 14,C 7,N 6,C 4) 179.95 0.000023 -0.07 179.89 + 89. D(N 8,C 7,N 6,H 20) 179.57 -0.000054 0.30 179.87 + 90. D(N 8,C 7,N 6,C 4) -0.19 -0.000056 0.21 0.02 + 91. D(H 14,C 7,N 6,H 20) -0.29 0.000024 0.02 -0.27 + 92. D(C 5,N 8,C 7,H 14) 179.99 -0.000137 0.28 180.27 + 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000072 0.01 0.14 + 94. D(C 7,N 8,C 5,C 4) -0.02 0.000170 -0.23 -0.25 + 95. D(C 7,N 8,C 5,N 2) -177.20 0.000462 -1.29 -178.49 + 96. D(H 17,C 9,N 2,C 1) 70.37 -0.001113 2.46 72.83 + 97. D(H 16,C 9,N 2,C 5) 37.23 0.002882 -4.28 32.96 + 98. D(H 16,C 9,N 2,C 1) -168.96 -0.001049 2.22 -166.75 + 99. D(H 15,C 9,N 2,C 5) 156.45 0.001669 -3.68 152.77 + 100. D(H 15,C 9,N 2,C 1) -49.75 -0.002263 2.82 -46.93 + 101. D(H 19,C 13,N 0,C 1) -80.76 0.000507 -0.63 -81.40 + 102. D(H 18,C 13,N 0,C 3) -153.32 -0.000794 2.58 -150.74 + 103. D(H 18,C 13,N 0,C 1) 39.43 0.001441 -1.00 38.43 + 104. D(H 12,C 13,N 0,C 3) -33.77 -0.002247 3.33 -30.44 + 105. D(H 12,C 13,N 0,C 1) 158.98 -0.000012 -0.25 158.73 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.912 %) +Internal coordinates : 0.000 s ( 0.822 %) +B/P matrices and projection : 0.003 s (57.723 %) +Hessian update/contruction : 0.000 s ( 7.329 %) +Making the step : 0.001 s (17.912 %) +Converting the step to Cartesian: 0.000 s ( 2.074 %) +Storing new data : 0.000 s ( 0.769 %) +Checking convergence : 0.000 s ( 0.983 %) +Final printing : 0.001 s (11.459 %) +Total time : 0.006 s + +Time for energy+gradient : 34.993 s +Time for complete geometry iter : 35.025 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534704 0.663288 -0.191477 + C 1.696620 -0.743545 -0.210645 + N 0.525837 -1.522105 -0.280538 + C 0.319439 1.372350 0.035123 + C -0.798545 0.469020 0.078567 + C -0.691383 -0.911719 -0.052722 + N -2.142447 0.703886 0.260796 + C -2.760220 -0.512867 0.227228 + N -1.906180 -1.519512 0.036066 + C 0.657736 -2.966497 -0.157705 + O 2.805132 -1.263950 -0.188376 + O 0.282286 2.595655 0.163077 + H 2.529141 2.458240 -0.558802 + C 2.763017 1.442104 -0.194416 + H -3.842669 -0.644646 0.347501 + H 1.478730 -3.310859 -0.811827 + H -0.295771 -3.429068 -0.469486 + H 0.889686 -3.268236 0.885662 + H 3.499613 0.954773 -0.857373 + H 3.197577 1.514500 0.824343 + H -2.552555 1.621009 0.389355 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900170 1.253432 -0.361838 + 1 C 6.0000 0 12.011 3.206147 -1.405096 -0.398061 + 2 N 7.0000 0 14.007 0.993688 -2.876362 -0.530141 + 3 C 6.0000 0 12.011 0.603652 2.593366 0.066374 + 4 C 6.0000 0 12.011 -1.509031 0.886319 0.148471 + 5 C 6.0000 0 12.011 -1.306524 -1.722900 -0.099630 + 6 N 7.0000 0 14.007 -4.048637 1.330152 0.492834 + 7 C 6.0000 0 12.011 -5.216060 -0.969179 0.429398 + 8 N 7.0000 0 14.007 -3.602159 -2.871461 0.068154 + 9 C 6.0000 0 12.011 1.242940 -5.605867 -0.298019 + 10 O 8.0000 0 15.999 5.300932 -2.388519 -0.355979 + 11 O 8.0000 0 15.999 0.533444 4.905077 0.308170 + 12 H 1.0000 0 1.008 4.779384 4.645401 -1.055983 + 13 C 6.0000 0 12.011 5.221346 2.725182 -0.367393 + 14 H 1.0000 0 1.008 -7.261591 -1.218205 0.656683 + 15 H 1.0000 0 1.008 2.794395 -6.256618 -1.534131 + 16 H 1.0000 0 1.008 -0.558927 -6.479999 -0.887200 + 17 H 1.0000 0 1.008 1.681262 -6.176071 1.673659 + 18 H 1.0000 0 1.008 6.613310 1.804260 -1.620201 + 19 H 1.0000 0 1.008 6.042545 2.861990 1.557782 + 20 H 1.0000 0 1.008 -4.823631 3.063264 0.735774 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.416249271034 0.00000000 0.00000000 + N 2 1 0 1.407754949031 117.06257403 0.00000000 + C 1 2 3 1.425126459798 126.43277206 13.61562161 + C 4 1 2 1.437978174444 110.80754160 352.52360137 + C 3 2 1 1.380613984861 118.72047657 346.96424329 + N 5 4 1 1.376387172442 130.98978164 180.54938017 + C 7 5 4 1.365012615989 106.65053745 180.56556421 + N 8 7 5 1.333889249725 112.73424765 0.02699308 + C 3 2 1 1.455593886944 117.98521647 186.42971305 + O 2 1 3 1.224792372620 121.68806247 178.90377103 + O 4 1 2 1.230539332746 122.47271169 172.87433836 + H 1 2 3 2.084631729152 142.97689033 200.89557060 + C 13 1 2 1.104539966085 41.47462423 327.24939714 + H 8 7 5 1.097053537493 123.43085069 179.88082394 + H 10 3 2 1.104759075835 109.06763029 313.03255759 + H 10 3 2 1.104696499494 108.26899669 193.21906754 + H 10 3 2 1.110613681360 111.57989272 72.81178668 + H 14 13 1 1.104344792901 110.43550588 119.49957302 + H 14 13 1 1.109933843011 109.00765094 238.70936067 + H 7 5 4 1.012833354956 124.51871501 0.69707926 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.676323259620 0.00000000 0.00000000 + N 2 1 0 2.660271317340 117.06257403 0.00000000 + C 1 2 3 2.693098715224 126.43277206 13.61562161 + C 4 1 2 2.717384936255 110.80754160 352.52360137 + C 3 2 1 2.608982328048 118.72047657 346.96424329 + N 5 4 1 2.600994810158 130.98978164 180.54938017 + C 7 5 4 2.579500013566 106.65053745 180.56556421 + N 8 7 5 2.520685374961 112.73424765 0.02699308 + C 3 2 1 2.750673808535 117.98521647 186.42971305 + O 2 1 3 2.314522155167 121.68806247 178.90377103 + O 4 1 2 2.325382335908 122.47271169 172.87433836 + H 1 2 3 3.939383058180 142.97689033 200.89557060 + C 13 1 2 2.087278039872 41.47462423 327.24939714 + H 8 7 5 2.073130740111 123.43085069 179.88082394 + H 10 3 2 2.087692097293 109.06763029 313.03255759 + H 10 3 2 2.087573845146 108.26899669 193.21906754 + H 10 3 2 2.098755698357 111.57989272 72.81178668 + H 14 13 1 2.086909216004 110.43550588 119.49957302 + H 14 13 1 2.097470990061 109.00765094 238.70936067 + H 7 5 4 1.913977660167 124.51871501 0.69707926 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4620 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11815 + la=0 lb=0: 1351 shell pairs + la=1 lb=0: 1656 shell pairs + la=1 lb=1: 539 shell pairs + la=2 lb=0: 606 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 812.537253466044 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.068e-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 ... 103841 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.2 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: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8828513543199961 0.00e+00 1.98e-04 3.95e-03 1.63e-02 0.700 1.9 + 2 -639.8836212796842347 -7.70e-04 1.79e-04 3.70e-03 1.24e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8842037882208160 -5.83e-04 1.35e-04 2.76e-03 9.07e-03 0.700 1.7 + 4 -639.8846117130630091 -4.08e-04 3.29e-04 6.58e-03 6.42e-03 0.000 1.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8855640081823140 -9.52e-04 1.49e-05 4.81e-04 3.54e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8855644026815526 -3.94e-07 2.23e-05 1.10e-03 1.20e-04 1.8 + 7 -639.8855624783208214 1.92e-06 1.59e-05 8.46e-04 3.15e-04 1.3 + 8 -639.8855648226118547 -2.34e-06 6.89e-06 2.11e-04 2.36e-05 1.3 + 9 -639.8855647171152441 1.05e-07 5.10e-06 1.93e-04 6.78e-05 1.3 + 10 -639.8855648504453484 -1.33e-07 3.90e-06 1.26e-04 1.85e-05 1.2 + 11 -639.8855648155621338 3.49e-08 2.50e-06 6.60e-05 2.42e-05 1.4 + 12 -639.8855648643267386 -4.88e-08 8.22e-07 3.88e-05 4.26e-06 1.5 + 13 -639.8855648562142733 8.11e-09 5.79e-07 2.59e-05 1.07e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88556485919969 Eh -17412.17144 eV + +Components: +Nuclear Repulsion : 812.53725346604381 Eh 22110.26273 eV +Electronic Energy : -1452.42281832524350 Eh -39522.43417 eV +One Electron Energy: -2483.18535540629910 Eh -67570.90876 eV +Two Electron Energy: 1030.76253708105560 Eh 28048.47459 eV + +Virial components: +Potential Energy : -1273.76730734522607 Eh -34660.97056 eV +Kinetic Energy : 633.88174248602650 Eh 17248.79913 eV +Virial Ratio : 2.00947151806207 + +DFT components: +N(Alpha) : 47.000007860084 electrons +N(Beta) : 47.000007860084 electrons +N(Total) : 94.000015720168 electrons +E(X) : -81.794066281252 Eh +E(C) : -3.210959116019 Eh +E(XC) : -85.005025397271 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.1125e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5871e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.7877e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.5356e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0735e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4254e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 21 sec +Finished LeanSCF after 21.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025604403 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.911169262094 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 9.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327293 0.000250269 -0.000041784 + 2 C : 0.000347477 -0.000147603 -0.000040354 + 3 N : 0.000133803 -0.000410897 -0.000084416 + 4 C : 0.000031037 0.000445417 0.000021391 + 5 C : -0.000430301 0.000102822 0.000040039 + 6 C : -0.000638659 0.000007464 0.000058511 + 7 N : -0.000356111 -0.000010132 0.000035075 + 8 C : -0.000070929 -0.000017459 0.000001879 + 9 N : -0.000441067 -0.000183141 0.000010376 + 10 C : 0.000104917 -0.000544850 -0.000014499 + 11 O : 0.000435984 -0.000202584 -0.000028510 + 12 O : 0.000009171 0.000504580 0.000035282 + 13 H : 0.000063480 0.000074182 -0.000012595 + 14 C : 0.000419517 0.000282856 -0.000023168 + 15 H : -0.000086294 -0.000013468 0.000009219 + 16 H : 0.000029888 -0.000101599 -0.000018547 + 17 H : 0.000012167 -0.000126269 -0.000017389 + 18 H : 0.000032276 -0.000128761 0.000035398 + 19 H : 0.000095647 0.000037867 -0.000021799 + 20 H : 0.000102403 0.000059927 0.000030498 + 21 H : -0.000121699 0.000121377 0.000025394 + +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 ... 0.0016889889 +RMS gradient ... 0.0002127926 +MAX gradient ... 0.0006386594 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.004677157 0.003625005 -0.003076439 + 2 C : -0.000634758 0.001893730 0.001707484 + 3 N : 0.000006351 -0.004476341 -0.009005462 + 4 C : -0.001269447 -0.002516985 0.001815305 + 5 C : -0.004107014 -0.000287801 0.000365098 + 6 C : -0.001569009 0.001565307 0.004583048 + 7 N : 0.000850239 0.005465747 0.000462270 + 8 C : 0.000467674 0.002726062 -0.000016822 + 9 N : 0.001038537 0.000684420 -0.000536579 + 10 C : -0.000414579 0.002415769 0.004224337 + 11 O : -0.000932419 0.000056923 0.001518772 + 12 O : 0.000329532 0.000126009 0.000073869 + 13 H : 0.001066408 -0.000061517 -0.001463110 + 14 C : -0.003029051 -0.002239346 0.002527994 + 15 H : 0.000459829 -0.002205210 -0.000179724 + 16 H : -0.000437144 -0.000294175 -0.000656042 + 17 H : 0.000362131 -0.000525109 -0.000812610 + 18 H : 0.000029433 -0.000346373 0.000136006 + 19 H : -0.000141715 0.000777034 -0.000944318 + 20 H : -0.000283436 -0.000018519 0.000277491 + 21 H : 0.003531282 -0.006364631 -0.001000568 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000820337 0.0000704082 -0.0002582082 + +Norm of the Cartesian gradient ... 0.0189936427 +RMS gradient ... 0.0023929740 +MAX gradient ... 0.0090054625 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.973 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.438 sec ( 3.7%) +RI-J Coulomb gradient .... 2.341 sec ( 19.6%) +XC gradient .... 9.159 sec ( 76.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.911169262 Eh +Current gradient norm .... 0.018993643 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 .... 0.958438419 +Lowest eigenvalues of augmented Hessian: + -0.001703260 0.013322635 0.014111808 0.014858120 0.016812315 +Length of the computed step .... 0.297671169 +The final length of the internal step .... 0.297671169 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0290497316 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0370965238 RMS(Int)= 0.0292453295 + Iter 5: RMS(Cart)= 0.0000000089 RMS(Int)= 0.0000000057 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000927091 +Previously predicted energy change .... -0.002141936 +Actually observed energy change .... -0.002513036 +Ratio of predicted to observed change .... 1.173254391 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0025130363 0.0000050000 NO + RMS gradient 0.0011808781 0.0001000000 NO + MAX gradient 0.0073216914 0.0003000000 NO + RMS step 0.0290497316 0.0020000000 NO + MAX step 0.1038483223 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0082 Max(Angles) 1.38 + Max(Dihed) 5.95 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) 1.4162 0.000083 -0.0033 1.4130 + 2. B(N 2,C 1) 1.4078 0.001266 -0.0064 1.4014 + 3. B(C 3,N 0) 1.4251 0.000092 -0.0014 1.4237 + 4. B(C 4,C 3) 1.4380 -0.000450 -0.0007 1.4373 + 5. B(C 5,C 4) 1.3911 -0.001199 0.0005 1.3916 + 6. B(C 5,N 2) 1.3806 0.000567 -0.0047 1.3759 + 7. B(N 6,C 4) 1.3764 -0.003978 0.0027 1.3791 + 8. B(C 7,N 6) 1.3650 -0.000284 -0.0021 1.3629 + 9. B(N 8,C 7) 1.3339 -0.000926 -0.0014 1.3325 + 10. B(N 8,C 5) 1.3613 -0.002489 0.0001 1.3614 + 11. B(C 9,N 2) 1.4556 -0.001039 -0.0002 1.4554 + 12. B(O 10,C 1) 1.2248 -0.000841 0.0009 1.2257 + 13. B(O 11,C 3) 1.2305 0.000123 0.0008 1.2313 + 14. B(C 13,H 12) 1.1045 0.000202 0.0002 1.1047 + 15. B(C 13,N 0) 1.4544 -0.002844 0.0025 1.4569 + 16. B(H 14,C 7) 1.0971 -0.000208 0.0009 1.0980 + 17. B(H 15,C 9) 1.1048 0.000157 0.0002 1.1050 + 18. B(H 16,C 9) 1.1047 0.000135 0.0003 1.1050 + 19. B(H 17,C 9) 1.1106 0.000227 0.0007 1.1113 + 20. B(H 18,C 13) 1.1043 0.000127 0.0002 1.1046 + 21. B(H 19,C 13) 1.1099 0.000144 0.0009 1.1108 + 22. B(H 20,N 6) 1.0128 -0.007322 0.0082 1.0210 + 23. A(C 1,N 0,C 13) 115.81 0.000547 -0.14 115.67 + 24. A(C 1,N 0,C 3) 126.43 -0.001975 1.30 127.74 + 25. A(C 3,N 0,C 13) 117.01 0.001301 -0.40 116.61 + 26. A(N 2,C 1,O 10) 121.24 -0.001082 0.40 121.64 + 27. A(N 0,C 1,N 2) 117.06 0.001504 -0.82 116.24 + 28. A(N 0,C 1,O 10) 121.69 -0.000413 0.26 121.95 + 29. A(C 1,N 2,C 9) 117.99 0.001123 0.43 118.41 + 30. A(C 5,N 2,C 9) 120.31 -0.000242 1.02 121.33 + 31. A(C 1,N 2,C 5) 118.72 -0.001498 1.38 120.10 + 32. A(N 0,C 3,C 4) 110.81 0.001237 -0.50 110.31 + 33. A(C 4,C 3,O 11) 126.72 -0.000244 0.06 126.78 + 34. A(N 0,C 3,O 11) 122.47 -0.000992 0.44 122.91 + 35. A(C 3,C 4,N 6) 130.99 -0.000539 0.08 131.07 + 36. A(C 3,C 4,C 5) 124.11 -0.000048 0.08 124.19 + 37. A(C 5,C 4,N 6) 104.90 0.000585 -0.16 104.73 + 38. A(N 2,C 5,C 4) 121.49 0.000591 -0.35 121.14 + 39. A(C 4,C 5,N 8) 111.61 0.000217 0.22 111.83 + 40. A(N 2,C 5,N 8) 126.88 -0.000813 0.17 127.05 + 41. A(C 4,N 6,H 20) 124.52 -0.000496 0.22 124.74 + 42. A(C 4,N 6,C 7) 106.65 -0.000208 -0.16 106.49 + 43. A(C 7,N 6,H 20) 128.83 0.000703 -0.06 128.77 + 44. A(N 6,C 7,N 8) 112.73 -0.000136 0.40 113.14 + 45. A(N 8,C 7,H 14) 123.83 -0.002267 0.53 124.36 + 46. A(N 6,C 7,H 14) 123.43 0.002403 -0.93 122.50 + 47. A(C 5,N 8,C 7) 104.11 -0.000458 -0.30 103.81 + 48. A(H 16,C 9,H 17) 109.37 -0.000388 0.07 109.44 + 49. A(H 15,C 9,H 17) 108.44 0.000350 -0.17 108.27 + 50. A(N 2,C 9,H 17) 111.58 0.000603 -0.31 111.27 + 51. A(H 15,C 9,H 16) 110.11 -0.000949 0.66 110.77 + 52. A(N 2,C 9,H 16) 108.27 0.000309 -0.23 108.04 + 53. A(N 2,C 9,H 15) 109.07 0.000048 0.00 109.07 + 54. A(N 0,C 13,H 18) 109.16 0.000143 -0.10 109.06 + 55. A(N 0,C 13,H 12) 108.33 0.001034 -0.45 107.88 + 56. A(H 18,C 13,H 19) 108.58 0.000629 -0.29 108.30 + 57. A(H 12,C 13,H 19) 109.01 0.000053 -0.13 108.88 + 58. A(N 0,C 13,H 19) 111.33 -0.000339 0.01 111.34 + 59. A(H 12,C 13,H 18) 110.44 -0.001558 0.98 111.42 + 60. D(O 10,C 1,N 0,C 3) -167.48 0.001312 -5.55 -173.03 + 61. D(N 2,C 1,N 0,C 3) 13.62 0.000796 -3.98 9.64 + 62. D(O 10,C 1,N 0,C 13) 2.21 0.000613 -1.65 0.56 + 63. D(N 2,C 1,N 0,C 13) -176.70 0.000096 -0.07 -176.77 + 64. D(C 9,N 2,C 1,N 0) -173.57 0.000943 -2.70 -176.27 + 65. D(C 9,N 2,C 1,O 10) 7.52 0.000422 -1.13 6.40 + 66. D(C 5,N 2,C 1,O 10) 168.06 -0.001561 5.95 174.01 + 67. D(C 5,N 2,C 1,N 0) -13.04 -0.001040 4.38 -8.66 + 68. D(O 11,C 3,N 0,C 13) 3.30 0.000440 -2.11 1.18 + 69. D(O 11,C 3,N 0,C 1) 172.87 -0.000340 1.87 174.75 + 70. D(C 4,C 3,N 0,C 1) -7.48 -0.000182 1.61 -5.86 + 71. D(C 4,C 3,N 0,C 13) -177.06 0.000598 -2.38 -179.43 + 72. D(N 6,C 4,C 3,N 0) -179.45 -0.000082 -0.01 -179.47 + 73. D(C 5,C 4,C 3,O 11) -178.97 0.000208 -0.44 -179.41 + 74. D(C 5,C 4,C 3,N 0) 1.40 0.000045 -0.16 1.24 + 75. D(N 6,C 4,C 3,O 11) 0.18 0.000081 -0.30 -0.12 + 76. D(N 8,C 5,C 4,N 6) 0.25 0.000060 -0.10 0.15 + 77. D(N 2,C 5,C 4,N 6) 178.62 -0.000153 0.76 179.38 + 78. D(N 2,C 5,C 4,C 3) -2.05 -0.000259 0.87 -1.18 + 79. D(N 8,C 5,N 2,C 9) -13.81 -0.001395 5.19 -8.62 + 80. D(N 8,C 5,N 2,C 1) -173.88 0.000372 -1.82 -175.71 + 81. D(N 8,C 5,C 4,C 3) 179.59 -0.000046 0.01 179.59 + 82. D(C 4,C 5,N 2,C 9) 168.09 -0.001170 4.18 172.27 + 83. D(C 4,C 5,N 2,C 1) 8.02 0.000597 -2.83 5.18 + 84. D(H 20,N 6,C 4,C 5) 179.97 -0.000043 -0.00 179.97 + 85. D(H 20,N 6,C 4,C 3) 0.70 0.000068 -0.13 0.57 + 86. D(C 7,N 6,C 4,C 5) -0.16 -0.000057 0.10 -0.06 + 87. D(C 7,N 6,C 4,C 3) -179.43 0.000053 -0.02 -179.46 + 88. D(H 14,C 7,N 6,C 4) 179.88 -0.000024 0.01 179.89 + 89. D(N 8,C 7,N 6,H 20) 179.89 0.000025 0.06 179.95 + 90. D(N 8,C 7,N 6,C 4) 0.03 0.000042 -0.05 -0.03 + 91. D(H 14,C 7,N 6,H 20) -0.26 -0.000042 0.12 -0.14 + 92. D(C 5,N 8,C 7,H 14) -179.73 0.000053 -0.07 -179.80 + 93. D(C 5,N 8,C 7,N 6) 0.12 -0.000006 -0.02 0.11 + 94. D(C 7,N 8,C 5,C 4) -0.23 -0.000032 0.08 -0.15 + 95. D(C 7,N 8,C 5,N 2) -178.49 0.000166 -0.82 -179.32 + 96. D(H 17,C 9,N 2,C 1) 72.81 -0.000554 2.63 75.45 + 97. D(H 16,C 9,N 2,C 5) 33.01 0.001801 -4.99 28.02 + 98. D(H 16,C 9,N 2,C 1) -166.78 -0.000462 2.37 -164.41 + 99. D(H 15,C 9,N 2,C 5) 152.82 0.000865 -4.32 148.50 + 100. D(H 15,C 9,N 2,C 1) -46.97 -0.001397 3.04 -43.92 + 101. D(H 19,C 13,N 0,C 1) -81.37 0.000106 -0.31 -81.68 + 102. D(H 18,C 13,N 0,C 3) -150.81 -0.000208 3.15 -147.66 + 103. D(H 18,C 13,N 0,C 1) 38.49 0.000769 -0.73 37.75 + 104. D(H 12,C 13,N 0,C 3) -30.52 -0.001393 4.03 -26.49 + 105. D(H 12,C 13,N 0,C 1) 158.79 -0.000416 0.14 158.92 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.848 %) +Internal coordinates : 0.000 s ( 0.600 %) +B/P matrices and projection : 0.003 s (58.054 %) +Hessian update/contruction : 0.000 s ( 6.835 %) +Making the step : 0.001 s (17.573 %) +Converting the step to Cartesian: 0.000 s ( 2.155 %) +Storing new data : 0.000 s ( 0.724 %) +Checking convergence : 0.000 s ( 0.971 %) +Final printing : 0.001 s (12.239 %) +Total time : 0.006 s + +Time for energy+gradient : 34.956 s +Time for complete geometry iter : 35.025 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.531708 0.651358 -0.148281 + C 1.703989 -0.750619 -0.179187 + N 0.532207 -1.519046 -0.207378 + C 0.320888 1.373930 0.046657 + C -0.796765 0.471319 0.085772 + C -0.689160 -0.911890 -0.024437 + N -2.146486 0.706863 0.242395 + C -2.757267 -0.511170 0.216841 + N -1.903868 -1.521608 0.054611 + C 0.663206 -2.967707 -0.157033 + O 2.814181 -1.267575 -0.230495 + O 0.282509 2.600320 0.150139 + H 2.496055 2.452473 -0.544289 + C 2.757556 1.437242 -0.195930 + H -3.843820 -0.628577 0.322385 + H 1.475692 -3.280710 -0.837362 + H -0.300695 -3.409358 -0.468422 + H 0.914428 -3.314314 0.868496 + H 3.473539 0.947931 -0.880057 + H 3.228751 1.512232 0.807184 + H -2.566898 1.630727 0.352743 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.894509 1.230888 -0.280210 + 1 C 6.0000 0 12.011 3.220073 -1.418465 -0.338615 + 2 N 7.0000 0 14.007 1.005725 -2.870582 -0.391887 + 3 C 6.0000 0 12.011 0.606390 2.596351 0.088169 + 4 C 6.0000 0 12.011 -1.505668 0.890664 0.162085 + 5 C 6.0000 0 12.011 -1.302323 -1.723223 -0.046179 + 6 N 7.0000 0 14.007 -4.056271 1.335777 0.458060 + 7 C 6.0000 0 12.011 -5.210480 -0.965970 0.409770 + 8 N 7.0000 0 14.007 -3.597789 -2.875422 0.103199 + 9 C 6.0000 0 12.011 1.253278 -5.608154 -0.296750 + 10 O 8.0000 0 15.999 5.318032 -2.395369 -0.435572 + 11 O 8.0000 0 15.999 0.533865 4.913893 0.283722 + 12 H 1.0000 0 1.008 4.716860 4.634501 -1.028557 + 13 C 6.0000 0 12.011 5.211025 2.715994 -0.370254 + 14 H 1.0000 0 1.008 -7.263768 -1.187839 0.609220 + 15 H 1.0000 0 1.008 2.788653 -6.199643 -1.582386 + 16 H 1.0000 0 1.008 -0.568231 -6.442754 -0.885190 + 17 H 1.0000 0 1.008 1.728018 -6.263146 1.641219 + 18 H 1.0000 0 1.008 6.564038 1.791331 -1.663067 + 19 H 1.0000 0 1.008 6.101455 2.857704 1.525357 + 20 H 1.0000 0 1.008 -4.850734 3.081627 0.666588 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.412861103128 0.00000000 0.00000000 + N 2 1 0 1.401552623124 116.26588294 0.00000000 + C 1 2 3 1.423445334645 127.62067837 9.64605425 + C 4 1 2 1.437144806629 110.26940018 354.24086831 + C 3 2 1 1.376169161297 119.83127231 351.34311503 + N 5 4 1 1.379042467146 131.06933684 180.52086960 + C 7 5 4 1.362831463094 106.49054312 180.55987815 + N 8 7 5 1.332514397031 113.14015321 0.00000000 + C 3 2 1 1.455442957925 118.01917076 183.68921224 + O 2 1 3 1.225724731081 121.99641552 177.28742012 + O 4 1 2 1.231346464068 122.92905927 174.82687950 + H 1 2 3 2.081057788670 142.95336159 200.84358618 + C 13 1 2 1.104730299719 41.78254583 327.54046203 + H 8 7 5 1.097962460265 122.49879560 179.88886461 + H 10 3 2 1.104966545973 109.07667225 316.04453063 + H 10 3 2 1.105044622041 108.03200128 195.56385051 + H 10 3 2 1.111286414841 111.26683883 75.43016243 + H 14 13 1 1.104575811194 111.42157301 119.68459004 + H 14 13 1 1.110804431357 108.85252859 239.06955197 + H 7 5 4 1.021003123152 124.73874838 0.58372227 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.669920550182 0.00000000 0.00000000 + N 2 1 0 2.648550619983 116.26588294 0.00000000 + C 1 2 3 2.689921849086 127.62067837 9.64605425 + C 4 1 2 2.715810099315 110.26940018 354.24086831 + C 3 2 1 2.600582828799 119.83127231 351.34311503 + N 5 4 1 2.606012589954 131.06933684 180.52086960 + C 7 5 4 2.575378231939 106.49054312 180.55987815 + N 8 7 5 2.518087279896 113.14015321 0.00000000 + C 3 2 1 2.750388594023 118.01917076 183.68921224 + O 2 1 3 2.316284057318 121.99641552 177.28742012 + O 4 1 2 2.326907593060 122.92905927 174.82687950 + H 1 2 3 3.932629289450 142.95336159 200.84358618 + C 13 1 2 2.087637718314 41.78254583 327.54046203 + H 8 7 5 2.074848355227 122.49879560 179.88886461 + H 10 3 2 2.088084159034 109.07667225 316.04453063 + H 10 3 2 2.088231701419 108.03200128 195.56385051 + H 10 3 2 2.100026980396 111.26683883 75.43016243 + H 14 13 1 2.087345777311 111.42157301 119.68459004 + H 14 13 1 2.099116163611 108.85252859 239.06955197 + H 7 5 4 1.929416284635 124.73874838 0.58372227 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4619 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11817 + la=0 lb=0: 1351 shell pairs + la=1 lb=0: 1655 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 606 shell pairs + la=2 lb=1: 389 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 812.812733342253 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.044e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103840 +Total number of batches ... 1631 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.2 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: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8804493919195693 0.00e+00 2.41e-04 8.27e-03 3.32e-02 0.700 2.0 + 2 -639.8821796093617422 -1.73e-03 2.26e-04 7.88e-03 2.57e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8835029267034997 -1.32e-03 1.75e-04 6.10e-03 1.87e-02 0.700 1.7 + 4 -639.8844357951246593 -9.33e-04 4.28e-04 1.49e-02 1.33e-02 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8866134646858654 -2.18e-03 2.00e-05 4.80e-04 3.28e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -639.8866141227755406 -6.58e-07 3.52e-05 1.16e-03 1.52e-04 1.8 + 7 -639.8866095722975160 4.55e-06 2.52e-05 8.95e-04 3.99e-04 1.3 + 8 -639.8866150830573361 -5.51e-06 4.15e-06 1.02e-04 1.37e-05 1.4 + 9 -639.8866150559250627 2.71e-08 2.88e-06 1.03e-04 3.02e-05 1.2 + 10 -639.8866150952848102 -3.94e-08 2.62e-06 7.39e-05 1.49e-05 1.2 + 11 -639.8866150811942362 1.41e-08 1.60e-06 3.82e-05 2.36e-05 1.5 + 12 -639.8866151011917509 -2.00e-08 6.92e-07 1.80e-05 3.01e-06 1.4 + 13 -639.8866150964871622 4.70e-09 4.26e-07 1.40e-05 6.86e-06 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88661509945007 Eh -17412.20002 eV + +Components: +Nuclear Repulsion : 812.81273334225273 Eh 22117.75892 eV +Electronic Energy : -1452.69934844170280 Eh -39529.95894 eV +One Electron Energy: -2483.72751270599383 Eh -67585.66161 eV +Two Electron Energy: 1031.02816426429104 Eh 28055.70267 eV + +Virial components: +Potential Energy : -1273.77124980025974 Eh -34661.07784 eV +Kinetic Energy : 633.88463470080956 Eh 17248.87783 eV +Virial Ratio : 2.00946856899517 + +DFT components: +N(Alpha) : 47.000008303201 electrons +N(Beta) : 47.000008303201 electrons +N(Total) : 94.000016606401 electrons +E(X) : -81.795787417493 Eh +E(C) : -3.211642157318 Eh +E(XC) : -85.007429574811 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.7046e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3970e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2637e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2849e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.8648e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.7437e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 21 sec +Finished LeanSCF after 21.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025607826 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.912222925313 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 9.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000325230 0.000247404 -0.000030787 + 2 C : 0.000348313 -0.000149136 -0.000035727 + 3 N : 0.000134660 -0.000409127 -0.000061941 + 4 C : 0.000032145 0.000444927 0.000021745 + 5 C : -0.000440354 0.000094939 0.000040724 + 6 C : -0.000686632 0.000024120 0.000061243 + 7 N : -0.000351845 -0.000013635 0.000030931 + 8 C : -0.000016665 -0.000018766 -0.000002952 + 9 N : -0.000440877 -0.000186711 0.000013288 + 10 C : 0.000104652 -0.000544393 -0.000019569 + 11 O : 0.000434125 -0.000201019 -0.000040195 + 12 O : 0.000010957 0.000505241 0.000030664 + 13 H : 0.000062161 0.000074907 -0.000012387 + 14 C : 0.000418174 0.000283603 -0.000026897 + 15 H : -0.000084841 -0.000013026 0.000007895 + 16 H : 0.000030742 -0.000101580 -0.000019827 + 17 H : 0.000011909 -0.000126606 -0.000017709 + 18 H : 0.000030950 -0.000127905 0.000033644 + 19 H : 0.000096006 0.000037395 -0.000023245 + 20 H : 0.000102953 0.000060032 0.000029747 + 21 H : -0.000121764 0.000119337 0.000021355 + +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 ... 0.0017049674 +RMS gradient ... 0.0002148057 +MAX gradient ... 0.0006866316 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.001596254 -0.002186763 -0.002919685 + 2 C : 0.000636366 0.000019449 0.005291320 + 3 N : -0.001100266 0.001851736 -0.005886495 + 4 C : 0.001035919 -0.000710921 0.001098107 + 5 C : -0.000873396 -0.001207040 -0.000080706 + 6 C : -0.002357495 -0.000077848 0.002018531 + 7 N : 0.000284087 -0.000689962 -0.000235629 + 8 C : 0.005262994 0.001772338 -0.000280657 + 9 N : 0.000298358 0.000344663 -0.000442274 + 10 C : 0.000575779 0.001797510 0.002199117 + 11 O : 0.000190344 -0.000150560 -0.001113798 + 12 O : -0.000394235 0.001370379 0.000252985 + 13 H : -0.000023122 0.000179594 -0.000814371 + 14 C : -0.002420002 -0.001584373 0.001106745 + 15 H : -0.000115834 -0.000835298 0.000075540 + 16 H : -0.000002091 -0.000119983 -0.000296062 + 17 H : -0.000274203 0.000139171 -0.000690158 + 18 H : 0.000326606 -0.000140931 0.000623172 + 19 H : -0.000028128 -0.000060349 -0.000419503 + 20 H : 0.000200098 0.000174041 0.000567766 + 21 H : 0.000374476 0.000115147 -0.000053946 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000324280 0.0001103966 -0.0002487299 + +Norm of the Cartesian gradient ... 0.0124438394 +RMS gradient ... 0.0015677764 +MAX gradient ... 0.0058864947 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.008 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.425 sec ( 3.5%) +RI-J Coulomb gradient .... 2.303 sec ( 19.2%) +XC gradient .... 9.246 sec ( 77.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.912222925 Eh +Current gradient norm .... 0.012443839 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 .... 0.958699657 +Lowest eigenvalues of augmented Hessian: + -0.000974860 0.008273846 0.013822928 0.014152516 0.016817260 +Length of the computed step .... 0.296673107 +The final length of the internal step .... 0.296673107 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0289523307 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0334792356 RMS(Int)= 1.0617454694 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000530331 +Previously predicted energy change .... -0.000927091 +Actually observed energy change .... -0.001053663 +Ratio of predicted to observed change .... 1.136525666 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010536632 0.0000050000 NO + RMS gradient 0.0009321441 0.0001000000 NO + MAX gradient 0.0029439691 0.0003000000 NO + RMS step 0.0289523307 0.0020000000 NO + MAX step 0.1100526691 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0053 Max(Angles) 0.84 + Max(Dihed) 6.31 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) 1.4129 -0.002268 0.0015 1.4144 + 2. B(N 2,C 1) 1.4016 -0.002067 -0.0007 1.4009 + 3. B(C 3,N 0) 1.4234 -0.001236 0.0011 1.4245 + 4. B(C 4,C 3) 1.4371 -0.001451 0.0013 1.4384 + 5. B(C 5,C 4) 1.3918 -0.001232 0.0013 1.3931 + 6. B(C 5,N 2) 1.3762 -0.001385 -0.0012 1.3750 + 7. B(N 6,C 4) 1.3790 -0.002921 0.0047 1.3837 + 8. B(C 7,N 6) 1.3628 -0.001897 0.0008 1.3636 + 9. B(N 8,C 7) 1.3325 -0.001819 0.0010 1.3335 + 10. B(N 8,C 5) 1.3614 -0.002944 0.0033 1.3647 + 11. B(C 9,N 2) 1.4554 -0.001548 0.0022 1.4576 + 12. B(O 10,C 1) 1.2257 0.000282 0.0003 1.2261 + 13. B(O 11,C 3) 1.2313 0.001398 -0.0004 1.2310 + 14. B(C 13,H 12) 1.1047 0.000429 -0.0006 1.1041 + 15. B(C 13,N 0) 1.4569 -0.002622 0.0053 1.4622 + 16. B(H 14,C 7) 1.0980 0.000211 0.0001 1.0981 + 17. B(H 15,C 9) 1.1050 0.000216 -0.0002 1.1047 + 18. B(H 16,C 9) 1.1050 0.000376 -0.0004 1.1046 + 19. B(H 17,C 9) 1.1113 0.000693 -0.0008 1.1105 + 20. B(H 18,C 13) 1.1046 0.000266 -0.0003 1.1043 + 21. B(H 19,C 13) 1.1108 0.000610 -0.0006 1.1102 + 22. B(H 20,N 6) 1.0210 -0.000057 0.0021 1.0231 + 23. A(C 1,N 0,C 13) 115.59 -0.000745 -0.00 115.59 + 24. A(C 1,N 0,C 3) 127.62 0.001840 0.59 128.21 + 25. A(C 3,N 0,C 13) 116.51 -0.001137 -0.08 116.43 + 26. A(N 2,C 1,O 10) 121.68 0.000610 0.20 121.88 + 27. A(N 0,C 1,N 2) 116.27 -0.001487 0.06 116.33 + 28. A(N 0,C 1,O 10) 122.00 0.000824 0.10 122.10 + 29. A(C 1,N 2,C 9) 118.02 -0.001207 0.57 118.59 + 30. A(C 5,N 2,C 9) 120.96 0.000079 0.67 121.63 + 31. A(C 1,N 2,C 5) 119.83 0.000902 0.84 120.67 + 32. A(N 0,C 3,C 4) 110.27 -0.001212 0.02 110.29 + 33. A(C 4,C 3,O 11) 126.80 0.000177 -0.04 126.75 + 34. A(N 0,C 3,O 11) 122.93 0.001034 0.04 122.97 + 35. A(C 3,C 4,N 6) 131.07 -0.000457 0.11 131.18 + 36. A(C 3,C 4,C 5) 124.19 0.000214 0.04 124.23 + 37. A(C 5,C 4,N 6) 104.74 0.000244 -0.15 104.59 + 38. A(N 2,C 5,C 4) 121.17 -0.000413 -0.12 121.05 + 39. A(C 4,C 5,N 8) 111.81 0.000832 -0.00 111.81 + 40. A(N 2,C 5,N 8) 127.01 -0.000421 0.14 127.15 + 41. A(C 4,N 6,H 20) 124.74 0.000276 0.09 124.82 + 42. A(C 4,N 6,C 7) 106.49 -0.001301 0.13 106.62 + 43. A(C 7,N 6,H 20) 128.77 0.001025 -0.22 128.55 + 44. A(N 6,C 7,N 8) 113.14 0.001892 -0.08 113.06 + 45. A(N 8,C 7,H 14) 124.36 -0.001790 0.61 124.97 + 46. A(N 6,C 7,H 14) 122.50 -0.000101 -0.53 121.97 + 47. A(C 5,N 8,C 7) 103.82 -0.001667 0.10 103.93 + 48. A(H 16,C 9,H 17) 109.43 0.000316 -0.09 109.34 + 49. A(H 15,C 9,H 17) 108.28 0.000190 -0.16 108.11 + 50. A(N 2,C 9,H 17) 111.27 0.000113 -0.23 111.04 + 51. A(H 15,C 9,H 16) 110.77 -0.000153 0.49 111.27 + 52. A(N 2,C 9,H 16) 108.03 -0.000576 -0.00 108.03 + 53. A(N 2,C 9,H 15) 109.08 0.000108 -0.00 109.08 + 54. A(N 0,C 13,H 18) 109.07 -0.000268 0.02 109.09 + 55. A(N 0,C 13,H 12) 107.87 -0.000137 -0.21 107.66 + 56. A(H 18,C 13,H 19) 108.32 0.000299 -0.26 108.05 + 57. A(H 12,C 13,H 19) 108.85 0.000133 -0.16 108.69 + 58. A(N 0,C 13,H 19) 111.33 0.000261 -0.10 111.23 + 59. A(H 12,C 13,H 18) 111.42 -0.000290 0.73 112.15 + 60. D(O 10,C 1,N 0,C 3) -173.07 -0.000051 -1.93 -175.00 + 61. D(N 2,C 1,N 0,C 3) 9.65 0.001186 -6.31 3.34 + 62. D(O 10,C 1,N 0,C 13) 0.63 -0.000609 1.75 2.39 + 63. D(N 2,C 1,N 0,C 13) -176.65 0.000628 -2.62 -179.27 + 64. D(C 9,N 2,C 1,N 0) -176.31 0.000117 -1.02 -177.33 + 65. D(C 9,N 2,C 1,O 10) 6.39 0.001344 -5.37 1.02 + 66. D(C 5,N 2,C 1,O 10) 174.05 0.000192 1.56 175.61 + 67. D(C 5,N 2,C 1,N 0) -8.66 -0.001035 5.91 -2.74 + 68. D(O 11,C 3,N 0,C 13) 1.18 -0.000000 -1.09 0.08 + 69. D(O 11,C 3,N 0,C 1) 174.83 -0.000539 2.63 177.46 + 70. D(C 4,C 3,N 0,C 1) -5.76 -0.000674 3.25 -2.50 + 71. D(C 4,C 3,N 0,C 13) -179.41 -0.000135 -0.47 -179.88 + 72. D(N 6,C 4,C 3,N 0) -179.48 0.000008 -0.43 -179.91 + 73. D(C 5,C 4,C 3,O 11) -179.36 -0.000209 0.43 -178.93 + 74. D(C 5,C 4,C 3,N 0) 1.25 -0.000073 -0.24 1.01 + 75. D(N 6,C 4,C 3,O 11) -0.09 -0.000127 0.24 0.15 + 76. D(N 8,C 5,C 4,N 6) 0.14 0.000033 -0.14 -0.00 + 77. D(N 2,C 5,C 4,N 6) 179.37 -0.000057 0.46 179.83 + 78. D(N 2,C 5,C 4,C 3) -1.20 0.000002 0.31 -0.89 + 79. D(N 8,C 5,N 2,C 9) -8.55 -0.000770 4.61 -3.94 + 80. D(N 8,C 5,N 2,C 1) -175.83 0.000573 -2.48 -178.32 + 81. D(N 8,C 5,C 4,C 3) 179.57 0.000092 -0.29 179.28 + 82. D(C 4,C 5,N 2,C 9) 172.34 -0.000675 3.92 176.26 + 83. D(C 4,C 5,N 2,C 1) 5.06 0.000668 -3.18 1.88 + 84. D(H 20,N 6,C 4,C 5) 179.96 0.000002 -0.03 179.92 + 85. D(H 20,N 6,C 4,C 3) 0.58 -0.000069 0.13 0.72 + 86. D(C 7,N 6,C 4,C 5) -0.07 0.000061 -0.11 -0.18 + 87. D(C 7,N 6,C 4,C 3) -179.44 -0.000010 0.05 -179.39 + 88. D(H 14,C 7,N 6,C 4) 179.89 -0.000087 0.20 180.09 + 89. D(N 8,C 7,N 6,H 20) 179.95 -0.000077 0.25 180.20 + 90. D(N 8,C 7,N 6,C 4) -0.02 -0.000139 0.33 0.30 + 91. D(H 14,C 7,N 6,H 20) -0.14 -0.000025 0.12 -0.02 + 92. D(C 5,N 8,C 7,H 14) -179.81 0.000097 -0.29 -180.09 + 93. D(C 5,N 8,C 7,N 6) 0.10 0.000152 -0.41 -0.31 + 94. D(C 7,N 8,C 5,C 4) -0.15 -0.000108 0.34 0.19 + 95. D(C 7,N 8,C 5,N 2) -179.33 -0.000013 -0.30 -179.63 + 96. D(H 17,C 9,N 2,C 1) 75.43 -0.000243 2.36 77.79 + 97. D(H 16,C 9,N 2,C 5) 28.06 0.000907 -4.98 23.08 + 98. D(H 16,C 9,N 2,C 1) -164.44 -0.000155 2.12 -162.32 + 99. D(H 15,C 9,N 2,C 5) 148.54 0.000444 -4.38 144.15 + 100. D(H 15,C 9,N 2,C 1) -43.96 -0.000618 2.71 -41.24 + 101. D(H 19,C 13,N 0,C 1) -81.64 -0.000155 0.33 -81.31 + 102. D(H 18,C 13,N 0,C 3) -147.75 -0.000095 3.34 -144.41 + 103. D(H 18,C 13,N 0,C 1) 37.83 0.000204 -0.05 37.78 + 104. D(H 12,C 13,N 0,C 3) -26.58 -0.000685 4.11 -22.47 + 105. D(H 12,C 13,N 0,C 1) 158.99 -0.000385 0.73 159.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.484 %) +Internal coordinates : 0.000 s ( 0.609 %) +B/P matrices and projection : 0.004 s (56.882 %) +Hessian update/contruction : 0.001 s ( 8.436 %) +Making the step : 0.001 s (17.872 %) +Converting the step to Cartesian: 0.000 s ( 2.359 %) +Storing new data : 0.000 s ( 0.890 %) +Checking convergence : 0.000 s ( 1.250 %) +Final printing : 0.001 s (11.201 %) +Total time : 0.006 s + +Time for energy+gradient : 34.903 s +Time for complete geometry iter : 34.940 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534078 0.649414 -0.128160 + C 1.707313 -0.752602 -0.191053 + N 0.536717 -1.521292 -0.151886 + C 0.320644 1.376668 0.035585 + C -0.797441 0.472917 0.081464 + C -0.687761 -0.913758 0.000104 + N -2.153618 0.707696 0.223942 + C -2.763512 -0.511925 0.216337 + N -1.905285 -1.524237 0.086357 + C 0.665116 -2.973238 -0.156025 + O 2.818060 -1.268774 -0.245985 + O 0.280831 2.603914 0.122357 + H 2.487157 2.463740 -0.497317 + C 2.762535 1.440122 -0.188436 + H -3.852130 -0.618249 0.313265 + H 1.455365 -3.263803 -0.871240 + H -0.311774 -3.401996 -0.442372 + H 0.952282 -3.350852 0.848010 + H 3.463152 0.965458 -0.897818 + H 3.258127 1.489251 0.803849 + H -2.580108 1.633366 0.313375 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.898987 1.227215 -0.242188 + 1 C 6.0000 0 12.011 3.226353 -1.422212 -0.361038 + 2 N 7.0000 0 14.007 1.014249 -2.874826 -0.287022 + 3 C 6.0000 0 12.011 0.605929 2.601526 0.067246 + 4 C 6.0000 0 12.011 -1.506945 0.893684 0.153945 + 5 C 6.0000 0 12.011 -1.299679 -1.726752 0.000196 + 6 N 7.0000 0 14.007 -4.069748 1.337351 0.423188 + 7 C 6.0000 0 12.011 -5.222281 -0.967399 0.408818 + 8 N 7.0000 0 14.007 -3.600467 -2.880390 0.163192 + 9 C 6.0000 0 12.011 1.256887 -5.618606 -0.294844 + 10 O 8.0000 0 15.999 5.325361 -2.397635 -0.464845 + 11 O 8.0000 0 15.999 0.530693 4.920684 0.231222 + 12 H 1.0000 0 1.008 4.700045 4.655794 -0.939794 + 13 C 6.0000 0 12.011 5.220434 2.721436 -0.356093 + 14 H 1.0000 0 1.008 -7.279471 -1.168322 0.591984 + 15 H 1.0000 0 1.008 2.750241 -6.167693 -1.646405 + 16 H 1.0000 0 1.008 -0.589167 -6.428842 -0.835962 + 17 H 1.0000 0 1.008 1.799553 -6.332193 1.602507 + 18 H 1.0000 0 1.008 6.544409 1.824452 -1.696631 + 19 H 1.0000 0 1.008 6.156967 2.814276 1.519054 + 20 H 1.0000 0 1.008 -4.875697 3.086614 0.592194 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414077458813 0.00000000 0.00000000 + N 2 1 0 1.400968203925 116.12936169 0.00000000 + C 1 2 3 1.424125459564 128.01068470 3.35048526 + C 4 1 2 1.438396652513 110.18953054 357.59370182 + C 3 2 1 1.375334643229 120.30658963 357.21427330 + N 5 4 1 1.383704392655 131.18762584 180.10753332 + C 7 5 4 1.363636181025 106.62038695 180.64358781 + N 8 7 5 1.333500282551 113.05780078 0.32040479 + C 3 2 1 1.457618030509 118.22059192 182.58323012 + O 2 1 3 1.226054559766 122.03177870 181.60330978 + O 4 1 2 1.230953198508 123.01049277 177.53214247 + H 1 2 3 2.082406261794 143.11855333 197.75518381 + C 13 1 2 1.104099099468 41.99552451 328.62725448 + H 8 7 5 1.098084323751 121.97225506 180.09146073 + H 10 3 2 1.104741417789 109.07721762 318.74479555 + H 10 3 2 1.104600615019 108.02782653 197.67059546 + H 10 3 2 1.110469563663 111.03497296 77.78925479 + H 14 13 1 1.104261714782 112.15053638 120.01331839 + H 14 13 1 1.110249538604 108.68366246 239.41528021 + H 7 5 4 1.023111463288 124.82540112 0.74172391 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672219129308 0.00000000 0.00000000 + N 2 1 0 2.647446227750 116.12936169 0.00000000 + C 1 2 3 2.691207098921 128.01068470 3.35048526 + C 4 1 2 2.718175745199 110.18953054 357.59370182 + C 3 2 1 2.599005818198 120.30658963 357.21427330 + N 5 4 1 2.614822352422 131.18762584 180.10753332 + C 7 5 4 2.576898928443 106.62038695 180.64358781 + N 8 7 5 2.519950333528 113.05780078 0.32040479 + C 3 2 1 2.754498885528 118.22059192 182.58323012 + O 2 1 3 2.316907343203 122.03177870 181.60330978 + O 4 1 2 2.326164428855 123.01049277 177.53214247 + H 1 2 3 3.935177534353 143.11855333 197.75518381 + C 13 1 2 2.086444922704 41.99552451 328.62725448 + H 8 7 5 2.075078643842 121.97225506 180.09146073 + H 10 3 2 2.087658728422 109.07721762 318.74479555 + H 10 3 2 2.087392649747 108.02782653 197.67059546 + H 10 3 2 2.098483355378 111.03497296 77.78925479 + H 14 13 1 2.086752221112 112.15053638 120.01331839 + H 14 13 1 2.098067568274 108.68366246 239.41528021 + H 7 5 4 1.933400470089 124.82540112 0.74172391 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4617 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11806 + la=0 lb=0: 1349 shell pairs + la=1 lb=0: 1655 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 606 shell pairs + la=2 lb=1: 389 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.877810596669 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.124e-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 ... 0.003 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103838 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8835477869193937 0.00e+00 2.16e-04 5.36e-03 1.78e-02 0.700 2.0 + 2 -639.8845387353104570 -9.91e-04 1.99e-04 4.52e-03 1.35e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8852971004656638 -7.58e-04 1.52e-04 3.29e-03 9.84e-03 0.700 1.6 + 4 -639.8858317578193464 -5.35e-04 3.71e-04 7.93e-03 6.96e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8870792984820355 -1.25e-03 1.95e-05 6.40e-04 4.40e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -639.8870791471366601 1.51e-07 4.78e-05 1.87e-03 1.66e-04 1.8 + 7 -639.8870701092974969 9.04e-06 3.72e-05 1.48e-03 5.99e-04 1.3 + 8 -639.8870801919298401 -1.01e-05 7.27e-06 2.45e-04 3.96e-05 1.3 + 9 -639.8870799645520719 2.27e-07 5.36e-06 1.74e-04 1.15e-04 1.5 + 10 -639.8870802258144295 -2.61e-07 2.00e-06 8.43e-05 9.68e-06 1.5 + 11 -639.8870802103252799 1.55e-08 1.28e-06 5.24e-05 1.48e-05 1.5 + 12 -639.8870802317711650 -2.14e-08 5.44e-07 1.50e-05 2.30e-06 1.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88708022457979 Eh -17412.21267 eV + +Components: +Nuclear Repulsion : 811.87781059666884 Eh 22092.31838 eV +Electronic Energy : -1451.76489082124863 Eh -39504.53105 eV +One Electron Energy: -2481.87945335553559 Eh -67535.37336 eV +Two Electron Energy: 1030.11456253428696 Eh 28030.84231 eV + +Virial components: +Potential Energy : -1273.72147689200438 Eh -34659.72345 eV +Kinetic Energy : 633.83439666742447 Eh 17247.51078 eV +Virial Ratio : 2.00954931380969 + +DFT components: +N(Alpha) : 47.000003139799 electrons +N(Beta) : 47.000003139799 electrons +N(Total) : 94.000006279597 electrons +E(X) : -81.785305519692 Eh +E(C) : -3.210827658894 Eh +E(XC) : -84.996133178586 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.1446e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5025e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.4405e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.3970e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3040e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.0377e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 20 sec +Finished LeanSCF after 20.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025569035 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.912649259867 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 9.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000325630 0.000246490 -0.000024464 + 2 C : 0.000353013 -0.000148756 -0.000042268 + 3 N : 0.000136920 -0.000409697 -0.000043102 + 4 C : 0.000032525 0.000446488 0.000016667 + 5 C : -0.000414964 0.000110281 0.000038733 + 6 C : -0.000620612 -0.000001382 0.000050679 + 7 N : -0.000363655 0.000000823 0.000031771 + 8 C : -0.000099650 -0.000018498 0.000006415 + 9 N : -0.000440700 -0.000190006 0.000021597 + 10 C : 0.000105690 -0.000545782 -0.000023976 + 11 O : 0.000432516 -0.000200269 -0.000044227 + 12 O : 0.000011332 0.000505188 0.000024241 + 13 H : 0.000060993 0.000074589 -0.000010805 + 14 C : 0.000416965 0.000283375 -0.000026484 + 15 H : -0.000086626 -0.000012999 0.000007583 + 16 H : 0.000030995 -0.000102099 -0.000021258 + 17 H : 0.000011800 -0.000126760 -0.000016911 + 18 H : 0.000030166 -0.000126402 0.000031983 + 19 H : 0.000096114 0.000037784 -0.000023888 + 20 H : 0.000103570 0.000059409 0.000030043 + 21 H : -0.000122020 0.000118225 0.000017672 + +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 ... 0.0016797328 +RMS gradient ... 0.0002116264 +MAX gradient ... 0.0006206120 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.004022576 -0.003760295 0.000905128 + 2 C : 0.001271773 -0.001068406 -0.005143423 + 3 N : -0.000867097 0.003683693 0.000036770 + 4 C : 0.001665418 0.001097857 0.000142712 + 5 C : 0.002443816 -0.000516185 -0.000290645 + 6 C : -0.000175384 -0.001176571 0.000255918 + 7 N : -0.001899933 -0.001618877 0.000391933 + 8 C : 0.002287750 0.000542496 -0.000729929 + 9 N : -0.000734092 -0.000625970 0.000567422 + 10 C : 0.000412476 -0.000186052 0.000362503 + 11 O : 0.000965840 -0.000352324 0.002334868 + 12 O : -0.000380666 0.000922475 0.000381942 + 13 H : -0.000258009 0.000116146 0.000159014 + 14 C : -0.000121300 0.000541564 -0.000141648 + 15 H : -0.000332063 0.000277060 0.000051044 + 16 H : 0.000133512 0.000191117 0.000141016 + 17 H : -0.000231812 0.000300788 -0.000176768 + 18 H : 0.000179171 -0.000020732 0.000249757 + 19 H : -0.000060651 -0.000527235 0.000247272 + 20 H : 0.000359850 0.000563786 0.000057668 + 21 H : -0.000636022 0.001615664 0.000197444 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000368000 0.0001148583 -0.0001891993 + +Norm of the Cartesian gradient ... 0.0106291534 +RMS gradient ... 0.0013391474 +MAX gradient ... 0.0051434226 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.918 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.438 sec ( 3.7%) +RI-J Coulomb gradient .... 2.129 sec ( 17.9%) +XC gradient .... 9.317 sec ( 78.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.912649260 Eh +Current gradient norm .... 0.010629153 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 .... 0.989368627 +Lowest eigenvalues of augmented Hessian: + -0.000409617 0.006063797 0.013930413 0.014237209 0.016821620 +Length of the computed step .... 0.146992160 +The final length of the internal step .... 0.146992160 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0143449660 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0199409478 RMS(Int)= 0.8664014404 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000209233 +Previously predicted energy change .... -0.000530331 +Actually observed energy change .... -0.000426335 +Ratio of predicted to observed change .... 0.803902834 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004263346 0.0000050000 NO + RMS gradient 0.0006965830 0.0001000000 NO + MAX gradient 0.0024790555 0.0003000000 NO + RMS step 0.0143449660 0.0020000000 NO + MAX step 0.0623838609 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0045 Max(Angles) 0.41 + Max(Dihed) 3.57 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4141 -0.000887 0.0017 1.4157 + 2. B(N 2,C 1) 1.4010 -0.001236 0.0014 1.4024 + 3. B(C 3,N 0) 1.4241 -0.000789 0.0014 1.4255 + 4. B(C 4,C 3) 1.4384 -0.000513 0.0011 1.4395 + 5. B(C 5,C 4) 1.3934 0.000039 0.0004 1.3938 + 6. B(C 5,N 2) 1.3753 -0.000662 0.0005 1.3758 + 7. B(N 6,C 4) 1.3837 0.001237 0.0003 1.3840 + 8. B(C 7,N 6) 1.3636 -0.000984 0.0013 1.3650 + 9. B(N 8,C 7) 1.3335 -0.000106 0.0006 1.3341 + 10. B(N 8,C 5) 1.3647 0.000250 0.0009 1.3656 + 11. B(C 9,N 2) 1.4576 -0.000242 0.0011 1.4587 + 12. B(O 10,C 1) 1.2261 0.000919 -0.0004 1.2257 + 13. B(O 11,C 3) 1.2310 0.000959 -0.0006 1.2303 + 14. B(C 13,H 12) 1.1041 0.000129 -0.0004 1.1037 + 15. B(C 13,N 0) 1.4622 0.000295 0.0013 1.4635 + 16. B(H 14,C 7) 1.0981 0.000307 -0.0004 1.0977 + 17. B(H 15,C 9) 1.1047 -0.000045 -0.0000 1.1047 + 18. B(H 16,C 9) 1.1046 0.000133 -0.0004 1.1042 + 19. B(H 17,C 9) 1.1105 0.000279 -0.0007 1.1097 + 20. B(H 18,C 13) 1.1043 0.000027 -0.0002 1.1041 + 21. B(H 19,C 13) 1.1102 0.000238 -0.0006 1.1097 + 22. B(H 20,N 6) 1.0231 0.001743 -0.0045 1.0186 + 23. A(C 1,N 0,C 13) 115.56 -0.000300 0.06 115.62 + 24. A(C 1,N 0,C 3) 128.01 0.002479 -0.27 127.74 + 25. A(C 3,N 0,C 13) 116.39 -0.002181 0.30 116.69 + 26. A(N 2,C 1,O 10) 121.82 0.001216 -0.19 121.63 + 27. A(N 0,C 1,N 2) 116.13 -0.002212 0.14 116.27 + 28. A(N 0,C 1,O 10) 122.03 0.000951 -0.19 121.84 + 29. A(C 1,N 2,C 9) 118.22 -0.001297 0.41 118.63 + 30. A(C 5,N 2,C 9) 121.25 -0.000291 0.26 121.51 + 31. A(C 1,N 2,C 5) 120.31 0.001561 -0.07 120.23 + 32. A(N 0,C 3,C 4) 110.19 -0.001330 0.17 110.36 + 33. A(C 4,C 3,O 11) 126.80 0.000223 -0.04 126.76 + 34. A(N 0,C 3,O 11) 123.01 0.001107 -0.14 122.87 + 35. A(C 3,C 4,N 6) 131.19 -0.000019 0.07 131.25 + 36. A(C 3,C 4,C 5) 124.21 0.000188 -0.04 124.17 + 37. A(C 5,C 4,N 6) 104.60 -0.000171 -0.03 104.57 + 38. A(N 2,C 5,C 4) 121.07 -0.000665 0.01 121.08 + 39. A(C 4,C 5,N 8) 111.79 0.000209 -0.04 111.75 + 40. A(N 2,C 5,N 8) 127.13 0.000457 0.01 127.15 + 41. A(C 4,N 6,H 20) 124.83 0.000173 -0.00 124.82 + 42. A(C 4,N 6,C 7) 106.62 -0.000527 0.12 106.74 + 43. A(C 7,N 6,H 20) 128.55 0.000354 -0.12 128.43 + 44. A(N 6,C 7,N 8) 113.06 0.001042 -0.18 112.88 + 45. A(N 8,C 7,H 14) 124.97 -0.000204 0.20 125.17 + 46. A(N 6,C 7,H 14) 121.97 -0.000839 -0.03 121.95 + 47. A(C 5,N 8,C 7) 103.93 -0.000555 0.12 104.05 + 48. A(H 16,C 9,H 17) 109.34 0.000283 -0.10 109.24 + 49. A(H 15,C 9,H 17) 108.12 0.000062 -0.05 108.06 + 50. A(N 2,C 9,H 17) 111.03 0.000023 -0.06 110.97 + 51. A(H 15,C 9,H 16) 111.27 0.000310 0.09 111.36 + 52. A(N 2,C 9,H 16) 108.03 -0.000491 0.09 108.12 + 53. A(N 2,C 9,H 15) 109.08 -0.000182 0.03 109.11 + 54. A(N 0,C 13,H 18) 109.09 -0.000575 0.09 109.19 + 55. A(N 0,C 13,H 12) 107.66 -0.000380 0.02 107.67 + 56. A(H 18,C 13,H 19) 108.06 -0.000079 -0.07 107.99 + 57. A(H 12,C 13,H 19) 108.68 -0.000385 0.03 108.72 + 58. A(N 0,C 13,H 19) 111.23 0.000944 -0.18 111.05 + 59. A(H 12,C 13,H 18) 112.15 0.000508 0.11 112.26 + 60. D(O 10,C 1,N 0,C 3) -175.05 0.001307 -3.57 -178.62 + 61. D(N 2,C 1,N 0,C 3) 3.35 -0.000448 -1.12 2.23 + 62. D(O 10,C 1,N 0,C 13) 2.41 0.001192 -2.29 0.12 + 63. D(N 2,C 1,N 0,C 13) -179.20 -0.000563 0.17 -179.03 + 64. D(C 9,N 2,C 1,N 0) -177.42 0.000818 -1.95 -179.37 + 65. D(C 9,N 2,C 1,O 10) 0.98 -0.000937 0.50 1.48 + 66. D(C 5,N 2,C 1,O 10) 175.61 -0.001270 3.31 178.92 + 67. D(C 5,N 2,C 1,N 0) -2.79 0.000485 0.87 -1.92 + 68. D(O 11,C 3,N 0,C 13) 0.10 -0.000015 -0.17 -0.07 + 69. D(O 11,C 3,N 0,C 1) 177.53 -0.000089 1.09 178.62 + 70. D(C 4,C 3,N 0,C 1) -2.41 0.000136 0.83 -1.58 + 71. D(C 4,C 3,N 0,C 13) -179.84 0.000210 -0.43 -180.27 + 72. D(N 6,C 4,C 3,N 0) -179.89 -0.000113 0.01 -179.89 + 73. D(C 5,C 4,C 3,O 11) -178.87 0.000303 -0.56 -179.43 + 74. D(C 5,C 4,C 3,N 0) 1.07 0.000068 -0.28 0.79 + 75. D(N 6,C 4,C 3,O 11) 0.17 0.000122 -0.28 -0.11 + 76. D(N 8,C 5,C 4,N 6) -0.01 -0.000107 0.18 0.17 + 77. D(N 2,C 5,C 4,N 6) 179.85 0.000076 -0.04 179.81 + 78. D(N 2,C 5,C 4,C 3) -0.90 -0.000064 0.18 -0.71 + 79. D(N 8,C 5,N 2,C 9) -3.93 -0.000374 2.11 -1.82 + 80. D(N 8,C 5,N 2,C 1) -178.40 0.000019 -0.82 -179.21 + 81. D(N 8,C 5,C 4,C 3) 179.24 -0.000247 0.40 179.65 + 82. D(C 4,C 5,N 2,C 9) 176.23 -0.000586 2.37 178.60 + 83. D(C 4,C 5,N 2,C 1) 1.77 -0.000193 -0.55 1.22 + 84. D(H 20,N 6,C 4,C 5) 179.92 -0.000034 0.04 179.97 + 85. D(H 20,N 6,C 4,C 3) 0.74 0.000118 -0.20 0.54 + 86. D(C 7,N 6,C 4,C 5) -0.17 -0.000067 0.05 -0.13 + 87. D(C 7,N 6,C 4,C 3) -179.36 0.000085 -0.19 -179.55 + 88. D(H 14,C 7,N 6,C 4) -179.91 -0.000006 0.11 -179.79 + 89. D(N 8,C 7,N 6,H 20) -179.78 0.000196 -0.26 -180.05 + 90. D(N 8,C 7,N 6,C 4) 0.32 0.000231 -0.27 0.05 + 91. D(H 14,C 7,N 6,H 20) -0.01 -0.000041 0.12 0.11 + 92. D(C 5,N 8,C 7,H 14) 179.92 -0.000041 0.01 179.93 + 93. D(C 5,N 8,C 7,N 6) -0.32 -0.000288 0.38 0.06 + 94. D(C 7,N 8,C 5,C 4) 0.20 0.000236 -0.35 -0.16 + 95. D(C 7,N 8,C 5,N 2) -179.65 0.000041 -0.12 -179.78 + 96. D(H 17,C 9,N 2,C 1) 77.79 -0.000039 0.67 78.46 + 97. D(H 16,C 9,N 2,C 5) 23.09 0.000245 -2.20 20.89 + 98. D(H 16,C 9,N 2,C 1) -162.33 0.000012 0.57 -161.76 + 99. D(H 15,C 9,N 2,C 5) 144.17 0.000218 -2.02 142.15 + 100. D(H 15,C 9,N 2,C 1) -41.26 -0.000015 0.75 -40.50 + 101. D(H 19,C 13,N 0,C 1) -81.29 -0.000321 0.93 -80.36 + 102. D(H 18,C 13,N 0,C 3) -144.43 -0.000191 1.84 -142.59 + 103. D(H 18,C 13,N 0,C 1) 37.81 -0.000208 0.79 38.60 + 104. D(H 12,C 13,N 0,C 3) -22.50 -0.000146 2.05 -20.46 + 105. D(H 12,C 13,N 0,C 1) 159.74 -0.000162 0.99 160.73 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.499 %) +Internal coordinates : 0.000 s ( 0.575 %) +B/P matrices and projection : 0.004 s (56.743 %) +Hessian update/contruction : 0.000 s ( 6.229 %) +Making the step : 0.001 s (16.087 %) +Converting the step to Cartesian: 0.000 s ( 5.791 %) +Storing new data : 0.000 s ( 1.255 %) +Checking convergence : 0.000 s ( 1.073 %) +Final printing : 0.001 s (11.748 %) +Total time : 0.007 s + +Time for energy+gradient : 33.827 s +Time for complete geometry iter : 33.863 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.537869 0.653188 -0.111346 + C 1.708570 -0.751043 -0.167351 + N 0.539202 -1.523822 -0.117627 + C 0.319465 1.378380 0.033670 + C -0.798651 0.473439 0.085584 + C -0.686840 -0.914420 0.019653 + N -2.156503 0.707560 0.215517 + C -2.767599 -0.512898 0.217477 + N -1.906038 -1.524516 0.099104 + C 0.664055 -2.976655 -0.157151 + O 2.816438 -1.265373 -0.269498 + O 0.276547 2.606304 0.097039 + H 2.489385 2.469422 -0.481111 + C 2.767678 1.443066 -0.185755 + H -3.856727 -0.616982 0.306072 + H 1.446040 -3.252616 -0.887017 + H -0.316632 -3.398089 -0.439879 + H 0.962092 -3.376778 0.834095 + H 3.457872 0.972636 -0.907780 + H 3.276712 1.481649 0.799501 + H -2.583185 1.629367 0.291155 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.906151 1.234346 -0.210413 + 1 C 6.0000 0 12.011 3.228730 -1.419265 -0.316248 + 2 N 7.0000 0 14.007 1.018944 -2.879606 -0.222284 + 3 C 6.0000 0 12.011 0.603701 2.604761 0.063627 + 4 C 6.0000 0 12.011 -1.509231 0.894670 0.161730 + 5 C 6.0000 0 12.011 -1.297940 -1.728003 0.037139 + 6 N 7.0000 0 14.007 -4.075200 1.337095 0.407269 + 7 C 6.0000 0 12.011 -5.230005 -0.969237 0.410971 + 8 N 7.0000 0 14.007 -3.601890 -2.880917 0.187279 + 9 C 6.0000 0 12.011 1.254882 -5.625062 -0.296972 + 10 O 8.0000 0 15.999 5.322297 -2.391209 -0.509277 + 11 O 8.0000 0 15.999 0.522598 4.925201 0.183377 + 12 H 1.0000 0 1.008 4.704256 4.666532 -0.909168 + 13 C 6.0000 0 12.011 5.230154 2.727000 -0.351026 + 14 H 1.0000 0 1.008 -7.288157 -1.165927 0.578393 + 15 H 1.0000 0 1.008 2.732620 -6.146553 -1.676218 + 16 H 1.0000 0 1.008 -0.598348 -6.421458 -0.831251 + 17 H 1.0000 0 1.008 1.818090 -6.381187 1.576211 + 18 H 1.0000 0 1.008 6.534431 1.838015 -1.715456 + 19 H 1.0000 0 1.008 6.192088 2.799911 1.510838 + 20 H 1.0000 0 1.008 -4.881513 3.079057 0.550203 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415675966222 0.00000000 0.00000000 + N 2 1 0 1.402527162209 116.39771200 0.00000000 + C 1 2 3 1.425287043333 127.71925661 2.23251821 + C 4 1 2 1.439373245425 110.35488322 358.38959759 + C 3 2 1 1.376007480306 120.15932803 358.10082053 + N 5 4 1 1.384001161627 131.23606836 180.11004773 + C 7 5 4 1.364903247241 106.74642733 180.43647766 + N 8 7 5 1.334042913559 112.87867460 0.03994173 + C 3 2 1 1.458723040034 118.45335880 180.67383065 + O 2 1 3 1.225700180963 121.90506222 179.17694977 + O 4 1 2 1.230307030442 122.87989951 178.60371317 + H 1 2 3 2.083462907482 143.37920182 197.15252065 + C 13 1 2 1.103670892897 42.01168536 330.04516719 + H 8 7 5 1.097670484638 121.94735935 180.19479528 + H 10 3 2 1.104699341135 109.10413387 319.51880464 + H 10 3 2 1.104214375631 108.12197844 198.26224322 + H 10 3 2 1.109726409053 110.97068632 78.46962882 + H 14 13 1 1.104079849995 112.26281844 120.20559586 + H 14 13 1 1.109654769962 108.72023429 239.60659615 + H 7 5 4 1.018580523372 124.82325346 0.52856537 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.675239870534 0.00000000 0.00000000 + N 2 1 0 2.650392231961 116.39771200 0.00000000 + C 1 2 3 2.693402174126 127.71925661 2.23251821 + C 4 1 2 2.720021238346 110.35488322 358.38959759 + C 3 2 1 2.600277296006 120.15932803 358.10082053 + N 5 4 1 2.615383164505 131.23606836 180.11004773 + C 7 5 4 2.579293336585 106.74642733 180.43647766 + N 8 7 5 2.520975757525 112.87867460 0.03994173 + C 3 2 1 2.756587050905 118.45335880 180.67383065 + O 2 1 3 2.316237664318 121.90506222 179.17694977 + O 4 1 2 2.324943348174 122.87989951 178.60371317 + H 1 2 3 3.937174305324 143.37920182 197.15252065 + C 13 1 2 2.085635729556 42.01168536 330.04516719 + H 8 7 5 2.074296601255 121.94735935 180.19479528 + H 10 3 2 2.087579215068 109.10413387 319.51880464 + H 10 3 2 2.086662763081 108.12197844 198.26224322 + H 10 3 2 2.097078996691 110.97068632 78.46962882 + H 14 13 1 2.086408546472 112.26281844 120.20559586 + H 14 13 1 2.096943618428 108.72023429 239.60659615 + H 7 5 4 1.924838234519 124.82325346 0.52856537 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4613 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11799 + la=0 lb=0: 1348 shell pairs + la=1 lb=0: 1655 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.369773835293 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.161e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103837 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8853257066934930 0.00e+00 1.40e-04 5.25e-03 1.81e-02 0.700 2.0 + 2 -639.8858795441610710 -5.54e-04 1.33e-04 4.82e-03 1.40e-02 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -639.8863032762494640 -4.24e-04 1.03e-04 3.72e-03 1.02e-02 0.700 1.4 + 4 -639.8866024789101630 -2.99e-04 2.53e-04 9.08e-03 7.23e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8873006528538099 -6.98e-04 9.07e-06 1.64e-04 1.40e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -639.8873009753967835 -3.23e-07 1.15e-05 2.99e-04 4.67e-05 1.9 + 7 -639.8873007885567858 1.87e-07 7.38e-06 2.76e-04 8.67e-05 1.2 + 8 -639.8873010981194511 -3.10e-07 4.21e-06 7.93e-05 2.05e-05 1.4 + 9 -639.8873010888512454 9.27e-09 2.18e-06 5.97e-05 3.25e-05 1.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88730110969163 Eh -17412.21868 eV + +Components: +Nuclear Repulsion : 811.36977383529324 Eh 22078.49400 eV +Electronic Energy : -1451.25707494498488 Eh -39490.71268 eV +One Electron Energy: -2480.87390123562636 Eh -67508.01089 eV +Two Electron Energy: 1029.61682629064148 Eh 28017.29822 eV + +Virial components: +Potential Energy : -1273.70685921282779 Eh -34659.32569 eV +Kinetic Energy : 633.81955810313616 Eh 17247.10700 eV +Virial Ratio : 2.00957329720893 + +DFT components: +N(Alpha) : 46.999998460401 electrons +N(Beta) : 46.999998460401 electrons +N(Total) : 93.999996920802 electrons +E(X) : -81.782629252274 Eh +E(C) : -3.210446796406 Eh +E(XC) : -84.993076048679 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2682e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9659e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1835e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4023e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.2490e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1765e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025544433 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.912845543117 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327000 0.000246887 -0.000020651 + 2 C : 0.000354778 -0.000147827 -0.000037250 + 3 N : 0.000138401 -0.000411083 -0.000033087 + 4 C : 0.000031591 0.000446908 0.000014808 + 5 C : -0.000404208 0.000116940 0.000038474 + 6 C : -0.000591035 -0.000011588 0.000047990 + 7 N : -0.000366926 0.000003870 0.000031430 + 8 C : -0.000136653 -0.000018464 0.000011058 + 9 N : -0.000440156 -0.000189974 0.000023989 + 10 C : 0.000105787 -0.000546449 -0.000026914 + 11 O : 0.000431597 -0.000199227 -0.000050511 + 12 O : 0.000010227 0.000505236 0.000017953 + 13 H : 0.000060708 0.000074292 -0.000010585 + 14 C : 0.000417091 0.000282396 -0.000026610 + 15 H : -0.000087595 -0.000013055 0.000007231 + 16 H : 0.000031126 -0.000102226 -0.000022179 + 17 H : 0.000011793 -0.000126781 -0.000017205 + 18 H : 0.000029544 -0.000125911 0.000030863 + 19 H : 0.000095949 0.000037744 -0.000024325 + 20 H : 0.000103785 0.000059119 0.000029846 + 21 H : -0.000122807 0.000119195 0.000015674 + +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 ... 0.0016707641 +RMS gradient ... 0.0002104965 +MAX gradient ... 0.0005910352 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.002537468 -0.002065147 -0.000163487 + 2 C : 0.001327084 -0.001083597 0.000718642 + 3 N : -0.000429660 0.002269084 -0.000246725 + 4 C : 0.000832491 0.001372897 0.000206494 + 5 C : 0.002050150 0.000235077 -0.000481592 + 6 C : 0.000681657 -0.000849156 0.000199245 + 7 N : -0.002971085 0.001938254 0.000299805 + 8 C : -0.000302599 -0.000252228 0.000382816 + 9 N : -0.000821703 -0.000610303 -0.000310670 + 10 C : -0.000083751 -0.001103987 -0.000267179 + 11 O : 0.000368602 0.000003821 -0.000519192 + 12 O : -0.000038394 -0.000021826 0.000071056 + 13 H : -0.000000659 0.000004763 0.000384549 + 14 C : 0.000843050 0.001235749 -0.000681416 + 15 H : -0.000143700 0.000479412 0.000014446 + 16 H : 0.000079127 0.000113296 0.000347680 + 17 H : 0.000026012 0.000108524 0.000015058 + 18 H : 0.000065462 0.000129600 -0.000099429 + 19 H : 0.000018071 -0.000439438 0.000544541 + 20 H : 0.000129400 0.000469544 -0.000215824 + 21 H : 0.000907915 -0.001934340 -0.000198818 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000470668 0.0000830868 -0.0001378502 + +Norm of the Cartesian gradient ... 0.0072391840 +RMS gradient ... 0.0009120515 +MAX gradient ... 0.0029710854 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.366 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.444 sec ( 3.6%) +RI-J Coulomb gradient .... 2.483 sec ( 20.1%) +XC gradient .... 9.402 sec ( 76.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.912845543 Eh +Current gradient norm .... 0.007239184 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 .... 0.998647651 +Lowest eigenvalues of augmented Hessian: + -0.000093865 0.005701798 0.013853928 0.014120350 0.016789246 +Length of the computed step .... 0.052059531 +The final length of the internal step .... 0.052059531 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0050804900 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0096432318 RMS(Int)= 0.6130392291 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000047060 +Previously predicted energy change .... -0.000209233 +Actually observed energy change .... -0.000196283 +Ratio of predicted to observed change .... 0.938106267 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001962833 0.0000050000 NO + RMS gradient 0.0004701143 0.0001000000 NO + MAX gradient 0.0021465184 0.0003000000 NO + RMS step 0.0050804900 0.0020000000 NO + MAX step 0.0200564817 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0032 Max(Angles) 0.26 + Max(Dihed) 1.15 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) 1.4157 0.000282 0.0001 1.4158 + 2. B(N 2,C 1) 1.4025 0.000141 0.0003 1.4028 + 3. B(C 3,N 0) 1.4253 -0.000037 0.0003 1.4256 + 4. B(C 4,C 3) 1.4394 0.000364 -0.0002 1.4392 + 5. B(C 5,C 4) 1.3939 0.000566 -0.0005 1.3934 + 6. B(C 5,N 2) 1.3760 0.000126 0.0001 1.3761 + 7. B(N 6,C 4) 1.3840 0.001953 -0.0021 1.3819 + 8. B(C 7,N 6) 1.3649 -0.000010 0.0003 1.3652 + 9. B(N 8,C 7) 1.3340 0.000565 -0.0003 1.3337 + 10. B(N 8,C 5) 1.3656 0.001368 -0.0012 1.3644 + 11. B(C 9,N 2) 1.4587 0.000757 -0.0008 1.4579 + 12. B(O 10,C 1) 1.2257 0.000375 -0.0003 1.2254 + 13. B(O 11,C 3) 1.2303 -0.000017 -0.0001 1.2302 + 14. B(C 13,H 12) 1.1037 -0.000098 0.0001 1.1037 + 15. B(C 13,N 0) 1.4635 0.001516 -0.0019 1.4616 + 16. B(H 14,C 7) 1.0977 0.000098 -0.0003 1.0974 + 17. B(H 15,C 9) 1.1047 -0.000201 0.0003 1.1050 + 18. B(H 16,C 9) 1.1042 -0.000069 0.0000 1.1043 + 19. B(H 17,C 9) 1.1097 -0.000118 0.0000 1.1098 + 20. B(H 18,C 13) 1.1041 -0.000159 0.0002 1.1043 + 21. B(H 19,C 13) 1.1097 -0.000115 0.0001 1.1097 + 22. B(H 20,N 6) 1.0186 -0.002147 0.0032 1.0218 + 23. A(C 1,N 0,C 13) 115.60 0.000115 -0.02 115.57 + 24. A(C 1,N 0,C 3) 127.72 0.001073 -0.23 127.49 + 25. A(C 3,N 0,C 13) 116.67 -0.001188 0.23 116.91 + 26. A(N 2,C 1,O 10) 121.69 0.000717 -0.14 121.56 + 27. A(N 0,C 1,N 2) 116.40 -0.001073 0.26 116.66 + 28. A(N 0,C 1,O 10) 121.91 0.000350 -0.08 121.82 + 29. A(C 1,N 2,C 9) 118.45 -0.000509 0.13 118.58 + 30. A(C 5,N 2,C 9) 121.34 -0.000285 0.05 121.39 + 31. A(C 1,N 2,C 5) 120.16 0.000792 -0.16 120.00 + 32. A(N 0,C 3,C 4) 110.35 -0.000516 0.13 110.48 + 33. A(C 4,C 3,O 11) 126.76 0.000204 -0.04 126.72 + 34. A(N 0,C 3,O 11) 122.88 0.000313 -0.09 122.79 + 35. A(C 3,C 4,N 6) 131.24 0.000241 -0.02 131.21 + 36. A(C 3,C 4,C 5) 124.19 0.000110 -0.02 124.17 + 37. A(C 5,C 4,N 6) 104.57 -0.000351 0.05 104.62 + 38. A(N 2,C 5,C 4) 121.14 -0.000392 0.08 121.22 + 39. A(C 4,C 5,N 8) 111.74 -0.000082 -0.00 111.74 + 40. A(N 2,C 5,N 8) 127.12 0.000474 -0.07 127.05 + 41. A(C 4,N 6,H 20) 124.82 -0.000129 0.01 124.83 + 42. A(C 4,N 6,C 7) 106.75 0.000234 -0.00 106.74 + 43. A(C 7,N 6,H 20) 128.43 -0.000105 -0.01 128.42 + 44. A(N 6,C 7,N 8) 112.88 0.000030 -0.04 112.84 + 45. A(N 8,C 7,H 14) 125.17 0.000492 -0.07 125.11 + 46. A(N 6,C 7,H 14) 121.95 -0.000522 0.11 122.06 + 47. A(C 5,N 8,C 7) 104.06 0.000169 0.00 104.07 + 48. A(H 16,C 9,H 17) 109.25 0.000129 -0.04 109.20 + 49. A(H 15,C 9,H 17) 108.06 -0.000078 0.03 108.09 + 50. A(N 2,C 9,H 17) 110.97 -0.000152 0.03 111.01 + 51. A(H 15,C 9,H 16) 111.36 0.000187 -0.07 111.29 + 52. A(N 2,C 9,H 16) 108.12 -0.000026 0.02 108.14 + 53. A(N 2,C 9,H 15) 109.10 -0.000060 0.02 109.12 + 54. A(N 0,C 13,H 18) 109.18 -0.000320 0.06 109.25 + 55. A(N 0,C 13,H 12) 107.68 0.000000 0.01 107.69 + 56. A(H 18,C 13,H 19) 107.98 -0.000205 0.05 108.03 + 57. A(H 12,C 13,H 19) 108.72 -0.000496 0.15 108.87 + 58. A(N 0,C 13,H 19) 111.04 0.000593 -0.12 110.93 + 59. A(H 12,C 13,H 18) 112.26 0.000448 -0.15 112.11 + 60. D(O 10,C 1,N 0,C 3) -178.59 -0.000209 -0.17 -178.76 + 61. D(N 2,C 1,N 0,C 3) 2.23 0.000181 -0.37 1.86 + 62. D(O 10,C 1,N 0,C 13) 0.10 -0.000216 -0.11 -0.01 + 63. D(N 2,C 1,N 0,C 13) -179.07 0.000175 -0.31 -179.39 + 64. D(C 9,N 2,C 1,N 0) -179.33 -0.000105 -0.16 -179.49 + 65. D(C 9,N 2,C 1,O 10) 1.49 0.000288 -0.36 1.13 + 66. D(C 5,N 2,C 1,O 10) 178.92 0.000257 0.03 178.95 + 67. D(C 5,N 2,C 1,N 0) -1.90 -0.000136 0.23 -1.67 + 68. D(O 11,C 3,N 0,C 13) -0.08 -0.000107 0.32 0.25 + 69. D(O 11,C 3,N 0,C 1) 178.60 -0.000099 0.35 178.95 + 70. D(C 4,C 3,N 0,C 1) -1.61 -0.000129 0.32 -1.29 + 71. D(C 4,C 3,N 0,C 13) 179.71 -0.000137 0.30 180.01 + 72. D(N 6,C 4,C 3,N 0) -179.89 -0.000018 0.05 -179.84 + 73. D(C 5,C 4,C 3,O 11) -179.45 -0.000019 -0.16 -179.61 + 74. D(C 5,C 4,C 3,N 0) 0.77 0.000012 -0.14 0.64 + 75. D(N 6,C 4,C 3,O 11) -0.11 -0.000049 0.02 -0.09 + 76. D(N 8,C 5,C 4,N 6) 0.18 0.000074 -0.12 0.07 + 77. D(N 2,C 5,C 4,N 6) 179.81 0.000024 -0.10 179.71 + 78. D(N 2,C 5,C 4,C 3) -0.70 0.000003 0.04 -0.66 + 79. D(N 8,C 5,N 2,C 9) -1.82 -0.000022 0.32 -1.49 + 80. D(N 8,C 5,N 2,C 1) -179.17 0.000014 -0.08 -179.25 + 81. D(N 8,C 5,C 4,C 3) 179.67 0.000053 0.03 179.70 + 82. D(C 4,C 5,N 2,C 9) 178.62 0.000039 0.30 178.92 + 83. D(C 4,C 5,N 2,C 1) 1.27 0.000076 -0.11 1.16 + 84. D(H 20,N 6,C 4,C 5) 179.96 -0.000005 0.03 179.99 + 85. D(H 20,N 6,C 4,C 3) 0.53 0.000019 -0.13 0.40 + 86. D(C 7,N 6,C 4,C 5) -0.13 0.000019 -0.00 -0.13 + 87. D(C 7,N 6,C 4,C 3) -179.56 0.000043 -0.16 -179.73 + 88. D(H 14,C 7,N 6,C 4) -179.81 0.000015 -0.04 -179.85 + 89. D(N 8,C 7,N 6,H 20) 179.94 -0.000086 0.09 180.03 + 90. D(N 8,C 7,N 6,C 4) 0.04 -0.000111 0.12 0.16 + 91. D(H 14,C 7,N 6,H 20) 0.10 0.000040 -0.07 0.03 + 92. D(C 5,N 8,C 7,H 14) 179.91 0.000019 -0.04 179.87 + 93. D(C 5,N 8,C 7,N 6) 0.07 0.000152 -0.19 -0.12 + 94. D(C 7,N 8,C 5,C 4) -0.16 -0.000138 0.20 0.04 + 95. D(C 7,N 8,C 5,N 2) -179.76 -0.000080 0.18 -179.58 + 96. D(H 17,C 9,N 2,C 1) 78.47 -0.000029 -0.22 78.25 + 97. D(H 16,C 9,N 2,C 5) 20.87 0.000024 -0.60 20.27 + 98. D(H 16,C 9,N 2,C 1) -161.74 0.000022 -0.24 -161.98 + 99. D(H 15,C 9,N 2,C 5) 142.12 0.000200 -0.66 141.47 + 100. D(H 15,C 9,N 2,C 1) -40.48 0.000197 -0.30 -40.78 + 101. D(H 19,C 13,N 0,C 1) -80.37 -0.000290 1.12 -79.25 + 102. D(H 18,C 13,N 0,C 3) -142.57 -0.000360 1.15 -141.42 + 103. D(H 18,C 13,N 0,C 1) 38.58 -0.000383 1.15 39.73 + 104. D(H 12,C 13,N 0,C 3) -20.44 -0.000006 1.00 -19.44 + 105. D(H 12,C 13,N 0,C 1) 160.72 -0.000029 1.00 161.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.385 %) +Internal coordinates : 0.000 s ( 0.982 %) +B/P matrices and projection : 0.001 s (32.620 %) +Hessian update/contruction : 0.000 s (10.428 %) +Making the step : 0.001 s (26.574 %) +Converting the step to Cartesian: 0.000 s ( 3.728 %) +Storing new data : 0.000 s ( 2.065 %) +Checking convergence : 0.000 s ( 1.940 %) +Final printing : 0.001 s (20.227 %) +Total time : 0.004 s + +Time for energy+gradient : 29.662 s +Time for complete geometry iter : 29.697 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538557 0.655983 -0.111872 + C 1.706800 -0.748633 -0.167244 + N 0.539292 -1.524483 -0.113421 + C 0.317799 1.378556 0.029512 + C -0.799564 0.473233 0.085167 + C -0.686542 -0.914205 0.022774 + N -2.155554 0.707279 0.212438 + C -2.766676 -0.513531 0.216529 + N -1.904109 -1.524568 0.104542 + C 0.664146 -2.976437 -0.155707 + O 2.814347 -1.263057 -0.268817 + O 0.273167 2.606580 0.086795 + H 2.491517 2.473755 -0.461786 + C 2.768569 1.442318 -0.183155 + H -3.855423 -0.619581 0.304260 + H 1.439254 -3.251758 -0.893557 + H -0.318713 -3.398199 -0.430429 + H 0.970641 -3.378304 0.832293 + H 3.452326 0.982627 -0.918420 + H 3.283821 1.462141 0.799480 + H -2.583908 1.632101 0.284969 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.907451 1.239627 -0.211408 + 1 C 6.0000 0 12.011 3.225385 -1.414712 -0.316046 + 2 N 7.0000 0 14.007 1.019114 -2.880855 -0.214334 + 3 C 6.0000 0 12.011 0.600553 2.605094 0.055769 + 4 C 6.0000 0 12.011 -1.510958 0.894281 0.160942 + 5 C 6.0000 0 12.011 -1.297376 -1.727597 0.043036 + 6 N 7.0000 0 14.007 -4.073406 1.336563 0.401450 + 7 C 6.0000 0 12.011 -5.228260 -0.970432 0.409181 + 8 N 7.0000 0 14.007 -3.598245 -2.881016 0.197555 + 9 C 6.0000 0 12.011 1.255055 -5.624650 -0.294243 + 10 O 8.0000 0 15.999 5.318346 -2.386832 -0.507990 + 11 O 8.0000 0 15.999 0.516211 4.925723 0.164020 + 12 H 1.0000 0 1.008 4.708285 4.674719 -0.872649 + 13 C 6.0000 0 12.011 5.231837 2.725587 -0.346113 + 14 H 1.0000 0 1.008 -7.285694 -1.170838 0.574968 + 15 H 1.0000 0 1.008 2.719797 -6.144932 -1.688577 + 16 H 1.0000 0 1.008 -0.602280 -6.421665 -0.813393 + 17 H 1.0000 0 1.008 1.834246 -6.384069 1.572806 + 18 H 1.0000 0 1.008 6.523951 1.856897 -1.735561 + 19 H 1.0000 0 1.008 6.205523 2.763046 1.510799 + 20 H 1.0000 0 1.008 -4.882879 3.084223 0.538513 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415739018988 0.00000000 0.00000000 + N 2 1 0 1.402824007809 116.63551030 0.00000000 + C 1 2 3 1.425606056707 127.48200594 1.86629565 + C 4 1 2 1.439169318347 110.47673458 358.70331947 + C 3 2 1 1.376102002185 119.99325770 358.32461877 + N 5 4 1 1.381912450464 131.21239657 180.16496881 + C 7 5 4 1.365233508564 106.74208567 180.26936086 + N 8 7 5 1.333700967536 112.83749480 0.16700461 + C 3 2 1 1.457925544599 118.58169680 180.52072502 + O 2 1 3 1.225401876902 121.81325050 179.38270693 + O 4 1 2 1.230169081201 122.79642025 178.94881655 + H 1 2 3 2.082034622849 143.63432321 196.09472670 + C 13 1 2 1.103745567537 41.97690441 331.48522529 + H 8 7 5 1.097412614400 122.05618006 180.16255364 + H 10 3 2 1.104996167246 109.12188302 319.22765689 + H 10 3 2 1.104250060181 108.14192251 198.03201050 + H 10 3 2 1.109765353093 111.00598625 78.25197148 + H 14 13 1 1.104288805545 112.10753403 120.19403283 + H 14 13 1 1.109707153844 108.86803675 239.65833550 + H 7 5 4 1.021784675339 124.83301981 0.39509789 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.675359022994 0.00000000 0.00000000 + N 2 1 0 2.650953188849 116.63551030 0.00000000 + C 1 2 3 2.694005022036 127.48200594 1.86629565 + C 4 1 2 2.719635872019 110.47673458 358.70331947 + C 3 2 1 2.600455916470 119.99325770 358.32461877 + N 5 4 1 2.611436072433 131.21239657 180.16496881 + C 7 5 4 2.579917440039 106.74208567 180.26936086 + N 8 7 5 2.520329573188 112.83749480 0.16700461 + C 3 2 1 2.755080002940 118.58169680 180.52072502 + O 2 1 3 2.315673951339 121.81325050 179.38270693 + O 4 1 2 2.324682661888 122.79642025 178.94881655 + H 1 2 3 3.934475238527 143.63432321 196.09472670 + C 13 1 2 2.085776844174 41.97690441 331.48522529 + H 8 7 5 2.073809297127 122.05618006 180.16255364 + H 10 3 2 2.088140135128 109.12188302 319.22765689 + H 10 3 2 2.086730197108 108.14192251 198.03201050 + H 10 3 2 2.097152590260 111.00598625 78.25197148 + H 14 13 1 2.086803415235 112.10753403 120.19403283 + H 14 13 1 2.097042609619 108.86803675 239.65833550 + H 7 5 4 1.930893204229 124.83301981 0.39509789 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4614 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11801 + la=0 lb=0: 1349 shell pairs + la=1 lb=0: 1655 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.546741191276 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.159e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103830 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4944 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8872205203672365 0.00e+00 4.16e-05 1.40e-03 4.84e-03 0.700 1.9 + 2 -639.8872603064589839 -3.98e-05 3.87e-05 1.29e-03 3.74e-03 0.700 1.3 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -639.8872906811475332 -3.04e-05 1.00e-04 3.26e-03 2.72e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 4 -639.8873616358187064 -7.10e-05 3.28e-05 1.16e-03 1.24e-04 1.7 + 5 -639.8873571166732290 4.52e-06 2.52e-05 8.99e-04 4.09e-04 1.3 + 6 -639.8873622917869852 -5.18e-06 9.59e-06 3.91e-04 3.83e-05 1.3 + 7 -639.8873619558160044 3.36e-07 6.93e-06 2.58e-04 9.07e-05 1.4 + 8 -639.8873623651222715 -4.09e-07 3.64e-06 1.12e-04 1.52e-05 1.3 + 9 -639.8873623208376102 4.43e-08 2.56e-06 7.82e-05 3.18e-05 1.2 + 10 -639.8873623737379148 -5.29e-08 8.98e-07 2.81e-05 6.22e-06 1.5 + 11 -639.8873623651566049 8.58e-09 6.26e-07 2.33e-05 1.47e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88736237469288 Eh -17412.22035 eV + +Components: +Nuclear Repulsion : 811.54674119127594 Eh 22083.30952 eV +Electronic Energy : -1451.43410356596883 Eh -39495.52987 eV +One Electron Energy: -2481.23024880420598 Eh -67517.70760 eV +Two Electron Energy: 1029.79614523823716 Eh 28022.17773 eV + +Virial components: +Potential Energy : -1273.71484788673661 Eh -34659.54307 eV +Kinetic Energy : 633.82748551204384 Eh 17247.32272 eV +Virial Ratio : 2.00956076692975 + +DFT components: +N(Alpha) : 46.999994525423 electrons +N(Beta) : 46.999994525423 electrons +N(Total) : 93.999989050846 electrons +E(X) : -81.784430740406 Eh +E(C) : -3.210634000750 Eh +E(XC) : -84.995064741156 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.5813e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3255e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.2563e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7182e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4694e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6765e-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: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025548561 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.912910935767 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 9.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327427 0.000247462 -0.000020826 + 2 C : 0.000353430 -0.000146844 -0.000037148 + 3 N : 0.000138312 -0.000411674 -0.000031642 + 4 C : 0.000030579 0.000446630 0.000013548 + 5 C : -0.000409540 0.000113579 0.000038646 + 6 C : -0.000606242 -0.000005190 0.000049537 + 7 N : -0.000363993 0.000001107 0.000031289 + 8 C : -0.000118662 -0.000018811 0.000009730 + 9 N : -0.000439421 -0.000189420 0.000025556 + 10 C : 0.000105599 -0.000546404 -0.000027039 + 11 O : 0.000431571 -0.000198746 -0.000050341 + 12 O : 0.000009504 0.000505597 0.000015950 + 13 H : 0.000060611 0.000074122 -0.000010051 + 14 C : 0.000417886 0.000281785 -0.000025877 + 15 H : -0.000087342 -0.000013110 0.000007134 + 16 H : 0.000031092 -0.000102524 -0.000022450 + 17 H : 0.000011870 -0.000126794 -0.000016890 + 18 H : 0.000029626 -0.000125655 0.000030599 + 19 H : 0.000096058 0.000038072 -0.000024630 + 20 H : 0.000103958 0.000058439 0.000029789 + 21 H : -0.000122325 0.000118378 0.000015117 + +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 ... 0.0016747828 +RMS gradient ... 0.0002110028 +MAX gradient ... 0.0006062416 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000438157 -0.000595098 -0.000171081 + 2 C : 0.000851673 -0.000436392 0.000295215 + 3 N : -0.000143993 0.000679078 -0.000125610 + 4 C : 0.000103698 0.000820931 0.000418714 + 5 C : 0.000275022 0.000107801 -0.000257941 + 6 C : 0.000035964 -0.000176363 0.000052324 + 7 N : -0.000115294 -0.000560444 0.000087618 + 8 C : -0.000074381 -0.000452696 -0.000054902 + 9 N : -0.000180116 -0.000131197 0.000122216 + 10 C : -0.000335677 -0.000741919 -0.000180998 + 11 O : -0.000352154 0.000174029 -0.000289450 + 12 O : 0.000167069 -0.000394491 -0.000079858 + 13 H : 0.000088289 0.000015913 0.000236602 + 14 C : 0.000315340 0.000746974 -0.000556318 + 15 H : 0.000027360 0.000293805 -0.000021700 + 16 H : 0.000109907 0.000118294 0.000175656 + 17 H : 0.000058226 0.000000420 0.000017545 + 18 H : -0.000016876 0.000088119 -0.000052971 + 19 H : -0.000065974 -0.000425179 0.000386069 + 20 H : -0.000052346 0.000349758 -0.000033811 + 21 H : -0.000257579 0.000518656 0.000032679 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000621848 0.0001019128 -0.0001309934 + +Norm of the Cartesian gradient ... 0.0026170007 +RMS gradient ... 0.0003297111 +MAX gradient ... 0.0008516734 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.276 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.428 sec ( 3.5%) +RI-J Coulomb gradient .... 2.287 sec ( 18.6%) +XC gradient .... 9.525 sec ( 77.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.912910936 Eh +Current gradient norm .... 0.002617001 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 .... 0.994213258 +Lowest eigenvalues of augmented Hessian: + -0.000078988 0.004405023 0.010099503 0.014057473 0.016897638 +Length of the computed step .... 0.108049636 +The final length of the internal step .... 0.108049636 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0105445647 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0197230816 RMS(Int)= 1.0617016958 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000039955 +Previously predicted energy change .... -0.000047060 +Actually observed energy change .... -0.000065393 +Ratio of predicted to observed change .... 1.389563232 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000653927 0.0000050000 NO + RMS gradient 0.0001897828 0.0001000000 NO + MAX gradient 0.0006080917 0.0003000000 NO + RMS step 0.0105445647 0.0020000000 NO + MAX step 0.0471360224 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0021 Max(Angles) 0.30 + Max(Dihed) 2.70 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) 1.4157 0.000298 -0.0003 1.4154 + 2. B(N 2,C 1) 1.4028 0.000335 -0.0003 1.4025 + 3. B(C 3,N 0) 1.4256 0.000076 0.0002 1.4258 + 4. B(C 4,C 3) 1.4392 0.000318 -0.0005 1.4387 + 5. B(C 5,C 4) 1.3934 0.000188 -0.0004 1.3930 + 6. B(C 5,N 2) 1.3761 -0.000006 0.0002 1.3763 + 7. B(N 6,C 4) 1.3819 0.000337 -0.0016 1.3803 + 8. B(C 7,N 6) 1.3652 0.000084 0.0003 1.3655 + 9. B(N 8,C 7) 1.3337 -0.000011 -0.0001 1.3336 + 10. B(N 8,C 5) 1.3644 0.000306 -0.0010 1.3635 + 11. B(C 9,N 2) 1.4579 0.000518 -0.0014 1.4566 + 12. B(O 10,C 1) 1.2254 -0.000367 0.0001 1.2255 + 13. B(O 11,C 3) 1.2302 -0.000404 0.0002 1.2303 + 14. B(C 13,H 12) 1.1037 -0.000066 0.0001 1.1039 + 15. B(C 13,N 0) 1.4616 0.000608 -0.0021 1.4595 + 16. B(H 14,C 7) 1.0974 -0.000057 -0.0001 1.0973 + 17. B(H 15,C 9) 1.1050 -0.000068 0.0003 1.1053 + 18. B(H 16,C 9) 1.1043 -0.000057 0.0001 1.1043 + 19. B(H 17,C 9) 1.1098 -0.000084 0.0001 1.1099 + 20. B(H 18,C 13) 1.1043 -0.000123 0.0004 1.1047 + 21. B(H 19,C 13) 1.1097 -0.000047 0.0000 1.1097 + 22. B(H 20,N 6) 1.0218 0.000579 0.0005 1.0223 + 23. A(C 1,N 0,C 13) 115.58 0.000272 -0.07 115.52 + 24. A(C 1,N 0,C 3) 127.48 0.000148 -0.20 127.28 + 25. A(C 3,N 0,C 13) 116.92 -0.000420 0.30 117.22 + 26. A(N 2,C 1,O 10) 121.55 0.000128 -0.13 121.42 + 27. A(N 0,C 1,N 2) 116.64 -0.000234 0.24 116.87 + 28. A(N 0,C 1,O 10) 121.81 0.000104 -0.10 121.71 + 29. A(C 1,N 2,C 9) 118.58 0.000050 0.09 118.67 + 30. A(C 5,N 2,C 9) 121.39 -0.000239 0.11 121.49 + 31. A(C 1,N 2,C 5) 119.99 0.000189 -0.15 119.84 + 32. A(N 0,C 3,C 4) 110.48 -0.000072 0.11 110.59 + 33. A(C 4,C 3,O 11) 126.73 0.000217 -0.07 126.65 + 34. A(N 0,C 3,O 11) 122.80 -0.000145 -0.04 122.76 + 35. A(C 3,C 4,N 6) 131.21 0.000167 -0.04 131.17 + 36. A(C 3,C 4,C 5) 124.17 0.000038 -0.02 124.15 + 37. A(C 5,C 4,N 6) 104.62 -0.000205 0.07 104.68 + 38. A(N 2,C 5,C 4) 121.22 -0.000072 0.07 121.29 + 39. A(C 4,C 5,N 8) 111.74 0.000096 -0.04 111.70 + 40. A(N 2,C 5,N 8) 127.05 -0.000024 -0.03 127.01 + 41. A(C 4,N 6,H 20) 124.83 -0.000042 0.02 124.85 + 42. A(C 4,N 6,C 7) 106.74 0.000115 -0.01 106.73 + 43. A(C 7,N 6,H 20) 128.42 -0.000074 -0.01 128.41 + 44. A(N 6,C 7,N 8) 112.84 0.000032 -0.06 112.78 + 45. A(N 8,C 7,H 14) 125.11 0.000282 -0.07 125.03 + 46. A(N 6,C 7,H 14) 122.06 -0.000313 0.13 122.18 + 47. A(C 5,N 8,C 7) 104.07 -0.000037 0.04 104.10 + 48. A(H 16,C 9,H 17) 109.21 0.000025 -0.04 109.17 + 49. A(H 15,C 9,H 17) 108.09 0.000003 0.03 108.12 + 50. A(N 2,C 9,H 17) 111.01 -0.000116 0.05 111.06 + 51. A(H 15,C 9,H 16) 111.29 0.000114 -0.08 111.21 + 52. A(N 2,C 9,H 16) 108.14 0.000118 -0.02 108.12 + 53. A(N 2,C 9,H 15) 109.12 -0.000146 0.06 109.18 + 54. A(N 0,C 13,H 18) 109.24 -0.000395 0.15 109.39 + 55. A(N 0,C 13,H 12) 107.69 0.000186 -0.06 107.63 + 56. A(H 18,C 13,H 19) 108.03 0.000034 0.02 108.05 + 57. A(H 12,C 13,H 19) 108.87 -0.000366 0.26 109.12 + 58. A(N 0,C 13,H 19) 110.93 0.000206 -0.13 110.79 + 59. A(H 12,C 13,H 18) 112.11 0.000341 -0.24 111.86 + 60. D(O 10,C 1,N 0,C 3) -178.75 -0.000141 -0.32 -179.07 + 61. D(N 2,C 1,N 0,C 3) 1.87 0.000102 -0.77 1.09 + 62. D(O 10,C 1,N 0,C 13) -0.03 -0.000157 -0.01 -0.04 + 63. D(N 2,C 1,N 0,C 13) -179.41 0.000086 -0.47 -179.88 + 64. D(C 9,N 2,C 1,N 0) -179.48 -0.000077 -0.27 -179.74 + 65. D(C 9,N 2,C 1,O 10) 1.14 0.000166 -0.72 0.42 + 66. D(C 5,N 2,C 1,O 10) 178.94 0.000167 0.10 179.04 + 67. D(C 5,N 2,C 1,N 0) -1.68 -0.000076 0.56 -1.12 + 68. D(O 11,C 3,N 0,C 13) 0.24 -0.000001 0.11 0.35 + 69. D(O 11,C 3,N 0,C 1) 178.95 -0.000010 0.41 179.35 + 70. D(C 4,C 3,N 0,C 1) -1.30 -0.000083 0.63 -0.66 + 71. D(C 4,C 3,N 0,C 13) 179.99 -0.000075 0.34 180.33 + 72. D(N 6,C 4,C 3,N 0) -179.84 0.000021 -0.02 -179.86 + 73. D(C 5,C 4,C 3,O 11) -179.62 -0.000041 -0.08 -179.70 + 74. D(C 5,C 4,C 3,N 0) 0.64 0.000037 -0.32 0.31 + 75. D(N 6,C 4,C 3,O 11) -0.09 -0.000057 0.22 0.13 + 76. D(N 8,C 5,C 4,N 6) 0.07 -0.000000 -0.05 0.01 + 77. D(N 2,C 5,C 4,N 6) 179.71 -0.000012 -0.03 179.67 + 78. D(N 2,C 5,C 4,C 3) -0.66 -0.000023 0.20 -0.46 + 79. D(N 8,C 5,N 2,C 9) -1.50 0.000040 0.53 -0.97 + 80. D(N 8,C 5,N 2,C 1) -179.24 0.000031 -0.29 -179.53 + 81. D(N 8,C 5,C 4,C 3) 179.70 -0.000011 0.18 179.88 + 82. D(C 4,C 5,N 2,C 9) 178.92 0.000052 0.51 179.43 + 83. D(C 4,C 5,N 2,C 1) 1.18 0.000044 -0.31 0.87 + 84. D(H 20,N 6,C 4,C 5) 179.99 0.000006 0.03 180.02 + 85. D(H 20,N 6,C 4,C 3) 0.40 0.000020 -0.23 0.17 + 86. D(C 7,N 6,C 4,C 5) -0.13 -0.000021 0.12 -0.01 + 87. D(C 7,N 6,C 4,C 3) -179.73 -0.000008 -0.14 -179.87 + 88. D(H 14,C 7,N 6,C 4) -179.84 0.000029 -0.10 -179.94 + 89. D(N 8,C 7,N 6,H 20) -179.96 0.000008 -0.05 -180.01 + 90. D(N 8,C 7,N 6,C 4) 0.17 0.000037 -0.15 0.02 + 91. D(H 14,C 7,N 6,H 20) 0.03 0.000001 -0.01 0.02 + 92. D(C 5,N 8,C 7,H 14) 179.88 -0.000027 0.09 179.97 + 93. D(C 5,N 8,C 7,N 6) -0.12 -0.000036 0.12 -0.01 + 94. D(C 7,N 8,C 5,C 4) 0.03 0.000021 -0.04 -0.01 + 95. D(C 7,N 8,C 5,N 2) -179.58 0.000034 -0.06 -179.65 + 96. D(H 17,C 9,N 2,C 1) 78.25 0.000006 -0.46 77.80 + 97. D(H 16,C 9,N 2,C 5) 20.26 0.000030 -1.31 18.95 + 98. D(H 16,C 9,N 2,C 1) -161.97 0.000042 -0.49 -162.46 + 99. D(H 15,C 9,N 2,C 5) 141.46 0.000154 -1.39 140.07 + 100. D(H 15,C 9,N 2,C 1) -40.77 0.000165 -0.57 -41.34 + 101. D(H 19,C 13,N 0,C 1) -79.26 -0.000274 2.38 -76.87 + 102. D(H 18,C 13,N 0,C 3) -141.41 -0.000362 2.70 -138.71 + 103. D(H 18,C 13,N 0,C 1) 39.72 -0.000355 2.43 42.15 + 104. D(H 12,C 13,N 0,C 3) -19.43 -0.000069 2.46 -16.97 + 105. D(H 12,C 13,N 0,C 1) 161.71 -0.000062 2.18 163.89 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.861 %) +Internal coordinates : 0.000 s ( 1.056 %) +B/P matrices and projection : 0.001 s (33.954 %) +Hessian update/contruction : 0.000 s (10.308 %) +Making the step : 0.001 s (28.063 %) +Converting the step to Cartesian: 0.000 s ( 3.862 %) +Storing new data : 0.000 s ( 1.223 %) +Checking convergence : 0.000 s ( 1.612 %) +Final printing : 0.001 s (19.061 %) +Total time : 0.004 s + +Time for energy+gradient : 31.251 s +Time for complete geometry iter : 31.283 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538666 0.658527 -0.110913 + C 1.704651 -0.746079 -0.165620 + N 0.539826 -1.524925 -0.104715 + C 0.315345 1.378916 0.021405 + C -0.800865 0.473352 0.082588 + C -0.686318 -0.913767 0.026256 + N -2.155575 0.707860 0.205081 + C -2.766614 -0.513288 0.215334 + N -1.902927 -1.523822 0.108325 + C 0.665796 -2.975273 -0.151953 + O 2.812555 -1.260469 -0.264518 + O 0.268206 2.607292 0.071971 + H 2.491539 2.480906 -0.419854 + C 2.769430 1.440042 -0.179184 + H -3.855096 -0.621505 0.302871 + H 1.428027 -3.249333 -0.904042 + H -0.321138 -3.397518 -0.411266 + H 0.988561 -3.379692 0.829917 + H 3.437965 1.005440 -0.943714 + H 3.302257 1.421763 0.794112 + H -2.584544 1.633394 0.272273 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.907657 1.244435 -0.209595 + 1 C 6.0000 0 12.011 3.221324 -1.409885 -0.312977 + 2 N 7.0000 0 14.007 1.020124 -2.881691 -0.197884 + 3 C 6.0000 0 12.011 0.595916 2.605773 0.040450 + 4 C 6.0000 0 12.011 -1.513416 0.894506 0.156069 + 5 C 6.0000 0 12.011 -1.296953 -1.726769 0.049616 + 6 N 7.0000 0 14.007 -4.073447 1.337661 0.387547 + 7 C 6.0000 0 12.011 -5.228144 -0.969973 0.406922 + 8 N 7.0000 0 14.007 -3.596010 -2.879606 0.204705 + 9 C 6.0000 0 12.011 1.258173 -5.622452 -0.287149 + 10 O 8.0000 0 15.999 5.314959 -2.381940 -0.499866 + 11 O 8.0000 0 15.999 0.506836 4.927068 0.136005 + 12 H 1.0000 0 1.008 4.708327 4.688232 -0.793410 + 13 C 6.0000 0 12.011 5.233464 2.721286 -0.338609 + 14 H 1.0000 0 1.008 -7.285075 -1.174475 0.572343 + 15 H 1.0000 0 1.008 2.698580 -6.140349 -1.708393 + 16 H 1.0000 0 1.008 -0.606863 -6.420379 -0.777181 + 17 H 1.0000 0 1.008 1.868110 -6.386693 1.568316 + 18 H 1.0000 0 1.008 6.496812 1.900007 -1.783361 + 19 H 1.0000 0 1.008 6.240361 2.686742 1.500654 + 20 H 1.0000 0 1.008 -4.884081 3.086667 0.514522 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415436663882 0.00000000 0.00000000 + N 2 1 0 1.402543297295 116.87143742 0.00000000 + C 1 2 3 1.425826705422 127.27033617 1.08914077 + C 4 1 2 1.438650168217 110.58508530 359.33958244 + C 3 2 1 1.376262118006 119.83178927 358.88040663 + N 5 4 1 1.380303351527 131.17188419 180.14139799 + C 7 5 4 1.365531092125 106.73295732 180.13084308 + N 8 7 5 1.333636526543 112.78134947 0.00000000 + C 3 2 1 1.456574555359 118.66596436 180.26613590 + O 2 1 3 1.225490853479 121.71301127 179.84392367 + O 4 1 2 1.230320059316 122.76073377 179.35496598 + H 1 2 3 2.079537828193 144.11125171 193.96563586 + C 13 1 2 1.103875725899 41.98214547 334.71944253 + H 8 7 5 1.097344535990 122.18458643 180.05060694 + H 10 3 2 1.105324826118 109.18323066 318.66069092 + H 10 3 2 1.104342979317 108.12198500 197.54111639 + H 10 3 2 1.109865081681 111.05650341 77.79495763 + H 14 13 1 1.104682684311 111.86496802 120.19229729 + H 14 13 1 1.109749676171 109.12412382 239.70482508 + H 7 5 4 1.022322358035 124.85249435 0.16229667 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674787654649 0.00000000 0.00000000 + N 2 1 0 2.650422722855 116.87143742 0.00000000 + C 1 2 3 2.694421987679 127.27033617 1.08914077 + C 4 1 2 2.718654820450 110.58508530 359.33958244 + C 3 2 1 2.600758491522 119.83178927 358.88040663 + N 5 4 1 2.608395316120 131.17188419 180.14139799 + C 7 5 4 2.580479791470 106.73295732 180.13084308 + N 8 7 5 2.520207797360 112.78134947 0.00000000 + C 3 2 1 2.752527003266 118.66596436 180.26613590 + O 2 1 3 2.315842092701 121.71301127 179.84392367 + O 4 1 2 2.324967969176 122.76073377 179.35496598 + H 1 2 3 3.929756980414 144.11125171 193.96563586 + C 13 1 2 2.086022807832 41.98214547 334.71944253 + H 8 7 5 2.073680647576 122.18458643 180.05060694 + H 10 3 2 2.088761210388 109.18323066 318.66069092 + H 10 3 2 2.086905788828 108.12198500 197.54111639 + H 10 3 2 2.097341049979 111.05650341 77.79495763 + H 14 13 1 2.087547738233 111.86496802 120.19229729 + H 14 13 1 2.097122965171 109.12412382 239.70482508 + H 7 5 4 1.931909277271 124.85249435 0.16229667 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4613 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11798 + la=0 lb=0: 1349 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.760853688313 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.173e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103830 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4944 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8869292657039978 0.00e+00 7.77e-05 2.92e-03 1.02e-02 0.700 2.0 + 2 -639.8870645085936530 -1.35e-04 7.34e-05 2.68e-03 7.90e-03 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -639.8871682701327472 -1.04e-04 5.77e-05 2.03e-03 5.74e-03 0.700 1.6 + 4 -639.8872416360271700 -7.34e-05 1.43e-04 4.88e-03 4.08e-03 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8874136257073815 -1.72e-04 1.02e-05 3.71e-04 2.59e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -639.8874134694111717 1.56e-07 2.63e-05 1.07e-03 1.09e-04 2.0 + 7 -639.8874099740015708 3.50e-06 2.10e-05 8.02e-04 3.73e-04 1.3 + 8 -639.8874138388906658 -3.86e-06 4.47e-06 1.42e-04 1.84e-05 1.4 + 9 -639.8874137716601354 6.72e-08 3.29e-06 1.14e-04 5.24e-05 1.5 + 10 -639.8874138500406161 -7.84e-08 1.27e-06 4.65e-05 7.15e-06 1.5 + 11 -639.8874138491565873 8.84e-10 8.44e-07 3.14e-05 1.26e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88741385410697 Eh -17412.22175 eV + +Components: +Nuclear Repulsion : 811.76085368831343 Eh 22089.13582 eV +Electronic Energy : -1451.64826754242040 Eh -39501.35757 eV +One Electron Energy: -2481.65529510080887 Eh -67529.27370 eV +Two Electron Energy: 1030.00702755838847 Eh 28027.91613 eV + +Virial components: +Potential Energy : -1273.72469627481087 Eh -34659.81106 eV +Kinetic Energy : 633.83728242070401 Eh 17247.58931 eV +Virial Ratio : 2.00954524386811 + +DFT components: +N(Alpha) : 46.999989467307 electrons +N(Beta) : 46.999989467307 electrons +N(Total) : 93.999978934615 electrons +E(X) : -81.786867272231 Eh +E(C) : -3.210867189979 Eh +E(XC) : -84.997734462210 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.8403e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1446e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.4384e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5873e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2591e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3066e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025555491 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.912969344895 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 9.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327786 0.000247972 -0.000020500 + 2 C : 0.000352356 -0.000145775 -0.000036639 + 3 N : 0.000138400 -0.000412307 -0.000028639 + 4 C : 0.000029377 0.000446652 0.000011263 + 5 C : -0.000413372 0.000111044 0.000038223 + 6 C : -0.000613069 -0.000002043 0.000049877 + 7 N : -0.000362435 -0.000000603 0.000030695 + 8 C : -0.000109387 -0.000018683 0.000009354 + 9 N : -0.000438868 -0.000188793 0.000026734 + 10 C : 0.000105860 -0.000546604 -0.000026923 + 11 O : 0.000431302 -0.000198073 -0.000049138 + 12 O : 0.000008758 0.000506225 0.000013260 + 13 H : 0.000060302 0.000073908 -0.000008940 + 14 C : 0.000418989 0.000280950 -0.000024972 + 15 H : -0.000087229 -0.000013168 0.000007108 + 16 H : 0.000031132 -0.000103063 -0.000022920 + 17 H : 0.000011961 -0.000126836 -0.000016197 + 18 H : 0.000029726 -0.000125068 0.000030210 + 19 H : 0.000096449 0.000038949 -0.000025569 + 20 H : 0.000104220 0.000056979 0.000029404 + 21 H : -0.000122258 0.000118337 0.000014310 + +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 ... 0.0016768733 +RMS gradient ... 0.0002112662 +MAX gradient ... 0.0006130689 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.001495210 0.000713990 0.000154326 + 2 C : -0.000222006 0.000302097 -0.000623952 + 3 N : 0.000419980 -0.000960697 0.000345169 + 4 C : -0.000592992 -0.000173764 0.000041015 + 5 C : -0.001090538 0.000036463 0.000148116 + 6 C : -0.000210449 0.000385250 0.000051969 + 7 N : 0.001441857 -0.000926215 -0.000239752 + 8 C : -0.000119028 -0.000428765 0.000189598 + 9 N : 0.000449409 0.000330572 -0.000117457 + 10 C : -0.000379304 -0.000000404 -0.000170730 + 11 O : -0.000586757 0.000062342 0.000079747 + 12 O : 0.000297365 -0.000420700 0.000015054 + 13 H : 0.000145975 0.000046720 0.000045857 + 14 C : -0.000313571 0.000108078 -0.000422004 + 15 H : 0.000068757 0.000086631 -0.000000819 + 16 H : 0.000119664 0.000141906 -0.000004949 + 17 H : 0.000050723 -0.000065738 0.000022243 + 18 H : -0.000122887 -0.000002658 0.000050438 + 19 H : -0.000172233 -0.000382735 0.000193928 + 20 H : -0.000191921 0.000245597 0.000218925 + 21 H : -0.000487253 0.000902030 0.000023278 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001393167 0.0001336655 -0.0001123894 + +Norm of the Cartesian gradient ... 0.0035286594 +RMS gradient ... 0.0004445693 +MAX gradient ... 0.0014952097 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.212 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.434 sec ( 3.6%) +RI-J Coulomb gradient .... 2.255 sec ( 18.5%) +XC gradient .... 9.472 sec ( 77.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.912969345 Eh +Current gradient norm .... 0.003528659 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 .... 0.976401197 +Lowest eigenvalues of augmented Hessian: + -0.000113671 0.001929202 0.008062464 0.014058939 0.017005013 +Length of the computed step .... 0.221184271 +The final length of the internal step .... 0.221184271 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0215853746 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0416327285 RMS(Int)= 2.0316018326 + Iter 5: RMS(Cart)= 0.0000000880 RMS(Int)= 0.0000000643 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000059616 +Previously predicted energy change .... -0.000039955 +Actually observed energy change .... -0.000058409 +Ratio of predicted to observed change .... 1.461872630 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000584091 0.0000050000 NO + RMS gradient 0.0002375404 0.0001000000 NO + MAX gradient 0.0010218465 0.0003000000 NO + RMS step 0.0215853746 0.0020000000 NO + MAX step 0.0983009505 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0022 Max(Angles) 0.48 + Max(Dihed) 5.63 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) 1.4154 0.000189 -0.0008 1.4147 + 2. B(N 2,C 1) 1.4025 0.000126 -0.0005 1.4021 + 3. B(C 3,N 0) 1.4258 0.000121 0.0001 1.4259 + 4. B(C 4,C 3) 1.4387 0.000034 -0.0007 1.4379 + 5. B(C 5,C 4) 1.3930 -0.000181 -0.0004 1.3926 + 6. B(C 5,N 2) 1.3763 -0.000032 0.0003 1.3765 + 7. B(N 6,C 4) 1.3803 -0.000841 -0.0014 1.3789 + 8. B(C 7,N 6) 1.3655 0.000149 0.0002 1.3658 + 9. B(N 8,C 7) 1.3336 -0.000229 0.0000 1.3337 + 10. B(N 8,C 5) 1.3635 -0.000512 -0.0009 1.3626 + 11. B(C 9,N 2) 1.4566 -0.000098 -0.0017 1.4549 + 12. B(O 10,C 1) 1.2255 -0.000563 0.0004 1.2259 + 13. B(O 11,C 3) 1.2303 -0.000431 0.0005 1.2308 + 14. B(C 13,H 12) 1.1039 -0.000002 0.0002 1.1040 + 15. B(C 13,N 0) 1.4595 -0.000441 -0.0022 1.4573 + 16. B(H 14,C 7) 1.0973 -0.000077 -0.0000 1.0973 + 17. B(H 15,C 9) 1.1053 0.000053 0.0004 1.1057 + 18. B(H 16,C 9) 1.1043 -0.000026 0.0002 1.1045 + 19. B(H 17,C 9) 1.1099 0.000008 0.0001 1.1099 + 20. B(H 18,C 13) 1.1047 -0.000091 0.0008 1.1055 + 21. B(H 19,C 13) 1.1097 0.000098 -0.0002 1.1095 + 22. B(H 20,N 6) 1.0223 0.001022 -0.0003 1.0221 + 23. A(C 1,N 0,C 13) 115.51 0.000352 -0.18 115.33 + 24. A(C 1,N 0,C 3) 127.27 -0.000606 -0.23 127.04 + 25. A(C 3,N 0,C 13) 117.21 0.000254 0.41 117.62 + 26. A(N 2,C 1,O 10) 121.42 -0.000457 -0.11 121.30 + 27. A(N 0,C 1,N 2) 116.87 0.000475 0.26 117.13 + 28. A(N 0,C 1,O 10) 121.71 -0.000018 -0.15 121.56 + 29. A(C 1,N 2,C 9) 118.67 0.000420 0.01 118.68 + 30. A(C 5,N 2,C 9) 121.49 -0.000078 0.13 121.61 + 31. A(C 1,N 2,C 5) 119.83 -0.000340 -0.20 119.63 + 32. A(N 0,C 3,C 4) 110.59 0.000357 0.07 110.66 + 33. A(C 4,C 3,O 11) 126.65 0.000142 -0.12 126.53 + 34. A(N 0,C 3,O 11) 122.76 -0.000500 0.04 122.80 + 35. A(C 3,C 4,N 6) 131.17 0.000072 -0.08 131.09 + 36. A(C 3,C 4,C 5) 124.14 -0.000145 -0.00 124.14 + 37. A(C 5,C 4,N 6) 104.68 0.000074 0.08 104.77 + 38. A(N 2,C 5,C 4) 121.29 0.000261 0.07 121.35 + 39. A(C 4,C 5,N 8) 111.70 0.000064 -0.06 111.64 + 40. A(N 2,C 5,N 8) 127.01 -0.000325 -0.01 127.01 + 41. A(C 4,N 6,H 20) 124.85 0.000051 0.02 124.87 + 42. A(C 4,N 6,C 7) 106.73 0.000017 -0.02 106.71 + 43. A(C 7,N 6,H 20) 128.41 -0.000068 -0.00 128.41 + 44. A(N 6,C 7,N 8) 112.78 -0.000133 -0.05 112.73 + 45. A(N 8,C 7,H 14) 125.03 0.000147 -0.13 124.90 + 46. A(N 6,C 7,H 14) 122.18 -0.000014 0.18 122.37 + 47. A(C 5,N 8,C 7) 104.10 -0.000022 0.05 104.15 + 48. A(H 16,C 9,H 17) 109.17 -0.000085 -0.04 109.13 + 49. A(H 15,C 9,H 17) 108.12 0.000106 0.02 108.14 + 50. A(N 2,C 9,H 17) 111.06 -0.000016 0.07 111.13 + 51. A(H 15,C 9,H 16) 111.21 0.000072 -0.14 111.06 + 52. A(N 2,C 9,H 16) 108.12 0.000162 -0.06 108.06 + 53. A(N 2,C 9,H 15) 109.18 -0.000240 0.15 109.34 + 54. A(N 0,C 13,H 18) 109.39 -0.000472 0.34 109.73 + 55. A(N 0,C 13,H 12) 107.63 0.000317 -0.18 107.45 + 56. A(H 18,C 13,H 19) 108.06 0.000290 -0.04 108.01 + 57. A(H 12,C 13,H 19) 109.12 -0.000225 0.48 109.61 + 58. A(N 0,C 13,H 19) 110.80 -0.000134 -0.16 110.64 + 59. A(H 12,C 13,H 18) 111.86 0.000218 -0.45 111.42 + 60. D(O 10,C 1,N 0,C 3) -179.07 -0.000022 -0.48 -179.55 + 61. D(N 2,C 1,N 0,C 3) 1.09 -0.000074 -0.92 0.17 + 62. D(O 10,C 1,N 0,C 13) -0.04 -0.000017 -0.01 -0.05 + 63. D(N 2,C 1,N 0,C 13) -179.88 -0.000068 -0.45 -180.34 + 64. D(C 9,N 2,C 1,N 0) -179.73 -0.000037 -0.33 -180.06 + 65. D(C 9,N 2,C 1,O 10) 0.42 -0.000089 -0.76 -0.34 + 66. D(C 5,N 2,C 1,O 10) 179.04 -0.000019 0.40 179.44 + 67. D(C 5,N 2,C 1,N 0) -1.12 0.000033 0.83 -0.29 + 68. D(O 11,C 3,N 0,C 13) 0.34 -0.000006 0.35 0.70 + 69. D(O 11,C 3,N 0,C 1) 179.35 0.000000 0.82 180.18 + 70. D(C 4,C 3,N 0,C 1) -0.66 0.000067 0.61 -0.05 + 71. D(C 4,C 3,N 0,C 13) -179.67 0.000061 0.14 -179.53 + 72. D(N 6,C 4,C 3,N 0) -179.86 -0.000017 0.16 -179.70 + 73. D(C 5,C 4,C 3,O 11) -179.70 0.000050 -0.50 -180.21 + 74. D(C 5,C 4,C 3,N 0) 0.31 -0.000019 -0.27 0.04 + 75. D(N 6,C 4,C 3,O 11) 0.13 0.000053 -0.07 0.05 + 76. D(N 8,C 5,C 4,N 6) 0.02 -0.000008 -0.11 -0.09 + 77. D(N 2,C 5,C 4,N 6) 179.68 -0.000012 -0.03 179.65 + 78. D(N 2,C 5,C 4,C 3) -0.46 -0.000010 0.31 -0.15 + 79. D(N 8,C 5,N 2,C 9) -0.96 0.000075 0.70 -0.26 + 80. D(N 8,C 5,N 2,C 1) -179.53 -0.000004 -0.48 -180.02 + 81. D(N 8,C 5,C 4,C 3) 179.88 -0.000005 0.23 180.11 + 82. D(C 4,C 5,N 2,C 9) 179.44 0.000078 0.60 180.04 + 83. D(C 4,C 5,N 2,C 1) 0.86 -0.000001 -0.58 0.28 + 84. D(H 20,N 6,C 4,C 5) -179.99 0.000022 -0.07 -180.05 + 85. D(H 20,N 6,C 4,C 3) 0.16 0.000020 -0.43 -0.27 + 86. D(C 7,N 6,C 4,C 5) -0.02 0.000048 -0.10 -0.12 + 87. D(C 7,N 6,C 4,C 3) -179.87 0.000046 -0.47 -180.34 + 88. D(H 14,C 7,N 6,C 4) -179.95 -0.000012 -0.09 -180.04 + 89. D(N 8,C 7,N 6,H 20) 179.98 -0.000049 0.23 180.21 + 90. D(N 8,C 7,N 6,C 4) 0.01 -0.000077 0.27 0.28 + 91. D(H 14,C 7,N 6,H 20) 0.02 0.000016 -0.14 -0.12 + 92. D(C 5,N 8,C 7,H 14) 179.96 0.000002 0.01 179.96 + 93. D(C 5,N 8,C 7,N 6) -0.00 0.000069 -0.34 -0.34 + 94. D(C 7,N 8,C 5,C 4) -0.01 -0.000036 0.28 0.28 + 95. D(C 7,N 8,C 5,N 2) -179.64 -0.000034 0.20 -179.45 + 96. D(H 17,C 9,N 2,C 1) 77.79 0.000101 -1.22 76.57 + 97. D(H 16,C 9,N 2,C 5) 18.95 0.000021 -2.45 16.50 + 98. D(H 16,C 9,N 2,C 1) -162.46 0.000089 -1.26 -163.72 + 99. D(H 15,C 9,N 2,C 5) 140.07 0.000065 -2.57 137.50 + 100. D(H 15,C 9,N 2,C 1) -41.34 0.000132 -1.39 -42.73 + 101. D(H 19,C 13,N 0,C 1) -76.87 -0.000289 5.15 -71.72 + 102. D(H 18,C 13,N 0,C 3) -138.72 -0.000316 5.63 -133.09 + 103. D(H 18,C 13,N 0,C 1) 42.15 -0.000312 5.21 47.37 + 104. D(H 12,C 13,N 0,C 3) -16.98 -0.000137 5.18 -11.80 + 105. D(H 12,C 13,N 0,C 1) 163.90 -0.000133 4.76 168.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.157 %) +Internal coordinates : 0.000 s ( 1.132 %) +B/P matrices and projection : 0.001 s (32.252 %) +Hessian update/contruction : 0.000 s (12.377 %) +Making the step : 0.001 s (26.792 %) +Converting the step to Cartesian: 0.000 s ( 4.101 %) +Storing new data : 0.000 s ( 1.358 %) +Checking convergence : 0.000 s ( 1.509 %) +Final printing : 0.001 s (19.296 %) +Total time : 0.004 s + +Time for energy+gradient : 32.618 s +Time for complete geometry iter : 32.654 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538099 0.661442 -0.106608 + C 1.701932 -0.742757 -0.159404 + N 0.540615 -1.525162 -0.089018 + C 0.312163 1.379609 0.014920 + C -0.802522 0.473632 0.080676 + C -0.686397 -0.913226 0.031983 + N -2.156486 0.709132 0.193463 + C -2.768044 -0.512037 0.203967 + N -1.902544 -1.522538 0.112044 + C 0.669415 -2.973413 -0.141567 + O 2.810869 -1.256163 -0.257191 + O 0.260217 2.608786 0.050305 + H 2.489788 2.492036 -0.331680 + C 2.770694 1.435841 -0.175270 + H -3.856633 -0.623197 0.285962 + H 1.406182 -3.247469 -0.919193 + H -0.324646 -3.397494 -0.369524 + H 1.024102 -3.379062 0.828810 + H 3.402353 1.059605 -1.000831 + H 3.346170 1.339475 0.768465 + H -2.585579 1.634780 0.254042 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.906586 1.249945 -0.201461 + 1 C 6.0000 0 12.011 3.216185 -1.403608 -0.301229 + 2 N 7.0000 0 14.007 1.021615 -2.882138 -0.168219 + 3 C 6.0000 0 12.011 0.589902 2.607084 0.028195 + 4 C 6.0000 0 12.011 -1.516546 0.895034 0.152456 + 5 C 6.0000 0 12.011 -1.297103 -1.725748 0.060438 + 6 N 7.0000 0 14.007 -4.075167 1.340065 0.365592 + 7 C 6.0000 0 12.011 -5.230845 -0.967609 0.385441 + 8 N 7.0000 0 14.007 -3.595287 -2.877179 0.211733 + 9 C 6.0000 0 12.011 1.265012 -5.618936 -0.267523 + 10 O 8.0000 0 15.999 5.311773 -2.373803 -0.486020 + 11 O 8.0000 0 15.999 0.491740 4.929891 0.095062 + 12 H 1.0000 0 1.008 4.705017 4.709266 -0.626784 + 13 C 6.0000 0 12.011 5.235852 2.713346 -0.331213 + 14 H 1.0000 0 1.008 -7.287980 -1.177672 0.540390 + 15 H 1.0000 0 1.008 2.657298 -6.136828 -1.737023 + 16 H 1.0000 0 1.008 -0.613491 -6.420333 -0.698299 + 17 H 1.0000 0 1.008 1.935272 -6.385502 1.566224 + 18 H 1.0000 0 1.008 6.429516 2.002363 -1.891296 + 19 H 1.0000 0 1.008 6.323344 2.531240 1.452188 + 20 H 1.0000 0 1.008 -4.886035 3.089287 0.480070 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414710211069 0.00000000 0.00000000 + N 2 1 0 1.402057713504 117.13565583 0.00000000 + C 1 2 3 1.425992318750 127.05810494 0.17683706 + C 4 1 2 1.437929116147 110.67277545 359.94981056 + C 3 2 1 1.376468818989 119.64894282 359.71758810 + N 5 4 1 1.378912329480 131.09508423 180.29815859 + C 7 5 4 1.365784073676 106.71405901 179.66246971 + N 8 7 5 1.333661276327 112.72718542 0.29571042 + C 3 2 1 1.454916637756 118.70782758 179.94191447 + O 2 1 3 1.225924149870 121.56132515 180.27872294 + O 4 1 2 1.230782316275 122.79966725 180.17987795 + H 1 2 3 2.075437982160 144.91747755 189.66846940 + C 13 1 2 1.104047653433 42.05584093 341.98496247 + H 8 7 5 1.097317853648 122.36828978 179.97112119 + H 10 3 2 1.105727489362 109.33583310 317.27186895 + H 10 3 2 1.104521003513 108.05750731 196.27508158 + H 10 3 2 1.109948287391 111.13121028 76.56966042 + H 14 13 1 1.105484861600 111.41793671 120.22782058 + H 14 13 1 1.109547223482 109.60591808 239.72507190 + H 7 5 4 1.022064516635 124.87286321 359.73656852 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673414857782 0.00000000 0.00000000 + N 2 1 0 2.649505102475 117.13565583 0.00000000 + C 1 2 3 2.694734951513 127.05810494 0.17683706 + C 4 1 2 2.717292229509 110.67277545 359.94981056 + C 3 2 1 2.601149099771 119.64894282 359.71758810 + N 5 4 1 2.605766665405 131.09508423 180.29815859 + C 7 5 4 2.580957857319 106.71405901 179.66246971 + N 8 7 5 2.520254567674 112.72718542 0.29571042 + C 3 2 1 2.749393993044 118.70782758 179.94191447 + O 2 1 3 2.316660904215 121.56132515 180.27872294 + O 4 1 2 2.325841508234 122.79966725 180.17987795 + H 1 2 3 3.922009394221 144.91747755 189.66846940 + C 13 1 2 2.086347703786 42.05584093 341.98496247 + H 8 7 5 2.073630225257 122.36828978 179.97112119 + H 10 3 2 2.089522133643 109.33583310 317.27186895 + H 10 3 2 2.087242205803 108.05750731 196.27508158 + H 10 3 2 2.097498285983 111.13121028 76.56966042 + H 14 13 1 2.089063633619 111.41793671 120.22782058 + H 14 13 1 2.096740385034 109.60591808 239.72507190 + H 7 5 4 1.931422027638 124.87286321 359.73656852 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4612 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11800 + la=0 lb=0: 1349 shell pairs + la=1 lb=0: 1653 shell pairs + la=1 lb=1: 538 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.990275760517 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.211e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103840 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8854642258303329 0.00e+00 1.43e-04 6.45e-03 2.14e-02 0.700 1.9 + 2 -639.8860289765897278 -5.65e-04 1.37e-04 5.92e-03 1.66e-02 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -639.8864625159752677 -4.34e-04 1.08e-04 4.49e-03 1.21e-02 0.700 1.4 + 4 -639.8867694368776711 -3.07e-04 2.67e-04 1.08e-02 8.57e-03 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8874881601824427 -7.19e-04 1.70e-05 6.30e-04 4.22e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -639.8874878338375538 3.26e-07 4.22e-05 1.84e-03 1.88e-04 1.7 + 7 -639.8874787804360267 9.05e-06 3.35e-05 1.38e-03 6.37e-04 1.5 + 8 -639.8874888235858407 -1.00e-05 7.80e-06 2.84e-04 3.04e-05 1.6 + 9 -639.8874886107845441 2.13e-07 5.81e-06 2.21e-04 8.92e-05 1.5 + 10 -639.8874888526287350 -2.42e-07 1.75e-06 6.16e-05 1.05e-05 1.5 + 11 -639.8874888479518859 4.68e-09 1.16e-06 4.26e-05 1.84e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88748885520488 Eh -17412.22379 eV + +Components: +Nuclear Repulsion : 811.99027576051697 Eh 22095.37871 eV +Electronic Energy : -1451.87776461572184 Eh -39507.60250 eV +One Electron Energy: -2482.10779977081575 Eh -67541.58698 eV +Two Electron Energy: 1030.23003515509390 Eh 28033.98448 eV + +Virial components: +Potential Energy : -1273.73403071869689 Eh -34660.06506 eV +Kinetic Energy : 633.84654186349212 Eh 17247.84127 eV +Virial Ratio : 2.00953061441962 + +DFT components: +N(Alpha) : 46.999996419294 electrons +N(Beta) : 46.999996419294 electrons +N(Total) : 93.999992838587 electrons +E(X) : -81.789236307530 Eh +E(C) : -3.211096706712 Eh +E(XC) : -85.000333014242 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.6768e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2646e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1606e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.2220e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8408e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.3888e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 18.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025563711 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913052566338 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.4 sec) +XC gradient ... done ( 9.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000328093 0.000248454 -0.000019536 + 2 C : 0.000351283 -0.000144271 -0.000034982 + 3 N : 0.000138581 -0.000413017 -0.000023458 + 4 C : 0.000027817 0.000446919 0.000009467 + 5 C : -0.000416880 0.000108605 0.000037127 + 6 C : -0.000616733 -0.000000177 0.000048112 + 7 N : -0.000361502 -0.000001688 0.000029960 + 8 C : -0.000103127 -0.000018384 0.000009006 + 9 N : -0.000438365 -0.000188303 0.000027965 + 10 C : 0.000106586 -0.000547082 -0.000025791 + 11 O : 0.000430781 -0.000196681 -0.000046933 + 12 O : 0.000007769 0.000507161 0.000009849 + 13 H : 0.000059759 0.000073620 -0.000006918 + 14 C : 0.000420571 0.000279526 -0.000024426 + 15 H : -0.000087205 -0.000013230 0.000006548 + 16 H : 0.000031190 -0.000104107 -0.000023753 + 17 H : 0.000012168 -0.000126876 -0.000014643 + 18 H : 0.000029889 -0.000123937 0.000029668 + 19 H : 0.000097274 0.000041132 -0.000028135 + 20 H : 0.000104347 0.000053760 0.000027713 + 21 H : -0.000122298 0.000118577 0.000013159 + +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 ... 0.0016781202 +RMS gradient ... 0.0002114233 +MAX gradient ... 0.0006167327 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.003235842 0.001947429 0.000183960 + 2 C : -0.001806314 0.001262134 -0.001466932 + 3 N : 0.000972085 -0.002637383 0.000790697 + 4 C : -0.001111551 -0.001675551 0.000578771 + 5 C : -0.002308765 0.000013799 0.000115610 + 6 C : -0.000315696 0.000920182 -0.000366364 + 7 N : 0.002650567 -0.000622362 0.000079341 + 8 C : -0.000330933 -0.000187962 -0.000640004 + 9 N : 0.001078371 0.000732514 0.000585717 + 10 C : -0.000200929 0.001039266 -0.000147514 + 11 O : -0.000329978 -0.000237108 0.000365554 + 12 O : 0.000241872 -0.000042473 -0.000307025 + 13 H : 0.000175421 0.000082917 -0.000141252 + 14 C : -0.000965424 -0.000740569 -0.000271597 + 15 H : 0.000088307 -0.000219553 -0.000004020 + 16 H : 0.000073665 0.000139887 -0.000178617 + 17 H : 0.000008508 -0.000151996 0.000026819 + 18 H : -0.000253237 -0.000187746 0.000179281 + 19 H : -0.000263397 -0.000247984 -0.000000529 + 20 H : -0.000209655 0.000142193 0.000498217 + 21 H : -0.000428757 0.000670366 0.000119886 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002562549 0.0001996962 -0.0000771154 + +Norm of the Cartesian gradient ... 0.0074307342 +RMS gradient ... 0.0009361845 +MAX gradient ... 0.0032358422 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.221 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.368 sec ( 3.0%) +RI-J Coulomb gradient .... 2.412 sec ( 19.7%) +XC gradient .... 9.411 sec ( 77.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913052566 Eh +Current gradient norm .... 0.007430734 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 .... 0.944409967 +Lowest eigenvalues of augmented Hessian: + -0.000162126 0.000926084 0.007487863 0.014060433 0.017362887 +Length of the computed step .... 0.348122283 +The final length of the internal step .... 0.348122283 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0339732562 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0646545061 RMS(Int)= 0.8669978060 + Iter 5: RMS(Cart)= 0.0000013458 RMS(Int)= 0.0000009466 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000090887 +Previously predicted energy change .... -0.000059616 +Actually observed energy change .... -0.000083221 +Ratio of predicted to observed change .... 1.395954995 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000832214 0.0000050000 NO + RMS gradient 0.0004377571 0.0001000000 NO + MAX gradient 0.0018479831 0.0003000000 NO + RMS step 0.0339732562 0.0020000000 NO + MAX step 0.1544732441 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.74 + Max(Dihed) 8.85 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) 1.4147 -0.000068 -0.0010 1.4137 + 2. B(N 2,C 1) 1.4021 -0.000197 -0.0004 1.4016 + 3. B(C 3,N 0) 1.4260 0.000159 -0.0001 1.4259 + 4. B(C 4,C 3) 1.4379 -0.000396 -0.0006 1.4373 + 5. B(C 5,C 4) 1.3926 -0.000545 -0.0002 1.3924 + 6. B(C 5,N 2) 1.3765 -0.000033 0.0002 1.3767 + 7. B(N 6,C 4) 1.3789 -0.001848 -0.0006 1.3783 + 8. B(C 7,N 6) 1.3658 0.000221 -0.0000 1.3658 + 9. B(N 8,C 7) 1.3337 -0.000350 0.0001 1.3337 + 10. B(N 8,C 5) 1.3626 -0.001223 -0.0004 1.3622 + 11. B(C 9,N 2) 1.4549 -0.000864 -0.0012 1.4537 + 12. B(O 10,C 1) 1.2259 -0.000228 0.0005 1.2265 + 13. B(O 11,C 3) 1.2308 -0.000061 0.0006 1.2314 + 14. B(C 13,H 12) 1.1040 0.000055 0.0002 1.1043 + 15. B(C 13,N 0) 1.4573 -0.001478 -0.0016 1.4557 + 16. B(H 14,C 7) 1.0973 -0.000066 -0.0000 1.0973 + 17. B(H 15,C 9) 1.1057 0.000143 0.0004 1.1062 + 18. B(H 16,C 9) 1.1045 0.000045 0.0002 1.1047 + 19. B(H 17,C 9) 1.1099 0.000141 -0.0001 1.1099 + 20. B(H 18,C 13) 1.1055 -0.000070 0.0013 1.1068 + 21. B(H 19,C 13) 1.1095 0.000307 -0.0008 1.1088 + 22. B(H 20,N 6) 1.0221 0.000794 0.0000 1.0221 + 23. A(C 1,N 0,C 13) 115.32 0.000293 -0.30 115.02 + 24. A(C 1,N 0,C 3) 127.06 -0.001307 -0.13 126.93 + 25. A(C 3,N 0,C 13) 117.62 0.001014 0.42 118.04 + 26. A(N 2,C 1,O 10) 121.30 -0.000994 -0.03 121.28 + 27. A(N 0,C 1,N 2) 117.14 0.001163 0.21 117.34 + 28. A(N 0,C 1,O 10) 121.56 -0.000170 -0.18 121.38 + 29. A(C 1,N 2,C 9) 118.71 0.000690 -0.11 118.60 + 30. A(C 5,N 2,C 9) 121.64 0.000175 0.12 121.76 + 31. A(C 1,N 2,C 5) 119.65 -0.000864 -0.20 119.45 + 32. A(N 0,C 3,C 4) 110.67 0.000777 0.01 110.68 + 33. A(C 4,C 3,O 11) 126.53 -0.000083 -0.15 126.38 + 34. A(N 0,C 3,O 11) 122.80 -0.000695 0.15 122.95 + 35. A(C 3,C 4,N 6) 131.10 -0.000072 -0.11 130.98 + 36. A(C 3,C 4,C 5) 124.14 -0.000349 0.05 124.19 + 37. A(C 5,C 4,N 6) 104.76 0.000421 0.06 104.82 + 38. A(N 2,C 5,C 4) 121.34 0.000580 0.00 121.35 + 39. A(C 4,C 5,N 8) 111.65 -0.000052 -0.05 111.60 + 40. A(N 2,C 5,N 8) 127.01 -0.000528 0.04 127.05 + 41. A(C 4,N 6,H 20) 124.87 0.000164 0.00 124.88 + 42. A(C 4,N 6,C 7) 106.71 -0.000111 -0.03 106.69 + 43. A(C 7,N 6,H 20) 128.41 -0.000053 0.03 128.44 + 44. A(N 6,C 7,N 8) 112.73 -0.000323 -0.02 112.71 + 45. A(N 8,C 7,H 14) 124.90 -0.000076 -0.19 124.71 + 46. A(N 6,C 7,H 14) 122.37 0.000398 0.21 122.57 + 47. A(C 5,N 8,C 7) 104.15 0.000063 0.03 104.18 + 48. A(H 16,C 9,H 17) 109.13 -0.000259 0.02 109.15 + 49. A(H 15,C 9,H 17) 108.14 0.000177 -0.02 108.12 + 50. A(N 2,C 9,H 17) 111.13 0.000207 0.06 111.19 + 51. A(H 15,C 9,H 16) 111.06 0.000002 -0.21 110.85 + 52. A(N 2,C 9,H 16) 108.06 0.000168 -0.11 107.94 + 53. A(N 2,C 9,H 15) 109.34 -0.000295 0.26 109.60 + 54. A(N 0,C 13,H 18) 109.73 -0.000461 0.56 110.29 + 55. A(N 0,C 13,H 12) 107.45 0.000369 -0.31 107.14 + 56. A(H 18,C 13,H 19) 108.02 0.000479 -0.14 107.87 + 57. A(H 12,C 13,H 19) 109.61 -0.000115 0.74 110.35 + 58. A(N 0,C 13,H 19) 110.64 -0.000341 -0.17 110.47 + 59. A(H 12,C 13,H 18) 111.42 0.000054 -0.68 110.74 + 60. D(O 10,C 1,N 0,C 3) -179.54 0.000132 -0.51 -180.06 + 61. D(N 2,C 1,N 0,C 3) 0.18 -0.000186 -0.88 -0.70 + 62. D(O 10,C 1,N 0,C 13) -0.05 0.000141 -0.05 -0.11 + 63. D(N 2,C 1,N 0,C 13) 179.67 -0.000176 -0.42 179.25 + 64. D(C 9,N 2,C 1,N 0) 179.94 0.000022 -0.24 179.70 + 65. D(C 9,N 2,C 1,O 10) -0.34 -0.000292 -0.60 -0.94 + 66. D(C 5,N 2,C 1,O 10) 179.44 -0.000117 0.27 179.71 + 67. D(C 5,N 2,C 1,N 0) -0.28 0.000197 0.64 0.35 + 68. D(O 11,C 3,N 0,C 13) 0.70 0.000179 -0.21 0.49 + 69. D(O 11,C 3,N 0,C 1) -179.82 0.000185 0.26 -179.56 + 70. D(C 4,C 3,N 0,C 1) -0.05 0.000063 0.85 0.80 + 71. D(C 4,C 3,N 0,C 13) -179.53 0.000057 0.38 -179.15 + 72. D(N 6,C 4,C 3,N 0) -179.70 0.000034 0.01 -179.69 + 73. D(C 5,C 4,C 3,O 11) 179.79 -0.000080 -0.01 179.78 + 74. D(C 5,C 4,C 3,N 0) 0.03 0.000049 -0.66 -0.62 + 75. D(N 6,C 4,C 3,O 11) 0.06 -0.000095 0.66 0.71 + 76. D(N 8,C 5,C 4,N 6) -0.10 -0.000070 -0.02 -0.12 + 77. D(N 2,C 5,C 4,N 6) 179.64 -0.000019 -0.01 179.63 + 78. D(N 2,C 5,C 4,C 3) -0.15 -0.000030 0.51 0.35 + 79. D(N 8,C 5,N 2,C 9) -0.26 0.000139 0.44 0.19 + 80. D(N 8,C 5,N 2,C 1) 179.98 -0.000042 -0.47 179.51 + 81. D(N 8,C 5,C 4,C 3) -179.89 -0.000081 0.49 -179.40 + 82. D(C 4,C 5,N 2,C 9) -179.95 0.000078 0.43 -179.52 + 83. D(C 4,C 5,N 2,C 1) 0.28 -0.000103 -0.48 -0.20 + 84. D(H 20,N 6,C 4,C 5) 179.96 -0.000015 0.04 180.00 + 85. D(H 20,N 6,C 4,C 3) -0.26 -0.000003 -0.53 -0.80 + 86. D(C 7,N 6,C 4,C 5) -0.11 -0.000098 0.26 0.15 + 87. D(C 7,N 6,C 4,C 3) 179.66 -0.000086 -0.31 179.35 + 88. D(H 14,C 7,N 6,C 4) 179.97 0.000016 -0.17 179.80 + 89. D(N 8,C 7,N 6,H 20) -179.78 0.000155 -0.16 -179.94 + 90. D(N 8,C 7,N 6,C 4) 0.30 0.000242 -0.39 -0.10 + 91. D(H 14,C 7,N 6,H 20) -0.11 -0.000071 0.06 -0.05 + 92. D(C 5,N 8,C 7,H 14) 179.99 -0.000045 0.21 180.19 + 93. D(C 5,N 8,C 7,N 6) -0.35 -0.000276 0.38 0.04 + 94. D(C 7,N 8,C 5,C 4) 0.27 0.000210 -0.23 0.04 + 95. D(C 7,N 8,C 5,N 2) -179.45 0.000152 -0.25 -179.70 + 96. D(H 17,C 9,N 2,C 1) 76.57 0.000256 -2.47 74.10 + 97. D(H 16,C 9,N 2,C 5) 16.50 -0.000009 -3.39 13.12 + 98. D(H 16,C 9,N 2,C 1) -163.72 0.000168 -2.48 -166.20 + 99. D(H 15,C 9,N 2,C 5) 137.50 -0.000080 -3.55 133.95 + 100. D(H 15,C 9,N 2,C 1) -42.73 0.000097 -2.64 -45.37 + 101. D(H 19,C 13,N 0,C 1) -71.72 -0.000305 8.36 -63.36 + 102. D(H 18,C 13,N 0,C 3) -133.09 -0.000218 8.85 -124.24 + 103. D(H 18,C 13,N 0,C 1) 47.37 -0.000215 8.43 55.79 + 104. D(H 12,C 13,N 0,C 3) -11.80 -0.000198 8.17 -3.63 + 105. D(H 12,C 13,N 0,C 1) 168.66 -0.000194 7.74 176.40 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.843 %) +Internal coordinates : 0.000 s ( 1.034 %) +B/P matrices and projection : 0.001 s (33.487 %) +Hessian update/contruction : 0.000 s (10.528 %) +Making the step : 0.001 s (27.992 %) +Converting the step to Cartesian: 0.000 s ( 4.108 %) +Storing new data : 0.000 s ( 1.197 %) +Checking convergence : 0.000 s ( 1.605 %) +Final printing : 0.001 s (19.206 %) +Total time : 0.004 s + +Time for energy+gradient : 31.819 s +Time for complete geometry iter : 31.851 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.536317 0.664056 -0.103597 + C 1.699259 -0.739436 -0.149892 + N 0.540878 -1.524875 -0.073653 + C 0.308080 1.381127 -0.000624 + C -0.804612 0.474202 0.072701 + C -0.687502 -0.912696 0.033805 + N -2.158684 0.711018 0.173374 + C -2.770043 -0.510146 0.192510 + N -1.904020 -1.520980 0.108642 + C 0.674532 -2.971463 -0.125343 + O 2.810366 -1.250675 -0.240867 + O 0.250807 2.610892 0.026199 + H 2.492779 2.498069 -0.189606 + C 2.772487 1.430015 -0.169171 + H -3.858530 -0.624747 0.271024 + H 1.372305 -3.250828 -0.936927 + H -0.328030 -3.399719 -0.303869 + H 1.076760 -3.371578 0.828580 + H 3.345291 1.157354 -1.076137 + H 3.409074 1.214940 0.712805 + H -2.587764 1.637291 0.224397 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.903218 1.254883 -0.195770 + 1 C 6.0000 0 12.011 3.211134 -1.397332 -0.283254 + 2 N 7.0000 0 14.007 1.022112 -2.881596 -0.139185 + 3 C 6.0000 0 12.011 0.582186 2.609952 -0.001179 + 4 C 6.0000 0 12.011 -1.520497 0.896111 0.137385 + 5 C 6.0000 0 12.011 -1.299191 -1.724746 0.063882 + 6 N 7.0000 0 14.007 -4.079321 1.343629 0.327629 + 7 C 6.0000 0 12.011 -5.234622 -0.964036 0.363792 + 8 N 7.0000 0 14.007 -3.598077 -2.874235 0.205303 + 9 C 6.0000 0 12.011 1.274680 -5.615251 -0.236864 + 10 O 8.0000 0 15.999 5.310821 -2.363433 -0.455172 + 11 O 8.0000 0 15.999 0.473956 4.933871 0.049509 + 12 H 1.0000 0 1.008 4.710669 4.720667 -0.358303 + 13 C 6.0000 0 12.011 5.239241 2.702337 -0.319687 + 14 H 1.0000 0 1.008 -7.291564 -1.180601 0.512162 + 15 H 1.0000 0 1.008 2.593280 -6.143175 -1.770535 + 16 H 1.0000 0 1.008 -0.619888 -6.424538 -0.574229 + 17 H 1.0000 0 1.008 2.034781 -6.371358 1.565789 + 18 H 1.0000 0 1.008 6.321684 2.187081 -2.033605 + 19 H 1.0000 0 1.008 6.442216 2.295905 1.347007 + 20 H 1.0000 0 1.008 -4.890165 3.094031 0.424049 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413677002337 0.00000000 0.00000000 + N 2 1 0 1.401632008985 117.34182188 0.00000000 + C 1 2 3 1.425959906515 126.93369653 359.28490463 + C 4 1 2 1.437349713225 110.68165264 0.80156649 + C 3 2 1 1.376672799727 119.50412440 0.34969437 + N 5 4 1 1.378305809301 130.98269324 180.31563291 + C 7 5 4 1.365784218661 106.68767257 179.34562241 + N 8 7 5 1.333721698097 112.71297964 359.88609782 + C 3 2 1 1.453668267893 118.66744875 179.69667224 + O 2 1 3 1.226458090197 121.37842091 180.64686307 + O 4 1 2 1.231389901144 122.94546430 180.43231167 + H 1 2 3 2.070223019107 145.57902273 182.48454646 + C 13 1 2 1.104261795239 42.21776747 354.23164081 + H 8 7 5 1.097315759147 122.57513455 179.77568846 + H 10 3 2 1.106164673682 109.59742523 314.62158098 + H 10 3 2 1.104719940976 107.94348682 193.79083014 + H 10 3 2 1.109886509990 111.19256482 74.09656511 + H 14 13 1 1.106814003177 110.74412374 120.31917345 + H 14 13 1 1.108775071011 110.35053171 239.69365409 + H 7 5 4 1.022103134803 124.87402069 359.19201928 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671462376240 0.00000000 0.00000000 + N 2 1 0 2.648700637520 117.34182188 0.00000000 + C 1 2 3 2.694673701265 126.93369653 359.28490463 + C 4 1 2 2.716197316666 110.68165264 0.80156649 + C 3 2 1 2.601534567504 119.50412440 0.34969437 + N 5 4 1 2.604620508372 130.98269324 180.31563291 + C 7 5 4 2.580958131300 106.68767257 179.34562241 + N 8 7 5 2.520368748272 112.71297964 359.88609782 + C 3 2 1 2.747034915890 118.66744875 179.69667224 + O 2 1 3 2.317669905204 121.37842091 180.64686307 + O 4 1 2 2.326989677238 122.94546430 180.43231167 + H 1 2 3 3.912154542252 145.57902273 182.48454646 + C 13 1 2 2.086752373154 42.21776747 354.23164081 + H 8 7 5 2.073626267223 122.57513455 179.77568846 + H 10 3 2 2.090348292277 109.59742523 314.62158098 + H 10 3 2 2.087618143126 107.94348682 193.79083014 + H 10 3 2 2.097381543615 111.19256482 74.09656511 + H 14 13 1 2.091575347193 110.74412374 120.31917345 + H 14 13 1 2.095281228330 110.35053171 239.69365409 + H 7 5 4 1.931495005400 124.87402069 359.19201928 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4617 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11805 + la=0 lb=0: 1349 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 539 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 812.149190057742 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.270e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103798 +Total number of batches ... 1631 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8830615497125791 0.00e+00 2.13e-04 1.04e-02 3.44e-02 0.700 1.7 + 2 -639.8843197322054266 -1.26e-03 2.04e-04 9.50e-03 2.67e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -639.8852860059156455 -9.66e-04 1.62e-04 7.21e-03 1.94e-02 0.700 1.7 + 4 -639.8859706870556465 -6.85e-04 4.01e-04 1.73e-02 1.38e-02 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8875732082047989 -1.60e-03 2.01e-05 6.85e-04 4.45e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8875730869368681 1.21e-07 4.57e-05 2.02e-03 2.09e-04 2.1 + 7 -639.8875627178575769 1.04e-05 3.57e-05 1.52e-03 7.04e-04 1.5 + 8 -639.8875742968497207 -1.16e-05 8.92e-06 3.43e-04 3.42e-05 1.5 + 9 -639.8875740220972830 2.75e-07 6.66e-06 2.64e-04 1.00e-04 1.4 + 10 -639.8875743326012753 -3.11e-07 1.83e-06 6.85e-05 1.16e-05 1.4 + 11 -639.8875743264769653 6.12e-09 1.22e-06 4.52e-05 2.07e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88757433337685 Eh -17412.22612 eV + +Components: +Nuclear Repulsion : 812.14919005774198 Eh 22099.70299 eV +Electronic Energy : -1452.03676439111882 Eh -39511.92911 eV +One Electron Energy: -2482.41903511545661 Eh -67550.05612 eV +Two Electron Energy: 1030.38227072433779 Eh 28038.12702 eV + +Virial components: +Potential Energy : -1273.73816892708282 Eh -34660.17767 eV +Kinetic Energy : 633.85059459370586 Eh 17247.95155 eV +Virial Ratio : 2.00952429451224 + +DFT components: +N(Alpha) : 47.000007863672 electrons +N(Beta) : 47.000007863672 electrons +N(Total) : 94.000015727343 electrons +E(X) : -81.790297508855 Eh +E(C) : -3.211207535569 Eh +E(XC) : -85.001505044424 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.1243e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.5158e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2155e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.4531e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0682e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.7921e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 19.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025570038 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913144371812 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000328089 0.000248760 -0.000018792 + 2 C : 0.000350617 -0.000142682 -0.000031726 + 3 N : 0.000138612 -0.000413502 -0.000018232 + 4 C : 0.000026127 0.000447449 0.000005944 + 5 C : -0.000419243 0.000106956 0.000034675 + 6 C : -0.000617482 0.000000224 0.000045593 + 7 N : -0.000361569 -0.000001549 0.000027932 + 8 C : -0.000100225 -0.000018221 0.000008991 + 9 N : -0.000438244 -0.000188339 0.000027536 + 10 C : 0.000107713 -0.000547786 -0.000022907 + 11 O : 0.000430633 -0.000194586 -0.000041294 + 12 O : 0.000006602 0.000507993 0.000007202 + 13 H : 0.000059581 0.000073429 -0.000003823 + 14 C : 0.000422417 0.000277547 -0.000023134 + 15 H : -0.000087175 -0.000013307 0.000006248 + 16 H : 0.000031103 -0.000105805 -0.000024888 + 17 H : 0.000012495 -0.000126842 -0.000012140 + 18 H : 0.000030173 -0.000122195 0.000029055 + 19 H : 0.000098469 0.000045181 -0.000032125 + 20 H : 0.000103574 0.000048488 0.000024298 + 21 H : -0.000122268 0.000118786 0.000011585 + +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 ... 0.0016784791 +RMS gradient ... 0.0002114685 +MAX gradient ... 0.0006174820 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.003966693 0.002690412 0.000418232 + 2 C : -0.003066608 0.002141398 -0.001832759 + 3 N : 0.001068178 -0.003669378 0.001132720 + 4 C : -0.001375769 -0.002954425 -0.000695451 + 5 C : -0.002748620 0.000017696 0.000771307 + 6 C : -0.000237745 0.001175684 -0.000218090 + 7 N : 0.003236293 -0.000468645 -0.000398793 + 8 C : -0.000264746 0.000221536 0.000134413 + 9 N : 0.001167981 0.000922142 -0.000194377 + 10 C : 0.000210042 0.001959900 -0.000151885 + 11 O : 0.000310621 -0.000305932 0.000548787 + 12 O : -0.000127687 0.000612670 0.000171001 + 13 H : -0.000037063 0.000042836 -0.000198215 + 14 C : -0.001188805 -0.001893364 -0.000111187 + 15 H : 0.000114961 -0.000589632 0.000046280 + 16 H : -0.000016839 0.000081570 -0.000263875 + 17 H : -0.000063267 -0.000219365 0.000044136 + 18 H : -0.000364628 -0.000440215 0.000283436 + 19 H : -0.000198511 0.000029834 -0.000090738 + 20 H : 0.000085537 -0.000039183 0.000576460 + 21 H : -0.000470017 0.000684461 0.000028598 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002160602 0.0001969971 0.0000206333 + +Norm of the Cartesian gradient ... 0.0101105087 +RMS gradient ... 0.0012738044 +MAX gradient ... 0.0039666931 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.905 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.419 sec ( 3.2%) +RI-J Coulomb gradient .... 2.453 sec ( 19.0%) +XC gradient .... 9.757 sec ( 75.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913144372 Eh +Current gradient norm .... 0.010110509 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 .... 0.993088358 +Lowest eigenvalues of augmented Hessian: + -0.000108132 0.000989804 0.007045117 0.014118066 0.017233905 +Length of the computed step .... 0.118185995 +The final length of the internal step .... 0.118185995 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0115337721 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0227256404 RMS(Int)= 0.6128861505 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000054821 +Previously predicted energy change .... -0.000090887 +Actually observed energy change .... -0.000091805 +Ratio of predicted to observed change .... 1.010109278 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000918055 0.0000050000 NO + RMS gradient 0.0005944302 0.0001000000 NO + MAX gradient 0.0023069014 0.0003000000 NO + RMS step 0.0115337721 0.0020000000 NO + MAX step 0.0488535206 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.23 + Max(Dihed) 2.80 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4137 -0.000697 0.0002 1.4139 + 2. B(N 2,C 1) 1.4016 -0.000352 -0.0000 1.4016 + 3. B(C 3,N 0) 1.4260 0.000345 -0.0006 1.4254 + 4. B(C 4,C 3) 1.4373 -0.000803 0.0004 1.4378 + 5. B(C 5,C 4) 1.3924 -0.000714 0.0004 1.3928 + 6. B(C 5,N 2) 1.3767 -0.000029 -0.0000 1.3767 + 7. B(N 6,C 4) 1.3783 -0.002307 0.0015 1.3798 + 8. B(C 7,N 6) 1.3658 0.000233 -0.0004 1.3654 + 9. B(N 8,C 7) 1.3337 -0.000402 0.0001 1.3338 + 10. B(N 8,C 5) 1.3622 -0.001553 0.0008 1.3630 + 11. B(C 9,N 2) 1.4537 -0.001394 0.0009 1.4546 + 12. B(O 10,C 1) 1.2265 0.000368 -0.0000 1.2264 + 13. B(O 11,C 3) 1.2314 0.000622 -0.0001 1.2313 + 14. B(C 13,H 12) 1.1043 0.000054 0.0001 1.1044 + 15. B(C 13,N 0) 1.4557 -0.002123 0.0015 1.4572 + 16. B(H 14,C 7) 1.0973 -0.000049 0.0001 1.0974 + 17. B(H 15,C 9) 1.1062 0.000165 -0.0000 1.1062 + 18. B(H 16,C 9) 1.1047 0.000136 -0.0001 1.1047 + 19. B(H 17,C 9) 1.1099 0.000267 -0.0003 1.1096 + 20. B(H 18,C 13) 1.1068 -0.000039 0.0005 1.1073 + 21. B(H 19,C 13) 1.1088 0.000519 -0.0008 1.1079 + 22. B(H 20,N 6) 1.0221 0.000819 -0.0009 1.0212 + 23. A(C 1,N 0,C 13) 115.03 -0.000417 -0.01 115.02 + 24. A(C 1,N 0,C 3) 126.93 -0.001614 0.17 127.10 + 25. A(C 3,N 0,C 13) 118.04 0.002032 -0.16 117.88 + 26. A(N 2,C 1,O 10) 121.28 -0.001000 0.12 121.39 + 27. A(N 0,C 1,N 2) 117.34 0.001631 -0.17 117.17 + 28. A(N 0,C 1,O 10) 121.38 -0.000637 0.05 121.43 + 29. A(C 1,N 2,C 9) 118.67 0.000788 -0.15 118.52 + 30. A(C 5,N 2,C 9) 121.83 0.000450 -0.03 121.79 + 31. A(C 1,N 2,C 5) 119.50 -0.001240 0.11 119.61 + 32. A(N 0,C 3,C 4) 110.68 0.000900 -0.14 110.55 + 33. A(C 4,C 3,O 11) 126.37 -0.000580 0.03 126.41 + 34. A(N 0,C 3,O 11) 122.95 -0.000321 0.09 123.03 + 35. A(C 3,C 4,N 6) 130.98 -0.000280 -0.01 130.97 + 36. A(C 3,C 4,C 5) 124.19 -0.000396 0.06 124.25 + 37. A(C 5,C 4,N 6) 104.82 0.000675 -0.05 104.77 + 38. A(N 2,C 5,C 4) 121.34 0.000716 -0.08 121.26 + 39. A(C 4,C 5,N 8) 111.60 -0.000177 0.02 111.63 + 40. A(N 2,C 5,N 8) 127.06 -0.000539 0.06 127.11 + 41. A(C 4,N 6,H 20) 124.87 0.000262 -0.03 124.84 + 42. A(C 4,N 6,C 7) 106.69 -0.000257 0.00 106.69 + 43. A(C 7,N 6,H 20) 128.44 -0.000005 0.03 128.47 + 44. A(N 6,C 7,N 8) 112.71 -0.000356 0.06 112.77 + 45. A(N 8,C 7,H 14) 124.71 -0.000441 -0.02 124.69 + 46. A(N 6,C 7,H 14) 122.58 0.000797 -0.04 122.54 + 47. A(C 5,N 8,C 7) 104.18 0.000114 -0.03 104.15 + 48. A(H 16,C 9,H 17) 109.15 -0.000477 0.12 109.27 + 49. A(H 15,C 9,H 17) 108.12 0.000173 -0.06 108.05 + 50. A(N 2,C 9,H 17) 111.19 0.000529 -0.07 111.12 + 51. A(H 15,C 9,H 16) 110.85 -0.000077 -0.04 110.81 + 52. A(N 2,C 9,H 16) 107.94 0.000086 -0.04 107.90 + 53. A(N 2,C 9,H 15) 109.60 -0.000235 0.10 109.69 + 54. A(N 0,C 13,H 18) 110.29 -0.000150 0.17 110.46 + 55. A(N 0,C 13,H 12) 107.14 -0.000033 -0.07 107.07 + 56. A(H 18,C 13,H 19) 107.87 0.000331 -0.09 107.78 + 57. A(H 12,C 13,H 19) 110.35 0.000047 0.23 110.58 + 58. A(N 0,C 13,H 19) 110.47 -0.000160 -0.03 110.43 + 59. A(H 12,C 13,H 18) 110.74 -0.000043 -0.20 110.54 + 60. D(O 10,C 1,N 0,C 3) 179.93 0.000192 0.24 180.17 + 61. D(N 2,C 1,N 0,C 3) -0.72 -0.000323 0.50 -0.22 + 62. D(O 10,C 1,N 0,C 13) -0.11 0.000191 0.14 0.03 + 63. D(N 2,C 1,N 0,C 13) 179.24 -0.000324 0.40 179.65 + 64. D(C 9,N 2,C 1,N 0) 179.70 0.000047 0.27 179.97 + 65. D(C 9,N 2,C 1,O 10) -0.95 -0.000465 0.53 -0.42 + 66. D(C 5,N 2,C 1,O 10) 179.70 -0.000287 -0.01 179.69 + 67. D(C 5,N 2,C 1,N 0) 0.35 0.000224 -0.27 0.08 + 68. D(O 11,C 3,N 0,C 13) 0.47 0.000011 0.02 0.49 + 69. D(O 11,C 3,N 0,C 1) -179.57 0.000009 -0.05 -179.61 + 70. D(C 4,C 3,N 0,C 1) 0.80 0.000263 -0.47 0.33 + 71. D(C 4,C 3,N 0,C 13) -179.16 0.000265 -0.41 -179.56 + 72. D(N 6,C 4,C 3,N 0) -179.68 -0.000090 0.24 -179.45 + 73. D(C 5,C 4,C 3,O 11) 179.78 0.000130 -0.23 179.55 + 74. D(C 5,C 4,C 3,N 0) -0.60 -0.000134 0.24 -0.36 + 75. D(N 6,C 4,C 3,O 11) 0.70 0.000174 -0.23 0.47 + 76. D(N 8,C 5,C 4,N 6) -0.11 -0.000010 -0.04 -0.15 + 77. D(N 2,C 5,C 4,N 6) 179.64 0.000021 -0.05 179.59 + 78. D(N 2,C 5,C 4,C 3) 0.36 0.000061 -0.05 0.31 + 79. D(N 8,C 5,N 2,C 9) 0.19 0.000119 -0.49 -0.30 + 80. D(N 8,C 5,N 2,C 1) 179.52 -0.000063 0.07 179.59 + 81. D(N 8,C 5,C 4,C 3) -179.40 0.000030 -0.04 -179.44 + 82. D(C 4,C 5,N 2,C 9) -179.53 0.000081 -0.47 -180.00 + 83. D(C 4,C 5,N 2,C 1) -0.20 -0.000100 0.09 -0.11 + 84. D(H 20,N 6,C 4,C 5) 179.98 0.000011 -0.04 179.94 + 85. D(H 20,N 6,C 4,C 3) -0.81 -0.000032 -0.03 -0.84 + 86. D(C 7,N 6,C 4,C 5) 0.13 0.000052 -0.05 0.09 + 87. D(C 7,N 6,C 4,C 3) 179.35 0.000008 -0.04 179.30 + 88. D(H 14,C 7,N 6,C 4) 179.78 -0.000053 0.01 179.79 + 89. D(N 8,C 7,N 6,H 20) -179.95 -0.000039 0.09 -179.86 + 90. D(N 8,C 7,N 6,C 4) -0.11 -0.000081 0.10 -0.01 + 91. D(H 14,C 7,N 6,H 20) -0.06 -0.000011 0.00 -0.06 + 92. D(C 5,N 8,C 7,H 14) -179.84 0.000043 -0.06 -179.91 + 93. D(C 5,N 8,C 7,N 6) 0.04 0.000073 -0.14 -0.09 + 94. D(C 7,N 8,C 5,C 4) 0.05 -0.000039 0.12 0.16 + 95. D(C 7,N 8,C 5,N 2) -179.69 -0.000075 0.13 -179.56 + 96. D(H 17,C 9,N 2,C 1) 74.10 0.000416 -1.44 72.65 + 97. D(H 16,C 9,N 2,C 5) 13.12 0.000007 -0.84 12.28 + 98. D(H 16,C 9,N 2,C 1) -166.21 0.000200 -1.37 -167.58 + 99. D(H 15,C 9,N 2,C 5) 133.95 -0.000173 -0.86 133.09 + 100. D(H 15,C 9,N 2,C 1) -45.38 0.000021 -1.39 -46.77 + 101. D(H 19,C 13,N 0,C 1) -63.36 -0.000208 2.80 -60.56 + 102. D(H 18,C 13,N 0,C 3) -124.24 0.000004 2.71 -121.53 + 103. D(H 18,C 13,N 0,C 1) 55.80 0.000006 2.77 58.57 + 104. D(H 12,C 13,N 0,C 3) -3.63 -0.000155 2.53 -1.11 + 105. D(H 12,C 13,N 0,C 1) 176.41 -0.000153 2.58 178.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.010 %) +Internal coordinates : 0.000 s ( 0.015 %) +B/P matrices and projection : 0.001 s ( 0.349 %) +Hessian update/contruction : 0.310 s (82.248 %) +Making the step : 0.001 s ( 0.327 %) +Converting the step to Cartesian: 0.000 s ( 0.050 %) +Storing new data : 0.000 s ( 0.022 %) +Checking convergence : 0.000 s ( 0.022 %) +Final printing : 0.064 s (16.956 %) +Total time : 0.377 s + +Time for energy+gradient : 33.764 s +Time for complete geometry iter : 35.421 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535536 0.662345 -0.101218 + C 1.700451 -0.741217 -0.145244 + N 0.540394 -1.524596 -0.074428 + C 0.309330 1.381472 0.004149 + C -0.804007 0.474225 0.072078 + C -0.688400 -0.913102 0.031203 + N -2.159790 0.711526 0.168698 + C -2.771466 -0.509076 0.182723 + N -1.906260 -1.521014 0.101932 + C 0.675476 -2.972234 -0.118194 + O 2.811828 -1.252059 -0.234497 + O 0.252442 2.611234 0.029193 + H 2.491963 2.498340 -0.144897 + C 2.771940 1.430381 -0.170687 + H -3.860463 -0.622737 0.256827 + H 1.360232 -3.258124 -0.938527 + H -0.329408 -3.402316 -0.277855 + H 1.094518 -3.363677 0.831783 + H 3.321866 1.195265 -1.102612 + H 3.431365 1.179949 0.683693 + H -2.587802 1.637234 0.220230 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901743 1.251650 -0.191273 + 1 C 6.0000 0 12.011 3.213387 -1.400696 -0.274471 + 2 N 7.0000 0 14.007 1.021197 -2.881069 -0.140648 + 3 C 6.0000 0 12.011 0.584549 2.610603 0.007840 + 4 C 6.0000 0 12.011 -1.519354 0.896156 0.136209 + 5 C 6.0000 0 12.011 -1.300887 -1.725512 0.058966 + 6 N 7.0000 0 14.007 -4.081412 1.344589 0.318793 + 7 C 6.0000 0 12.011 -5.237311 -0.962013 0.345296 + 8 N 7.0000 0 14.007 -3.602309 -2.874299 0.192624 + 9 C 6.0000 0 12.011 1.276465 -5.616708 -0.223354 + 10 O 8.0000 0 15.999 5.313586 -2.366049 -0.443135 + 11 O 8.0000 0 15.999 0.477047 4.934518 0.055167 + 12 H 1.0000 0 1.008 4.709127 4.721178 -0.273816 + 13 C 6.0000 0 12.011 5.238208 2.703028 -0.322551 + 14 H 1.0000 0 1.008 -7.295217 -1.176802 0.485332 + 15 H 1.0000 0 1.008 2.570466 -6.156962 -1.773559 + 16 H 1.0000 0 1.008 -0.622491 -6.429445 -0.525069 + 17 H 1.0000 0 1.008 2.068340 -6.356428 1.571842 + 18 H 1.0000 0 1.008 6.277417 2.258723 -2.083634 + 19 H 1.0000 0 1.008 6.484341 2.229780 1.291992 + 20 H 1.0000 0 1.008 -4.890237 3.093925 0.416174 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413902163166 0.00000000 0.00000000 + N 2 1 0 1.401581692358 117.17601599 0.00000000 + C 1 2 3 1.425422215333 127.11738062 359.79046685 + C 4 1 2 1.437786567854 110.56507699 0.33548289 + C 3 2 1 1.376596283798 119.63079285 0.08064284 + N 5 4 1 1.379780325031 130.96966674 180.54633983 + C 7 5 4 1.365361418462 106.68877581 179.30869477 + N 8 7 5 1.333839193409 112.76867460 0.00000000 + C 3 2 1 1.454585001516 118.54651895 179.95418236 + O 2 1 3 1.226411539956 121.42967685 180.37474091 + O 4 1 2 1.231332337528 123.03181112 180.39713912 + H 1 2 3 2.070637063090 145.65591763 180.58537258 + C 13 1 2 1.104350187264 42.27978862 358.38222590 + H 8 7 5 1.097417211238 122.53687453 179.79785858 + H 10 3 2 1.106150880677 109.69560849 313.22747652 + H 10 3 2 1.104651358061 107.89945202 192.41627582 + H 10 3 2 1.109630555361 111.12444169 72.64939185 + H 14 13 1 1.107331222761 110.54168322 120.36824215 + H 14 13 1 1.107935703148 110.57731565 239.64700983 + H 7 5 4 1.021168870174 124.84023869 359.16664600 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671887868543 0.00000000 0.00000000 + N 2 1 0 2.648605552875 117.17601599 0.00000000 + C 1 2 3 2.693657612187 127.11738062 359.79046685 + C 4 1 2 2.717022852275 110.56507699 0.33548289 + C 3 2 1 2.601389973351 119.63079285 0.08064284 + N 5 4 1 2.607406939282 130.96966674 180.54633983 + C 7 5 4 2.580159154715 106.68877581 179.30869477 + N 8 7 5 2.520590782233 112.76867460 0.00000000 + C 3 2 1 2.748767291375 118.54651895 179.95418236 + O 2 1 3 2.317581937997 121.42967685 180.37474091 + O 4 1 2 2.326880897770 123.03181112 180.39713912 + H 1 2 3 3.912936971987 145.65591763 180.58537258 + C 13 1 2 2.086919409874 42.27978862 358.38222590 + H 8 7 5 2.073817983892 122.53687453 179.79785858 + H 10 3 2 2.090322227275 109.69560849 313.22747652 + H 10 3 2 2.087488540200 107.89945202 192.41627582 + H 10 3 2 2.096897859463 111.12444169 72.64939185 + H 14 13 1 2.092552750559 110.54168322 120.36824215 + H 14 13 1 2.093695052943 110.57731565 239.64700983 + H 7 5 4 1.929729501115 124.84023869 359.16664600 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4618 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11812 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 539 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 812.000900983523 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.286e-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 ... 103804 +Total number of batches ... 1631 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 1.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8871122585437661 0.00e+00 7.77e-05 3.50e-03 1.11e-02 0.700 2.6 + 2 -639.8872655768627737 -1.53e-04 7.38e-05 3.20e-03 8.61e-03 0.700 1.3 + ***Turning on AO-DIIS*** + 3 -639.8873831033424722 -1.18e-04 5.80e-05 2.43e-03 6.25e-03 0.700 1.3 + 4 -639.8874663065614641 -8.32e-05 1.44e-04 5.84e-03 4.44e-03 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8876610682955288 -1.95e-04 8.51e-06 2.69e-04 1.89e-04 2.3 + *** Restarting incremental Fock matrix formation *** + 6 -639.8876609956228094 7.27e-08 2.17e-05 8.29e-04 8.41e-05 1.9 + 7 -639.8876589587700892 2.04e-06 1.71e-05 6.51e-04 2.98e-04 1.5 + 8 -639.8876612088936326 -2.25e-06 2.61e-06 7.32e-05 1.52e-05 1.6 + 9 -639.8876611879143184 2.10e-08 1.89e-06 4.91e-05 4.14e-05 1.3 + 10 -639.8876612143442344 -2.64e-08 9.26e-07 3.37e-05 4.52e-06 1.1 + 11 -639.8876612085709894 5.77e-09 6.14e-07 2.09e-05 8.68e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88766121189337 Eh -17412.22848 eV + +Components: +Nuclear Repulsion : 812.00090098352257 Eh 22095.66784 eV +Electronic Energy : -1451.88856219541594 Eh -39507.89632 eV +One Electron Energy: -2482.12290847056875 Eh -67541.99811 eV +Two Electron Energy: 1030.23434627515280 Eh 28034.10179 eV + +Virial components: +Potential Energy : -1273.73119407819286 Eh -34659.98787 eV +Kinetic Energy : 633.84353286629948 Eh 17247.75939 eV +Virial Ratio : 2.00953567881061 + +DFT components: +N(Alpha) : 47.000014480394 electrons +N(Beta) : 47.000014480394 electrons +N(Total) : 94.000028960787 electrons +E(X) : -81.788626486091 Eh +E(C) : -3.211043347597 Eh +E(XC) : -84.999669833688 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7732e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0936e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.1360e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8924e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.6783e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3539e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 19 sec +Finished LeanSCF after 19.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025565369 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913226580451 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.4 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327744 0.000248331 -0.000018368 + 2 C : 0.000351364 -0.000143334 -0.000030269 + 3 N : 0.000138633 -0.000413145 -0.000018617 + 4 C : 0.000026860 0.000447750 0.000007674 + 5 C : -0.000416150 0.000108965 0.000033602 + 6 C : -0.000611472 -0.000002548 0.000043275 + 7 N : -0.000363172 0.000000022 0.000027164 + 8 C : -0.000108313 -0.000018405 0.000008991 + 9 N : -0.000438801 -0.000189169 0.000025816 + 10 C : 0.000108126 -0.000547815 -0.000020982 + 11 O : 0.000430579 -0.000194768 -0.000039192 + 12 O : 0.000007270 0.000507852 0.000008844 + 13 H : 0.000059396 0.000073380 -0.000003007 + 14 C : 0.000421839 0.000277920 -0.000023866 + 15 H : -0.000087286 -0.000013253 0.000005854 + 16 H : 0.000030914 -0.000106318 -0.000025149 + 17 H : 0.000012543 -0.000126775 -0.000011129 + 18 H : 0.000030337 -0.000121598 0.000029064 + 19 H : 0.000098809 0.000046980 -0.000033902 + 20 H : 0.000103175 0.000046852 0.000022718 + 21 H : -0.000122392 0.000119076 0.000011481 + +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 ... 0.0016765479 +RMS gradient ... 0.0002112252 +MAX gradient ... 0.0006114722 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.002088905 0.001783314 0.000153564 + 2 C : -0.002308838 0.001453020 -0.001217071 + 3 N : 0.000609077 -0.002315756 0.000705340 + 4 C : -0.000556255 -0.002161404 0.000158262 + 5 C : -0.001465309 -0.000036853 0.000396999 + 6 C : -0.000061542 0.000714393 -0.000308677 + 7 N : 0.001655359 0.000196730 -0.000162213 + 8 C : -0.000142796 0.000461159 -0.000182421 + 9 N : 0.000574089 0.000465337 0.000157230 + 10 C : 0.000356353 0.001502293 -0.000100282 + 11 O : 0.000625857 -0.000309548 0.000351942 + 12 O : -0.000187771 0.000641237 -0.000158503 + 13 H : -0.000112156 0.000120912 -0.000143994 + 14 C : -0.000719577 -0.001548783 0.000017762 + 15 H : 0.000060422 -0.000549050 0.000034467 + 16 H : -0.000037120 0.000021823 -0.000148610 + 17 H : -0.000059151 -0.000185468 0.000034609 + 18 H : -0.000317840 -0.000400689 0.000197460 + 19 H : -0.000021014 0.000145825 -0.000073137 + 20 H : 0.000098905 0.000002208 0.000252653 + 21 H : -0.000079601 -0.000000697 0.000034620 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001916239 0.0001488551 0.0000152426 + +Norm of the Cartesian gradient ... 0.0064424834 +RMS gradient ... 0.0008116766 +MAX gradient ... 0.0023157562 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.823 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.432 sec ( 3.7%) +RI-J Coulomb gradient .... 2.415 sec ( 20.4%) +XC gradient .... 8.944 sec ( 75.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913226580 Eh +Current gradient norm .... 0.006442483 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 .... 0.995035893 +Lowest eigenvalues of augmented Hessian: + -0.000107472 0.001012528 0.006280655 0.013800959 0.016812856 +Length of the computed step .... 0.100013166 +The final length of the internal step .... 0.100013166 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0097602856 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0164803522 RMS(Int)= 1.4985569602 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000054274 +Previously predicted energy change .... -0.000054821 +Actually observed energy change .... -0.000082209 +Ratio of predicted to observed change .... 1.499573361 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000822086 0.0000050000 NO + RMS gradient 0.0003732592 0.0001000000 NO + MAX gradient 0.0013167047 0.0003000000 NO + RMS step 0.0097602856 0.0020000000 NO + MAX step 0.0341817946 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0030 Max(Angles) 0.40 + Max(Dihed) 1.96 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4139 -0.000480 0.0008 1.4147 + 2. B(N 2,C 1) 1.4016 -0.000245 0.0001 1.4017 + 3. B(C 3,N 0) 1.4254 -0.000025 -0.0003 1.4252 + 4. B(C 4,C 3) 1.4378 -0.000587 0.0011 1.4388 + 5. B(C 5,C 4) 1.3927 -0.000424 0.0006 1.3934 + 6. B(C 5,N 2) 1.3766 0.000015 -0.0003 1.3763 + 7. B(N 6,C 4) 1.3798 -0.001263 0.0024 1.3822 + 8. B(C 7,N 6) 1.3654 0.000119 -0.0007 1.3647 + 9. B(N 8,C 7) 1.3338 -0.000194 0.0001 1.3339 + 10. B(N 8,C 5) 1.3630 -0.000844 0.0013 1.3643 + 11. B(C 9,N 2) 1.4546 -0.000938 0.0021 1.4567 + 12. B(O 10,C 1) 1.2264 0.000670 -0.0006 1.2258 + 13. B(O 11,C 3) 1.2313 0.000646 -0.0005 1.2308 + 14. B(C 13,H 12) 1.1044 0.000142 -0.0003 1.1041 + 15. B(C 13,N 0) 1.4572 -0.001317 0.0030 1.4602 + 16. B(H 14,C 7) 1.0974 -0.000001 0.0001 1.0975 + 17. B(H 15,C 9) 1.1062 0.000084 -0.0001 1.1060 + 18. B(H 16,C 9) 1.1047 0.000122 -0.0003 1.1044 + 19. B(H 17,C 9) 1.1096 0.000188 -0.0005 1.1092 + 20. B(H 18,C 13) 1.1073 0.000017 0.0003 1.1076 + 21. B(H 19,C 13) 1.1079 0.000256 -0.0009 1.1070 + 22. B(H 20,N 6) 1.0212 0.000034 -0.0003 1.0208 + 23. A(C 1,N 0,C 13) 115.01 -0.000320 0.06 115.07 + 24. A(C 1,N 0,C 3) 127.12 -0.000909 0.34 127.45 + 25. A(C 3,N 0,C 13) 117.87 0.001229 -0.40 117.47 + 26. A(N 2,C 1,O 10) 121.39 -0.000529 0.18 121.57 + 27. A(N 0,C 1,N 2) 117.18 0.000999 -0.33 116.84 + 28. A(N 0,C 1,O 10) 121.43 -0.000472 0.15 121.58 + 29. A(C 1,N 2,C 9) 118.55 0.000452 -0.21 118.34 + 30. A(C 5,N 2,C 9) 121.82 0.000358 -0.10 121.72 + 31. A(C 1,N 2,C 5) 119.63 -0.000810 0.25 119.88 + 32. A(N 0,C 3,C 4) 110.57 0.000524 -0.18 110.39 + 33. A(C 4,C 3,O 11) 126.40 -0.000430 0.11 126.51 + 34. A(N 0,C 3,O 11) 123.03 -0.000094 0.08 123.12 + 35. A(C 3,C 4,N 6) 130.97 -0.000259 0.04 131.01 + 36. A(C 3,C 4,C 5) 124.26 -0.000198 0.08 124.33 + 37. A(C 5,C 4,N 6) 104.77 0.000457 -0.12 104.65 + 38. A(N 2,C 5,C 4) 121.25 0.000394 -0.14 121.11 + 39. A(C 4,C 5,N 8) 111.63 -0.000159 0.07 111.70 + 40. A(N 2,C 5,N 8) 127.12 -0.000234 0.07 127.18 + 41. A(C 4,N 6,H 20) 124.84 0.000173 -0.06 124.78 + 42. A(C 4,N 6,C 7) 106.69 -0.000202 0.02 106.71 + 43. A(C 7,N 6,H 20) 128.47 0.000029 0.04 128.51 + 44. A(N 6,C 7,N 8) 112.77 -0.000179 0.09 112.85 + 45. A(N 8,C 7,H 14) 124.69 -0.000482 0.10 124.79 + 46. A(N 6,C 7,H 14) 122.54 0.000661 -0.18 122.35 + 47. A(C 5,N 8,C 7) 104.14 0.000083 -0.06 104.08 + 48. A(H 16,C 9,H 17) 109.26 -0.000434 0.25 109.51 + 49. A(H 15,C 9,H 17) 108.06 0.000087 -0.11 107.95 + 50. A(N 2,C 9,H 17) 111.12 0.000501 -0.19 110.93 + 51. A(H 15,C 9,H 16) 110.81 -0.000088 0.02 110.84 + 52. A(N 2,C 9,H 16) 107.90 0.000041 -0.03 107.87 + 53. A(N 2,C 9,H 15) 109.70 -0.000108 0.06 109.76 + 54. A(N 0,C 13,H 18) 110.46 0.000129 0.04 110.50 + 55. A(N 0,C 13,H 12) 107.07 -0.000179 0.03 107.10 + 56. A(H 18,C 13,H 19) 107.78 0.000094 -0.09 107.70 + 57. A(H 12,C 13,H 19) 110.58 0.000033 0.14 110.72 + 58. A(N 0,C 13,H 19) 110.43 0.000024 -0.04 110.39 + 59. A(H 12,C 13,H 18) 110.54 -0.000101 -0.07 110.47 + 60. D(O 10,C 1,N 0,C 3) -179.83 0.000174 0.19 -179.65 + 61. D(N 2,C 1,N 0,C 3) -0.21 -0.000153 0.79 0.58 + 62. D(O 10,C 1,N 0,C 13) 0.05 0.000170 -0.06 -0.01 + 63. D(N 2,C 1,N 0,C 13) 179.68 -0.000156 0.54 180.22 + 64. D(C 9,N 2,C 1,N 0) 179.95 0.000039 0.46 180.41 + 65. D(C 9,N 2,C 1,O 10) -0.42 -0.000287 1.06 0.64 + 66. D(C 5,N 2,C 1,O 10) 179.71 -0.000161 -0.16 179.55 + 67. D(C 5,N 2,C 1,N 0) 0.08 0.000165 -0.76 -0.68 + 68. D(O 11,C 3,N 0,C 13) 0.52 0.000135 -0.64 -0.12 + 69. D(O 11,C 3,N 0,C 1) -179.60 0.000130 -0.89 -180.49 + 70. D(C 4,C 3,N 0,C 1) 0.34 0.000069 -0.44 -0.11 + 71. D(C 4,C 3,N 0,C 13) -179.55 0.000074 -0.19 -179.74 + 72. D(N 6,C 4,C 3,N 0) -179.45 0.000046 -0.25 -179.70 + 73. D(C 5,C 4,C 3,O 11) 179.56 -0.000065 0.60 180.16 + 74. D(C 5,C 4,C 3,N 0) -0.37 -0.000002 0.10 -0.27 + 75. D(N 6,C 4,C 3,O 11) 0.48 -0.000017 0.25 0.73 + 76. D(N 8,C 5,C 4,N 6) -0.16 -0.000063 0.22 0.06 + 77. D(N 2,C 5,C 4,N 6) 179.58 -0.000019 0.10 179.68 + 78. D(N 2,C 5,C 4,C 3) 0.30 0.000023 -0.17 0.13 + 79. D(N 8,C 5,N 2,C 9) -0.30 0.000075 -0.89 -1.19 + 80. D(N 8,C 5,N 2,C 1) 179.57 -0.000056 0.35 179.92 + 81. D(N 8,C 5,C 4,C 3) -179.44 -0.000022 -0.05 -179.49 + 82. D(C 4,C 5,N 2,C 9) -180.00 0.000023 -0.75 -180.75 + 83. D(C 4,C 5,N 2,C 1) -0.13 -0.000108 0.49 0.36 + 84. D(H 20,N 6,C 4,C 5) 179.95 0.000006 -0.08 179.87 + 85. D(H 20,N 6,C 4,C 3) -0.83 -0.000038 0.22 -0.62 + 86. D(C 7,N 6,C 4,C 5) 0.09 0.000018 -0.19 -0.10 + 87. D(C 7,N 6,C 4,C 3) 179.31 -0.000026 0.11 179.42 + 88. D(H 14,C 7,N 6,C 4) 179.80 -0.000044 0.19 179.99 + 89. D(N 8,C 7,N 6,H 20) -179.85 0.000046 -0.01 -179.86 + 90. D(N 8,C 7,N 6,C 4) 0.00 0.000033 0.10 0.10 + 91. D(H 14,C 7,N 6,H 20) -0.05 -0.000032 0.08 0.03 + 92. D(C 5,N 8,C 7,H 14) -179.89 0.000007 -0.05 -179.94 + 93. D(C 5,N 8,C 7,N 6) -0.10 -0.000070 0.04 -0.06 + 94. D(C 7,N 8,C 5,C 4) 0.16 0.000081 -0.17 -0.01 + 95. D(C 7,N 8,C 5,N 2) -179.56 0.000031 -0.04 -179.61 + 96. D(H 17,C 9,N 2,C 1) 72.65 0.000369 -1.96 70.69 + 97. D(H 16,C 9,N 2,C 5) 12.29 0.000030 -0.55 11.73 + 98. D(H 16,C 9,N 2,C 1) -167.58 0.000161 -1.79 -169.38 + 99. D(H 15,C 9,N 2,C 5) 133.10 -0.000115 -0.51 132.59 + 100. D(H 15,C 9,N 2,C 1) -46.77 0.000016 -1.74 -48.52 + 101. D(H 19,C 13,N 0,C 1) -60.56 -0.000143 1.88 -58.68 + 102. D(H 18,C 13,N 0,C 3) -121.53 0.000065 1.54 -119.99 + 103. D(H 18,C 13,N 0,C 1) 58.57 0.000071 1.77 60.34 + 104. D(H 12,C 13,N 0,C 3) -1.11 -0.000093 1.49 0.38 + 105. D(H 12,C 13,N 0,C 1) 178.99 -0.000088 1.72 180.71 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.835 %) +Internal coordinates : 0.000 s ( 0.970 %) +B/P matrices and projection : 0.001 s (33.208 %) +Hessian update/contruction : 0.000 s (10.961 %) +Making the step : 0.001 s (28.521 %) +Converting the step to Cartesian: 0.000 s ( 3.663 %) +Storing new data : 0.000 s ( 1.293 %) +Checking convergence : 0.000 s ( 1.589 %) +Final printing : 0.001 s (18.933 %) +Total time : 0.004 s + +Time for energy+gradient : 34.675 s +Time for complete geometry iter : 35.101 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534790 0.658994 -0.102263 + C 1.703277 -0.744984 -0.142457 + N 0.539457 -1.523888 -0.082924 + C 0.311362 1.382128 0.003732 + C -0.803168 0.474336 0.067057 + C -0.689623 -0.913752 0.023969 + N -2.161220 0.711161 0.167051 + C -2.772696 -0.508856 0.176195 + N -1.909019 -1.521924 0.091448 + C 0.675081 -2.973922 -0.112770 + O 2.814011 -1.256130 -0.229463 + O 0.257816 2.611244 0.040894 + H 2.489963 2.499245 -0.117342 + C 2.771075 1.432926 -0.171467 + H -3.862249 -0.619187 0.248502 + H 1.347537 -3.269630 -0.939604 + H -0.331840 -3.405693 -0.251831 + H 1.112036 -3.350606 0.834566 + H 3.308608 1.221571 -1.116584 + H 3.443007 1.162133 0.665598 + H -2.588455 1.636655 0.222046 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900333 1.245318 -0.193249 + 1 C 6.0000 0 12.011 3.218727 -1.407816 -0.269204 + 2 N 7.0000 0 14.007 1.019426 -2.879731 -0.156704 + 3 C 6.0000 0 12.011 0.588389 2.611843 0.007052 + 4 C 6.0000 0 12.011 -1.517768 0.896364 0.126719 + 5 C 6.0000 0 12.011 -1.303198 -1.726741 0.045294 + 6 N 7.0000 0 14.007 -4.084114 1.343900 0.315680 + 7 C 6.0000 0 12.011 -5.239637 -0.961598 0.332960 + 8 N 7.0000 0 14.007 -3.607523 -2.876020 0.172812 + 9 C 6.0000 0 12.011 1.275718 -5.619899 -0.213104 + 10 O 8.0000 0 15.999 5.317709 -2.373741 -0.433622 + 11 O 8.0000 0 15.999 0.487201 4.934537 0.077278 + 12 H 1.0000 0 1.008 4.705347 4.722889 -0.221744 + 13 C 6.0000 0 12.011 5.236572 2.707838 -0.324026 + 14 H 1.0000 0 1.008 -7.298593 -1.170094 0.469601 + 15 H 1.0000 0 1.008 2.546476 -6.178705 -1.775595 + 16 H 1.0000 0 1.008 -0.627087 -6.435828 -0.475892 + 17 H 1.0000 0 1.008 2.101444 -6.331728 1.577101 + 18 H 1.0000 0 1.008 6.252363 2.308434 -2.110038 + 19 H 1.0000 0 1.008 6.506340 2.196113 1.257797 + 20 H 1.0000 0 1.008 -4.891471 3.092829 0.419605 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414622756184 0.00000000 0.00000000 + N 2 1 0 1.401682269667 116.83430099 0.00000000 + C 1 2 3 1.425108592551 127.44264295 0.57152358 + C 4 1 2 1.438844793690 110.37181859 359.89441939 + C 3 2 1 1.376346192641 119.89560515 359.31992289 + N 5 4 1 1.382168150346 131.00808776 180.30992360 + C 7 5 4 1.364708589239 106.71153225 179.41744925 + N 8 7 5 1.333951931629 112.85505563 0.10094431 + C 3 2 1 1.456668793387 118.35837225 180.40884602 + O 2 1 3 1.225792998000 121.58712783 179.77707275 + O 4 1 2 1.230843700494 123.11386021 179.49992555 + H 1 2 3 2.073428944074 145.66838788 179.57087493 + C 13 1 2 1.104078665054 42.30803093 1.13688620 + H 8 7 5 1.097509199365 122.35254259 179.98734450 + H 10 3 2 1.106026896311 109.75916369 311.48206933 + H 10 3 2 1.104379513875 107.87083855 190.62414636 + H 10 3 2 1.109173311764 110.93081333 70.69054369 + H 14 13 1 1.107636952169 110.46793971 120.38939744 + H 14 13 1 1.107022670237 110.71519116 239.59955807 + H 7 5 4 1.020829320811 124.78193151 359.38187034 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673249592001 0.00000000 0.00000000 + N 2 1 0 2.648795616444 116.83430099 0.00000000 + C 1 2 3 2.693064951020 127.44264295 0.57152358 + C 4 1 2 2.719022609293 110.37181859 359.89441939 + C 3 2 1 2.600917369557 119.89560515 359.31992289 + N 5 4 1 2.611919275183 131.00808776 180.30992360 + C 7 5 4 2.578925486273 106.71153225 179.41744925 + N 8 7 5 2.520803826594 112.85505563 0.10094431 + C 3 2 1 2.752705087330 118.35837225 180.40884602 + O 2 1 3 2.316413063098 121.58712783 179.77707275 + O 4 1 2 2.325957507596 123.11386021 179.49992555 + H 1 2 3 3.918212862446 145.66838788 179.57087493 + C 13 1 2 2.086406307257 42.30803093 1.13688620 + H 8 7 5 2.073991816260 122.35254259 179.98734450 + H 10 3 2 2.090087930779 109.75916369 311.48206933 + H 10 3 2 2.086974829138 107.87083855 190.62414636 + H 10 3 2 2.096033794288 110.93081333 70.69054369 + H 14 13 1 2.093130495411 110.46793971 120.38939744 + H 14 13 1 2.091969670791 110.71519116 239.59955807 + H 7 5 4 1.929087845810 124.78193151 359.38187034 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4619 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11812 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 540 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.705153381539 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.304e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103805 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8873120247608313 0.00e+00 6.69e-05 2.13e-03 7.00e-03 0.700 1.9 + 2 -639.8874262319213813 -1.14e-04 6.15e-05 1.96e-03 5.41e-03 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -639.8875133642229684 -8.71e-05 4.72e-05 1.48e-03 3.93e-03 0.700 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -639.8875746570574847 -6.13e-05 1.17e-04 3.56e-03 2.79e-03 1.4 + *** Restarting incremental Fock matrix formation *** + 5 -639.8877187274381413 -1.44e-04 2.14e-05 7.13e-04 7.89e-05 2.4 + 6 -639.8877167024243136 2.03e-06 1.71e-05 6.00e-04 2.75e-04 1.2 + 7 -639.8877190273833548 -2.32e-06 4.40e-06 1.05e-04 2.02e-05 1.3 + 8 -639.8877189789350268 4.84e-08 2.91e-06 6.56e-05 4.87e-05 1.4 + 9 -639.8877190417415477 -6.28e-08 1.99e-06 8.19e-05 1.11e-05 1.5 + 10 -639.8877190293278545 1.24e-08 1.34e-06 5.61e-05 1.86e-05 1.4 + 11 -639.8877190470693677 -1.77e-08 3.38e-07 1.33e-05 2.00e-06 1.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88771905072076 Eh -17412.23006 eV + +Components: +Nuclear Repulsion : 811.70515338153928 Eh 22087.62014 eV +Electronic Energy : -1451.59287243226004 Eh -39499.85019 eV +One Electron Energy: -2481.53681798525167 Eh -67526.04978 eV +Two Electron Energy: 1029.94394555299164 Eh 28026.19958 eV + +Virial components: +Potential Energy : -1273.71865047438564 Eh -34659.64654 eV +Kinetic Energy : 633.83093142366488 Eh 17247.41649 eV +Virial Ratio : 2.00955584104022 + +DFT components: +N(Alpha) : 47.000021563246 electrons +N(Beta) : 47.000021563246 electrons +N(Total) : 94.000043126493 electrons +E(X) : -81.785480031849 Eh +E(C) : -3.210731583016 Eh +E(XC) : -84.996211614865 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.7742e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3284e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.3833e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7920e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9957e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.1329e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025555281 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913274331957 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 8.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327227 0.000247613 -0.000018692 + 2 C : 0.000352570 -0.000144828 -0.000028946 + 3 N : 0.000138668 -0.000412385 -0.000021317 + 4 C : 0.000028154 0.000448211 0.000008379 + 5 C : -0.000410830 0.000112611 0.000032064 + 6 C : -0.000604014 -0.000006193 0.000041424 + 7 N : -0.000365220 0.000002104 0.000026573 + 8 C : -0.000119900 -0.000018883 0.000008900 + 9 N : -0.000439538 -0.000190648 0.000023328 + 10 C : 0.000108433 -0.000547449 -0.000018490 + 11 O : 0.000430391 -0.000195776 -0.000037212 + 12 O : 0.000008670 0.000507446 0.000012054 + 13 H : 0.000059039 0.000073336 -0.000002413 + 14 C : 0.000420520 0.000278974 -0.000024067 + 15 H : -0.000087423 -0.000013150 0.000005761 + 16 H : 0.000030583 -0.000106796 -0.000025316 + 17 H : 0.000012490 -0.000126680 -0.000010073 + 18 H : 0.000030633 -0.000120980 0.000029189 + 19 H : 0.000099008 0.000048389 -0.000034970 + 20 H : 0.000102985 0.000046008 0.000021904 + 21 H : -0.000122450 0.000119073 0.000011921 + +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 ... 0.0016740545 +RMS gradient ... 0.0002109110 +MAX gradient ... 0.0006040144 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000779310 -0.000115605 0.000205350 + 2 C : -0.000177063 -0.000181244 0.000273596 + 3 N : -0.000062647 0.000289168 -0.000060594 + 4 C : 0.000449395 -0.000065436 -0.001066617 + 5 C : 0.000543125 -0.000131818 0.000142303 + 6 C : 0.000107890 -0.000126315 0.000207033 + 7 N : -0.000517465 0.000233832 0.000239606 + 8 C : 0.000087865 0.000507021 -0.000186972 + 9 N : -0.000369869 -0.000263256 -0.000035029 + 10 C : 0.000247573 0.000257498 -0.000028120 + 11 O : 0.000399243 -0.000142244 -0.000161282 + 12 O : -0.000003809 0.000218963 0.000411591 + 13 H : -0.000026244 0.000106021 -0.000121633 + 14 C : 0.000037738 -0.000145401 0.000254384 + 15 H : 0.000001757 -0.000250026 -0.000014139 + 16 H : -0.000009157 -0.000002901 0.000078037 + 17 H : -0.000005427 -0.000087411 0.000002318 + 18 H : -0.000172255 -0.000160086 0.000019858 + 19 H : 0.000110879 0.000185556 -0.000026022 + 20 H : -0.000001734 0.000079853 -0.000176585 + 21 H : 0.000139513 -0.000206168 0.000042919 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001499941 0.0001088322 -0.0000208370 + +Norm of the Cartesian gradient ... 0.0021150615 +RMS gradient ... 0.0002664727 +MAX gradient ... 0.0010666169 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.113 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.430 sec ( 3.9%) +RI-J Coulomb gradient .... 2.271 sec ( 20.4%) +XC gradient .... 8.380 sec ( 75.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913274332 Eh +Current gradient norm .... 0.002115062 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 .... 0.998305118 +Lowest eigenvalues of augmented Hessian: + -0.000020812 0.000952209 0.006229195 0.012939669 0.017203727 +Length of the computed step .... 0.058295815 +The final length of the internal step .... 0.058295815 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0056890890 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0113596349 RMS(Int)= 0.8660265601 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000010441 +Previously predicted energy change .... -0.000054274 +Actually observed energy change .... -0.000047752 +Ratio of predicted to observed change .... 0.879827505 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000477515 0.0000050000 NO + RMS gradient 0.0001429415 0.0001000000 NO + MAX gradient 0.0004576096 0.0003000000 NO + RMS step 0.0056890890 0.0020000000 NO + MAX step 0.0197164947 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.09 + Max(Dihed) 1.13 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) 1.4146 0.000170 -0.0001 1.4145 + 2. B(N 2,C 1) 1.4017 -0.000006 0.0000 1.4017 + 3. B(C 3,N 0) 1.4251 -0.000458 0.0005 1.4256 + 4. B(C 4,C 3) 1.4388 0.000011 0.0001 1.4390 + 5. B(C 5,C 4) 1.3934 0.000057 0.0000 1.3934 + 6. B(C 5,N 2) 1.3763 0.000031 -0.0000 1.3763 + 7. B(N 6,C 4) 1.3822 0.000382 -0.0001 1.3821 + 8. B(C 7,N 6) 1.3647 -0.000068 -0.0000 1.3647 + 9. B(N 8,C 7) 1.3340 0.000093 -0.0000 1.3339 + 10. B(N 8,C 5) 1.3643 0.000293 -0.0001 1.3642 + 11. B(C 9,N 2) 1.4567 -0.000003 0.0002 1.4569 + 12. B(O 10,C 1) 1.2258 0.000433 -0.0003 1.2255 + 13. B(O 11,C 3) 1.2308 0.000231 -0.0001 1.2307 + 14. B(C 13,H 12) 1.1041 0.000103 -0.0002 1.1039 + 15. B(C 13,N 0) 1.4602 0.000225 0.0001 1.4603 + 16. B(H 14,C 7) 1.0975 0.000022 -0.0000 1.0975 + 17. B(H 15,C 9) 1.1060 -0.000061 0.0001 1.1061 + 18. B(H 16,C 9) 1.1044 0.000039 -0.0001 1.1043 + 19. B(H 17,C 9) 1.1092 0.000001 -0.0001 1.1091 + 20. B(H 18,C 13) 1.1076 0.000038 0.0001 1.1078 + 21. B(H 19,C 13) 1.1070 -0.000152 -0.0000 1.1070 + 22. B(H 20,N 6) 1.0208 -0.000243 0.0002 1.0210 + 23. A(C 1,N 0,C 13) 115.08 0.000223 -0.05 115.03 + 24. A(C 1,N 0,C 3) 127.44 0.000233 -0.00 127.44 + 25. A(C 3,N 0,C 13) 117.48 -0.000456 0.05 117.53 + 26. A(N 2,C 1,O 10) 121.58 0.000139 0.00 121.58 + 27. A(N 0,C 1,N 2) 116.83 -0.000188 0.01 116.84 + 28. A(N 0,C 1,O 10) 121.59 0.000049 -0.00 121.58 + 29. A(C 1,N 2,C 9) 118.36 -0.000085 -0.02 118.34 + 30. A(C 5,N 2,C 9) 121.74 -0.000010 0.00 121.74 + 31. A(C 1,N 2,C 5) 119.90 0.000094 0.01 119.91 + 32. A(N 0,C 3,C 4) 110.37 -0.000096 -0.02 110.35 + 33. A(C 4,C 3,O 11) 126.51 0.000019 -0.00 126.51 + 34. A(N 0,C 3,O 11) 123.11 0.000075 0.01 123.13 + 35. A(C 3,C 4,N 6) 131.01 -0.000090 0.01 131.02 + 36. A(C 3,C 4,C 5) 124.34 0.000109 0.00 124.34 + 37. A(C 5,C 4,N 6) 104.65 -0.000019 -0.01 104.64 + 38. A(N 2,C 5,C 4) 121.12 -0.000153 0.00 121.12 + 39. A(C 4,C 5,N 8) 111.70 -0.000019 0.01 111.70 + 40. A(N 2,C 5,N 8) 127.18 0.000172 -0.01 127.17 + 41. A(C 4,N 6,H 20) 124.78 -0.000019 -0.00 124.78 + 42. A(C 4,N 6,C 7) 106.71 -0.000033 0.01 106.72 + 43. A(C 7,N 6,H 20) 128.51 0.000052 -0.00 128.50 + 44. A(N 6,C 7,N 8) 112.86 0.000107 -0.01 112.85 + 45. A(N 8,C 7,H 14) 124.79 -0.000313 0.05 124.85 + 46. A(N 6,C 7,H 14) 122.35 0.000205 -0.05 122.31 + 47. A(C 5,N 8,C 7) 104.08 -0.000036 0.00 104.08 + 48. A(H 16,C 9,H 17) 109.51 -0.000219 0.09 109.60 + 49. A(H 15,C 9,H 17) 107.95 -0.000006 -0.03 107.92 + 50. A(N 2,C 9,H 17) 110.93 0.000213 -0.07 110.87 + 51. A(H 15,C 9,H 16) 110.83 -0.000040 -0.00 110.83 + 52. A(N 2,C 9,H 16) 107.87 0.000031 -0.01 107.86 + 53. A(N 2,C 9,H 15) 109.76 0.000023 0.03 109.79 + 54. A(N 0,C 13,H 18) 110.50 0.000251 0.02 110.52 + 55. A(N 0,C 13,H 12) 107.10 -0.000076 -0.01 107.09 + 56. A(H 18,C 13,H 19) 107.70 -0.000133 -0.02 107.68 + 57. A(H 12,C 13,H 19) 110.72 -0.000009 0.09 110.81 + 58. A(N 0,C 13,H 19) 110.39 0.000154 -0.07 110.32 + 59. A(H 12,C 13,H 18) 110.47 -0.000182 -0.02 110.45 + 60. D(O 10,C 1,N 0,C 3) -179.65 -0.000085 0.04 -179.61 + 61. D(N 2,C 1,N 0,C 3) 0.57 0.000024 -0.06 0.51 + 62. D(O 10,C 1,N 0,C 13) -0.01 -0.000083 0.09 0.08 + 63. D(N 2,C 1,N 0,C 13) -179.79 0.000025 -0.01 -179.80 + 64. D(C 9,N 2,C 1,N 0) -179.59 -0.000048 0.09 -179.51 + 65. D(C 9,N 2,C 1,O 10) 0.63 0.000060 -0.01 0.62 + 66. D(C 5,N 2,C 1,O 10) 179.54 0.000029 0.07 179.61 + 67. D(C 5,N 2,C 1,N 0) -0.68 -0.000079 0.17 -0.51 + 68. D(O 11,C 3,N 0,C 13) -0.13 -0.000220 0.47 0.34 + 69. D(O 11,C 3,N 0,C 1) 179.50 -0.000217 0.51 180.01 + 70. D(C 4,C 3,N 0,C 1) -0.11 0.000076 -0.15 -0.26 + 71. D(C 4,C 3,N 0,C 13) -179.74 0.000072 -0.20 -179.93 + 72. D(N 6,C 4,C 3,N 0) -179.69 -0.000135 0.29 -179.40 + 73. D(C 5,C 4,C 3,O 11) -179.85 0.000173 -0.45 -180.29 + 74. D(C 5,C 4,C 3,N 0) -0.26 -0.000132 0.27 0.01 + 75. D(N 6,C 4,C 3,O 11) 0.72 0.000169 -0.42 0.30 + 76. D(N 8,C 5,C 4,N 6) 0.07 0.000113 -0.20 -0.14 + 77. D(N 2,C 5,C 4,N 6) 179.69 0.000090 -0.19 179.51 + 78. D(N 2,C 5,C 4,C 3) 0.14 0.000088 -0.17 -0.03 + 79. D(N 8,C 5,N 2,C 9) -1.19 -0.000031 0.05 -1.15 + 80. D(N 8,C 5,N 2,C 1) 179.93 0.000002 -0.04 179.89 + 81. D(N 8,C 5,C 4,C 3) -179.49 0.000111 -0.18 -179.67 + 82. D(C 4,C 5,N 2,C 9) 179.24 -0.000004 0.02 179.26 + 83. D(C 4,C 5,N 2,C 1) 0.37 0.000029 -0.07 0.30 + 84. D(H 20,N 6,C 4,C 5) 179.87 -0.000048 0.11 179.98 + 85. D(H 20,N 6,C 4,C 3) -0.62 -0.000045 0.09 -0.53 + 86. D(C 7,N 6,C 4,C 5) -0.10 -0.000131 0.32 0.22 + 87. D(C 7,N 6,C 4,C 3) 179.42 -0.000128 0.29 179.71 + 88. D(H 14,C 7,N 6,C 4) 179.99 0.000059 -0.12 179.87 + 89. D(N 8,C 7,N 6,H 20) -179.86 0.000027 -0.11 -179.97 + 90. D(N 8,C 7,N 6,C 4) 0.10 0.000114 -0.32 -0.22 + 91. D(H 14,C 7,N 6,H 20) 0.02 -0.000028 0.09 0.12 + 92. D(C 5,N 8,C 7,H 14) -179.94 0.000013 -0.01 -179.95 + 93. D(C 5,N 8,C 7,N 6) -0.06 -0.000043 0.19 0.13 + 94. D(C 7,N 8,C 5,C 4) -0.01 -0.000046 0.01 0.01 + 95. D(C 7,N 8,C 5,N 2) -179.61 -0.000020 -0.01 -179.61 + 96. D(H 17,C 9,N 2,C 1) 70.69 0.000178 -0.84 69.85 + 97. D(H 16,C 9,N 2,C 5) 11.73 0.000086 -0.87 10.86 + 98. D(H 16,C 9,N 2,C 1) -169.38 0.000055 -0.78 -170.16 + 99. D(H 15,C 9,N 2,C 5) 132.59 0.000069 -0.86 131.73 + 100. D(H 15,C 9,N 2,C 1) -48.52 0.000038 -0.77 -49.29 + 101. D(H 19,C 13,N 0,C 1) -58.68 -0.000021 1.13 -57.56 + 102. D(H 18,C 13,N 0,C 3) -119.99 0.000073 1.12 -118.87 + 103. D(H 18,C 13,N 0,C 1) 60.34 0.000070 1.08 61.42 + 104. D(H 12,C 13,N 0,C 3) 0.38 -0.000049 1.10 1.49 + 105. D(H 12,C 13,N 0,C 1) -179.29 -0.000053 1.06 -178.23 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.150 %) +Internal coordinates : 0.000 s ( 0.179 %) +B/P matrices and projection : 0.001 s ( 6.145 %) +Hessian update/contruction : 0.000 s ( 1.900 %) +Making the step : 0.001 s ( 5.956 %) +Converting the step to Cartesian: 0.000 s ( 0.615 %) +Storing new data : 0.000 s ( 0.228 %) +Checking convergence : 0.000 s ( 0.315 %) +Final printing : 0.017 s (84.507 %) +Total time : 0.021 s + +Time for energy+gradient : 31.115 s +Time for complete geometry iter : 31.164 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534777 0.659304 -0.099870 + C 1.703172 -0.744519 -0.141502 + N 0.539432 -1.523455 -0.081143 + C 0.311016 1.382629 0.007338 + C -0.803702 0.474601 0.066618 + C -0.689816 -0.913530 0.024335 + N -2.162183 0.711004 0.160926 + C -2.773056 -0.509269 0.174837 + N -1.908965 -1.522055 0.091484 + C 0.675539 -2.973674 -0.110585 + O 2.813693 -1.255474 -0.228596 + O 0.256573 2.611775 0.036427 + H 2.493124 2.497755 -0.095090 + C 2.771727 1.432222 -0.169932 + H -3.862709 -0.618920 0.246261 + H 1.336604 -3.270817 -0.946195 + H -0.332988 -3.405995 -0.234796 + H 1.126987 -3.347255 0.831051 + H 3.298624 1.236069 -1.124405 + H 3.451947 1.144792 0.654787 + H -2.590046 1.636630 0.212402 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900309 1.245903 -0.188728 + 1 C 6.0000 0 12.011 3.218529 -1.406936 -0.267400 + 2 N 7.0000 0 14.007 1.019378 -2.878912 -0.153338 + 3 C 6.0000 0 12.011 0.587736 2.612790 0.013867 + 4 C 6.0000 0 12.011 -1.518777 0.896867 0.125890 + 5 C 6.0000 0 12.011 -1.303564 -1.726321 0.045987 + 6 N 7.0000 0 14.007 -4.085934 1.343603 0.304107 + 7 C 6.0000 0 12.011 -5.240317 -0.962379 0.330394 + 8 N 7.0000 0 14.007 -3.607420 -2.876266 0.172879 + 9 C 6.0000 0 12.011 1.276583 -5.619430 -0.208976 + 10 O 8.0000 0 15.999 5.317109 -2.372501 -0.431984 + 11 O 8.0000 0 15.999 0.484854 4.935539 0.068837 + 12 H 1.0000 0 1.008 4.711321 4.720072 -0.179695 + 13 C 6.0000 0 12.011 5.237804 2.706508 -0.321125 + 14 H 1.0000 0 1.008 -7.299463 -1.169589 0.465366 + 15 H 1.0000 0 1.008 2.525816 -6.180949 -1.788049 + 16 H 1.0000 0 1.008 -0.629257 -6.436397 -0.443701 + 17 H 1.0000 0 1.008 2.129697 -6.325395 1.570459 + 18 H 1.0000 0 1.008 6.233496 2.335832 -2.124818 + 19 H 1.0000 0 1.008 6.523234 2.163344 1.237369 + 20 H 1.0000 0 1.008 -4.894478 3.092783 0.401382 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414498779810 0.00000000 0.00000000 + N 2 1 0 1.401669259906 116.83466456 0.00000000 + C 1 2 3 1.425582171504 127.44275336 0.51896716 + C 4 1 2 1.438966818962 110.35994184 359.74236986 + C 3 2 1 1.376293762789 119.90556564 359.49015162 + N 5 4 1 1.382118374004 131.01791306 180.59310245 + C 7 5 4 1.364707332505 106.72156586 179.70689719 + N 8 7 5 1.333917588025 112.84879463 359.77494209 + C 3 2 1 1.456889858874 118.34247894 180.49266416 + O 2 1 3 1.225527108252 121.58403111 179.87480032 + O 4 1 2 1.230694682710 123.12745804 180.01930262 + H 1 2 3 2.073247058993 145.59809442 178.60823901 + C 13 1 2 1.103893250684 42.31722055 2.84108205 + H 8 7 5 1.097482981637 122.30517556 179.86400057 + H 10 3 2 1.106139557474 109.78552583 310.70785924 + H 10 3 2 1.104289769348 107.85753335 189.84315384 + H 10 3 2 1.109074917079 110.86501504 69.85084019 + H 14 13 1 1.107752309755 110.44947700 120.39899453 + H 14 13 1 1.107013087211 110.80525213 239.63325165 + H 7 5 4 1.021029167581 124.77713813 359.46917133 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673015310607 0.00000000 0.00000000 + N 2 1 0 2.648771031558 116.83466456 0.00000000 + C 1 2 3 2.693959885544 127.44275336 0.51896716 + C 4 1 2 2.719253203637 110.35994184 359.74236986 + C 3 2 1 2.600818291494 119.90556564 359.49015162 + N 5 4 1 2.611825211528 131.01791306 180.59310245 + C 7 5 4 2.578923111388 106.72156586 179.70689719 + N 8 7 5 2.520738926589 112.84879463 359.77494209 + C 3 2 1 2.753122840560 118.34247894 180.49266416 + O 2 1 3 2.315910604292 121.58403111 179.87480032 + O 4 1 2 2.325675904795 123.12745804 180.01930262 + H 1 2 3 3.917869149454 145.59809442 178.60823901 + C 13 1 2 2.086055924876 42.31722055 2.84108205 + H 8 7 5 2.073942271933 122.30517556 179.86400057 + H 10 3 2 2.090300829523 109.78552583 310.70785924 + H 10 3 2 2.086805236559 107.85753335 189.84315384 + H 10 3 2 2.095847855280 110.86501504 69.85084019 + H 14 13 1 2.093348489656 110.44947700 120.39899453 + H 14 13 1 2.091951561495 110.80525213 239.63325165 + H 7 5 4 1.929465501473 124.77713813 359.46917133 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4619 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11810 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 540 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.702266918731 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.310e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103807 +Total number of batches ... 1631 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8875555671161237 0.00e+00 5.64e-05 1.69e-03 4.95e-03 0.700 2.1 + 2 -639.8876033432711665 -4.78e-05 5.26e-05 1.54e-03 3.83e-03 0.700 1.6 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -639.8876399138819124 -3.66e-05 1.35e-04 3.76e-03 2.78e-03 1.6 + *** Restarting incremental Fock matrix formation *** + 4 -639.8877261536877086 -8.62e-05 1.39e-05 2.76e-04 4.25e-05 2.0 + 5 -639.8877259344162667 2.19e-07 9.10e-06 2.43e-04 1.16e-04 1.5 + 6 -639.8877263387653329 -4.04e-07 6.26e-06 1.10e-04 2.77e-05 1.6 + 7 -639.8877263268423121 1.19e-08 3.25e-06 1.02e-04 5.55e-05 1.6 + 8 -639.8877263654892431 -3.86e-08 3.60e-06 6.66e-05 2.50e-05 1.6 + 9 -639.8877263653955652 9.37e-11 1.62e-06 6.08e-05 2.26e-05 1.6 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88772637970897 Eh -17412.23026 eV + +Components: +Nuclear Repulsion : 811.70226691873063 Eh 22087.54159 eV +Electronic Energy : -1451.58999329843959 Eh -39499.77185 eV +One Electron Energy: -2481.53180980225079 Eh -67525.91350 eV +Two Electron Energy: 1029.94181650381120 Eh 28026.14165 eV + +Virial components: +Potential Energy : -1273.71914717935306 Eh -34659.66006 eV +Kinetic Energy : 633.83142079964398 Eh 17247.42980 eV +Virial Ratio : 2.00955507313352 + +DFT components: +N(Alpha) : 47.000025621885 electrons +N(Beta) : 47.000025621885 electrons +N(Total) : 94.000051243770 electrons +E(X) : -81.785548552345 Eh +E(C) : -3.210726027019 Eh +E(XC) : -84.996274579364 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.3678e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.0775e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6228e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7818e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2646e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5901e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 16 sec +Finished LeanSCF after 17.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025555024 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913281403648 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327310 0.000247670 -0.000018117 + 2 C : 0.000352559 -0.000144617 -0.000028637 + 3 N : 0.000138671 -0.000412401 -0.000020778 + 4 C : 0.000027956 0.000448314 0.000009355 + 5 C : -0.000410749 0.000112760 0.000031798 + 6 C : -0.000605061 -0.000005823 0.000041098 + 7 N : -0.000364988 0.000001808 0.000025625 + 8 C : -0.000119334 -0.000019036 0.000008887 + 9 N : -0.000439428 -0.000190893 0.000023314 + 10 C : 0.000108589 -0.000547409 -0.000018102 + 11 O : 0.000430355 -0.000195487 -0.000036788 + 12 O : 0.000008395 0.000507528 0.000011662 + 13 H : 0.000059182 0.000073368 -0.000001999 + 14 C : 0.000420848 0.000278518 -0.000023740 + 15 H : -0.000087424 -0.000013150 0.000005724 + 16 H : 0.000030476 -0.000107226 -0.000025722 + 17 H : 0.000012525 -0.000126662 -0.000009483 + 18 H : 0.000030759 -0.000120525 0.000028867 + 19 H : 0.000099113 0.000049000 -0.000035503 + 20 H : 0.000102724 0.000045286 0.000021249 + 21 H : -0.000122479 0.000118977 0.000011289 + +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 ... 0.0016742638 +RMS gradient ... 0.0002109374 +MAX gradient ... 0.0006050615 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000627471 -0.000233295 -0.000138528 + 2 C : 0.000224225 -0.000282032 -0.000021988 + 3 N : -0.000074336 0.000417080 -0.000048696 + 4 C : 0.000413870 0.000187315 0.000587843 + 5 C : 0.000448322 -0.000089045 0.000145652 + 6 C : 0.000016527 -0.000134882 -0.000010714 + 7 N : -0.000462534 0.000017530 -0.000381832 + 8 C : 0.000119052 0.000362069 0.000389774 + 9 N : -0.000297983 -0.000224087 -0.000207029 + 10 C : 0.000087358 0.000041889 -0.000066989 + 11 O : 0.000061408 0.000108773 -0.000025051 + 12 O : -0.000147046 0.000104703 -0.000244915 + 13 H : -0.000040831 -0.000037349 -0.000017012 + 14 C : 0.000138815 -0.000027437 0.000066011 + 15 H : 0.000011224 -0.000156727 0.000018725 + 16 H : 0.000035506 0.000036220 0.000098432 + 17 H : 0.000013224 -0.000055067 0.000011169 + 18 H : -0.000129559 -0.000110341 0.000017375 + 19 H : 0.000101193 0.000104255 0.000001845 + 20 H : 0.000043504 0.000019122 -0.000123658 + 21 H : 0.000065534 -0.000048693 -0.000050413 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001047939 0.0000831749 -0.0000359523 + +Norm of the Cartesian gradient ... 0.0016393336 +RMS gradient ... 0.0002065366 +MAX gradient ... 0.0006274709 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.792 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.456 sec ( 3.6%) +RI-J Coulomb gradient .... 2.533 sec ( 19.8%) +XC gradient .... 9.764 sec ( 76.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913281404 Eh +Current gradient norm .... 0.001639334 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 .... 0.999744811 +Lowest eigenvalues of augmented Hessian: + -0.000009566 0.000910474 0.006255045 0.010532913 0.016954324 +Length of the computed step .... 0.022595890 +The final length of the internal step .... 0.022595890 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0022051331 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0041646900 RMS(Int)= 0.6131261157 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000004785 +Previously predicted energy change .... -0.000010441 +Actually observed energy change .... -0.000007072 +Ratio of predicted to observed change .... 0.677290300 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000070717 0.0000050000 NO + RMS gradient 0.0001027056 0.0001000000 NO + MAX gradient 0.0003283241 0.0003000000 NO + RMS step 0.0022051331 0.0020000000 NO + MAX step 0.0091308369 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.05 + Max(Dihed) 0.52 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4145 0.000017 -0.0001 1.4144 + 2. B(N 2,C 1) 1.4017 0.000026 0.0000 1.4017 + 3. B(C 3,N 0) 1.4256 -0.000106 0.0003 1.4259 + 4. B(C 4,C 3) 1.4390 0.000087 -0.0001 1.4389 + 5. B(C 5,C 4) 1.3934 0.000057 -0.0000 1.3934 + 6. B(C 5,N 2) 1.3763 0.000003 0.0000 1.3763 + 7. B(N 6,C 4) 1.3821 0.000328 -0.0003 1.3818 + 8. B(C 7,N 6) 1.3647 -0.000083 0.0001 1.3648 + 9. B(N 8,C 7) 1.3339 0.000066 -0.0000 1.3339 + 10. B(N 8,C 5) 1.3642 0.000237 -0.0002 1.3640 + 11. B(C 9,N 2) 1.4569 0.000086 -0.0001 1.4568 + 12. B(O 10,C 1) 1.2255 0.000012 -0.0000 1.2255 + 13. B(O 11,C 3) 1.2307 0.000105 -0.0001 1.2306 + 14. B(C 13,H 12) 1.1039 -0.000026 -0.0000 1.1039 + 15. B(C 13,N 0) 1.4603 0.000240 -0.0003 1.4600 + 16. B(H 14,C 7) 1.0975 0.000006 -0.0000 1.0975 + 17. B(H 15,C 9) 1.1061 -0.000061 0.0001 1.1062 + 18. B(H 16,C 9) 1.1043 0.000008 -0.0000 1.1043 + 19. B(H 17,C 9) 1.1091 -0.000002 -0.0000 1.1091 + 20. B(H 18,C 13) 1.1078 0.000026 -0.0000 1.1077 + 21. B(H 19,C 13) 1.1070 -0.000069 0.0001 1.1071 + 22. B(H 20,N 6) 1.0210 -0.000074 0.0001 1.0211 + 23. A(C 1,N 0,C 13) 115.03 -0.000063 -0.02 115.01 + 24. A(C 1,N 0,C 3) 127.44 0.000209 -0.04 127.41 + 25. A(C 3,N 0,C 13) 117.53 -0.000146 0.05 117.58 + 26. A(N 2,C 1,O 10) 121.58 0.000227 -0.03 121.55 + 27. A(N 0,C 1,N 2) 116.83 -0.000166 0.04 116.87 + 28. A(N 0,C 1,O 10) 121.58 -0.000062 -0.01 121.58 + 29. A(C 1,N 2,C 9) 118.34 -0.000068 0.00 118.34 + 30. A(C 5,N 2,C 9) 121.74 -0.000067 0.01 121.75 + 31. A(C 1,N 2,C 5) 119.91 0.000135 -0.03 119.87 + 32. A(N 0,C 3,C 4) 110.36 -0.000150 0.02 110.38 + 33. A(C 4,C 3,O 11) 126.51 -0.000070 0.00 126.51 + 34. A(N 0,C 3,O 11) 123.13 0.000220 -0.02 123.11 + 35. A(C 3,C 4,N 6) 131.02 -0.000045 0.01 131.03 + 36. A(C 3,C 4,C 5) 124.34 0.000111 -0.02 124.32 + 37. A(C 5,C 4,N 6) 104.64 -0.000067 0.01 104.65 + 38. A(N 2,C 5,C 4) 121.12 -0.000139 0.02 121.14 + 39. A(C 4,C 5,N 8) 111.70 0.000021 -0.01 111.70 + 40. A(N 2,C 5,N 8) 127.18 0.000119 -0.01 127.16 + 41. A(C 4,N 6,H 20) 124.78 -0.000042 0.01 124.78 + 42. A(C 4,N 6,C 7) 106.72 0.000004 0.00 106.73 + 43. A(C 7,N 6,H 20) 128.50 0.000037 -0.01 128.49 + 44. A(N 6,C 7,N 8) 112.85 0.000091 -0.02 112.83 + 45. A(N 8,C 7,H 14) 124.85 -0.000209 0.04 124.89 + 46. A(N 6,C 7,H 14) 122.31 0.000117 -0.02 122.28 + 47. A(C 5,N 8,C 7) 104.08 -0.000050 0.01 104.09 + 48. A(H 16,C 9,H 17) 109.60 -0.000156 0.05 109.64 + 49. A(H 15,C 9,H 17) 107.92 -0.000008 -0.01 107.91 + 50. A(N 2,C 9,H 17) 110.87 0.000142 -0.03 110.83 + 51. A(H 15,C 9,H 16) 110.83 0.000011 -0.00 110.83 + 52. A(N 2,C 9,H 16) 107.86 0.000042 -0.01 107.85 + 53. A(N 2,C 9,H 15) 109.79 -0.000031 0.01 109.79 + 54. A(N 0,C 13,H 18) 110.52 0.000198 -0.02 110.50 + 55. A(N 0,C 13,H 12) 107.09 -0.000123 0.01 107.10 + 56. A(H 18,C 13,H 19) 107.68 -0.000134 0.01 107.69 + 57. A(H 12,C 13,H 19) 110.81 0.000017 0.02 110.82 + 58. A(N 0,C 13,H 19) 110.32 0.000110 -0.04 110.29 + 59. A(H 12,C 13,H 18) 110.45 -0.000063 0.02 110.46 + 60. D(O 10,C 1,N 0,C 3) -179.61 0.000020 -0.11 -179.72 + 61. D(N 2,C 1,N 0,C 3) 0.52 0.000063 -0.15 0.37 + 62. D(O 10,C 1,N 0,C 13) 0.08 0.000022 -0.08 -0.00 + 63. D(N 2,C 1,N 0,C 13) -179.80 0.000065 -0.12 -179.92 + 64. D(C 9,N 2,C 1,N 0) -179.51 -0.000001 -0.02 -179.53 + 65. D(C 9,N 2,C 1,O 10) 0.62 0.000042 -0.06 0.55 + 66. D(C 5,N 2,C 1,O 10) 179.62 0.000045 0.02 179.64 + 67. D(C 5,N 2,C 1,N 0) -0.51 0.000002 0.06 -0.45 + 68. D(O 11,C 3,N 0,C 13) 0.34 0.000124 -0.06 0.28 + 69. D(O 11,C 3,N 0,C 1) -179.98 0.000127 -0.03 -180.01 + 70. D(C 4,C 3,N 0,C 1) -0.26 -0.000095 0.15 -0.11 + 71. D(C 4,C 3,N 0,C 13) -179.94 -0.000097 0.11 -179.82 + 72. D(N 6,C 4,C 3,N 0) -179.41 0.000153 -0.19 -179.60 + 73. D(C 5,C 4,C 3,O 11) 179.71 -0.000159 0.13 179.85 + 74. D(C 5,C 4,C 3,N 0) 0.00 0.000071 -0.06 -0.06 + 75. D(N 6,C 4,C 3,O 11) 0.30 -0.000077 -0.00 0.30 + 76. D(N 8,C 5,C 4,N 6) -0.14 -0.000084 0.07 -0.07 + 77. D(N 2,C 5,C 4,N 6) 179.51 -0.000085 0.08 179.59 + 78. D(N 2,C 5,C 4,C 3) -0.03 -0.000021 -0.02 -0.05 + 79. D(N 8,C 5,N 2,C 9) -1.15 -0.000019 0.11 -1.04 + 80. D(N 8,C 5,N 2,C 1) 179.89 -0.000021 0.03 179.91 + 81. D(N 8,C 5,C 4,C 3) -179.68 -0.000020 -0.03 -179.71 + 82. D(C 4,C 5,N 2,C 9) 179.26 -0.000016 0.10 179.37 + 83. D(C 4,C 5,N 2,C 1) 0.30 -0.000019 0.02 0.32 + 84. D(H 20,N 6,C 4,C 5) 179.97 0.000051 -0.06 179.91 + 85. D(H 20,N 6,C 4,C 3) -0.53 -0.000018 0.05 -0.48 + 86. D(C 7,N 6,C 4,C 5) 0.21 0.000163 -0.18 0.03 + 87. D(C 7,N 6,C 4,C 3) 179.71 0.000094 -0.07 179.64 + 88. D(H 14,C 7,N 6,C 4) 179.86 -0.000072 0.07 179.93 + 89. D(N 8,C 7,N 6,H 20) -179.98 -0.000082 0.10 -179.88 + 90. D(N 8,C 7,N 6,C 4) -0.23 -0.000200 0.22 -0.00 + 91. D(H 14,C 7,N 6,H 20) 0.11 0.000046 -0.06 0.06 + 92. D(C 5,N 8,C 7,H 14) -179.96 0.000011 -0.02 -179.98 + 93. D(C 5,N 8,C 7,N 6) 0.13 0.000144 -0.18 -0.04 + 94. D(C 7,N 8,C 5,C 4) 0.01 -0.000032 0.06 0.07 + 95. D(C 7,N 8,C 5,N 2) -179.61 -0.000029 0.05 -179.56 + 96. D(H 17,C 9,N 2,C 1) 69.85 0.000142 -0.47 69.38 + 97. D(H 16,C 9,N 2,C 5) 10.87 0.000057 -0.52 10.35 + 98. D(H 16,C 9,N 2,C 1) -170.16 0.000062 -0.43 -170.59 + 99. D(H 15,C 9,N 2,C 5) 131.73 0.000078 -0.52 131.21 + 100. D(H 15,C 9,N 2,C 1) -49.29 0.000083 -0.44 -49.73 + 101. D(H 19,C 13,N 0,C 1) -57.56 0.000025 0.18 -57.38 + 102. D(H 18,C 13,N 0,C 3) -118.87 0.000057 0.18 -118.68 + 103. D(H 18,C 13,N 0,C 1) 61.42 0.000053 0.16 61.57 + 104. D(H 12,C 13,N 0,C 3) 1.49 0.000019 0.20 1.69 + 105. D(H 12,C 13,N 0,C 1) -178.23 0.000015 0.17 -178.06 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.308 %) +Internal coordinates : 0.000 s ( 1.267 %) +B/P matrices and projection : 0.002 s (30.860 %) +Hessian update/contruction : 0.001 s (14.531 %) +Making the step : 0.001 s (28.878 %) +Converting the step to Cartesian: 0.000 s ( 3.863 %) +Storing new data : 0.000 s ( 1.226 %) +Checking convergence : 0.000 s ( 1.492 %) +Final printing : 0.001 s (16.493 %) +Total time : 0.005 s + +Time for energy+gradient : 31.567 s +Time for complete geometry iter : 31.612 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534813 0.659767 -0.100325 + C 1.702853 -0.744030 -0.141700 + N 0.539438 -1.523382 -0.080494 + C 0.310360 1.382818 0.004434 + C -0.804218 0.474792 0.064749 + C -0.689817 -0.913320 0.024335 + N -2.162315 0.710884 0.160860 + C -2.773221 -0.509511 0.173580 + N -1.908593 -1.522000 0.092661 + C 0.675755 -2.973507 -0.110214 + O 2.813256 -1.255159 -0.228571 + O 0.255946 2.611882 0.034083 + H 2.494424 2.497422 -0.090937 + C 2.772051 1.431847 -0.168488 + H -3.862906 -0.618783 0.244852 + H 1.329883 -3.271116 -0.951237 + H -0.333656 -3.406093 -0.225734 + H 1.135760 -3.345743 0.827782 + H 3.298612 1.237317 -1.123463 + H 3.451760 1.141291 0.655698 + H -2.590437 1.636443 0.212480 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900377 1.246778 -0.189586 + 1 C 6.0000 0 12.011 3.217925 -1.406013 -0.267774 + 2 N 7.0000 0 14.007 1.019390 -2.878774 -0.152111 + 3 C 6.0000 0 12.011 0.586495 2.613146 0.008379 + 4 C 6.0000 0 12.011 -1.519752 0.897226 0.122357 + 5 C 6.0000 0 12.011 -1.303565 -1.725924 0.045987 + 6 N 7.0000 0 14.007 -4.086182 1.343376 0.303981 + 7 C 6.0000 0 12.011 -5.240628 -0.962836 0.328018 + 8 N 7.0000 0 14.007 -3.606717 -2.876163 0.175105 + 9 C 6.0000 0 12.011 1.276991 -5.619115 -0.208273 + 10 O 8.0000 0 15.999 5.316284 -2.371906 -0.431937 + 11 O 8.0000 0 15.999 0.483668 4.935742 0.064407 + 12 H 1.0000 0 1.008 4.713777 4.719444 -0.171846 + 13 C 6.0000 0 12.011 5.238418 2.705798 -0.318396 + 14 H 1.0000 0 1.008 -7.299834 -1.169331 0.462704 + 15 H 1.0000 0 1.008 2.513115 -6.181513 -1.797577 + 16 H 1.0000 0 1.008 -0.630518 -6.436582 -0.426575 + 17 H 1.0000 0 1.008 2.146274 -6.322537 1.564281 + 18 H 1.0000 0 1.008 6.233474 2.338190 -2.123038 + 19 H 1.0000 0 1.008 6.522880 2.156727 1.239090 + 20 H 1.0000 0 1.008 -4.895217 3.092430 0.401529 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414423385752 0.00000000 0.00000000 + N 2 1 0 1.401666761410 116.86905289 0.00000000 + C 1 2 3 1.425855570297 127.40621032 0.36478497 + C 4 1 2 1.438899559125 110.38111054 359.88859763 + C 3 2 1 1.376311050413 119.88112929 359.54969654 + N 5 4 1 1.381811669895 131.02630224 180.40666679 + C 7 5 4 1.364819434513 106.72621653 179.64303280 + N 8 7 5 1.333890319108 112.83142959 0.00000000 + C 3 2 1 1.456822092222 118.35315784 180.46919154 + O 2 1 3 1.225477736692 121.57898992 179.91634379 + O 4 1 2 1.230625549795 123.10650216 179.98766266 + H 1 2 3 2.073141998487 145.57752148 178.33010658 + C 13 1 2 1.103875887453 42.30615634 3.11735910 + H 8 7 5 1.097467006910 122.28102271 179.93671507 + H 10 3 2 1.106243567464 109.79331685 310.26889258 + H 10 3 2 1.104257178483 107.85097268 189.40903600 + H 10 3 2 1.109053195687 110.83313649 69.38290093 + H 14 13 1 1.107739623465 110.46484267 120.39206333 + H 14 13 1 1.107117300307 110.82086745 239.66033029 + H 7 5 4 1.021084520564 124.78340233 359.52409446 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672872836485 0.00000000 0.00000000 + N 2 1 0 2.648766310086 116.86905289 0.00000000 + C 1 2 3 2.694476534388 127.40621032 0.36478497 + C 4 1 2 2.719126100966 110.38111054 359.88859763 + C 3 2 1 2.600850960371 119.88112929 359.54969654 + N 5 4 1 2.611245624758 131.02630224 180.40666679 + C 7 5 4 2.579134953483 106.72621653 179.64303280 + N 8 7 5 2.520687395803 112.83142959 0.00000000 + C 3 2 1 2.752994780145 118.35315784 180.46919154 + O 2 1 3 2.315817305566 121.57898992 179.91634379 + O 4 1 2 2.325545262518 123.10650216 179.98766266 + H 1 2 3 3.917670613871 145.57752148 178.33010658 + C 13 1 2 2.086023113126 42.30615634 3.11735910 + H 8 7 5 2.073912084074 122.28102271 179.93671507 + H 10 3 2 2.090497379918 109.79331685 310.26889258 + H 10 3 2 2.086743648749 107.85097268 189.40903600 + H 10 3 2 2.095806807798 110.83313649 69.38290093 + H 14 13 1 2.093324516043 110.46484267 120.39206333 + H 14 13 1 2.092148495707 110.82086745 239.66033029 + H 7 5 4 1.929570103453 124.78340233 359.52409446 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4619 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11810 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 540 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.728438401228 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.306e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103810 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 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 -639.8877102232318066 0.00e+00 5.56e-05 2.20e-03 1.38e-04 1.9 + *** Restarting incremental Fock matrix formation *** + 2 -639.8877307052207470 -2.05e-05 2.55e-05 6.43e-04 1.37e-04 1.9 + 3 -639.8877321395041236 -1.43e-06 1.22e-05 3.58e-04 7.83e-05 1.3 + 4 -639.8877317199976460 4.20e-07 9.46e-06 2.63e-04 1.48e-04 1.5 + 5 -639.8877322484195247 -5.28e-07 5.39e-06 1.76e-04 2.29e-05 1.5 + 6 -639.8877321279192074 1.21e-07 3.93e-06 1.47e-04 5.75e-05 1.5 + 7 -639.8877322727792034 -1.45e-07 1.79e-06 5.11e-05 7.97e-06 1.4 + 8 -639.8877322670407466 5.74e-09 1.26e-06 4.07e-05 1.86e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88773227345860 Eh -17412.23042 eV + +Components: +Nuclear Repulsion : 811.72843840122755 Eh 22088.25375 eV +Electronic Energy : -1451.61617067468615 Eh -39500.48417 eV +One Electron Energy: -2481.58439018614217 Eh -67527.34428 eV +Two Electron Energy: 1029.96821951145603 Eh 28026.86011 eV + +Virial components: +Potential Energy : -1273.72058010589535 Eh -34659.69905 eV +Kinetic Energy : 633.83284783243687 Eh 17247.46863 eV +Virial Ratio : 2.00955280948554 + +DFT components: +N(Alpha) : 47.000027151394 electrons +N(Beta) : 47.000027151394 electrons +N(Total) : 94.000054302788 electrons +E(X) : -81.785896684578 Eh +E(C) : -3.210753069304 Eh +E(XC) : -84.996649753882 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7385e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0699e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2565e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5026e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8635e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9996e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 13 sec +Finished LeanSCF after 13.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025555864 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913288137483 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 7.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327392 0.000247803 -0.000018224 + 2 C : 0.000352438 -0.000144427 -0.000028615 + 3 N : 0.000138666 -0.000412512 -0.000020454 + 4 C : 0.000027700 0.000448326 0.000008586 + 5 C : -0.000411161 0.000112540 0.000031484 + 6 C : -0.000605919 -0.000005392 0.000041037 + 7 N : -0.000364690 0.000001476 0.000025804 + 8 C : -0.000118434 -0.000019013 0.000008695 + 9 N : -0.000439262 -0.000190856 0.000023856 + 10 C : 0.000108670 -0.000547416 -0.000017989 + 11 O : 0.000430313 -0.000195368 -0.000036612 + 12 O : 0.000008229 0.000507590 0.000011186 + 13 H : 0.000059261 0.000073363 -0.000001869 + 14 C : 0.000421087 0.000278289 -0.000023263 + 15 H : -0.000087426 -0.000013152 0.000005688 + 16 H : 0.000030412 -0.000107494 -0.000025970 + 17 H : 0.000012549 -0.000126660 -0.000009153 + 18 H : 0.000030835 -0.000120230 0.000028631 + 19 H : 0.000099132 0.000049018 -0.000035411 + 20 H : 0.000102685 0.000045188 0.000021273 + 21 H : -0.000122479 0.000118929 0.000011321 + +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 ... 0.0016744927 +RMS gradient ... 0.0002109662 +MAX gradient ... 0.0006059195 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000191252 -0.000052851 -0.000077667 + 2 C : 0.000206730 -0.000166875 -0.000057423 + 3 N : 0.000015278 0.000170574 -0.000035217 + 4 C : 0.000151716 0.000148004 0.000205604 + 5 C : 0.000152327 -0.000032860 0.000028952 + 6 C : -0.000029101 -0.000050547 0.000025014 + 7 N : -0.000166492 -0.000040788 -0.000026181 + 8 C : 0.000015464 0.000236466 -0.000068900 + 9 N : -0.000089322 -0.000113095 0.000079495 + 10 C : -0.000032501 0.000005162 -0.000076615 + 11 O : -0.000079271 0.000160476 -0.000007107 + 12 O : -0.000129210 0.000004311 -0.000118509 + 13 H : -0.000038397 -0.000055476 0.000007933 + 14 C : 0.000085090 -0.000056556 0.000015649 + 15 H : 0.000012153 -0.000099831 -0.000002589 + 16 H : 0.000060903 0.000071242 0.000081959 + 17 H : 0.000019195 -0.000043197 0.000015208 + 18 H : -0.000100917 -0.000088671 0.000039780 + 19 H : 0.000042790 0.000054643 0.000001938 + 20 H : 0.000054540 -0.000037504 -0.000050462 + 21 H : 0.000040276 -0.000012626 0.000019138 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001123765 0.0000754535 -0.0000484644 + +Norm of the Cartesian gradient ... 0.0007286760 +RMS gradient ... 0.0000918045 +MAX gradient ... 0.0002364664 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.439 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.408 sec ( 3.9%) +RI-J Coulomb gradient .... 2.147 sec ( 20.6%) +XC gradient .... 7.855 sec ( 75.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913288137 Eh +Current gradient norm .... 0.000728676 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 .... 0.998802676 +Lowest eigenvalues of augmented Hessian: + -0.000012972 0.000976722 0.004982515 0.006507631 0.017200977 +Length of the computed step .... 0.048979134 +The final length of the internal step .... 0.048979134 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0047798740 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0094679339 RMS(Int)= 1.2258596770 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006501 +Previously predicted energy change .... -0.000004785 +Actually observed energy change .... -0.000006734 +Ratio of predicted to observed change .... 1.407200490 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000067338 0.0000050000 NO + RMS gradient 0.0000595228 0.0001000000 YES + MAX gradient 0.0001783364 0.0003000000 YES + RMS step 0.0047798740 0.0020000000 NO + MAX step 0.0181606002 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.12 + Max(Dihed) 1.04 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4144 -0.000038 0.0000 1.4144 + 2. B(N 2,C 1) 1.4017 0.000037 -0.0000 1.4017 + 3. B(C 3,N 0) 1.4259 0.000063 0.0003 1.4262 + 4. B(C 4,C 3) 1.4389 0.000053 -0.0001 1.4388 + 5. B(C 5,C 4) 1.3934 0.000015 -0.0000 1.3934 + 6. B(C 5,N 2) 1.3763 0.000009 -0.0000 1.3763 + 7. B(N 6,C 4) 1.3818 0.000117 -0.0004 1.3814 + 8. B(C 7,N 6) 1.3648 -0.000054 0.0002 1.3650 + 9. B(N 8,C 7) 1.3339 0.000042 -0.0001 1.3338 + 10. B(N 8,C 5) 1.3640 0.000077 -0.0003 1.3638 + 11. B(C 9,N 2) 1.4568 0.000049 0.0001 1.4569 + 12. B(O 10,C 1) 1.2255 -0.000138 -0.0000 1.2255 + 13. B(O 11,C 3) 1.2306 0.000007 -0.0002 1.2305 + 14. B(C 13,H 12) 1.1039 -0.000043 0.0000 1.1039 + 15. B(C 13,N 0) 1.4600 0.000073 -0.0002 1.4598 + 16. B(H 14,C 7) 1.0975 -0.000002 -0.0000 1.0975 + 17. B(H 15,C 9) 1.1062 -0.000044 0.0002 1.1064 + 18. B(H 16,C 9) 1.1043 -0.000002 -0.0001 1.1042 + 19. B(H 17,C 9) 1.1091 0.000020 -0.0001 1.1090 + 20. B(H 18,C 13) 1.1077 0.000007 -0.0002 1.1076 + 21. B(H 19,C 13) 1.1071 0.000007 0.0002 1.1073 + 22. B(H 20,N 6) 1.0211 -0.000028 0.0001 1.0212 + 23. A(C 1,N 0,C 13) 115.01 -0.000160 0.04 115.05 + 24. A(C 1,N 0,C 3) 127.41 0.000065 -0.03 127.37 + 25. A(C 3,N 0,C 13) 117.58 0.000096 -0.00 117.58 + 26. A(N 2,C 1,O 10) 121.55 0.000152 -0.05 121.50 + 27. A(N 0,C 1,N 2) 116.87 -0.000041 0.02 116.88 + 28. A(N 0,C 1,O 10) 121.58 -0.000110 0.04 121.62 + 29. A(C 1,N 2,C 9) 118.35 0.000014 0.01 118.36 + 30. A(C 5,N 2,C 9) 121.76 -0.000061 0.02 121.78 + 31. A(C 1,N 2,C 5) 119.88 0.000047 -0.01 119.87 + 32. A(N 0,C 3,C 4) 110.38 -0.000076 0.03 110.41 + 33. A(C 4,C 3,O 11) 126.51 -0.000102 0.04 126.55 + 34. A(N 0,C 3,O 11) 123.11 0.000178 -0.07 123.04 + 35. A(C 3,C 4,N 6) 131.03 -0.000028 0.03 131.06 + 36. A(C 3,C 4,C 5) 124.32 0.000059 -0.03 124.29 + 37. A(C 5,C 4,N 6) 104.65 -0.000031 0.00 104.65 + 38. A(N 2,C 5,C 4) 121.14 -0.000053 0.03 121.17 + 39. A(C 4,C 5,N 8) 111.70 0.000015 -0.00 111.69 + 40. A(N 2,C 5,N 8) 127.16 0.000039 -0.03 127.14 + 41. A(C 4,N 6,H 20) 124.78 -0.000034 0.01 124.80 + 42. A(C 4,N 6,C 7) 106.73 0.000011 0.01 106.73 + 43. A(C 7,N 6,H 20) 128.49 0.000023 -0.02 128.47 + 44. A(N 6,C 7,N 8) 112.83 0.000030 -0.02 112.81 + 45. A(N 8,C 7,H 14) 124.89 -0.000120 0.11 125.00 + 46. A(N 6,C 7,H 14) 122.28 0.000090 -0.09 122.20 + 47. A(C 5,N 8,C 7) 104.09 -0.000025 0.02 104.11 + 48. A(H 16,C 9,H 17) 109.64 -0.000125 0.12 109.76 + 49. A(H 15,C 9,H 17) 107.91 0.000013 -0.03 107.88 + 50. A(N 2,C 9,H 17) 110.83 0.000106 -0.08 110.75 + 51. A(H 15,C 9,H 16) 110.83 0.000042 -0.01 110.82 + 52. A(N 2,C 9,H 16) 107.85 0.000056 -0.02 107.84 + 53. A(N 2,C 9,H 15) 109.79 -0.000090 0.01 109.80 + 54. A(N 0,C 13,H 18) 110.50 0.000098 -0.10 110.40 + 55. A(N 0,C 13,H 12) 107.10 -0.000092 0.07 107.17 + 56. A(H 18,C 13,H 19) 107.69 -0.000076 0.04 107.73 + 57. A(H 12,C 13,H 19) 110.82 0.000044 -0.07 110.75 + 58. A(N 0,C 13,H 19) 110.29 0.000040 -0.04 110.25 + 59. A(H 12,C 13,H 18) 110.46 -0.000010 0.09 110.56 + 60. D(O 10,C 1,N 0,C 3) -179.72 0.000004 -0.02 -179.74 + 61. D(N 2,C 1,N 0,C 3) 0.36 0.000018 -0.07 0.29 + 62. D(O 10,C 1,N 0,C 13) -0.00 0.000003 -0.04 -0.05 + 63. D(N 2,C 1,N 0,C 13) -179.92 0.000016 -0.10 -180.02 + 64. D(C 9,N 2,C 1,N 0) -179.53 0.000005 0.04 -179.49 + 65. D(C 9,N 2,C 1,O 10) 0.55 0.000019 -0.02 0.54 + 66. D(C 5,N 2,C 1,O 10) 179.63 0.000020 -0.09 179.54 + 67. D(C 5,N 2,C 1,N 0) -0.45 0.000005 -0.03 -0.49 + 68. D(O 11,C 3,N 0,C 13) 0.28 0.000063 -0.14 0.14 + 69. D(O 11,C 3,N 0,C 1) 179.99 0.000061 -0.15 179.83 + 70. D(C 4,C 3,N 0,C 1) -0.11 -0.000033 0.07 -0.04 + 71. D(C 4,C 3,N 0,C 13) -179.82 -0.000030 0.09 -179.73 + 72. D(N 6,C 4,C 3,N 0) -179.59 0.000052 -0.28 -179.88 + 73. D(C 5,C 4,C 3,O 11) 179.84 -0.000071 0.26 180.11 + 74. D(C 5,C 4,C 3,N 0) -0.05 0.000026 0.03 -0.03 + 75. D(N 6,C 4,C 3,O 11) 0.30 -0.000045 -0.05 0.26 + 76. D(N 8,C 5,C 4,N 6) -0.07 -0.000026 0.09 0.02 + 77. D(N 2,C 5,C 4,N 6) 179.59 -0.000028 0.12 179.71 + 78. D(N 2,C 5,C 4,C 3) -0.05 -0.000007 -0.12 -0.18 + 79. D(N 8,C 5,N 2,C 9) -1.04 -0.000011 0.08 -0.96 + 80. D(N 8,C 5,N 2,C 1) 179.92 -0.000012 0.16 180.08 + 81. D(N 8,C 5,C 4,C 3) -179.71 -0.000006 -0.16 -179.86 + 82. D(C 4,C 5,N 2,C 9) 179.37 -0.000009 0.04 179.41 + 83. D(C 4,C 5,N 2,C 1) 0.32 -0.000010 0.13 0.44 + 84. D(H 20,N 6,C 4,C 5) 179.92 0.000003 -0.03 179.89 + 85. D(H 20,N 6,C 4,C 3) -0.48 -0.000019 0.24 -0.24 + 86. D(C 7,N 6,C 4,C 5) 0.04 0.000005 -0.12 -0.08 + 87. D(C 7,N 6,C 4,C 3) 179.64 -0.000016 0.15 179.79 + 88. D(H 14,C 7,N 6,C 4) 179.94 -0.000005 0.07 180.01 + 89. D(N 8,C 7,N 6,H 20) -179.87 0.000020 0.03 -179.84 + 90. D(N 8,C 7,N 6,C 4) 0.00 0.000017 0.13 0.13 + 91. D(H 14,C 7,N 6,H 20) 0.06 -0.000002 -0.02 0.04 + 92. D(C 5,N 8,C 7,H 14) -179.97 -0.000009 -0.00 -179.98 + 93. D(C 5,N 8,C 7,N 6) -0.04 -0.000033 -0.07 -0.11 + 94. D(C 7,N 8,C 5,C 4) 0.07 0.000036 -0.02 0.05 + 95. D(C 7,N 8,C 5,N 2) -179.56 0.000038 -0.05 -179.61 + 96. D(H 17,C 9,N 2,C 1) 69.38 0.000113 -1.04 68.34 + 97. D(H 16,C 9,N 2,C 5) 10.35 0.000056 -0.87 9.48 + 98. D(H 16,C 9,N 2,C 1) -170.59 0.000058 -0.95 -171.54 + 99. D(H 15,C 9,N 2,C 5) 131.21 0.000087 -0.88 130.33 + 100. D(H 15,C 9,N 2,C 1) -49.73 0.000089 -0.96 -50.69 + 101. D(H 19,C 13,N 0,C 1) -57.38 0.000053 -0.76 -58.14 + 102. D(H 18,C 13,N 0,C 3) -118.68 0.000044 -0.81 -119.49 + 103. D(H 18,C 13,N 0,C 1) 61.57 0.000046 -0.79 60.78 + 104. D(H 12,C 13,N 0,C 3) 1.69 0.000032 -0.72 0.97 + 105. D(H 12,C 13,N 0,C 1) -178.06 0.000033 -0.70 -178.75 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.350 %) +Internal coordinates : 0.000 s ( 1.828 %) +B/P matrices and projection : 0.001 s (32.424 %) +Hessian update/contruction : 0.000 s (11.811 %) +Making the step : 0.001 s (29.499 %) +Converting the step to Cartesian: 0.000 s ( 2.981 %) +Storing new data : 0.000 s ( 1.125 %) +Checking convergence : 0.000 s ( 1.406 %) +Final printing : 0.001 s (17.548 %) +Total time : 0.004 s + +Time for energy+gradient : 25.856 s +Time for complete geometry iter : 25.887 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535053 0.659818 -0.101050 + C 1.702702 -0.744039 -0.142810 + N 0.539253 -1.523396 -0.082604 + C 0.309998 1.382713 0.001872 + C -0.804801 0.475032 0.061394 + C -0.689834 -0.913066 0.022399 + N -2.162358 0.710628 0.160941 + C -2.773163 -0.510032 0.174122 + N -1.908073 -1.521992 0.092909 + C 0.675606 -2.973583 -0.111803 + O 2.812732 -1.256175 -0.228174 + O 0.256899 2.611596 0.034775 + H 2.494139 2.498559 -0.101288 + C 2.772048 1.432182 -0.165998 + H -3.862888 -0.617855 0.246859 + H 1.316672 -3.272752 -0.962518 + H -0.335372 -3.406400 -0.210924 + H 1.151729 -3.342276 0.819418 + H 3.306383 1.226324 -1.114077 + H 3.443962 1.150507 0.667848 + H -2.590940 1.636028 0.213063 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900830 1.246875 -0.190958 + 1 C 6.0000 0 12.011 3.217640 -1.406029 -0.269872 + 2 N 7.0000 0 14.007 1.019041 -2.878802 -0.156098 + 3 C 6.0000 0 12.011 0.585812 2.612948 0.003537 + 4 C 6.0000 0 12.011 -1.520853 0.897681 0.116019 + 5 C 6.0000 0 12.011 -1.303598 -1.725445 0.042328 + 6 N 7.0000 0 14.007 -4.086265 1.342892 0.304134 + 7 C 6.0000 0 12.011 -5.240518 -0.963821 0.329042 + 8 N 7.0000 0 14.007 -3.605735 -2.876148 0.175572 + 9 C 6.0000 0 12.011 1.276711 -5.619257 -0.211277 + 10 O 8.0000 0 15.999 5.315293 -2.373828 -0.431186 + 11 O 8.0000 0 15.999 0.485468 4.935201 0.065715 + 12 H 1.0000 0 1.008 4.713240 4.721593 -0.191407 + 13 C 6.0000 0 12.011 5.238411 2.706431 -0.313690 + 14 H 1.0000 0 1.008 -7.299801 -1.167577 0.466496 + 15 H 1.0000 0 1.008 2.488150 -6.184606 -1.818896 + 16 H 1.0000 0 1.008 -0.633762 -6.437163 -0.398589 + 17 H 1.0000 0 1.008 2.176452 -6.315987 1.548476 + 18 H 1.0000 0 1.008 6.248158 2.317416 -2.105301 + 19 H 1.0000 0 1.008 6.508146 2.174144 1.262051 + 20 H 1.0000 0 1.008 -4.896167 3.091646 0.402630 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414447938728 0.00000000 0.00000000 + N 2 1 0 1.401654738162 116.88572542 0.00000000 + C 1 2 3 1.426159158679 127.37503439 0.29483363 + C 4 1 2 1.438819919417 110.41174174 359.96039026 + C 3 2 1 1.376293710066 119.86606265 359.51556435 + N 5 4 1 1.381440359165 131.05624927 180.11943383 + C 7 5 4 1.365015125085 106.73363511 179.78868758 + N 8 7 5 1.333806034288 112.80859841 0.12803361 + C 3 2 1 1.456875133512 118.35454231 180.51244167 + O 2 1 3 1.225454175483 121.61475215 179.97151424 + O 4 1 2 1.230469812967 123.04017435 179.83136940 + H 1 2 3 2.073840772982 145.60661937 178.86362390 + C 13 1 2 1.103893959520 42.26274293 2.00200427 + H 8 7 5 1.097459997449 122.19582803 180.00583728 + H 10 3 2 1.106428878748 109.80309864 309.30770972 + H 10 3 2 1.104189173454 107.83548813 188.46009836 + H 10 3 2 1.108963762807 110.75013524 68.34284514 + H 14 13 1 1.107585982663 110.55926323 120.36440038 + H 14 13 1 1.107297909943 110.75403215 239.70473101 + H 7 5 4 1.021158859187 124.79726077 359.76008674 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672919234885 0.00000000 0.00000000 + N 2 1 0 2.648743589440 116.88572542 0.00000000 + C 1 2 3 2.695050233287 127.37503439 0.29483363 + C 4 1 2 2.718975603729 110.41174174 359.96039026 + C 3 2 1 2.600818191862 119.86606265 359.51556435 + N 5 4 1 2.610543949169 131.05624927 180.11943383 + C 7 5 4 2.579504755072 106.73363511 179.78868758 + N 8 7 5 2.520528120577 112.80859841 0.12803361 + C 3 2 1 2.753095013657 118.35454231 180.51244167 + O 2 1 3 2.315772781332 121.61475215 179.97151424 + O 4 1 2 2.325250962565 123.04017435 179.83136940 + H 1 2 3 3.918991106296 145.60661937 178.86362390 + C 13 1 2 2.086057264382 42.26274293 2.00200427 + H 8 7 5 2.073898838112 122.19582803 180.00583728 + H 10 3 2 2.090847567496 109.80309864 309.30770972 + H 10 3 2 2.086615137868 107.83548813 188.46009836 + H 10 3 2 2.095637804149 110.75013524 68.34284514 + H 14 13 1 2.093034177003 110.55926323 120.36440038 + H 14 13 1 2.092489798456 110.75403215 239.70473101 + H 7 5 4 1.929710583090 124.79726077 359.76008674 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4619 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11811 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 540 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.752544858790 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.295e-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 ... 103809 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8876372229242406 0.00e+00 3.18e-05 1.25e-03 4.68e-03 0.700 1.9 + 2 -639.8876659690172346 -2.87e-05 3.03e-05 1.15e-03 3.62e-03 0.700 2.5 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -639.8876880194650312 -2.21e-05 7.94e-05 2.90e-03 2.63e-03 2.7 + *** Restarting incremental Fock matrix formation *** + 4 -639.8877400827648216 -5.21e-05 1.02e-05 2.37e-04 4.35e-05 4.2 + 5 -639.8877400476469575 3.51e-08 6.09e-06 2.01e-04 1.27e-04 1.7 + 6 -639.8877401853931133 -1.38e-07 5.06e-06 1.14e-04 2.68e-05 1.3 + 7 -639.8877401623137757 2.31e-08 2.88e-06 8.95e-05 4.12e-05 1.3 + 8 -639.8877402093494311 -4.70e-08 2.80e-06 5.32e-05 1.58e-05 1.3 + 9 -639.8877402109858394 -1.64e-09 1.30e-06 4.46e-05 1.62e-05 1.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88774021380755 Eh -17412.23063 eV + +Components: +Nuclear Repulsion : 811.75254485878963 Eh 22088.90972 eV +Electronic Energy : -1451.64028507259718 Eh -39501.14036 eV +One Electron Energy: -2481.63359852017629 Eh -67528.68331 eV +Two Electron Energy: 1029.99331344757911 Eh 28027.54295 eV + +Virial components: +Potential Energy : -1273.72220807933036 Eh -34659.74335 eV +Kinetic Energy : 633.83446786552270 Eh 17247.51272 eV +Virial Ratio : 2.00955024167220 + +DFT components: +N(Alpha) : 47.000028967591 electrons +N(Beta) : 47.000028967591 electrons +N(Total) : 94.000057935183 electrons +E(X) : -81.786269717417 Eh +E(C) : -3.210777702587 Eh +E(XC) : -84.997047420003 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.6364e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4590e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3019e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6286e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6230e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1732e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 20 sec +Finished LeanSCF after 20.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025556759 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913296973022 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.6 sec) +XC gradient ... done ( 9.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327505 0.000247950 -0.000018327 + 2 C : 0.000352244 -0.000144491 -0.000028779 + 3 N : 0.000138639 -0.000412610 -0.000020951 + 4 C : 0.000027634 0.000448276 0.000007890 + 5 C : -0.000411547 0.000112362 0.000031066 + 6 C : -0.000607159 -0.000004739 0.000041239 + 7 N : -0.000364346 0.000001022 0.000025787 + 8 C : -0.000117351 -0.000018949 0.000008366 + 9 N : -0.000439054 -0.000190846 0.000024289 + 10 C : 0.000108742 -0.000547307 -0.000018088 + 11 O : 0.000430122 -0.000195649 -0.000036369 + 12 O : 0.000008418 0.000507596 0.000011121 + 13 H : 0.000059222 0.000073308 -0.000001996 + 14 C : 0.000421098 0.000278403 -0.000022526 + 15 H : -0.000087419 -0.000013134 0.000005799 + 16 H : 0.000030229 -0.000107964 -0.000026488 + 17 H : 0.000012550 -0.000126644 -0.000008636 + 18 H : 0.000031029 -0.000119676 0.000028118 + 19 H : 0.000099112 0.000048565 -0.000034816 + 20 H : 0.000102837 0.000045683 0.000021881 + 21 H : -0.000122506 0.000118844 0.000011422 + +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 ... 0.0016747838 +RMS gradient ... 0.0002110029 +MAX gradient ... 0.0006071587 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000293899 0.000072117 0.000040859 + 2 C : 0.000179408 -0.000087338 -0.000112227 + 3 N : 0.000156192 -0.000054886 -0.000067616 + 4 C : -0.000202512 0.000198022 -0.000242940 + 5 C : -0.000204099 0.000030101 -0.000037867 + 6 C : -0.000092330 0.000046989 0.000136972 + 7 N : 0.000171478 -0.000101648 0.000174676 + 8 C : -0.000072849 -0.000088149 -0.000256876 + 9 N : 0.000192609 0.000048173 0.000154192 + 10 C : -0.000266481 -0.000185300 -0.000047380 + 11 O : -0.000214937 0.000063262 0.000024134 + 12 O : 0.000074129 -0.000227559 0.000062607 + 13 H : 0.000039327 0.000013854 0.000020726 + 14 C : -0.000037893 0.000157589 -0.000032510 + 15 H : -0.000003869 0.000070858 -0.000009616 + 16 H : 0.000116777 0.000136894 0.000060250 + 17 H : 0.000018643 -0.000004431 -0.000004062 + 18 H : -0.000028571 -0.000003195 0.000059580 + 19 H : -0.000085295 -0.000037407 -0.000016760 + 20 H : -0.000033423 -0.000084824 0.000046881 + 21 H : -0.000000202 0.000036879 0.000046978 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001238159 0.0000844733 -0.0000687037 + +Norm of the Cartesian gradient ... 0.0009596218 +RMS gradient ... 0.0001209010 +MAX gradient ... 0.0002938992 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.808 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.453 sec ( 3.5%) +RI-J Coulomb gradient .... 2.574 sec ( 20.1%) +XC gradient .... 9.746 sec ( 76.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913296973 Eh +Current gradient norm .... 0.000959622 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 .... 0.995315407 +Lowest eigenvalues of augmented Hessian: + -0.000015113 0.001011288 0.002095680 0.006488762 0.017174320 +Length of the computed step .... 0.097136175 +The final length of the internal step .... 0.097136175 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0094795200 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0183521018 RMS(Int)= 1.0613187014 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007628 +Previously predicted energy change .... -0.000006501 +Actually observed energy change .... -0.000008836 +Ratio of predicted to observed change .... 1.359037278 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000088355 0.0000050000 NO + RMS gradient 0.0000673675 0.0001000000 YES + MAX gradient 0.0002287756 0.0003000000 YES + RMS step 0.0094795200 0.0020000000 NO + MAX step 0.0443787449 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.22 + Max(Dihed) 2.54 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4144 0.000101 -0.0002 1.4142 + 2. B(N 2,C 1) 1.4017 0.000042 -0.0001 1.4015 + 3. B(C 3,N 0) 1.4262 0.000113 0.0004 1.4266 + 4. B(C 4,C 3) 1.4388 0.000013 -0.0001 1.4388 + 5. B(C 5,C 4) 1.3934 -0.000036 0.0001 1.3935 + 6. B(C 5,N 2) 1.3763 0.000012 -0.0001 1.3762 + 7. B(N 6,C 4) 1.3814 -0.000154 -0.0002 1.3812 + 8. B(C 7,N 6) 1.3650 -0.000001 0.0002 1.3652 + 9. B(N 8,C 7) 1.3338 0.000009 -0.0001 1.3337 + 10. B(N 8,C 5) 1.3638 -0.000127 -0.0002 1.3636 + 11. B(C 9,N 2) 1.4569 0.000039 0.0001 1.4570 + 12. B(O 10,C 1) 1.2255 -0.000223 0.0000 1.2255 + 13. B(O 11,C 3) 1.2305 -0.000229 -0.0001 1.2304 + 14. B(C 13,H 12) 1.1039 0.000005 -0.0000 1.1038 + 15. B(C 13,N 0) 1.4598 -0.000074 -0.0001 1.4597 + 16. B(H 14,C 7) 1.0975 -0.000004 -0.0000 1.0974 + 17. B(H 15,C 9) 1.1064 -0.000014 0.0004 1.1068 + 18. B(H 16,C 9) 1.1042 -0.000015 -0.0001 1.1041 + 19. B(H 17,C 9) 1.1090 0.000037 -0.0003 1.1087 + 20. B(H 18,C 13) 1.1076 -0.000022 0.0000 1.1076 + 21. B(H 19,C 13) 1.1073 0.000038 0.0000 1.1073 + 22. B(H 20,N 6) 1.0212 0.000035 0.0001 1.0213 + 23. A(C 1,N 0,C 13) 115.05 0.000049 -0.00 115.04 + 24. A(C 1,N 0,C 3) 127.38 -0.000075 -0.02 127.35 + 25. A(C 3,N 0,C 13) 117.58 0.000027 0.03 117.60 + 26. A(N 2,C 1,O 10) 121.50 -0.000043 -0.05 121.45 + 27. A(N 0,C 1,N 2) 116.89 0.000011 0.02 116.90 + 28. A(N 0,C 1,O 10) 121.61 0.000031 0.04 121.65 + 29. A(C 1,N 2,C 9) 118.35 0.000112 -0.03 118.32 + 30. A(C 5,N 2,C 9) 121.77 -0.000096 0.07 121.84 + 31. A(C 1,N 2,C 5) 119.87 -0.000016 -0.00 119.86 + 32. A(N 0,C 3,C 4) 110.41 0.000050 0.02 110.43 + 33. A(C 4,C 3,O 11) 126.55 0.000043 0.03 126.58 + 34. A(N 0,C 3,O 11) 123.04 -0.000093 -0.05 122.99 + 35. A(C 3,C 4,N 6) 131.06 0.000031 0.03 131.09 + 36. A(C 3,C 4,C 5) 124.29 -0.000035 -0.03 124.26 + 37. A(C 5,C 4,N 6) 104.65 0.000004 -0.00 104.65 + 38. A(N 2,C 5,C 4) 121.17 0.000065 0.02 121.19 + 39. A(C 4,C 5,N 8) 111.69 0.000021 -0.01 111.69 + 40. A(N 2,C 5,N 8) 127.13 -0.000086 -0.02 127.12 + 41. A(C 4,N 6,H 20) 124.80 -0.000024 0.02 124.82 + 42. A(C 4,N 6,C 7) 106.73 0.000024 0.01 106.74 + 43. A(C 7,N 6,H 20) 128.47 -0.000000 -0.03 128.44 + 44. A(N 6,C 7,N 8) 112.81 -0.000049 -0.02 112.79 + 45. A(N 8,C 7,H 14) 125.00 0.000097 0.14 125.13 + 46. A(N 6,C 7,H 14) 122.20 -0.000047 -0.12 122.08 + 47. A(C 5,N 8,C 7) 104.11 0.000000 0.02 104.13 + 48. A(H 16,C 9,H 17) 109.76 -0.000019 0.22 109.99 + 49. A(H 15,C 9,H 17) 107.88 0.000053 -0.06 107.82 + 50. A(N 2,C 9,H 17) 110.75 -0.000013 -0.14 110.61 + 51. A(H 15,C 9,H 16) 110.82 0.000105 -0.07 110.76 + 52. A(N 2,C 9,H 16) 107.84 0.000068 -0.06 107.78 + 53. A(N 2,C 9,H 15) 109.80 -0.000195 0.10 109.91 + 54. A(N 0,C 13,H 18) 110.40 -0.000131 -0.04 110.36 + 55. A(N 0,C 13,H 12) 107.17 0.000117 0.02 107.19 + 56. A(H 18,C 13,H 19) 107.73 0.000081 0.02 107.75 + 57. A(H 12,C 13,H 19) 110.75 0.000039 0.02 110.77 + 58. A(N 0,C 13,H 19) 110.25 -0.000139 -0.07 110.18 + 59. A(H 12,C 13,H 18) 110.56 0.000028 0.04 110.59 + 60. D(O 10,C 1,N 0,C 3) -179.73 -0.000008 -0.07 -179.80 + 61. D(N 2,C 1,N 0,C 3) 0.29 -0.000030 -0.13 0.16 + 62. D(O 10,C 1,N 0,C 13) -0.04 -0.000004 -0.04 -0.08 + 63. D(N 2,C 1,N 0,C 13) 179.99 -0.000026 -0.10 179.89 + 64. D(C 9,N 2,C 1,N 0) -179.49 0.000015 0.03 -179.46 + 65. D(C 9,N 2,C 1,O 10) 0.54 -0.000007 -0.03 0.51 + 66. D(C 5,N 2,C 1,O 10) 179.54 -0.000022 -0.01 179.54 + 67. D(C 5,N 2,C 1,N 0) -0.48 -0.000000 0.05 -0.43 + 68. D(O 11,C 3,N 0,C 13) 0.15 -0.000037 -0.11 0.04 + 69. D(O 11,C 3,N 0,C 1) 179.83 -0.000033 -0.08 179.75 + 70. D(C 4,C 3,N 0,C 1) -0.04 0.000042 0.06 0.02 + 71. D(C 4,C 3,N 0,C 13) -179.73 0.000038 0.03 -179.69 + 72. D(N 6,C 4,C 3,N 0) -179.88 -0.000055 -0.30 -180.18 + 73. D(C 5,C 4,C 3,O 11) -179.89 0.000050 0.24 -179.65 + 74. D(C 5,C 4,C 3,N 0) -0.03 -0.000029 0.09 0.07 + 75. D(N 6,C 4,C 3,O 11) 0.25 0.000023 -0.15 0.11 + 76. D(N 8,C 5,C 4,N 6) 0.02 0.000031 0.07 0.09 + 77. D(N 2,C 5,C 4,N 6) 179.71 0.000026 0.13 179.84 + 78. D(N 2,C 5,C 4,C 3) -0.18 0.000005 -0.17 -0.35 + 79. D(N 8,C 5,N 2,C 9) -0.95 -0.000007 0.17 -0.78 + 80. D(N 8,C 5,N 2,C 1) -179.92 0.000006 0.16 -179.76 + 81. D(N 8,C 5,C 4,C 3) -179.86 0.000010 -0.23 -180.10 + 82. D(C 4,C 5,N 2,C 9) 179.41 -0.000002 0.09 179.51 + 83. D(C 4,C 5,N 2,C 1) 0.44 0.000011 0.08 0.53 + 84. D(H 20,N 6,C 4,C 5) 179.89 -0.000029 -0.01 179.88 + 85. D(H 20,N 6,C 4,C 3) -0.24 -0.000007 0.32 0.08 + 86. D(C 7,N 6,C 4,C 5) -0.09 -0.000087 -0.07 -0.15 + 87. D(C 7,N 6,C 4,C 3) 179.79 -0.000065 0.26 180.05 + 88. D(H 14,C 7,N 6,C 4) -179.99 0.000036 0.05 -179.94 + 89. D(N 8,C 7,N 6,H 20) -179.84 0.000060 -0.02 -179.86 + 90. D(N 8,C 7,N 6,C 4) 0.13 0.000121 0.04 0.17 + 91. D(H 14,C 7,N 6,H 20) 0.04 -0.000024 -0.01 0.03 + 92. D(C 5,N 8,C 7,H 14) -179.98 -0.000011 -0.02 -180.00 + 93. D(C 5,N 8,C 7,N 6) -0.11 -0.000099 -0.00 -0.11 + 94. D(C 7,N 8,C 5,C 4) 0.05 0.000040 -0.04 0.01 + 95. D(C 7,N 8,C 5,N 2) -179.61 0.000044 -0.11 -179.72 + 96. D(H 17,C 9,N 2,C 1) 68.34 0.000040 -2.54 65.80 + 97. D(H 16,C 9,N 2,C 5) 9.48 0.000066 -2.40 7.07 + 98. D(H 16,C 9,N 2,C 1) -171.54 0.000052 -2.39 -173.93 + 99. D(H 15,C 9,N 2,C 5) 130.32 0.000121 -2.46 127.86 + 100. D(H 15,C 9,N 2,C 1) -50.69 0.000107 -2.45 -53.14 + 101. D(H 19,C 13,N 0,C 1) -58.14 0.000068 0.22 -57.92 + 102. D(H 18,C 13,N 0,C 3) -119.49 0.000002 0.21 -119.29 + 103. D(H 18,C 13,N 0,C 1) 60.78 -0.000002 0.18 60.96 + 104. D(H 12,C 13,N 0,C 3) 0.97 0.000032 0.24 1.21 + 105. D(H 12,C 13,N 0,C 1) -178.75 0.000029 0.21 -178.54 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.163 %) +Internal coordinates : 0.000 s ( 0.187 %) +B/P matrices and projection : 0.001 s ( 6.640 %) +Hessian update/contruction : 0.017 s (82.239 %) +Making the step : 0.001 s ( 5.510 %) +Converting the step to Cartesian: 0.000 s ( 0.732 %) +Storing new data : 0.000 s ( 0.282 %) +Checking convergence : 0.000 s ( 0.297 %) +Final printing : 0.001 s ( 3.945 %) +Total time : 0.021 s + +Time for energy+gradient : 34.653 s +Time for complete geometry iter : 34.743 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534987 0.659808 -0.100074 + C 1.702248 -0.743871 -0.141662 + N 0.538880 -1.523215 -0.082880 + C 0.309252 1.382868 -0.001174 + C -0.805860 0.475492 0.055604 + C -0.690265 -0.912718 0.019564 + N -2.163169 0.710600 0.156313 + C -2.773722 -0.510405 0.171504 + N -1.908114 -1.521824 0.091436 + C 0.676485 -2.973395 -0.111201 + O 2.812006 -1.257037 -0.224543 + O 0.257203 2.611657 0.033312 + H 2.495551 2.497986 -0.093130 + C 2.772411 1.431591 -0.161172 + H -3.863606 -0.616209 0.244670 + H 1.282756 -3.277397 -0.985860 + H -0.337255 -3.407123 -0.168014 + H 1.192576 -3.334357 0.801238 + H 3.307365 1.227676 -1.109371 + H 3.442512 1.145838 0.672777 + H -2.592493 1.635853 0.207016 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900705 1.246856 -0.189112 + 1 C 6.0000 0 12.011 3.216783 -1.405713 -0.267703 + 2 N 7.0000 0 14.007 1.018336 -2.878458 -0.156621 + 3 C 6.0000 0 12.011 0.584401 2.613242 -0.002219 + 4 C 6.0000 0 12.011 -1.522854 0.898550 0.105076 + 5 C 6.0000 0 12.011 -1.304412 -1.724787 0.036970 + 6 N 7.0000 0 14.007 -4.087796 1.342840 0.295390 + 7 C 6.0000 0 12.011 -5.241575 -0.964525 0.324095 + 8 N 7.0000 0 14.007 -3.605813 -2.875830 0.172788 + 9 C 6.0000 0 12.011 1.278371 -5.618902 -0.210139 + 10 O 8.0000 0 15.999 5.313922 -2.375455 -0.424324 + 11 O 8.0000 0 15.999 0.486043 4.935317 0.062951 + 12 H 1.0000 0 1.008 4.715909 4.720510 -0.175991 + 13 C 6.0000 0 12.011 5.239097 2.705315 -0.304571 + 14 H 1.0000 0 1.008 -7.301158 -1.164466 0.462360 + 15 H 1.0000 0 1.008 2.424057 -6.193383 -1.863005 + 16 H 1.0000 0 1.008 -0.637319 -6.438530 -0.317501 + 17 H 1.0000 0 1.008 2.253642 -6.301022 1.514121 + 18 H 1.0000 0 1.008 6.250015 2.319972 -2.096408 + 19 H 1.0000 0 1.008 6.505405 2.165319 1.271365 + 20 H 1.0000 0 1.008 -4.899101 3.091314 0.391203 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414220628199 0.00000000 0.00000000 + N 2 1 0 1.401519284297 116.90536022 0.00000000 + C 1 2 3 1.426542738006 127.35451060 0.16165056 + C 4 1 2 1.438759100441 110.42777349 0.00000000 + C 3 2 1 1.376226351366 119.85533692 359.56948019 + N 5 4 1 1.381197151987 131.08450120 179.82494923 + C 7 5 4 1.365232074724 106.74151639 180.05181984 + N 8 7 5 1.333663031021 112.78836549 0.17240721 + C 3 2 1 1.456969526285 118.31163097 180.55043908 + O 2 1 3 1.225467788851 121.64951980 180.03644818 + O 4 1 2 1.230374429923 122.99053179 179.75101425 + H 1 2 3 2.074037863107 145.58813247 178.56804973 + C 13 1 2 1.103847632659 42.24683772 2.34594789 + H 8 7 5 1.097449608871 122.07974750 180.06235612 + H 10 3 2 1.106801958177 109.90628770 306.86231175 + H 10 3 2 1.104090652410 107.77563338 186.07269011 + H 10 3 2 1.108687571955 110.61127193 65.79974246 + H 14 13 1 1.107627895066 110.59487500 120.35428143 + H 14 13 1 1.107322194806 110.77262267 239.75683001 + H 7 5 4 1.021265103535 124.81658894 0.08343515 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672489680238 0.00000000 0.00000000 + N 2 1 0 2.648487618731 116.90536022 0.00000000 + C 1 2 3 2.695775093165 127.35451060 0.16165056 + C 4 1 2 2.718860672520 110.42777349 0.00000000 + C 3 2 1 2.600690902367 119.85533692 359.56948019 + N 5 4 1 2.610084354208 131.08450120 179.82494923 + C 7 5 4 2.579914730474 106.74151639 180.05181984 + N 8 7 5 2.520257883564 112.78836549 0.17240721 + C 3 2 1 2.753273390148 118.31163097 180.55043908 + O 2 1 3 2.315798506870 121.64951980 180.03644818 + O 4 1 2 2.325070714733 122.99053179 179.75101425 + H 1 2 3 3.919363552655 145.58813247 178.56804973 + C 13 1 2 2.085969719302 42.24683772 2.34594789 + H 8 7 5 2.073879206545 122.07974750 180.06235612 + H 10 3 2 2.091552585442 109.90628770 306.86231175 + H 10 3 2 2.086428960077 107.77563338 186.07269011 + H 10 3 2 2.095115879078 110.61127193 65.79974246 + H 14 13 1 2.093113379965 110.59487500 120.35428143 + H 14 13 1 2.092535690195 110.77262267 239.75683001 + H 7 5 4 1.929911355812 124.81658894 0.08343515 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4619 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11810 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 540 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.776709387200 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.288e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103815 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4944 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8873965796832408 0.00e+00 5.43e-05 3.22e-03 1.20e-02 0.700 2.0 + 2 -639.8874950779335222 -9.85e-05 5.20e-05 2.96e-03 9.28e-03 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -639.8875706888567265 -7.56e-05 4.12e-05 2.24e-03 6.74e-03 0.700 1.5 + 4 -639.8876242802012939 -5.36e-05 1.02e-04 5.39e-03 4.79e-03 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8877496564799685 -1.25e-04 4.00e-06 1.18e-04 7.41e-05 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -639.8877497035747410 -4.71e-08 5.27e-06 1.75e-04 1.94e-05 2.0 + 7 -639.8877496161102272 8.75e-08 3.57e-06 1.31e-04 6.22e-05 1.3 + 8 -639.8877497215970607 -1.05e-07 1.35e-06 3.70e-05 6.03e-06 1.2 + 9 -639.8877497173419897 4.26e-09 8.87e-07 2.97e-05 1.31e-05 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88774972580370 Eh -17412.23089 eV + +Components: +Nuclear Repulsion : 811.77670938720041 Eh 22089.56727 eV +Electronic Energy : -1451.66445911300411 Eh -39501.79817 eV +One Electron Energy: -2481.68261626886624 Eh -67530.01715 eV +Two Electron Energy: 1030.01815715586213 Eh 28028.21898 eV + +Virial components: +Potential Energy : -1273.72323713760261 Eh -34659.77135 eV +Kinetic Energy : 633.83548741179879 Eh 17247.54046 eV +Virial Ratio : 2.00954863278280 + +DFT components: +N(Alpha) : 47.000034162364 electrons +N(Beta) : 47.000034162364 electrons +N(Total) : 94.000068324728 electrons +E(X) : -81.786517321250 Eh +E(C) : -3.210796669822 Eh +E(XC) : -84.997313991072 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2551e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9705e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.8662e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.4107e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3072e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6530e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025557754 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913307480105 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 8.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327591 0.000248115 -0.000018011 + 2 C : 0.000352022 -0.000144514 -0.000028199 + 3 N : 0.000138598 -0.000412693 -0.000020804 + 4 C : 0.000027479 0.000448316 0.000007142 + 5 C : -0.000411581 0.000112442 0.000029923 + 6 C : -0.000607644 -0.000004378 0.000040724 + 7 N : -0.000364245 0.000000817 0.000025081 + 8 C : -0.000117368 -0.000018934 0.000007871 + 9 N : -0.000438889 -0.000191070 0.000024579 + 10 C : 0.000109135 -0.000547236 -0.000017694 + 11 O : 0.000429874 -0.000195796 -0.000034925 + 12 O : 0.000008517 0.000507645 0.000010970 + 13 H : 0.000059279 0.000073283 -0.000001739 + 14 C : 0.000421329 0.000278233 -0.000021388 + 15 H : -0.000087431 -0.000013109 0.000005832 + 16 H : 0.000029831 -0.000109251 -0.000027762 + 17 H : 0.000012615 -0.000126625 -0.000007135 + 18 H : 0.000031440 -0.000118209 0.000026922 + 19 H : 0.000099214 0.000048640 -0.000034603 + 20 H : 0.000102796 0.000045579 0.000022052 + 21 H : -0.000122563 0.000118743 0.000011162 + +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 ... 0.0016748147 +RMS gradient ... 0.0002110068 +MAX gradient ... 0.0006076436 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000628237 0.000081470 0.000116350 + 2 C : 0.000158588 0.000052640 -0.000108086 + 3 N : 0.000186532 -0.000174114 -0.000154872 + 4 C : -0.000538488 0.000219787 -0.000474768 + 5 C : -0.000460221 0.000136123 -0.000130173 + 6 C : -0.000077204 0.000080358 0.000236615 + 7 N : 0.000417235 -0.000146806 0.000257223 + 8 C : -0.000150519 -0.000533794 -0.000279461 + 9 N : 0.000413153 0.000236485 0.000143783 + 10 C : -0.000451039 -0.000424067 0.000000969 + 11 O : -0.000298903 0.000026835 0.000050128 + 12 O : 0.000195581 -0.000345161 0.000174451 + 13 H : 0.000053718 -0.000000640 0.000059753 + 14 C : -0.000040889 0.000285345 -0.000083758 + 15 H : -0.000018294 0.000298517 -0.000010104 + 16 H : 0.000182832 0.000191040 0.000053206 + 17 H : 0.000014116 0.000093516 -0.000006869 + 18 H : 0.000084685 0.000077068 0.000049674 + 19 H : -0.000144505 -0.000118853 -0.000048933 + 20 H : -0.000088562 -0.000149276 0.000104934 + 21 H : -0.000066053 0.000113528 0.000049937 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001291989 0.0000957235 -0.0000968704 + +Norm of the Cartesian gradient ... 0.0018338745 +RMS gradient ... 0.0002310465 +MAX gradient ... 0.0006282369 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.535 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.357 sec ( 3.4%) +RI-J Coulomb gradient .... 2.068 sec ( 19.6%) +XC gradient .... 8.080 sec ( 76.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913307480 Eh +Current gradient norm .... 0.001833874 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 .... 0.994321565 +Lowest eigenvalues of augmented Hessian: + -0.000014728 0.000756648 0.001553710 0.006500579 0.017163016 +Length of the computed step .... 0.107024955 +The final length of the internal step .... 0.107024955 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0104445661 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0201413934 RMS(Int)= 0.6132314246 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007448 +Previously predicted energy change .... -0.000007628 +Actually observed energy change .... -0.000010507 +Ratio of predicted to observed change .... 1.377507525 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000105071 0.0000050000 NO + RMS gradient 0.0001236595 0.0001000000 NO + MAX gradient 0.0003671686 0.0003000000 NO + RMS step 0.0104445661 0.0020000000 NO + MAX step 0.0496782112 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.19 + Max(Dihed) 2.85 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4142 0.000037 -0.0002 1.4140 + 2. B(N 2,C 1) 1.4015 -0.000008 -0.0001 1.4014 + 3. B(C 3,N 0) 1.4265 0.000269 0.0000 1.4266 + 4. B(C 4,C 3) 1.4388 -0.000024 -0.0000 1.4387 + 5. B(C 5,C 4) 1.3935 -0.000032 0.0001 1.3936 + 6. B(C 5,N 2) 1.3762 -0.000006 -0.0001 1.3761 + 7. B(N 6,C 4) 1.3812 -0.000328 0.0000 1.3812 + 8. B(C 7,N 6) 1.3652 0.000075 0.0001 1.3654 + 9. B(N 8,C 7) 1.3337 -0.000039 -0.0001 1.3335 + 10. B(N 8,C 5) 1.3636 -0.000272 0.0000 1.3636 + 11. B(C 9,N 2) 1.4570 0.000044 0.0000 1.4570 + 12. B(O 10,C 1) 1.2255 -0.000285 0.0001 1.2256 + 13. B(O 11,C 3) 1.2304 -0.000348 0.0001 1.2304 + 14. B(C 13,H 12) 1.1038 -0.000009 -0.0000 1.1038 + 15. B(C 13,N 0) 1.4597 -0.000179 0.0001 1.4597 + 16. B(H 14,C 7) 1.0974 -0.000011 0.0000 1.0975 + 17. B(H 15,C 9) 1.1068 0.000008 0.0004 1.1072 + 18. B(H 16,C 9) 1.1041 -0.000050 -0.0000 1.1041 + 19. B(H 17,C 9) 1.1087 0.000054 -0.0004 1.1083 + 20. B(H 18,C 13) 1.1076 -0.000009 -0.0000 1.1076 + 21. B(H 19,C 13) 1.1073 0.000065 -0.0000 1.1073 + 22. B(H 20,N 6) 1.0213 0.000132 -0.0000 1.0213 + 23. A(C 1,N 0,C 13) 115.04 0.000004 0.01 115.06 + 24. A(C 1,N 0,C 3) 127.35 -0.000143 -0.01 127.35 + 25. A(C 3,N 0,C 13) 117.60 0.000139 -0.00 117.60 + 26. A(N 2,C 1,O 10) 121.45 -0.000151 -0.04 121.41 + 27. A(N 0,C 1,N 2) 116.91 0.000069 0.00 116.91 + 28. A(N 0,C 1,O 10) 121.65 0.000082 0.03 121.68 + 29. A(C 1,N 2,C 9) 118.31 0.000122 -0.04 118.28 + 30. A(C 5,N 2,C 9) 121.83 -0.000061 0.08 121.90 + 31. A(C 1,N 2,C 5) 119.86 -0.000062 0.01 119.86 + 32. A(N 0,C 3,C 4) 110.43 0.000099 0.01 110.43 + 33. A(C 4,C 3,O 11) 126.58 0.000144 0.02 126.60 + 34. A(N 0,C 3,O 11) 122.99 -0.000244 -0.02 122.97 + 35. A(C 3,C 4,N 6) 131.08 0.000107 0.01 131.10 + 36. A(C 3,C 4,C 5) 124.26 -0.000127 -0.01 124.25 + 37. A(C 5,C 4,N 6) 104.65 0.000020 -0.00 104.65 + 38. A(N 2,C 5,C 4) 121.19 0.000164 0.00 121.19 + 39. A(C 4,C 5,N 8) 111.69 0.000013 -0.00 111.68 + 40. A(N 2,C 5,N 8) 127.12 -0.000177 0.00 127.12 + 41. A(C 4,N 6,H 20) 124.82 -0.000004 0.02 124.84 + 42. A(C 4,N 6,C 7) 106.74 0.000038 0.00 106.74 + 43. A(C 7,N 6,H 20) 128.44 -0.000034 -0.02 128.42 + 44. A(N 6,C 7,N 8) 112.79 -0.000119 -0.00 112.79 + 45. A(N 8,C 7,H 14) 125.13 0.000367 0.08 125.21 + 46. A(N 6,C 7,H 14) 122.08 -0.000249 -0.07 122.01 + 47. A(C 5,N 8,C 7) 104.13 0.000047 0.01 104.14 + 48. A(H 16,C 9,H 17) 109.99 0.000125 0.19 110.18 + 49. A(H 15,C 9,H 17) 107.82 0.000054 -0.05 107.77 + 50. A(N 2,C 9,H 17) 110.61 -0.000110 -0.12 110.49 + 51. A(H 15,C 9,H 16) 110.76 0.000202 -0.13 110.63 + 52. A(N 2,C 9,H 16) 107.78 -0.000002 -0.06 107.71 + 53. A(N 2,C 9,H 15) 109.91 -0.000269 0.16 110.06 + 54. A(N 0,C 13,H 18) 110.36 -0.000264 -0.01 110.35 + 55. A(N 0,C 13,H 12) 107.19 0.000186 -0.00 107.19 + 56. A(H 18,C 13,H 19) 107.75 0.000176 0.01 107.76 + 57. A(H 12,C 13,H 19) 110.77 0.000074 -0.02 110.75 + 58. A(N 0,C 13,H 19) 110.18 -0.000281 -0.00 110.18 + 59. A(H 12,C 13,H 18) 110.59 0.000100 0.02 110.62 + 60. D(O 10,C 1,N 0,C 3) -179.80 -0.000011 -0.04 -179.84 + 61. D(N 2,C 1,N 0,C 3) 0.16 -0.000067 -0.06 0.11 + 62. D(O 10,C 1,N 0,C 13) -0.08 -0.000006 0.01 -0.07 + 63. D(N 2,C 1,N 0,C 13) 179.88 -0.000062 -0.01 179.88 + 64. D(C 9,N 2,C 1,N 0) -179.45 0.000035 -0.07 -179.52 + 65. D(C 9,N 2,C 1,O 10) 0.51 -0.000021 -0.08 0.43 + 66. D(C 5,N 2,C 1,O 10) 179.53 -0.000057 0.08 179.61 + 67. D(C 5,N 2,C 1,N 0) -0.43 -0.000001 0.09 -0.34 + 68. D(O 11,C 3,N 0,C 13) 0.03 -0.000093 -0.04 -0.00 + 69. D(O 11,C 3,N 0,C 1) 179.75 -0.000089 0.02 179.77 + 70. D(C 4,C 3,N 0,C 1) 0.02 0.000090 -0.05 -0.03 + 71. D(C 4,C 3,N 0,C 13) -179.70 0.000085 -0.11 -179.80 + 72. D(N 6,C 4,C 3,N 0) 179.82 -0.000125 -0.13 179.69 + 73. D(C 5,C 4,C 3,O 11) -179.65 0.000134 0.06 -179.59 + 74. D(C 5,C 4,C 3,N 0) 0.06 -0.000053 0.13 0.20 + 75. D(N 6,C 4,C 3,O 11) 0.11 0.000062 -0.21 -0.10 + 76. D(N 8,C 5,C 4,N 6) 0.09 0.000062 0.01 0.10 + 77. D(N 2,C 5,C 4,N 6) 179.84 0.000053 0.11 179.95 + 78. D(N 2,C 5,C 4,C 3) -0.34 -0.000003 -0.10 -0.44 + 79. D(N 8,C 5,N 2,C 9) -0.78 -0.000011 0.25 -0.53 + 80. D(N 8,C 5,N 2,C 1) -179.76 0.000024 0.08 -179.68 + 81. D(N 8,C 5,C 4,C 3) 179.91 0.000006 -0.19 179.71 + 82. D(C 4,C 5,N 2,C 9) 179.51 -0.000001 0.14 179.65 + 83. D(C 4,C 5,N 2,C 1) 0.53 0.000033 -0.03 0.50 + 84. D(H 20,N 6,C 4,C 5) 179.88 -0.000044 0.04 179.92 + 85. D(H 20,N 6,C 4,C 3) 0.08 0.000018 0.27 0.35 + 86. D(C 7,N 6,C 4,C 5) -0.15 -0.000121 0.02 -0.14 + 87. D(C 7,N 6,C 4,C 3) -179.95 -0.000058 0.24 -179.71 + 88. D(H 14,C 7,N 6,C 4) -179.94 0.000054 0.02 -179.91 + 89. D(N 8,C 7,N 6,H 20) -179.86 0.000067 -0.07 -179.93 + 90. D(N 8,C 7,N 6,C 4) 0.17 0.000148 -0.04 0.13 + 91. D(H 14,C 7,N 6,H 20) 0.03 -0.000027 -0.00 0.02 + 92. D(C 5,N 8,C 7,H 14) -180.00 -0.000008 -0.02 -180.02 + 93. D(C 5,N 8,C 7,N 6) -0.11 -0.000106 0.05 -0.07 + 94. D(C 7,N 8,C 5,C 4) 0.01 0.000024 -0.04 -0.03 + 95. D(C 7,N 8,C 5,N 2) -179.72 0.000033 -0.13 -179.86 + 96. D(H 17,C 9,N 2,C 1) 65.80 -0.000060 -2.71 63.09 + 97. D(H 16,C 9,N 2,C 5) 7.07 0.000063 -2.75 4.33 + 98. D(H 16,C 9,N 2,C 1) -173.93 0.000026 -2.58 -176.51 + 99. D(H 15,C 9,N 2,C 5) 127.86 0.000148 -2.85 125.02 + 100. D(H 15,C 9,N 2,C 1) -53.14 0.000112 -2.68 -55.82 + 101. D(H 19,C 13,N 0,C 1) -57.92 0.000095 -0.22 -58.14 + 102. D(H 18,C 13,N 0,C 3) -119.29 -0.000025 -0.16 -119.45 + 103. D(H 18,C 13,N 0,C 1) 60.96 -0.000028 -0.21 60.75 + 104. D(H 12,C 13,N 0,C 3) 1.21 0.000057 -0.15 1.07 + 105. D(H 12,C 13,N 0,C 1) -178.54 0.000054 -0.19 -178.73 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.880 %) +Internal coordinates : 0.000 s ( 1.173 %) +B/P matrices and projection : 0.001 s (32.836 %) +Hessian update/contruction : 0.000 s (10.581 %) +Making the step : 0.001 s (29.211 %) +Converting the step to Cartesian: 0.000 s ( 3.332 %) +Storing new data : 0.000 s ( 1.866 %) +Checking convergence : 0.000 s ( 1.572 %) +Final printing : 0.001 s (18.497 %) +Total time : 0.004 s + +Time for energy+gradient : 27.082 s +Time for complete geometry iter : 27.114 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535011 0.659460 -0.097410 + C 1.701964 -0.744055 -0.138857 + N 0.538550 -1.523260 -0.081559 + C 0.309147 1.382717 -0.001051 + C -0.806393 0.475702 0.051870 + C -0.690732 -0.912632 0.017404 + N -2.163779 0.710841 0.151604 + C -2.774313 -0.510298 0.168141 + N -1.908687 -1.521595 0.089010 + C 0.677383 -2.973307 -0.111378 + O 2.811570 -1.258140 -0.220143 + O 0.257707 2.611598 0.033241 + H 2.495406 2.497781 -0.092593 + C 2.772608 1.431246 -0.156832 + H -3.864389 -0.614687 0.240565 + H 1.243325 -3.282251 -1.011444 + H -0.337553 -3.407822 -0.121890 + H 1.236016 -3.328009 0.777720 + H 3.310511 1.224392 -1.102707 + H 3.439969 1.148175 0.680201 + H -2.593574 1.635963 0.200463 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900751 1.246199 -0.184079 + 1 C 6.0000 0 12.011 3.216246 -1.406060 -0.262402 + 2 N 7.0000 0 14.007 1.017713 -2.878545 -0.154124 + 3 C 6.0000 0 12.011 0.584203 2.612956 -0.001987 + 4 C 6.0000 0 12.011 -1.523861 0.898946 0.098020 + 5 C 6.0000 0 12.011 -1.305294 -1.724624 0.032888 + 6 N 7.0000 0 14.007 -4.088949 1.343296 0.286490 + 7 C 6.0000 0 12.011 -5.242692 -0.964323 0.317741 + 8 N 7.0000 0 14.007 -3.606895 -2.875398 0.168204 + 9 C 6.0000 0 12.011 1.280068 -5.618735 -0.210473 + 10 O 8.0000 0 15.999 5.313097 -2.377539 -0.416011 + 11 O 8.0000 0 15.999 0.486995 4.935205 0.062816 + 12 H 1.0000 0 1.008 4.715633 4.720122 -0.174975 + 13 C 6.0000 0 12.011 5.239469 2.704662 -0.296370 + 14 H 1.0000 0 1.008 -7.302636 -1.161590 0.454602 + 15 H 1.0000 0 1.008 2.349545 -6.202556 -1.911352 + 16 H 1.0000 0 1.008 -0.637883 -6.439850 -0.230339 + 17 H 1.0000 0 1.008 2.335732 -6.289026 1.469677 + 18 H 1.0000 0 1.008 6.255959 2.313766 -2.083815 + 19 H 1.0000 0 1.008 6.500600 2.169736 1.285394 + 20 H 1.0000 0 1.008 -4.901145 3.091522 0.378819 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414017561473 0.00000000 0.00000000 + N 2 1 0 1.401419008772 116.91485134 0.00000000 + C 1 2 3 1.426579440366 127.34829262 0.10713855 + C 4 1 2 1.438716687836 110.43485915 359.96629760 + C 3 2 1 1.376152322671 119.85417342 359.66566613 + N 5 4 1 1.381207657153 131.09643581 179.69237011 + C 7 5 4 1.365359801231 106.74203235 180.29295732 + N 8 7 5 1.333526674894 112.78514116 0.13269117 + C 3 2 1 1.456982313329 118.25673151 180.48333146 + O 2 1 3 1.225608036765 121.68007315 180.05087235 + O 4 1 2 1.230435302701 122.96682410 179.76545436 + H 1 2 3 2.074079154330 145.60313902 178.73559533 + C 13 1 2 1.103841391568 42.24906326 2.03889728 + H 8 7 5 1.097454495449 122.00713318 180.08660202 + H 10 3 2 1.107184165793 110.06293703 304.18202788 + H 10 3 2 1.104087505431 107.71481315 183.49042797 + H 10 3 2 1.108322731404 110.49480034 63.08815435 + H 14 13 1 1.107613357152 110.61575301 120.35259663 + H 14 13 1 1.107305608797 110.75412189 239.76912533 + H 7 5 4 1.021254761454 124.83838082 0.35275423 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672105939739 0.00000000 0.00000000 + N 2 1 0 2.648298125451 116.91485134 0.00000000 + C 1 2 3 2.695844450575 127.34829262 0.10713855 + C 4 1 2 2.718780524312 110.43485915 359.96629760 + C 3 2 1 2.600551008408 119.85417342 359.66566613 + N 5 4 1 2.610104206094 131.09643581 179.69237011 + C 7 5 4 2.580156098591 106.74203235 180.29295732 + N 8 7 5 2.520000207829 112.78514116 0.13269117 + C 3 2 1 2.753297554159 118.25673151 180.48333146 + O 2 1 3 2.316063537019 121.68007315 180.05087235 + O 4 1 2 2.325185747614 122.96682410 179.76545436 + H 1 2 3 3.919441581759 145.60313902 178.73559533 + C 13 1 2 2.085957925351 42.24906326 2.03889728 + H 8 7 5 2.073888440839 122.00713318 180.08660202 + H 10 3 2 2.092274853163 110.06293703 304.18202788 + H 10 3 2 2.086423013148 107.71481315 183.49042797 + H 10 3 2 2.094426430353 110.49480034 63.08815435 + H 14 13 1 2.093085907290 110.61575301 120.35259663 + H 14 13 1 2.092504347181 110.75412189 239.76912533 + H 7 5 4 1.929891812111 124.83838082 0.35275423 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4620 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11815 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1657 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.778825219304 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.285e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103817 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4944 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8873408907314797 0.00e+00 5.90e-05 3.53e-03 1.33e-02 0.700 1.6 + 2 -639.8874580108785040 -1.17e-04 5.65e-05 3.24e-03 1.03e-02 0.700 1.2 + ***Turning on AO-DIIS*** + 3 -639.8875478873179645 -8.99e-05 4.48e-05 2.45e-03 7.49e-03 0.700 1.2 + 4 -639.8876115957344837 -6.37e-05 1.11e-04 5.90e-03 5.32e-03 0.000 1.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8877606344973401 -1.49e-04 4.44e-06 1.29e-04 8.22e-05 1.3 + *** Restarting incremental Fock matrix formation *** + 6 -639.8877606791742210 -4.47e-08 6.58e-06 2.30e-04 2.46e-05 1.8 + 7 -639.8877605169290064 1.62e-07 4.70e-06 1.73e-04 8.22e-05 1.4 + 8 -639.8877607102862157 -1.93e-07 1.25e-06 4.11e-05 5.74e-06 1.3 + 9 -639.8877607052260146 5.06e-09 8.82e-07 3.18e-05 1.40e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88776071157838 Eh -17412.23119 eV + +Components: +Nuclear Repulsion : 811.77882521930394 Eh 22089.62485 eV +Electronic Energy : -1451.66658593088232 Eh -39501.85604 eV +One Electron Energy: -2481.68678970778501 Eh -67530.13071 eV +Two Electron Energy: 1030.02020377690269 Eh 28028.27467 eV + +Virial components: +Potential Energy : -1273.72284159868900 Eh -34659.76059 eV +Kinetic Energy : 633.83508088711062 Eh 17247.52940 eV +Virial Ratio : 2.00954929761224 + +DFT components: +N(Alpha) : 47.000036517672 electrons +N(Beta) : 47.000036517672 electrons +N(Total) : 94.000073035345 electrons +E(X) : -81.786457278451 Eh +E(C) : -3.210792744106 Eh +E(XC) : -84.997250022558 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.0602e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1778e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.8187e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.2196e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3988e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7562e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 13 sec +Finished LeanSCF after 13.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025557881 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913318592555 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.4 sec) +XC gradient ... done ( 9.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327639 0.000248165 -0.000017319 + 2 C : 0.000351867 -0.000144691 -0.000027343 + 3 N : 0.000138599 -0.000412698 -0.000020265 + 4 C : 0.000027550 0.000448309 0.000007090 + 5 C : -0.000411334 0.000112637 0.000028978 + 6 C : -0.000607150 -0.000004434 0.000039995 + 7 N : -0.000364444 0.000000986 0.000024244 + 8 C : -0.000118247 -0.000018925 0.000007439 + 9 N : -0.000438885 -0.000191267 0.000024595 + 10 C : 0.000109478 -0.000547205 -0.000017688 + 11 O : 0.000429649 -0.000196061 -0.000033440 + 12 O : 0.000008683 0.000507643 0.000010937 + 13 H : 0.000059269 0.000073261 -0.000001697 + 14 C : 0.000421377 0.000278270 -0.000020684 + 15 H : -0.000087448 -0.000013083 0.000005775 + 16 H : 0.000029380 -0.000110711 -0.000029285 + 17 H : 0.000012694 -0.000126622 -0.000005575 + 18 H : 0.000031843 -0.000116554 0.000025458 + 19 H : 0.000099296 0.000048527 -0.000034356 + 20 H : 0.000102811 0.000045730 0.000022335 + 21 H : -0.000122627 0.000118722 0.000010806 + +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 ... 0.0016745851 +RMS gradient ... 0.0002109779 +MAX gradient ... 0.0006071501 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000598510 0.000018944 0.000108806 + 2 C : -0.000012845 0.000204326 -0.000039852 + 3 N : 0.000083638 -0.000196673 -0.000208053 + 4 C : -0.000595194 0.000079489 -0.000280859 + 5 C : -0.000475385 0.000194181 -0.000210289 + 6 C : 0.000028453 0.000074554 0.000229034 + 7 N : 0.000428078 -0.000063069 0.000198432 + 8 C : -0.000149654 -0.000824811 -0.000155633 + 9 N : 0.000405500 0.000332672 0.000082743 + 10 C : -0.000392485 -0.000480888 0.000067698 + 11 O : -0.000173084 -0.000105213 0.000034223 + 12 O : 0.000259862 -0.000260579 0.000121081 + 13 H : 0.000054777 0.000001094 0.000063058 + 14 C : -0.000002218 0.000326144 -0.000104363 + 15 H : -0.000030014 0.000432496 -0.000005611 + 16 H : 0.000197575 0.000166647 0.000046975 + 17 H : -0.000014727 0.000160746 -0.000013540 + 18 H : 0.000147578 0.000099895 0.000002173 + 19 H : -0.000141475 -0.000120978 -0.000058456 + 20 H : -0.000119842 -0.000138177 0.000099327 + 21 H : -0.000097048 0.000099198 0.000023107 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001591660 0.0001251064 -0.0001028289 + +Norm of the Cartesian gradient ... 0.0019149818 +RMS gradient ... 0.0002412650 +MAX gradient ... 0.0008248111 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.212 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.431 sec ( 3.5%) +RI-J Coulomb gradient .... 2.444 sec ( 20.0%) +XC gradient .... 9.303 sec ( 76.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913318593 Eh +Current gradient norm .... 0.001914982 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 .... 0.993280128 +Lowest eigenvalues of augmented Hessian: + -0.000015748 0.000578876 0.001412866 0.006502689 0.017162523 +Length of the computed step .... 0.116517974 +The final length of the internal step .... 0.116517974 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0113709899 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0219295183 RMS(Int)= 1.2260256358 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007981 +Previously predicted energy change .... -0.000007448 +Actually observed energy change .... -0.000011112 +Ratio of predicted to observed change .... 1.491931048 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000111125 0.0000050000 NO + RMS gradient 0.0001305579 0.0001000000 NO + MAX gradient 0.0005121867 0.0003000000 NO + RMS step 0.0113709899 0.0020000000 NO + MAX step 0.0562525674 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.21 + Max(Dihed) 3.22 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4140 -0.000004 -0.0002 1.4138 + 2. B(N 2,C 1) 1.4014 -0.000061 -0.0000 1.4014 + 3. B(C 3,N 0) 1.4266 0.000241 -0.0003 1.4263 + 4. B(C 4,C 3) 1.4387 -0.000051 -0.0000 1.4387 + 5. B(C 5,C 4) 1.3936 0.000003 0.0000 1.3936 + 6. B(C 5,N 2) 1.3762 -0.000029 -0.0000 1.3761 + 7. B(N 6,C 4) 1.3812 -0.000320 0.0003 1.3815 + 8. B(C 7,N 6) 1.3654 0.000134 -0.0000 1.3653 + 9. B(N 8,C 7) 1.3335 -0.000087 -0.0001 1.3335 + 10. B(N 8,C 5) 1.3636 -0.000250 0.0002 1.3638 + 11. B(C 9,N 2) 1.4570 0.000045 -0.0002 1.4568 + 12. B(O 10,C 1) 1.2256 -0.000115 0.0002 1.2258 + 13. B(O 11,C 3) 1.2304 -0.000268 0.0002 1.2306 + 14. B(C 13,H 12) 1.1038 -0.000008 0.0000 1.1039 + 15. B(C 13,N 0) 1.4597 -0.000141 0.0001 1.4599 + 16. B(H 14,C 7) 1.0975 -0.000012 0.0000 1.0975 + 17. B(H 15,C 9) 1.1072 0.000019 0.0004 1.1076 + 18. B(H 16,C 9) 1.1041 -0.000050 0.0001 1.1042 + 19. B(H 17,C 9) 1.1083 0.000043 -0.0004 1.1079 + 20. B(H 18,C 13) 1.1076 0.000001 -0.0000 1.1076 + 21. B(H 19,C 13) 1.1073 0.000040 -0.0000 1.1073 + 22. B(H 20,N 6) 1.0213 0.000131 -0.0001 1.0212 + 23. A(C 1,N 0,C 13) 115.06 0.000048 0.00 115.06 + 24. A(C 1,N 0,C 3) 127.35 -0.000137 0.00 127.35 + 25. A(C 3,N 0,C 13) 117.60 0.000090 -0.01 117.58 + 26. A(N 2,C 1,O 10) 121.41 -0.000235 -0.01 121.40 + 27. A(N 0,C 1,N 2) 116.91 0.000083 0.00 116.92 + 28. A(N 0,C 1,O 10) 121.68 0.000152 0.00 121.68 + 29. A(C 1,N 2,C 9) 118.26 0.000038 -0.04 118.22 + 30. A(C 5,N 2,C 9) 121.88 0.000037 0.06 121.94 + 31. A(C 1,N 2,C 5) 119.85 -0.000075 0.01 119.87 + 32. A(N 0,C 3,C 4) 110.43 0.000114 -0.00 110.43 + 33. A(C 4,C 3,O 11) 126.60 0.000221 -0.02 126.58 + 34. A(N 0,C 3,O 11) 122.97 -0.000335 0.02 122.99 + 35. A(C 3,C 4,N 6) 131.10 0.000148 -0.02 131.08 + 36. A(C 3,C 4,C 5) 124.25 -0.000169 0.02 124.27 + 37. A(C 5,C 4,N 6) 104.65 0.000020 -0.00 104.65 + 38. A(N 2,C 5,C 4) 121.20 0.000185 -0.03 121.17 + 39. A(C 4,C 5,N 8) 111.68 -0.000008 -0.00 111.68 + 40. A(N 2,C 5,N 8) 127.12 -0.000176 0.03 127.15 + 41. A(C 4,N 6,H 20) 124.84 0.000028 0.02 124.86 + 42. A(C 4,N 6,C 7) 106.74 0.000037 -0.01 106.73 + 43. A(C 7,N 6,H 20) 128.42 -0.000065 -0.01 128.41 + 44. A(N 6,C 7,N 8) 112.79 -0.000130 0.02 112.80 + 45. A(N 8,C 7,H 14) 125.21 0.000512 -0.03 125.17 + 46. A(N 6,C 7,H 14) 122.01 -0.000383 0.02 122.02 + 47. A(C 5,N 8,C 7) 104.14 0.000081 -0.01 104.13 + 48. A(H 16,C 9,H 17) 110.18 0.000205 0.13 110.31 + 49. A(H 15,C 9,H 17) 107.77 0.000012 -0.01 107.76 + 50. A(N 2,C 9,H 17) 110.49 -0.000117 -0.08 110.41 + 51. A(H 15,C 9,H 16) 110.63 0.000229 -0.20 110.43 + 52. A(N 2,C 9,H 16) 107.71 -0.000099 -0.04 107.67 + 53. A(N 2,C 9,H 15) 110.06 -0.000230 0.21 110.28 + 54. A(N 0,C 13,H 18) 110.35 -0.000258 0.03 110.38 + 55. A(N 0,C 13,H 12) 107.19 0.000187 -0.04 107.15 + 56. A(H 18,C 13,H 19) 107.76 0.000192 -0.01 107.75 + 57. A(H 12,C 13,H 19) 110.75 0.000069 -0.04 110.71 + 58. A(N 0,C 13,H 19) 110.18 -0.000301 0.07 110.26 + 59. A(H 12,C 13,H 18) 110.62 0.000102 -0.01 110.61 + 60. D(O 10,C 1,N 0,C 3) -179.84 -0.000007 -0.04 -179.89 + 61. D(N 2,C 1,N 0,C 3) 0.11 -0.000054 -0.03 0.07 + 62. D(O 10,C 1,N 0,C 13) -0.07 0.000001 0.01 -0.06 + 63. D(N 2,C 1,N 0,C 13) 179.88 -0.000046 0.02 179.90 + 64. D(C 9,N 2,C 1,N 0) -179.52 0.000037 -0.21 -179.73 + 65. D(C 9,N 2,C 1,O 10) 0.43 -0.000010 -0.20 0.23 + 66. D(C 5,N 2,C 1,O 10) 179.61 -0.000047 0.17 179.78 + 67. D(C 5,N 2,C 1,N 0) -0.33 -0.000000 0.16 -0.18 + 68. D(O 11,C 3,N 0,C 13) -0.00 -0.000073 0.00 0.00 + 69. D(O 11,C 3,N 0,C 1) 179.77 -0.000065 0.06 179.82 + 70. D(C 4,C 3,N 0,C 1) -0.03 0.000063 -0.07 -0.11 + 71. D(C 4,C 3,N 0,C 13) -179.80 0.000055 -0.13 -179.93 + 72. D(N 6,C 4,C 3,N 0) 179.69 -0.000104 0.02 179.71 + 73. D(C 5,C 4,C 3,O 11) -179.59 0.000111 -0.08 -179.67 + 74. D(C 5,C 4,C 3,N 0) 0.20 -0.000023 0.06 0.26 + 75. D(N 6,C 4,C 3,O 11) -0.10 0.000031 -0.12 -0.22 + 76. D(N 8,C 5,C 4,N 6) 0.10 0.000048 -0.04 0.07 + 77. D(N 2,C 5,C 4,N 6) 179.95 0.000038 0.09 180.04 + 78. D(N 2,C 5,C 4,C 3) -0.45 -0.000024 0.06 -0.39 + 79. D(N 8,C 5,N 2,C 9) -0.53 -0.000013 0.37 -0.16 + 80. D(N 8,C 5,N 2,C 1) -179.68 0.000026 -0.02 -179.70 + 81. D(N 8,C 5,C 4,C 3) 179.71 -0.000014 -0.07 179.64 + 82. D(C 4,C 5,N 2,C 9) 179.66 -0.000002 0.21 179.87 + 83. D(C 4,C 5,N 2,C 1) 0.50 0.000037 -0.17 0.33 + 84. D(H 20,N 6,C 4,C 5) 179.92 -0.000031 0.08 180.01 + 85. D(H 20,N 6,C 4,C 3) 0.35 0.000038 0.12 0.47 + 86. D(C 7,N 6,C 4,C 5) -0.14 -0.000082 0.08 -0.05 + 87. D(C 7,N 6,C 4,C 3) -179.71 -0.000012 0.12 -179.59 + 88. D(H 14,C 7,N 6,C 4) -179.91 0.000040 -0.02 -179.93 + 89. D(N 8,C 7,N 6,H 20) -179.93 0.000041 -0.11 -180.04 + 90. D(N 8,C 7,N 6,C 4) 0.13 0.000094 -0.11 0.03 + 91. D(H 14,C 7,N 6,H 20) 0.02 -0.000013 -0.02 0.00 + 92. D(C 5,N 8,C 7,H 14) 179.98 -0.000006 -0.01 179.97 + 93. D(C 5,N 8,C 7,N 6) -0.07 -0.000062 0.08 0.01 + 94. D(C 7,N 8,C 5,C 4) -0.03 0.000007 -0.02 -0.05 + 95. D(C 7,N 8,C 5,N 2) -179.86 0.000017 -0.16 -180.02 + 96. D(H 17,C 9,N 2,C 1) 63.09 -0.000109 -2.77 60.32 + 97. D(H 16,C 9,N 2,C 5) 4.33 0.000050 -3.08 1.25 + 98. D(H 16,C 9,N 2,C 1) -176.51 0.000011 -2.69 -179.20 + 99. D(H 15,C 9,N 2,C 5) 125.02 0.000132 -3.22 121.79 + 100. D(H 15,C 9,N 2,C 1) -55.82 0.000093 -2.84 -58.66 + 101. D(H 19,C 13,N 0,C 1) -58.14 0.000077 -0.51 -58.65 + 102. D(H 18,C 13,N 0,C 3) -119.45 -0.000028 -0.41 -119.86 + 103. D(H 18,C 13,N 0,C 1) 60.75 -0.000035 -0.46 60.29 + 104. D(H 12,C 13,N 0,C 3) 1.07 0.000061 -0.43 0.64 + 105. D(H 12,C 13,N 0,C 1) -178.73 0.000054 -0.48 -179.21 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.848 %) +Internal coordinates : 0.000 s ( 0.976 %) +B/P matrices and projection : 0.001 s (32.160 %) +Hessian update/contruction : 0.000 s (11.045 %) +Making the step : 0.001 s (28.924 %) +Converting the step to Cartesian: 0.000 s ( 5.035 %) +Storing new data : 0.000 s ( 1.336 %) +Checking convergence : 0.000 s ( 1.567 %) +Final printing : 0.001 s (18.084 %) +Total time : 0.004 s + +Time for energy+gradient : 27.674 s +Time for complete geometry iter : 27.709 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535074 0.659065 -0.093756 + C 1.701884 -0.744298 -0.134600 + N 0.538409 -1.523467 -0.078154 + C 0.309463 1.382439 0.000544 + C -0.806355 0.475607 0.050284 + C -0.691192 -0.912817 0.016149 + N -2.164107 0.711367 0.146991 + C -2.774852 -0.509622 0.164127 + N -1.909706 -1.521329 0.085943 + C 0.678173 -2.973176 -0.112256 + O 2.811638 -1.258659 -0.214888 + O 0.257589 2.611548 0.033422 + H 2.494156 2.497595 -0.097740 + C 2.772812 1.430886 -0.152748 + H -3.865052 -0.614070 0.234862 + H 1.198450 -3.286929 -1.038298 + H -0.335749 -3.408692 -0.073392 + H 1.280489 -3.323639 0.749034 + H 3.315760 1.217905 -1.094325 + H 3.436800 1.155629 0.689518 + H -2.593937 1.636478 0.193636 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900869 1.245452 -0.177173 + 1 C 6.0000 0 12.011 3.216096 -1.406520 -0.254357 + 2 N 7.0000 0 14.007 1.017446 -2.878935 -0.147689 + 3 C 6.0000 0 12.011 0.584800 2.612432 0.001027 + 4 C 6.0000 0 12.011 -1.523791 0.898767 0.095023 + 5 C 6.0000 0 12.011 -1.306163 -1.724975 0.030516 + 6 N 7.0000 0 14.007 -4.089569 1.344289 0.277772 + 7 C 6.0000 0 12.011 -5.243710 -0.963047 0.310155 + 8 N 7.0000 0 14.007 -3.608821 -2.874896 0.162408 + 9 C 6.0000 0 12.011 1.281562 -5.618488 -0.212133 + 10 O 8.0000 0 15.999 5.313225 -2.378521 -0.406080 + 11 O 8.0000 0 15.999 0.486772 4.935110 0.063158 + 12 H 1.0000 0 1.008 4.713271 4.719770 -0.184703 + 13 C 6.0000 0 12.011 5.239856 2.703983 -0.288652 + 14 H 1.0000 0 1.008 -7.303890 -1.160424 0.443826 + 15 H 1.0000 0 1.008 2.264743 -6.211396 -1.962100 + 16 H 1.0000 0 1.008 -0.634473 -6.441494 -0.138691 + 17 H 1.0000 0 1.008 2.419774 -6.280767 1.415470 + 18 H 1.0000 0 1.008 6.265878 2.301507 -2.067974 + 19 H 1.0000 0 1.008 6.494611 2.183823 1.303001 + 20 H 1.0000 0 1.008 -4.901830 3.092495 0.365920 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413832358076 0.00000000 0.00000000 + N 2 1 0 1.401415359599 116.92049648 0.00000000 + C 1 2 3 1.426283566105 127.35226021 0.07357435 + C 4 1 2 1.438704033527 110.42979269 359.89353733 + C 3 2 1 1.376119092512 119.85864511 359.82529612 + N 5 4 1 1.381457064601 131.08012556 179.70972154 + C 7 5 4 1.365327579004 106.73280050 180.41469935 + N 8 7 5 1.333469762418 112.80137295 0.02565291 + C 3 2 1 1.456829739748 118.20828160 180.26894614 + O 2 1 3 1.225791718277 121.68278585 180.04034029 + O 4 1 2 1.230641873976 122.99257296 179.82489239 + H 1 2 3 2.073655059743 145.63143059 179.18504063 + C 13 1 2 1.103876170117 42.27608727 1.27502522 + H 8 7 5 1.097474131533 122.02430597 180.06624351 + H 10 3 2 1.107557349772 110.27574061 301.34220564 + H 10 3 2 1.104184031264 107.67254646 180.79560593 + H 10 3 2 1.107894455852 110.41056622 60.31566021 + H 14 13 1 1.107573699733 110.60543841 120.36140235 + H 14 13 1 1.107275709677 110.71309877 239.72935371 + H 7 5 4 1.021155728562 124.85550541 0.47373912 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671755956040 0.00000000 0.00000000 + N 2 1 0 2.648291229514 116.92049648 0.00000000 + C 1 2 3 2.695285329251 127.35226021 0.07357435 + C 4 1 2 2.718756611134 110.42979269 359.89353733 + C 3 2 1 2.600488212508 119.85864511 359.82529612 + N 5 4 1 2.610575517868 131.08012556 179.70972154 + C 7 5 4 2.580095207408 106.73280050 180.41469935 + N 8 7 5 2.519892658835 112.80137295 0.02565291 + C 3 2 1 2.753009231876 118.20828160 180.26894614 + O 2 1 3 2.316410644773 121.68278585 180.04034029 + O 4 1 2 2.325576110750 122.99257296 179.82489239 + H 1 2 3 3.918640159134 145.63143059 179.18504063 + C 13 1 2 2.086023647284 42.27608727 1.27502522 + H 8 7 5 2.073925547660 122.02430597 180.06624351 + H 10 3 2 2.092980068680 110.27574061 301.34220564 + H 10 3 2 2.086605420538 107.67254646 180.79560593 + H 10 3 2 2.093617106851 110.41056622 60.31566021 + H 14 13 1 2.093010965628 110.60543841 120.36140235 + H 14 13 1 2.092447846032 110.71309877 239.72935371 + H 7 5 4 1.929704667067 124.85550541 0.47373912 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4618 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11809 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1655 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.765730213817 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.289e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103808 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8872713459795705 0.00e+00 6.35e-05 3.76e-03 1.44e-02 0.700 2.2 + 2 -639.8874108812931354 -1.40e-04 6.10e-05 3.45e-03 1.11e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8875179226179171 -1.07e-04 4.84e-05 2.62e-03 8.09e-03 0.700 1.7 + 4 -639.8875937886675729 -7.59e-05 1.20e-04 6.28e-03 5.75e-03 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8877712648941269 -1.77e-04 4.99e-06 1.37e-04 8.88e-05 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8877713131576002 -4.83e-08 8.01e-06 2.72e-04 2.97e-05 2.2 + 7 -639.8877710566464430 2.57e-07 5.89e-06 2.06e-04 1.01e-04 1.6 + 8 -639.8877713540632612 -2.97e-07 1.23e-06 3.99e-05 6.08e-06 1.6 + 9 -639.8877713480619605 6.00e-09 8.69e-07 2.95e-05 1.65e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88777135231953 Eh -17412.23148 eV + +Components: +Nuclear Repulsion : 811.76573021381705 Eh 22089.26852 eV +Electronic Energy : -1451.65350156613658 Eh -39501.50000 eV +One Electron Energy: -2481.65961355005584 Eh -67529.39121 eV +Two Electron Energy: 1030.00611198391925 Eh 28027.89122 eV + +Virial components: +Potential Energy : -1273.72146107891376 Eh -34659.72302 eV +Kinetic Energy : 633.83368972659423 Eh 17247.49154 eV +Virial Ratio : 2.00955153019452 + +DFT components: +N(Alpha) : 47.000036918409 electrons +N(Beta) : 47.000036918409 electrons +N(Total) : 94.000073836818 electrons +E(X) : -81.786184953175 Eh +E(C) : -3.210774251828 Eh +E(XC) : -84.996959205003 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.0013e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9514e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.6881e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.8785e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6495e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.2135e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025557341 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913328692953 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327639 0.000248085 -0.000016420 + 2 C : 0.000351847 -0.000144850 -0.000026241 + 3 N : 0.000138644 -0.000412635 -0.000019138 + 4 C : 0.000027712 0.000448283 0.000007302 + 5 C : -0.000411080 0.000112781 0.000028263 + 6 C : -0.000606056 -0.000004852 0.000039132 + 7 N : -0.000364850 0.000001478 0.000023391 + 8 C : -0.000119359 -0.000018926 0.000007095 + 9 N : -0.000439023 -0.000191392 0.000024461 + 10 C : 0.000109666 -0.000547271 -0.000018053 + 11 O : 0.000429596 -0.000196178 -0.000031863 + 12 O : 0.000008712 0.000507627 0.000010787 + 13 H : 0.000059240 0.000073266 -0.000001814 + 14 C : 0.000421365 0.000278346 -0.000020302 + 15 H : -0.000087456 -0.000013071 0.000005631 + 16 H : 0.000028878 -0.000112354 -0.000031043 + 17 H : 0.000012798 -0.000126636 -0.000003981 + 18 H : 0.000032202 -0.000114773 0.000023773 + 19 H : 0.000099344 0.000048242 -0.000034064 + 20 H : 0.000102851 0.000046038 0.000022701 + 21 H : -0.000122669 0.000118794 0.000010381 + +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 ... 0.0016742538 +RMS gradient ... 0.0002109362 +MAX gradient ... 0.0006060556 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000279673 -0.000074109 0.000056263 + 2 C : -0.000236592 0.000352150 0.000048540 + 3 N : -0.000130530 -0.000163532 -0.000157698 + 4 C : -0.000358758 -0.000178568 -0.000003079 + 5 C : -0.000254031 0.000172640 -0.000178523 + 6 C : 0.000167595 0.000032849 0.000110463 + 7 N : 0.000225449 0.000105489 0.000040520 + 8 C : -0.000062046 -0.000791284 0.000064086 + 9 N : 0.000174435 0.000291224 -0.000021747 + 10 C : -0.000085028 -0.000255187 0.000077781 + 11 O : 0.000088725 -0.000209033 0.000001157 + 12 O : 0.000185400 0.000008418 0.000035432 + 13 H : 0.000018929 -0.000004284 0.000020938 + 14 C : 0.000055577 0.000154010 -0.000055678 + 15 H : -0.000033088 0.000387070 0.000004682 + 16 H : 0.000129402 0.000059165 0.000044074 + 17 H : -0.000051871 0.000155561 -0.000005661 + 18 H : 0.000126064 0.000035797 -0.000047490 + 19 H : -0.000060536 -0.000038681 -0.000047006 + 20 H : -0.000085709 -0.000057537 0.000035763 + 21 H : -0.000093061 0.000017844 -0.000022817 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001980502 0.0001574705 -0.0000953883 + +Norm of the Cartesian gradient ... 0.0013871249 +RMS gradient ... 0.0001747613 +MAX gradient ... 0.0007912843 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.988 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.442 sec ( 3.7%) +RI-J Coulomb gradient .... 2.470 sec ( 20.6%) +XC gradient .... 9.046 sec ( 75.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913328693 Eh +Current gradient norm .... 0.001387125 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 .... 0.999492948 +Lowest eigenvalues of augmented Hessian: + -0.000005661 0.000636328 0.001363529 0.006441016 0.017191037 +Length of the computed step .... 0.031857115 +The final length of the internal step .... 0.031857115 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0031089360 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0059441807 RMS(Int)= 0.0031089853 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002833 +Previously predicted energy change .... -0.000007981 +Actually observed energy change .... -0.000010100 +Ratio of predicted to observed change .... 1.265560945 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000101004 0.0000050000 NO + RMS gradient 0.0000936254 0.0001000000 YES + MAX gradient 0.0004372236 0.0003000000 NO + RMS step 0.0031089360 0.0020000000 NO + MAX step 0.0150526721 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.11 + Max(Dihed) 0.86 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4138 -0.000103 0.0001 1.4139 + 2. B(N 2,C 1) 1.4014 -0.000069 0.0001 1.4015 + 3. B(C 3,N 0) 1.4263 0.000102 -0.0003 1.4260 + 4. B(C 4,C 3) 1.4387 -0.000061 0.0001 1.4388 + 5. B(C 5,C 4) 1.3936 0.000048 -0.0001 1.3936 + 6. B(C 5,N 2) 1.3761 -0.000049 0.0000 1.3762 + 7. B(N 6,C 4) 1.3815 -0.000140 0.0002 1.3817 + 8. B(C 7,N 6) 1.3653 0.000147 -0.0002 1.3651 + 9. B(N 8,C 7) 1.3335 -0.000114 0.0001 1.3336 + 10. B(N 8,C 5) 1.3638 -0.000087 0.0002 1.3639 + 11. B(C 9,N 2) 1.4568 0.000014 -0.0001 1.4567 + 12. B(O 10,C 1) 1.2258 0.000168 -0.0000 1.2258 + 13. B(O 11,C 3) 1.2306 0.000002 0.0001 1.2307 + 14. B(C 13,H 12) 1.1039 -0.000007 0.0000 1.1039 + 15. B(C 13,N 0) 1.4599 -0.000031 0.0000 1.4599 + 16. B(H 14,C 7) 1.0975 -0.000004 0.0000 1.0975 + 17. B(H 15,C 9) 1.1076 0.000010 0.0001 1.1076 + 18. B(H 16,C 9) 1.1042 -0.000015 0.0001 1.1043 + 19. B(H 17,C 9) 1.1079 0.000018 -0.0001 1.1078 + 20. B(H 18,C 13) 1.1076 0.000014 -0.0001 1.1075 + 21. B(H 19,C 13) 1.1073 -0.000007 0.0000 1.1073 + 22. B(H 20,N 6) 1.0212 0.000054 -0.0001 1.0211 + 23. A(C 1,N 0,C 13) 115.06 0.000050 -0.00 115.06 + 24. A(C 1,N 0,C 3) 127.35 -0.000072 0.01 127.36 + 25. A(C 3,N 0,C 13) 117.59 0.000022 -0.01 117.58 + 26. A(N 2,C 1,O 10) 121.40 -0.000215 0.03 121.43 + 27. A(N 0,C 1,N 2) 116.92 0.000078 -0.01 116.91 + 28. A(N 0,C 1,O 10) 121.68 0.000136 -0.02 121.66 + 29. A(C 1,N 2,C 9) 118.21 -0.000091 0.02 118.22 + 30. A(C 5,N 2,C 9) 121.93 0.000157 -0.01 121.92 + 31. A(C 1,N 2,C 5) 119.86 -0.000066 0.01 119.87 + 32. A(N 0,C 3,C 4) 110.43 0.000079 -0.01 110.42 + 33. A(C 4,C 3,O 11) 126.58 0.000172 -0.03 126.54 + 34. A(N 0,C 3,O 11) 122.99 -0.000251 0.05 123.04 + 35. A(C 3,C 4,N 6) 131.08 0.000123 -0.03 131.05 + 36. A(C 3,C 4,C 5) 124.27 -0.000135 0.03 124.29 + 37. A(C 5,C 4,N 6) 104.65 0.000012 0.00 104.65 + 38. A(N 2,C 5,C 4) 121.17 0.000116 -0.03 121.15 + 39. A(C 4,C 5,N 8) 111.68 -0.000034 0.00 111.69 + 40. A(N 2,C 5,N 8) 127.15 -0.000082 0.02 127.17 + 41. A(C 4,N 6,H 20) 124.86 0.000068 -0.01 124.85 + 42. A(C 4,N 6,C 7) 106.73 0.000011 -0.01 106.73 + 43. A(C 7,N 6,H 20) 128.41 -0.000079 0.02 128.43 + 44. A(N 6,C 7,N 8) 112.80 -0.000072 0.02 112.82 + 45. A(N 8,C 7,H 14) 125.17 0.000437 -0.11 125.07 + 46. A(N 6,C 7,H 14) 122.02 -0.000365 0.09 122.12 + 47. A(C 5,N 8,C 7) 104.13 0.000083 -0.02 104.12 + 48. A(H 16,C 9,H 17) 110.31 0.000165 -0.03 110.27 + 49. A(H 15,C 9,H 17) 107.76 -0.000057 0.04 107.79 + 50. A(N 2,C 9,H 17) 110.41 -0.000012 -0.00 110.41 + 51. A(H 15,C 9,H 16) 110.43 0.000155 -0.10 110.33 + 52. A(N 2,C 9,H 16) 107.67 -0.000177 0.02 107.70 + 53. A(N 2,C 9,H 15) 110.28 -0.000071 0.07 110.35 + 54. A(N 0,C 13,H 18) 110.38 -0.000093 0.03 110.41 + 55. A(N 0,C 13,H 12) 107.15 0.000069 -0.03 107.12 + 56. A(H 18,C 13,H 19) 107.75 0.000105 -0.02 107.73 + 57. A(H 12,C 13,H 19) 110.71 0.000037 -0.03 110.68 + 58. A(N 0,C 13,H 19) 110.26 -0.000159 0.07 110.33 + 59. A(H 12,C 13,H 18) 110.61 0.000037 -0.01 110.59 + 60. D(O 10,C 1,N 0,C 3) -179.89 0.000001 -0.02 -179.90 + 61. D(N 2,C 1,N 0,C 3) 0.07 -0.000016 0.00 0.07 + 62. D(O 10,C 1,N 0,C 13) -0.06 0.000007 -0.01 -0.07 + 63. D(N 2,C 1,N 0,C 13) 179.90 -0.000009 0.01 179.91 + 64. D(C 9,N 2,C 1,N 0) -179.73 0.000021 -0.15 -179.89 + 65. D(C 9,N 2,C 1,O 10) 0.23 0.000005 -0.13 0.10 + 66. D(C 5,N 2,C 1,O 10) 179.79 -0.000020 0.11 179.89 + 67. D(C 5,N 2,C 1,N 0) -0.17 -0.000004 0.09 -0.09 + 68. D(O 11,C 3,N 0,C 13) 0.00 -0.000029 0.06 0.06 + 69. D(O 11,C 3,N 0,C 1) 179.82 -0.000022 0.07 179.89 + 70. D(C 4,C 3,N 0,C 1) -0.11 0.000011 -0.02 -0.12 + 71. D(C 4,C 3,N 0,C 13) -179.93 0.000004 -0.03 -179.96 + 72. D(N 6,C 4,C 3,N 0) 179.71 -0.000038 0.13 179.84 + 73. D(C 5,C 4,C 3,O 11) -179.67 0.000047 -0.15 -179.82 + 74. D(C 5,C 4,C 3,N 0) 0.26 0.000012 -0.06 0.20 + 75. D(N 6,C 4,C 3,O 11) -0.22 -0.000003 0.04 -0.18 + 76. D(N 8,C 5,C 4,N 6) 0.07 0.000009 -0.03 0.03 + 77. D(N 2,C 5,C 4,N 6) -179.96 0.000007 0.00 -179.96 + 78. D(N 2,C 5,C 4,C 3) -0.39 -0.000031 0.15 -0.24 + 79. D(N 8,C 5,N 2,C 9) -0.16 -0.000003 0.14 -0.02 + 80. D(N 8,C 5,N 2,C 1) -179.70 0.000024 -0.12 -179.82 + 81. D(N 8,C 5,C 4,C 3) 179.64 -0.000029 0.11 179.75 + 82. D(C 4,C 5,N 2,C 9) 179.87 -0.000001 0.10 179.97 + 83. D(C 4,C 5,N 2,C 1) 0.33 0.000026 -0.16 0.17 + 84. D(H 20,N 6,C 4,C 5) -179.99 0.000000 0.03 -179.96 + 85. D(H 20,N 6,C 4,C 3) 0.47 0.000043 -0.13 0.34 + 86. D(C 7,N 6,C 4,C 5) -0.05 0.000003 0.04 -0.01 + 87. D(C 7,N 6,C 4,C 3) -179.59 0.000046 -0.12 -179.71 + 88. D(H 14,C 7,N 6,C 4) -179.93 0.000005 -0.03 -179.96 + 89. D(N 8,C 7,N 6,H 20) 179.96 -0.000011 -0.02 179.94 + 90. D(N 8,C 7,N 6,C 4) 0.03 -0.000014 -0.03 -0.01 + 91. D(H 14,C 7,N 6,H 20) 0.00 0.000008 -0.02 -0.02 + 92. D(C 5,N 8,C 7,H 14) 179.97 -0.000002 0.01 179.98 + 93. D(C 5,N 8,C 7,N 6) 0.01 0.000019 0.01 0.03 + 94. D(C 7,N 8,C 5,C 4) -0.05 -0.000017 0.01 -0.04 + 95. D(C 7,N 8,C 5,N 2) 179.98 -0.000015 -0.03 179.95 + 96. D(H 17,C 9,N 2,C 1) 60.32 -0.000086 -0.52 59.80 + 97. D(H 16,C 9,N 2,C 5) 1.25 0.000025 -0.80 0.45 + 98. D(H 16,C 9,N 2,C 1) -179.20 -0.000002 -0.55 -179.75 + 99. D(H 15,C 9,N 2,C 5) 121.80 0.000063 -0.86 120.93 + 100. D(H 15,C 9,N 2,C 1) -58.66 0.000037 -0.61 -59.26 + 101. D(H 19,C 13,N 0,C 1) -58.65 0.000020 -0.39 -59.04 + 102. D(H 18,C 13,N 0,C 3) -119.86 -0.000003 -0.35 -120.21 + 103. D(H 18,C 13,N 0,C 1) 60.29 -0.000009 -0.36 59.93 + 104. D(H 12,C 13,N 0,C 3) 0.64 0.000030 -0.37 0.27 + 105. D(H 12,C 13,N 0,C 1) -179.21 0.000024 -0.38 -179.58 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.163 %) +Internal coordinates : 0.000 s ( 0.978 %) +B/P matrices and projection : 0.001 s (32.355 %) +Hessian update/contruction : 0.000 s (10.468 %) +Making the step : 0.001 s (28.945 %) +Converting the step to Cartesian: 0.000 s ( 3.278 %) +Storing new data : 0.000 s ( 1.216 %) +Checking convergence : 0.000 s ( 3.384 %) +Final printing : 0.001 s (18.213 %) +Total time : 0.004 s + +Time for energy+gradient : 30.847 s +Time for complete geometry iter : 30.879 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535173 0.659038 -0.092397 + C 1.702175 -0.744415 -0.132862 + N 0.538650 -1.523620 -0.075780 + C 0.309884 1.382344 0.002088 + C -0.805816 0.475306 0.052107 + C -0.691187 -0.913076 0.016899 + N -2.163837 0.711608 0.146725 + C -2.774840 -0.509070 0.162567 + N -1.910122 -1.521310 0.084794 + C 0.677957 -2.973160 -0.113015 + O 2.812144 -1.258177 -0.213746 + O 0.256981 2.611539 0.033377 + H 2.493072 2.497772 -0.104349 + C 2.772843 1.430970 -0.152257 + H -3.864990 -0.615012 0.231995 + H 1.186607 -3.287408 -1.045407 + H -0.335359 -3.409137 -0.063089 + H 1.289518 -3.324525 0.741195 + H 3.318892 1.213232 -1.090886 + H 3.435211 1.162045 0.693346 + H -2.593207 1.636875 0.193046 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901056 1.245402 -0.174604 + 1 C 6.0000 0 12.011 3.216644 -1.406741 -0.251073 + 2 N 7.0000 0 14.007 1.017902 -2.879224 -0.143204 + 3 C 6.0000 0 12.011 0.585595 2.612251 0.003945 + 4 C 6.0000 0 12.011 -1.522772 0.898197 0.098467 + 5 C 6.0000 0 12.011 -1.306153 -1.725464 0.031935 + 6 N 7.0000 0 14.007 -4.089059 1.344745 0.277270 + 7 C 6.0000 0 12.011 -5.243688 -0.962002 0.307206 + 8 N 7.0000 0 14.007 -3.609607 -2.874859 0.160238 + 9 C 6.0000 0 12.011 1.281153 -5.618457 -0.213568 + 10 O 8.0000 0 15.999 5.314182 -2.377610 -0.403922 + 11 O 8.0000 0 15.999 0.485625 4.935094 0.063073 + 12 H 1.0000 0 1.008 4.711223 4.720104 -0.197190 + 13 C 6.0000 0 12.011 5.239914 2.704141 -0.287724 + 14 H 1.0000 0 1.008 -7.303773 -1.162204 0.438408 + 15 H 1.0000 0 1.008 2.242362 -6.212300 -1.975533 + 16 H 1.0000 0 1.008 -0.633737 -6.442335 -0.119220 + 17 H 1.0000 0 1.008 2.436836 -6.282441 1.400655 + 18 H 1.0000 0 1.008 6.271796 2.292676 -2.061475 + 19 H 1.0000 0 1.008 6.491609 2.195947 1.310234 + 20 H 1.0000 0 1.008 -4.900451 3.093245 0.364804 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413933783111 0.00000000 0.00000000 + N 2 1 0 1.401501632295 116.91289573 0.00000000 + C 1 2 3 1.425984373118 127.36261719 0.07521702 + C 4 1 2 1.438751652846 110.41704172 359.87649156 + C 3 2 1 1.376172822769 119.86778797 359.91375518 + N 5 4 1 1.381669634537 131.05248652 179.84067425 + C 7 5 4 1.365148854838 106.72502335 180.29159948 + N 8 7 5 1.333572631256 112.81911339 0.00000000 + C 3 2 1 1.456694610252 118.21704892 180.10948201 + O 2 1 3 1.225775248894 121.65929778 180.01882195 + O 4 1 2 1.230731163620 123.03959862 179.89569727 + H 1 2 3 2.073319544750 145.64400833 179.53370685 + C 13 1 2 1.103917307358 42.29438730 0.67074106 + H 8 7 5 1.097484216921 122.11577505 180.03511618 + H 10 3 2 1.107623854117 110.35002008 300.73432339 + H 10 3 2 1.104254532537 107.69589656 180.24819758 + H 10 3 2 1.107763270196 110.40849533 59.79782747 + H 14 13 1 1.107520685146 110.59272564 120.37004532 + H 14 13 1 1.107292682183 110.68075751 239.68181454 + H 7 5 4 1.021088720756 124.84712439 0.34124219 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671947621580 0.00000000 0.00000000 + N 2 1 0 2.648454261280 116.91289573 0.00000000 + C 1 2 3 2.694719936445 127.36261719 0.07521702 + C 4 1 2 2.718846598606 110.41704172 359.87649156 + C 3 2 1 2.600589747979 119.86778797 359.91375518 + N 5 4 1 2.610977216830 131.05248652 179.84067425 + C 7 5 4 2.579757467679 106.72502335 180.29159948 + N 8 7 5 2.520087052766 112.81911339 0.00000000 + C 3 2 1 2.752753874136 118.21704892 180.10948201 + O 2 1 3 2.316379522150 121.65929778 180.01882195 + O 4 1 2 2.325744843724 123.03959862 179.89569727 + H 1 2 3 3.918006127684 145.64400833 179.53370685 + C 13 1 2 2.086101385402 42.29438730 0.67074106 + H 8 7 5 2.073944606282 122.11577505 180.03511618 + H 10 3 2 2.093105743680 110.35002008 300.73432339 + H 10 3 2 2.086738648636 107.69589656 180.24819758 + H 10 3 2 2.093369201887 110.40849533 59.79782747 + H 14 13 1 2.092910782579 110.59272564 120.37004532 + H 14 13 1 2.092479919421 110.68075751 239.68181454 + H 7 5 4 1.929578040665 124.84712439 0.34124219 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4618 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11809 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1655 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.751050051285 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.295e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103809 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4943 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8877338579798106 0.00e+00 2.09e-05 8.67e-04 3.40e-03 0.700 1.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -639.8877455375884438 -1.17e-05 6.52e-05 2.66e-03 2.63e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 3 -639.8877753545684754 -2.98e-05 1.21e-05 3.19e-04 5.74e-05 1.7 + 4 -639.8877756411488917 -2.87e-07 5.09e-06 1.46e-04 4.17e-05 1.2 + 5 -639.8877755768262432 6.43e-08 3.68e-06 1.03e-04 8.22e-05 1.2 + 6 -639.8877756632600722 -8.64e-08 1.87e-06 6.17e-05 9.44e-06 1.2 + 7 -639.8877756523440894 1.09e-08 1.26e-06 4.90e-05 2.38e-05 1.2 + 8 -639.8877756668405254 -1.45e-08 6.75e-07 1.70e-05 3.33e-06 1.2 + 9 -639.8877756593556114 7.48e-09 4.46e-07 1.26e-05 6.75e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88777566824615 Eh -17412.23160 eV + +Components: +Nuclear Repulsion : 811.75105005128512 Eh 22088.86905 eV +Electronic Energy : -1451.63882571953127 Eh -39501.10064 eV +One Electron Energy: -2481.62957344361575 Eh -67528.57378 eV +Two Electron Energy: 1029.99074772408449 Eh 28027.47313 eV + +Virial components: +Potential Energy : -1273.72062789412939 Eh -34659.70035 eV +Kinetic Energy : 633.83285222588336 Eh 17247.46875 eV +Virial Ratio : 2.00955287095186 + +DFT components: +N(Alpha) : 47.000036379450 electrons +N(Beta) : 47.000036379450 electrons +N(Total) : 94.000072758900 electrons +E(X) : -81.786006002497 Eh +E(C) : -3.210758603996 Eh +E(XC) : -84.996764606493 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.4849e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2613e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.4638e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6322e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.7525e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1204e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 13 sec +Finished LeanSCF after 13.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025556777 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913332444770 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 7.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000327614 0.000247961 -0.000016123 + 2 C : 0.000351967 -0.000144847 -0.000025907 + 3 N : 0.000138711 -0.000412576 -0.000018433 + 4 C : 0.000027802 0.000448268 0.000007566 + 5 C : -0.000411131 0.000112709 0.000028383 + 6 C : -0.000605776 -0.000005100 0.000038896 + 7 N : -0.000364993 0.000001727 0.000023326 + 8 C : -0.000119331 -0.000018933 0.000007103 + 9 N : -0.000439101 -0.000191412 0.000024304 + 10 C : 0.000109478 -0.000547350 -0.000018420 + 11 O : 0.000429743 -0.000195996 -0.000031666 + 12 O : 0.000008572 0.000507611 0.000010575 + 13 H : 0.000059219 0.000073285 -0.000001990 + 14 C : 0.000421310 0.000278397 -0.000020483 + 15 H : -0.000087450 -0.000013080 0.000005508 + 16 H : 0.000028760 -0.000112789 -0.000031552 + 17 H : 0.000012819 -0.000126626 -0.000003673 + 18 H : 0.000032231 -0.000114403 0.000023344 + 19 H : 0.000099308 0.000048004 -0.000033930 + 20 H : 0.000102887 0.000046269 0.000022866 + 21 H : -0.000122640 0.000118881 0.000010304 + +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 ... 0.0016742091 +RMS gradient ... 0.0002109305 +MAX gradient ... 0.0006057756 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000027576 -0.000093083 -0.000009066 + 2 C : -0.000201369 0.000289051 0.000059892 + 3 N : -0.000174606 -0.000107015 -0.000055487 + 4 C : -0.000082685 -0.000202167 0.000134678 + 5 C : -0.000045920 0.000091296 -0.000123622 + 6 C : 0.000166086 -0.000003616 0.000020733 + 7 N : 0.000045974 0.000147941 -0.000005115 + 8 C : 0.000016042 -0.000444166 0.000093905 + 9 N : -0.000012804 0.000131086 -0.000036310 + 10 C : 0.000042108 -0.000041063 0.000031787 + 11 O : 0.000175078 -0.000131259 -0.000019253 + 12 O : 0.000058834 0.000113317 -0.000026349 + 13 H : -0.000008132 -0.000003364 -0.000014431 + 14 C : 0.000060653 -0.000010266 0.000000899 + 15 H : -0.000022625 0.000207412 0.000007903 + 16 H : 0.000043536 0.000003875 0.000035060 + 17 H : -0.000041471 0.000060588 0.000004900 + 18 H : 0.000040186 -0.000007121 -0.000038177 + 19 H : -0.000000070 0.000023564 -0.000020745 + 20 H : -0.000027425 0.000005972 -0.000011978 + 21 H : -0.000058966 -0.000030982 -0.000029224 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002143476 0.0001710665 -0.0000898621 + +Norm of the Cartesian gradient ... 0.0008289346 +RMS gradient ... 0.0001044359 +MAX gradient ... 0.0004441663 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.357 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.355 sec ( 3.4%) +RI-J Coulomb gradient .... 2.066 sec ( 19.9%) +XC gradient .... 7.905 sec ( 76.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913332445 Eh +Current gradient norm .... 0.000828935 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 .... 0.999960018 +Lowest eigenvalues of augmented Hessian: + -0.000001771 0.000656874 0.001386782 0.006305701 0.015050162 +Length of the computed step .... 0.008942554 +The final length of the internal step .... 0.008942554 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0008727039 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0012796643 RMS(Int)= 0.0008726197 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000886 +Previously predicted energy change .... -0.000002833 +Actually observed energy change .... -0.000003752 +Ratio of predicted to observed change .... 1.324225088 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000037518 0.0000050000 YES + RMS gradient 0.0000511492 0.0001000000 YES + MAX gradient 0.0002177262 0.0003000000 YES + RMS step 0.0008727039 0.0020000000 YES + MAX step 0.0028249563 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.09 + Max(Dihed) 0.16 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4139 -0.000114 0.0002 1.4141 + 2. B(N 2,C 1) 1.4015 0.000029 -0.0000 1.4015 + 3. B(C 3,N 0) 1.4260 0.000000 -0.0001 1.4259 + 4. B(C 4,C 3) 1.4388 -0.000039 0.0001 1.4388 + 5. B(C 5,C 4) 1.3936 0.000049 -0.0001 1.3935 + 6. B(C 5,N 2) 1.3762 -0.000054 0.0001 1.3763 + 7. B(N 6,C 4) 1.3817 0.000001 0.0001 1.3817 + 8. B(C 7,N 6) 1.3651 0.000092 -0.0002 1.3650 + 9. B(N 8,C 7) 1.3336 -0.000081 0.0001 1.3337 + 10. B(N 8,C 5) 1.3640 0.000031 0.0000 1.3640 + 11. B(C 9,N 2) 1.4567 -0.000009 -0.0001 1.4566 + 12. B(O 10,C 1) 1.2258 0.000215 -0.0001 1.2257 + 13. B(O 11,C 3) 1.2307 0.000110 -0.0000 1.2307 + 14. B(C 13,H 12) 1.1039 -0.000001 0.0000 1.1039 + 15. B(C 13,N 0) 1.4599 0.000031 -0.0000 1.4598 + 16. B(H 14,C 7) 1.0975 0.000003 -0.0000 1.0975 + 17. B(H 15,C 9) 1.1076 -0.000007 0.0000 1.1076 + 18. B(H 16,C 9) 1.1043 0.000013 0.0000 1.1043 + 19. B(H 17,C 9) 1.1078 -0.000007 -0.0000 1.1078 + 20. B(H 18,C 13) 1.1075 0.000009 -0.0000 1.1075 + 21. B(H 19,C 13) 1.1073 -0.000024 0.0000 1.1073 + 22. B(H 20,N 6) 1.0211 -0.000005 -0.0000 1.0211 + 23. A(C 1,N 0,C 13) 115.06 0.000030 -0.01 115.05 + 24. A(C 1,N 0,C 3) 127.36 -0.000011 0.01 127.37 + 25. A(C 3,N 0,C 13) 117.58 -0.000018 0.00 117.58 + 26. A(N 2,C 1,O 10) 121.43 -0.000071 0.02 121.45 + 27. A(N 0,C 1,N 2) 116.91 0.000038 -0.01 116.91 + 28. A(N 0,C 1,O 10) 121.66 0.000033 -0.01 121.64 + 29. A(C 1,N 2,C 9) 118.22 -0.000050 0.01 118.23 + 30. A(C 5,N 2,C 9) 121.91 0.000093 -0.02 121.90 + 31. A(C 1,N 2,C 5) 119.87 -0.000043 0.01 119.88 + 32. A(N 0,C 3,C 4) 110.42 0.000032 -0.01 110.41 + 33. A(C 4,C 3,O 11) 126.54 0.000059 -0.02 126.52 + 34. A(N 0,C 3,O 11) 123.04 -0.000091 0.03 123.07 + 35. A(C 3,C 4,N 6) 131.05 0.000057 -0.02 131.03 + 36. A(C 3,C 4,C 5) 124.29 -0.000055 0.02 124.31 + 37. A(C 5,C 4,N 6) 104.65 -0.000001 0.00 104.65 + 38. A(N 2,C 5,C 4) 121.15 0.000039 -0.02 121.13 + 39. A(C 4,C 5,N 8) 111.69 -0.000023 0.00 111.69 + 40. A(N 2,C 5,N 8) 127.17 -0.000017 0.01 127.18 + 41. A(C 4,N 6,H 20) 124.85 0.000067 -0.02 124.83 + 42. A(C 4,N 6,C 7) 106.73 -0.000007 -0.00 106.72 + 43. A(C 7,N 6,H 20) 128.43 -0.000060 0.02 128.45 + 44. A(N 6,C 7,N 8) 112.82 -0.000006 0.01 112.83 + 45. A(N 8,C 7,H 14) 125.07 0.000218 -0.09 124.98 + 46. A(N 6,C 7,H 14) 122.12 -0.000212 0.08 122.20 + 47. A(C 5,N 8,C 7) 104.12 0.000036 -0.01 104.11 + 48. A(H 16,C 9,H 17) 110.27 0.000053 -0.04 110.23 + 49. A(H 15,C 9,H 17) 107.79 -0.000048 0.03 107.82 + 50. A(N 2,C 9,H 17) 110.41 0.000036 0.00 110.41 + 51. A(H 15,C 9,H 16) 110.33 0.000054 -0.04 110.29 + 52. A(N 2,C 9,H 16) 107.70 -0.000095 0.03 107.72 + 53. A(N 2,C 9,H 15) 110.35 0.000003 0.02 110.37 + 54. A(N 0,C 13,H 18) 110.41 0.000028 0.01 110.42 + 55. A(N 0,C 13,H 12) 107.12 -0.000022 -0.01 107.11 + 56. A(H 18,C 13,H 19) 107.73 0.000017 -0.02 107.71 + 57. A(H 12,C 13,H 19) 110.68 0.000007 -0.01 110.67 + 58. A(N 0,C 13,H 19) 110.33 -0.000016 0.03 110.35 + 59. A(H 12,C 13,H 18) 110.59 -0.000014 -0.01 110.59 + 60. D(O 10,C 1,N 0,C 3) -179.91 0.000003 -0.02 -179.92 + 61. D(N 2,C 1,N 0,C 3) 0.08 0.000009 -0.02 0.06 + 62. D(O 10,C 1,N 0,C 13) -0.07 0.000003 -0.02 -0.09 + 63. D(N 2,C 1,N 0,C 13) 179.91 0.000009 -0.02 179.89 + 64. D(C 9,N 2,C 1,N 0) -179.89 0.000004 -0.07 -179.96 + 65. D(C 9,N 2,C 1,O 10) 0.09 0.000010 -0.07 0.02 + 66. D(C 5,N 2,C 1,O 10) 179.89 0.000004 0.04 179.93 + 67. D(C 5,N 2,C 1,N 0) -0.09 -0.000002 0.04 -0.05 + 68. D(O 11,C 3,N 0,C 13) 0.06 0.000006 0.03 0.10 + 69. D(O 11,C 3,N 0,C 1) 179.90 0.000006 0.03 179.93 + 70. D(C 4,C 3,N 0,C 1) -0.12 -0.000020 0.04 -0.08 + 71. D(C 4,C 3,N 0,C 13) -179.96 -0.000020 0.04 -179.91 + 72. D(N 6,C 4,C 3,N 0) 179.84 0.000002 0.09 179.93 + 73. D(C 5,C 4,C 3,O 11) -179.82 -0.000002 -0.08 -179.91 + 74. D(C 5,C 4,C 3,N 0) 0.20 0.000025 -0.10 0.10 + 75. D(N 6,C 4,C 3,O 11) -0.18 -0.000025 0.10 -0.07 + 76. D(N 8,C 5,C 4,N 6) 0.03 -0.000005 -0.02 0.01 + 77. D(N 2,C 5,C 4,N 6) -179.96 -0.000004 -0.02 -179.98 + 78. D(N 2,C 5,C 4,C 3) -0.24 -0.000021 0.12 -0.11 + 79. D(N 8,C 5,N 2,C 9) -0.02 0.000003 0.03 0.01 + 80. D(N 8,C 5,N 2,C 1) -179.82 0.000010 -0.08 -179.91 + 81. D(N 8,C 5,C 4,C 3) 179.75 -0.000022 0.12 179.88 + 82. D(C 4,C 5,N 2,C 9) 179.96 0.000002 0.03 179.99 + 83. D(C 4,C 5,N 2,C 1) 0.17 0.000008 -0.09 0.08 + 84. D(H 20,N 6,C 4,C 5) -179.96 0.000009 0.00 -179.96 + 85. D(H 20,N 6,C 4,C 3) 0.34 0.000029 -0.16 0.18 + 86. D(C 7,N 6,C 4,C 5) -0.01 0.000024 0.01 -0.00 + 87. D(C 7,N 6,C 4,C 3) -179.71 0.000043 -0.15 -179.86 + 88. D(H 14,C 7,N 6,C 4) -179.96 -0.000006 -0.02 -179.99 + 89. D(N 8,C 7,N 6,H 20) 179.94 -0.000021 0.02 179.96 + 90. D(N 8,C 7,N 6,C 4) -0.01 -0.000036 0.01 -0.00 + 91. D(H 14,C 7,N 6,H 20) -0.02 0.000009 -0.01 -0.03 + 92. D(C 5,N 8,C 7,H 14) 179.98 0.000000 0.01 179.99 + 93. D(C 5,N 8,C 7,N 6) 0.03 0.000032 -0.02 0.01 + 94. D(C 7,N 8,C 5,C 4) -0.04 -0.000016 0.03 -0.01 + 95. D(C 7,N 8,C 5,N 2) 179.95 -0.000017 0.03 179.98 + 96. D(H 17,C 9,N 2,C 1) 59.80 -0.000026 0.01 59.80 + 97. D(H 16,C 9,N 2,C 5) 0.45 0.000007 -0.14 0.31 + 98. D(H 16,C 9,N 2,C 1) -179.75 0.000001 -0.02 -179.78 + 99. D(H 15,C 9,N 2,C 5) 120.93 0.000016 -0.16 120.77 + 100. D(H 15,C 9,N 2,C 1) -59.27 0.000009 -0.05 -59.31 + 101. D(H 19,C 13,N 0,C 1) -59.04 -0.000015 -0.08 -59.12 + 102. D(H 18,C 13,N 0,C 3) -120.21 0.000013 -0.07 -120.29 + 103. D(H 18,C 13,N 0,C 1) 59.93 0.000013 -0.08 59.86 + 104. D(H 12,C 13,N 0,C 3) 0.27 -0.000001 -0.08 0.19 + 105. D(H 12,C 13,N 0,C 1) -179.58 -0.000001 -0.08 -179.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.822 %) +Internal coordinates : 0.000 s ( 1.007 %) +B/P matrices and projection : 0.001 s (32.733 %) +Hessian update/contruction : 0.000 s (10.867 %) +Making the step : 0.001 s (29.923 %) +Converting the step to Cartesian: 0.000 s ( 2.995 %) +Storing new data : 0.000 s ( 1.219 %) +Checking convergence : 0.000 s ( 1.776 %) +Final printing : 0.001 s (18.659 %) +Total time : 0.004 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 19 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535186 0.659188 -0.092161 + C 1.702351 -0.744459 -0.132371 + N 0.538881 -1.523625 -0.074608 + C 0.310004 1.382420 0.002297 + C -0.805496 0.475123 0.053670 + C -0.691143 -0.913181 0.017710 + N -2.163623 0.711708 0.147088 + C -2.774799 -0.508716 0.161813 + N -1.910225 -1.521290 0.084557 + C 0.677758 -2.973118 -0.113197 + O 2.812366 -1.257783 -0.213613 + O 0.256379 2.611584 0.032775 + H 2.492861 2.497893 -0.106119 + C 2.772829 1.431047 -0.152357 + H -3.864860 -0.616028 0.230499 + H 1.184472 -3.287175 -1.046726 + H -0.335396 -3.409331 -0.062027 + H 1.290105 -3.325433 0.740050 + H 3.319548 1.212213 -1.090320 + H 3.435069 1.163613 0.693859 + H -2.592517 1.637171 0.193533 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901081 1.245684 -0.174160 + 1 C 6.0000 0 12.011 3.216977 -1.406823 -0.250145 + 2 N 7.0000 0 14.007 1.018338 -2.879235 -0.140989 + 3 C 6.0000 0 12.011 0.585823 2.612396 0.004340 + 4 C 6.0000 0 12.011 -1.522166 0.897851 0.101422 + 5 C 6.0000 0 12.011 -1.306071 -1.725663 0.033467 + 6 N 7.0000 0 14.007 -4.088654 1.344933 0.277956 + 7 C 6.0000 0 12.011 -5.243610 -0.961333 0.305782 + 8 N 7.0000 0 14.007 -3.609803 -2.874822 0.159789 + 9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911 + 10 O 8.0000 0 15.999 5.314601 -2.376866 -0.403670 + 11 O 8.0000 0 15.999 0.484486 4.935179 0.061936 + 12 H 1.0000 0 1.008 4.710824 4.720334 -0.200536 + 13 C 6.0000 0 12.011 5.239887 2.704286 -0.287913 + 14 H 1.0000 0 1.008 -7.303526 -1.164124 0.435580 + 15 H 1.0000 0 1.008 2.238328 -6.211860 -1.978025 + 16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117215 + 17 H 1.0000 0 1.008 2.437944 -6.284158 1.398492 + 18 H 1.0000 0 1.008 6.273036 2.290750 -2.060406 + 19 H 1.0000 0 1.008 6.491340 2.198909 1.311204 + 20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414137410321 0.00000000 0.00000000 + N 2 1 0 1.401463176791 116.90641338 0.00000000 + C 1 2 3 1.425853579857 127.36724435 0.05694515 + C 4 1 2 1.438807984180 110.40745273 359.92174716 + C 3 2 1 1.376271854950 119.87638344 359.94948641 + N 5 4 1 1.381740906074 131.03253240 179.93374769 + C 7 5 4 1.364985912446 106.72278577 180.14103856 + N 8 7 5 1.333703022010 112.82588150 0.00000000 + C 3 2 1 1.456641480565 118.22895177 180.03486189 + O 2 1 3 1.225657121525 121.64467438 180.01787332 + O 4 1 2 1.230710897333 123.07052821 179.92948508 + H 1 2 3 2.073203799435 145.64078812 179.59064733 + C 13 1 2 1.103939301455 42.29752072 0.54023280 + H 8 7 5 1.097481476816 122.19655728 180.01076781 + H 10 3 2 1.107640202556 110.37042608 300.68703338 + H 10 3 2 1.104256428551 107.72134145 180.22333350 + H 10 3 2 1.107756788781 110.41273152 59.80406268 + H 14 13 1 1.107503813509 110.58637686 120.37525342 + H 14 13 1 1.107323550391 110.67472965 239.65854021 + H 7 5 4 1.021072688938 124.82902346 0.17987407 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672332421239 0.00000000 0.00000000 + N 2 1 0 2.648381590910 116.90641338 0.00000000 + C 1 2 3 2.694472773001 127.36724435 0.05694515 + C 4 1 2 2.718953049399 110.40745273 359.92174716 + C 3 2 1 2.600776891679 119.87638344 359.94948641 + N 5 4 1 2.611111900516 131.03253240 179.93374769 + C 7 5 4 2.579449551184 106.72278577 180.14103856 + N 8 7 5 2.520333455581 112.82588150 0.00000000 + C 3 2 1 2.752653473578 118.22895177 180.03486189 + O 2 1 3 2.316156293773 121.64467438 180.01787332 + O 4 1 2 2.325706545991 123.07052821 179.92948508 + H 1 2 3 3.917787400737 145.64078812 179.59064733 + C 13 1 2 2.086142948223 42.29752072 0.54023280 + H 8 7 5 2.073939428234 122.19655728 180.01076781 + H 10 3 2 2.093136637752 110.37042608 300.68703338 + H 10 3 2 2.086742231583 107.72134145 180.22333350 + H 10 3 2 2.093356953788 110.41273152 59.80406268 + H 14 13 1 2.092878899805 110.58637686 120.37525342 + H 14 13 1 2.092538251880 110.67472965 239.65854021 + H 7 5 4 1.929547744919 124.82902346 0.17987407 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4618 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11809 + la=0 lb=0: 1350 shell pairs + la=1 lb=0: 1655 shell pairs + la=1 lb=1: 541 shell pairs + la=2 lb=0: 604 shell pairs + la=2 lb=1: 388 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.67 + MB left = 4086.33 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.748821570915 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.300e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103814 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4944 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 811.7488215709 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 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 -639.8877728605718858 0.00e+00 4.21e-05 1.24e-03 4.88e-05 1.6 + *** Restarting incremental Fock matrix formation *** + 2 -639.8877765824531707 -3.72e-06 1.39e-05 3.46e-04 4.64e-05 1.9 + 3 -639.8877767836622752 -2.01e-07 1.06e-05 2.54e-04 6.67e-05 1.6 + 4 -639.8877766144416910 1.69e-07 8.92e-06 1.88e-04 7.98e-05 1.5 + 5 -639.8877768714523881 -2.57e-07 2.76e-06 1.06e-04 1.76e-05 1.5 + 6 -639.8877768448303414 2.66e-08 1.98e-06 7.84e-05 4.53e-05 1.4 + 7 -639.8877768772144918 -3.24e-08 7.33e-07 2.48e-05 2.49e-06 1.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88777687487982 Eh -17412.23163 eV + +Components: +Nuclear Repulsion : 811.74882157091497 Eh 22088.80841 eV +Electronic Energy : -1451.63659844579479 Eh -39501.04004 eV +One Electron Energy: -2481.62495043618583 Eh -67528.44798 eV +Two Electron Energy: 1029.98835199039104 Eh 28027.40794 eV + +Virial components: +Potential Energy : -1273.72095210386487 Eh -34659.70917 eV +Kinetic Energy : 633.83317522898506 Eh 17247.47754 eV +Virial Ratio : 2.00955235838469 + +DFT components: +N(Alpha) : 47.000036383253 electrons +N(Beta) : 47.000036383253 electrons +N(Total) : 94.000072766505 electrons +E(X) : -81.786055062123 Eh +E(C) : -3.210757434693 Eh +E(XC) : -84.996812496816 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.2384e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4847e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.3301e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.3300e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4854e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.1489e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.735587 -509.8212 + 1 2.0000 -18.731277 -509.7040 + 2 2.0000 -14.080787 -383.1577 + 3 2.0000 -14.060584 -382.6079 + 4 2.0000 -14.051603 -382.3636 + 5 2.0000 -14.003744 -381.0613 + 6 2.0000 -10.024145 -272.7709 + 7 2.0000 -10.005650 -272.2676 + 8 2.0000 -9.980083 -271.5719 + 9 2.0000 -9.975188 -271.4387 + 10 2.0000 -9.942343 -270.5449 + 11 2.0000 -9.938575 -270.4424 + 12 2.0000 -9.926535 -270.1147 + 13 2.0000 -0.972867 -26.4731 + 14 2.0000 -0.951935 -25.9035 + 15 2.0000 -0.937360 -25.5069 + 16 2.0000 -0.879640 -23.9362 + 17 2.0000 -0.845640 -23.0110 + 18 2.0000 -0.811288 -22.0763 + 19 2.0000 -0.713638 -19.4191 + 20 2.0000 -0.659498 -17.9458 + 21 2.0000 -0.640484 -17.4284 + 22 2.0000 -0.595458 -16.2032 + 23 2.0000 -0.588319 -16.0090 + 24 2.0000 -0.566392 -15.4123 + 25 2.0000 -0.539238 -14.6734 + 26 2.0000 -0.490621 -13.3505 + 27 2.0000 -0.464629 -12.6432 + 28 2.0000 -0.451394 -12.2831 + 29 2.0000 -0.432400 -11.7662 + 30 2.0000 -0.409984 -11.1562 + 31 2.0000 -0.409867 -11.1531 + 32 2.0000 -0.403339 -10.9754 + 33 2.0000 -0.402074 -10.9410 + 34 2.0000 -0.377614 -10.2754 + 35 2.0000 -0.370136 -10.0719 + 36 2.0000 -0.352942 -9.6040 + 37 2.0000 -0.346342 -9.4244 + 38 2.0000 -0.341277 -9.2866 + 39 2.0000 -0.341041 -9.2802 + 40 2.0000 -0.300814 -8.1856 + 41 2.0000 -0.261409 -7.1133 + 42 2.0000 -0.258335 -7.0296 + 43 2.0000 -0.240307 -6.5391 + 44 2.0000 -0.232104 -6.3159 + 45 2.0000 -0.215528 -5.8648 + 46 2.0000 -0.197821 -5.3830 + 47 0.0000 -0.066678 -1.8144 + 48 0.0000 -0.016236 -0.4418 + 49 0.0000 -0.007338 -0.1997 + 50 0.0000 0.019524 0.5313 + 51 0.0000 0.052711 1.4343 + 52 0.0000 0.064463 1.7541 + 53 0.0000 0.071572 1.9476 + 54 0.0000 0.083884 2.2826 + 55 0.0000 0.089612 2.4385 + 56 0.0000 0.104123 2.8333 + 57 0.0000 0.113838 3.0977 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.330279 + 1 C : 0.221166 + 2 N : -0.246181 + 3 C : 0.181494 + 4 C : -0.089387 + 5 C : 0.066769 + 6 N : -0.044832 + 7 C : 0.118127 + 8 N : -0.142778 + 9 C : 0.093334 + 10 O : -0.226621 + 11 O : -0.195039 + 12 H : 0.059120 + 13 C : 0.092492 + 14 H : 0.034976 + 15 H : 0.053686 + 16 H : 0.059000 + 17 H : 0.053580 + 18 H : 0.050030 + 19 H : 0.050075 + 20 H : 0.141267 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.479249 s : 3.479249 + pz : 1.572608 p : 3.827194 + px : 1.160758 + py : 1.093828 + dz2 : 0.002398 d : 0.023836 + dxz : 0.003916 + dyz : 0.003335 + dx2y2 : 0.008043 + dxy : 0.006144 + + 1 C s : 2.984475 s : 2.984475 + pz : 0.925019 p : 2.669702 + px : 0.870060 + py : 0.874623 + dz2 : 0.006919 d : 0.124657 + dxz : 0.024524 + dyz : 0.014818 + dx2y2 : 0.041065 + dxy : 0.037330 + + 2 N s : 3.413907 s : 3.413907 + pz : 1.575976 p : 3.805978 + px : 1.087875 + py : 1.142127 + dz2 : 0.002410 d : 0.026296 + dxz : 0.004421 + dyz : 0.004316 + dx2y2 : 0.006136 + dxy : 0.009012 + + 3 C s : 2.974336 s : 2.974336 + pz : 0.906409 p : 2.735195 + px : 0.943359 + py : 0.885427 + dz2 : 0.005853 d : 0.108975 + dxz : 0.008980 + dyz : 0.025036 + dx2y2 : 0.021416 + dxy : 0.047690 + + 4 C s : 3.105854 s : 3.105854 + pz : 1.157611 p : 2.933835 + px : 0.853658 + py : 0.922566 + dz2 : 0.004603 d : 0.049698 + dxz : 0.010393 + dyz : 0.005919 + dx2y2 : 0.016618 + dxy : 0.012164 + + 5 C s : 3.018252 s : 3.018252 + pz : 1.022183 p : 2.838915 + px : 0.833937 + py : 0.982795 + dz2 : 0.005258 d : 0.076064 + dxz : 0.016753 + dyz : 0.009703 + dx2y2 : 0.023872 + dxy : 0.020478 + + 6 N s : 3.363763 s : 3.363763 + pz : 1.516683 p : 3.657494 + px : 1.116613 + py : 1.024198 + dz2 : 0.002122 d : 0.023575 + dxz : 0.005723 + dyz : 0.002610 + dx2y2 : 0.006502 + dxy : 0.006618 + + 7 C s : 3.108531 s : 3.108531 + pz : 1.011264 p : 2.705642 + px : 0.870584 + py : 0.823794 + dz2 : 0.004548 d : 0.067700 + dxz : 0.005430 + dyz : 0.014405 + dx2y2 : 0.025137 + dxy : 0.018179 + + 8 N s : 3.537910 s : 3.537910 + pz : 1.206692 p : 3.575944 + px : 0.980056 + py : 1.389195 + dz2 : 0.003193 d : 0.028924 + dxz : 0.004102 + dyz : 0.005484 + dx2y2 : 0.005724 + dxy : 0.010421 + + 9 C s : 3.004680 s : 3.004680 + pz : 1.050420 p : 2.867041 + px : 1.031591 + py : 0.785030 + dz2 : 0.006129 d : 0.034945 + dxz : 0.004732 + dyz : 0.008346 + dx2y2 : 0.010633 + dxy : 0.005105 + + 10 O s : 3.751432 s : 3.751432 + pz : 1.446789 p : 4.457927 + px : 1.368595 + py : 1.642543 + dz2 : 0.001978 d : 0.017262 + dxz : 0.004465 + dyz : 0.000988 + dx2y2 : 0.004727 + dxy : 0.005104 + + 11 O s : 3.721274 s : 3.721274 + pz : 1.431493 p : 4.456960 + px : 1.716324 + py : 1.309143 + dz2 : 0.001912 d : 0.016805 + dxz : 0.000040 + dyz : 0.005192 + dx2y2 : 0.005835 + dxy : 0.003826 + + 12 H s : 0.917050 s : 0.917050 + pz : 0.005111 p : 0.023831 + px : 0.005131 + py : 0.013588 + + 13 C s : 3.003554 s : 3.003554 + pz : 1.045303 p : 2.869380 + px : 0.842772 + py : 0.981305 + dz2 : 0.006065 d : 0.034574 + dxz : 0.010264 + dyz : 0.002452 + dx2y2 : 0.006674 + dxy : 0.009119 + + 14 H s : 0.943214 s : 0.943214 + pz : 0.005242 p : 0.021810 + px : 0.014708 + py : 0.001860 + + 15 H s : 0.924003 s : 0.924003 + pz : 0.011444 p : 0.022311 + px : 0.007360 + py : 0.003507 + + 16 H s : 0.917944 s : 0.917944 + pz : 0.005230 p : 0.023057 + px : 0.013540 + py : 0.004286 + + 17 H s : 0.924113 s : 0.924113 + pz : 0.010401 p : 0.022307 + px : 0.008190 + py : 0.003716 + + 18 H s : 0.927603 s : 0.927603 + pz : 0.011437 p : 0.022368 + px : 0.005861 + py : 0.005069 + + 19 H s : 0.927550 s : 0.927550 + pz : 0.010259 p : 0.022375 + px : 0.006898 + py : 0.005218 + + 20 H s : 0.815643 s : 0.815643 + pz : 0.010815 p : 0.043089 + px : 0.009444 + py : 0.022830 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.031757 + 1 C : 0.068099 + 2 N : -0.001314 + 3 C : 0.036454 + 4 C : -0.101310 + 5 C : 0.007095 + 6 N : 0.105166 + 7 C : 0.033693 + 8 N : -0.124784 + 9 C : 0.026546 + 10 O : -0.195572 + 11 O : -0.195092 + 12 H : 0.035130 + 13 C : 0.019309 + 14 H : 0.029254 + 15 H : 0.037285 + 16 H : 0.039207 + 17 H : 0.037218 + 18 H : 0.035134 + 19 H : 0.035137 + 20 H : 0.105102 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.106643 s : 3.106643 + pz : 1.513823 p : 3.865191 + px : 1.182406 + py : 1.168962 + dz2 : 0.005679 d : 0.059923 + dxz : 0.006571 + dyz : 0.006406 + dx2y2 : 0.021949 + dxy : 0.019317 + + 1 C s : 2.811820 s : 2.811820 + pz : 0.923330 p : 2.833829 + px : 0.977441 + py : 0.933058 + dz2 : 0.015777 d : 0.286252 + dxz : 0.047675 + dyz : 0.029721 + dx2y2 : 0.100394 + dxy : 0.092685 + + 2 N s : 3.069844 s : 3.069844 + pz : 1.521500 p : 3.865745 + px : 1.168821 + py : 1.175424 + dz2 : 0.005196 d : 0.065725 + dxz : 0.008672 + dyz : 0.007288 + dx2y2 : 0.019256 + dxy : 0.025313 + + 3 C s : 2.831733 s : 2.831733 + pz : 0.900164 p : 2.872754 + px : 0.964002 + py : 1.008588 + dz2 : 0.014482 d : 0.259059 + dxz : 0.018405 + dyz : 0.048866 + dx2y2 : 0.056551 + dxy : 0.120756 + + 4 C s : 2.844133 s : 2.844133 + pz : 1.132558 p : 3.125835 + px : 0.946703 + py : 1.046574 + dz2 : 0.011309 d : 0.131342 + dxz : 0.021297 + dyz : 0.012396 + dx2y2 : 0.052222 + dxy : 0.034117 + + 5 C s : 2.821422 s : 2.821422 + pz : 1.009058 p : 2.989152 + px : 0.950166 + py : 1.029928 + dz2 : 0.011949 d : 0.182331 + dxz : 0.032494 + dyz : 0.020626 + dx2y2 : 0.063479 + dxy : 0.053783 + + 6 N s : 3.043728 s : 3.043728 + pz : 1.458292 p : 3.789916 + px : 1.174146 + py : 1.157478 + dz2 : 0.004164 d : 0.061190 + dxz : 0.011486 + dyz : 0.004700 + dx2y2 : 0.020761 + dxy : 0.020078 + + 7 C s : 2.861368 s : 2.861368 + pz : 1.003234 p : 2.949262 + px : 1.016013 + py : 0.930015 + dz2 : 0.010101 d : 0.155677 + dxz : 0.007926 + dyz : 0.029864 + dx2y2 : 0.058714 + dxy : 0.049072 + + 8 N s : 3.249110 s : 3.249110 + pz : 1.206621 p : 3.815686 + px : 1.120451 + py : 1.488614 + dz2 : 0.006585 d : 0.059988 + dxz : 0.008969 + dyz : 0.006373 + dx2y2 : 0.012158 + dxy : 0.025903 + + 9 C s : 2.842616 s : 2.842616 + pz : 1.090938 p : 3.041029 + px : 1.089154 + py : 0.860937 + dz2 : 0.015877 d : 0.089809 + dxz : 0.013543 + dyz : 0.020478 + dx2y2 : 0.027305 + dxy : 0.012606 + + 10 O s : 3.556248 s : 3.556248 + pz : 1.449151 p : 4.609012 + px : 1.483610 + py : 1.676251 + dz2 : 0.004305 d : 0.030312 + dxz : 0.006073 + dyz : 0.001323 + dx2y2 : 0.008665 + dxy : 0.009946 + + 11 O s : 3.556746 s : 3.556746 + pz : 1.436426 p : 4.608733 + px : 1.737196 + py : 1.435110 + dz2 : 0.004193 d : 0.029614 + dxz : 0.000047 + dyz : 0.006831 + dx2y2 : 0.012591 + dxy : 0.005952 + + 12 H s : 0.893416 s : 0.893416 + pz : 0.012697 p : 0.071454 + px : 0.015648 + py : 0.043109 + + 13 C s : 2.843834 s : 2.843834 + pz : 1.088206 p : 3.047531 + px : 0.922456 + py : 1.036868 + dz2 : 0.015892 d : 0.089326 + dxz : 0.028345 + dyz : 0.004851 + dx2y2 : 0.017300 + dxy : 0.022936 + + 14 H s : 0.901901 s : 0.901901 + pz : 0.015744 p : 0.068845 + px : 0.044977 + py : 0.008124 + + 15 H s : 0.898008 s : 0.898008 + pz : 0.033915 p : 0.064706 + px : 0.019276 + py : 0.011515 + + 16 H s : 0.893103 s : 0.893103 + pz : 0.012740 p : 0.067690 + px : 0.041062 + py : 0.013888 + + 17 H s : 0.898120 s : 0.898120 + pz : 0.030233 p : 0.064662 + px : 0.022247 + py : 0.012182 + + 18 H s : 0.900015 s : 0.900015 + pz : 0.033791 p : 0.064851 + px : 0.017527 + py : 0.013533 + + 19 H s : 0.899938 s : 0.899938 + pz : 0.029691 p : 0.064925 + px : 0.021093 + py : 0.014141 + + 20 H s : 0.775693 s : 0.775693 + pz : 0.032119 p : 0.119206 + px : 0.025317 + py : 0.061769 + + + + ***************************** + * 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 7.3303 7.0000 -0.3303 3.1995 3.1995 0.0000 + 1 C 5.7788 6.0000 0.2212 4.2599 4.2599 0.0000 + 2 N 7.2462 7.0000 -0.2462 3.3135 3.3135 -0.0000 + 3 C 5.8185 6.0000 0.1815 4.1968 4.1968 -0.0000 + 4 C 6.0894 6.0000 -0.0894 3.7839 3.7839 0.0000 + 5 C 5.9332 6.0000 0.0668 4.0476 4.0476 -0.0000 + 6 N 7.0448 7.0000 -0.0448 3.5008 3.5008 0.0000 + 7 C 5.8819 6.0000 0.1181 3.9664 3.9664 0.0000 + 8 N 7.1428 7.0000 -0.1428 3.1456 3.1456 0.0000 + 9 C 5.9067 6.0000 0.0933 3.9131 3.9131 -0.0000 + 10 O 8.2266 8.0000 -0.2266 2.2983 2.2983 -0.0000 + 11 O 8.1950 8.0000 -0.1950 2.3724 2.3724 0.0000 + 12 H 0.9409 1.0000 0.0591 1.0332 1.0332 -0.0000 + 13 C 5.9075 6.0000 0.0925 3.9106 3.9106 -0.0000 + 14 H 0.9650 1.0000 0.0350 0.9957 0.9957 0.0000 + 15 H 0.9463 1.0000 0.0537 0.9962 0.9962 0.0000 + 16 H 0.9410 1.0000 0.0590 1.0234 1.0234 0.0000 + 17 H 0.9464 1.0000 0.0536 0.9959 0.9959 0.0000 + 18 H 0.9500 1.0000 0.0500 0.9975 0.9975 0.0000 + 19 H 0.9499 1.0000 0.0501 0.9978 0.9978 0.0000 + 20 H 0.8587 1.0000 0.1413 0.9995 0.9995 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0462 B( 0-N , 3-C ) : 0.9985 B( 0-N , 13-C ) : 0.9632 +B( 1-C , 2-N ) : 1.0625 B( 1-C , 10-O ) : 2.0168 B( 2-N , 5-C ) : 1.1188 +B( 2-N , 9-C ) : 0.9625 B( 3-C , 4-C ) : 1.0329 B( 3-C , 11-O ) : 2.1004 +B( 4-C , 5-C ) : 1.3208 B( 4-C , 6-N ) : 1.1977 B( 5-C , 8-N ) : 1.4215 +B( 6-N , 7-C ) : 1.2640 B( 6-N , 20-H ) : 0.9152 B( 7-C , 8-N ) : 1.5345 +B( 7-C , 14-H ) : 0.9692 B( 9-C , 15-H ) : 0.9652 B( 9-C , 16-H ) : 0.9515 +B( 9-C , 17-H ) : 0.9654 B( 12-H , 13-C ) : 0.9408 B( 13-C , 18-H ) : 0.9665 +B( 13-C , 19-H ) : 0.9662 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 12 sec + +Total time .... 12.369 sec +Sum of individual times .... 10.955 sec ( 88.6%) + +SCF preparation .... 0.069 sec ( 0.6%) +Fock matrix formation .... 10.760 sec ( 87.0%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 4.513 sec ( 41.9% of F) + XC integration .... 7.468 sec ( 69.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.856 sec ( 38.2% of XC) + Density eval. .... 1.845 sec ( 24.7% of XC) + XC-Functional eval. .... 0.436 sec ( 5.8% of XC) + XC-Potential eval. .... 2.044 sec ( 27.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.007 sec ( 0.1%) +Total Energy calculation .... 0.002 sec ( 0.0%) +Population analysis .... 0.044 sec ( 0.4%) +Orbital Transformation .... 0.010 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.010 sec ( 0.1%) +SOSCF solution .... 0.055 sec ( 0.4%) +Finished LeanSCF after 12.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025556624 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913333498444 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 21 +Number of basis functions ... 222 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.423386 -0.295569 -0.046007 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -639.8877768748798189 Eh +Basis : AO + X Y Z +Electronic contribution: -4.293029799 2.683619732 0.323170714 +Nuclear contribution : 2.965784910 -2.679143802 -0.237933822 + ----------------------------------------- +Total Dipole Moment : -1.327244889 0.004475930 0.085236892 + ----------------------------------------- +Magnitude (a.u.) : 1.329986601 +Magnitude (Debye) : 3.380557281 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.039132 0.029323 0.016871 +Rotational constants in MHz : 1173.134245 879.083607 505.767877 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.315641 0.194816 -0.000025 +x,y,z [Debye]: 3.344094 0.495183 -0.000063 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 14.7 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 ... 622.895 sec (= 10.382 min) +Startup calculation ... 27.759 sec (= 0.463 min) 4.5 % +SCF iterations ... 367.063 sec (= 6.118 min) 58.9 % +Property calculations ... 0.095 sec (= 0.002 min) 0.0 % +SCF Gradient evaluation ... 227.475 sec (= 3.791 min) 36.5 % +Geometry relaxation ... 0.503 sec (= 0.008 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 10 minutes 26 seconds 562 msec diff --git a/Kaffee/theophylline/orca_sscc.out b/Kaffee/theophylline/orca_sscc.out new file mode 100644 index 0000000..5244e85 --- /dev/null +++ b/Kaffee/theophylline/orca_sscc.out @@ -0,0 +1,2773 @@ + + ***************** + * 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 12:27:23 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 40744 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theophyilline + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %eprnmr +| 6> Nuclei = all H {ssall} +| 7> end +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535186 0.659188 -0.092161 + C 1.702351 -0.744459 -0.132371 + N 0.538881 -1.523625 -0.074608 + C 0.310004 1.382420 0.002297 + C -0.805496 0.475123 0.053670 + C -0.691143 -0.913181 0.017710 + N -2.163623 0.711708 0.147088 + C -2.774799 -0.508716 0.161813 + N -1.910225 -1.521290 0.084557 + C 0.677758 -2.973118 -0.113197 + O 2.812366 -1.257783 -0.213613 + O 0.256379 2.611584 0.032775 + H 2.492861 2.497893 -0.106119 + C 2.772829 1.431047 -0.152357 + H -3.864860 -0.616028 0.230499 + H 1.184472 -3.287175 -1.046726 + H -0.335396 -3.409331 -0.062027 + H 1.290105 -3.325433 0.740050 + H 3.319548 1.212213 -1.090320 + H 3.435069 1.163613 0.693859 + H -2.592517 1.637171 0.193533 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901081 1.245685 -0.174159 + 1 C 6.0000 0 12.011 3.216977 -1.406824 -0.250145 + 2 N 7.0000 0 14.007 1.018338 -2.879234 -0.140989 + 3 C 6.0000 0 12.011 0.585823 2.612395 0.004341 + 4 C 6.0000 0 12.011 -1.522167 0.897852 0.101422 + 5 C 6.0000 0 12.011 -1.306071 -1.725662 0.033467 + 6 N 7.0000 0 14.007 -4.088655 1.344933 0.277956 + 7 C 6.0000 0 12.011 -5.243610 -0.961334 0.305782 + 8 N 7.0000 0 14.007 -3.609802 -2.874821 0.159790 + 9 C 6.0000 0 12.011 1.280777 -5.618379 -0.213911 + 10 O 8.0000 0 15.999 5.314602 -2.376865 -0.403670 + 11 O 8.0000 0 15.999 0.484486 4.935179 0.061936 + 12 H 1.0000 0 1.008 4.710825 4.720334 -0.200536 + 13 C 6.0000 0 12.011 5.239887 2.704287 -0.287913 + 14 H 1.0000 0 1.008 -7.303527 -1.164124 0.435580 + 15 H 1.0000 0 1.008 2.238328 -6.211861 -1.978025 + 16 H 1.0000 0 1.008 -0.633807 -6.442702 -0.117214 + 17 H 1.0000 0 1.008 2.437945 -6.284158 1.398492 + 18 H 1.0000 0 1.008 6.273037 2.290751 -2.060406 + 19 H 1.0000 0 1.008 6.491340 2.198910 1.311203 + 20 H 1.0000 0 1.008 -4.899147 3.093805 0.365724 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414137858179 0.00000000 0.00000000 + N 2 1 0 1.401463042904 116.90637910 0.00000000 + C 1 2 3 1.425853348950 127.36723952 0.05691260 + C 4 1 2 1.438807590103 110.40748989 359.92174247 + C 3 2 1 1.376271605039 119.87640418 359.94949748 + N 5 4 1 1.381741051383 131.03256526 179.93371313 + C 7 5 4 1.364986325344 106.72276388 180.14109448 + N 8 7 5 1.333702664198 112.82589719 0.00000000 + C 3 2 1 1.456641990710 118.22892553 180.03487742 + O 2 1 3 1.225657004127 121.64466667 180.01789559 + O 4 1 2 1.230710643492 123.07051018 179.92952564 + H 1 2 3 2.073203392920 145.64076276 179.59068668 + C 13 1 2 1.103938594934 42.29755976 0.54018426 + H 8 7 5 1.097481943205 122.19649745 180.01078899 + H 10 3 2 1.107640406850 110.37044150 300.68703685 + H 10 3 2 1.104255938623 107.72132999 180.22330436 + H 10 3 2 1.107756810244 110.41270922 59.80404129 + H 14 13 1 1.107503757956 110.58639595 120.37523970 + H 14 13 1 1.107323024511 110.67475097 239.65857296 + H 7 5 4 1.021072458560 124.82900275 0.17991023 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672333267568 0.00000000 0.00000000 + N 2 1 0 2.648381337900 116.90637910 0.00000000 + C 1 2 3 2.694472336650 127.36723952 0.05691260 + C 4 1 2 2.718952304702 110.40748989 359.92174247 + C 3 2 1 2.600776419416 119.87640418 359.94949748 + N 5 4 1 2.611112175111 131.03256526 179.93371313 + C 7 5 4 2.579450331448 106.72276388 180.14109448 + N 8 7 5 2.520332779415 112.82589719 0.00000000 + C 3 2 1 2.752654437611 118.22892553 180.03487742 + O 2 1 3 2.316156071922 121.64466667 180.01789559 + O 4 1 2 2.325706066302 123.07051018 179.92952564 + H 1 2 3 3.917786632535 145.64076276 179.59068668 + C 13 1 2 2.086141613090 42.29755976 0.54018426 + H 8 7 5 2.073940309581 122.19649745 180.01078899 + H 10 3 2 2.093137023811 110.37044150 300.68703685 + H 10 3 2 2.086741305754 107.72132999 180.22330436 + H 10 3 2 2.093356994348 110.41270922 59.80404129 + H 14 13 1 2.092878794825 110.58639595 120.37523970 + H 14 13 1 2.092537258111 110.67475097 239.65857296 + H 7 5 4 1.929547309568 124.82900275 0.17991023 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12H basis set group => 4 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 1449 +Number of shells ... 445 +Maximum angular momentum ... 4 +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 ... 7449 + # of shells in Aux-J ... 1667 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7449 + # of shells in Aux-JK ... 1667 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7449 + # of shells in Aux-C ... 1667 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445 + => 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 ... 99235 +Shell pairs after pre-screening ... 63608 +Total number of primitive shell pairs ... 189778 +Primitive shell pairs kept ... 94556 + la=0 lb=0: 8560 shell pairs + la=1 lb=0: 14452 shell pairs + la=1 lb=1: 6144 shell pairs + la=2 lb=0: 8959 shell pairs + la=2 lb=1: 7645 shell pairs + la=2 lb=2: 2413 shell pairs + la=3 lb=0: 4560 shell pairs + la=3 lb=1: 3940 shell pairs + la=3 lb=2: 2440 shell pairs + la=3 lb=3: 666 shell pairs + la=4 lb=0: 1419 shell pairs + la=4 lb=1: 1182 shell pairs + la=4 lb=2: 755 shell pairs + la=4 lb=3: 403 shell pairs + la=4 lb=4: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 1449 fit in memory +:Max Core in MB = 4096.00 + MB in use = 85.71 + MB left = 4010.29 + MB needed = 32.06 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.5 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 8.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.3 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 811.748816558200 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.056e-06 +Time for diagonalization ... 0.939 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.401 sec +Total time needed ... 3.229 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 +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 108693 +Total number of batches ... 1710 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5176 +Grids setup in 1.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 33.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 719.7 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 .... 7449 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1449 + Nuclear Repulsion ENuc .... 811.7488165582 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 ( 6.9 sec) +Making the grid ... done ( 0.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.8 sec) + promolecular density results + # of electrons = 93.996632677 + EX = -80.674547408 + EC = -3.193315730 + EX+EC = -83.867863138 +Transforming the Hamiltonian ... done ( 0.4 sec) +Diagonalizing the Hamiltonian ... done ( 1.1 sec) +Back transforming the eigenvectors ... done ( 0.2 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 14.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 16.5 sec +Maximum memory used throughout the entire GUESS-calculation: 349.5 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -640.2841120657419651 0.00e+00 3.26e-04 5.50e-02 3.04e-01 0.700 89.0 + 2 -640.4644695621132087 -1.80e-01 2.03e-04 1.82e-02 7.74e-02 0.700 79.9 + ***Turning on AO-DIIS*** + 3 -640.5109578178910397 -4.65e-02 9.66e-05 9.06e-03 3.32e-02 0.700 79.9 + 4 -640.5475877552639759 -3.66e-02 1.67e-04 1.87e-02 2.62e-02 0.000 78.1 + 5 -640.6334491976658683 -8.59e-02 5.35e-05 5.90e-03 9.32e-03 0.000 78.3 + 6 -640.6345245069173870 -1.08e-03 2.71e-05 3.38e-03 4.17e-03 0.000 75.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -640.6346327638016191 -1.08e-04 1.31e-05 1.68e-03 1.79e-03 72.5 + *** Restarting incremental Fock matrix formation *** + 8 -640.6346515675365936 -1.88e-05 1.08e-05 1.25e-03 1.33e-04 85.0 + 9 -640.6346516871917629 -1.20e-07 2.99e-06 3.26e-04 2.89e-04 66.4 + 10 -640.6346538951547700 -2.21e-06 3.70e-06 4.55e-04 1.50e-04 63.9 + 11 -640.6346528253016004 1.07e-06 1.03e-06 1.05e-04 2.10e-04 64.6 + 12 -640.6346541820253151 -1.36e-06 1.88e-06 2.07e-04 4.17e-05 61.0 + 13 -640.6346547289319915 -5.47e-07 6.45e-07 5.00e-05 4.76e-05 63.7 + 14 -640.6346543249212573 4.04e-07 6.80e-07 7.74e-05 1.69e-05 60.3 + 15 -640.6346540320023450 2.93e-07 3.52e-07 3.57e-05 2.91e-05 58.5 + 16 -640.6346547890811962 -7.57e-07 4.92e-07 5.57e-05 6.54e-06 59.1 + 17 -640.6346545929172862 1.96e-07 2.00e-07 2.11e-05 1.21e-05 59.2 + 18 -640.6346545687863454 2.41e-08 4.69e-07 4.18e-05 1.37e-06 62.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -640.63465457971870 Eh -17432.55521 eV + +Components: +Nuclear Repulsion : 811.74881655820036 Eh 22088.80827 eV +Electronic Energy : -1452.38347113791906 Eh -39521.36348 eV +One Electron Energy: -2482.50021410341424 Eh -67552.26512 eV +Two Electron Energy: 1030.11674296549518 Eh 28030.90164 eV + +Virial components: +Potential Energy : -1278.40753936634360 Eh -34787.23770 eV +Kinetic Energy : 637.77288478662490 Eh 17354.68249 eV +Virial Ratio : 2.00448712991938 + +DFT components: +N(Alpha) : 47.000069926370 electrons +N(Beta) : 47.000069926370 electrons +N(Total) : 94.000139852740 electrons +E(X) : -81.924270570354 Eh +E(C) : -3.189924780807 Eh +E(XC) : -85.114195351161 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.4131e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1805e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6923e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7874e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3675e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1622e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.732397 -509.7344 + 1 2.0000 -18.728688 -509.6335 + 2 2.0000 -14.073510 -382.9597 + 3 2.0000 -14.057337 -382.5196 + 4 2.0000 -14.049323 -382.3015 + 5 2.0000 -14.001778 -381.0078 + 6 2.0000 -10.020737 -272.6781 + 7 2.0000 -10.001967 -272.1673 + 8 2.0000 -9.975954 -271.4595 + 9 2.0000 -9.972320 -271.3606 + 10 2.0000 -9.939415 -270.4652 + 11 2.0000 -9.929170 -270.1865 + 12 2.0000 -9.917235 -269.8617 + 13 2.0000 -0.988179 -26.8897 + 14 2.0000 -0.965144 -26.2629 + 15 2.0000 -0.954999 -25.9869 + 16 2.0000 -0.894670 -24.3452 + 17 2.0000 -0.861078 -23.4311 + 18 2.0000 -0.824556 -22.4373 + 19 2.0000 -0.724422 -19.7125 + 20 2.0000 -0.669581 -18.2202 + 21 2.0000 -0.651040 -17.7157 + 22 2.0000 -0.603141 -16.4123 + 23 2.0000 -0.597691 -16.2640 + 24 2.0000 -0.574204 -15.6249 + 25 2.0000 -0.545855 -14.8535 + 26 2.0000 -0.496943 -13.5225 + 27 2.0000 -0.470370 -12.7994 + 28 2.0000 -0.457616 -12.4524 + 29 2.0000 -0.438491 -11.9320 + 30 2.0000 -0.415998 -11.3199 + 31 2.0000 -0.415810 -11.3148 + 32 2.0000 -0.409950 -11.1553 + 33 2.0000 -0.408460 -11.1148 + 34 2.0000 -0.390683 -10.6310 + 35 2.0000 -0.380559 -10.3555 + 36 2.0000 -0.359773 -9.7899 + 37 2.0000 -0.353328 -9.6145 + 38 2.0000 -0.348250 -9.4764 + 39 2.0000 -0.348067 -9.4714 + 40 2.0000 -0.307577 -8.3696 + 41 2.0000 -0.273721 -7.4483 + 42 2.0000 -0.265852 -7.2342 + 43 2.0000 -0.251388 -6.8406 + 44 2.0000 -0.241724 -6.5776 + 45 2.0000 -0.226324 -6.1586 + 46 2.0000 -0.205536 -5.5929 + 47 0.0000 -0.077221 -2.1013 + 48 0.0000 -0.028270 -0.7693 + 49 0.0000 -0.027469 -0.7475 + 50 0.0000 -0.020364 -0.5541 + 51 0.0000 -0.009790 -0.2664 + 52 0.0000 0.005214 0.1419 + 53 0.0000 0.015088 0.4106 + 54 0.0000 0.021443 0.5835 + 55 0.0000 0.025671 0.6985 + 56 0.0000 0.034230 0.9315 + 57 0.0000 0.046230 1.2580 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.247878 + 1 C : 0.533786 + 2 N : -0.202467 + 3 C : 0.426065 + 4 C : 0.016981 + 5 C : 0.213497 + 6 N : -0.184636 + 7 C : 0.074465 + 8 N : -0.370607 + 9 C : -0.219349 + 10 O : -0.448817 + 11 O : -0.486009 + 12 H : 0.121147 + 13 C : -0.239329 + 14 H : 0.129925 + 15 H : 0.127722 + 16 H : 0.117499 + 17 H : 0.126969 + 18 H : 0.129767 + 19 H : 0.130949 + 20 H : 0.250320 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.492532 s : 3.492532 + pz : 1.503069 p : 3.616362 + px : 1.082863 + py : 1.030430 + dz2 : 0.010679 d : 0.130465 + dxz : 0.023275 + dyz : 0.015927 + dx2y2 : 0.044614 + dxy : 0.035970 + f0 : 0.001382 f : 0.008060 + f+1 : 0.000872 + f-1 : 0.000876 + f+2 : 0.000700 + f-2 : 0.000792 + f+3 : 0.002421 + f-3 : 0.001018 + g0 : 0.000016 g : 0.000458 + g+1 : 0.000033 + g-1 : 0.000031 + g+2 : 0.000031 + g-2 : 0.000031 + g+3 : 0.000006 + g-3 : 0.000068 + g+4 : 0.000123 + g-4 : 0.000121 + + 1 C s : 2.951427 s : 2.951427 + pz : 0.854817 p : 2.276353 + px : 0.732824 + py : 0.688712 + dz2 : 0.008828 d : 0.216645 + dxz : 0.060852 + dyz : 0.038139 + dx2y2 : 0.057120 + dxy : 0.051707 + f0 : 0.002501 f : 0.020211 + f+1 : 0.001657 + f-1 : 0.001317 + f+2 : 0.002401 + f-2 : 0.002548 + f+3 : 0.006882 + f-3 : 0.002905 + g0 : 0.000054 g : 0.001578 + g+1 : 0.000162 + g-1 : 0.000102 + g+2 : 0.000117 + g-2 : 0.000123 + g+3 : 0.000023 + g-3 : 0.000199 + g+4 : 0.000409 + g-4 : 0.000390 + + 2 N s : 3.479412 s : 3.479412 + pz : 1.505894 p : 3.572184 + px : 1.042893 + py : 1.023398 + dz2 : 0.010476 d : 0.142022 + dxz : 0.020813 + dyz : 0.023311 + dx2y2 : 0.040407 + dxy : 0.047015 + f0 : 0.001447 f : 0.008353 + f+1 : 0.000885 + f-1 : 0.000908 + f+2 : 0.000778 + f-2 : 0.000776 + f+3 : 0.002505 + f-3 : 0.001054 + g0 : 0.000017 g : 0.000495 + g+1 : 0.000037 + g-1 : 0.000037 + g+2 : 0.000030 + g-2 : 0.000035 + g+3 : 0.000008 + g-3 : 0.000072 + g+4 : 0.000127 + g-4 : 0.000132 + + 3 C s : 3.010875 s : 3.010875 + pz : 0.825728 p : 2.372662 + px : 0.779751 + py : 0.767182 + dz2 : 0.007637 d : 0.172057 + dxz : 0.026507 + dyz : 0.056184 + dx2y2 : 0.012835 + dxy : 0.068894 + f0 : 0.002200 f : 0.016965 + f+1 : 0.001034 + f-1 : 0.001541 + f+2 : 0.002109 + f-2 : 0.001800 + f+3 : 0.005703 + f-3 : 0.002578 + g0 : 0.000044 g : 0.001376 + g+1 : 0.000056 + g-1 : 0.000162 + g+2 : 0.000110 + g-2 : 0.000087 + g+3 : 0.000011 + g-3 : 0.000188 + g+4 : 0.000346 + g-4 : 0.000372 + + 4 C s : 3.181908 s : 3.181908 + pz : 1.096696 p : 2.682199 + px : 0.724207 + py : 0.861296 + dz2 : 0.008434 d : 0.103304 + dxz : 0.040497 + dyz : 0.022826 + dx2y2 : 0.017719 + dxy : 0.013828 + f0 : 0.002381 f : 0.014866 + f+1 : 0.001554 + f-1 : 0.001026 + f+2 : 0.002236 + f-2 : 0.000799 + f+3 : 0.003910 + f-3 : 0.002959 + g0 : 0.000029 g : 0.000742 + g+1 : 0.000079 + g-1 : 0.000040 + g+2 : 0.000068 + g-2 : 0.000037 + g+3 : 0.000054 + g-3 : 0.000072 + g+4 : 0.000182 + g-4 : 0.000181 + + 5 C s : 3.104131 s : 3.104131 + pz : 0.949462 p : 2.536786 + px : 0.779535 + py : 0.807789 + dz2 : 0.005583 d : 0.127052 + dxz : 0.048280 + dyz : 0.029190 + dx2y2 : 0.032863 + dxy : 0.011137 + f0 : 0.002597 f : 0.017542 + f+1 : 0.001836 + f-1 : 0.001085 + f+2 : 0.002280 + f-2 : 0.001639 + f+3 : 0.005862 + f-3 : 0.002241 + g0 : 0.000035 g : 0.000993 + g+1 : 0.000115 + g-1 : 0.000064 + g+2 : 0.000074 + g-2 : 0.000069 + g+3 : 0.000013 + g-3 : 0.000138 + g+4 : 0.000236 + g-4 : 0.000249 + + 6 N s : 3.414373 s : 3.414373 + pz : 1.471226 p : 3.667691 + px : 1.098834 + py : 1.097632 + dz2 : 0.007458 d : 0.094510 + dxz : 0.028698 + dyz : 0.009424 + dx2y2 : 0.024112 + dxy : 0.024819 + f0 : 0.001209 f : 0.007582 + f+1 : 0.000810 + f-1 : 0.000979 + f+2 : 0.001034 + f-2 : 0.000593 + f+3 : 0.001004 + f-3 : 0.001953 + g0 : 0.000015 g : 0.000479 + g+1 : 0.000044 + g-1 : 0.000027 + g+2 : 0.000031 + g-2 : 0.000028 + g+3 : 0.000060 + g-3 : 0.000010 + g+4 : 0.000122 + g-4 : 0.000140 + + 7 C s : 3.070174 s : 3.070174 + pz : 0.941672 p : 2.685613 + px : 0.975366 + py : 0.768575 + dz2 : 0.004877 d : 0.154125 + dxz : 0.015506 + dyz : 0.040719 + dx2y2 : 0.065449 + dxy : 0.027573 + f0 : 0.002052 f : 0.014676 + f+1 : 0.001374 + f-1 : 0.001184 + f+2 : 0.000493 + f-2 : 0.002574 + f+3 : 0.003110 + f-3 : 0.003889 + g0 : 0.000034 g : 0.000947 + g+1 : 0.000044 + g-1 : 0.000101 + g+2 : 0.000062 + g-2 : 0.000088 + g+3 : 0.000106 + g-3 : 0.000026 + g+4 : 0.000234 + g-4 : 0.000252 + + 8 N s : 3.694427 s : 3.694427 + pz : 1.208537 p : 3.597073 + px : 1.015041 + py : 1.373495 + dz2 : 0.007675 d : 0.072502 + dxz : 0.015541 + dyz : 0.013670 + dx2y2 : 0.013481 + dxy : 0.022135 + f0 : 0.001031 f : 0.006222 + f+1 : 0.000606 + f-1 : 0.000463 + f+2 : 0.000313 + f-2 : 0.001247 + f+3 : 0.001307 + f-3 : 0.001255 + g0 : 0.000019 g : 0.000383 + g+1 : 0.000032 + g-1 : 0.000043 + g+2 : 0.000015 + g-2 : 0.000035 + g+3 : 0.000028 + g-3 : 0.000040 + g+4 : 0.000083 + g-4 : 0.000088 + + 9 C s : 3.306356 s : 3.306356 + pz : 1.063047 p : 2.816107 + px : 1.029084 + py : 0.723976 + dz2 : 0.011008 d : 0.088986 + dxz : 0.015694 + dyz : 0.029409 + dx2y2 : 0.015821 + dxy : 0.017053 + f0 : 0.000874 f : 0.007319 + f+1 : 0.000978 + f-1 : 0.000860 + f+2 : 0.001557 + f-2 : 0.000344 + f+3 : 0.001361 + f-3 : 0.001346 + g0 : 0.000054 g : 0.000581 + g+1 : 0.000069 + g-1 : 0.000065 + g+2 : 0.000087 + g-2 : 0.000067 + g+3 : 0.000002 + g-3 : 0.000054 + g+4 : 0.000086 + g-4 : 0.000097 + + 10 O s : 3.892885 s : 3.892885 + pz : 1.470849 p : 4.516169 + px : 1.367164 + py : 1.678156 + dz2 : 0.003698 d : 0.036553 + dxz : 0.012090 + dyz : 0.003016 + dx2y2 : 0.008655 + dxy : 0.009094 + f0 : 0.000410 f : 0.003000 + f+1 : 0.000214 + f-1 : 0.000089 + f+2 : 0.000374 + f-2 : 0.000490 + f+3 : 0.000884 + f-3 : 0.000539 + g0 : 0.000009 g : 0.000211 + g+1 : 0.000042 + g-1 : 0.000009 + g+2 : 0.000012 + g-2 : 0.000014 + g+3 : 0.000005 + g-3 : 0.000037 + g+4 : 0.000049 + g-4 : 0.000033 + + 11 O s : 3.899928 s : 3.899928 + pz : 1.460125 p : 4.545031 + px : 1.789263 + py : 1.295643 + dz2 : 0.003996 d : 0.037881 + dxz : 0.000392 + dyz : 0.014163 + dx2y2 : 0.010725 + dxy : 0.008604 + f0 : 0.000425 f : 0.002959 + f+1 : 0.000063 + f-1 : 0.000227 + f+2 : 0.000779 + f-2 : 0.000034 + f+3 : 0.000925 + f-3 : 0.000505 + g0 : 0.000008 g : 0.000211 + g+1 : 0.000000 + g-1 : 0.000051 + g+2 : 0.000017 + g-2 : 0.000008 + g+3 : 0.000002 + g-3 : 0.000039 + g+4 : 0.000033 + g-4 : 0.000052 + + 12 H s : 0.828863 s : 0.828863 + pz : 0.015018 p : 0.045309 + px : 0.018343 + py : 0.011947 + dz2 : 0.000267 d : 0.004645 + dxz : 0.000300 + dyz : 0.001608 + dx2y2 : 0.001010 + dxy : 0.001460 + f0 : 0.000006 f : 0.000036 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000009 + f-3 : 0.000005 + + 13 C s : 3.302378 s : 3.302378 + pz : 1.063427 p : 2.839376 + px : 0.822438 + py : 0.953511 + dz2 : 0.010682 d : 0.089630 + dxz : 0.036577 + dyz : 0.008040 + dx2y2 : 0.020223 + dxy : 0.014107 + f0 : 0.000818 f : 0.007363 + f+1 : 0.001158 + f-1 : 0.000695 + f+2 : 0.000409 + f-2 : 0.001441 + f+3 : 0.001635 + f-3 : 0.001205 + g0 : 0.000054 g : 0.000583 + g+1 : 0.000104 + g-1 : 0.000029 + g+2 : 0.000071 + g-2 : 0.000083 + g+3 : 0.000007 + g-3 : 0.000050 + g+4 : 0.000089 + g-4 : 0.000096 + + 14 H s : 0.827553 s : 0.827553 + pz : 0.016894 p : 0.038949 + px : 0.015539 + py : 0.006517 + dz2 : 0.000295 d : 0.003554 + dxz : 0.001320 + dyz : 0.000064 + dx2y2 : 0.000635 + dxy : 0.001240 + f0 : 0.000006 f : 0.000019 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000001 + f+3 : -0.000000 + f-3 : 0.000003 + + 15 H s : 0.829156 s : 0.829156 + pz : 0.014028 p : 0.038811 + px : 0.015231 + py : 0.009552 + dz2 : 0.001457 d : 0.004277 + dxz : 0.000938 + dyz : 0.000756 + dx2y2 : 0.000703 + dxy : 0.000423 + f0 : 0.000013 f : 0.000033 + f+1 : 0.000003 + f-1 : 0.000002 + f+2 : 0.000009 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000001 + + 16 H s : 0.837777 s : 0.837777 + pz : 0.014625 p : 0.040235 + px : 0.015821 + py : 0.009789 + dz2 : 0.000250 d : 0.004453 + dxz : 0.001643 + dyz : 0.000247 + dx2y2 : 0.001259 + dxy : 0.001055 + f0 : 0.000006 f : 0.000036 + f+1 : 0.000003 + f-1 : 0.000002 + f+2 : 0.000007 + f-2 : 0.000004 + f+3 : 0.000012 + f-3 : 0.000002 + + 17 H s : 0.829852 s : 0.829852 + pz : 0.014297 p : 0.038862 + px : 0.014999 + py : 0.009566 + dz2 : 0.001562 d : 0.004284 + dxz : 0.000704 + dyz : 0.000600 + dx2y2 : 0.000892 + dxy : 0.000525 + f0 : 0.000012 f : 0.000033 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000009 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000001 + + 18 H s : 0.827456 s : 0.827456 + pz : 0.013670 p : 0.038456 + px : 0.009286 + py : 0.015501 + dz2 : 0.001469 d : 0.004287 + dxz : 0.000621 + dyz : 0.001090 + dx2y2 : 0.000535 + dxy : 0.000572 + f0 : 0.000013 f : 0.000034 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000005 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000001 + + 19 H s : 0.826488 s : 0.826488 + pz : 0.013720 p : 0.038259 + px : 0.009013 + py : 0.015525 + dz2 : 0.001575 d : 0.004271 + dxz : 0.000418 + dyz : 0.000841 + dx2y2 : 0.000678 + dxy : 0.000760 + f0 : 0.000011 f : 0.000033 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 20 H s : 0.682963 s : 0.682963 + pz : 0.027529 p : 0.060370 + px : 0.014062 + py : 0.018779 + dz2 : 0.000527 d : 0.006253 + dxz : 0.000437 + dyz : 0.002177 + dx2y2 : 0.001603 + dxy : 0.001509 + f0 : 0.000020 f : 0.000094 + f+1 : 0.000004 + f-1 : 0.000010 + f+2 : 0.000014 + f-2 : 0.000017 + f+3 : 0.000008 + f-3 : 0.000021 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.234278 + 1 C : -0.555633 + 2 N : 0.225700 + 3 C : -0.494864 + 4 C : -0.122430 + 5 C : -0.282021 + 6 N : 0.465271 + 7 C : -0.070264 + 8 N : 0.222081 + 9 C : 0.276118 + 10 O : 0.229375 + 11 O : 0.212807 + 12 H : -0.080259 + 13 C : 0.265619 + 14 H : -0.076434 + 15 H : -0.060197 + 16 H : -0.068966 + 17 H : -0.060106 + 18 H : -0.062411 + 19 H : -0.062628 + 20 H : -0.135036 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.757513 s : 2.757513 + pz : 1.228834 p : 3.427469 + px : 1.099340 + py : 1.099294 + dz2 : 0.047117 d : 0.533625 + dxz : 0.084312 + dyz : 0.072931 + dx2y2 : 0.173405 + dxy : 0.155860 + f0 : 0.004163 f : 0.044514 + f+1 : 0.002857 + f-1 : 0.003123 + f+2 : 0.005288 + f-2 : 0.005706 + f+3 : 0.017549 + f-3 : 0.005828 + g0 : 0.000092 g : 0.002600 + g+1 : 0.000300 + g-1 : 0.000305 + g+2 : 0.000286 + g-2 : 0.000293 + g+3 : 0.000063 + g-3 : 0.000260 + g+4 : 0.000499 + g-4 : 0.000502 + + 1 C s : 2.570667 s : 2.570667 + pz : 0.748636 p : 2.594645 + px : 0.958114 + py : 0.887895 + dz2 : 0.094970 d : 1.190200 + dxz : 0.214943 + dyz : 0.153561 + dx2y2 : 0.370841 + dxy : 0.355885 + f0 : 0.009306 f : 0.186153 + f+1 : 0.013101 + f-1 : 0.009606 + f+2 : 0.024235 + f-2 : 0.026879 + f+3 : 0.068364 + f-3 : 0.034661 + g0 : 0.000580 g : 0.013969 + g+1 : 0.002471 + g-1 : 0.001316 + g+2 : 0.001596 + g-2 : 0.001582 + g+3 : 0.000154 + g-3 : 0.000920 + g+4 : 0.003111 + g-4 : 0.002240 + + 2 N s : 2.734552 s : 2.734552 + pz : 1.232910 p : 3.428517 + px : 1.115864 + py : 1.079743 + dz2 : 0.043837 d : 0.560098 + dxz : 0.086813 + dyz : 0.088087 + dx2y2 : 0.157695 + dxy : 0.183665 + f0 : 0.004792 f : 0.048287 + f+1 : 0.003238 + f-1 : 0.002820 + f+2 : 0.005945 + f-2 : 0.006769 + f+3 : 0.018522 + f-3 : 0.006202 + g0 : 0.000089 g : 0.002846 + g+1 : 0.000394 + g-1 : 0.000329 + g+2 : 0.000293 + g-2 : 0.000318 + g+3 : 0.000060 + g-3 : 0.000319 + g+4 : 0.000527 + g-4 : 0.000517 + + 3 C s : 2.589773 s : 2.589773 + pz : 0.732539 p : 2.619107 + px : 0.891377 + py : 0.995190 + dz2 : 0.084215 d : 1.116730 + dxz : 0.115431 + dyz : 0.226660 + dx2y2 : 0.282594 + dxy : 0.407831 + f0 : 0.008695 f : 0.156729 + f+1 : 0.006338 + f-1 : 0.013405 + f+2 : 0.025208 + f-2 : 0.015276 + f+3 : 0.059241 + f-3 : 0.028566 + g0 : 0.000473 g : 0.012526 + g+1 : 0.000645 + g-1 : 0.002567 + g+2 : 0.001262 + g-2 : 0.001436 + g+3 : 0.000082 + g-3 : 0.000939 + g+4 : 0.002045 + g-4 : 0.003077 + + 4 C s : 2.566272 s : 2.566272 + pz : 0.878623 p : 2.726341 + px : 0.880080 + py : 0.967638 + dz2 : 0.068448 d : 0.725625 + dxz : 0.132661 + dyz : 0.091720 + dx2y2 : 0.227020 + dxy : 0.205776 + f0 : 0.007201 f : 0.098437 + f+1 : 0.007920 + f-1 : 0.004928 + f+2 : 0.020414 + f-2 : 0.006345 + f+3 : 0.029878 + f-3 : 0.021751 + g0 : 0.000230 g : 0.005756 + g+1 : 0.000875 + g-1 : 0.000441 + g+2 : 0.000733 + g-2 : 0.000458 + g+3 : 0.000439 + g-3 : 0.000237 + g+4 : 0.001021 + g-4 : 0.001322 + + 5 C s : 2.558925 s : 2.558925 + pz : 0.792535 p : 2.655220 + px : 0.906178 + py : 0.956507 + dz2 : 0.079514 d : 0.930131 + dxz : 0.176690 + dyz : 0.128420 + dx2y2 : 0.262834 + dxy : 0.282673 + f0 : 0.007593 f : 0.129925 + f+1 : 0.010151 + f-1 : 0.005862 + f+2 : 0.019858 + f-2 : 0.017108 + f+3 : 0.048269 + f-3 : 0.021084 + g0 : 0.000311 g : 0.007821 + g+1 : 0.001347 + g-1 : 0.000747 + g+2 : 0.000841 + g-2 : 0.000853 + g+3 : 0.000139 + g-3 : 0.000505 + g+4 : 0.001749 + g-4 : 0.001331 + + 6 N s : 2.708720 s : 2.708720 + pz : 1.152976 p : 3.320693 + px : 1.076055 + py : 1.091662 + dz2 : 0.036358 d : 0.459228 + dxz : 0.101461 + dyz : 0.041017 + dx2y2 : 0.132553 + dxy : 0.147838 + f0 : 0.002489 f : 0.043513 + f+1 : 0.002429 + f-1 : 0.002879 + f+2 : 0.008348 + f-2 : 0.004935 + f+3 : 0.006516 + f-3 : 0.015915 + g0 : 0.000072 g : 0.002576 + g+1 : 0.000447 + g-1 : 0.000260 + g+2 : 0.000317 + g-2 : 0.000275 + g+3 : 0.000130 + g-3 : 0.000110 + g+4 : 0.000589 + g-4 : 0.000374 + + 7 C s : 2.595544 s : 2.595544 + pz : 0.777950 p : 2.619029 + px : 0.949021 + py : 0.892057 + dz2 : 0.060588 d : 0.739103 + dxz : 0.045739 + dyz : 0.161513 + dx2y2 : 0.284348 + dxy : 0.186915 + f0 : 0.006006 f : 0.109891 + f+1 : 0.006236 + f-1 : 0.007579 + f+2 : 0.004807 + f-2 : 0.024362 + f+3 : 0.026443 + f-3 : 0.034459 + g0 : 0.000269 g : 0.006696 + g+1 : 0.000398 + g-1 : 0.001348 + g+2 : 0.000695 + g-2 : 0.000936 + g+3 : 0.000355 + g-3 : 0.000130 + g+4 : 0.001137 + g-4 : 0.001429 + + 8 N s : 2.915944 s : 2.915944 + pz : 1.043455 p : 3.461263 + px : 1.089068 + py : 1.328740 + dz2 : 0.033175 d : 0.354145 + dxz : 0.080707 + dyz : 0.025564 + dx2y2 : 0.101497 + dxy : 0.113202 + f0 : 0.002694 f : 0.044084 + f+1 : 0.002728 + f-1 : 0.002158 + f+2 : 0.002060 + f-2 : 0.009700 + f+3 : 0.013344 + f-3 : 0.011400 + g0 : 0.000092 g : 0.002483 + g+1 : 0.000411 + g-1 : 0.000135 + g+2 : 0.000173 + g-2 : 0.000249 + g+3 : 0.000181 + g-3 : 0.000139 + g+4 : 0.000562 + g-4 : 0.000541 + + 9 C s : 2.535299 s : 2.535299 + pz : 0.950197 p : 2.680121 + px : 0.956826 + py : 0.773098 + dz2 : 0.069411 d : 0.447673 + dxz : 0.056852 + dyz : 0.116427 + dx2y2 : 0.108236 + dxy : 0.096747 + f0 : 0.006195 f : 0.058692 + f+1 : 0.005351 + f-1 : 0.008330 + f+2 : 0.011255 + f-2 : 0.003902 + f+3 : 0.010768 + f-3 : 0.012891 + g0 : 0.000097 g : 0.002097 + g+1 : 0.000004 + g-1 : 0.000451 + g+2 : 0.000215 + g-2 : 0.000133 + g+3 : 0.000028 + g-3 : 0.000322 + g+4 : 0.000368 + g-4 : 0.000479 + + 10 O s : 3.267353 s : 3.267353 + pz : 1.339222 p : 4.337615 + px : 1.470365 + py : 1.528028 + dz2 : 0.015509 d : 0.146669 + dxz : 0.032980 + dyz : 0.007812 + dx2y2 : 0.045795 + dxy : 0.044573 + f0 : 0.001753 f : 0.017346 + f+1 : 0.001724 + f-1 : 0.000663 + f+2 : 0.001553 + f-2 : 0.002030 + f+3 : 0.005938 + f-3 : 0.003684 + g0 : 0.000069 g : 0.001641 + g+1 : 0.000223 + g-1 : 0.000050 + g+2 : 0.000102 + g-2 : 0.000114 + g+3 : 0.000044 + g-3 : 0.000212 + g+4 : 0.000532 + g-4 : 0.000295 + + 11 O s : 3.279943 s : 3.279943 + pz : 1.328850 p : 4.341006 + px : 1.551588 + py : 1.460568 + dz2 : 0.015385 d : 0.147818 + dxz : 0.000618 + dyz : 0.036289 + dx2y2 : 0.045407 + dxy : 0.050119 + f0 : 0.001685 f : 0.016844 + f+1 : 0.000443 + f-1 : 0.001879 + f+2 : 0.002915 + f-2 : 0.000126 + f+3 : 0.006422 + f-3 : 0.003373 + g0 : 0.000060 g : 0.001582 + g+1 : 0.000003 + g-1 : 0.000252 + g+2 : 0.000130 + g-2 : 0.000081 + g+3 : 0.000018 + g-3 : 0.000198 + g+4 : 0.000276 + g-4 : 0.000564 + + 12 H s : 0.762579 s : 0.762579 + pz : 0.067385 p : 0.254621 + px : 0.080808 + py : 0.106428 + dz2 : 0.004589 d : 0.061423 + dxz : 0.002417 + dyz : 0.020721 + dx2y2 : 0.015568 + dxy : 0.018128 + f0 : 0.000231 f : 0.001635 + f+1 : 0.000040 + f-1 : 0.000187 + f+2 : 0.000269 + f-2 : 0.000141 + f+3 : 0.000411 + f-3 : 0.000357 + + 13 C s : 2.535194 s : 2.535194 + pz : 0.947425 p : 2.682343 + px : 0.826229 + py : 0.908688 + dz2 : 0.071321 d : 0.455712 + dxz : 0.143344 + dyz : 0.028139 + dx2y2 : 0.114468 + dxy : 0.098441 + f0 : 0.005979 f : 0.059040 + f+1 : 0.007758 + f-1 : 0.005951 + f+2 : 0.004067 + f-2 : 0.010836 + f+3 : 0.012044 + f-3 : 0.012405 + g0 : 0.000099 g : 0.002092 + g+1 : 0.000261 + g-1 : 0.000176 + g+2 : 0.000141 + g-2 : 0.000215 + g+3 : 0.000014 + g-3 : 0.000327 + g+4 : 0.000435 + g-4 : 0.000426 + + 14 H s : 0.807390 s : 0.807390 + pz : 0.065667 p : 0.211768 + px : 0.106970 + py : 0.039130 + dz2 : 0.004486 d : 0.055676 + dxz : 0.019801 + dyz : 0.000464 + dx2y2 : 0.013702 + dxy : 0.017223 + f0 : 0.000218 f : 0.001601 + f+1 : 0.000167 + f-1 : 0.000031 + f+2 : 0.000369 + f-2 : 0.000034 + f+3 : 0.000329 + f-3 : 0.000452 + + 15 H s : 0.775016 s : 0.775016 + pz : 0.098882 p : 0.224552 + px : 0.075912 + py : 0.049757 + dz2 : 0.019821 d : 0.059027 + dxz : 0.014638 + dyz : 0.012361 + dx2y2 : 0.007121 + dxy : 0.005086 + f0 : 0.000493 f : 0.001602 + f+1 : 0.000258 + f-1 : 0.000221 + f+2 : 0.000305 + f-2 : 0.000225 + f+3 : 0.000068 + f-3 : 0.000032 + + 16 H s : 0.767838 s : 0.767838 + pz : 0.067003 p : 0.239400 + px : 0.114682 + py : 0.057714 + dz2 : 0.004448 d : 0.060099 + dxz : 0.020504 + dyz : 0.002836 + dx2y2 : 0.016529 + dxy : 0.015782 + f0 : 0.000232 f : 0.001629 + f+1 : 0.000156 + f-1 : 0.000065 + f+2 : 0.000239 + f-2 : 0.000175 + f+3 : 0.000478 + f-3 : 0.000284 + + 17 H s : 0.775101 s : 0.775101 + pz : 0.093218 p : 0.224403 + px : 0.080466 + py : 0.050719 + dz2 : 0.019773 d : 0.059000 + dxz : 0.012423 + dyz : 0.010494 + dx2y2 : 0.009410 + dxy : 0.006900 + f0 : 0.000417 f : 0.001601 + f+1 : 0.000255 + f-1 : 0.000169 + f+2 : 0.000319 + f-2 : 0.000260 + f+3 : 0.000121 + f-3 : 0.000060 + + 18 H s : 0.775733 s : 0.775733 + pz : 0.099039 p : 0.225736 + px : 0.063192 + py : 0.063505 + dz2 : 0.019887 d : 0.059333 + dxz : 0.013707 + dyz : 0.013666 + dx2y2 : 0.005691 + dxy : 0.006382 + f0 : 0.000499 f : 0.001610 + f+1 : 0.000310 + f-1 : 0.000177 + f+2 : 0.000247 + f-2 : 0.000280 + f+3 : 0.000057 + f-3 : 0.000039 + + 19 H s : 0.775617 s : 0.775617 + pz : 0.092759 p : 0.226014 + px : 0.068654 + py : 0.064601 + dz2 : 0.019737 d : 0.059386 + dxz : 0.012076 + dyz : 0.010741 + dx2y2 : 0.007947 + dxy : 0.008885 + f0 : 0.000409 f : 0.001611 + f+1 : 0.000325 + f-1 : 0.000099 + f+2 : 0.000285 + f-2 : 0.000302 + f+3 : 0.000112 + f-3 : 0.000079 + + 20 H s : 0.702919 s : 0.702919 + pz : 0.104909 p : 0.318655 + px : 0.076385 + py : 0.137361 + dz2 : 0.008079 d : 0.108551 + dxz : 0.007317 + dyz : 0.035426 + dx2y2 : 0.029485 + dxy : 0.028244 + f0 : 0.000739 f : 0.004911 + f+1 : 0.000170 + f-1 : 0.000452 + f+2 : 0.000544 + f-2 : 0.000721 + f+3 : 0.000920 + f-3 : 0.001364 + + + + ***************************** + * 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 7.2479 7.0000 -0.2479 3.2811 3.2811 -0.0000 + 1 C 5.4662 6.0000 0.5338 4.0031 4.0031 -0.0000 + 2 N 7.2025 7.0000 -0.2025 3.2669 3.2669 -0.0000 + 3 C 5.5739 6.0000 0.4261 4.0456 4.0456 0.0000 + 4 C 5.9830 6.0000 0.0170 3.7235 3.7235 -0.0000 + 5 C 5.7865 6.0000 0.2135 3.9725 3.9725 -0.0000 + 6 N 7.1846 7.0000 -0.1846 3.4063 3.4063 -0.0000 + 7 C 5.9255 6.0000 0.0745 4.0634 4.0634 -0.0000 + 8 N 7.3706 7.0000 -0.3706 3.0302 3.0302 -0.0000 + 9 C 6.2193 6.0000 -0.2193 3.8851 3.8851 0.0000 + 10 O 8.4488 8.0000 -0.4488 2.0350 2.0350 -0.0000 + 11 O 8.4860 8.0000 -0.4860 2.0173 2.0173 -0.0000 + 12 H 0.8789 1.0000 0.1211 1.0191 1.0191 -0.0000 + 13 C 6.2393 6.0000 -0.2393 3.8913 3.8913 0.0000 + 14 H 0.8701 1.0000 0.1299 1.0177 1.0177 -0.0000 + 15 H 0.8723 1.0000 0.1277 1.0011 1.0011 -0.0000 + 16 H 0.8825 1.0000 0.1175 1.0136 1.0136 0.0000 + 17 H 0.8730 1.0000 0.1270 1.0013 1.0013 0.0000 + 18 H 0.8702 1.0000 0.1298 0.9981 0.9981 -0.0000 + 19 H 0.8691 1.0000 0.1309 0.9975 0.9975 -0.0000 + 20 H 0.7497 1.0000 0.2503 0.9911 0.9911 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0797 B( 0-N , 3-C ) : 1.0978 B( 0-N , 13-C ) : 0.9544 +B( 1-C , 2-N ) : 1.0861 B( 1-C , 10-O ) : 1.7898 B( 2-N , 5-C ) : 1.1383 +B( 2-N , 9-C ) : 0.9459 B( 3-C , 4-C ) : 1.1208 B( 3-C , 11-O ) : 1.7649 +B( 4-C , 5-C ) : 1.3967 B( 4-C , 6-N ) : 1.0925 B( 5-C , 8-N ) : 1.2918 +B( 6-N , 7-C ) : 1.3127 B( 6-N , 20-H ) : 0.9276 B( 7-C , 8-N ) : 1.5446 +B( 7-C , 14-H ) : 0.9693 B( 9-C , 15-H ) : 0.9641 B( 9-C , 16-H ) : 0.9695 +B( 9-C , 17-H ) : 0.9643 B( 12-H , 13-C ) : 0.9700 B( 13-C , 18-H ) : 0.9618 +B( 13-C , 19-H ) : 0.9612 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 22 min 4 sec + +Total time .... 1324.917 sec +Sum of individual times .... 1259.040 sec ( 95.0%) + +SCF preparation .... 0.515 sec ( 0.0%) +Fock matrix formation .... 1218.138 sec ( 91.9%) + Startup .... 0.429 sec ( 0.0% of F) + Split-RI-J .... 1056.545 sec ( 86.7% of F) + XC integration .... 219.853 sec ( 18.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 28.784 sec ( 13.1% of XC) + Density eval. .... 76.228 sec ( 34.7% of XC) + XC-Functional eval. .... 1.198 sec ( 0.5% of XC) + XC-Potential eval. .... 111.743 sec ( 50.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 2.688 sec ( 0.2%) +Total Energy calculation .... 0.730 sec ( 0.1%) +Population analysis .... 1.158 sec ( 0.1%) +Orbital Transformation .... 3.786 sec ( 0.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 17.105 sec ( 1.3%) +SOSCF solution .... 14.919 sec ( 1.1%) +Finished LeanSCF after 1325.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 777.2 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 8 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 8 nuclei) +Geometric perturbations ... NO ( 21 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.4234, -0.2956, -0.0460) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 9.6 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 5.3 sec) + +Property integrals calculated in 15.4 sec + +Maximum memory used throughout the entire PROPINT-calculation: 401.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -640.634654579719 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... 0.423387 -0.295569 -0.046007 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 perturbations) +Nucleus-orbit perturbations ... YES ( 15 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 15 +Total number of triplet perturbations ... 35 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 15 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.0927e-17 ( 2.2 sec 15/ 15 done) + +CP-SCF equations solved in 2.2 sec +Response densities calculated in 1.2 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 35 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5549e-01 ( 150.7 sec 0/ 35 done) + ITERATION 1: ||err||_max = 6.1722e-02 ( 152.8 sec 0/ 35 done) + ITERATION 2: ||err||_max = 1.2876e-02 ( 155.2 sec 0/ 35 done) + ITERATION 3: ||err||_max = 1.1369e-03 ( 151.3 sec 22/ 35 done) + ITERATION 4: ||err||_max = 1.7288e-04 ( 46.9 sec 34/ 35 done) + ITERATION 5: ||err||_max = 1.7252e-05 ( 3.7 sec 35/ 35 done) + +CP-SCF equations solved in 660.8 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1484.3 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +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 ... 0.423387 -0.295569 -0.046007 + +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 ... YES ( 8 nuclei, 10 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 : -640.6346545797186991 Eh +Basis : AO + X Y Z +Electronic contribution: -4.291496499 2.597490166 0.321165886 +Nuclear contribution : 2.965785338 -2.679143973 -0.237934473 + ----------------------------------------- +Total Dipole Moment : -1.325711161 -0.081653806 0.083231412 + ----------------------------------------- +Magnitude (a.u.) : 1.330828649 +Magnitude (Debye) : 3.382697599 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.039132 0.029323 0.016871 +Rotational constants in MHz : 1173.134327 879.083532 505.767867 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.326331 0.109315 -0.000098 +x,y,z [Debye]: 3.371267 0.277856 -0.000250 + + + +Dipole moment calculation done in 0.5 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 10 + ---- + Number of nuclear pairs to calculate DSO terms: 10 + Number of nuclear pairs to calculate PSO terms: 10 + Number of nuclear pairs to calculate FC terms: 10 + Number of nuclear pairs to calculate SD terms: 10 + Number of nuclear pairs to calculate SD/FC terms: 10 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 6.3 sec) + +Processing PSO nuclear pairs ... done ( 1.4 sec) +Processing SD/FC nuclear pairs ... done ( 2.4 sec) + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8180 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.7020 -7.8804 -1.9085 + -2.2572 -0.2618 1.8856 + -3.3255 10.7839 -2.3781 +Paramagnetic contribution to J (Hz): + 3.2429 6.5527 0.8579 + 1.4160 1.1480 -1.0038 + 2.2879 -9.3653 2.4782 +Fermi-contact contribution to J (Hz): + -11.8519 0.0000 0.0000 + 0.0000 -11.8519 0.0000 + 0.0000 0.0000 -11.8519 +Spin-dipolar contribution to J (Hz): + 0.0187 -0.3106 -0.2037 + 0.1667 0.6725 -0.7464 + -0.5221 0.2964 0.5291 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.9236 0.9002 2.4670 + 0.9002 -1.6786 1.2453 + 2.4670 1.2453 -1.2458 + +Total spin-spin coupling tensor J (Hz): + -9.3687 -0.7381 1.2128 + 0.2257 -11.9719 1.3808 + 0.9074 2.9602 -12.4685 + + Diagonalized JT*J matrix: + + J[12,18](DSO) -6.049 7.809 -8.102 iso= -2.114 + J[12,18](PSO) 4.779 -5.343 7.434 iso= 2.290 + J[12,18](FC) -11.852 -11.852 -11.852 iso= -11.852 + J[12,18](SD) -0.195 0.547 0.868 iso= 0.407 + J[12,18](SD/FC) 4.363 -1.438 -2.926 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) -8.954 -10.277 -14.578 iso= -11.270 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8188 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0605 -9.2883 1.4952 + -2.6492 0.3633 -1.4003 + 3.2339 -9.4995 -3.6635 +Paramagnetic contribution to J (Hz): + 2.8685 7.7384 -0.4937 + 1.6522 0.6343 0.6951 + -2.2172 8.3228 3.3838 +Fermi-contact contribution to J (Hz): + -11.7806 0.0000 0.0000 + 0.0000 -11.7806 0.0000 + 0.0000 0.0000 -11.7806 +Spin-dipolar contribution to J (Hz): + 0.1185 -0.3572 0.2386 + 0.2343 0.6453 0.7323 + 0.5883 -0.2474 0.4504 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.2249 0.8718 -2.8827 + 0.8718 -1.5376 -1.3991 + -2.8827 -1.3991 -0.6870 + +Total spin-spin coupling tensor J (Hz): + -9.6292 -1.0353 -1.6426 + 0.1092 -11.6753 -1.3721 + -1.2776 -2.8232 -12.2968 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -6.058 7.801 -8.105 iso= -2.120 + J[12,19](PSO) 4.788 -5.338 7.437 iso= 2.296 + J[12,19](FC) -11.781 -11.781 -11.781 iso= -11.781 + J[12,19](SD) -0.196 0.544 0.866 iso= 0.405 + J[12,19](SD/FC) 4.366 -1.435 -2.930 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) -8.881 -10.208 -14.512 iso= -11.200 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5106 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0738 0.1394 -0.0468 + -2.6854 -0.4803 0.1825 + -0.1134 0.0011 -0.8267 +Paramagnetic contribution to J (Hz): + 0.1627 -0.2596 0.0349 + 2.5775 0.4869 -0.1742 + 0.1019 0.0080 0.7773 +Fermi-contact contribution to J (Hz): + 0.0037 0.0000 0.0000 + 0.0000 0.0037 0.0000 + 0.0000 0.0000 0.0037 +Spin-dipolar contribution to J (Hz): + 0.0078 -0.0086 0.0004 + 0.0054 -0.0091 -0.0009 + 0.0006 -0.0000 0.0156 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0225 0.0027 -0.0003 + 0.0027 -0.0406 -0.0015 + -0.0003 -0.0015 0.0180 + +Total spin-spin coupling tensor J (Hz): + 0.1230 -0.1261 -0.0117 + -0.0998 -0.0395 0.0059 + -0.0112 0.0075 -0.0120 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -0.834 -1.550 1.003 iso= -0.460 + J[14,16](PSO) 0.784 1.476 -0.833 iso= 0.476 + J[14,16](FC) 0.004 0.004 0.004 iso= 0.004 + J[14,16](SD) 0.016 -0.005 0.003 iso= 0.005 + J[14,16](SD/FC) 0.018 -0.016 -0.002 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -0.013 -0.091 0.175 iso= 0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5879 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0542 -0.6821 0.0417 + 7.6634 2.2514 -0.4078 + 0.2106 0.1338 -2.2066 +Paramagnetic contribution to J (Hz): + 2.6509 1.6340 -0.0195 + -7.1052 -1.9141 0.3856 + -0.1961 -0.1816 1.8486 +Fermi-contact contribution to J (Hz): + 1.1644 0.0000 0.0000 + 0.0000 1.1644 0.0000 + 0.0000 0.0000 1.1644 +Spin-dipolar contribution to J (Hz): + 0.0654 -0.2770 -0.0127 + 0.2568 0.0092 -0.0156 + -0.0018 0.0190 -0.0417 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0069 -0.3000 0.0252 + -0.3000 -0.5004 -0.0006 + 0.0252 -0.0006 0.4935 + +Total spin-spin coupling tensor J (Hz): + 0.8335 0.3750 0.0347 + 0.5150 1.0106 -0.0384 + 0.0379 -0.0294 1.2583 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -4.199 -2.196 3.385 iso= -1.003 + J[14,20](PSO) 3.370 1.840 -2.624 iso= 0.862 + J[14,20](FC) 1.164 1.164 1.164 iso= 1.164 + J[14,20](SD) 0.051 -0.042 0.024 iso= 0.011 + J[14,20](SD/FC) 0.081 0.495 -0.576 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) 0.467 1.261 1.375 iso= 1.034 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8151 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3302 -2.5746 -10.5319 + 3.1277 -7.4380 -3.9003 + -2.7058 0.4231 -2.4263 +Paramagnetic contribution to J (Hz): + -1.9158 2.6714 8.7591 + -2.5212 6.4423 3.8646 + 1.3503 -0.1098 2.5251 +Fermi-contact contribution to J (Hz): + -12.1368 0.0000 0.0000 + 0.0000 -12.1368 0.0000 + 0.0000 0.0000 -12.1368 +Spin-dipolar contribution to J (Hz): + 0.4979 0.0626 -0.5533 + 0.5425 0.2101 0.2416 + 0.4406 0.6274 0.5182 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8439 -2.0022 0.5900 + -2.0022 1.9958 -2.7660 + 0.5900 -2.7660 -1.1523 + +Total spin-spin coupling tensor J (Hz): + -11.0684 -1.8427 -1.7361 + -0.8531 -10.9266 -2.5601 + -0.3249 -1.8252 -12.6721 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -6.091 7.670 -8.113 iso= -2.178 + J[15,16](PSO) 4.822 -5.226 7.455 iso= 2.351 + J[15,16](FC) -12.137 -12.137 -12.137 iso= -12.137 + J[15,16](SD) -0.201 0.557 0.871 iso= 0.409 + J[15,16](SD/FC) 4.385 -1.462 -2.923 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -9.221 -10.598 -14.848 iso= -11.556 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7903 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -7.0985 1.2429 5.1912 + 1.0439 -7.1098 -3.6192 + -3.3161 2.8280 8.2550 +Paramagnetic contribution to J (Hz): + 6.1619 -1.5523 -4.8019 + -1.3758 6.0066 3.2998 + 3.3328 -2.6297 -5.6597 +Fermi-contact contribution to J (Hz): + -13.9203 0.0000 0.0000 + 0.0000 -13.9203 0.0000 + 0.0000 0.0000 -13.9203 +Spin-dipolar contribution to J (Hz): + 0.5991 -0.5019 0.4144 + -0.5078 0.1189 -0.1853 + -0.4269 0.2212 0.6773 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2678 2.8027 0.0506 + 2.8027 2.6770 -0.0770 + 0.0506 -0.0770 -1.4094 + +Total spin-spin coupling tensor J (Hz): + -15.5255 1.9913 0.8542 + 1.9630 -12.2275 -0.5816 + -0.3596 0.3426 -12.0571 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -6.228 8.307 -8.032 iso= -1.984 + J[15,17](PSO) 4.908 -5.701 7.301 iso= 2.170 + J[15,17](FC) -13.920 -13.920 -13.920 iso= -13.920 + J[15,17](SD) -0.183 0.677 0.901 iso= 0.465 + J[15,17](SD/FC) 4.121 -1.406 -2.715 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -11.302 -12.043 -16.465 iso= -13.270 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9805 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5854 1.4731 0.6591 + -0.0140 0.6033 0.8576 + -0.2528 -1.0945 -0.8304 +Paramagnetic contribution to J (Hz): + 0.5601 -1.4114 -0.6538 + 0.0686 -0.5336 -0.8646 + 0.2613 1.0924 0.7677 +Fermi-contact contribution to J (Hz): + -0.0406 0.0000 0.0000 + 0.0000 -0.0406 0.0000 + 0.0000 0.0000 -0.0406 +Spin-dipolar contribution to J (Hz): + 0.0039 -0.0009 -0.0011 + -0.0013 0.0027 0.0003 + -0.0013 0.0008 0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0054 0.0057 0.0064 + 0.0057 0.0018 -0.0013 + 0.0064 -0.0013 0.0037 + +Total spin-spin coupling tensor J (Hz): + -0.0674 0.0666 0.0106 + 0.0590 0.0336 -0.0081 + 0.0136 -0.0026 -0.0981 + + Diagonalized JT*J matrix: + + J[15,18](DSO) 0.866 -0.563 -1.115 iso= -0.271 + J[15,18](PSO) -0.776 0.521 1.049 iso= 0.265 + J[15,18](FC) -0.041 -0.041 -0.041 iso= -0.041 + J[15,18](SD) 0.002 0.002 0.004 iso= 0.003 + J[15,18](SD/FC) 0.006 0.003 -0.009 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 0.057 -0.078 -0.111 iso= -0.044 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8146 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.8114 3.4555 1.9945 + -3.0448 -7.5700 -0.2760 + 9.5654 3.3222 -3.7616 +Paramagnetic contribution to J (Hz): + -3.0445 -2.9060 -0.8115 + 3.0304 6.5884 -0.0805 + -7.9893 -3.3941 3.4945 +Fermi-contact contribution to J (Hz): + -12.1615 0.0000 0.0000 + 0.0000 -12.1615 0.0000 + 0.0000 0.0000 -12.1615 +Spin-dipolar contribution to J (Hz): + 0.5143 0.5269 -0.4187 + -0.0348 0.2479 -0.6399 + 0.5517 -0.3178 0.4653 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.9937 -1.6237 -0.6655 + -1.6237 1.7518 3.1008 + -0.6655 3.1008 -0.7592 + +Total spin-spin coupling tensor J (Hz): + -10.8740 -0.5473 0.0988 + -1.6728 -11.1433 2.1045 + 1.4623 2.7111 -12.7225 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -6.100 7.770 -8.189 iso= -2.173 + J[16,17](PSO) 4.828 -5.302 7.512 iso= 2.346 + J[16,17](FC) -12.161 -12.161 -12.161 iso= -12.161 + J[16,17](SD) -0.202 0.557 0.873 iso= 0.409 + J[16,17](SD/FC) 4.385 -1.476 -2.910 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) -9.250 -10.614 -14.876 iso= -11.580 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9754 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6259 1.6362 -0.6252 + -0.1245 0.5911 -0.7944 + 0.2277 0.9526 -0.7673 +Paramagnetic contribution to J (Hz): + 0.5988 -1.5736 0.6180 + 0.1806 -0.5218 0.7998 + -0.2384 -0.9529 0.7067 +Fermi-contact contribution to J (Hz): + -0.0406 0.0000 0.0000 + 0.0000 -0.0406 0.0000 + 0.0000 0.0000 -0.0406 +Spin-dipolar contribution to J (Hz): + 0.0042 -0.0011 0.0007 + -0.0014 0.0027 0.0000 + 0.0010 -0.0007 0.0012 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0068 0.0064 -0.0051 + 0.0064 0.0017 -0.0002 + -0.0051 -0.0002 0.0051 + +Total spin-spin coupling tensor J (Hz): + -0.0703 0.0678 -0.0117 + 0.0611 0.0331 0.0052 + -0.0149 -0.0012 -0.0950 + + Diagonalized JT*J matrix: + + J[17,19](DSO) 0.867 -0.558 -1.111 iso= -0.267 + J[17,19](PSO) -0.777 0.516 1.045 iso= 0.261 + J[17,19](FC) -0.041 -0.041 -0.041 iso= -0.041 + J[17,19](SD) 0.002 0.002 0.004 iso= 0.003 + J[17,19](SD/FC) 0.006 0.003 -0.009 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 0.057 -0.078 -0.111 iso= -0.044 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7886 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -8.1095 0.2499 6.2454 + 0.3509 -6.0031 -1.8003 + -4.0810 0.9834 8.3569 +Paramagnetic contribution to J (Hz): + 7.4102 -0.4331 -5.7072 + -0.5149 4.6972 1.7143 + 3.9635 -1.0887 -5.7493 +Fermi-contact contribution to J (Hz): + -14.6414 0.0000 0.0000 + 0.0000 -14.6414 0.0000 + 0.0000 0.0000 -14.6414 +Spin-dipolar contribution to J (Hz): + 0.7716 -0.3665 0.4004 + -0.3711 -0.0726 -0.2098 + -0.4328 0.2168 0.6763 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.4523 2.5959 0.0722 + 2.5959 2.9105 -0.0498 + 0.0722 -0.0498 -1.4596 + +Total spin-spin coupling tensor J (Hz): + -16.0214 2.0462 1.0108 + 2.0608 -13.1094 -0.3457 + -0.4781 0.0617 -12.8170 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -6.201 8.427 -7.982 iso= -1.919 + J[18,19](PSO) 4.881 -5.805 7.282 iso= 2.119 + J[18,19](FC) -14.641 -14.641 -14.641 iso= -14.641 + J[18,19](SD) -0.196 0.675 0.896 iso= 0.458 + J[18,19](SD/FC) 4.109 -1.454 -2.656 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -12.048 -12.798 -17.101 iso= -13.983 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 12 H 14 H 15 H 16 H 17 H 18 H + 12 H 0.000 0.000 0.000 0.000 0.000 -11.270 + 14 H 0.000 0.000 0.000 0.024 0.000 0.000 + 15 H 0.000 0.000 0.000 -11.556 -13.270 -0.044 + 16 H 0.000 0.024 -11.556 0.000 -11.580 0.000 + 17 H 0.000 0.000 -13.270 -11.580 0.000 0.000 + 18 H -11.270 0.000 -0.044 0.000 0.000 0.000 + 19 H -11.200 0.000 0.000 0.000 -0.044 -13.983 + 20 H 0.000 1.034 0.000 0.000 0.000 0.000 + 19 H 20 H + 12 H -11.200 0.000 + 14 H 0.000 1.034 + 15 H 0.000 0.000 + 16 H 0.000 0.000 + 17 H -0.044 0.000 + 18 H -13.983 0.000 + 19 H 0.000 0.000 + 20 H 0.000 0.000 + +NMR spin-spin coupling calculation done in 10.2 sec + +Maximum memory used throughout the entire PROP-calculation: 407.5 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_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. 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 ... 2077.909 sec (= 34.632 min) +Startup calculation ... 33.239 sec (= 0.554 min) 1.6 % +SCF iterations ... 1341.830 sec (= 22.364 min) 64.6 % +Property integrals ... 17.507 sec (= 0.292 min) 0.8 % +SCF Response ... 672.341 sec (= 11.206 min) 32.4 % +Property calculations ... 12.991 sec (= 0.217 min) 0.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 34 minutes 38 seconds 388 msec diff --git a/Kaffee/theophylline/output b/Kaffee/theophylline/output new file mode 100644 index 0000000..0231376 --- /dev/null +++ b/Kaffee/theophylline/output @@ -0,0 +1,81 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm + User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 21 + +Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 4 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 12 4.03 9.00 + 14 7.98 1.00 + 14 7.97 1.00 + 15 4.19 9.00 + 20 9.50 1.00 + 20 9.49 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 163.77 1.00 + 3 165.26 1.00 + 4 120.73 1.00 + 5 160.99 1.00 + 7 145.80 1.00 + 9 40.42 1.00 + 13 37.60 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 109.1037 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 38.96 2.00 + 2 0.00 2.00 + 6 21.11 2.00 + 8 116.60 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value -15.3540 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 -0.00 5.00 + 11 26.83 5.00 + +----------------------------------------------------- +Total time ... 0.129 sec (= 0.002 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +