From 6ffc4248a4a155d3772ca9193acbf556ef1ea6f8 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 16 Jul 2026 14:07:38 +0200 Subject: [PATCH] Dateien nach "Vanilla/p-Coumaricacid" hochladen --- Vanilla/p-Coumaricacid/orca.nmrspec | 14 + Vanilla/p-Coumaricacid/orca_nmr.out | 2922 +++++++++ Vanilla/p-Coumaricacid/orca_opt.out | 8118 ++++++++++++++++++++++++++ Vanilla/p-Coumaricacid/orca_sscc.out | 2992 ++++++++++ Vanilla/p-Coumaricacid/output | 85 + 5 files changed, 14131 insertions(+) create mode 100644 Vanilla/p-Coumaricacid/orca.nmrspec create mode 100644 Vanilla/p-Coumaricacid/orca_nmr.out create mode 100644 Vanilla/p-Coumaricacid/orca_opt.out create mode 100644 Vanilla/p-Coumaricacid/orca_sscc.out create mode 100644 Vanilla/p-Coumaricacid/output diff --git a/Vanilla/p-Coumaricacid/orca.nmrspec b/Vanilla/p-Coumaricacid/orca.nmrspec new file mode 100644 index 0000000..f5288ca --- /dev/null +++ b/Vanilla/p-Coumaricacid/orca.nmrspec @@ -0,0 +1,14 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +NMREquiv +1 {6 11} end +2 {7 10} end +3 {15 19} end +4 {16 18} end +end #end equiv nucl block +END #essential end of input diff --git a/Vanilla/p-Coumaricacid/orca_nmr.out b/Vanilla/p-Coumaricacid/orca_nmr.out new file mode 100644 index 0000000..c3d1acb --- /dev/null +++ b/Vanilla/p-Coumaricacid/orca_nmr.out @@ -0,0 +1,2922 @@ + + ***************** + * 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 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Jul 16 12:04:57 2026 + * Host name: algochem-pc1 + * Process ID: 28217 + * Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid + *********************************** + + + +*************************************** +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> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.029043 -0.730186 -0.616464 + C -3.718406 0.366143 0.138622 + O -4.582360 1.092368 0.609104 + C -2.271726 0.570798 0.318475 + C -1.316835 -0.244249 -0.205724 + C 0.129340 -0.114854 -0.075006 + C 0.967308 -1.071494 -0.696265 + C 2.359603 -0.996461 -0.603228 + C 2.960124 0.051564 0.123306 + O 4.303683 0.183832 0.253670 + C 2.142143 1.018152 0.751586 + C 0.756603 0.931424 0.651039 + H -5.009091 -0.737467 -0.647627 + H -2.026800 1.455084 0.925423 + H -1.667274 -1.105349 -0.799644 + H 0.507896 -1.894202 -1.266241 + H 2.990745 -1.754257 -1.096281 + H 4.738834 -0.545140 -0.227237 + H 2.625491 1.829652 1.314393 + H 0.139767 1.694641 1.148098 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.613788 -1.379852 -1.164948 + 1 C 6.0000 0 12.011 -7.026769 0.691910 0.261958 + 2 O 8.0000 0 15.999 -8.659405 2.064276 1.151040 + 3 C 6.0000 0 12.011 -4.292940 1.078652 0.601831 + 4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762 + 5 C 6.0000 0 12.011 0.244417 -0.217043 -0.141741 + 6 C 6.0000 0 12.011 1.827947 -2.024830 -1.315750 + 7 C 6.0000 0 12.011 4.459003 -1.883038 -1.139936 + 8 C 6.0000 0 12.011 5.593824 0.097442 0.233015 + 9 O 8.0000 0 15.999 8.132782 0.347392 0.479367 + 10 C 6.0000 0 12.011 4.048064 1.924028 1.420292 + 11 C 6.0000 0 12.011 1.429772 1.760136 1.230285 + 12 H 1.0000 0 1.008 -9.465810 -1.393611 -1.223838 + 13 H 1.0000 0 1.008 -3.830097 2.749710 1.748796 + 14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108 + 15 H 1.0000 0 1.008 0.959784 -3.579523 -2.392849 + 16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671 + 17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429416 + 18 H 1.0000 0 1.008 4.961459 3.457541 2.483843 + 19 H 1.0000 0 1.008 0.264121 3.202407 2.169591 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366962870529 0.00000000 0.00000000 + O 2 1 0 1.222772496037 121.89125012 0.00000000 + C 2 1 3 1.472112017828 113.72231210 179.98787994 + C 4 2 1 1.360478969220 124.01382398 359.83455661 + C 5 4 2 1.457824540942 127.48447407 180.07400522 + C 6 5 4 1.415384472045 119.20678408 179.90740281 + C 7 6 5 1.397415901399 121.62508215 180.02637128 + C 8 7 6 1.409550823923 119.91502557 0.00000000 + O 9 8 7 1.356333433489 122.96131365 179.99466014 + C 9 8 7 1.413549092358 119.40494291 0.00000000 + C 11 9 8 1.391888119352 120.08721029 0.00000000 + H 1 2 3 0.980570358431 104.51510521 359.94996128 + H 4 2 1 1.100152875730 113.44874666 179.90909575 + H 5 4 2 1.103196115440 116.87817919 0.05926792 + H 7 6 5 1.101263129131 119.02049433 0.00000000 + H 8 7 6 1.102586170142 120.24153764 179.99674340 + H 10 9 8 0.975719279421 108.75663909 0.08054266 + H 11 9 8 1.099504096560 118.54260640 180.01559766 + H 12 11 9 1.100024767660 118.83683076 179.99554880 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.583185460539 0.00000000 0.00000000 + O 2 1 0 2.310705141602 121.89125012 0.00000000 + C 2 1 3 2.781888552149 113.72231210 179.98787994 + C 4 2 1 2.570932662786 124.01382398 359.83455661 + C 5 4 2 2.754889133691 127.48447407 180.07400522 + C 6 5 4 2.674689026369 119.20678408 179.90740281 + C 7 6 5 2.640733348831 121.62508215 180.02637128 + C 8 7 6 2.663665029058 119.91502557 0.00000000 + O 9 8 7 2.563098735576 122.96131365 179.99466014 + C 9 8 7 2.671220661409 119.40494291 0.00000000 + C 11 9 8 2.630287354634 120.08721029 0.00000000 + H 1 2 3 1.853009432476 104.51510521 359.94996128 + H 4 2 1 2.078987640575 113.44874666 179.90909575 + H 5 4 2 2.084738530187 116.87817919 0.05926792 + H 7 6 5 2.081085715443 119.02049433 0.00000000 + H 8 7 6 2.083585900618 120.24153764 179.99674340 + H 10 9 8 1.843842221693 108.75663909 0.08054266 + H 11 9 8 2.077761625624 118.54260640 180.01559766 + H 12 11 9 2.078745551408 118.83683076 179.99554880 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 20 +Number of basis functions ... 1128 +Number of shells ... 328 +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 ... 5035 + # of shells in Aux-J ... 1139 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5035 + # of shells in Aux-JK ... 1139 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5035 + # of shells in Aux-C ... 1139 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 328 + => 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 ... 53956 +Shell pairs after pre-screening ... 37851 +Total number of primitive shell pairs ... 136092 +Primitive shell pairs kept ... 68973 + la=0 lb=0: 3395 shell pairs + la=1 lb=0: 8709 shell pairs + la=1 lb=1: 5554 shell pairs + la=2 lb=0: 4368 shell pairs + la=2 lb=1: 5511 shell pairs + la=2 lb=2: 1410 shell pairs + la=3 lb=0: 2107 shell pairs + la=3 lb=1: 2604 shell pairs + la=3 lb=2: 1295 shell pairs + la=3 lb=3: 314 shell pairs + la=4 lb=0: 799 shell pairs + la=4 lb=1: 1000 shell pairs + la=4 lb=2: 505 shell pairs + la=4 lb=3: 229 shell pairs + la=4 lb=4: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 1128 fit in memory +:Max Core in MB = 4096.00 + MB in use = 56.13 + MB left = 4039.87 + MB needed = 19.43 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317773758867 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.186e-06 +Time for diagonalization ... 0.135 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.082 sec +Total time needed ... 0.226 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 ... 102879 +Total number of batches ... 1619 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5144 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 108.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 5035 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1128 + Nuclear Repulsion ENuc .... 613.3177737589 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 ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 85.995570458 + EX = -72.797885794 + EC = -2.868842950 + EX+EC = -75.666728744 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.9 sec +Maximum memory used throughout the entire GUESS-calculation: 100.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -573.5000420505363081 0.00e+00 1.20e-03 4.41e-02 2.83e-01 0.700 6.7 + 2 -573.6478321523183013 -1.48e-01 8.58e-04 2.82e-02 8.86e-02 0.700 6.9 + ***Turning on AO-DIIS*** + 3 -573.6968017785715119 -4.90e-02 5.42e-04 1.51e-02 2.58e-02 0.700 5.8 + 4 -573.7283076255192782 -3.15e-02 1.20e-03 3.14e-02 1.47e-02 0.000 5.2 + 5 -573.7997139684331387 -7.14e-02 1.69e-04 3.55e-03 6.60e-03 0.000 4.7 + 6 -573.8003220389504122 -6.08e-04 8.61e-05 2.28e-03 3.47e-03 0.000 6.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -573.8003695665018995 -4.75e-05 4.12e-05 1.07e-03 2.18e-03 5.1 + *** Restarting incremental Fock matrix formation *** + 8 -573.8003807321807699 -1.12e-05 3.20e-05 7.27e-04 1.52e-04 5.9 + 9 -573.8003764140481735 4.32e-06 8.70e-06 2.22e-04 3.75e-04 4.6 + 10 -573.8003826615353091 -6.25e-06 8.09e-06 1.80e-04 1.08e-04 4.8 + 11 -573.8003817657801164 8.96e-07 3.41e-06 7.66e-05 1.58e-04 4.8 + 12 -573.8003828815432144 -1.12e-06 2.70e-06 8.53e-05 3.43e-05 5.9 + 13 -573.8003828085987834 7.29e-08 1.33e-06 3.84e-05 8.97e-05 5.4 + 14 -573.8003829104171700 -1.02e-07 1.37e-06 3.16e-05 1.11e-05 5.0 + 15 -573.8003829026823723 7.73e-09 9.30e-07 3.10e-05 2.23e-05 4.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -573.80038290675463 Eh -15613.90221 eV + +Components: +Nuclear Repulsion : 613.31777375886725 Eh 16689.22509 eV +Electronic Energy : -1187.11815666562188 Eh -32303.12730 eV +One Electron Energy: -1996.08925007931180 Eh -54316.34988 eV +Two Electron Energy: 808.97109341368991 Eh 22013.22258 eV + +Virial components: +Potential Energy : -1145.01992586993538 Eh -31157.57620 eV +Kinetic Energy : 571.21954296318086 Eh 15543.67399 eV +Virial Ratio : 2.00451812262967 + +DFT components: +N(Alpha) : 43.000054849843 electrons +N(Beta) : 43.000054849843 electrons +N(Total) : 86.000109699686 electrons +E(X) : -74.785694489140 Eh +E(C) : -2.885521150419 Eh +E(XC) : -77.671215639559 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.7348e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0978e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.2971e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1779e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2337e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5689e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.940664 -515.4017 + 1 2.0000 -18.923180 -514.9259 + 2 2.0000 -18.863324 -513.2972 + 3 2.0000 -10.107508 -275.0393 + 4 2.0000 -10.074958 -274.1535 + 5 2.0000 -10.019819 -272.6531 + 6 2.0000 -10.018106 -272.6065 + 7 2.0000 -10.016085 -272.5515 + 8 2.0000 -10.015756 -272.5426 + 9 2.0000 -10.014925 -272.5200 + 10 2.0000 -10.010634 -272.4032 + 11 2.0000 -10.004481 -272.2358 + 12 2.0000 -1.024494 -27.8779 + 13 2.0000 -1.020417 -27.7670 + 14 2.0000 -0.936064 -25.4716 + 15 2.0000 -0.812126 -22.0991 + 16 2.0000 -0.750973 -20.4350 + 17 2.0000 -0.711815 -19.3695 + 18 2.0000 -0.694234 -18.8911 + 19 2.0000 -0.617605 -16.8059 + 20 2.0000 -0.589386 -16.0380 + 21 2.0000 -0.557840 -15.1796 + 22 2.0000 -0.535270 -14.5654 + 23 2.0000 -0.516912 -14.0659 + 24 2.0000 -0.466453 -12.6928 + 25 2.0000 -0.455287 -12.3890 + 26 2.0000 -0.430429 -11.7126 + 27 2.0000 -0.422824 -11.5056 + 28 2.0000 -0.409892 -11.1537 + 29 2.0000 -0.399173 -10.8620 + 30 2.0000 -0.397021 -10.8035 + 31 2.0000 -0.391249 -10.6464 + 32 2.0000 -0.379180 -10.3180 + 33 2.0000 -0.356326 -9.6961 + 34 2.0000 -0.344106 -9.3636 + 35 2.0000 -0.340300 -9.2600 + 36 2.0000 -0.335695 -9.1347 + 37 2.0000 -0.315433 -8.5834 + 38 2.0000 -0.278937 -7.5903 + 39 2.0000 -0.268579 -7.3084 + 40 2.0000 -0.250432 -6.8146 + 41 2.0000 -0.232333 -6.3221 + 42 2.0000 -0.206856 -5.6288 + 43 0.0000 -0.097360 -2.6493 + 44 0.0000 -0.057753 -1.5715 + 45 0.0000 -0.026123 -0.7108 + 46 0.0000 -0.019988 -0.5439 + 47 0.0000 -0.005394 -0.1468 + 48 0.0000 0.005053 0.1375 + 49 0.0000 0.006747 0.1836 + 50 0.0000 0.030116 0.8195 + 51 0.0000 0.036177 0.9844 + 52 0.0000 0.037016 1.0072 + 53 0.0000 0.047982 1.3057 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.369806 + 1 C : 0.495932 + 2 O : -0.440493 + 3 C : -0.292141 + 4 C : 0.048033 + 5 C : -0.030723 + 6 C : -0.076288 + 7 C : -0.201090 + 8 C : 0.270777 + 9 O : -0.321566 + 10 C : -0.199670 + 11 C : -0.055240 + 12 H : 0.286355 + 13 H : 0.091929 + 14 H : 0.095118 + 15 H : 0.106149 + 16 H : 0.091566 + 17 H : 0.265568 + 18 H : 0.127723 + 19 H : 0.107866 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.746874 s : 3.746874 + pz : 1.655071 p : 4.586687 + px : 1.382719 + py : 1.548897 + dz2 : 0.007608 d : 0.033191 + dxz : 0.002411 + dyz : 0.007247 + dx2y2 : 0.011951 + dxy : 0.003974 + f0 : 0.000271 f : 0.002793 + f+1 : 0.000276 + f-1 : 0.000625 + f+2 : 0.000499 + f-2 : 0.000402 + f+3 : 0.000503 + f-3 : 0.000217 + g0 : 0.000026 g : 0.000261 + g+1 : 0.000005 + g-1 : 0.000028 + g+2 : 0.000047 + g-2 : 0.000012 + g+3 : 0.000037 + g-3 : 0.000032 + g+4 : 0.000051 + g-4 : 0.000024 + + 1 C s : 3.051271 s : 3.051271 + pz : 0.732757 p : 2.199302 + px : 0.784471 + py : 0.682074 + dz2 : 0.037602 d : 0.235538 + dxz : 0.041795 + dyz : 0.045719 + dx2y2 : 0.062595 + dxy : 0.047826 + f0 : 0.000967 f : 0.016447 + f+1 : 0.001767 + f-1 : 0.002706 + f+2 : 0.002676 + f-2 : 0.002052 + f+3 : 0.002860 + f-3 : 0.003419 + g0 : 0.000141 g : 0.001511 + g+1 : 0.000076 + g-1 : 0.000115 + g+2 : 0.000092 + g-2 : 0.000184 + g+3 : 0.000205 + g-3 : 0.000237 + g+4 : 0.000225 + g-4 : 0.000236 + + 2 O s : 3.760355 s : 3.760355 + pz : 1.487421 p : 4.632118 + px : 1.589319 + py : 1.555378 + dz2 : 0.006812 d : 0.043404 + dxz : 0.009353 + dyz : 0.006368 + dx2y2 : 0.008396 + dxy : 0.012475 + f0 : 0.000417 f : 0.004245 + f+1 : 0.000504 + f-1 : 0.000342 + f+2 : 0.000324 + f-2 : 0.001017 + f+3 : 0.000772 + f-3 : 0.000869 + g0 : 0.000034 g : 0.000372 + g+1 : 0.000035 + g-1 : 0.000026 + g+2 : 0.000003 + g-2 : 0.000056 + g+3 : 0.000042 + g-3 : 0.000072 + g+4 : 0.000063 + g-4 : 0.000042 + + 3 C s : 3.306749 s : 3.306749 + pz : 1.012159 p : 2.896808 + px : 0.875551 + py : 1.009098 + dz2 : 0.011331 d : 0.080284 + dxz : 0.017603 + dyz : 0.008497 + dx2y2 : 0.024054 + dxy : 0.018799 + f0 : 0.001099 f : 0.007731 + f+1 : 0.000817 + f-1 : 0.000606 + f+2 : 0.001190 + f-2 : 0.001049 + f+3 : 0.001338 + f-3 : 0.001631 + g0 : 0.000049 g : 0.000569 + g+1 : 0.000048 + g-1 : 0.000016 + g+2 : 0.000026 + g-2 : 0.000059 + g+3 : 0.000080 + g-3 : 0.000082 + g+4 : 0.000103 + g-4 : 0.000106 + + 4 C s : 3.238702 s : 3.238702 + pz : 0.904630 p : 2.638510 + px : 0.800189 + py : 0.933691 + dz2 : 0.005526 d : 0.066183 + dxz : 0.023767 + dyz : 0.008640 + dx2y2 : 0.009118 + dxy : 0.019132 + f0 : 0.000997 f : 0.008002 + f+1 : 0.000898 + f-1 : 0.000576 + f+2 : 0.001292 + f-2 : 0.000942 + f+3 : 0.001383 + f-3 : 0.001914 + g0 : 0.000046 g : 0.000569 + g+1 : 0.000049 + g-1 : 0.000017 + g+2 : 0.000026 + g-2 : 0.000071 + g+3 : 0.000095 + g-3 : 0.000061 + g+4 : 0.000099 + g-4 : 0.000107 + + 5 C s : 3.353528 s : 3.353528 + pz : 0.920844 p : 2.574604 + px : 0.789757 + py : 0.864003 + dz2 : 0.019576 d : 0.090699 + dxz : 0.022979 + dyz : 0.004653 + dx2y2 : 0.021815 + dxy : 0.021677 + f0 : 0.000904 f : 0.011211 + f+1 : 0.001052 + f-1 : 0.001575 + f+2 : 0.001954 + f-2 : 0.001359 + f+3 : 0.001735 + f-3 : 0.002633 + g0 : 0.000045 g : 0.000679 + g+1 : 0.000052 + g-1 : 0.000035 + g+2 : 0.000036 + g-2 : 0.000094 + g+3 : 0.000118 + g-3 : 0.000073 + g+4 : 0.000112 + g-4 : 0.000115 + + 6 C s : 3.212278 s : 3.212278 + pz : 0.937961 p : 2.768962 + px : 0.878934 + py : 0.952068 + dz2 : 0.009161 d : 0.085555 + dxz : 0.027194 + dyz : 0.007988 + dx2y2 : 0.014042 + dxy : 0.027170 + f0 : 0.001113 f : 0.008911 + f+1 : 0.000934 + f-1 : 0.000855 + f+2 : 0.001625 + f-2 : 0.000872 + f+3 : 0.001390 + f-3 : 0.002123 + g0 : 0.000041 g : 0.000581 + g+1 : 0.000057 + g-1 : 0.000020 + g+2 : 0.000034 + g-2 : 0.000058 + g+3 : 0.000115 + g-3 : 0.000039 + g+4 : 0.000104 + g-4 : 0.000115 + + 7 C s : 3.243085 s : 3.243085 + pz : 0.987219 p : 2.880384 + px : 0.933847 + py : 0.959318 + dz2 : 0.009687 d : 0.068268 + dxz : 0.020566 + dyz : 0.005963 + dx2y2 : 0.007516 + dxy : 0.024536 + f0 : 0.001079 f : 0.008764 + f+1 : 0.000846 + f-1 : 0.001143 + f+2 : 0.001628 + f-2 : 0.000998 + f+3 : 0.001305 + f-3 : 0.001765 + g0 : 0.000033 g : 0.000588 + g+1 : 0.000059 + g-1 : 0.000032 + g+2 : 0.000049 + g-2 : 0.000046 + g+3 : 0.000114 + g-3 : 0.000041 + g+4 : 0.000109 + g-4 : 0.000105 + + 8 C s : 3.180948 s : 3.180948 + pz : 0.884649 p : 2.381631 + px : 0.650686 + py : 0.846296 + dz2 : 0.025033 d : 0.151263 + dxz : 0.044835 + dyz : 0.003916 + dx2y2 : 0.036338 + dxy : 0.041141 + f0 : 0.001597 f : 0.014384 + f+1 : 0.001017 + f-1 : 0.001739 + f+2 : 0.003017 + f-2 : 0.001384 + f+3 : 0.001337 + f-3 : 0.004293 + g0 : 0.000057 g : 0.000997 + g+1 : 0.000112 + g-1 : 0.000037 + g+2 : 0.000061 + g-2 : 0.000128 + g+3 : 0.000171 + g-3 : 0.000072 + g+4 : 0.000163 + g-4 : 0.000196 + + 9 O s : 3.714014 s : 3.714014 + pz : 1.689246 p : 4.568060 + px : 1.291742 + py : 1.587072 + dz2 : 0.003208 d : 0.036113 + dxz : 0.009827 + dyz : 0.005383 + dx2y2 : 0.007469 + dxy : 0.010226 + f0 : 0.000428 f : 0.003096 + f+1 : 0.000503 + f-1 : 0.000110 + f+2 : 0.000472 + f-2 : 0.000259 + f+3 : 0.000791 + f-3 : 0.000534 + g0 : 0.000024 g : 0.000283 + g+1 : 0.000032 + g-1 : 0.000011 + g+2 : 0.000031 + g-2 : 0.000011 + g+3 : 0.000048 + g-3 : 0.000003 + g+4 : 0.000069 + g-4 : 0.000054 + + 10 C s : 3.211577 s : 3.211577 + pz : 0.990957 p : 2.900213 + px : 0.918930 + py : 0.990326 + dz2 : 0.008342 d : 0.078538 + dxz : 0.023746 + dyz : 0.007929 + dx2y2 : 0.010651 + dxy : 0.027870 + f0 : 0.001171 f : 0.008743 + f+1 : 0.000957 + f-1 : 0.000876 + f+2 : 0.001541 + f-2 : 0.000891 + f+3 : 0.001380 + f-3 : 0.001926 + g0 : 0.000041 g : 0.000598 + g+1 : 0.000062 + g-1 : 0.000020 + g+2 : 0.000036 + g-2 : 0.000053 + g+3 : 0.000119 + g-3 : 0.000039 + g+4 : 0.000112 + g-4 : 0.000117 + + 11 C s : 3.225554 s : 3.225554 + pz : 0.923573 p : 2.741615 + px : 0.884443 + py : 0.933600 + dz2 : 0.011912 d : 0.078725 + dxz : 0.023852 + dyz : 0.004386 + dx2y2 : 0.010459 + dxy : 0.028115 + f0 : 0.001080 f : 0.008767 + f+1 : 0.000810 + f-1 : 0.001027 + f+2 : 0.001713 + f-2 : 0.000786 + f+3 : 0.001262 + f-3 : 0.002089 + g0 : 0.000032 g : 0.000580 + g+1 : 0.000060 + g-1 : 0.000029 + g+2 : 0.000046 + g-2 : 0.000047 + g+3 : 0.000115 + g-3 : 0.000040 + g+4 : 0.000104 + g-4 : 0.000107 + + 12 H s : 0.627527 s : 0.627527 + pz : 0.029681 p : 0.076677 + px : 0.021577 + py : 0.025419 + dz2 : 0.000473 d : 0.009113 + dxz : 0.003700 + dyz : 0.000301 + dx2y2 : 0.001300 + dxy : 0.003339 + f0 : 0.000025 f : 0.000327 + f+1 : 0.000072 + f-1 : 0.000005 + f+2 : 0.000046 + f-2 : 0.000002 + f+3 : 0.000117 + f-3 : 0.000061 + + 13 H s : 0.852070 s : 0.852070 + pz : 0.018219 p : 0.050291 + px : 0.013120 + py : 0.018953 + dz2 : 0.000983 d : 0.005623 + dxz : 0.000662 + dyz : 0.001562 + dx2y2 : 0.001115 + dxy : 0.001303 + f0 : 0.000016 f : 0.000086 + f+1 : 0.000001 + f-1 : 0.000007 + f+2 : 0.000035 + f-2 : 0.000011 + f+3 : 0.000009 + f-3 : 0.000007 + + 14 H s : 0.849376 s : 0.849376 + pz : 0.015913 p : 0.049636 + px : 0.016333 + py : 0.017389 + dz2 : 0.000902 d : 0.005785 + dxz : 0.000776 + dyz : 0.001438 + dx2y2 : 0.001282 + dxy : 0.001387 + f0 : 0.000016 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000004 + f+2 : 0.000022 + f-2 : 0.000024 + f+3 : 0.000017 + f-3 : 0.000001 + + 15 H s : 0.841692 s : 0.841692 + pz : 0.017196 p : 0.046953 + px : 0.012638 + py : 0.017119 + dz2 : 0.000811 d : 0.005123 + dxz : 0.000661 + dyz : 0.001356 + dx2y2 : 0.001197 + dxy : 0.001099 + f0 : 0.000017 f : 0.000082 + f+1 : 0.000000 + f-1 : 0.000002 + f+2 : 0.000011 + f-2 : 0.000034 + f+3 : 0.000021 + f-3 : -0.000003 + + 16 H s : 0.855390 s : 0.855390 + pz : 0.017930 p : 0.047819 + px : 0.012820 + py : 0.017069 + dz2 : 0.000789 d : 0.005142 + dxz : 0.000731 + dyz : 0.001203 + dx2y2 : 0.001263 + dxy : 0.001156 + f0 : 0.000019 f : 0.000083 + f+1 : -0.000001 + f-1 : 0.000000 + f+2 : 0.000000 + f-2 : 0.000040 + f+3 : 0.000021 + f-3 : 0.000003 + + 17 H s : 0.634715 s : 0.634715 + pz : 0.036016 p : 0.089710 + px : 0.020218 + py : 0.033476 + dz2 : 0.002334 d : 0.009675 + dxz : 0.001213 + dyz : 0.001928 + dx2y2 : 0.002966 + dxy : 0.001234 + f0 : 0.000043 f : 0.000332 + f+1 : 0.000019 + f-1 : 0.000045 + f+2 : 0.000035 + f-2 : 0.000093 + f+3 : 0.000062 + f-3 : 0.000035 + + 18 H s : 0.821390 s : 0.821390 + pz : 0.017156 p : 0.045729 + px : 0.010652 + py : 0.017921 + dz2 : 0.000784 d : 0.005075 + dxz : 0.000683 + dyz : 0.001389 + dx2y2 : 0.001140 + dxy : 0.001080 + f0 : 0.000018 f : 0.000082 + f+1 : 0.000000 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000037 + f+3 : 0.000022 + f-3 : -0.000004 + + 19 H s : 0.837421 s : 0.837421 + pz : 0.016239 p : 0.049366 + px : 0.016760 + py : 0.016367 + dz2 : 0.000757 d : 0.005263 + dxz : 0.000795 + dyz : 0.001172 + dx2y2 : 0.001288 + dxy : 0.001251 + f0 : 0.000019 f : 0.000083 + f+1 : -0.000001 + f-1 : -0.000000 + f+2 : -0.000001 + f-2 : 0.000042 + f+3 : 0.000022 + f-3 : 0.000002 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.575933 + 1 C : -0.618878 + 2 O : 0.241323 + 3 C : 0.086528 + 4 C : 0.105209 + 5 C : -0.102954 + 6 C : 0.104014 + 7 C : 0.090564 + 8 C : -0.250219 + 9 O : 0.600550 + 10 C : 0.105620 + 11 C : 0.111431 + 12 H : -0.323018 + 13 H : -0.074030 + 14 H : -0.062707 + 15 H : -0.063207 + 16 H : -0.074098 + 17 H : -0.321882 + 18 H : -0.064916 + 19 H : -0.065261 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.024915 s : 3.024915 + pz : 1.448772 p : 4.198589 + px : 1.333085 + py : 1.416732 + dz2 : 0.029618 d : 0.179559 + dxz : 0.018663 + dyz : 0.040937 + dx2y2 : 0.055657 + dxy : 0.034685 + f0 : 0.001108 f : 0.019709 + f+1 : 0.001750 + f-1 : 0.003017 + f+2 : 0.003491 + f-2 : 0.002579 + f+3 : 0.004787 + f-3 : 0.002976 + g0 : 0.000129 g : 0.001294 + g+1 : 0.000096 + g-1 : 0.000145 + g+2 : 0.000192 + g-2 : 0.000059 + g+3 : 0.000173 + g-3 : 0.000200 + g+4 : 0.000203 + g-4 : 0.000096 + + 1 C s : 2.569137 s : 2.569137 + pz : 0.766338 p : 2.615397 + px : 1.001811 + py : 0.847247 + dz2 : 0.178737 d : 1.219263 + dxz : 0.200310 + dyz : 0.217915 + dx2y2 : 0.348560 + dxy : 0.273741 + f0 : 0.015517 f : 0.199870 + f+1 : 0.021119 + f-1 : 0.019075 + f+2 : 0.029431 + f-2 : 0.032838 + f+3 : 0.040071 + f-3 : 0.041818 + g0 : 0.002089 g : 0.015211 + g+1 : 0.001036 + g-1 : 0.001520 + g+2 : 0.000747 + g-2 : 0.001685 + g+3 : 0.002119 + g-3 : 0.002599 + g+4 : 0.001581 + g-4 : 0.001835 + + 2 O s : 3.248289 s : 3.248289 + pz : 1.367134 p : 4.343803 + px : 1.524888 + py : 1.451781 + dz2 : 0.019103 d : 0.146005 + dxz : 0.024883 + dyz : 0.023801 + dx2y2 : 0.040263 + dxy : 0.037954 + f0 : 0.001514 f : 0.018739 + f+1 : 0.002045 + f-1 : 0.001457 + f+2 : 0.002113 + f-2 : 0.003867 + f+3 : 0.003765 + f-3 : 0.003978 + g0 : 0.000147 g : 0.001842 + g+1 : 0.000136 + g-1 : 0.000107 + g+2 : 0.000015 + g-2 : 0.000254 + g+3 : 0.000304 + g-3 : 0.000291 + g+4 : 0.000257 + g-4 : 0.000330 + + 3 C s : 2.561215 s : 2.561215 + pz : 0.870973 p : 2.795791 + px : 0.982058 + py : 0.942760 + dz2 : 0.049729 d : 0.501947 + dxz : 0.090925 + dyz : 0.073371 + dx2y2 : 0.167567 + dxy : 0.120356 + f0 : 0.004940 f : 0.051598 + f+1 : 0.006671 + f-1 : 0.001881 + f+2 : 0.008457 + f-2 : 0.006391 + f+3 : 0.011331 + f-3 : 0.011927 + g0 : 0.000383 g : 0.002921 + g+1 : 0.000337 + g-1 : 0.000152 + g+2 : 0.000144 + g-2 : 0.000231 + g+3 : 0.000413 + g-3 : 0.000391 + g+4 : 0.000383 + g-4 : 0.000486 + + 4 C s : 2.553302 s : 2.553302 + pz : 0.813206 p : 2.725489 + px : 0.996575 + py : 0.915707 + dz2 : 0.050367 d : 0.557965 + dxz : 0.128509 + dyz : 0.067602 + dx2y2 : 0.161632 + dxy : 0.149855 + f0 : 0.005111 f : 0.055053 + f+1 : 0.007603 + f-1 : 0.001974 + f+2 : 0.008495 + f-2 : 0.006944 + f+3 : 0.011591 + f-3 : 0.013336 + g0 : 0.000376 g : 0.002983 + g+1 : 0.000391 + g-1 : 0.000144 + g+2 : 0.000110 + g-2 : 0.000309 + g+3 : 0.000502 + g-3 : 0.000263 + g+4 : 0.000347 + g-4 : 0.000541 + + 5 C s : 2.544782 s : 2.544782 + pz : 0.868976 p : 2.785618 + px : 0.976136 + py : 0.940506 + dz2 : 0.094792 d : 0.697151 + dxz : 0.132007 + dyz : 0.099987 + dx2y2 : 0.188668 + dxy : 0.181697 + f0 : 0.005792 f : 0.072028 + f+1 : 0.007910 + f-1 : 0.005965 + f+2 : 0.012708 + f-2 : 0.009032 + f+3 : 0.011173 + f-3 : 0.019447 + g0 : 0.000390 g : 0.003375 + g+1 : 0.000364 + g-1 : 0.000205 + g+2 : 0.000148 + g-2 : 0.000360 + g+3 : 0.000504 + g-3 : 0.000487 + g+4 : 0.000456 + g-4 : 0.000460 + + 6 C s : 2.547971 s : 2.547971 + pz : 0.826574 p : 2.733476 + px : 0.998667 + py : 0.908236 + dz2 : 0.051298 d : 0.554729 + dxz : 0.129364 + dyz : 0.067509 + dx2y2 : 0.144124 + dxy : 0.162435 + f0 : 0.005859 f : 0.056876 + f+1 : 0.006565 + f-1 : 0.003246 + f+2 : 0.009628 + f-2 : 0.006502 + f+3 : 0.009898 + f-3 : 0.015178 + g0 : 0.000324 g : 0.002934 + g+1 : 0.000383 + g-1 : 0.000161 + g+2 : 0.000127 + g-2 : 0.000340 + g+3 : 0.000560 + g-3 : 0.000222 + g+4 : 0.000319 + g-4 : 0.000498 + + 7 C s : 2.549668 s : 2.549668 + pz : 0.866651 p : 2.780677 + px : 0.991988 + py : 0.922037 + dz2 : 0.056242 d : 0.520628 + dxz : 0.113444 + dyz : 0.066339 + dx2y2 : 0.121298 + dxy : 0.163305 + f0 : 0.006263 f : 0.055526 + f+1 : 0.005004 + f-1 : 0.004341 + f+2 : 0.009719 + f-2 : 0.006727 + f+3 : 0.009000 + f-3 : 0.014473 + g0 : 0.000283 g : 0.002937 + g+1 : 0.000391 + g-1 : 0.000230 + g+2 : 0.000187 + g-2 : 0.000245 + g+3 : 0.000524 + g-3 : 0.000290 + g+4 : 0.000406 + g-4 : 0.000381 + + 8 C s : 2.546279 s : 2.546279 + pz : 0.855545 p : 2.656298 + px : 0.846451 + py : 0.954303 + dz2 : 0.118593 d : 0.912234 + dxz : 0.208256 + dyz : 0.099781 + dx2y2 : 0.239615 + dxy : 0.245989 + f0 : 0.012666 f : 0.127470 + f+1 : 0.014546 + f-1 : 0.007309 + f+2 : 0.024726 + f-2 : 0.009404 + f+3 : 0.020458 + f-3 : 0.038362 + g0 : 0.000719 g : 0.007937 + g+1 : 0.001186 + g-1 : 0.000220 + g+2 : 0.000630 + g-2 : 0.000714 + g+3 : 0.001120 + g-3 : 0.000563 + g+4 : 0.001282 + g-4 : 0.001503 + + 9 O s : 3.009652 s : 3.009652 + pz : 1.471011 p : 4.174964 + px : 1.268400 + py : 1.435553 + dz2 : 0.016188 d : 0.192992 + dxz : 0.052093 + dyz : 0.012810 + dx2y2 : 0.047636 + dxy : 0.064264 + f0 : 0.002068 f : 0.020442 + f+1 : 0.001831 + f-1 : 0.000900 + f+2 : 0.004199 + f-2 : 0.002237 + f+3 : 0.004077 + f-3 : 0.005130 + g0 : 0.000121 g : 0.001400 + g+1 : 0.000249 + g-1 : 0.000070 + g+2 : 0.000081 + g-2 : 0.000100 + g+3 : 0.000234 + g-3 : 0.000099 + g+4 : 0.000123 + g-4 : 0.000323 + + 10 C s : 2.549689 s : 2.549689 + pz : 0.851954 p : 2.766503 + px : 0.998243 + py : 0.916307 + dz2 : 0.049399 d : 0.519680 + dxz : 0.116719 + dyz : 0.063878 + dx2y2 : 0.130164 + dxy : 0.159521 + f0 : 0.005824 f : 0.055549 + f+1 : 0.006275 + f-1 : 0.003277 + f+2 : 0.009065 + f-2 : 0.006788 + f+3 : 0.009913 + f-3 : 0.014405 + g0 : 0.000314 g : 0.002959 + g+1 : 0.000390 + g-1 : 0.000174 + g+2 : 0.000141 + g-2 : 0.000320 + g+3 : 0.000560 + g-3 : 0.000202 + g+4 : 0.000356 + g-4 : 0.000501 + + 11 C s : 2.546103 s : 2.546103 + pz : 0.826895 p : 2.735997 + px : 0.999191 + py : 0.909911 + dz2 : 0.058976 d : 0.546795 + dxz : 0.123190 + dyz : 0.066861 + dx2y2 : 0.127332 + dxy : 0.170435 + f0 : 0.006307 f : 0.056744 + f+1 : 0.005018 + f-1 : 0.004319 + f+2 : 0.010110 + f-2 : 0.006656 + f+3 : 0.009051 + f-3 : 0.015284 + g0 : 0.000290 g : 0.002930 + g+1 : 0.000388 + g-1 : 0.000217 + g+2 : 0.000177 + g-2 : 0.000260 + g+3 : 0.000519 + g-3 : 0.000305 + g+4 : 0.000395 + g-4 : 0.000378 + + 12 H s : 0.652737 s : 0.652737 + pz : 0.118259 p : 0.470088 + px : 0.239654 + py : 0.112175 + dz2 : 0.016553 d : 0.189624 + dxz : 0.061554 + dyz : 0.001539 + dx2y2 : 0.049567 + dxy : 0.060411 + f0 : 0.001345 f : 0.010569 + f+1 : 0.001324 + f-1 : 0.000209 + f+2 : 0.002262 + f-2 : 0.000034 + f+3 : 0.002196 + f-3 : 0.003199 + + 13 H s : 0.767099 s : 0.767099 + pz : 0.081527 p : 0.240172 + px : 0.058177 + py : 0.100468 + dz2 : 0.013096 d : 0.065033 + dxz : 0.007312 + dyz : 0.016583 + dx2y2 : 0.013490 + dxy : 0.014552 + f0 : 0.000135 f : 0.001727 + f+1 : 0.000040 + f-1 : 0.000460 + f+2 : 0.000305 + f-2 : 0.000309 + f+3 : 0.000231 + f-3 : 0.000247 + + 14 H s : 0.755019 s : 0.755019 + pz : 0.075450 p : 0.241273 + px : 0.068393 + py : 0.097430 + dz2 : 0.011498 d : 0.064726 + dxz : 0.007876 + dyz : 0.016042 + dx2y2 : 0.014701 + dxy : 0.014608 + f0 : 0.000127 f : 0.001689 + f+1 : 0.000060 + f-1 : 0.000376 + f+2 : 0.000310 + f-2 : 0.000316 + f+3 : 0.000220 + f-3 : 0.000281 + + 15 H s : 0.767317 s : 0.767317 + pz : 0.076691 p : 0.231046 + px : 0.062553 + py : 0.091803 + dz2 : 0.011225 d : 0.063149 + dxz : 0.008393 + dyz : 0.014642 + dx2y2 : 0.015140 + dxy : 0.013749 + f0 : 0.000116 f : 0.001695 + f+1 : 0.000113 + f-1 : 0.000339 + f+2 : 0.000302 + f-2 : 0.000301 + f+3 : 0.000218 + f-3 : 0.000306 + + 16 H s : 0.773434 s : 0.773434 + pz : 0.076506 p : 0.235016 + px : 0.071161 + py : 0.087350 + dz2 : 0.010712 d : 0.063942 + dxz : 0.009727 + dyz : 0.012526 + dx2y2 : 0.017045 + dxy : 0.013933 + f0 : 0.000106 f : 0.001705 + f+1 : 0.000189 + f-1 : 0.000270 + f+2 : 0.000240 + f-2 : 0.000299 + f+3 : 0.000272 + f-3 : 0.000329 + + 17 H s : 0.647559 s : 0.647559 + pz : 0.163029 p : 0.475893 + px : 0.109691 + py : 0.203173 + dz2 : 0.036592 d : 0.187732 + dxz : 0.022707 + dyz : 0.044861 + dx2y2 : 0.048959 + dxy : 0.034613 + f0 : 0.000705 f : 0.010698 + f+1 : 0.000923 + f-1 : 0.002379 + f+2 : 0.001634 + f-2 : 0.001783 + f+3 : 0.001455 + f-3 : 0.001820 + + 18 H s : 0.769588 s : 0.769588 + pz : 0.077462 p : 0.229794 + px : 0.061423 + py : 0.090909 + dz2 : 0.011662 d : 0.063817 + dxz : 0.008743 + dyz : 0.014451 + dx2y2 : 0.015176 + dxy : 0.013785 + f0 : 0.000115 f : 0.001718 + f+1 : 0.000131 + f-1 : 0.000347 + f+2 : 0.000293 + f-2 : 0.000303 + f+3 : 0.000225 + f-3 : 0.000303 + + 19 H s : 0.764144 s : 0.764144 + pz : 0.071167 p : 0.236038 + px : 0.078854 + py : 0.086017 + dz2 : 0.010048 d : 0.063379 + dxz : 0.009530 + dyz : 0.012636 + dx2y2 : 0.016997 + dxy : 0.014167 + f0 : 0.000109 f : 0.001700 + f+1 : 0.000174 + f-1 : 0.000256 + f+2 : 0.000249 + f-2 : 0.000306 + f+3 : 0.000269 + f-3 : 0.000337 + + + + ***************************** + * 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 O 8.3698 8.0000 -0.3698 2.1068 2.1068 0.0000 + 1 C 5.5041 6.0000 0.4959 4.1212 4.1212 -0.0000 + 2 O 8.4405 8.0000 -0.4405 2.0900 2.0900 0.0000 + 3 C 6.2921 6.0000 -0.2921 3.8660 3.8660 -0.0000 + 4 C 5.9520 6.0000 0.0480 3.7023 3.7023 -0.0000 + 5 C 6.0307 6.0000 -0.0307 3.5987 3.5987 0.0000 + 6 C 6.0763 6.0000 -0.0763 3.8740 3.8740 0.0000 + 7 C 6.2011 6.0000 -0.2011 3.9056 3.9056 0.0000 + 8 C 5.7292 6.0000 0.2708 3.8080 3.8080 -0.0000 + 9 O 8.3216 8.0000 -0.3216 2.1509 2.1509 -0.0000 + 10 C 6.1997 6.0000 -0.1997 3.8834 3.8834 0.0000 + 11 C 6.0552 6.0000 -0.0552 3.8103 3.8103 -0.0000 + 12 H 0.7136 1.0000 0.2864 0.9928 0.9928 0.0000 + 13 H 0.9081 1.0000 0.0919 1.0506 1.0506 0.0000 + 14 H 0.9049 1.0000 0.0951 1.0325 1.0325 -0.0000 + 15 H 0.8939 1.0000 0.1061 1.0176 1.0176 0.0000 + 16 H 0.9084 1.0000 0.0916 1.0315 1.0315 0.0000 + 17 H 0.7344 1.0000 0.2656 1.0152 1.0152 -0.0000 + 18 H 0.8723 1.0000 0.1277 1.0381 1.0381 0.0000 + 19 H 0.8921 1.0000 0.1079 1.0238 1.0238 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1155 B( 0-O , 12-H ) : 0.9095 B( 1-C , 2-O ) : 1.8952 +B( 1-C , 3-C ) : 1.0778 B( 3-C , 4-C ) : 1.5896 B( 3-C , 13-H ) : 1.0421 +B( 4-C , 5-C ) : 0.9971 B( 4-C , 14-H ) : 1.0322 B( 5-C , 6-C ) : 1.2702 +B( 5-C , 11-C ) : 1.2104 B( 6-C , 7-C ) : 1.4182 B( 6-C , 15-H ) : 1.0236 +B( 7-C , 8-C ) : 1.3361 B( 7-C , 16-H ) : 1.0212 B( 8-C , 9-O ) : 1.0908 +B( 8-C , 10-C ) : 1.2934 B( 9-O , 17-H ) : 0.9615 B( 10-C , 11-C ) : 1.4399 +B( 10-C , 18-H ) : 1.0240 B( 11-C , 19-H ) : 1.0251 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 27 sec + +Total time .... 87.474 sec +Sum of individual times .... 83.270 sec ( 95.2%) + +SCF preparation .... 0.698 sec ( 0.8%) +Fock matrix formation .... 73.954 sec ( 84.5%) + Startup .... 0.178 sec ( 0.2% of F) + Split-RI-J .... 50.008 sec ( 67.6% of F) + XC integration .... 26.891 sec ( 36.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.978 sec ( 7.4% of XC) + Density eval. .... 8.722 sec ( 32.4% of XC) + XC-Functional eval. .... 0.168 sec ( 0.6% of XC) + XC-Potential eval. .... 13.579 sec ( 50.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.789 sec ( 0.9%) +Total Energy calculation .... 0.305 sec ( 0.3%) +Population analysis .... 0.297 sec ( 0.3%) +Orbital Transformation .... 0.753 sec ( 0.9%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.742 sec ( 4.3%) +SOSCF solution .... 2.733 sec ( 3.1%) +Finished LeanSCF after 87.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 126.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 1128 +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 ( 20 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.4890, 0.1590, 0.0935) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.3 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 28.9 sec) + DFT XC-terms ... done ( 37.7 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 43 NV=1085 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.4 sec) + Recalculating density on grid ... done ( 1.0 sec) + Calculating the xc-kernel ... done ( 0.1 sec) + Building VXC[dS/dB_ij] ... done ( 7.6 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 77.0 sec) + + +Property integrals calculated in 77.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 285.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -573.800382906755 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 1128 +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 ... -0.489023 0.158952 0.093525 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 60 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 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1128 +Dimension of the CPSCF-problem ... 46655 +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 = 1.4951e-01 ( 2.0 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.0407e-03 ( 2.2 sec 0/ 3 done) + ITERATION 2: ||err||_max = 3.1729e-05 ( 2.5 sec 3/ 3 done) + +CP-SCF equations solved in 6.7 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 161.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 20 +Number of basis functions ... 1128 +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 ... -0.489023 0.158952 0.093525 + +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 ( 20 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 : -573.8003829067546349 Eh +Basis : AO + X Y Z +Electronic contribution: -2.472669074 0.679867529 0.388471751 +Nuclear contribution : 4.047423500 -1.618651717 -0.978991134 + ----------------------------------------- +Total Dipole Moment : 1.574754426 -0.938784188 -0.590519384 + ----------------------------------------- +Magnitude (a.u.) : 1.926104981 +Magnitude (Debye) : 4.895769788 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.118624 0.011638 0.010599 +Rotational constants in MHz : 3556.261488 348.908765 317.735601 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.605867 -1.063518 -0.000862 +x,y,z [Debye]: 4.081790 -2.703248 -0.002192 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.9 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 0O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 402.258 9.468 7.944 + 5.683 382.892 22.215 + 5.216 22.358 365.776 + +Paramagnetic contribution to the shielding tensor (ppm): + -400.929 17.280 6.566 + 103.503 -191.462 17.881 + 65.204 15.570 -201.121 + +Total shielding tensor (ppm): + 1.329 26.748 14.510 + 109.187 191.430 40.096 + 70.420 37.929 164.655 + + + Diagonalized sT*s matrix: + + sDSO 392.559 350.435 407.931 iso= 383.642 + sPSO -405.573 -213.524 -174.415 iso= -264.504 + --------------- --------------- --------------- + Total -13.013 136.911 233.516 iso= 119.138 + + Orientation: + X 0.8630188 0.0237538 0.5046131 + Y -0.4289863 0.5619654 0.7072239 + Z -0.2667759 -0.8268196 0.4951768 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.956 -3.381 -1.106 + -4.557 245.224 18.831 + -1.929 18.900 230.109 + +Paramagnetic contribution to the shielding tensor (ppm): + -266.302 -33.832 -26.300 + -58.920 -248.002 -69.100 + -43.323 -68.419 -196.622 + +Total shielding tensor (ppm): + -6.346 -37.213 -27.407 + -63.477 -2.778 -50.269 + -45.252 -49.519 33.487 + + + Diagonalized sT*s matrix: + + sDSO 262.464 217.322 255.503 iso= 245.096 + sPSO -232.562 -148.861 -329.503 iso= -236.975 + --------------- --------------- --------------- + Total 29.902 68.461 -74.000 iso= 8.121 + + Orientation: + X 0.5619334 -0.0234896 -0.8268489 + Y -0.6908194 -0.5631309 -0.4534888 + Z -0.4549719 0.8260338 -0.3326692 + + -------------- + Nucleus 2O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 410.428 -10.172 -5.578 + -7.350 393.067 19.272 + -3.774 19.149 377.401 + +Paramagnetic contribution to the shielding tensor (ppm): + -651.817 45.537 16.519 + 55.697 -522.402 -266.068 + 23.453 -266.244 -310.086 + +Total shielding tensor (ppm): + -241.390 35.365 10.941 + 48.347 -129.335 -246.797 + 19.678 -247.095 67.315 + + + Diagonalized sT*s matrix: + + sDSO 400.887 364.465 415.544 iso= 393.632 + sPSO -618.855 -129.427 -736.023 iso= -494.768 + --------------- --------------- --------------- + Total -217.968 235.038 -320.480 iso= -101.136 + + Orientation: + X 0.8695785 0.0237720 -0.4932221 + Y 0.3958291 0.5636012 0.7250332 + Z 0.2952160 -0.8257049 0.4806858 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 272.993 -4.633 -2.336 + -0.968 252.220 5.067 + 0.167 4.956 247.991 + +Paramagnetic contribution to the shielding tensor (ppm): + -247.740 -38.232 -29.950 + -31.595 -189.965 -55.477 + -25.433 -55.695 -147.857 + +Total shielding tensor (ppm): + 25.253 -42.865 -32.286 + -32.563 62.256 -50.411 + -25.266 -50.739 100.134 + + + Diagonalized sT*s matrix: + + sDSO 263.644 264.908 244.652 iso= 257.735 + sPSO -283.549 -192.612 -109.400 iso= -195.187 + --------------- --------------- --------------- + Total -19.905 72.296 135.252 iso= 62.548 + + Orientation: + X 0.7910282 -0.6113042 -0.0241145 + Y 0.4954589 0.6632508 -0.5609089 + Z 0.3588800 0.4317470 0.8275262 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.227 -5.305 -2.578 + -3.247 247.341 7.574 + -1.176 7.515 241.094 + +Paramagnetic contribution to the shielding tensor (ppm): + -289.894 -44.012 -35.344 + -30.163 -220.132 -80.249 + -25.893 -80.637 -158.447 + +Total shielding tensor (ppm): + -19.667 -49.317 -37.922 + -33.410 27.209 -72.675 + -27.069 -73.122 82.646 + + + Diagonalized sT*s matrix: + + sDSO 269.363 253.268 236.032 iso= 252.888 + sPSO -242.879 -322.560 -103.034 iso= -222.825 + --------------- --------------- --------------- + Total 26.484 -69.293 132.998 iso= 30.063 + + Orientation: + X 0.8479135 0.5295986 -0.0238313 + Y -0.4499674 0.6951953 -0.5605648 + Z -0.2803070 0.4860338 0.8277676 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.630 1.573 1.898 + -0.697 250.713 7.462 + 0.354 7.535 244.702 + +Paramagnetic contribution to the shielding tensor (ppm): + -302.196 -1.362 -7.861 + 0.718 -192.845 -81.980 + -6.486 -82.014 -127.096 + +Total shielding tensor (ppm): + -34.566 0.210 -5.963 + 0.022 57.868 -74.518 + -6.133 -74.479 117.605 + + + Diagonalized sT*s matrix: + + sDSO 255.704 267.729 239.612 iso= 254.348 + sPSO -247.976 -302.676 -71.485 iso= -207.379 + --------------- --------------- --------------- + Total 7.728 -34.948 168.127 iso= 46.969 + + Orientation: + X -0.0727010 0.9970363 -0.0251624 + Y 0.8274599 0.0462128 -0.5596200 + Z 0.5567986 0.0615058 0.8283673 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.629 -4.390 -2.164 + -0.934 251.993 6.526 + 0.165 6.465 246.664 + +Paramagnetic contribution to the shielding tensor (ppm): + -249.319 -17.163 -16.295 + -24.150 -236.039 -96.234 + -21.042 -96.073 -160.260 + +Total shielding tensor (ppm): + 19.310 -21.553 -18.459 + -25.084 15.954 -89.708 + -20.877 -89.608 86.404 + + + Diagonalized sT*s matrix: + + sDSO 268.424 256.571 242.291 iso= 255.762 + sPSO -237.740 -313.174 -94.704 iso= -215.206 + --------------- --------------- --------------- + Total 30.684 -56.603 147.587 iso= 40.556 + + Orientation: + X 0.8958628 0.4436073 -0.0253464 + Y -0.3803810 0.7361950 -0.5597564 + Z -0.2296521 0.5111062 0.8282695 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.331 1.823 2.247 + 3.849 254.805 14.434 + 3.630 14.309 243.381 + +Paramagnetic contribution to the shielding tensor (ppm): + -233.201 32.843 17.774 + 28.060 -204.771 -77.957 + 14.450 -77.717 -140.236 + +Total shielding tensor (ppm): + 34.129 34.666 20.021 + 31.909 50.034 -63.522 + 18.079 -63.409 103.145 + + + Diagonalized sT*s matrix: + + sDSO 261.739 270.172 233.607 iso= 255.172 + sPSO -281.129 -208.926 -88.154 iso= -192.736 + --------------- --------------- --------------- + Total -19.390 61.246 145.453 iso= 62.436 + + Orientation: + X -0.6131771 0.7895216 -0.0258736 + Y 0.6632781 0.4967888 -0.5596991 + Z 0.4290408 0.3603561 0.8282919 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.969 -0.267 0.533 + 0.213 251.918 7.511 + 0.841 7.460 245.828 + +Paramagnetic contribution to the shielding tensor (ppm): + -333.288 3.746 -3.638 + -1.893 -217.034 -58.008 + -7.363 -57.775 -170.474 + +Total shielding tensor (ppm): + -69.319 3.479 -3.105 + -1.681 34.884 -50.497 + -6.523 -50.314 75.354 + + + Diagonalized sT*s matrix: + + sDSO 256.969 263.969 240.777 iso= 253.905 + sPSO -256.254 -333.313 -131.230 iso= -240.265 + --------------- --------------- --------------- + Total 0.715 -69.344 109.547 iso= 13.639 + + Orientation: + X 0.0172381 0.9995538 -0.0243937 + Y 0.8283736 -0.0279399 -0.5594788 + Z 0.5599107 0.0105628 0.8284856 + + -------------- + Nucleus 9O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 407.214 -2.286 -0.423 + -10.987 384.693 9.763 + -6.310 9.937 376.323 + +Paramagnetic contribution to the shielding tensor (ppm): + -193.036 16.622 10.279 + 20.345 -232.048 -47.481 + 12.868 -47.373 -192.678 + +Total shielding tensor (ppm): + 214.178 14.335 9.856 + 9.357 152.645 -37.718 + 6.557 -37.436 183.645 + + + Diagonalized sT*s matrix: + + sDSO 394.117 369.786 404.328 iso= 389.410 + sPSO -268.946 -160.999 -187.817 iso= -205.921 + --------------- --------------- --------------- + Total 125.171 208.787 216.511 iso= 183.490 + + Orientation: + X 0.1684157 -0.0291023 0.9852864 + Y -0.8191658 -0.5601079 0.1234767 + Z -0.5482732 0.8279083 0.1181706 + + -------------- + Nucleus 10C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.305 -4.607 -2.103 + -4.499 254.360 10.987 + -1.954 10.995 245.221 + +Paramagnetic contribution to the shielding tensor (ppm): + -235.832 -16.038 -15.539 + -13.769 -213.978 -90.869 + -14.057 -90.952 -141.890 + +Total shielding tensor (ppm): + 35.473 -20.645 -17.642 + -18.268 40.382 -79.882 + -16.011 -79.957 103.331 + + + Diagonalized sT*s matrix: + + sDSO 259.700 273.320 237.866 iso= 256.962 + sPSO -284.247 -227.411 -80.041 iso= -197.233 + --------------- --------------- --------------- + Total -24.547 45.909 157.824 iso= 59.729 + + Orientation: + X 0.4510271 0.8921634 -0.0248819 + Y 0.7332377 -0.3862899 -0.5595914 + Z 0.5088586 -0.2341465 0.8283950 + + -------------- + Nucleus 11C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.575 4.836 3.970 + 2.695 253.342 5.504 + 2.570 5.549 249.099 + +Paramagnetic contribution to the shielding tensor (ppm): + -260.220 28.586 13.754 + 30.862 -225.155 -99.260 + 15.339 -99.286 -143.437 + +Total shielding tensor (ppm): + 8.355 33.422 17.724 + 33.556 28.188 -93.756 + 17.910 -93.736 105.662 + + + Diagonalized sT*s matrix: + + sDSO 269.975 255.756 245.286 iso= 257.006 + sPSO -239.729 -312.251 -76.832 iso= -209.604 + --------------- --------------- --------------- + Total 30.246 -56.495 168.454 iso= 47.402 + + Orientation: + X 0.8616623 -0.5068831 -0.0246491 + Y 0.4082746 0.7212466 -0.5595669 + Z 0.3014131 0.4720941 0.8284186 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.662 3.117 3.160 + 3.668 19.287 8.716 + 3.486 8.681 12.670 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.163 -1.674 -1.968 + 0.754 3.639 -8.526 + -0.277 -8.572 10.307 + +Total shielding tensor (ppm): + 30.499 1.443 1.192 + 4.422 22.925 0.190 + 3.209 0.109 22.977 + + + Diagonalized sT*s matrix: + + sDSO 24.464 6.654 44.501 iso= 25.206 + sPSO -2.874 16.164 -12.507 iso= 0.261 + --------------- --------------- --------------- + Total 21.589 22.818 31.994 iso= 25.467 + + Orientation: + X 0.3484158 0.0215147 0.9370932 + Y -0.7783267 0.5637257 0.2764431 + Z -0.5223159 -0.8256818 0.2131564 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.532 1.713 1.114 + 1.990 37.430 1.905 + 1.314 1.914 35.991 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.650 -3.924 -2.401 + -3.146 -13.975 -0.684 + -1.921 -0.709 -13.598 + +Total shielding tensor (ppm): + 28.882 -2.211 -1.287 + -1.157 23.455 1.221 + -0.607 1.206 22.393 + + + Diagonalized sT*s matrix: + + sDSO 34.671 39.563 32.719 iso= 35.651 + sPSO -13.074 -16.010 -3.139 iso= -10.741 + --------------- --------------- --------------- + Total 21.597 23.553 29.580 iso= 24.910 + + Orientation: + X -0.0221903 0.3505812 -0.9362694 + Y -0.5603866 0.7711893 0.3020494 + Z 0.8279338 0.5313755 0.1793481 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.206 2.037 1.500 + 1.939 35.251 3.269 + 1.423 3.262 32.780 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.158 -5.035 -3.310 + -3.702 -13.640 -2.650 + -2.381 -2.680 -11.803 + +Total shielding tensor (ppm): + 28.049 -2.997 -1.810 + -1.763 21.610 0.619 + -0.957 0.583 20.977 + + + Diagonalized sT*s matrix: + + sDSO 30.522 38.755 32.960 iso= 34.079 + sPSO -9.909 -17.841 -3.852 iso= -10.534 + --------------- --------------- --------------- + Total 20.614 20.914 29.109 iso= 23.545 + + Orientation: + X 0.0237635 0.3730229 -0.9275178 + Y 0.5574134 0.7652333 0.3220377 + Z -0.8298949 0.5246636 0.1897433 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.306 3.353 2.269 + 4.207 36.830 3.820 + 2.836 3.799 34.014 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.624 -5.047 -3.209 + -5.297 -14.096 -2.593 + -3.374 -2.583 -12.343 + +Total shielding tensor (ppm): + 27.682 -1.694 -0.939 + -1.091 22.733 1.227 + -0.538 1.216 21.670 + + + Diagonalized sT*s matrix: + + sDSO 31.362 41.421 29.366 iso= 34.050 + sPSO -10.496 -18.413 -1.155 iso= -10.021 + --------------- --------------- --------------- + Total 20.866 23.009 28.211 iso= 24.029 + + Orientation: + X -0.0247758 0.3243391 -0.9456163 + Y -0.5600709 0.7790180 0.2818714 + Z 0.8280741 0.5365958 0.1623521 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.496 -5.643 -3.546 + -5.830 33.864 6.153 + -3.676 6.137 28.520 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.592 7.254 4.792 + 6.859 -9.543 -4.383 + 4.516 -4.350 -5.543 + +Total shielding tensor (ppm): + 26.905 1.611 1.246 + 1.030 24.321 1.770 + 0.840 1.787 22.977 + + + Diagonalized sT*s matrix: + + sDSO 24.489 42.808 28.584 iso= 31.960 + sPSO -2.743 -18.390 -0.545 iso= -7.226 + --------------- --------------- --------------- + Total 21.746 24.418 28.039 iso= 24.734 + + Orientation: + X -0.0243422 -0.5644125 -0.8251339 + Y -0.5596183 0.6916335 -0.4565856 + Z 0.8283929 0.4506457 -0.3326915 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.666 -7.534 -4.351 + -7.957 28.027 13.148 + -4.643 13.126 17.003 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.120 3.082 1.644 + 5.104 -0.756 -7.824 + 2.981 -7.856 5.797 + +Total shielding tensor (ppm): + 29.546 -4.452 -2.707 + -2.853 27.271 5.324 + -1.661 5.270 22.799 + + + Diagonalized sT*s matrix: + + sDSO 8.255 26.151 44.289 iso= 26.232 + sPSO 11.026 -0.276 -9.829 iso= 0.307 + --------------- --------------- --------------- + Total 19.281 25.875 34.460 iso= 26.539 + + Orientation: + X -0.0231856 0.7662162 -0.6421644 + Y -0.5597423 0.5222688 0.6433692 + Z 0.8283423 0.3743635 0.4167745 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.855 4.345 3.287 + 4.724 33.149 9.530 + 3.555 9.527 25.761 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.786 -5.732 -4.042 + -5.750 -9.595 -7.865 + -4.054 -7.874 -3.621 + +Total shielding tensor (ppm): + 27.069 -1.387 -0.755 + -1.027 23.554 1.665 + -0.498 1.652 22.140 + + + Diagonalized sT*s matrix: + + sDSO 19.229 42.438 28.098 iso= 29.922 + sPSO 1.811 -18.391 -0.422 iso= -5.667 + --------------- --------------- --------------- + Total 21.040 24.047 27.676 iso= 24.254 + + Orientation: + X -0.0256660 0.4114713 -0.9110613 + Y -0.5591596 0.7495510 0.3542793 + Z 0.8286626 0.5185216 0.2108402 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.886 -4.174 -2.856 + -4.655 36.873 0.431 + -3.160 0.447 36.173 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.340 6.074 4.385 + 5.896 -15.068 1.299 + 4.250 1.305 -15.658 + +Total shielding tensor (ppm): + 27.546 1.900 1.530 + 1.241 21.805 1.730 + 1.090 1.752 20.516 + + + Diagonalized sT*s matrix: + + sDSO 35.986 40.403 31.544 iso= 35.978 + sPSO -16.686 -18.166 -3.214 iso= -12.689 + --------------- --------------- --------------- + Total 19.299 22.237 28.330 iso= 23.289 + + Orientation: + X -0.0248615 -0.3647950 -0.9307559 + Y -0.5599024 0.7763963 -0.2893407 + Z 0.8281855 0.5139390 -0.2235519 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 O 119.138 171.567 + 1 C 8.121 -123.181 + 2 O -101.136 -329.015 + 3 C 62.548 109.056 + 4 C 30.063 154.402 + 5 C 46.969 181.737 + 6 C 40.556 160.547 + 7 C 62.436 124.526 + 8 C 13.639 143.862 + 9 O 183.490 49.531 + 10 C 59.729 147.143 + 11 C 47.402 181.578 + 12 H 25.467 9.791 + 13 H 24.910 7.005 + 14 H 23.545 8.345 + 15 H 24.029 6.274 + 16 H 24.734 4.957 + 17 H 26.539 11.882 + 18 H 24.254 5.133 + 19 H 23.289 7.562 + + +NMR shielding tensor and spin rotation calculation done in 3.0 sec + +Maximum memory used throughout the entire PROP-calculation: 121.9 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 + + +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.7019 + +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 ... 185.695 sec (= 3.095 min) +Startup calculation ... 5.669 sec (= 0.094 min) 3.1 % +SCF iterations ... 89.847 sec (= 1.497 min) 48.4 % +Property integrals ... 77.949 sec (= 1.299 min) 42.0 % +SCF Response ... 8.191 sec (= 0.137 min) 4.4 % +Property calculations ... 4.039 sec (= 0.067 min) 2.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 6 seconds 628 msec diff --git a/Vanilla/p-Coumaricacid/orca_opt.out b/Vanilla/p-Coumaricacid/orca_opt.out new file mode 100644 index 0000000..ddc3bc6 --- /dev/null +++ b/Vanilla/p-Coumaricacid/orca_opt.out @@ -0,0 +1,8118 @@ + + ***************** + * 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 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Jul 16 12:03:45 2026 + * Host name: algochem-pc1 + * Process ID: 26300 + * Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid + *********************************** + + + +*************************************** +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> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****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 .... 60 + +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 .... 89 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,O 0) 1.3695 0.603391 + 2. B(O 2,C 1) 1.2608 0.899493 + 3. B(C 3,C 1) 1.4580 0.486753 + 4. B(C 4,C 3) 1.3193 0.810220 + 5. B(C 5,C 4) 1.4570 0.488446 + 6. B(C 6,C 5) 1.3974 0.607974 + 7. B(C 7,C 6) 1.3766 0.656280 + 8. B(C 8,C 7) 1.3792 0.650148 + 9. B(O 9,C 8) 1.3890 0.561591 + 10. B(C 10,C 8) 1.3797 0.648855 + 11. B(C 11,C 10) 1.3949 0.613658 + 12. B(C 11,C 5) 1.3741 0.662491 + 13. B(H 12,O 0) 1.0307 0.401062 + 14. B(H 13,C 3) 1.0804 0.373000 + 15. B(H 14,C 4) 1.0720 0.384683 + 16. B(H 15,C 6) 1.0796 0.374093 + 17. B(H 16,C 7) 1.0826 0.369994 + 18. B(H 17,O 9) 1.0211 0.415447 + 19. B(H 18,C 10) 1.1003 0.346720 + 20. B(H 19,C 11) 1.0586 0.404107 + 21. A(C 1,O 0,H 12) 120.1313 0.352449 + 22. A(O 2,C 1,C 3) 119.9085 0.441458 + 23. A(O 0,C 1,O 2) 118.0616 0.455973 + 24. A(O 0,C 1,C 3) 122.0299 0.411003 + 25. A(C 4,C 3,H 13) 119.7892 0.371629 + 26. A(C 1,C 3,H 13) 120.1322 0.340843 + 27. A(C 1,C 3,C 4) 120.0785 0.436073 + 28. A(C 5,C 4,H 14) 118.8381 0.342806 + 29. A(C 3,C 4,H 14) 117.2322 0.373609 + 30. A(C 3,C 4,C 5) 123.9298 0.436346 + 31. A(C 6,C 5,C 11) 115.8595 0.437733 + 32. A(C 4,C 5,C 11) 123.8364 0.420876 + 33. A(C 4,C 5,C 6) 120.3041 0.414487 + 34. A(C 5,C 6,C 7) 122.2656 0.436990 + 35. A(C 7,C 6,H 15) 117.6216 0.358644 + 36. A(C 5,C 6,H 15) 120.1128 0.354018 + 37. A(C 8,C 7,H 16) 116.9916 0.357402 + 38. A(C 6,C 7,H 16) 122.1345 0.357973 + 39. A(C 6,C 7,C 8) 120.8739 0.442313 + 40. A(O 9,C 8,C 10) 118.5140 0.427111 + 41. A(C 7,C 8,C 10) 118.1562 0.441404 + 42. A(C 7,C 8,O 9) 123.3297 0.427263 + 43. A(C 8,O 9,H 17) 119.1642 0.350278 + 44. A(C 8,C 10,C 11) 120.2194 0.436827 + 45. A(C 11,C 10,H 18) 118.8485 0.350049 + 46. A(C 8,C 10,H 18) 120.9320 0.353365 + 47. A(C 5,C 11,C 10) 122.6253 0.438468 + 48. A(C 10,C 11,H 19) 116.6895 0.359257 + 49. A(C 5,C 11,H 19) 120.6852 0.363981 + 50. D(C 3,C 1,O 0,H 12) 141.0933 0.026611 + 51. D(O 2,C 1,O 0,H 12) -38.9068 0.026611 + 52. D(H 13,C 3,C 1,O 2) 0.0008 0.016132 + 53. D(C 4,C 3,C 1,O 0) 0.0005 0.016132 + 54. D(C 4,C 3,C 1,O 2) -179.9994 0.016132 + 55. D(H 13,C 3,C 1,O 0) -179.9994 0.016132 + 56. D(C 5,C 4,C 3,C 1) -179.9997 0.047568 + 57. D(H 14,C 4,C 3,H 13) -179.9987 0.047568 + 58. D(H 14,C 4,C 3,C 1) 0.0015 0.047568 + 59. D(C 5,C 4,C 3,H 13) 0.0001 0.047568 + 60. D(C 11,C 5,C 4,H 14) 179.9958 0.016245 + 61. D(C 6,C 5,C 4,H 14) -0.0035 0.016245 + 62. D(C 6,C 5,C 4,C 3) 179.9977 0.016245 + 63. D(C 11,C 5,C 4,C 3) -0.0030 0.016245 + 64. D(C 7,C 6,C 5,C 4) 179.9996 0.025519 + 65. D(H 15,C 6,C 5,C 11) -179.9985 0.025519 + 66. D(H 15,C 6,C 5,C 4) 0.0009 0.025519 + 67. D(C 7,C 6,C 5,C 11) 0.0002 0.025519 + 68. D(H 16,C 7,C 6,H 15) -0.0002 0.030030 + 69. D(H 16,C 7,C 6,C 5) -179.9990 0.030030 + 70. D(C 8,C 7,C 6,H 15) 179.9988 0.030030 + 71. D(C 8,C 7,C 6,C 5) 0.0000 0.030030 + 72. D(C 10,C 8,C 7,H 16) 179.9989 0.029432 + 73. D(C 10,C 8,C 7,C 6) -0.0002 0.029432 + 74. D(O 9,C 8,C 7,H 16) -0.0008 0.029432 + 75. D(O 9,C 8,C 7,C 6) -179.9999 0.029432 + 76. D(H 17,O 9,C 8,C 10) 141.9621 0.022857 + 77. D(H 17,O 9,C 8,C 7) -38.0382 0.022857 + 78. D(H 18,C 10,C 8,C 7) 180.0000 0.029307 + 79. D(C 11,C 10,C 8,O 9) 179.9999 0.029307 + 80. D(C 11,C 10,C 8,C 7) 0.0001 0.029307 + 81. D(H 18,C 10,C 8,O 9) -0.0003 0.029307 + 82. D(H 19,C 11,C 10,H 18) -0.0007 0.026026 + 83. D(C 5,C 11,C 10,H 18) -179.9998 0.026026 + 84. D(C 5,C 11,C 10,C 8) 0.0001 0.026026 + 85. D(H 19,C 11,C 5,C 6) -179.9993 0.030643 + 86. D(H 19,C 11,C 5,C 4) 0.0014 0.030643 + 87. D(H 19,C 11,C 10,C 8) 179.9992 0.026026 + 88. D(C 10,C 11,C 5,C 6) -0.0003 0.030643 + 89. D(C 10,C 11,C 5,C 4) -179.9996 0.030643 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 89 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.141444 -0.622189 -0.648732 + C -3.644708 0.407311 0.105512 + O -4.465983 1.197182 0.645179 + C -2.212854 0.606422 0.294729 + C -1.350538 -0.218030 -0.268415 + C 0.095412 -0.097916 -0.135373 + C 0.940156 -1.015433 -0.765754 + C 2.311179 -0.940113 -0.667268 + C 2.914080 0.058647 0.068332 + O 4.291070 0.182849 0.202054 + C 2.105098 0.979255 0.702085 + C 0.717563 0.888125 0.591727 + H -4.990032 -1.122751 -0.346038 + H -1.854511 1.429227 0.896300 + H -1.750844 -1.020027 -0.856455 + H 0.524027 -1.818610 -1.355100 + H 2.963648 -1.652111 -1.156566 + H 4.860253 -0.660038 0.292489 + H 2.537625 1.794807 1.300810 + H 0.150804 1.623392 1.100482 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.826195 -1.175767 -1.225926 + 1 C 6.0000 0 12.011 -6.887500 0.769706 0.199389 + 2 O 8.0000 0 15.999 -8.439485 2.262346 1.219212 + 3 C 6.0000 0 12.011 -4.181688 1.145972 0.556957 + 4 C 6.0000 0 12.011 -2.552147 -0.412017 -0.507231 + 5 C 6.0000 0 12.011 0.180303 -0.185034 -0.255818 + 6 C 6.0000 0 12.011 1.776637 -1.918890 -1.447065 + 7 C 6.0000 0 12.011 4.367495 -1.776556 -1.260954 + 8 C 6.0000 0 12.011 5.506813 0.110827 0.129129 + 9 O 8.0000 0 15.999 8.108947 0.345535 0.381827 + 10 C 6.0000 0 12.011 3.978059 1.850524 1.326748 + 11 C 6.0000 0 12.011 1.355998 1.678313 1.118202 + 12 H 1.0000 0 1.008 -9.429794 -2.121692 -0.653917 + 13 H 1.0000 0 1.008 -3.504518 2.700848 1.693762 + 14 H 1.0000 0 1.008 -3.308616 -1.927572 -1.618465 + 15 H 1.0000 0 1.008 0.990268 -3.436675 -2.560768 + 16 H 1.0000 0 1.008 5.600483 -3.122037 -2.185593 + 17 H 1.0000 0 1.008 9.184547 -1.247291 0.552724 + 18 H 1.0000 0 1.008 4.795416 3.391694 2.458175 + 19 H 1.0000 0 1.008 0.284978 3.067766 2.079610 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.369489289930 0.00000000 0.00000000 + O 2 1 0 1.260805017897 118.06160148 0.00000000 + C 2 1 3 1.457962324865 122.02989631 180.00014373 + C 4 2 1 1.319257802287 120.07854650 0.00000000 + C 5 4 2 1.457017141032 123.92976246 180.00029028 + C 6 5 4 1.397429810755 120.30409392 179.99767932 + C 7 6 5 1.376617834086 122.26563139 179.99960058 + C 8 7 6 1.379173126696 120.87389126 0.00000000 + O 9 8 7 1.389031738366 123.32974700 180.00009601 + C 9 8 7 1.379715126755 118.15621894 0.00000000 + C 6 5 4 1.374053539889 123.83640041 0.00000000 + H 1 2 3 1.030673356221 120.13130916 321.09316254 + H 4 2 1 1.080419104660 120.13224961 180.00063324 + H 5 4 2 1.072023844532 117.23218142 0.00000000 + H 7 6 5 1.079622779347 120.11276692 0.00000000 + H 8 7 6 1.082621577823 122.13450439 180.00100810 + H 10 9 8 1.021080932876 119.16419163 321.96183160 + H 11 9 8 1.100307364357 120.93204477 179.99999488 + H 12 6 5 1.058614649150 120.68521515 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.587959701305 0.00000000 0.00000000 + O 2 1 0 2.382576192100 118.06160148 0.00000000 + C 2 1 3 2.755149507570 122.02989631 180.00014373 + C 4 2 1 2.493035946362 120.07854650 0.00000000 + C 5 4 2 2.753363368979 123.92976246 180.00029028 + C 6 5 4 2.640759633704 120.30409392 179.99767932 + C 7 6 5 2.601430697495 122.26563139 179.99960058 + C 8 7 6 2.606259500720 120.87389126 0.00000000 + O 9 8 7 2.624889576836 123.32974700 180.00009601 + C 9 8 7 2.607283732396 118.15621894 0.00000000 + C 6 5 4 2.596584883736 123.83640041 0.00000000 + H 1 2 3 1.947690376787 120.13130916 321.09316254 + H 4 2 1 2.041696217664 120.13224961 180.00063324 + H 5 4 2 2.025831475199 117.23218142 0.00000000 + H 7 6 5 2.040191380910 120.11276692 0.00000000 + H 8 7 6 2.045858288760 122.13450439 180.00100810 + H 10 9 8 1.929563323705 119.16419163 321.96183160 + H 11 9 8 2.079279581771 120.93204477 179.99999488 + H 12 6 5 2.000491768251 120.68521515 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3840 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9887 + la=0 lb=0: 1150 shell pairs + la=1 lb=0: 1397 shell pairs + la=1 lb=1: 449 shell pairs + la=2 lb=0: 485 shell pairs + la=2 lb=1: 303 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.29 + MB left = 4087.71 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 617.212494521077 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.336e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98067 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4903 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 676 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 208 + Nuclear Repulsion ENuc .... 617.2124945211 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 ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 85.995763188 + EX = -72.831183965 + EC = -2.872729262 + EX+EC = -75.703913227 +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 ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 11.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -572.0363390842031777 0.00e+00 1.41e-02 2.27e-01 2.54e-01 0.700 0.2 +Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization + Will do a full diagonalization + 2 -572.1831621110301285 -1.47e-01 7.81e-03 9.84e-02 7.81e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -572.2313393037587730 -4.82e-02 2.95e-03 1.39e-02 2.56e-02 0.700 0.2 + 4 -572.2614382134023572 -3.01e-02 4.68e-03 2.99e-02 8.95e-03 0.000 0.2 + 5 -572.3294434802863861 -6.80e-02 1.23e-03 6.96e-03 6.52e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -572.3299964299818612 -5.53e-04 5.20e-04 2.98e-03 2.19e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -572.3300387322398137 -4.23e-05 4.82e-04 4.27e-03 7.50e-04 0.2 + 8 -572.3299803064318212 5.84e-05 3.25e-04 3.52e-03 2.32e-03 0.2 + 9 -572.3300501291088267 -6.98e-05 1.93e-04 2.57e-03 2.03e-04 0.2 + 10 -572.3300429135525746 7.22e-06 1.23e-04 1.61e-03 4.40e-04 0.2 + 11 -572.3300521561724281 -9.24e-06 5.85e-05 3.27e-04 1.03e-04 0.2 + 12 -572.3300514742683163 6.82e-07 3.83e-05 2.29e-04 1.94e-04 0.1 + 13 -572.3300523484748510 -8.74e-07 1.76e-05 1.14e-04 2.37e-05 0.1 + 14 -572.3300523037054290 4.48e-08 1.07e-05 6.38e-05 3.18e-05 0.2 + 15 -572.3300523709712024 -6.73e-08 4.88e-06 4.06e-05 7.67e-06 0.1 + 16 -572.3300523719998409 -1.03e-09 3.38e-06 2.94e-05 1.62e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.33005237377745 Eh -15573.89249 eV + +Components: +Nuclear Repulsion : 617.21249452107702 Eh 16795.20583 eV +Electronic Energy : -1189.54254689485447 Eh -32369.09831 eV +One Electron Energy: -2003.34051787702288 Eh -54513.66691 eV +Two Electron Energy: 813.79797098216841 Eh 22144.56860 eV + +Virial components: +Potential Energy : -1139.68119688957313 Eh -31012.30200 eV +Kinetic Energy : 567.35114451579557 Eh 15438.40952 eV +Virial Ratio : 2.00877570778892 + +DFT components: +N(Alpha) : 43.000046727879 electrons +N(Beta) : 43.000046727879 electrons +N(Total) : 86.000093455758 electrons +E(X) : -73.930982884209 Eh +E(C) : -2.896859920394 Eh +E(XC) : -76.827842804603 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.0286e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9356e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.3773e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1910e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6226e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8385e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.793997 -511.4107 + 1 2.0000 -18.788028 -511.2482 + 2 2.0000 -18.721980 -509.4510 + 3 2.0000 -10.008006 -272.3317 + 4 2.0000 -9.966407 -271.1997 + 5 2.0000 -9.913230 -269.7527 + 6 2.0000 -9.911230 -269.6983 + 7 2.0000 -9.911046 -269.6933 + 8 2.0000 -9.907666 -269.6013 + 9 2.0000 -9.907017 -269.5836 + 10 2.0000 -9.906430 -269.5677 + 11 2.0000 -9.904706 -269.5207 + 12 2.0000 -0.964824 -26.2542 + 13 2.0000 -0.946760 -25.7626 + 14 2.0000 -0.872283 -23.7360 + 15 2.0000 -0.795074 -21.6351 + 16 2.0000 -0.736133 -20.0312 + 17 2.0000 -0.685159 -18.6441 + 18 2.0000 -0.676298 -18.4030 + 19 2.0000 -0.594239 -16.1701 + 20 2.0000 -0.570469 -15.5232 + 21 2.0000 -0.546474 -14.8703 + 22 2.0000 -0.525299 -14.2941 + 23 2.0000 -0.508631 -13.8405 + 24 2.0000 -0.460924 -12.5424 + 25 2.0000 -0.449021 -12.2185 + 26 2.0000 -0.416473 -11.3328 + 27 2.0000 -0.402387 -10.9495 + 28 2.0000 -0.389299 -10.5934 + 29 2.0000 -0.384776 -10.4703 + 30 2.0000 -0.380205 -10.3459 + 31 2.0000 -0.368724 -10.0335 + 32 2.0000 -0.360009 -9.7963 + 33 2.0000 -0.337517 -9.1843 + 34 2.0000 -0.329735 -8.9726 + 35 2.0000 -0.319635 -8.6977 + 36 2.0000 -0.300948 -8.1892 + 37 2.0000 -0.289192 -7.8693 + 38 2.0000 -0.265674 -7.2294 + 39 2.0000 -0.252458 -6.8697 + 40 2.0000 -0.242784 -6.6065 + 41 2.0000 -0.206284 -5.6133 + 42 2.0000 -0.199464 -5.4277 + 43 0.0000 -0.093501 -2.5443 + 44 0.0000 -0.049827 -1.3559 + 45 0.0000 -0.018898 -0.5142 + 46 0.0000 0.001856 0.0505 + 47 0.0000 0.013089 0.3562 + 48 0.0000 0.040249 1.0952 + 49 0.0000 0.050468 1.3733 + 50 0.0000 0.054437 1.4813 + 51 0.0000 0.092975 2.5300 + 52 0.0000 0.096796 2.6340 + 53 0.0000 0.121276 3.3001 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.225168 + 1 C : 0.149624 + 2 O : -0.231565 + 3 C : -0.035998 + 4 C : 0.043119 + 5 C : 0.127294 + 6 C : -0.023927 + 7 C : -0.026957 + 8 C : 0.184392 + 9 O : -0.244931 + 10 C : -0.021542 + 11 C : -0.023860 + 12 H : 0.221191 + 13 H : 0.012009 + 14 H : -0.013594 + 15 H : -0.023607 + 16 H : -0.035150 + 17 H : 0.210553 + 18 H : -0.008379 + 19 H : -0.033504 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.693594 s : 3.693594 + pz : 1.623899 p : 4.521624 + px : 1.417946 + py : 1.479778 + dz2 : 0.001922 d : 0.009950 + dxz : 0.001986 + dyz : 0.003065 + dx2y2 : 0.001707 + dxy : 0.001271 + + 1 C s : 3.033859 s : 3.033859 + pz : 0.854295 p : 2.698999 + px : 0.982676 + py : 0.862028 + dz2 : 0.016223 d : 0.117517 + dxz : 0.018869 + dyz : 0.021220 + dx2y2 : 0.035019 + dxy : 0.026187 + + 2 O s : 3.765838 s : 3.765838 + pz : 1.422300 p : 4.450657 + px : 1.581121 + py : 1.447236 + dz2 : 0.002333 d : 0.015070 + dxz : 0.003043 + dyz : 0.002518 + dx2y2 : 0.002903 + dxy : 0.004274 + + 3 C s : 3.222697 s : 3.222697 + pz : 0.975702 p : 2.782673 + px : 0.885252 + py : 0.921719 + dz2 : 0.003912 d : 0.030628 + dxz : 0.005633 + dyz : 0.004182 + dx2y2 : 0.009569 + dxy : 0.007332 + + 4 C s : 3.237101 s : 3.237101 + pz : 0.902395 p : 2.685442 + px : 0.901525 + py : 0.881523 + dz2 : 0.003756 d : 0.034338 + dxz : 0.008056 + dyz : 0.003976 + dx2y2 : 0.009405 + dxy : 0.009145 + + 5 C s : 2.998355 s : 2.998355 + pz : 0.987656 p : 2.832839 + px : 0.879424 + py : 0.965759 + dz2 : 0.006097 d : 0.041512 + dxz : 0.008507 + dyz : 0.005338 + dx2y2 : 0.010646 + dxy : 0.010925 + + 6 C s : 3.248110 s : 3.248110 + pz : 0.931076 p : 2.742159 + px : 0.913475 + py : 0.897608 + dz2 : 0.003440 d : 0.033658 + dxz : 0.008032 + dyz : 0.004056 + dx2y2 : 0.008673 + dxy : 0.009457 + + 7 C s : 3.230734 s : 3.230734 + pz : 0.983810 p : 2.764156 + px : 0.856334 + py : 0.924011 + dz2 : 0.003954 d : 0.032068 + dxz : 0.007578 + dyz : 0.003742 + dx2y2 : 0.006773 + dxy : 0.010022 + + 8 C s : 2.937195 s : 2.937195 + pz : 0.983139 p : 2.806311 + px : 0.792477 + py : 1.030695 + dz2 : 0.009449 d : 0.072103 + dxz : 0.019092 + dyz : 0.005623 + dx2y2 : 0.020365 + dxy : 0.017573 + + 9 O s : 3.708345 s : 3.708345 + pz : 1.824460 p : 4.525606 + px : 1.233874 + py : 1.467271 + dz2 : 0.001777 d : 0.010980 + dxz : 0.001792 + dyz : 0.000758 + dx2y2 : 0.003329 + dxy : 0.003323 + + 10 C s : 3.253184 s : 3.253184 + pz : 0.940680 p : 2.737407 + px : 0.892471 + py : 0.904255 + dz2 : 0.003412 d : 0.030951 + dxz : 0.007526 + dyz : 0.003631 + dx2y2 : 0.007029 + dxy : 0.009353 + + 11 C s : 3.232442 s : 3.232442 + pz : 0.945081 p : 2.757489 + px : 0.897002 + py : 0.915406 + dz2 : 0.004034 d : 0.033929 + dxz : 0.007745 + dyz : 0.004148 + dx2y2 : 0.007864 + dxy : 0.010138 + + 12 H s : 0.719155 s : 0.719155 + pz : 0.013623 p : 0.059654 + px : 0.027461 + py : 0.018570 + + 13 H s : 0.963907 s : 0.963907 + pz : 0.008162 p : 0.024084 + px : 0.004931 + py : 0.010991 + + 14 H s : 0.989069 s : 0.989069 + pz : 0.007815 p : 0.024525 + px : 0.006216 + py : 0.010495 + + 15 H s : 1.000039 s : 1.000039 + pz : 0.007897 p : 0.023568 + px : 0.005526 + py : 0.010144 + + 16 H s : 1.011670 s : 1.011670 + pz : 0.007192 p : 0.023480 + px : 0.007318 + py : 0.008970 + + 17 H s : 0.727795 s : 0.727795 + pz : 0.016456 p : 0.061652 + px : 0.018615 + py : 0.026580 + + 18 H s : 0.985841 s : 0.985841 + pz : 0.007524 p : 0.022538 + px : 0.005242 + py : 0.009771 + + 19 H s : 1.008613 s : 1.008613 + pz : 0.007492 p : 0.024891 + px : 0.007585 + py : 0.009813 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.091468 + 1 C : 0.064733 + 2 O : -0.198495 + 3 C : -0.062182 + 4 C : 0.021467 + 5 C : -0.050507 + 6 C : -0.002269 + 7 C : -0.061671 + 8 C : 0.045020 + 9 O : -0.087573 + 10 C : -0.039721 + 11 C : 0.002267 + 12 H : 0.139426 + 13 H : 0.039569 + 14 H : 0.029811 + 15 H : 0.029458 + 16 H : 0.028213 + 17 H : 0.128382 + 18 H : 0.040046 + 19 H : 0.025493 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.446476 s : 3.446476 + pz : 1.639873 p : 4.624025 + px : 1.474195 + py : 1.509957 + dz2 : 0.002790 d : 0.020968 + dxz : 0.003791 + dyz : 0.006619 + dx2y2 : 0.003961 + dxy : 0.003807 + + 1 C s : 2.864092 s : 2.864092 + pz : 0.875045 p : 2.809786 + px : 1.029133 + py : 0.905608 + dz2 : 0.031187 d : 0.261389 + dxz : 0.041240 + dyz : 0.049169 + dx2y2 : 0.079985 + dxy : 0.059808 + + 2 O s : 3.587956 s : 3.587956 + pz : 1.446393 p : 4.584039 + px : 1.633583 + py : 1.504063 + dz2 : 0.003324 d : 0.026500 + dxz : 0.005366 + dyz : 0.004916 + dx2y2 : 0.004195 + dxy : 0.008700 + + 3 C s : 2.868685 s : 2.868685 + pz : 1.024247 p : 3.104555 + px : 1.030306 + py : 1.050002 + dz2 : 0.009759 d : 0.088942 + dxz : 0.015485 + dyz : 0.012015 + dx2y2 : 0.029266 + dxy : 0.022416 + + 4 C s : 2.858999 s : 2.858999 + pz : 0.962765 p : 3.025052 + px : 1.039607 + py : 1.022680 + dz2 : 0.009505 d : 0.094481 + dxz : 0.019871 + dyz : 0.011356 + dx2y2 : 0.028333 + dxy : 0.025417 + + 5 C s : 2.834525 s : 2.834525 + pz : 1.019987 p : 3.102371 + px : 1.034653 + py : 1.047730 + dz2 : 0.014352 d : 0.113611 + dxz : 0.021714 + dyz : 0.015584 + dx2y2 : 0.030632 + dxy : 0.031328 + + 6 C s : 2.854642 s : 2.854642 + pz : 0.985548 p : 3.055291 + px : 1.057675 + py : 1.012068 + dz2 : 0.008408 d : 0.092336 + dxz : 0.020637 + dyz : 0.010577 + dx2y2 : 0.025809 + dxy : 0.026905 + + 7 C s : 2.855610 s : 2.855610 + pz : 1.020541 p : 3.115223 + px : 1.061039 + py : 1.033643 + dz2 : 0.009467 d : 0.090838 + dxz : 0.020171 + dyz : 0.010716 + dx2y2 : 0.021786 + dxy : 0.028698 + + 8 C s : 2.839538 s : 2.839538 + pz : 1.007260 p : 2.945611 + px : 0.871453 + py : 1.066898 + dz2 : 0.020577 d : 0.169831 + dxz : 0.043101 + dyz : 0.015210 + dx2y2 : 0.048759 + dxy : 0.042184 + + 9 O s : 3.447481 s : 3.447481 + pz : 1.795116 p : 4.618384 + px : 1.295014 + py : 1.528255 + dz2 : 0.003196 d : 0.021707 + dxz : 0.003081 + dyz : 0.000496 + dx2y2 : 0.007344 + dxy : 0.007590 + + 10 C s : 2.864204 s : 2.864204 + pz : 1.005155 p : 3.089075 + px : 1.055277 + py : 1.028643 + dz2 : 0.008216 d : 0.086443 + dxz : 0.019374 + dyz : 0.010186 + dx2y2 : 0.022173 + dxy : 0.026494 + + 11 C s : 2.845200 s : 2.845200 + pz : 0.988435 p : 3.059129 + px : 1.051912 + py : 1.018781 + dz2 : 0.009596 d : 0.093404 + dxz : 0.019918 + dyz : 0.011629 + dx2y2 : 0.023993 + dxy : 0.028267 + + 12 H s : 0.711701 s : 0.711701 + pz : 0.035108 p : 0.148873 + px : 0.070591 + py : 0.043173 + + 13 H s : 0.888473 s : 0.888473 + pz : 0.024355 p : 0.071958 + px : 0.015471 + py : 0.032131 + + 14 H s : 0.896354 s : 0.896354 + pz : 0.023420 p : 0.073835 + px : 0.019131 + py : 0.031284 + + 15 H s : 0.900264 s : 0.900264 + pz : 0.023408 p : 0.070279 + px : 0.016492 + py : 0.030379 + + 16 H s : 0.901300 s : 0.901300 + pz : 0.021213 p : 0.070487 + px : 0.022205 + py : 0.027069 + + 17 H s : 0.718449 s : 0.718449 + pz : 0.040543 p : 0.153168 + px : 0.040808 + py : 0.071817 + + 18 H s : 0.892336 s : 0.892336 + pz : 0.022557 p : 0.067618 + px : 0.015452 + py : 0.029609 + + 19 H s : 0.899505 s : 0.899505 + pz : 0.022425 p : 0.075002 + px : 0.023117 + py : 0.029460 + + + + ***************************** + * 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 O 8.2252 8.0000 -0.2252 2.2044 2.2044 -0.0000 + 1 C 5.8504 6.0000 0.1496 4.3203 4.3203 0.0000 + 2 O 8.2316 8.0000 -0.2316 2.2419 2.2419 -0.0000 + 3 C 6.0360 6.0000 -0.0360 3.7286 3.7286 0.0000 + 4 C 5.9569 6.0000 0.0431 3.7633 3.7633 -0.0000 + 5 C 5.8727 6.0000 0.1273 3.7352 3.7352 -0.0000 + 6 C 6.0239 6.0000 -0.0239 3.7966 3.7966 -0.0000 + 7 C 6.0270 6.0000 -0.0270 3.7931 3.7931 0.0000 + 8 C 5.8156 6.0000 0.1844 3.9501 3.9501 -0.0000 + 9 O 8.2449 8.0000 -0.2449 2.1963 2.1963 -0.0000 + 10 C 6.0215 6.0000 -0.0215 3.8229 3.8229 -0.0000 + 11 C 6.0239 6.0000 -0.0239 3.8360 3.8360 0.0000 + 12 H 0.7788 1.0000 0.2212 0.9949 0.9949 -0.0000 + 13 H 0.9880 1.0000 0.0120 1.0122 1.0122 0.0000 + 14 H 1.0136 1.0000 -0.0136 1.0237 1.0237 -0.0000 + 15 H 1.0236 1.0000 -0.0236 0.9860 0.9860 -0.0000 + 16 H 1.0351 1.0000 -0.0351 0.9936 0.9936 0.0000 + 17 H 0.7894 1.0000 0.2106 0.9820 0.9820 -0.0000 + 18 H 1.0084 1.0000 -0.0084 0.9936 0.9936 -0.0000 + 19 H 1.0335 1.0000 -0.0335 0.9883 0.9883 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.2010 B( 0-O , 12-H ) : 0.9063 B( 1-C , 2-O ) : 2.0085 +B( 1-C , 3-C ) : 1.0376 B( 3-C , 4-C ) : 1.6563 B( 3-C , 13-H ) : 0.9642 +B( 4-C , 5-C ) : 1.0653 B( 4-C , 14-H ) : 0.9780 B( 5-C , 6-C ) : 1.2974 +B( 5-C , 11-C ) : 1.3309 B( 6-C , 7-C ) : 1.3709 B( 6-C , 15-H ) : 0.9881 +B( 7-C , 8-C ) : 1.3246 B( 7-C , 16-H ) : 0.9845 B( 8-C , 9-O ) : 1.1507 +B( 8-C , 10-C ) : 1.3304 B( 9-O , 17-H ) : 0.9294 B( 10-C , 11-C ) : 1.3919 +B( 10-C , 18-H ) : 0.9826 B( 11-C , 19-H ) : 0.9829 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.158 sec +Sum of individual times .... 3.024 sec ( 95.8%) + +SCF preparation .... 0.402 sec ( 12.7%) +Fock matrix formation .... 2.300 sec ( 72.8%) + Startup .... 0.004 sec ( 0.2% of F) + Split-RI-J .... 0.861 sec ( 37.4% of F) + XC integration .... 1.441 sec ( 62.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.442 sec ( 30.7% of XC) + Density eval. .... 0.269 sec ( 18.6% of XC) + XC-Functional eval. .... 0.072 sec ( 5.0% of XC) + XC-Potential eval. .... 0.349 sec ( 24.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.034 sec ( 1.1%) +Total Energy calculation .... 0.015 sec ( 0.5%) +Population analysis .... 0.014 sec ( 0.4%) +Orbital Transformation .... 0.021 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.098 sec ( 3.1%) +SOSCF solution .... 0.139 sec ( 4.4%) +Finished LeanSCF after 3.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021312181 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.351364555196 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000241894 -0.000123536 -0.000094794 + 2 C : -0.000288914 0.000027606 0.000013446 + 3 O : -0.000223205 0.000135267 0.000086926 + 4 C : -0.000281994 0.000110799 0.000065128 + 5 C : -0.000186450 -0.000081042 -0.000068331 + 6 C : -0.000010675 -0.000047387 -0.000035943 + 7 C : 0.000050882 -0.000272866 -0.000196684 + 8 C : 0.000224226 -0.000200796 -0.000141458 + 9 C : 0.000285514 0.000012792 0.000016771 + 10 O : 0.000392639 0.000008837 0.000034012 + 11 C : 0.000218834 0.000222222 0.000161007 + 12 C : 0.000046763 0.000215557 0.000154522 + 13 H : -0.000054923 -0.000025107 -0.000007782 + 14 H : -0.000076361 0.000067936 0.000045183 + 15 H : -0.000068196 -0.000055529 -0.000044811 + 16 H : 0.000001668 -0.000116275 -0.000083834 + 17 H : 0.000068170 -0.000083750 -0.000060716 + 18 H : 0.000078173 0.000000945 0.000010638 + 19 H : 0.000057053 0.000093446 0.000067264 + 20 H : 0.000008689 0.000110881 0.000079454 + +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 ... 0.0010729471 +RMS gradient ... 0.0001385169 +MAX gradient ... 0.0003926393 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.005769671 0.035905260 0.003244555 + 2 C : 0.076382366 -0.042506233 -0.038298665 + 3 O : -0.030393516 0.024726268 0.012717353 + 4 C : 0.027757815 0.001689169 0.006337021 + 5 C : -0.038751828 0.009082531 0.004632508 + 6 C : 0.012930767 0.019057355 0.013821216 + 7 C : 0.002417969 0.008502254 0.006150968 + 8 C : -0.007491477 0.011846236 0.006667714 + 9 C : -0.043290843 0.006349643 -0.009162794 + 10 O : -0.009304508 0.013072583 -0.006477945 + 11 C : 0.010178906 -0.022256361 -0.012833270 + 12 C : -0.026421468 -0.010487192 -0.006067867 + 13 H : -0.032589202 -0.038413882 0.003389373 + 14 H : 0.007304862 -0.012553429 -0.007560608 + 15 H : 0.004319374 0.017510023 0.012547945 + 16 H : 0.008275183 0.010730214 0.008060714 + 17 H : -0.004263376 0.010809001 0.007831450 + 18 H : 0.034044584 -0.023848844 0.009225209 + 19 H : -0.002606861 0.001770485 0.000499931 + 20 H : 0.017270926 -0.020985080 -0.014724807 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001319866 0.0001601023 -0.0001864902 + +Norm of the Cartesian gradient ... 0.1614466396 +RMS gradient ... 0.0208426715 +MAX gradient ... 0.0763823662 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.842 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.045 sec ( 5.4%) +RI-J Coulomb gradient .... 0.213 sec ( 25.3%) +XC gradient .... 0.542 sec ( 64.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.3 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.351364555 Eh +Current gradient norm .... 0.161446640 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 .... 0.949767661 +Lowest eigenvalues of augmented Hessian: + -0.039979306 0.016170636 0.016244799 0.019565611 0.023205170 +Length of the computed step .... 0.329507843 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015132 + iter: 5 x= -0.008887 g= 24.633260 f(x)= 0.270712 + iter: 10 x= -0.058417 g= 0.768572 f(x)= 0.000114 +The output lambda is .... -0.058417 (13 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0317999364 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0587359986 RMS(Int)= 1.7612498907 + Iter 5: RMS(Cart)= 0.0000001115 RMS(Int)= 0.0000000822 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0152395201 0.0001000000 NO + MAX gradient 0.0559937418 0.0003000000 NO + RMS step 0.0317999364 0.0020000000 NO + MAX step 0.1011677559 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0535 Max(Angles) 4.87 + Max(Dihed) 5.08 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3695 0.012150 -0.0097 1.3598 + 2. B(O 2,C 1) 1.2608 0.040730 -0.0225 1.2383 + 3. B(C 3,C 1) 1.4580 -0.002262 0.0022 1.4602 + 4. B(C 4,C 3) 1.3193 -0.055994 0.0341 1.3534 + 5. B(C 5,C 4) 1.4570 -0.007546 0.0073 1.4643 + 6. B(C 6,C 5) 1.3974 -0.020178 0.0161 1.4135 + 7. B(C 7,C 6) 1.3766 -0.018349 0.0137 1.3903 + 8. B(C 8,C 7) 1.3792 -0.030644 0.0229 1.4021 + 9. B(O 9,C 8) 1.3890 0.023827 -0.0203 1.3687 + 10. B(C 10,C 8) 1.3797 -0.026433 0.0197 1.3995 + 11. B(C 11,C 10) 1.3949 -0.004715 0.0036 1.3985 + 12. B(C 11,C 5) 1.3741 -0.039991 0.0293 1.4034 + 13. B(H 12,O 0) 1.0307 0.046484 -0.0535 0.9771 + 14. B(H 13,C 3) 1.0804 -0.011349 0.0139 1.0943 + 15. B(H 14,C 4) 1.0720 -0.021595 0.0258 1.0978 + 16. B(H 15,C 6) 1.0796 -0.015573 0.0191 1.0987 + 17. B(H 16,C 7) 1.0826 -0.013218 0.0163 1.0989 + 18. B(H 17,O 9) 1.0211 0.039479 -0.0441 0.9770 + 19. B(H 18,C 10) 1.1003 0.000560 -0.0007 1.0996 + 20. B(H 19,C 11) 1.0586 -0.030898 0.0354 1.0940 + 21. A(C 1,O 0,H 12) 120.13 0.034903 -4.87 115.26 + 22. A(O 2,C 1,C 3) 119.91 -0.012242 1.52 121.43 + 23. A(O 0,C 1,O 2) 118.06 -0.024651 2.86 120.92 + 24. A(O 0,C 1,C 3) 122.03 0.036892 -4.38 117.65 + 25. A(C 4,C 3,H 13) 119.79 -0.006251 0.96 120.75 + 26. A(C 1,C 3,H 13) 120.13 0.017767 -2.41 117.72 + 27. A(C 1,C 3,C 4) 120.08 -0.011515 1.45 121.53 + 28. A(C 5,C 4,H 14) 118.84 0.010413 -1.37 117.47 + 29. A(C 3,C 4,H 14) 117.23 0.002228 -0.19 117.04 + 30. A(C 3,C 4,C 5) 123.93 -0.012642 1.56 125.49 + 31. A(C 6,C 5,C 11) 115.86 -0.006781 0.81 116.67 + 32. A(C 4,C 5,C 11) 123.84 0.000699 -0.08 123.76 + 33. A(C 4,C 5,C 6) 120.30 0.006082 -0.73 119.57 + 34. A(C 5,C 6,C 7) 122.27 0.003814 -0.44 121.83 + 35. A(C 7,C 6,H 15) 117.62 -0.004424 0.56 118.19 + 36. A(C 5,C 6,H 15) 120.11 0.000611 -0.13 119.98 + 37. A(C 8,C 7,H 16) 116.99 -0.006842 0.89 117.89 + 38. A(C 6,C 7,H 16) 122.13 0.002672 -0.42 121.72 + 39. A(C 6,C 7,C 8) 120.87 0.004170 -0.48 120.40 + 40. A(O 9,C 8,C 10) 118.51 0.003987 -0.47 118.05 + 41. A(C 7,C 8,C 10) 118.16 -0.006818 0.80 118.95 + 42. A(C 7,C 8,O 9) 123.33 0.002831 -0.33 123.00 + 43. A(C 8,O 9,H 17) 119.16 0.029316 -4.11 115.05 + 44. A(C 8,C 10,C 11) 120.22 0.001726 -0.22 120.00 + 45. A(C 11,C 10,H 18) 118.85 -0.004079 0.56 119.41 + 46. A(C 8,C 10,H 18) 120.93 0.002353 -0.34 120.59 + 47. A(C 5,C 11,C 10) 122.63 0.003889 -0.48 122.15 + 48. A(C 10,C 11,H 19) 116.69 -0.002801 0.36 117.05 + 49. A(C 5,C 11,H 19) 120.69 -0.001089 0.12 120.80 + 50. D(C 3,C 1,O 0,H 12) 141.09 -0.007490 5.08 146.18 + 51. D(O 2,C 1,O 0,H 12) -38.91 -0.006343 4.24 -34.67 + 52. D(H 13,C 3,C 1,O 2) 0.00 0.000258 -0.22 -0.22 + 53. D(C 4,C 3,C 1,O 0) 0.00 0.001438 -1.08 -1.08 + 54. D(C 4,C 3,C 1,O 2) -180.00 0.000270 -0.23 -180.23 + 55. D(H 13,C 3,C 1,O 0) -180.00 0.001426 -1.08 -181.08 + 56. D(C 5,C 4,C 3,C 1) -180.00 -0.000106 0.06 -179.93 + 57. D(H 14,C 4,C 3,H 13) -180.00 0.000057 -0.04 -180.04 + 58. D(H 14,C 4,C 3,C 1) 0.00 0.000044 -0.03 -0.03 + 59. D(C 5,C 4,C 3,H 13) 0.00 -0.000093 0.06 0.06 + 60. D(C 11,C 5,C 4,H 14) 180.00 -0.000033 0.02 180.01 + 61. D(C 6,C 5,C 4,H 14) -0.00 -0.000075 0.05 0.04 + 62. D(C 6,C 5,C 4,C 3) 180.00 0.000077 -0.05 179.95 + 63. D(C 11,C 5,C 4,C 3) -0.00 0.000119 -0.08 -0.08 + 64. D(C 7,C 6,C 5,C 4) 180.00 0.000019 -0.01 179.99 + 65. D(H 15,C 6,C 5,C 11) -180.00 -0.000257 0.17 -179.82 + 66. D(H 15,C 6,C 5,C 4) 0.00 -0.000218 0.15 0.15 + 67. D(C 7,C 6,C 5,C 11) 0.00 -0.000020 0.02 0.02 + 68. D(H 16,C 7,C 6,H 15) -0.00 -0.000280 0.18 0.18 + 69. D(H 16,C 7,C 6,C 5) -180.00 -0.000511 0.34 -179.66 + 70. D(C 8,C 7,C 6,H 15) 180.00 -0.000052 0.03 180.03 + 71. D(C 8,C 7,C 6,C 5) 0.00 -0.000283 0.19 0.19 + 72. D(C 10,C 8,C 7,H 16) 180.00 0.000501 -0.33 179.67 + 73. D(C 10,C 8,C 7,C 6) -0.00 0.000285 -0.19 -0.19 + 74. D(O 9,C 8,C 7,H 16) -0.00 -0.001000 0.66 0.66 + 75. D(O 9,C 8,C 7,C 6) -180.00 -0.001216 0.80 -179.20 + 76. D(H 17,O 9,C 8,C 10) 141.96 -0.004827 3.37 145.33 + 77. D(H 17,O 9,C 8,C 7) -38.04 -0.003321 2.37 -35.66 + 78. D(H 18,C 10,C 8,C 7) 180.00 -0.000180 0.12 180.12 + 79. D(C 11,C 10,C 8,O 9) 180.00 0.001432 -0.94 179.06 + 80. D(C 11,C 10,C 8,C 7) 0.00 0.000005 0.00 0.00 + 81. D(H 18,C 10,C 8,O 9) -0.00 0.001248 -0.82 -0.82 + 82. D(H 19,C 11,C 10,H 18) -0.00 0.000206 -0.14 -0.14 + 83. D(C 5,C 11,C 10,H 18) -180.00 -0.000137 0.09 -179.91 + 84. D(C 5,C 11,C 10,C 8) 0.00 -0.000318 0.21 0.21 + 85. D(H 19,C 11,C 5,C 6) -180.00 -0.000039 0.02 -179.98 + 86. D(H 19,C 11,C 5,C 4) 0.00 -0.000080 0.05 0.06 + 87. D(H 19,C 11,C 10,C 8) 180.00 0.000026 -0.02 179.98 + 88. D(C 10,C 11,C 5,C 6) -0.00 0.000318 -0.21 -0.21 + 89. D(C 10,C 11,C 5,C 4) -180.00 0.000277 -0.18 -180.18 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.704 %) +Internal coordinates : 0.000 s ( 0.739 %) +B/P matrices and projection : 0.001 s (28.722 %) +Hessian update/contruction : 0.000 s ( 8.272 %) +Making the step : 0.001 s (45.301 %) +Converting the step to Cartesian: 0.000 s ( 2.886 %) +Storing new data : 0.000 s ( 0.950 %) +Checking convergence : 0.000 s ( 0.845 %) +Final printing : 0.000 s (11.580 %) +Total time : 0.003 s + +Time for energy+gradient : 6.799 s +Time for complete geometry iter : 7.388 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.085891 -0.636015 -0.660544 + C -3.693066 0.407078 0.118323 + O -4.525611 1.164229 0.635032 + C -2.259344 0.610624 0.305594 + C -1.347813 -0.218278 -0.254444 + C 0.105530 -0.096783 -0.123060 + C 0.944852 -1.036997 -0.762987 + C 2.330184 -0.966025 -0.669871 + C 2.939818 0.053048 0.075579 + O 4.297554 0.182672 0.189933 + C 2.132189 0.997479 0.719206 + C 0.740088 0.915555 0.613129 + H -4.919328 -1.068145 -0.389540 + H -1.941450 1.460397 0.917483 + H -1.733964 -1.051540 -0.855906 + H 0.505627 -1.850803 -1.356191 + H 2.981139 -1.694854 -1.172618 + H 4.791976 -0.659213 0.225885 + H 2.581866 1.809123 1.309199 + H 0.155645 1.678445 1.135798 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.721214 -1.201893 -1.248247 + 1 C 6.0000 0 12.011 -6.978883 0.769266 0.223597 + 2 O 8.0000 0 15.999 -8.552165 2.200074 1.200036 + 3 C 6.0000 0 12.011 -4.269541 1.153913 0.577488 + 4 C 6.0000 0 12.011 -2.546998 -0.412485 -0.480830 + 5 C 6.0000 0 12.011 0.199424 -0.182894 -0.232550 + 6 C 6.0000 0 12.011 1.785512 -1.959641 -1.441837 + 7 C 6.0000 0 12.011 4.403410 -1.825523 -1.265872 + 8 C 6.0000 0 12.011 5.555450 0.100245 0.142823 + 9 O 8.0000 0 15.999 8.121199 0.345200 0.358922 + 10 C 6.0000 0 12.011 4.029254 1.884963 1.359103 + 11 C 6.0000 0 12.011 1.398564 1.730149 1.158645 + 12 H 1.0000 0 1.008 -9.296184 -2.018501 -0.736125 + 13 H 1.0000 0 1.008 -3.668808 2.759750 1.733792 + 14 H 1.0000 0 1.008 -3.276718 -1.987122 -1.617428 + 15 H 1.0000 0 1.008 0.955496 -3.497512 -2.562830 + 16 H 1.0000 0 1.008 5.633536 -3.202809 -2.215927 + 17 H 1.0000 0 1.008 9.055521 -1.245731 0.426860 + 18 H 1.0000 0 1.008 4.879019 3.418747 2.474028 + 19 H 1.0000 0 1.008 0.294126 3.171802 2.146347 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.359774298028 0.00000000 0.00000000 + O 2 1 0 1.238304437650 120.91877727 0.00000000 + C 2 1 3 1.460157668773 117.64923417 180.85031104 + C 4 2 1 1.353369402618 121.52568091 358.91750948 + C 5 4 2 1.464319329685 125.48802525 180.06544801 + C 6 5 4 1.413495686303 119.57296919 179.94821854 + C 7 6 5 1.390270608443 121.83018401 179.98597403 + C 8 7 6 1.402090043876 120.39593293 0.18753813 + O 9 8 7 1.368695001409 122.99583595 180.80207165 + C 9 8 7 1.399453881952 118.95341428 359.80542599 + C 11 9 8 1.398538108249 120.00201418 0.00000000 + H 1 2 3 0.977137683476 115.26408120 325.32847498 + H 4 2 1 1.094339488287 117.72244281 178.92544961 + H 5 4 2 1.097813352224 117.04463518 359.97077140 + H 7 6 5 1.098676685046 119.98383145 0.14581933 + H 8 7 6 1.098948859612 121.71820883 180.33519045 + H 10 9 8 0.976993116759 115.05434139 324.33999241 + H 11 9 8 1.099575329302 120.59095166 180.12272562 + H 12 11 9 1.093964861445 117.04534443 179.97952984 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.569601027219 0.00000000 0.00000000 + O 2 1 0 2.340056257579 120.91877727 0.00000000 + C 2 1 3 2.759298106326 117.64923417 180.85031104 + C 4 2 1 2.557497528976 121.52568091 358.91750948 + C 5 4 2 2.767162505712 125.48802525 180.06544801 + C 6 5 4 2.671119738592 119.57296919 179.94821854 + C 7 6 5 2.627230701997 121.83018401 179.98597403 + C 8 7 6 2.649566198023 120.39593293 0.18753813 + O 9 8 7 2.586458713530 122.99583595 180.80207165 + C 9 8 7 2.644584573942 118.95341428 359.80542599 + C 11 9 8 2.642854012443 120.00201418 0.00000000 + H 1 2 3 1.846522616904 115.26408120 325.32847498 + H 4 2 1 2.068001930398 117.72244281 178.92544961 + H 5 4 2 2.074566581866 117.04463518 359.97077140 + H 7 6 5 2.076198044462 119.98383145 0.14581933 + H 8 7 6 2.076712379852 121.71820883 180.33519045 + H 10 9 8 1.846249425401 115.05434139 324.33999241 + H 11 9 8 2.077896235997 120.59095166 180.12272562 + H 12 11 9 2.067293988265 117.04534443 179.97952984 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3825 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9864 + la=0 lb=0: 1147 shell pairs + la=1 lb=0: 1392 shell pairs + la=1 lb=1: 446 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.62 + MB left = 4087.38 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.278247624072 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.673e-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 ... 98118 +Total number of batches ... 1541 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -572.3486228354954619 0.00e+00 2.50e-03 2.26e-02 2.18e-02 0.700 0.1 + 2 -572.3508486606867791 -2.23e-03 2.05e-03 1.88e-02 1.65e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -572.3523777157784025 -1.53e-03 1.44e-03 1.31e-02 1.18e-02 0.700 0.1 + 4 -572.3534155403669956 -1.04e-03 3.50e-03 3.27e-02 8.32e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3558741620533965 -2.46e-03 2.48e-04 2.27e-03 1.49e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -572.3558833865627093 -9.22e-06 2.82e-04 2.95e-03 4.50e-04 0.2 + 7 -572.3558500478304722 3.33e-05 2.19e-04 2.50e-03 1.27e-03 0.2 + 8 -572.3558883768575924 -3.83e-05 1.24e-04 1.37e-03 1.91e-04 0.2 + 9 -572.3558846894418366 3.69e-06 8.76e-05 9.03e-04 5.19e-04 0.2 + 10 -572.3558890493166018 -4.36e-06 4.95e-05 5.20e-04 7.48e-05 0.2 + 11 -572.3558883639825581 6.85e-07 3.50e-05 3.17e-04 1.61e-04 0.2 + 12 -572.3558892337098314 -8.70e-07 1.00e-05 8.89e-05 2.00e-05 0.2 + 13 -572.3558892048506550 2.89e-08 6.77e-06 6.50e-05 4.10e-05 0.2 + 14 -572.3558892429309708 -3.81e-08 3.11e-06 2.18e-05 4.56e-06 0.1 + 15 -572.3558892435723919 -6.41e-10 2.05e-06 1.45e-05 1.07e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.35588924443118 Eh -15574.59554 eV + +Components: +Nuclear Repulsion : 614.27824762407158 Eh 16715.36091 eV +Electronic Energy : -1186.63413686850276 Eh -32289.95645 eV +One Electron Energy: -1997.37585916609601 Eh -54351.36030 eV +Two Electron Energy: 810.74172229759324 Eh 22061.40384 eV + +Virial components: +Potential Energy : -1139.47082858367685 Eh -31006.57759 eV +Kinetic Energy : 567.11493933924567 Eh 15431.98205 eV +Virial Ratio : 2.00924142451844 + +DFT components: +N(Alpha) : 43.000041503960 electrons +N(Beta) : 43.000041503960 electrons +N(Total) : 86.000083007920 electrons +E(X) : -73.882675061942 Eh +E(C) : -2.894013035210 Eh +E(XC) : -76.776688097152 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.4142e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4458e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0499e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4946e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0660e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7492e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021133200 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.377022444362 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000224628 -0.000120744 -0.000102276 + 2 C : -0.000281705 0.000026794 0.000014729 + 3 O : -0.000221617 0.000128077 0.000083576 + 4 C : -0.000287653 0.000108006 0.000063822 + 5 C : -0.000184068 -0.000082799 -0.000067719 + 6 C : -0.000011203 -0.000047692 -0.000035404 + 7 C : 0.000040415 -0.000281314 -0.000200333 + 8 C : 0.000225513 -0.000208078 -0.000143997 + 9 C : 0.000286809 0.000012767 0.000017529 + 10 O : 0.000390212 0.000013051 0.000030525 + 11 C : 0.000214257 0.000229243 0.000165470 + 12 C : 0.000047532 0.000230022 0.000163210 + 13 H : -0.000062280 -0.000024438 -0.000003056 + 14 H : -0.000075938 0.000069508 0.000046028 + 15 H : -0.000065706 -0.000055635 -0.000043944 + 16 H : 0.000000868 -0.000114483 -0.000081740 + 17 H : 0.000065576 -0.000084435 -0.000060662 + 18 H : 0.000078058 -0.000001765 0.000009294 + 19 H : 0.000055393 0.000091842 0.000065658 + 20 H : 0.000010164 0.000112073 0.000079289 + +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 ... 0.0010759531 +RMS gradient ... 0.0001389050 +MAX gradient ... 0.0003902117 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.021731147 0.018225334 0.008960691 + 2 C : 0.037734550 -0.026710656 -0.020193211 + 3 O : -0.011516949 0.012907705 0.003367523 + 4 C : -0.001697113 0.009348100 0.010397176 + 5 C : -0.012280266 -0.001050278 -0.001746011 + 6 C : 0.005573476 0.008521506 0.006256836 + 7 C : 0.001729134 0.004400787 0.002795950 + 8 C : -0.005964884 0.003904298 0.000606812 + 9 C : -0.014935510 0.005386309 -0.002214686 + 10 O : 0.000117720 -0.007509987 -0.005704058 + 11 C : 0.009051911 -0.007881230 -0.002534014 + 12 C : -0.008481925 -0.007884476 -0.004609485 + 13 H : 0.003123515 -0.014854973 -0.003276939 + 14 H : 0.005430061 -0.003830189 -0.001696386 + 15 H : -0.000653928 0.002904992 0.001934336 + 16 H : 0.002679670 0.000699970 0.000653185 + 17 H : 0.001238819 0.002449178 0.002026206 + 18 H : 0.009242905 0.001604244 0.005992189 + 19 H : -0.002590310 0.001442326 0.000500203 + 20 H : 0.003930271 -0.002072960 -0.001516318 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000925906 0.0000787237 -0.0000520398 + +Norm of the Cartesian gradient ... 0.0737918017 +RMS gradient ... 0.0095264806 +MAX gradient ... 0.0377345495 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.851 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.039 sec ( 4.6%) +RI-J Coulomb gradient .... 0.226 sec ( 26.5%) +XC gradient .... 0.547 sec ( 64.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.377022444 Eh +Current gradient norm .... 0.073791802 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 .... 0.920762128 +Lowest eigenvalues of augmented Hessian: + -0.013567463 0.016178211 0.016245010 0.019573631 0.023445289 +Length of the computed step .... 0.423697348 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015130 + iter: 5 x= -0.011039 g= 28.318710 f(x)= 0.287666 + iter: 10 x= -0.032937 g= 2.492245 f(x)= 0.000002 +The output lambda is .... -0.032937 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0317999364 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0464022981 RMS(Int)= 0.6667170868 + Iter 5: RMS(Cart)= 0.0000011030 RMS(Int)= 0.0000008636 +done +Storing new coordinates .... done +The predicted energy change is .... -0.007046741 +Previously predicted energy change .... -0.021711059 +Actually observed energy change .... -0.025657889 +Ratio of predicted to observed change .... 1.181788938 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0256578892 0.0000050000 NO + RMS gradient 0.0054859459 0.0001000000 NO + MAX gradient 0.0226466835 0.0003000000 NO + RMS step 0.0317999364 0.0020000000 NO + MAX step 0.1529386718 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0156 Max(Angles) 4.97 + Max(Dihed) 8.76 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,O 0) 1.3598 -0.000464 -0.0002 1.3596 + 2. B(O 2,C 1) 1.2383 0.017040 -0.0156 1.2227 + 3. B(C 3,C 1) 1.4602 -0.004588 0.0067 1.4669 + 4. B(C 4,C 3) 1.3534 -0.011663 0.0132 1.3666 + 5. B(C 5,C 4) 1.4643 0.002036 -0.0025 1.4619 + 6. B(C 6,C 5) 1.4135 -0.003709 0.0055 1.4190 + 7. B(C 7,C 6) 1.3903 -0.005185 0.0067 1.3970 + 8. B(C 8,C 7) 1.4021 -0.007971 0.0105 1.4126 + 9. B(O 9,C 8) 1.3687 0.008751 -0.0124 1.3563 + 10. B(C 10,C 8) 1.3995 -0.008946 0.0113 1.4108 + 11. B(C 11,C 10) 1.3985 0.001246 -0.0012 1.3973 + 12. B(C 11,C 5) 1.4034 -0.011242 0.0143 1.4176 + 13. B(H 12,O 0) 0.9771 0.002997 -0.0079 0.9692 + 14. B(H 13,C 3) 1.0943 -0.002346 0.0050 1.0993 + 15. B(H 14,C 4) 1.0978 -0.003034 0.0067 1.1045 + 16. B(H 15,C 6) 1.0987 -0.001943 0.0045 1.1032 + 17. B(H 16,C 7) 1.0989 -0.001818 0.0041 1.1031 + 18. B(H 17,O 9) 0.9770 0.003515 -0.0082 0.9687 + 19. B(H 18,C 10) 1.0996 0.000274 -0.0006 1.0990 + 20. B(H 19,C 11) 1.0940 -0.004270 0.0092 1.1031 + 21. A(C 1,O 0,H 12) 115.26 0.022647 -4.97 110.29 + 22. A(O 2,C 1,C 3) 121.43 -0.008700 1.65 123.08 + 23. A(O 0,C 1,O 2) 120.92 -0.009366 1.79 122.71 + 24. A(O 0,C 1,C 3) 117.65 0.018068 -3.45 114.20 + 25. A(C 4,C 3,H 13) 120.75 -0.002882 0.74 121.49 + 26. A(C 1,C 3,H 13) 117.72 0.010366 -2.22 115.51 + 27. A(C 1,C 3,C 4) 121.53 -0.007484 1.48 123.00 + 28. A(C 5,C 4,H 14) 117.47 0.005052 -1.06 116.40 + 29. A(C 3,C 4,H 14) 117.04 0.001233 -0.18 116.87 + 30. A(C 3,C 4,C 5) 125.49 -0.006285 1.24 126.73 + 31. A(C 6,C 5,C 11) 116.67 -0.003233 0.60 117.27 + 32. A(C 4,C 5,C 11) 123.76 0.000911 -0.16 123.60 + 33. A(C 4,C 5,C 6) 119.57 0.002322 -0.45 119.12 + 34. A(C 5,C 6,C 7) 121.83 0.001208 -0.23 121.60 + 35. A(C 7,C 6,H 15) 118.19 -0.002762 0.58 118.77 + 36. A(C 5,C 6,H 15) 119.98 0.001555 -0.35 119.64 + 37. A(C 8,C 7,H 16) 117.89 -0.003908 0.82 118.70 + 38. A(C 6,C 7,H 16) 121.72 0.002077 -0.48 121.24 + 39. A(C 6,C 7,C 8) 120.40 0.001832 -0.34 120.06 + 40. A(O 9,C 8,C 10) 118.04 0.000404 -0.10 117.94 + 41. A(C 7,C 8,C 10) 118.95 -0.001990 0.41 119.36 + 42. A(C 7,C 8,O 9) 123.00 0.001597 -0.31 122.69 + 43. A(C 8,O 9,H 17) 115.05 0.016983 -3.77 111.29 + 44. A(C 8,C 10,C 11) 120.00 0.000163 -0.04 119.96 + 45. A(C 11,C 10,H 18) 119.41 -0.003171 0.69 120.10 + 46. A(C 8,C 10,H 18) 120.59 0.003008 -0.65 119.94 + 47. A(C 5,C 11,C 10) 122.15 0.002022 -0.40 121.75 + 48. A(C 10,C 11,H 19) 117.05 -0.003023 0.62 117.67 + 49. A(C 5,C 11,H 19) 120.80 0.001002 -0.22 120.59 + 50. D(C 3,C 1,O 0,H 12) 146.18 -0.007573 8.48 154.66 + 51. D(O 2,C 1,O 0,H 12) -34.67 -0.007530 8.76 -25.91 + 52. D(H 13,C 3,C 1,O 2) -0.22 0.000666 -0.99 -1.21 + 53. D(C 4,C 3,C 1,O 0) -1.08 0.000731 -0.72 -1.81 + 54. D(C 4,C 3,C 1,O 2) 179.77 0.000692 -1.02 178.75 + 55. D(H 13,C 3,C 1,O 0) 178.93 0.000705 -0.69 178.23 + 56. D(C 5,C 4,C 3,C 1) -179.93 -0.000019 0.01 -179.92 + 57. D(H 14,C 4,C 3,H 13) 179.96 0.000086 -0.08 179.88 + 58. D(H 14,C 4,C 3,C 1) -0.03 0.000058 -0.05 -0.08 + 59. D(C 5,C 4,C 3,H 13) 0.06 0.000009 -0.02 0.04 + 60. D(C 11,C 5,C 4,H 14) -179.99 -0.000000 -0.02 -180.00 + 61. D(C 6,C 5,C 4,H 14) 0.04 -0.000002 -0.02 0.02 + 62. D(C 6,C 5,C 4,C 3) 179.95 0.000071 -0.09 179.86 + 63. D(C 11,C 5,C 4,C 3) -0.08 0.000073 -0.08 -0.16 + 64. D(C 7,C 6,C 5,C 4) 179.99 0.000048 -0.05 179.93 + 65. D(H 15,C 6,C 5,C 11) -179.82 -0.000138 0.14 -179.69 + 66. D(H 15,C 6,C 5,C 4) 0.15 -0.000135 0.14 0.29 + 67. D(C 7,C 6,C 5,C 11) 0.02 0.000045 -0.06 -0.05 + 68. D(H 16,C 7,C 6,H 15) 0.18 -0.000137 0.13 0.31 + 69. D(H 16,C 7,C 6,C 5) -179.66 -0.000324 0.32 -179.34 + 70. D(C 8,C 7,C 6,H 15) -179.97 -0.000032 0.03 -179.94 + 71. D(C 8,C 7,C 6,C 5) 0.19 -0.000219 0.23 0.41 + 72. D(C 10,C 8,C 7,H 16) 179.66 0.000313 -0.29 179.38 + 73. D(C 10,C 8,C 7,C 6) -0.19 0.000203 -0.20 -0.39 + 74. D(O 9,C 8,C 7,H 16) 0.66 -0.000431 0.36 1.02 + 75. D(O 9,C 8,C 7,C 6) -179.20 -0.000540 0.45 -178.75 + 76. D(H 17,O 9,C 8,C 10) 145.33 -0.004700 5.52 150.84 + 77. D(H 17,O 9,C 8,C 7) -35.66 -0.003985 4.87 -30.79 + 78. D(H 18,C 10,C 8,C 7) -179.88 -0.000050 0.03 -179.85 + 79. D(C 11,C 10,C 8,O 9) 179.06 0.000715 -0.60 178.45 + 80. D(C 11,C 10,C 8,C 7) 0.00 -0.000005 0.01 0.01 + 81. D(H 18,C 10,C 8,O 9) -0.82 0.000670 -0.58 -1.41 + 82. D(H 19,C 11,C 10,H 18) -0.14 0.000098 -0.07 -0.21 + 83. D(C 5,C 11,C 10,H 18) -179.91 -0.000118 0.14 -179.78 + 84. D(C 5,C 11,C 10,C 8) 0.21 -0.000170 0.16 0.36 + 85. D(H 19,C 11,C 5,C 6) -179.98 -0.000058 0.08 -179.90 + 86. D(H 19,C 11,C 5,C 4) 0.05 -0.000061 0.07 0.13 + 87. D(H 19,C 11,C 10,C 8) 179.98 0.000045 -0.05 179.93 + 88. D(C 10,C 11,C 5,C 6) -0.21 0.000157 -0.13 -0.34 + 89. D(C 10,C 11,C 5,C 4) 179.82 0.000154 -0.14 179.68 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.320 %) +Internal coordinates : 0.000 s ( 0.396 %) +B/P matrices and projection : 0.003 s (57.412 %) +Hessian update/contruction : 0.000 s ( 9.267 %) +Making the step : 0.001 s (24.242 %) +Converting the step to Cartesian: 0.000 s ( 1.507 %) +Storing new data : 0.000 s ( 0.452 %) +Checking convergence : 0.000 s ( 0.546 %) +Final printing : 0.000 s ( 5.858 %) +Total time : 0.005 s + +Time for energy+gradient : 6.436 s +Time for complete geometry iter : 6.982 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.036805 -0.656648 -0.667253 + C -3.718829 0.399557 0.127654 + O -4.564115 1.121933 0.636234 + C -2.277542 0.602733 0.309845 + C -1.334623 -0.220111 -0.239056 + C 0.116181 -0.095707 -0.109746 + C 0.950778 -1.048583 -0.749230 + C 2.343166 -0.978142 -0.660988 + C 2.953518 0.054299 0.085317 + O 4.299431 0.187762 0.186324 + C 2.144029 1.013132 0.730033 + C 0.752723 0.934997 0.626579 + H -4.920656 -0.988354 -0.447908 + H -1.995645 1.469535 0.924415 + H -1.703041 -1.069511 -0.841347 + H 0.496658 -1.864330 -1.336836 + H 2.986624 -1.715951 -1.169324 + H 4.742793 -0.672194 0.137516 + H 2.608871 1.821910 1.311075 + H 0.156485 1.703671 1.146693 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.628456 -1.240885 -1.260926 + 1 C 6.0000 0 12.011 -7.027569 0.755054 0.241231 + 2 O 8.0000 0 15.999 -8.624928 2.120146 1.202308 + 3 C 6.0000 0 12.011 -4.303931 1.139000 0.585521 + 4 C 6.0000 0 12.011 -2.522072 -0.415950 -0.451750 + 5 C 6.0000 0 12.011 0.219550 -0.180861 -0.207389 + 6 C 6.0000 0 12.011 1.796709 -1.981534 -1.415839 + 7 C 6.0000 0 12.011 4.427942 -1.848420 -1.249087 + 8 C 6.0000 0 12.011 5.581341 0.102610 0.161226 + 9 O 8.0000 0 15.999 8.124747 0.354818 0.352102 + 10 C 6.0000 0 12.011 4.051627 1.914543 1.379562 + 11 C 6.0000 0 12.011 1.422440 1.766888 1.184063 + 12 H 1.0000 0 1.008 -9.298691 -1.867717 -0.846423 + 13 H 1.0000 0 1.008 -3.771222 2.777019 1.746891 + 14 H 1.0000 0 1.008 -3.218280 -2.021083 -1.589916 + 15 H 1.0000 0 1.008 0.938548 -3.523073 -2.526253 + 16 H 1.0000 0 1.008 5.643901 -3.242678 -2.209702 + 17 H 1.0000 0 1.008 8.962579 -1.270262 0.259868 + 18 H 1.0000 0 1.008 4.930051 3.442912 2.477573 + 19 H 1.0000 0 1.008 0.295714 3.219472 2.166936 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.359615564180 0.00000000 0.00000000 + O 2 1 0 1.222697426081 122.71539474 0.00000000 + C 2 1 3 1.466895743339 114.20496008 180.55961016 + C 4 2 1 1.366550508880 123.00185798 358.19218491 + C 5 4 2 1.461858020429 126.72754487 180.07680922 + C 6 5 4 1.418965234889 119.12482111 179.86229687 + C 7 6 5 1.396959034479 121.59554909 179.93092088 + C 8 7 6 1.412598844839 120.05892317 0.41343492 + O 9 8 7 1.356279973506 122.68648370 181.24912698 + C 9 8 7 1.410777491209 119.35763302 359.60610452 + C 11 9 8 1.397332964946 119.96535509 0.00000000 + H 1 2 3 0.969191962369 110.29378577 334.09406016 + H 4 2 1 1.099321816431 115.50548110 178.23039874 + H 5 4 2 1.104521019577 116.86747892 359.91814194 + H 7 6 5 1.103154208323 119.63696699 0.28521674 + H 8 7 6 1.103089220982 121.23699450 180.65339172 + H 10 9 8 0.968749387974 111.28832045 329.21935496 + H 11 9 8 1.099004447749 119.93943634 180.15356712 + H 12 11 9 1.103122077694 117.66472884 179.93192586 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.569301063717 0.00000000 0.00000000 + O 2 1 0 2.310563279943 122.71539474 0.00000000 + C 2 1 3 2.772031221926 114.20496008 180.55961016 + C 4 2 1 2.582406209953 123.00185798 358.19218491 + C 5 4 2 2.762511305288 126.72754487 180.07680922 + C 6 5 4 2.681455687495 119.12482111 179.86229687 + C 7 6 5 2.639869995473 121.59554909 179.93092088 + C 8 7 6 2.669424953839 120.05892317 0.41343492 + O 9 8 7 2.562997710849 122.68648370 181.24912698 + C 9 8 7 2.665983094286 119.35763302 359.60610452 + C 11 9 8 2.640576621649 119.96535509 0.00000000 + H 1 2 3 1.831507380076 110.29378577 334.09406016 + H 4 2 1 2.077417166100 115.50548110 178.23039874 + H 5 4 2 2.087242236161 116.86747892 359.91814194 + H 7 6 5 2.084659337213 119.63696699 0.28521674 + H 8 7 6 2.084536528937 121.23699450 180.65339172 + H 10 9 8 1.830671035675 111.28832045 329.21935496 + H 11 9 8 2.076817426207 119.93943634 180.15356712 + H 12 11 9 2.084598619123 117.66472884 179.93192586 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3819 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9848 + la=0 lb=0: 1145 shell pairs + la=1 lb=0: 1390 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.348555086397 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.842e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 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 ... 98129 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -572.3578757057609891 0.00e+00 1.45e-03 1.18e-02 2.73e-02 0.700 0.2 + 2 -572.3596353914265364 -1.76e-03 1.23e-03 1.05e-02 1.98e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -572.3609077751734731 -1.27e-03 8.87e-04 7.73e-03 1.35e-02 0.700 0.1 + 4 -572.3617770695148010 -8.69e-04 2.14e-03 1.83e-02 9.62e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3638631155738494 -2.09e-03 1.48e-04 1.81e-03 8.85e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3638659027917583 -2.79e-06 1.79e-04 1.90e-03 3.33e-04 0.2 + 7 -572.3638542420499107 1.17e-05 1.35e-04 1.49e-03 7.76e-04 0.1 + 8 -572.3638682148612133 -1.40e-05 9.37e-05 9.22e-04 1.07e-04 0.1 + 9 -572.3638664256275206 1.79e-06 6.47e-05 5.96e-04 2.92e-04 0.2 + 10 -572.3638686930833046 -2.27e-06 3.65e-05 4.85e-04 7.99e-05 0.2 + 11 -572.3638681947977602 4.98e-07 2.66e-05 3.40e-04 1.52e-04 0.2 + 12 -572.3638687930708784 -5.98e-07 7.66e-06 6.81e-05 1.52e-05 0.2 + 13 -572.3638687764412225 1.66e-08 5.20e-06 4.69e-05 3.33e-05 0.2 + 14 -572.3638687960919924 -1.97e-08 1.61e-06 1.34e-05 2.79e-06 0.2 + 15 -572.3638687958903120 2.02e-10 1.15e-06 9.14e-06 6.58e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.36386879551173 Eh -15574.81268 eV + +Components: +Nuclear Repulsion : 613.34855508639680 Eh 16690.06269 eV +Electronic Energy : -1185.71242388190853 Eh -32264.87537 eV +One Electron Energy: -1995.43553204152067 Eh -54298.56131 eV +Two Electron Energy: 809.72310815961214 Eh 22033.68594 eV + +Virial components: +Potential Energy : -1139.42204432373092 Eh -31005.25010 eV +Kinetic Energy : 567.05817552821929 Eh 15430.43742 eV +Virial Ratio : 2.00935652371531 + +DFT components: +N(Alpha) : 43.000018944790 electrons +N(Beta) : 43.000018944790 electrons +N(Total) : 86.000037889580 electrons +E(X) : -73.864681690863 Eh +E(C) : -2.893041532722 Eh +E(XC) : -76.757723223585 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0168e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.1441e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1482e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.8540e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.5805e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7680e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021067986 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.384936781883 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000218512 -0.000122571 -0.000104082 + 2 C : -0.000279196 0.000026075 0.000014247 + 3 O : -0.000222204 0.000121801 0.000082014 + 4 C : -0.000290996 0.000105028 0.000062190 + 5 C : -0.000182828 -0.000083562 -0.000066335 + 6 C : -0.000011183 -0.000046802 -0.000033924 + 7 C : 0.000034615 -0.000284961 -0.000199605 + 8 C : 0.000228256 -0.000211738 -0.000143825 + 9 C : 0.000288025 0.000013439 0.000018031 + 10 O : 0.000390026 0.000011566 0.000027259 + 11 C : 0.000212053 0.000234004 0.000167258 + 12 C : 0.000047067 0.000238054 0.000166393 + 13 H : -0.000061619 -0.000019065 -0.000003008 + 14 H : -0.000076547 0.000069988 0.000046147 + 15 H : -0.000064524 -0.000056201 -0.000043087 + 16 H : 0.000000430 -0.000114072 -0.000080224 + 17 H : 0.000064577 -0.000085184 -0.000060406 + 18 H : 0.000077357 0.000000385 0.000008002 + 19 H : 0.000054927 0.000091155 0.000064543 + 20 H : 0.000010276 0.000112660 0.000078414 + +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 ... 0.0010784561 +RMS gradient ... 0.0001392281 +MAX gradient ... 0.0003900263 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.014642582 0.011812815 0.004304190 + 2 C : 0.006709019 -0.010296233 -0.005724537 + 3 O : 0.002095495 0.003154498 -0.002675140 + 4 C : -0.009026021 0.006387492 0.007747025 + 5 C : 0.000479709 -0.004165479 -0.003428558 + 6 C : 0.001017531 0.002718418 0.002025284 + 7 C : -0.000283843 0.000698621 0.000142847 + 8 C : -0.002468986 -0.000685899 -0.002765769 + 9 C : 0.001647562 0.002855654 0.001552954 + 10 O : -0.001865020 -0.008295716 -0.006906868 + 11 C : 0.005726294 -0.000922470 0.001972909 + 12 C : -0.002484797 -0.002728227 -0.001576313 + 13 H : 0.010556783 -0.006751592 -0.000655222 + 14 H : 0.002585397 -0.000784510 -0.000001997 + 15 H : -0.001004087 -0.000779068 -0.000616252 + 16 H : 0.000711620 -0.001336043 -0.000911013 + 17 H : 0.001728199 0.000119843 0.000287819 + 18 H : 0.000078192 0.005998959 0.005494483 + 19 H : -0.002069103 0.000815554 0.000268684 + 20 H : 0.000508637 0.002183384 0.001465473 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001023013 0.0001126314 -0.0001285079 + +Norm of the Cartesian gradient ... 0.0354255870 +RMS gradient ... 0.0045734236 +MAX gradient ... 0.0146425815 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.845 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.038 sec ( 4.5%) +RI-J Coulomb gradient .... 0.223 sec ( 26.5%) +XC gradient .... 0.544 sec ( 64.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.384936782 Eh +Current gradient norm .... 0.035425587 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 .... 0.900624100 +Lowest eigenvalues of augmented Hessian: + -0.007328744 0.016172927 0.016245003 0.019579155 0.023200291 +Length of the computed step .... 0.482553077 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015117 + iter: 5 x= -0.001401 g= 90.523139 f(x)= 0.495155 + iter: 10 x= -0.009307 g= 13.787639 f(x)= 0.000000 +The output lambda is .... -0.009307 (11 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0476999046 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0679963782 RMS(Int)= 0.0465957822 + Iter 5: RMS(Cart)= 0.0000213981 RMS(Int)= 0.0000160615 +done +Storing new coordinates .... done +The predicted energy change is .... -0.004391930 +Previously predicted energy change .... -0.007046741 +Actually observed energy change .... -0.007914338 +Ratio of predicted to observed change .... 1.123120265 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0079143375 0.0000050000 NO + RMS gradient 0.0025217364 0.0001000000 NO + MAX gradient 0.0112271629 0.0003000000 NO + RMS step 0.0476999046 0.0020000000 NO + MAX step 0.2550195625 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0077 Max(Angles) 4.23 + Max(Dihed) 14.61 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,O 0) 1.3596 -0.005106 0.0055 1.3651 + 2. B(O 2,C 1) 1.2227 -0.000699 -0.0056 1.2171 + 3. B(C 3,C 1) 1.4669 -0.003757 0.0077 1.4746 + 4. B(C 4,C 3) 1.3666 0.004506 0.0026 1.3691 + 5. B(C 5,C 4) 1.4619 0.002445 -0.0036 1.4582 + 6. B(C 6,C 5) 1.4190 0.002067 0.0004 1.4193 + 7. B(C 7,C 6) 1.3970 0.000469 0.0025 1.3995 + 8. B(C 8,C 7) 1.4126 0.001468 0.0032 1.4158 + 9. B(O 9,C 8) 1.3563 -0.002104 -0.0021 1.3542 + 10. B(C 10,C 8) 1.4108 -0.000479 0.0054 1.4162 + 11. B(C 11,C 10) 1.3973 0.002293 -0.0028 1.3946 + 12. B(C 11,C 5) 1.4176 0.000338 0.0062 1.4238 + 13. B(H 12,O 0) 0.9692 -0.007464 0.0068 0.9760 + 14. B(H 13,C 3) 1.0993 0.000042 0.0025 1.1018 + 15. B(H 14,C 4) 1.1045 0.001271 0.0017 1.1063 + 16. B(H 15,C 6) 1.1032 0.001180 0.0006 1.1038 + 17. B(H 16,C 7) 1.1031 0.000795 0.0010 1.1041 + 18. B(H 17,O 9) 0.9687 -0.005568 0.0037 0.9725 + 19. B(H 18,C 10) 1.0990 -0.000132 0.0001 1.0991 + 20. B(H 19,C 11) 1.1031 0.001938 0.0022 1.1053 + 21. A(C 1,O 0,H 12) 110.29 0.011227 -4.23 106.06 + 22. A(O 2,C 1,C 3) 123.08 -0.003774 1.25 124.33 + 23. A(O 0,C 1,O 2) 122.72 0.001051 0.52 123.23 + 24. A(O 0,C 1,C 3) 114.20 0.002723 -1.76 112.44 + 25. A(C 4,C 3,H 13) 121.49 -0.000966 0.54 122.04 + 26. A(C 1,C 3,H 13) 115.51 0.004586 -1.78 113.73 + 27. A(C 1,C 3,C 4) 123.00 -0.003621 1.23 124.23 + 28. A(C 5,C 4,H 14) 116.40 0.001634 -0.74 115.67 + 29. A(C 3,C 4,H 14) 116.87 0.000349 -0.11 116.76 + 30. A(C 3,C 4,C 5) 126.73 -0.001983 0.85 127.57 + 31. A(C 6,C 5,C 11) 117.27 -0.000622 0.33 117.61 + 32. A(C 4,C 5,C 11) 123.60 0.000567 -0.15 123.45 + 33. A(C 4,C 5,C 6) 119.12 0.000054 -0.18 118.94 + 34. A(C 5,C 6,C 7) 121.60 -0.000095 -0.08 121.51 + 35. A(C 7,C 6,H 15) 118.77 -0.001324 0.50 119.26 + 36. A(C 5,C 6,H 15) 119.64 0.001419 -0.42 119.22 + 37. A(C 8,C 7,H 16) 118.70 -0.001759 0.68 119.38 + 38. A(C 6,C 7,H 16) 121.24 0.001497 -0.50 120.74 + 39. A(C 6,C 7,C 8) 120.06 0.000262 -0.18 119.88 + 40. A(O 9,C 8,C 10) 117.94 -0.000410 -0.00 117.94 + 41. A(C 7,C 8,C 10) 119.36 0.000259 0.13 119.49 + 42. A(C 7,C 8,O 9) 122.69 0.000155 -0.14 122.55 + 43. A(C 8,O 9,H 17) 111.29 0.006089 -2.68 108.61 + 44. A(C 8,C 10,C 11) 119.97 -0.000520 0.08 120.04 + 45. A(C 11,C 10,H 18) 120.10 -0.002055 0.70 120.80 + 46. A(C 8,C 10,H 18) 119.94 0.002575 -0.78 119.16 + 47. A(C 5,C 11,C 10) 121.75 0.000717 -0.29 121.46 + 48. A(C 10,C 11,H 19) 117.66 -0.002284 0.69 118.36 + 49. A(C 5,C 11,H 19) 120.59 0.001567 -0.40 120.18 + 50. D(C 3,C 1,O 0,H 12) 154.65 -0.006859 14.61 169.27 + 51. D(O 2,C 1,O 0,H 12) -25.91 -0.006906 14.53 -11.38 + 52. D(H 13,C 3,C 1,O 2) -1.21 0.000454 -1.14 -2.35 + 53. D(C 4,C 3,C 1,O 0) -1.81 0.000528 -1.42 -3.23 + 54. D(C 4,C 3,C 1,O 2) 178.75 0.000544 -1.33 177.42 + 55. D(H 13,C 3,C 1,O 0) 178.23 0.000438 -1.23 177.00 + 56. D(C 5,C 4,C 3,C 1) -179.92 -0.000039 0.09 -179.83 + 57. D(H 14,C 4,C 3,H 13) 179.88 0.000099 -0.18 179.70 + 58. D(H 14,C 4,C 3,C 1) -0.08 0.000002 0.02 -0.07 + 59. D(C 5,C 4,C 3,H 13) 0.04 0.000058 -0.10 -0.06 + 60. D(C 11,C 5,C 4,H 14) 180.00 0.000010 -0.05 179.95 + 61. D(C 6,C 5,C 4,H 14) 0.02 0.000028 -0.09 -0.07 + 62. D(C 6,C 5,C 4,C 3) 179.86 0.000067 -0.17 179.70 + 63. D(C 11,C 5,C 4,C 3) -0.16 0.000049 -0.13 -0.29 + 64. D(C 7,C 6,C 5,C 4) 179.93 0.000043 -0.08 179.85 + 65. D(H 15,C 6,C 5,C 11) -179.69 -0.000029 0.06 -179.64 + 66. D(H 15,C 6,C 5,C 4) 0.29 -0.000045 0.09 0.38 + 67. D(C 7,C 6,C 5,C 11) -0.05 0.000059 -0.12 -0.17 + 68. D(H 16,C 7,C 6,H 15) 0.30 -0.000043 0.09 0.40 + 69. D(H 16,C 7,C 6,C 5) -179.35 -0.000140 0.27 -179.08 + 70. D(C 8,C 7,C 6,H 15) -179.94 -0.000016 0.04 -179.90 + 71. D(C 8,C 7,C 6,C 5) 0.41 -0.000112 0.21 0.63 + 72. D(C 10,C 8,C 7,H 16) 179.37 0.000105 -0.18 179.19 + 73. D(C 10,C 8,C 7,C 6) -0.39 0.000071 -0.13 -0.52 + 74. D(O 9,C 8,C 7,H 16) 1.02 -0.000050 0.09 1.11 + 75. D(O 9,C 8,C 7,C 6) -178.75 -0.000085 0.15 -178.60 + 76. D(H 17,O 9,C 8,C 10) 150.84 -0.004274 9.87 160.71 + 77. D(H 17,O 9,C 8,C 7) -30.78 -0.004111 9.61 -21.17 + 78. D(H 18,C 10,C 8,C 7) -179.85 0.000051 -0.11 -179.95 + 79. D(C 11,C 10,C 8,O 9) 178.45 0.000176 -0.31 178.14 + 80. D(C 11,C 10,C 8,C 7) 0.01 0.000020 -0.04 -0.03 + 81. D(H 18,C 10,C 8,O 9) -1.41 0.000208 -0.37 -1.79 + 82. D(H 19,C 11,C 10,H 18) -0.21 0.000005 0.02 -0.19 + 83. D(C 5,C 11,C 10,H 18) -179.78 -0.000095 0.20 -179.58 + 84. D(C 5,C 11,C 10,C 8) 0.36 -0.000070 0.13 0.50 + 85. D(H 19,C 11,C 5,C 6) -179.90 -0.000054 0.12 -179.78 + 86. D(H 19,C 11,C 5,C 4) 0.12 -0.000037 0.08 0.21 + 87. D(H 19,C 11,C 10,C 8) 179.93 0.000030 -0.04 179.89 + 88. D(C 10,C 11,C 5,C 6) -0.34 0.000032 -0.05 -0.40 + 89. D(C 10,C 11,C 5,C 4) 179.68 0.000049 -0.09 179.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.359 %) +Internal coordinates : 0.000 s ( 0.398 %) +B/P matrices and projection : 0.003 s (55.688 %) +Hessian update/contruction : 0.000 s ( 8.667 %) +Making the step : 0.001 s (25.403 %) +Converting the step to Cartesian: 0.000 s ( 1.793 %) +Storing new data : 0.000 s ( 0.478 %) +Checking convergence : 0.000 s ( 0.498 %) +Final printing : 0.000 s ( 6.695 %) +Total time : 0.005 s + +Time for energy+gradient : 6.432 s +Time for complete geometry iter : 7.032 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.015711 -0.682134 -0.666899 + C -3.731743 0.376708 0.146607 + O -4.588630 1.073981 0.657390 + C -2.281530 0.581688 0.318185 + C -1.319895 -0.233475 -0.215932 + C 0.127010 -0.102298 -0.090449 + C 0.960905 -1.063240 -0.719493 + C 2.355843 -0.987407 -0.636594 + C 2.962902 0.058965 0.099023 + O 4.306518 0.199967 0.191929 + C 2.148592 1.026974 0.735769 + C 0.759986 0.946283 0.635536 + H -4.974574 -0.841201 -0.578339 + H -2.027462 1.462933 0.928824 + H -1.672967 -1.096920 -0.810570 + H 0.498384 -1.884173 -1.294345 + H 2.992661 -1.733393 -1.143571 + H 4.722848 -0.656112 -0.006884 + H 2.625544 1.837391 1.304782 + H 0.151321 1.715463 1.145026 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.588594 -1.289047 -1.260256 + 1 C 6.0000 0 12.011 -7.051973 0.711875 0.277048 + 2 O 8.0000 0 15.999 -8.671253 2.029530 1.242287 + 3 C 6.0000 0 12.011 -4.311467 1.099232 0.601282 + 4 C 6.0000 0 12.011 -2.494240 -0.441204 -0.408052 + 5 C 6.0000 0 12.011 0.240014 -0.193315 -0.170924 + 6 C 6.0000 0 12.011 1.815848 -2.009233 -1.359645 + 7 C 6.0000 0 12.011 4.451898 -1.865929 -1.202989 + 8 C 6.0000 0 12.011 5.599073 0.111427 0.187127 + 9 O 8.0000 0 15.999 8.138139 0.377883 0.362694 + 10 C 6.0000 0 12.011 4.060250 1.940699 1.390403 + 11 C 6.0000 0 12.011 1.436165 1.788217 1.200988 + 12 H 1.0000 0 1.008 -9.400582 -1.589639 -1.092902 + 13 H 1.0000 0 1.008 -3.831349 2.764544 1.755224 + 14 H 1.0000 0 1.008 -3.161449 -2.072879 -1.531755 + 15 H 1.0000 0 1.008 0.941809 -3.560572 -2.445957 + 16 H 1.0000 0 1.008 5.655310 -3.275639 -2.161036 + 17 H 1.0000 0 1.008 8.924890 -1.239872 -0.013008 + 18 H 1.0000 0 1.008 4.961559 3.472167 2.465682 + 19 H 1.0000 0 1.008 0.285956 3.241754 2.163785 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.365129081871 0.00000000 0.00000000 + O 2 1 0 1.217104286823 123.22968655 0.00000000 + C 2 1 3 1.474643743836 112.44032415 180.64290458 + C 4 2 1 1.369128646506 124.23457191 356.77293678 + C 5 4 2 1.458248128703 127.57350842 180.17423575 + C 6 5 4 1.419326524307 118.94161300 179.69595565 + C 7 6 5 1.399454792994 121.51296645 179.84820943 + C 8 7 6 1.415820622775 119.88161858 0.62506570 + O 9 8 7 1.354185101864 122.54899969 181.39840621 + C 9 8 7 1.416187642898 119.48760752 359.47806056 + C 11 9 8 1.394555343347 120.04513577 359.96822977 + H 1 2 3 0.975993310009 106.06357660 348.62202811 + H 4 2 1 1.101827543688 113.72987887 176.99494500 + H 5 4 2 1.106251229777 116.75889104 359.93640125 + H 7 6 5 1.103771407478 119.22072792 0.37624191 + H 8 7 6 1.104109615958 120.73696507 180.92117065 + H 10 9 8 0.972485675921 108.60747043 338.82384570 + H 11 9 8 1.099106797587 119.15986033 180.04630978 + H 12 11 9 1.105300599990 118.35493871 179.88877568 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.579720102188 0.00000000 0.00000000 + O 2 1 0 2.299993778518 123.22968655 0.00000000 + C 2 1 3 2.786672820950 112.44032415 180.64290458 + C 4 2 1 2.587278184002 124.23457191 356.77293678 + C 5 4 2 2.755689598552 127.57350842 180.17423575 + C 6 5 4 2.682138425551 118.94161300 179.69595565 + C 7 6 5 2.644586295561 121.51296645 179.84820943 + C 8 7 6 2.675513231802 119.88161858 0.62506570 + O 9 8 7 2.559038977158 122.54899969 181.39840621 + C 9 8 7 2.676206799320 119.48760752 359.47806056 + C 11 9 8 2.635327677522 120.04513577 359.96822977 + H 1 2 3 1.844360064456 106.06357660 348.62202811 + H 4 2 1 2.082152304382 113.72987887 176.99494500 + H 5 4 2 2.090511859593 116.75889104 359.93640125 + H 7 6 5 2.085825674586 119.22072792 0.37624191 + H 8 7 6 2.086464795990 120.73696507 180.92117065 + H 10 9 8 1.837731596652 108.60747043 338.82384570 + H 11 9 8 2.077010839371 119.15986033 180.04630978 + H 12 11 9 2.088715429640 118.35493871 179.88877568 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3815 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9827 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1389 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.60 + MB left = 4087.40 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 612.667867808588 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.899e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 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 ... 98148 +Total number of batches ... 1544 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4907 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -572.3568115277115567 0.00e+00 1.59e-03 2.17e-02 4.81e-02 0.700 0.2 + 2 -572.3602608628626740 -3.45e-03 1.39e-03 1.92e-02 3.49e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -572.3628090090254545 -2.55e-03 1.04e-03 1.39e-02 2.41e-02 0.700 0.1 + 4 -572.3645728846933025 -1.76e-03 2.50e-03 3.32e-02 1.69e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3687296753563487 -4.16e-03 1.76e-04 2.17e-03 1.91e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -572.3687297451157292 -6.98e-08 3.94e-04 5.31e-03 5.80e-04 0.2 + 7 -572.3686558790353729 7.39e-05 3.12e-04 3.99e-03 1.86e-03 0.1 + 8 -572.3687380672428162 -8.22e-05 5.97e-05 4.99e-04 8.81e-05 0.2 + 9 -572.3687370881519882 9.79e-07 4.01e-05 3.96e-04 2.19e-04 0.2 + 10 -572.3687382544488855 -1.17e-06 2.09e-05 2.23e-04 3.08e-05 0.2 + 11 -572.3687381770354250 7.74e-08 1.35e-05 1.34e-04 5.34e-05 0.2 + 12 -572.3687382944686988 -1.17e-07 3.92e-06 3.06e-05 4.30e-06 0.2 + 13 -572.3687382890219624 5.45e-09 2.61e-06 1.89e-05 9.67e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.36873829740091 Eh -15574.94518 eV + +Components: +Nuclear Repulsion : 612.66786780858808 Eh 16671.54025 eV +Electronic Energy : -1185.03660610598899 Eh -32246.48543 eV +One Electron Energy: -1994.01313410037687 Eh -54259.85590 eV +Two Electron Energy: 808.97652799438788 Eh 22013.37046 eV + +Virial components: +Potential Energy : -1139.38393472455982 Eh -31004.21309 eV +Kinetic Energy : 567.01519642715880 Eh 15429.26790 eV +Virial Ratio : 2.00944161973784 + +DFT components: +N(Alpha) : 43.000011477710 electrons +N(Beta) : 43.000011477710 electrons +N(Total) : 86.000022955419 electrons +E(X) : -73.848846682465 Eh +E(C) : -2.892227168184 Eh +E(XC) : -76.741073850649 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4467e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8933e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6092e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9092e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.6739e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6855e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021035977 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.389774274733 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000217753 -0.000124733 -0.000103994 + 2 C : -0.000278923 0.000025474 0.000012894 + 3 O : -0.000222942 0.000116340 0.000081964 + 4 C : -0.000291832 0.000101645 0.000061583 + 5 C : -0.000181197 -0.000085604 -0.000063723 + 6 C : -0.000012039 -0.000046542 -0.000032182 + 7 C : 0.000031908 -0.000287672 -0.000195263 + 8 C : 0.000230963 -0.000213863 -0.000141199 + 9 C : 0.000288768 0.000015120 0.000018116 + 10 O : 0.000389599 0.000011056 0.000022286 + 11 C : 0.000210239 0.000238216 0.000166439 + 12 C : 0.000045811 0.000243155 0.000165398 + 13 H : -0.000057935 -0.000012010 -0.000005615 + 14 H : -0.000077238 0.000069640 0.000045897 + 15 H : -0.000063471 -0.000057654 -0.000041809 + 16 H : 0.000000187 -0.000114758 -0.000078294 + 17 H : 0.000064205 -0.000086448 -0.000059505 + 18 H : 0.000077206 0.000003957 0.000006942 + 19 H : 0.000054894 0.000091191 0.000063286 + 20 H : 0.000009549 0.000113490 0.000076778 + +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 ... 0.0010788558 +RMS gradient ... 0.0001392797 +MAX gradient ... 0.0003895990 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000706334 0.004621128 -0.001852689 + 2 C : -0.010051645 0.000956439 0.003634366 + 3 O : 0.006271902 -0.000921026 -0.003406808 + 4 C : -0.006931485 0.002090609 0.002747907 + 5 C : 0.006395677 -0.003342294 -0.002430568 + 6 C : -0.001303960 -0.000702957 -0.000461232 + 7 C : -0.001076165 -0.001097130 -0.000731644 + 8 C : -0.000381682 -0.002322222 -0.003578758 + 9 C : 0.006113759 0.000483929 0.003054289 + 10 O : -0.001601987 -0.001164542 -0.005688536 + 11 C : 0.001598433 0.001638042 0.002736340 + 12 C : 0.000632820 0.000595215 -0.000038692 + 13 H : 0.004354895 -0.002610533 0.001842508 + 14 H : 0.000464442 0.000767539 0.000444434 + 15 H : -0.000622771 -0.001713625 -0.001055711 + 16 H : -0.000307630 -0.001374019 -0.001015163 + 17 H : 0.001184517 -0.000526717 -0.000364818 + 18 H : -0.001975648 0.001478479 0.004001923 + 19 H : -0.001096203 0.000268628 0.000178988 + 20 H : -0.000960936 0.002875055 0.001983863 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000393182 0.0001126655 -0.0000444381 + +Norm of the Cartesian gradient ... 0.0225060027 +RMS gradient ... 0.0029055125 +MAX gradient ... 0.0100516454 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.840 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.038 sec ( 4.6%) +RI-J Coulomb gradient .... 0.228 sec ( 27.2%) +XC gradient .... 0.536 sec ( 63.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.389774275 Eh +Current gradient norm .... 0.022506003 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 .... 0.935375295 +Lowest eigenvalues of augmented Hessian: + -0.002926641 0.016206895 0.016245842 0.016677973 0.019794921 +Length of the computed step .... 0.378090694 +The final length of the internal step .... 0.378090694 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0400775334 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0505288967 RMS(Int)= 0.6667574162 + Iter 5: RMS(Cart)= 0.0000047199 RMS(Int)= 0.0000036345 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001672506 +Previously predicted energy change .... -0.004391930 +Actually observed energy change .... -0.004837493 +Ratio of predicted to observed change .... 1.101450325 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0048374929 0.0000050000 NO + RMS gradient 0.0020269937 0.0001000000 NO + MAX gradient 0.0088807750 0.0003000000 NO + RMS step 0.0400775334 0.0020000000 NO + MAX step 0.2036252754 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0050 Max(Angles) 1.80 + Max(Dihed) 11.67 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3651 -0.002310 0.0032 1.3683 + 2. B(O 2,C 1) 1.2171 -0.006374 0.0021 1.2192 + 3. B(C 3,C 1) 1.4746 -0.000180 0.0021 1.4767 + 4. B(C 4,C 3) 1.3691 0.008881 -0.0050 1.3641 + 5. B(C 5,C 4) 1.4582 0.000840 -0.0016 1.4567 + 6. B(C 6,C 5) 1.4193 0.003100 -0.0025 1.4169 + 7. B(C 7,C 6) 1.3995 0.002268 -0.0010 1.3985 + 8. B(C 8,C 7) 1.4158 0.004654 -0.0029 1.4130 + 9. B(O 9,C 8) 1.3542 -0.003632 0.0025 1.3567 + 10. B(C 10,C 8) 1.4162 0.003038 -0.0007 1.4155 + 11. B(C 11,C 10) 1.3946 0.001576 -0.0022 1.3923 + 12. B(C 11,C 5) 1.4238 0.004299 -0.0011 1.4227 + 13. B(H 12,O 0) 0.9760 -0.003686 0.0038 0.9798 + 14. B(H 13,C 3) 1.1018 0.000967 -0.0003 1.1015 + 15. B(H 14,C 4) 1.1063 0.002104 -0.0017 1.1046 + 16. B(H 15,C 6) 1.1038 0.001679 -0.0017 1.1021 + 17. B(H 16,C 7) 1.1041 0.001206 -0.0009 1.1032 + 18. B(H 17,O 9) 0.9725 -0.002966 0.0024 0.9749 + 19. B(H 18,C 10) 1.0991 -0.000185 0.0003 1.0994 + 20. B(H 19,C 11) 1.1053 0.003445 -0.0031 1.1022 + 21. A(C 1,O 0,H 12) 106.06 0.002000 -1.80 104.26 + 22. A(O 2,C 1,C 3) 124.33 -0.000226 0.42 124.75 + 23. A(O 0,C 1,O 2) 123.23 0.005425 -0.63 122.60 + 24. A(O 0,C 1,C 3) 112.44 -0.005205 0.21 112.65 + 25. A(C 4,C 3,H 13) 122.04 -0.000312 0.27 122.31 + 26. A(C 1,C 3,H 13) 113.73 0.000201 -0.64 113.09 + 27. A(C 1,C 3,C 4) 124.23 0.000112 0.37 124.60 + 28. A(C 5,C 4,H 14) 115.67 -0.000368 -0.20 115.46 + 29. A(C 3,C 4,H 14) 116.76 -0.000255 0.01 116.77 + 30. A(C 3,C 4,C 5) 127.57 0.000623 0.20 127.77 + 31. A(C 6,C 5,C 11) 117.61 0.000792 -0.00 117.60 + 32. A(C 4,C 5,C 11) 123.45 0.000199 -0.08 123.37 + 33. A(C 4,C 5,C 6) 118.94 -0.000991 0.09 119.03 + 34. A(C 5,C 6,C 7) 121.51 -0.000540 0.05 121.56 + 35. A(C 7,C 6,H 15) 119.26 -0.000184 0.21 119.47 + 36. A(C 5,C 6,H 15) 119.22 0.000723 -0.25 118.97 + 37. A(C 8,C 7,H 16) 119.38 -0.000425 0.33 119.71 + 38. A(C 6,C 7,H 16) 120.74 0.000824 -0.32 120.42 + 39. A(C 6,C 7,C 8) 119.88 -0.000399 -0.01 119.87 + 40. A(O 9,C 8,C 10) 117.94 0.000145 -0.07 117.87 + 41. A(C 7,C 8,C 10) 119.49 0.000701 -0.04 119.45 + 42. A(C 7,C 8,O 9) 122.55 -0.000856 0.10 122.65 + 43. A(C 8,O 9,H 17) 108.61 -0.001134 -0.69 107.92 + 44. A(C 8,C 10,C 11) 120.05 -0.000356 0.07 120.11 + 45. A(C 11,C 10,H 18) 120.79 -0.000994 0.43 121.23 + 46. A(C 8,C 10,H 18) 119.16 0.001350 -0.50 118.66 + 47. A(C 5,C 11,C 10) 121.46 -0.000200 -0.06 121.40 + 48. A(C 10,C 11,H 19) 118.35 -0.001073 0.42 118.77 + 49. A(C 5,C 11,H 19) 120.18 0.001272 -0.36 119.82 + 50. D(C 3,C 1,O 0,H 12) 169.26 -0.003038 9.62 178.88 + 51. D(O 2,C 1,O 0,H 12) -11.38 -0.003691 11.67 0.29 + 52. D(H 13,C 3,C 1,O 2) -2.35 0.000272 -1.06 -3.42 + 53. D(C 4,C 3,C 1,O 0) -3.23 -0.000222 0.70 -2.53 + 54. D(C 4,C 3,C 1,O 2) 177.42 0.000397 -1.38 176.04 + 55. D(H 13,C 3,C 1,O 0) 176.99 -0.000348 1.02 178.01 + 56. D(C 5,C 4,C 3,C 1) -179.83 -0.000082 0.18 -179.64 + 57. D(H 14,C 4,C 3,H 13) 179.70 0.000012 -0.07 179.63 + 58. D(H 14,C 4,C 3,C 1) -0.06 -0.000126 0.26 0.20 + 59. D(C 5,C 4,C 3,H 13) -0.07 0.000056 -0.15 -0.21 + 60. D(C 11,C 5,C 4,H 14) 179.95 0.000026 -0.07 179.88 + 61. D(C 6,C 5,C 4,H 14) -0.07 0.000049 -0.14 -0.21 + 62. D(C 6,C 5,C 4,C 3) 179.70 0.000006 -0.05 179.64 + 63. D(C 11,C 5,C 4,C 3) -0.29 -0.000017 0.01 -0.28 + 64. D(C 7,C 6,C 5,C 4) 179.85 -0.000001 -0.00 179.85 + 65. D(H 15,C 6,C 5,C 11) -179.64 0.000079 -0.19 -179.83 + 66. D(H 15,C 6,C 5,C 4) 0.38 0.000057 -0.13 0.25 + 67. D(C 7,C 6,C 5,C 11) -0.17 0.000021 -0.06 -0.23 + 68. D(H 16,C 7,C 6,H 15) 0.39 0.000032 -0.04 0.36 + 69. D(H 16,C 7,C 6,C 5) -179.08 0.000086 -0.16 -179.24 + 70. D(C 8,C 7,C 6,H 15) -179.90 0.000005 -0.00 -179.91 + 71. D(C 8,C 7,C 6,C 5) 0.63 0.000059 -0.12 0.50 + 72. D(C 10,C 8,C 7,H 16) 179.19 -0.000119 0.23 179.42 + 73. D(C 10,C 8,C 7,C 6) -0.52 -0.000096 0.20 -0.32 + 74. D(O 9,C 8,C 7,H 16) 1.11 0.000210 -0.41 0.70 + 75. D(O 9,C 8,C 7,C 6) -178.60 0.000234 -0.44 -179.04 + 76. D(H 17,O 9,C 8,C 10) 160.72 -0.002976 10.34 171.05 + 77. D(H 17,O 9,C 8,C 7) -21.18 -0.003290 10.98 -10.20 + 78. D(H 18,C 10,C 8,C 7) -179.95 0.000102 -0.24 -180.19 + 79. D(C 11,C 10,C 8,O 9) 178.14 -0.000298 0.51 178.64 + 80. D(C 11,C 10,C 8,C 7) -0.03 0.000036 -0.10 -0.13 + 81. D(H 18,C 10,C 8,O 9) -1.79 -0.000232 0.37 -1.42 + 82. D(H 19,C 11,C 10,H 18) -0.19 -0.000069 0.15 -0.04 + 83. D(C 5,C 11,C 10,H 18) -179.58 -0.000016 0.05 -179.53 + 84. D(C 5,C 11,C 10,C 8) 0.50 0.000049 -0.09 0.41 + 85. D(H 19,C 11,C 5,C 6) -179.78 -0.000015 0.05 -179.73 + 86. D(H 19,C 11,C 5,C 4) 0.21 0.000008 -0.01 0.19 + 87. D(H 19,C 11,C 10,C 8) 179.89 -0.000004 0.02 179.91 + 88. D(C 10,C 11,C 5,C 6) -0.40 -0.000082 0.16 -0.24 + 89. D(C 10,C 11,C 5,C 4) 179.58 -0.000060 0.10 179.68 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.833 %) +Internal coordinates : 0.000 s ( 0.964 %) +B/P matrices and projection : 0.001 s (34.750 %) +Hessian update/contruction : 0.000 s ( 9.904 %) +Making the step : 0.001 s (33.392 %) +Converting the step to Cartesian: 0.000 s ( 3.681 %) +Storing new data : 0.000 s ( 1.052 %) +Checking convergence : 0.000 s ( 1.358 %) +Final printing : 0.000 s (14.067 %) +Total time : 0.002 s + +Time for energy+gradient : 6.067 s +Time for complete geometry iter : 6.607 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.021315 -0.709954 -0.645396 + C -3.729482 0.366422 0.147392 + O -4.592859 1.050573 0.669890 + C -2.276765 0.571769 0.315290 + C -1.313997 -0.240767 -0.207800 + C 0.131054 -0.108500 -0.080228 + C 0.966799 -1.071107 -0.698640 + C 2.360497 -0.993608 -0.612729 + C 2.963321 0.058026 0.113304 + O 4.308650 0.198519 0.217565 + C 2.145958 1.027915 0.741621 + C 0.759822 0.944657 0.640534 + H -5.000482 -0.742183 -0.657824 + H -2.033125 1.457101 0.923751 + H -1.661297 -1.107036 -0.798627 + H 0.503424 -1.894995 -1.265258 + H 2.993629 -1.746446 -1.112171 + H 4.723013 -0.609929 -0.136186 + H 2.628671 1.838751 1.305806 + H 0.144484 1.710790 1.139704 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.599184 -1.341619 -1.219621 + 1 C 6.0000 0 12.011 -7.047699 0.692437 0.278531 + 2 O 8.0000 0 15.999 -8.679246 1.985296 1.265909 + 3 C 6.0000 0 12.011 -4.302462 1.080486 0.595811 + 4 C 6.0000 0 12.011 -2.483094 -0.454983 -0.392686 + 5 C 6.0000 0 12.011 0.247657 -0.205036 -0.151609 + 6 C 6.0000 0 12.011 1.826985 -2.024098 -1.320238 + 7 C 6.0000 0 12.011 4.460693 -1.877648 -1.157890 + 8 C 6.0000 0 12.011 5.599865 0.109654 0.214113 + 9 O 8.0000 0 15.999 8.142168 0.375147 0.411138 + 10 C 6.0000 0 12.011 4.055272 1.942479 1.401461 + 11 C 6.0000 0 12.011 1.435856 1.785144 1.210433 + 12 H 1.0000 0 1.008 -9.449542 -1.402523 -1.243106 + 13 H 1.0000 0 1.008 -3.842049 2.753523 1.745637 + 14 H 1.0000 0 1.008 -3.139396 -2.091995 -1.509185 + 15 H 1.0000 0 1.008 0.951333 -3.581022 -2.390990 + 16 H 1.0000 0 1.008 5.657139 -3.300304 -2.101699 + 17 H 1.0000 0 1.008 8.925201 -1.152599 -0.257355 + 18 H 1.0000 0 1.008 4.967468 3.474736 2.467616 + 19 H 1.0000 0 1.008 0.273035 3.232924 2.153728 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.368307089046 0.00000000 0.00000000 + O 2 1 0 1.219216064382 122.59431841 0.00000000 + C 2 1 3 1.476734053334 112.64828237 178.60104053 + C 4 2 1 1.364096519076 124.60289353 357.47804602 + C 5 4 2 1.456688546141 127.76937026 180.36005626 + C 6 5 4 1.416867446281 119.02746429 179.64118831 + C 7 6 5 1.398492279197 121.55860771 179.84894876 + C 8 7 6 1.412960015411 119.86688707 0.50424134 + O 9 8 7 1.356656858182 122.65927862 180.96005837 + C 9 8 7 1.415468362635 119.45308703 359.68070659 + C 11 9 8 1.392308077442 120.11172994 359.86674765 + H 1 2 3 0.979776521373 104.26303578 0.28577440 + H 4 2 1 1.101544380892 113.08810038 178.00895870 + H 5 4 2 1.104588317096 116.76565462 0.20414333 + H 7 6 5 1.102073237985 118.96620634 0.25382096 + H 8 7 6 1.103205710967 120.41819945 180.76684489 + H 10 9 8 0.974898041377 107.92186445 349.79768449 + H 11 9 8 1.099441136128 118.65889065 179.81001096 + H 12 11 9 1.102166247230 118.77520605 179.90813203 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.585725665401 0.00000000 0.00000000 + O 2 1 0 2.303984459759 122.59431841 0.00000000 + C 2 1 3 2.790622933436 112.64828237 178.60104053 + C 4 2 1 2.577768841289 124.60289353 357.47804602 + C 5 4 2 2.752742414626 127.76937026 180.36005626 + C 6 5 4 2.677491441540 119.02746429 179.64118831 + C 7 6 5 2.642767408086 121.55860771 179.84894876 + C 8 7 6 2.670107467308 119.86688707 0.50424134 + O 9 8 7 2.563709919671 122.65927862 180.96005837 + C 9 8 7 2.674847556610 119.45308703 359.68070659 + C 11 9 8 2.631080960411 120.11172994 359.86674765 + H 1 2 3 1.851509297841 104.26303578 0.28577440 + H 4 2 1 2.081617204245 113.08810038 178.00895870 + H 5 4 2 2.087369410041 116.76565462 0.20414333 + H 7 6 5 2.082616599316 118.96620634 0.25382096 + H 8 7 6 2.084756663106 120.41819945 180.76684489 + H 10 9 8 1.842290306699 107.92186445 349.79768449 + H 11 9 8 2.077642647650 118.65889065 179.81001096 + H 12 11 9 2.082792361316 118.77520605 179.90813203 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3816 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9832 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1390 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.60 + MB left = 4087.40 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 612.782708104742 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.862e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 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 ... 98130 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -572.3626607887864566 0.00e+00 1.28e-03 2.14e-02 4.26e-02 0.700 0.1 + 2 -572.3649252645485603 -2.26e-03 1.11e-03 1.90e-02 3.11e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -572.3666020028302910 -1.68e-03 8.26e-04 1.37e-02 2.15e-02 0.700 0.1 + 4 -572.3677690721716544 -1.17e-03 1.99e-03 3.26e-02 1.52e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3704829426263814 -2.71e-03 1.05e-04 1.06e-03 7.42e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -572.3704829221195496 2.05e-08 2.21e-04 2.58e-03 3.44e-04 0.1 + 7 -572.3704612291768399 2.17e-05 1.70e-04 2.12e-03 9.95e-04 0.1 + 8 -572.3704856574109954 -2.44e-05 4.20e-05 4.13e-04 7.43e-05 0.2 + 9 -572.3704850771042629 5.80e-07 3.00e-05 2.78e-04 1.79e-04 0.2 + 10 -572.3704857741557817 -6.97e-07 1.25e-05 1.08e-04 1.79e-05 0.2 + 11 -572.3704857138435500 6.03e-08 8.79e-06 7.10e-05 4.24e-05 0.2 + 12 -572.3704857834553650 -6.96e-08 2.58e-06 2.04e-05 5.29e-06 0.2 + 13 -572.3704857852627583 -1.81e-09 1.57e-06 1.55e-05 1.04e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37048578682345 Eh -15574.99274 eV + +Components: +Nuclear Repulsion : 612.78270810474248 Eh 16674.66521 eV +Electronic Energy : -1185.15319389156593 Eh -32249.65795 eV +One Electron Energy: -1994.20474386385308 Eh -54265.06986 eV +Two Electron Energy: 809.05154997228726 Eh 22015.41192 eV + +Virial components: +Potential Energy : -1139.40526183477823 Eh -31004.79343 eV +Kinetic Energy : 567.03477604795478 Eh 15429.80069 eV +Virial Ratio : 2.00940984568188 + +DFT components: +N(Alpha) : 43.000007669333 electrons +N(Beta) : 43.000007669333 electrons +N(Total) : 86.000015338666 electrons +E(X) : -73.851722473129 Eh +E(C) : -2.892482987961 Eh +E(XC) : -76.744205461091 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.8074e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5509e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5653e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.4160e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0396e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8021e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021045881 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391531667770 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000219925 -0.000127673 -0.000100889 + 2 C : -0.000279902 0.000025875 0.000010820 + 3 O : -0.000223601 0.000114329 0.000081924 + 4 C : -0.000291291 0.000101459 0.000059790 + 5 C : -0.000180139 -0.000085298 -0.000064072 + 6 C : -0.000012560 -0.000046304 -0.000031988 + 7 C : 0.000032409 -0.000288274 -0.000192068 + 8 C : 0.000232277 -0.000214484 -0.000138073 + 9 C : 0.000288687 0.000015782 0.000018754 + 10 O : 0.000389491 0.000012175 0.000020096 + 11 C : 0.000209808 0.000238914 0.000165843 + 12 C : 0.000044927 0.000243562 0.000163467 + 13 H : -0.000055151 -0.000008389 -0.000007033 + 14 H : -0.000077517 0.000069555 0.000045252 + 15 H : -0.000063166 -0.000058418 -0.000041513 + 16 H : 0.000000188 -0.000115587 -0.000077350 + 17 H : 0.000064284 -0.000087736 -0.000058345 + 18 H : 0.000077352 0.000005550 0.000006496 + 19 H : 0.000055196 0.000091170 0.000062894 + 20 H : 0.000008633 0.000113793 0.000075997 + +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 ... 0.0010781869 +RMS gradient ... 0.0001391933 +MAX gradient ... 0.0003894913 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.002532959 -0.001721305 -0.000332261 + 2 C : -0.008850131 0.005888537 0.000279166 + 3 O : 0.002918104 -0.002155980 0.000199412 + 4 C : -0.001403432 -0.001497411 0.000099365 + 5 C : 0.004469986 -0.000926351 -0.000286149 + 6 C : -0.001203610 -0.001197450 -0.001071426 + 7 C : -0.000592798 -0.000931449 -0.000396765 + 8 C : 0.000030542 -0.001460092 -0.002029171 + 9 C : 0.002559710 -0.000408419 0.001954769 + 10 O : 0.000982138 0.001336725 -0.002504367 + 11 C : -0.000500456 0.000886943 0.001169818 + 12 C : 0.000840073 0.001403418 0.000326070 + 13 H : 0.001043138 0.000782563 0.000521856 + 14 H : -0.000259398 0.000652278 0.000216162 + 15 H : -0.000113661 -0.000801187 -0.000322337 + 16 H : -0.000330302 -0.000374495 -0.000306116 + 17 H : 0.000398257 -0.000144817 -0.000220707 + 18 H : -0.001720812 -0.000423278 0.001672708 + 19 H : -0.000284739 -0.000035646 0.000190541 + 20 H : -0.000515568 0.001127417 0.000839433 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000333418 0.0000990704 -0.0000149193 + +Norm of the Cartesian gradient ... 0.0144727821 +RMS gradient ... 0.0018684281 +MAX gradient ... 0.0088501314 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.804 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.039 sec ( 4.8%) +RI-J Coulomb gradient .... 0.193 sec ( 24.0%) +XC gradient .... 0.510 sec ( 63.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.391531668 Eh +Current gradient norm .... 0.014472782 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 .... 0.978687650 +Lowest eigenvalues of augmented Hessian: + -0.000860005 0.012082938 0.016244823 0.016396534 0.022214353 +Length of the computed step .... 0.209826425 +The final length of the internal step .... 0.209826425 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0222415566 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0329043388 RMS(Int)= 0.9356466660 + Iter 5: RMS(Cart)= 0.0000002048 RMS(Int)= 0.0000001694 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000448934 +Previously predicted energy change .... -0.001672506 +Actually observed energy change .... -0.001757393 +Ratio of predicted to observed change .... 1.050754424 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0017573930 0.0000050000 NO + RMS gradient 0.0011584305 0.0001000000 NO + MAX gradient 0.0044465293 0.0003000000 NO + RMS step 0.0222415566 0.0020000000 NO + MAX step 0.1231152028 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0045 Max(Angles) 0.78 + Max(Dihed) 7.05 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3683 -0.000133 0.0006 1.3689 + 2. B(O 2,C 1) 1.2192 -0.003191 0.0028 1.2220 + 3. B(C 3,C 1) 1.4767 0.001854 -0.0022 1.4745 + 4. B(C 4,C 3) 1.3641 0.004372 -0.0045 1.3596 + 5. B(C 5,C 4) 1.4567 -0.000387 0.0003 1.4570 + 6. B(C 6,C 5) 1.4169 0.001267 -0.0018 1.4151 + 7. B(C 7,C 6) 1.3985 0.001135 -0.0013 1.3972 + 8. B(C 8,C 7) 1.4130 0.002709 -0.0033 1.4097 + 9. B(O 9,C 8) 1.3567 -0.000702 0.0013 1.3579 + 10. B(C 10,C 8) 1.4155 0.001949 -0.0021 1.4133 + 11. B(C 11,C 10) 1.3923 0.000326 -0.0007 1.3916 + 12. B(C 11,C 5) 1.4227 0.002633 -0.0028 1.4199 + 13. B(H 12,O 0) 0.9798 -0.001075 0.0018 0.9816 + 14. B(H 13,C 3) 1.1015 0.000586 -0.0010 1.1005 + 15. B(H 14,C 4) 1.1046 0.000837 -0.0015 1.1030 + 16. B(H 15,C 6) 1.1021 0.000576 -0.0012 1.1009 + 17. B(H 16,C 7) 1.1032 0.000427 -0.0008 1.1024 + 18. B(H 17,O 9) 0.9749 -0.000988 0.0015 0.9764 + 19. B(H 18,C 10) 1.0994 -0.000053 0.0002 1.0996 + 20. B(H 19,C 11) 1.1022 0.001452 -0.0027 1.0995 + 21. A(C 1,O 0,H 12) 104.26 -0.001671 0.02 104.29 + 22. A(O 2,C 1,C 3) 124.74 0.001132 -0.14 124.60 + 23. A(O 0,C 1,O 2) 122.59 0.003279 -0.64 121.95 + 24. A(O 0,C 1,C 3) 112.65 -0.004447 0.78 113.42 + 25. A(C 4,C 3,H 13) 122.31 -0.000392 0.10 122.41 + 26. A(C 1,C 3,H 13) 113.09 -0.001227 0.12 113.21 + 27. A(C 1,C 3,C 4) 124.60 0.001620 -0.22 124.38 + 28. A(C 5,C 4,H 14) 115.46 -0.000691 0.09 115.56 + 29. A(C 3,C 4,H 14) 116.77 -0.000354 0.06 116.82 + 30. A(C 3,C 4,C 5) 127.77 0.001046 -0.15 127.62 + 31. A(C 6,C 5,C 11) 117.60 0.000684 -0.11 117.49 + 32. A(C 4,C 5,C 11) 123.37 0.000054 -0.03 123.34 + 33. A(C 4,C 5,C 6) 119.03 -0.000739 0.14 119.16 + 34. A(C 5,C 6,C 7) 121.56 -0.000298 0.06 121.62 + 35. A(C 7,C 6,H 15) 119.47 0.000251 -0.01 119.46 + 36. A(C 5,C 6,H 15) 118.97 0.000046 -0.05 118.92 + 37. A(C 8,C 7,H 16) 119.71 -0.000052 0.07 119.79 + 38. A(C 6,C 7,H 16) 120.42 0.000334 -0.11 120.30 + 39. A(C 6,C 7,C 8) 119.87 -0.000282 0.04 119.91 + 40. A(O 9,C 8,C 10) 117.88 0.000548 -0.10 117.77 + 41. A(C 7,C 8,C 10) 119.45 0.000264 -0.05 119.40 + 42. A(C 7,C 8,O 9) 122.66 -0.000819 0.16 122.82 + 43. A(C 8,O 9,H 17) 107.92 -0.002551 0.39 108.31 + 44. A(C 8,C 10,C 11) 120.11 -0.000013 0.01 120.12 + 45. A(C 11,C 10,H 18) 121.23 -0.000290 0.13 121.36 + 46. A(C 8,C 10,H 18) 118.66 0.000304 -0.14 118.52 + 47. A(C 5,C 11,C 10) 121.40 -0.000357 0.05 121.46 + 48. A(C 10,C 11,H 19) 118.78 -0.000194 0.11 118.88 + 49. A(C 5,C 11,H 19) 119.82 0.000550 -0.16 119.66 + 50. D(C 3,C 1,O 0,H 12) 178.89 -0.000720 4.78 183.66 + 51. D(O 2,C 1,O 0,H 12) 0.29 0.000786 -0.07 0.21 + 52. D(H 13,C 3,C 1,O 2) -3.43 -0.001064 3.48 0.06 + 53. D(C 4,C 3,C 1,O 0) -2.52 0.000506 -1.62 -4.14 + 54. D(C 4,C 3,C 1,O 2) 176.04 -0.001005 3.31 179.35 + 55. D(H 13,C 3,C 1,O 0) 178.01 0.000447 -1.45 176.56 + 56. D(C 5,C 4,C 3,C 1) -179.64 -0.000167 0.29 -179.35 + 57. D(H 14,C 4,C 3,H 13) 179.63 -0.000132 0.16 179.79 + 58. D(H 14,C 4,C 3,C 1) 0.20 -0.000193 0.35 0.55 + 59. D(C 5,C 4,C 3,H 13) -0.22 -0.000105 0.10 -0.11 + 60. D(C 11,C 5,C 4,H 14) 179.88 0.000012 -0.03 179.85 + 61. D(C 6,C 5,C 4,H 14) -0.20 0.000001 -0.01 -0.21 + 62. D(C 6,C 5,C 4,C 3) 179.64 -0.000025 0.05 179.69 + 63. D(C 11,C 5,C 4,C 3) -0.28 -0.000014 0.03 -0.25 + 64. D(C 7,C 6,C 5,C 4) 179.85 -0.000017 0.03 179.88 + 65. D(H 15,C 6,C 5,C 11) -179.82 0.000072 -0.19 -180.01 + 66. D(H 15,C 6,C 5,C 4) 0.25 0.000082 -0.21 0.04 + 67. D(C 7,C 6,C 5,C 11) -0.23 -0.000028 0.05 -0.17 + 68. D(H 16,C 7,C 6,H 15) 0.36 0.000065 -0.13 0.23 + 69. D(H 16,C 7,C 6,C 5) -179.23 0.000166 -0.37 -179.60 + 70. D(C 8,C 7,C 6,H 15) -179.90 0.000021 -0.05 -179.95 + 71. D(C 8,C 7,C 6,C 5) 0.50 0.000122 -0.29 0.22 + 72. D(C 10,C 8,C 7,H 16) 179.42 -0.000154 0.35 179.77 + 73. D(C 10,C 8,C 7,C 6) -0.32 -0.000112 0.26 -0.05 + 74. D(O 9,C 8,C 7,H 16) 0.70 0.000194 -0.44 0.25 + 75. D(O 9,C 8,C 7,C 6) -179.04 0.000237 -0.53 -179.56 + 76. D(H 17,O 9,C 8,C 10) 171.06 -0.001357 6.27 177.33 + 77. D(H 17,O 9,C 8,C 7) -10.20 -0.001704 7.05 -3.15 + 78. D(H 18,C 10,C 8,C 7) 179.81 0.000021 -0.07 179.74 + 79. D(C 11,C 10,C 8,O 9) 178.65 -0.000350 0.73 179.38 + 80. D(C 11,C 10,C 8,C 7) -0.13 -0.000000 -0.02 -0.15 + 81. D(H 18,C 10,C 8,O 9) -1.41 -0.000329 0.69 -0.72 + 82. D(H 19,C 11,C 10,H 18) -0.03 -0.000047 0.11 0.07 + 83. D(C 5,C 11,C 10,H 18) -179.53 0.000075 -0.17 -179.69 + 84. D(C 5,C 11,C 10,C 8) 0.41 0.000097 -0.21 0.20 + 85. D(H 19,C 11,C 5,C 6) -179.72 0.000041 -0.09 -179.81 + 86. D(H 19,C 11,C 5,C 4) 0.20 0.000029 -0.07 0.13 + 87. D(H 19,C 11,C 10,C 8) 179.91 -0.000025 0.06 179.97 + 88. D(C 10,C 11,C 5,C 6) -0.23 -0.000086 0.20 -0.04 + 89. D(C 10,C 11,C 5,C 4) 179.68 -0.000098 0.22 179.90 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.423 %) +Internal coordinates : 0.000 s ( 0.487 %) +B/P matrices and projection : 0.006 s (71.176 %) +Hessian update/contruction : 0.001 s ( 7.545 %) +Making the step : 0.001 s (11.389 %) +Converting the step to Cartesian: 0.000 s ( 2.152 %) +Storing new data : 0.000 s ( 0.807 %) +Checking convergence : 0.000 s ( 0.756 %) +Final printing : 0.000 s ( 5.227 %) +Total time : 0.008 s + +Time for energy+gradient : 6.148 s +Time for complete geometry iter : 6.830 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.030235 -0.710602 -0.645640 + C -3.722458 0.347770 0.166139 + O -4.586056 1.068944 0.643080 + C -2.272186 0.560072 0.326965 + C -1.314793 -0.251924 -0.195221 + C 0.130613 -0.117453 -0.070168 + C 0.968339 -1.077125 -0.686431 + C 2.360576 -0.996479 -0.601299 + C 2.960956 0.058062 0.116153 + O 4.306808 0.198439 0.229690 + C 2.142713 1.025526 0.742229 + C 0.757295 0.936147 0.646210 + H -5.009788 -0.692428 -0.706460 + H -2.028107 1.447230 0.930766 + H -1.663032 -1.117893 -0.783040 + H 0.507139 -1.904242 -1.247822 + H 2.992815 -1.752465 -1.095329 + H 4.732884 -0.560455 -0.212996 + H 2.626281 1.839381 1.301615 + H 0.140237 1.699495 1.141558 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.616041 -1.342843 -1.220082 + 1 C 6.0000 0 12.011 -7.034426 0.657191 0.313957 + 2 O 8.0000 0 15.999 -8.666390 2.020011 1.215244 + 3 C 6.0000 0 12.011 -4.293809 1.058383 0.617875 + 4 C 6.0000 0 12.011 -2.484599 -0.476067 -0.368915 + 5 C 6.0000 0 12.011 0.246822 -0.221955 -0.132598 + 6 C 6.0000 0 12.011 1.829895 -2.035471 -1.297167 + 7 C 6.0000 0 12.011 4.460842 -1.883073 -1.136290 + 8 C 6.0000 0 12.011 5.595395 0.109721 0.219497 + 9 O 8.0000 0 15.999 8.138687 0.374995 0.434052 + 10 C 6.0000 0 12.011 4.049141 1.937963 1.402609 + 11 C 6.0000 0 12.011 1.431081 1.769062 1.221159 + 12 H 1.0000 0 1.008 -9.467127 -1.308499 -1.335015 + 13 H 1.0000 0 1.008 -3.832566 2.734868 1.758893 + 14 H 1.0000 0 1.008 -3.142676 -2.112512 -1.479731 + 15 H 1.0000 0 1.008 0.958355 -3.598497 -2.358041 + 16 H 1.0000 0 1.008 5.655601 -3.311679 -2.069872 + 17 H 1.0000 0 1.008 8.943855 -1.059106 -0.402505 + 18 H 1.0000 0 1.008 4.962953 3.475925 2.459695 + 19 H 1.0000 0 1.008 0.265010 3.211581 2.157232 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.368891231608 0.00000000 0.00000000 + O 2 1 0 1.222033302401 121.92647444 0.00000000 + C 2 1 3 1.474525655041 113.39943467 183.40971823 + C 4 2 1 1.359638811972 124.38100316 355.85053126 + C 5 4 2 1.457024292272 127.62249959 180.64891221 + C 6 5 4 1.415109756022 119.16332243 179.69373689 + C 7 6 5 1.397166971722 121.61566257 179.88459594 + C 8 7 6 1.409698371200 119.90602832 0.21862223 + O 9 8 7 1.357907895553 122.81969279 180.43526745 + C 9 8 7 1.413321759464 119.40324039 359.94750590 + C 11 9 8 1.391614474296 120.12192510 359.84605890 + H 1 2 3 0.981606863800 104.28794671 0.23312110 + H 4 2 1 1.100544759505 113.20585286 176.55241008 + H 5 4 2 1.103042990904 116.82201751 0.55180584 + H 7 6 5 1.100902970098 118.91940142 0.04687329 + H 8 7 6 1.102409476246 120.30445009 180.39821275 + H 10 9 8 0.976438532958 108.31440946 356.84914770 + H 11 9 8 1.099595578843 118.51565527 179.74301746 + H 12 11 9 1.099468152838 118.88519442 179.96954266 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.586829534865 0.00000000 0.00000000 + O 2 1 0 2.309308268069 121.92647444 0.00000000 + C 2 1 3 2.786449665468 113.39943467 183.40971823 + C 4 2 1 2.569344995678 124.38100316 355.85053126 + C 5 4 2 2.753376882864 127.62249959 180.64891221 + C 6 5 4 2.674169888322 119.16332243 179.69373689 + C 7 6 5 2.640262939915 121.61566257 179.88459594 + C 8 7 6 2.663943853003 119.90602832 0.21862223 + O 9 8 7 2.566074037684 122.81969279 180.43526745 + C 9 8 7 2.670791064499 119.40324039 359.94750590 + C 11 9 8 2.629770240420 120.12192510 359.84605890 + H 1 2 3 1.854968143759 104.28794671 0.23312110 + H 4 2 1 2.079728193587 113.20585286 176.55241008 + H 5 4 2 2.084449166749 116.82201751 0.55180584 + H 7 6 5 2.080405113507 118.91940142 0.04687329 + H 8 7 6 2.083251997544 120.30445009 180.39821275 + H 10 9 8 1.845201413899 108.31440946 356.84914770 + H 11 9 8 2.077934502084 118.51565527 179.74301746 + H 12 11 9 2.077693701831 118.88519442 179.96954266 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3817 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9838 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1391 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.60 + MB left = 4087.40 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.158773209164 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.819e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98106 +Total number of batches ... 1541 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4905 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -572.3665842805411330 0.00e+00 9.19e-04 1.22e-02 2.45e-02 0.700 0.2 + 2 -572.3677523337834145 -1.17e-03 8.21e-04 1.08e-02 1.79e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -572.3686320667876544 -8.80e-04 6.16e-04 7.83e-03 1.24e-02 0.700 0.1 + 4 -572.3692490973575104 -6.17e-04 1.50e-03 1.86e-02 8.66e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3706874220282543 -1.44e-03 8.09e-05 9.02e-04 6.26e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3706875136859935 -9.17e-08 1.86e-04 2.24e-03 2.71e-04 0.2 + 7 -572.3706722279990800 1.53e-05 1.43e-04 1.85e-03 8.57e-04 0.1 + 8 -572.3706895664846570 -1.73e-05 3.42e-05 3.03e-04 5.12e-05 0.1 + 9 -572.3706892247174665 3.42e-07 2.33e-05 2.39e-04 1.11e-04 0.1 + 10 -572.3706896445449956 -4.20e-07 1.22e-05 1.32e-04 1.84e-05 0.1 + 11 -572.3706896076115527 3.69e-08 8.04e-06 8.01e-05 3.51e-05 0.1 + 12 -572.3706896555116828 -4.79e-08 3.41e-06 2.46e-05 4.36e-06 0.1 + 13 -572.3706896557692971 -2.58e-10 2.25e-06 1.63e-05 9.48e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37068965552896 Eh -15574.99828 eV + +Components: +Nuclear Repulsion : 613.15877320916445 Eh 16684.89846 eV +Electronic Energy : -1185.52946286469341 Eh -32259.89675 eV +One Electron Energy: -1994.95446088297012 Eh -54285.47070 eV +Two Electron Energy: 809.42499801827682 Eh 22025.57395 eV + +Virial components: +Potential Energy : -1139.43497852834798 Eh -31005.60206 eV +Kinetic Energy : 567.06428887281891 Eh 15430.60378 eV +Virial Ratio : 2.00935767052667 + +DFT components: +N(Alpha) : 43.000007158876 electrons +N(Beta) : 43.000007158876 electrons +N(Total) : 86.000014317752 electrons +E(X) : -73.858938881116 Eh +E(C) : -2.892958104266 Eh +E(XC) : -76.751896985382 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.5761e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6313e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2454e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.2605e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.4840e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6717e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021064727 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391754382366 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000221516 -0.000127444 -0.000100930 + 2 C : -0.000280792 0.000024925 0.000011554 + 3 O : -0.000223767 0.000117115 0.000078345 + 4 C : -0.000290760 0.000100074 0.000062065 + 5 C : -0.000180229 -0.000087307 -0.000061214 + 6 C : -0.000012570 -0.000047120 -0.000031270 + 7 C : 0.000033752 -0.000288399 -0.000190575 + 8 C : 0.000232427 -0.000213963 -0.000136969 + 9 C : 0.000288368 0.000016612 0.000017999 + 10 O : 0.000389690 0.000014527 0.000018737 + 11 C : 0.000210147 0.000238930 0.000164410 + 12 C : 0.000044692 0.000242324 0.000162247 + 13 H : -0.000054286 -0.000007321 -0.000008011 + 14 H : -0.000077668 0.000069269 0.000045346 + 15 H : -0.000063329 -0.000058956 -0.000041054 + 16 H : 0.000000304 -0.000116128 -0.000077055 + 17 H : 0.000064456 -0.000088302 -0.000057718 + 18 H : 0.000077411 0.000005934 0.000005847 + 19 H : 0.000055472 0.000091418 0.000062485 + 20 H : 0.000008198 0.000113811 0.000075760 + +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 ... 0.0010776472 +RMS gradient ... 0.0001391236 +MAX gradient ... 0.0003896903 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001297377 -0.000082917 -0.002052182 + 2 C : -0.002238637 -0.002714543 0.007678966 + 3 O : 0.000094541 0.001100135 -0.002165446 + 4 C : 0.001402948 -0.000056248 -0.003418028 + 5 C : 0.000705812 0.000847366 0.000557780 + 6 C : -0.000290359 -0.000640324 -0.000165304 + 7 C : 0.000047148 -0.000185371 0.000076930 + 8 C : -0.000109073 -0.000099900 -0.000369693 + 9 C : -0.000679897 -0.000314514 0.000637863 + 10 O : 0.001175169 0.001329121 -0.000331320 + 11 C : -0.000527418 -0.000313346 -0.000166378 + 12 C : 0.000050326 0.000723119 0.000121877 + 13 H : -0.000748030 0.000819047 -0.000531164 + 14 H : -0.000081732 0.000259744 -0.000209058 + 15 H : 0.000085952 0.000175327 0.000060145 + 16 H : -0.000088762 0.000227587 0.000178556 + 17 H : 0.000017025 0.000199247 0.000013318 + 18 H : -0.000310143 -0.000919504 0.000053478 + 19 H : 0.000030034 -0.000086689 0.000156054 + 20 H : 0.000167720 -0.000267337 -0.000126393 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000142681 0.0000815169 -0.0000127224 + +Norm of the Cartesian gradient ... 0.0103502402 +RMS gradient ... 0.0013362103 +MAX gradient ... 0.0076789656 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.853 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.037 sec ( 4.4%) +RI-J Coulomb gradient .... 0.219 sec ( 25.7%) +XC gradient .... 0.556 sec ( 65.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.391754382 Eh +Current gradient norm .... 0.010350240 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 .... 0.990798037 +Lowest eigenvalues of augmented Hessian: + -0.000622216 0.009677400 0.016244698 0.016689817 0.024170189 +Length of the computed step .... 0.136605666 +The final length of the internal step .... 0.136605666 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0144801717 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0258719503 RMS(Int)= 1.1499906576 + Iter 5: RMS(Cart)= 0.0000000099 RMS(Int)= 0.0000000064 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000316913 +Previously predicted energy change .... -0.000448934 +Actually observed energy change .... -0.000222715 +Ratio of predicted to observed change .... 0.496096302 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002227146 0.0000050000 NO + RMS gradient 0.0006507320 0.0001000000 NO + MAX gradient 0.0027277014 0.0003000000 NO + RMS step 0.0144801717 0.0020000000 NO + MAX step 0.0623598076 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0025 Max(Angles) 0.50 + 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,O 0) 1.3689 0.000841 -0.0006 1.3683 + 2. B(O 2,C 1) 1.2220 -0.000263 0.0014 1.2235 + 3. B(C 3,C 1) 1.4745 0.001376 -0.0025 1.4720 + 4. B(C 4,C 3) 1.3596 -0.000480 -0.0016 1.3580 + 5. B(C 5,C 4) 1.4570 -0.000539 0.0008 1.4578 + 6. B(C 6,C 5) 1.4151 -0.000263 -0.0005 1.4146 + 7. B(C 7,C 6) 1.3972 -0.000145 -0.0005 1.3966 + 8. B(C 8,C 7) 1.4097 0.000096 -0.0015 1.4082 + 9. B(O 9,C 8) 1.3579 0.000877 -0.0001 1.3578 + 10. B(C 10,C 8) 1.4133 0.000014 -0.0011 1.4122 + 11. B(C 11,C 10) 1.3916 -0.000271 0.0001 1.3917 + 12. B(C 11,C 5) 1.4199 0.000152 -0.0015 1.4183 + 13. B(H 12,O 0) 0.9816 0.000794 -0.0001 0.9815 + 14. B(H 13,C 3) 1.1005 0.000076 -0.0006 1.1000 + 15. B(H 14,C 4) 1.1030 -0.000197 -0.0004 1.1026 + 16. B(H 15,C 6) 1.1009 -0.000225 -0.0002 1.1007 + 17. B(H 16,C 7) 1.1024 -0.000133 -0.0002 1.1022 + 18. B(H 17,O 9) 0.9764 0.000555 0.0001 0.9765 + 19. B(H 18,C 10) 1.0996 0.000029 0.0000 1.0996 + 20. B(H 19,C 11) 1.0995 -0.000336 -0.0007 1.0987 + 21. A(C 1,O 0,H 12) 104.29 -0.000661 0.33 104.62 + 22. A(O 2,C 1,C 3) 124.58 0.000669 -0.21 124.37 + 23. A(O 0,C 1,O 2) 121.93 0.000201 -0.31 121.62 + 24. A(O 0,C 1,C 3) 113.40 -0.001090 0.50 113.90 + 25. A(C 4,C 3,H 13) 122.41 -0.000460 0.06 122.47 + 26. A(C 1,C 3,H 13) 113.21 -0.000680 0.22 113.43 + 27. A(C 1,C 3,C 4) 124.38 0.001138 -0.28 124.10 + 28. A(C 5,C 4,H 14) 115.56 -0.000240 0.10 115.66 + 29. A(C 3,C 4,H 14) 116.82 -0.000189 0.05 116.87 + 30. A(C 3,C 4,C 5) 127.62 0.000429 -0.15 127.47 + 31. A(C 6,C 5,C 11) 117.49 0.000136 -0.07 117.42 + 32. A(C 4,C 5,C 11) 123.34 0.000025 -0.01 123.34 + 33. A(C 4,C 5,C 6) 119.16 -0.000160 0.08 119.24 + 34. A(C 5,C 6,C 7) 121.62 -0.000005 0.03 121.64 + 35. A(C 7,C 6,H 15) 119.46 0.000211 -0.06 119.41 + 36. A(C 5,C 6,H 15) 118.92 -0.000207 0.03 118.95 + 37. A(C 8,C 7,H 16) 119.79 -0.000107 0.01 119.80 + 38. A(C 6,C 7,H 16) 120.30 0.000126 -0.04 120.27 + 39. A(C 6,C 7,C 8) 119.91 -0.000019 0.03 119.93 + 40. A(O 9,C 8,C 10) 117.78 0.000487 -0.09 117.68 + 41. A(C 7,C 8,C 10) 119.40 -0.000066 -0.02 119.39 + 42. A(C 7,C 8,O 9) 122.82 -0.000422 0.11 122.93 + 43. A(C 8,O 9,H 17) 108.31 -0.001112 0.44 108.75 + 44. A(C 8,C 10,C 11) 120.12 0.000118 -0.01 120.11 + 45. A(C 11,C 10,H 18) 121.36 -0.000035 0.02 121.38 + 46. A(C 8,C 10,H 18) 118.52 -0.000084 -0.01 118.51 + 47. A(C 5,C 11,C 10) 121.46 -0.000164 0.05 121.51 + 48. A(C 10,C 11,H 19) 118.89 0.000108 -0.00 118.88 + 49. A(C 5,C 11,H 19) 119.66 0.000056 -0.05 119.61 + 50. D(C 3,C 1,O 0,H 12) -176.36 0.002728 -3.09 -179.45 + 51. D(O 2,C 1,O 0,H 12) 0.23 -0.001165 1.34 1.57 + 52. D(H 13,C 3,C 1,O 2) 0.07 0.001793 -1.16 -1.09 + 53. D(C 4,C 3,C 1,O 0) -4.15 -0.002358 3.43 -0.72 + 54. D(C 4,C 3,C 1,O 2) 179.37 0.001675 -1.07 178.30 + 55. D(H 13,C 3,C 1,O 0) 176.55 -0.002241 3.34 179.89 + 56. D(C 5,C 4,C 3,C 1) -179.35 0.000268 -0.12 -179.47 + 57. D(H 14,C 4,C 3,H 13) 179.79 0.000012 0.14 179.92 + 58. D(H 14,C 4,C 3,C 1) 0.55 0.000140 0.05 0.60 + 59. D(C 5,C 4,C 3,H 13) -0.12 0.000140 -0.03 -0.15 + 60. D(C 11,C 5,C 4,H 14) 179.85 0.000030 -0.01 179.84 + 61. D(C 6,C 5,C 4,H 14) -0.21 0.000030 0.01 -0.20 + 62. D(C 6,C 5,C 4,C 3) 179.69 -0.000097 0.18 179.88 + 63. D(C 11,C 5,C 4,C 3) -0.25 -0.000097 0.16 -0.08 + 64. D(C 7,C 6,C 5,C 4) 179.88 -0.000052 0.09 179.97 + 65. D(H 15,C 6,C 5,C 11) 179.99 0.000016 -0.10 179.89 + 66. D(H 15,C 6,C 5,C 4) 0.05 0.000016 -0.12 -0.07 + 67. D(C 7,C 6,C 5,C 11) -0.17 -0.000052 0.11 -0.07 + 68. D(H 16,C 7,C 6,H 15) 0.24 0.000056 -0.13 0.10 + 69. D(H 16,C 7,C 6,C 5) -179.60 0.000126 -0.34 -179.94 + 70. D(C 8,C 7,C 6,H 15) -179.94 0.000019 -0.05 -179.99 + 71. D(C 8,C 7,C 6,C 5) 0.22 0.000088 -0.26 -0.04 + 72. D(C 10,C 8,C 7,H 16) 179.77 -0.000082 0.26 180.03 + 73. D(C 10,C 8,C 7,C 6) -0.05 -0.000045 0.18 0.12 + 74. D(O 9,C 8,C 7,H 16) 0.26 0.000084 -0.30 -0.04 + 75. D(O 9,C 8,C 7,C 6) -179.56 0.000120 -0.38 -179.94 + 76. D(H 17,O 9,C 8,C 10) 177.33 -0.000376 3.02 180.35 + 77. D(H 17,O 9,C 8,C 7) -3.15 -0.000541 3.57 0.42 + 78. D(H 18,C 10,C 8,C 7) 179.74 -0.000039 0.05 179.79 + 79. D(C 11,C 10,C 8,O 9) 179.38 -0.000194 0.57 179.95 + 80. D(C 11,C 10,C 8,C 7) -0.15 -0.000033 0.04 -0.11 + 81. D(H 18,C 10,C 8,O 9) -0.72 -0.000201 0.58 -0.15 + 82. D(H 19,C 11,C 10,H 18) 0.08 0.000008 0.02 0.10 + 83. D(C 5,C 11,C 10,H 18) -179.69 0.000076 -0.20 -179.89 + 84. D(C 5,C 11,C 10,C 8) 0.20 0.000069 -0.19 0.01 + 85. D(H 19,C 11,C 5,C 6) -179.81 0.000041 -0.11 -179.91 + 86. D(H 19,C 11,C 5,C 4) 0.13 0.000041 -0.09 0.05 + 87. D(H 19,C 11,C 10,C 8) 179.97 0.000001 0.02 179.99 + 88. D(C 10,C 11,C 5,C 6) -0.04 -0.000027 0.12 0.08 + 89. D(C 10,C 11,C 5,C 4) 179.90 -0.000028 0.14 180.04 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.862 %) +Internal coordinates : 0.000 s ( 0.862 %) +B/P matrices and projection : 0.001 s (35.431 %) +Hessian update/contruction : 0.000 s (13.017 %) +Making the step : 0.001 s (29.440 %) +Converting the step to Cartesian: 0.000 s ( 3.060 %) +Storing new data : 0.000 s ( 0.948 %) +Checking convergence : 0.000 s ( 1.250 %) +Final printing : 0.000 s (15.129 %) +Total time : 0.002 s + +Time for energy+gradient : 5.776 s +Time for complete geometry iter : 6.349 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.034294 -0.729091 -0.618303 + C -3.716530 0.365897 0.138239 + O -4.580432 1.079444 0.629588 + C -2.269424 0.572752 0.311070 + C -1.316264 -0.242454 -0.209642 + C 0.129800 -0.114200 -0.076521 + C 0.968244 -1.071744 -0.693967 + C 2.359645 -0.996907 -0.599250 + C 2.959271 0.051778 0.124432 + O 4.304275 0.183945 0.254826 + C 2.141353 1.017842 0.750556 + C 0.756085 0.931525 0.648686 + H -5.015184 -0.730582 -0.652066 + H -2.023426 1.455826 0.919012 + H -1.666566 -1.102536 -0.804038 + H 0.508665 -1.895177 -1.261698 + H 2.991521 -1.754921 -1.090234 + H 4.739603 -0.543877 -0.229329 + H 2.624612 1.828522 1.314827 + H 0.139047 1.693958 1.143809 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.623710 -1.377782 -1.168424 + 1 C 6.0000 0 12.011 -7.023224 0.691445 0.261234 + 2 O 8.0000 0 15.999 -8.655762 2.039853 1.189750 + 3 C 6.0000 0 12.011 -4.288589 1.082344 0.587838 + 4 C 6.0000 0 12.011 -2.487378 -0.458172 -0.396166 + 5 C 6.0000 0 12.011 0.245286 -0.215807 -0.144605 + 6 C 6.0000 0 12.011 1.829716 -2.025302 -1.311408 + 7 C 6.0000 0 12.011 4.459084 -1.883881 -1.132418 + 8 C 6.0000 0 12.011 5.592212 0.097846 0.235143 + 9 O 8.0000 0 15.999 8.133902 0.347605 0.481552 + 10 C 6.0000 0 12.011 4.046571 1.923442 1.418345 + 11 C 6.0000 0 12.011 1.428793 1.760326 1.225839 + 12 H 1.0000 0 1.008 -9.477324 -1.380599 -1.232226 + 13 H 1.0000 0 1.008 -3.823721 2.751113 1.736681 + 14 H 1.0000 0 1.008 -3.149354 -2.083491 -1.519411 + 15 H 1.0000 0 1.008 0.961237 -3.581366 -2.384264 + 16 H 1.0000 0 1.008 5.653155 -3.316321 -2.060243 + 17 H 1.0000 0 1.008 8.956551 -1.027779 -0.433369 + 18 H 1.0000 0 1.008 4.959798 3.455406 2.484663 + 19 H 1.0000 0 1.008 0.262760 3.201117 2.161486 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.368330422071 0.00000000 0.00000000 + O 2 1 0 1.223478483054 121.65298698 0.00000000 + C 2 1 3 1.471997808538 113.93321790 179.02657681 + C 4 2 1 1.358019059220 124.09934557 359.29093390 + C 5 4 2 1.457830417756 127.47286424 180.52458223 + C 6 5 4 1.414608717462 119.24288780 179.87689586 + C 7 6 5 1.396627980040 121.64225670 179.97296951 + C 8 7 6 1.408192580033 119.93223990 359.96345295 + O 9 8 7 1.357758072351 122.93293407 180.05662512 + C 9 8 7 1.412196638290 119.38456234 0.12453923 + C 11 9 8 1.391688488373 120.10763881 359.89038144 + H 1 2 3 0.981472195928 104.61511776 1.55023322 + H 4 2 1 1.099967320055 113.42630978 179.90798422 + H 5 4 2 1.102614257904 116.86980909 0.59802370 + H 7 6 5 1.100715414564 118.94937745 359.92920254 + H 8 7 6 1.102233096154 120.26920355 180.05904669 + H 10 9 8 0.976545425188 108.74963278 0.42054699 + H 11 9 8 1.099610571850 118.51018743 179.79106208 + H 12 11 9 1.098721038300 118.88024882 179.99610299 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.585769758428 0.00000000 0.00000000 + O 2 1 0 2.312039263717 121.65298698 0.00000000 + C 2 1 3 2.781672727870 113.93321790 179.02657681 + C 4 2 1 2.566284106572 124.09934557 359.29093390 + C 5 4 2 2.754900239259 127.47286424 180.52458223 + C 6 5 4 2.673223062661 119.24288780 179.87689586 + C 7 6 5 2.639244393246 121.64225670 179.97296951 + C 8 7 6 2.661098320082 119.93223990 359.96345295 + O 9 8 7 2.565790912864 122.93293407 180.05662512 + C 9 8 7 2.668664893611 119.38456234 0.12453923 + C 11 9 8 2.629910106756 120.10763881 359.89038144 + H 1 2 3 1.854713658363 104.61511776 1.55023322 + H 4 2 1 2.078636991168 113.42630978 179.90798422 + H 5 4 2 2.083638978796 116.86980909 0.59802370 + H 7 6 5 2.080050684912 118.94937745 359.92920254 + H 8 7 6 2.082918687474 120.26920355 180.05904669 + H 10 9 8 1.845403410939 108.74963278 0.42054699 + H 11 9 8 2.077962834761 118.51018743 179.79106208 + H 12 11 9 2.076281859964 118.88024882 179.99610299 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3817 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9839 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1391 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.406020580350 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.801e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98120 +Total number of batches ... 1541 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -572.3688146595603712 0.00e+00 7.01e-04 5.74e-03 1.60e-02 0.700 0.2 + 2 -572.3694034039975804 -5.89e-04 6.35e-04 5.07e-03 1.24e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -572.3698539795424267 -4.51e-04 4.80e-04 3.81e-03 8.97e-03 0.700 0.1 + 4 -572.3701722337558522 -3.18e-04 1.16e-03 9.16e-03 6.39e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -572.3709146565687433 -7.42e-04 5.62e-05 6.28e-04 3.83e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -572.3709152147567920 -5.58e-07 1.22e-04 1.77e-03 1.75e-04 0.2 + 7 -572.3709099706828738 5.24e-06 8.83e-05 1.14e-03 5.40e-04 0.1 + 8 -572.3709162412034175 -6.27e-06 2.37e-05 1.86e-04 3.74e-05 0.1 + 9 -572.3709161216369239 1.20e-07 1.47e-05 1.49e-04 7.16e-05 0.1 + 10 -572.3709162832700486 -1.62e-07 9.44e-06 8.14e-05 1.31e-05 0.1 + 11 -572.3709162692226755 1.40e-08 5.34e-06 4.64e-05 2.23e-05 0.1 + 12 -572.3709162896997213 -2.05e-08 3.06e-06 2.70e-05 3.19e-06 0.1 + 13 -572.3709162910630539 -1.36e-09 1.83e-06 1.22e-05 6.61e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37091629125655 Eh -15575.00445 eV + +Components: +Nuclear Repulsion : 613.40602058035040 Eh 16691.62641 eV +Electronic Energy : -1185.77693687160672 Eh -32266.63086 eV +One Electron Energy: -1995.45383804974858 Eh -54299.05944 eV +Two Electron Energy: 809.67690117814175 Eh 22032.42859 eV + +Virial components: +Potential Energy : -1139.44939116097703 Eh -31005.99425 eV +Kinetic Energy : 567.07847486972037 Eh 15430.98980 eV +Virial Ratio : 2.00933282015818 + +DFT components: +N(Alpha) : 43.000008453582 electrons +N(Beta) : 43.000008453582 electrons +N(Total) : 86.000016907163 electrons +E(X) : -73.863108317843 Eh +E(C) : -2.893241686939 Eh +E(XC) : -76.756350004782 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3633e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2247e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8274e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.8347e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.6073e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3160e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021075001 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.391991291855 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000221845 -0.000130802 -0.000096183 + 2 C : -0.000281136 0.000026177 0.000009597 + 3 O : -0.000223944 0.000118179 0.000077504 + 4 C : -0.000290331 0.000102943 0.000058960 + 5 C : -0.000180522 -0.000084518 -0.000065020 + 6 C : -0.000012289 -0.000046532 -0.000032510 + 7 C : 0.000034588 -0.000287139 -0.000192229 + 8 C : 0.000232159 -0.000213887 -0.000136491 + 9 C : 0.000288094 0.000015528 0.000019481 + 10 O : 0.000389773 0.000014052 0.000021284 + 11 C : 0.000210477 0.000236848 0.000166374 + 12 C : 0.000044753 0.000240503 0.000163264 + 13 H : -0.000054505 -0.000008091 -0.000007102 + 14 H : -0.000077679 0.000069805 0.000044652 + 15 H : -0.000063606 -0.000058319 -0.000041925 + 16 H : 0.000000407 -0.000115795 -0.000077813 + 17 H : 0.000064483 -0.000088509 -0.000057483 + 18 H : 0.000077390 0.000005426 0.000005958 + 19 H : 0.000055616 0.000090912 0.000063176 + 20 H : 0.000008118 0.000113219 0.000076509 + +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 ... 0.0010774723 +RMS gradient ... 0.0001391011 +MAX gradient ... 0.0003897733 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000535995 -0.001022808 0.000670291 + 2 C : 0.002294896 0.001390024 -0.001599909 + 3 O : -0.001092111 -0.000426853 0.001040024 + 4 C : 0.001709235 -0.001268618 -0.000668137 + 5 C : -0.001454050 0.001105051 0.001075230 + 6 C : 0.000373374 0.000231882 0.000111815 + 7 C : 0.000412246 0.000339713 0.000213208 + 8 C : -0.000222331 0.000594012 0.000587592 + 9 C : -0.001804184 -0.000021669 -0.000179550 + 10 O : 0.000623124 0.000451095 0.000416546 + 11 C : 0.000001658 -0.000820927 -0.000686172 + 12 C : -0.000421576 -0.000102852 -0.000084226 + 13 H : -0.000922482 -0.000029130 -0.000592275 + 14 H : 0.000122818 -0.000146562 -0.000086060 + 15 H : 0.000060857 0.000403278 0.000178112 + 16 H : 0.000021786 0.000307642 0.000253735 + 17 H : -0.000050655 0.000231084 0.000112710 + 18 H : 0.000427934 -0.000508152 -0.000430592 + 19 H : 0.000090176 -0.000050282 0.000092331 + 20 H : 0.000365280 -0.000655928 -0.000424674 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000283479 0.0000719662 -0.0000103954 + +Norm of the Cartesian gradient ... 0.0057625106 +RMS gradient ... 0.0007439369 +MAX gradient ... 0.0022948957 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.848 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.037 sec ( 4.3%) +RI-J Coulomb gradient .... 0.221 sec ( 26.0%) +XC gradient .... 0.550 sec ( 64.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.391991292 Eh +Current gradient norm .... 0.005762511 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999111708 +Lowest eigenvalues of augmented Hessian: + -0.000079517 0.010437493 0.016244267 0.016551503 0.024169044 +Length of the computed step .... 0.042177654 +The final length of the internal step .... 0.042177654 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0044708224 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0052878153 RMS(Int)= 1.1517743850 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000039829 +Previously predicted energy change .... -0.000316913 +Actually observed energy change .... -0.000236909 +Ratio of predicted to observed change .... 0.747552818 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002369095 0.0000050000 NO + RMS gradient 0.0005075400 0.0001000000 NO + MAX gradient 0.0024849725 0.0003000000 NO + RMS step 0.0044708224 0.0020000000 NO + MAX step 0.0249867752 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0018 Max(Angles) 0.23 + Max(Dihed) 1.43 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3683 0.001138 -0.0008 1.3675 + 2. B(O 2,C 1) 1.2235 0.000940 -0.0008 1.2227 + 3. B(C 3,C 1) 1.4720 0.000321 0.0001 1.4721 + 4. B(C 4,C 3) 1.3580 -0.002485 0.0018 1.3598 + 5. B(C 5,C 4) 1.4578 -0.000183 0.0000 1.4579 + 6. B(C 6,C 5) 1.4146 -0.000739 0.0007 1.4153 + 7. B(C 7,C 6) 1.3966 -0.000653 0.0006 1.3972 + 8. B(C 8,C 7) 1.4082 -0.001172 0.0012 1.4093 + 9. B(O 9,C 8) 1.3578 0.001034 -0.0009 1.3569 + 10. B(C 10,C 8) 1.4122 -0.000986 0.0009 1.4131 + 11. B(C 11,C 10) 1.3917 -0.000291 0.0003 1.3920 + 12. B(C 11,C 5) 1.4183 -0.001068 0.0010 1.4193 + 13. B(H 12,O 0) 0.9815 0.000942 -0.0009 0.9806 + 14. B(H 13,C 3) 1.1000 -0.000138 0.0002 1.1002 + 15. B(H 14,C 4) 1.1026 -0.000430 0.0005 1.1031 + 16. B(H 15,C 6) 1.1007 -0.000370 0.0005 1.1012 + 17. B(H 16,C 7) 1.1022 -0.000238 0.0003 1.1025 + 18. B(H 17,O 9) 0.9765 0.000782 -0.0007 0.9758 + 19. B(H 18,C 10) 1.0996 0.000050 -0.0001 1.0995 + 20. B(H 19,C 11) 1.0987 -0.000852 0.0011 1.0998 + 21. A(C 1,O 0,H 12) 104.62 0.000628 -0.08 104.54 + 22. A(O 2,C 1,C 3) 124.41 0.000066 0.01 124.42 + 23. A(O 0,C 1,O 2) 121.65 -0.001302 0.22 121.87 + 24. A(O 0,C 1,C 3) 113.93 0.001219 -0.23 113.70 + 25. A(C 4,C 3,H 13) 122.47 -0.000325 0.02 122.49 + 26. A(C 1,C 3,H 13) 113.43 0.000004 -0.01 113.42 + 27. A(C 1,C 3,C 4) 124.10 0.000319 -0.01 124.09 + 28. A(C 5,C 4,H 14) 115.66 0.000121 -0.02 115.63 + 29. A(C 3,C 4,H 14) 116.87 -0.000050 -0.00 116.87 + 30. A(C 3,C 4,C 5) 127.47 -0.000071 0.02 127.50 + 31. A(C 6,C 5,C 11) 117.42 -0.000214 0.03 117.46 + 32. A(C 4,C 5,C 11) 123.34 0.000029 0.00 123.34 + 33. A(C 4,C 5,C 6) 119.24 0.000185 -0.04 119.21 + 34. A(C 5,C 6,C 7) 121.64 0.000124 -0.02 121.62 + 35. A(C 7,C 6,H 15) 119.41 0.000089 -0.01 119.39 + 36. A(C 5,C 6,H 15) 118.95 -0.000213 0.03 118.98 + 37. A(C 8,C 7,H 16) 119.80 -0.000169 0.01 119.80 + 38. A(C 6,C 7,H 16) 120.27 0.000048 0.01 120.28 + 39. A(C 6,C 7,C 8) 119.93 0.000121 -0.01 119.92 + 40. A(O 9,C 8,C 10) 117.68 0.000245 -0.01 117.67 + 41. A(C 7,C 8,C 10) 119.38 -0.000150 0.02 119.40 + 42. A(C 7,C 8,O 9) 122.93 -0.000095 -0.01 122.92 + 43. A(C 8,O 9,H 17) 108.75 0.000159 -0.06 108.69 + 44. A(C 8,C 10,C 11) 120.11 0.000113 -0.01 120.10 + 45. A(C 11,C 10,H 18) 121.38 0.000025 -0.02 121.36 + 46. A(C 8,C 10,H 18) 118.51 -0.000138 0.04 118.55 + 47. A(C 5,C 11,C 10) 121.51 0.000007 -0.01 121.50 + 48. A(C 10,C 11,H 19) 118.88 0.000138 -0.03 118.85 + 49. A(C 5,C 11,H 19) 119.61 -0.000146 0.04 119.65 + 50. D(C 3,C 1,O 0,H 12) -179.42 -0.000097 -0.64 -180.07 + 51. D(O 2,C 1,O 0,H 12) 1.55 0.000901 -1.43 0.12 + 52. D(H 13,C 3,C 1,O 2) -1.10 -0.000556 0.47 -0.63 + 53. D(C 4,C 3,C 1,O 0) -0.71 0.000376 -0.13 -0.84 + 54. D(C 4,C 3,C 1,O 2) 178.29 -0.000668 0.67 178.96 + 55. D(H 13,C 3,C 1,O 0) 179.91 0.000488 -0.33 179.58 + 56. D(C 5,C 4,C 3,C 1) -179.48 0.000061 -0.15 -179.62 + 57. D(H 14,C 4,C 3,H 13) 179.93 -0.000015 0.00 179.93 + 58. D(H 14,C 4,C 3,C 1) 0.60 0.000104 -0.20 0.40 + 59. D(C 5,C 4,C 3,H 13) -0.15 -0.000058 0.06 -0.09 + 60. D(C 11,C 5,C 4,H 14) 179.84 -0.000023 0.05 179.89 + 61. D(C 6,C 5,C 4,H 14) -0.20 -0.000037 0.06 -0.13 + 62. D(C 6,C 5,C 4,C 3) 179.88 0.000005 0.01 179.89 + 63. D(C 11,C 5,C 4,C 3) -0.08 0.000019 -0.01 -0.09 + 64. D(C 7,C 6,C 5,C 4) 179.97 -0.000008 0.01 179.98 + 65. D(H 15,C 6,C 5,C 11) 179.89 -0.000028 0.07 179.96 + 66. D(H 15,C 6,C 5,C 4) -0.07 -0.000015 0.05 -0.02 + 67. D(C 7,C 6,C 5,C 11) -0.07 -0.000021 0.03 -0.04 + 68. D(H 16,C 7,C 6,H 15) 0.10 0.000030 -0.04 0.06 + 69. D(H 16,C 7,C 6,C 5) -179.94 0.000022 -0.00 -179.94 + 70. D(C 8,C 7,C 6,H 15) -179.99 -0.000001 0.00 -179.99 + 71. D(C 8,C 7,C 6,C 5) -0.04 -0.000008 0.04 0.01 + 72. D(C 10,C 8,C 7,H 16) -179.97 0.000006 -0.05 -180.02 + 73. D(C 10,C 8,C 7,C 6) 0.12 0.000036 -0.09 0.04 + 74. D(O 9,C 8,C 7,H 16) -0.04 -0.000013 0.05 0.01 + 75. D(O 9,C 8,C 7,C 6) -179.94 0.000017 0.01 -179.93 + 76. D(H 17,O 9,C 8,C 10) -179.65 0.000059 -1.00 -180.64 + 77. D(H 17,O 9,C 8,C 7) 0.42 0.000078 -1.09 -0.67 + 78. D(H 18,C 10,C 8,C 7) 179.79 -0.000066 0.11 179.90 + 79. D(C 11,C 10,C 8,O 9) 179.95 -0.000017 -0.03 179.92 + 80. D(C 11,C 10,C 8,C 7) -0.11 -0.000035 0.06 -0.05 + 81. D(H 18,C 10,C 8,O 9) -0.14 -0.000048 0.02 -0.13 + 82. D(H 19,C 11,C 10,H 18) 0.10 0.000032 -0.06 0.03 + 83. D(C 5,C 11,C 10,H 18) -179.89 0.000038 -0.04 -179.93 + 84. D(C 5,C 11,C 10,C 8) 0.01 0.000006 0.01 0.02 + 85. D(H 19,C 11,C 5,C 6) -179.91 0.000027 -0.03 -179.94 + 86. D(H 19,C 11,C 5,C 4) 0.05 0.000014 -0.01 0.04 + 87. D(H 19,C 11,C 10,C 8) 180.00 0.000001 -0.01 179.98 + 88. D(C 10,C 11,C 5,C 6) 0.08 0.000021 -0.05 0.03 + 89. D(C 10,C 11,C 5,C 4) -179.96 0.000008 -0.04 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.906 %) +Internal coordinates : 0.000 s ( 0.949 %) +B/P matrices and projection : 0.001 s (36.152 %) +Hessian update/contruction : 0.000 s (12.209 %) +Making the step : 0.001 s (29.810 %) +Converting the step to Cartesian: 0.000 s ( 2.675 %) +Storing new data : 0.000 s ( 0.949 %) +Checking convergence : 0.000 s ( 1.467 %) +Final printing : 0.000 s (14.797 %) +Total time : 0.002 s + +Time for energy+gradient : 5.864 s +Time for complete geometry iter : 6.470 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.029937 -0.726608 -0.621526 + C -3.718362 0.365385 0.140409 + O -4.582197 1.083886 0.622656 + C -2.271347 0.571963 0.314858 + C -1.316576 -0.243140 -0.207798 + C 0.129592 -0.114033 -0.076187 + C 0.967669 -1.071498 -0.695826 + C 2.359714 -0.996250 -0.602591 + C 2.959954 0.052540 0.122667 + O 4.304191 0.185113 0.251482 + C 2.142057 1.019044 0.750145 + C 0.756463 0.932502 0.649224 + H -5.010120 -0.736508 -0.648342 + H -2.025988 1.455778 0.922362 + H -1.666760 -1.104194 -0.801827 + H 0.507775 -1.894695 -1.264533 + H 2.991572 -1.753764 -1.094982 + H 4.737589 -0.551359 -0.219712 + H 2.625148 1.830244 1.313656 + H 0.139563 1.695593 1.145862 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.615478 -1.373090 -1.174514 + 1 C 6.0000 0 12.011 -7.026686 0.690478 0.265335 + 2 O 8.0000 0 15.999 -8.659098 2.048248 1.176649 + 3 C 6.0000 0 12.011 -4.292224 1.080853 0.594996 + 4 C 6.0000 0 12.011 -2.487967 -0.459468 -0.392681 + 5 C 6.0000 0 12.011 0.244894 -0.215492 -0.143972 + 6 C 6.0000 0 12.011 1.828630 -2.024838 -1.314920 + 7 C 6.0000 0 12.011 4.459213 -1.882640 -1.138733 + 8 C 6.0000 0 12.011 5.593503 0.099286 0.231808 + 9 O 8.0000 0 15.999 8.133742 0.349813 0.475232 + 10 C 6.0000 0 12.011 4.047900 1.925713 1.417569 + 11 C 6.0000 0 12.011 1.429509 1.762173 1.226855 + 12 H 1.0000 0 1.008 -9.467755 -1.391799 -1.225189 + 13 H 1.0000 0 1.008 -3.828562 2.751022 1.743011 + 14 H 1.0000 0 1.008 -3.149720 -2.086624 -1.515233 + 15 H 1.0000 0 1.008 0.959556 -3.580455 -2.389621 + 16 H 1.0000 0 1.008 5.653253 -3.314134 -2.069217 + 17 H 1.0000 0 1.008 8.952745 -1.041917 -0.415195 + 18 H 1.0000 0 1.008 4.960810 3.458660 2.482450 + 19 H 1.0000 0 1.008 0.263736 3.204207 2.165366 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.367506706899 0.00000000 0.00000000 + O 2 1 0 1.222708759323 121.87204143 0.00000000 + C 2 1 3 1.472059239908 113.70662779 179.80695806 + C 4 2 1 1.359834602141 124.09124246 359.15679090 + C 5 4 2 1.457872527480 127.49596336 180.37495869 + C 6 5 4 1.415296505384 119.20708055 179.88613738 + C 7 6 5 1.397191188313 121.62283559 179.98403103 + C 8 7 6 1.409343488872 119.91731637 0.00000000 + O 9 8 7 1.356886548338 122.92166295 180.06667234 + C 9 8 7 1.413086748901 119.40533327 0.03838772 + C 11 9 8 1.391956475651 120.09513097 359.95107235 + H 1 2 3 0.980599513068 104.53928230 0.12186172 + H 4 2 1 1.100177976098 113.41548993 179.57867221 + H 5 4 2 1.103138328351 116.86932248 0.39304632 + H 7 6 5 1.101173909112 118.98229333 0.00000000 + H 8 7 6 1.102506694201 120.27782621 180.05986819 + H 10 9 8 0.975832113322 108.68788963 359.32923201 + H 11 9 8 1.099530512509 118.54712179 179.90221220 + H 12 11 9 1.099783759277 118.84782465 179.98346310 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.584213162339 0.00000000 0.00000000 + O 2 1 0 2.310584696668 121.87204143 0.00000000 + C 2 1 3 2.781788816334 113.70662779 179.80695806 + C 4 2 1 2.569714985477 124.09124246 359.15679090 + C 5 4 2 2.754979815106 127.49596336 180.37495869 + C 6 5 4 2.674522793471 119.20708055 179.88613738 + C 7 6 5 2.640308702640 121.62283559 179.98403103 + C 8 7 6 2.663273222593 119.91731637 0.00000000 + O 9 8 7 2.564143971160 122.92166295 180.06667234 + C 9 8 7 2.670346958896 119.40533327 0.03838772 + C 11 9 8 2.630416529318 120.09513097 359.95107235 + H 1 2 3 1.853064526756 104.53928230 0.12186172 + H 4 2 1 2.079035073397 113.41548993 179.57867221 + H 5 4 2 2.084629328415 116.86932248 0.39304632 + H 7 6 5 2.080917114042 118.98229333 0.00000000 + H 8 7 6 2.083435712854 120.27782621 180.05986819 + H 10 9 8 1.844055446864 108.68788963 359.32923201 + H 11 9 8 2.077811544532 118.54712179 179.90221220 + H 12 11 9 2.078290111569 118.84782465 179.98346310 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3817 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9839 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1391 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.60 + MB left = 4087.40 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.327836181366 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.817e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98117 +Total number of batches ... 1543 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -572.3708427793161491 0.00e+00 1.63e-04 1.70e-03 3.67e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -572.3708778306641989 -3.51e-05 4.80e-04 5.05e-03 2.84e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 3 -572.3709642716675035 -8.64e-05 9.91e-05 6.35e-04 2.00e-04 0.2 + 4 -572.3709642209524873 5.07e-08 6.97e-05 6.86e-04 3.13e-04 0.1 + 5 -572.3709650869481038 -8.66e-07 5.47e-05 4.33e-04 1.84e-04 0.2 + 6 -572.3709651687253199 -8.18e-08 3.45e-05 2.44e-04 1.31e-04 0.1 + 7 -572.3709656527740890 -4.84e-07 2.51e-05 2.04e-04 4.10e-05 0.1 + 8 -572.3709656683712410 -1.56e-08 1.38e-05 1.10e-04 3.57e-05 0.1 + 9 -572.3709657427251614 -7.44e-08 1.08e-05 7.42e-05 1.86e-05 0.1 + 10 -572.3709657351631677 7.56e-09 6.21e-06 4.41e-05 2.91e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37096574548207 Eh -15575.00580 eV + +Components: +Nuclear Repulsion : 613.32783618136648 Eh 16689.49890 eV +Electronic Energy : -1185.69880192684855 Eh -32264.50470 eV +One Electron Energy: -1995.29746960824514 Eh -54294.80444 eV +Two Electron Energy: 809.59866768139659 Eh 22030.29975 eV + +Virial components: +Potential Energy : -1139.44063347069232 Eh -31005.75594 eV +Kinetic Energy : 567.06966772521037 Eh 15430.75014 eV +Virial Ratio : 2.00934858329055 + +DFT components: +N(Alpha) : 43.000008643708 electrons +N(Beta) : 43.000008643708 electrons +N(Total) : 86.000017287415 electrons +E(X) : -73.861039011128 Eh +E(C) : -2.893130169446 Eh +E(XC) : -76.754169180574 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.5620e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4091e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.2084e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8374e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.9064e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.2681e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021069766 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.392035511044 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000221172 -0.000130588 -0.000096671 + 2 C : -0.000280915 0.000026021 0.000009870 + 3 O : -0.000223883 0.000118584 0.000076688 + 4 C : -0.000290608 0.000102389 0.000059747 + 5 C : -0.000180691 -0.000085074 -0.000064241 + 6 C : -0.000012138 -0.000046617 -0.000032320 + 7 C : 0.000034256 -0.000287214 -0.000192723 + 8 C : 0.000232143 -0.000213895 -0.000137160 + 9 C : 0.000288198 0.000015614 0.000019289 + 10 O : 0.000389734 0.000013932 0.000021322 + 11 C : 0.000210392 0.000237200 0.000166399 + 12 C : 0.000044832 0.000240918 0.000163638 + 13 H : -0.000054795 -0.000008167 -0.000007007 + 14 H : -0.000077681 0.000069790 0.000044879 + 15 H : -0.000063634 -0.000058362 -0.000041754 + 16 H : 0.000000407 -0.000115620 -0.000077902 + 17 H : 0.000064395 -0.000088372 -0.000057695 + 18 H : 0.000077358 0.000005329 0.000006002 + 19 H : 0.000055544 0.000090923 0.000063093 + 20 H : 0.000008258 0.000113209 0.000076545 + +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 ... 0.0010777575 +RMS gradient ... 0.0001391379 +MAX gradient ... 0.0003897341 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000125822 -0.000278188 -0.000046969 + 2 C : 0.000220339 0.000554938 0.000066173 + 3 O : -0.000081899 -0.000166705 0.000135129 + 4 C : 0.000294902 -0.000462689 -0.000446855 + 5 C : -0.000282379 0.000321118 0.000383884 + 6 C : 0.000109708 0.000039454 0.000048842 + 7 C : 0.000174703 0.000031934 0.000019351 + 8 C : -0.000086418 0.000078744 0.000050290 + 9 C : -0.000526527 0.000065690 0.000044023 + 10 O : 0.000379421 0.000185822 -0.000075144 + 11 C : 0.000097689 -0.000280797 -0.000175315 + 12 C : -0.000158647 -0.000003009 -0.000017288 + 13 H : -0.000042696 -0.000006083 -0.000070795 + 14 H : 0.000019905 -0.000004375 -0.000019643 + 15 H : 0.000001004 0.000077645 -0.000011509 + 16 H : -0.000055112 0.000060739 0.000060883 + 17 H : 0.000031800 0.000082728 0.000038518 + 18 H : -0.000028317 -0.000162589 0.000041480 + 19 H : 0.000001467 -0.000018880 0.000042034 + 20 H : 0.000056881 -0.000115498 -0.000067090 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000259997 0.0000632909 -0.0000179864 + +Norm of the Cartesian gradient ... 0.0014498617 +RMS gradient ... 0.0001871763 +MAX gradient ... 0.0005549380 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.858 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.037 sec ( 4.3%) +RI-J Coulomb gradient .... 0.221 sec ( 25.8%) +XC gradient .... 0.558 sec ( 65.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.392035511 Eh +Current gradient norm .... 0.001449862 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999849711 +Lowest eigenvalues of augmented Hessian: + -0.000006587 0.011807463 0.016118800 0.016248310 0.023770191 +Length of the computed step .... 0.017339132 +The final length of the internal step .... 0.017339132 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0018379443 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0027881172 RMS(Int)= 0.9418429843 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003295 +Previously predicted energy change .... -0.000039829 +Actually observed energy change .... -0.000044219 +Ratio of predicted to observed change .... 1.110213522 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000442192 0.0000050000 NO + RMS gradient 0.0001100007 0.0001000000 NO + MAX gradient 0.0005666177 0.0003000000 NO + RMS step 0.0018379443 0.0020000000 YES + MAX step 0.0086536114 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.04 + Max(Dihed) 0.50 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.3675 0.000332 -0.0004 1.3672 + 2. B(O 2,C 1) 1.2227 0.000013 0.0000 1.2227 + 3. B(C 3,C 1) 1.4721 0.000005 -0.0001 1.4720 + 4. B(C 4,C 3) 1.3598 -0.000567 0.0004 1.3602 + 5. B(C 5,C 4) 1.4579 -0.000005 0.0000 1.4579 + 6. B(C 6,C 5) 1.4153 -0.000106 0.0001 1.4154 + 7. B(C 7,C 6) 1.3972 -0.000138 0.0001 1.3973 + 8. B(C 8,C 7) 1.4093 -0.000205 0.0002 1.4095 + 9. B(O 9,C 8) 1.3569 0.000347 -0.0004 1.3565 + 10. B(C 10,C 8) 1.4131 -0.000273 0.0003 1.4134 + 11. B(C 11,C 10) 1.3920 0.000002 -0.0000 1.3919 + 12. B(C 11,C 5) 1.4193 -0.000221 0.0002 1.4195 + 13. B(H 12,O 0) 0.9806 0.000045 -0.0000 0.9806 + 14. B(H 13,C 3) 1.1002 -0.000010 -0.0000 1.1002 + 15. B(H 14,C 4) 1.1031 -0.000055 0.0001 1.1032 + 16. B(H 15,C 6) 1.1012 -0.000054 0.0001 1.1012 + 17. B(H 16,C 7) 1.1025 -0.000056 0.0001 1.1026 + 18. B(H 17,O 9) 0.9758 0.000090 -0.0001 0.9757 + 19. B(H 18,C 10) 1.0995 0.000008 -0.0000 1.0995 + 20. B(H 19,C 11) 1.0998 -0.000142 0.0002 1.1000 + 21. A(C 1,O 0,H 12) 104.54 0.000083 -0.03 104.50 + 22. A(O 2,C 1,C 3) 124.42 0.000098 -0.01 124.41 + 23. A(O 0,C 1,O 2) 121.87 -0.000129 0.01 121.89 + 24. A(O 0,C 1,C 3) 113.71 0.000031 0.00 113.71 + 25. A(C 4,C 3,H 13) 122.49 -0.000131 0.03 122.52 + 26. A(C 1,C 3,H 13) 113.42 -0.000085 0.01 113.43 + 27. A(C 1,C 3,C 4) 124.09 0.000216 -0.04 124.05 + 28. A(C 5,C 4,H 14) 115.63 0.000002 -0.00 115.63 + 29. A(C 3,C 4,H 14) 116.87 -0.000037 0.01 116.88 + 30. A(C 3,C 4,C 5) 127.50 0.000035 -0.01 127.49 + 31. A(C 6,C 5,C 11) 117.46 -0.000024 0.00 117.46 + 32. A(C 4,C 5,C 11) 123.34 0.000001 -0.00 123.34 + 33. A(C 4,C 5,C 6) 119.21 0.000023 -0.00 119.21 + 34. A(C 5,C 6,C 7) 121.62 0.000010 -0.00 121.62 + 35. A(C 7,C 6,H 15) 119.39 0.000083 -0.02 119.38 + 36. A(C 5,C 6,H 15) 118.98 -0.000093 0.02 119.00 + 37. A(C 8,C 7,H 16) 119.80 -0.000091 0.02 119.83 + 38. A(C 6,C 7,H 16) 120.28 0.000071 -0.02 120.26 + 39. A(C 6,C 7,C 8) 119.92 0.000020 -0.00 119.91 + 40. A(O 9,C 8,C 10) 117.67 0.000133 -0.03 117.65 + 41. A(C 7,C 8,C 10) 119.41 -0.000017 0.00 119.41 + 42. A(C 7,C 8,O 9) 122.92 -0.000116 0.02 122.94 + 43. A(C 8,O 9,H 17) 108.69 -0.000133 0.03 108.71 + 44. A(C 8,C 10,C 11) 120.10 0.000043 -0.01 120.09 + 45. A(C 11,C 10,H 18) 121.36 -0.000023 0.01 121.37 + 46. A(C 8,C 10,H 18) 118.55 -0.000020 -0.00 118.55 + 47. A(C 5,C 11,C 10) 121.50 -0.000032 0.01 121.51 + 48. A(C 10,C 11,H 19) 118.85 0.000045 -0.00 118.84 + 49. A(C 5,C 11,H 19) 119.65 -0.000013 -0.00 119.65 + 50. D(C 3,C 1,O 0,H 12) 179.93 -0.000029 -0.02 179.90 + 51. D(O 2,C 1,O 0,H 12) 0.12 0.000127 -0.20 -0.08 + 52. D(H 13,C 3,C 1,O 2) -0.62 -0.000101 0.30 -0.32 + 53. D(C 4,C 3,C 1,O 0) -0.84 -0.000008 0.27 -0.57 + 54. D(C 4,C 3,C 1,O 2) 178.96 -0.000169 0.45 179.41 + 55. D(H 13,C 3,C 1,O 0) 179.58 0.000060 0.11 179.69 + 56. D(C 5,C 4,C 3,C 1) -179.63 0.000061 -0.12 -179.74 + 57. D(H 14,C 4,C 3,H 13) 179.93 0.000002 0.02 179.95 + 58. D(H 14,C 4,C 3,C 1) 0.39 0.000075 -0.14 0.25 + 59. D(C 5,C 4,C 3,H 13) -0.08 -0.000012 0.04 -0.04 + 60. D(C 11,C 5,C 4,H 14) 179.89 -0.000010 0.03 179.92 + 61. D(C 6,C 5,C 4,H 14) -0.13 -0.000012 0.04 -0.10 + 62. D(C 6,C 5,C 4,C 3) 179.89 0.000001 0.02 179.90 + 63. D(C 11,C 5,C 4,C 3) -0.09 0.000004 0.01 -0.08 + 64. D(C 7,C 6,C 5,C 4) 179.98 -0.000009 0.03 180.01 + 65. D(H 15,C 6,C 5,C 11) 179.96 -0.000012 0.03 179.98 + 66. D(H 15,C 6,C 5,C 4) -0.02 -0.000010 0.02 -0.00 + 67. D(C 7,C 6,C 5,C 11) -0.04 -0.000011 0.03 -0.01 + 68. D(H 16,C 7,C 6,H 15) 0.06 0.000012 -0.04 0.03 + 69. D(H 16,C 7,C 6,C 5) -179.94 0.000011 -0.04 -179.98 + 70. D(C 8,C 7,C 6,H 15) -179.99 0.000000 -0.00 -179.99 + 71. D(C 8,C 7,C 6,C 5) 0.01 -0.000001 -0.01 -0.00 + 72. D(C 10,C 8,C 7,H 16) 179.98 0.000003 0.01 179.99 + 73. D(C 10,C 8,C 7,C 6) 0.04 0.000015 -0.03 0.01 + 74. D(O 9,C 8,C 7,H 16) 0.01 -0.000005 -0.01 0.00 + 75. D(O 9,C 8,C 7,C 6) -179.93 0.000007 -0.04 -179.97 + 76. D(H 17,O 9,C 8,C 10) 179.36 -0.000113 0.48 179.84 + 77. D(H 17,O 9,C 8,C 7) -0.67 -0.000106 0.50 -0.17 + 78. D(H 18,C 10,C 8,C 7) 179.90 -0.000029 0.07 179.97 + 79. D(C 11,C 10,C 8,O 9) 179.92 -0.000009 0.05 179.98 + 80. D(C 11,C 10,C 8,C 7) -0.05 -0.000016 0.04 -0.01 + 81. D(H 18,C 10,C 8,O 9) -0.12 -0.000022 0.09 -0.04 + 82. D(H 19,C 11,C 10,H 18) 0.03 0.000013 -0.03 0.00 + 83. D(C 5,C 11,C 10,H 18) -179.93 0.000017 -0.05 -179.98 + 84. D(C 5,C 11,C 10,C 8) 0.02 0.000003 -0.02 -0.00 + 85. D(H 19,C 11,C 5,C 6) -179.94 0.000014 -0.04 -179.98 + 86. D(H 19,C 11,C 5,C 4) 0.04 0.000011 -0.03 0.01 + 87. D(H 19,C 11,C 10,C 8) 179.98 -0.000000 -0.00 179.98 + 88. D(C 10,C 11,C 5,C 6) 0.03 0.000010 -0.02 0.01 + 89. D(C 10,C 11,C 5,C 4) -180.00 0.000007 -0.01 -180.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.794 %) +Internal coordinates : 0.000 s ( 0.927 %) +B/P matrices and projection : 0.001 s (36.055 %) +Hessian update/contruction : 0.000 s (11.209 %) +Making the step : 0.001 s (30.627 %) +Converting the step to Cartesian: 0.000 s ( 2.560 %) +Storing new data : 0.000 s ( 0.971 %) +Checking convergence : 0.000 s ( 1.368 %) +Final printing : 0.000 s (15.490 %) +Total time : 0.002 s + +Time for energy+gradient : 5.572 s +Time for complete geometry iter : 6.112 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.029237 -0.728022 -0.619452 + C -3.718353 0.365581 0.139821 + O -4.582282 1.088155 0.615806 + C -2.271584 0.571483 0.316533 + C -1.316711 -0.243716 -0.206856 + C 0.129488 -0.114512 -0.075614 + C 0.967516 -1.071610 -0.696096 + C 2.359697 -0.996537 -0.602794 + C 2.960036 0.051879 0.123259 + O 4.303782 0.184236 0.253130 + C 2.142093 1.018556 0.751006 + C 0.756515 0.931914 0.650179 + H -5.009383 -0.736945 -0.647509 + H -2.026522 1.455618 0.923682 + H -1.666993 -1.104883 -0.800779 + H 0.507792 -1.894515 -1.265505 + H 2.991228 -1.754307 -1.095381 + H 4.738055 -0.547462 -0.224473 + H 2.625320 1.829990 1.314033 + H 0.139544 1.695096 1.147008 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.614154 -1.375761 -1.170595 + 1 C 6.0000 0 12.011 -7.026668 0.690848 0.264224 + 2 O 8.0000 0 15.999 -8.659258 2.056314 1.163705 + 3 C 6.0000 0 12.011 -4.292671 1.079946 0.598161 + 4 C 6.0000 0 12.011 -2.488224 -0.460557 -0.390901 + 5 C 6.0000 0 12.011 0.244697 -0.216397 -0.142890 + 6 C 6.0000 0 12.011 1.828341 -2.025050 -1.315432 + 7 C 6.0000 0 12.011 4.459182 -1.883182 -1.139116 + 8 C 6.0000 0 12.011 5.593658 0.098037 0.232926 + 9 O 8.0000 0 15.999 8.132970 0.348155 0.478347 + 10 C 6.0000 0 12.011 4.047969 1.924792 1.419195 + 11 C 6.0000 0 12.011 1.429606 1.761062 1.228661 + 12 H 1.0000 0 1.008 -9.466363 -1.392624 -1.223615 + 13 H 1.0000 0 1.008 -3.829572 2.750719 1.745507 + 14 H 1.0000 0 1.008 -3.150160 -2.087926 -1.513254 + 15 H 1.0000 0 1.008 0.959587 -3.580114 -2.391458 + 16 H 1.0000 0 1.008 5.652602 -3.315160 -2.069970 + 17 H 1.0000 0 1.008 8.953626 -1.034554 -0.424192 + 18 H 1.0000 0 1.008 4.961135 3.458180 2.483163 + 19 H 1.0000 0 1.008 0.263700 3.203268 2.167531 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.367154683971 0.00000000 0.00000000 + O 2 1 0 1.222721509185 121.88650567 0.00000000 + C 2 1 3 1.471992776375 113.70707832 179.98567323 + C 4 2 1 1.360244984826 124.05125004 359.42456780 + C 5 4 2 1.457878963282 127.48910869 180.25294291 + C 6 5 4 1.415388885727 119.20574409 179.90145507 + C 7 6 5 1.397322281975 121.62130098 180.00961651 + C 8 7 6 1.409516309365 119.91462470 0.00000000 + O 9 8 7 1.356480026759 122.94362917 180.02558976 + C 9 8 7 1.413351010649 119.40870649 0.00000000 + C 11 9 8 1.391941054251 120.08834170 0.00000000 + H 1 2 3 0.980588970633 104.50483256 359.91932966 + H 4 2 1 1.100173005583 113.42787666 179.69411571 + H 5 4 2 1.103199913140 116.87720100 0.25022160 + H 7 6 5 1.101246632935 118.99902288 0.00000000 + H 8 7 6 1.102582641742 120.25908036 180.01741521 + H 10 9 8 0.975745211891 108.71476927 359.82528623 + H 11 9 8 1.099514901574 118.54515471 179.97417740 + H 12 11 9 1.099972333233 118.84411141 179.98277091 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.583547935413 0.00000000 0.00000000 + O 2 1 0 2.310608790414 121.88650567 0.00000000 + C 2 1 3 2.781663218458 113.70707832 179.98567323 + C 4 2 1 2.570490496361 124.05125004 359.42456780 + C 5 4 2 2.754991977008 127.48910869 180.25294291 + C 6 5 4 2.674697367021 119.20574409 179.90145507 + C 7 6 5 2.640556433759 121.62130098 180.00961651 + C 8 7 6 2.663599805996 119.91462470 0.00000000 + O 9 8 7 2.563375756708 122.94362917 180.02558976 + C 9 8 7 2.670846341227 119.40870649 0.00000000 + C 11 9 8 2.630387387096 120.08834170 0.00000000 + H 1 2 3 1.853044604441 104.50483256 359.91932966 + H 4 2 1 2.079025680485 113.42787666 179.69411571 + H 5 4 2 2.084745706801 116.87720100 0.25022160 + H 7 6 5 2.081054542151 118.99902288 0.00000000 + H 8 7 6 2.083579232908 120.25908036 180.01741521 + H 10 9 8 1.843891226960 108.71476927 359.82528623 + H 11 9 8 2.077782044140 118.54515471 179.97417740 + H 12 11 9 2.078646464701 118.84411141 179.98277091 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3817 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9839 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1391 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.60 + MB left = 4087.40 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.326694172635 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.820e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98115 +Total number of batches ... 1543 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------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 -572.3709299792109277 0.00e+00 2.54e-04 2.99e-03 2.10e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -572.3709678351204957 -3.79e-05 9.32e-05 7.97e-04 2.05e-04 0.2 + 3 -572.3709703769960697 -2.54e-06 5.56e-05 4.86e-04 1.05e-04 0.1 + 4 -572.3709694389816605 9.38e-07 4.26e-05 4.13e-04 2.27e-04 0.1 + 5 -572.3709706239679917 -1.18e-06 1.85e-05 2.01e-04 3.06e-05 0.1 + 6 -572.3709705480158618 7.60e-08 1.30e-05 1.28e-04 8.55e-05 0.1 + 7 -572.3709706443556797 -9.63e-08 8.24e-06 6.58e-05 1.49e-05 0.1 + 8 -572.3709706219227655 2.24e-08 5.72e-06 4.20e-05 3.18e-05 0.1 + 9 -572.3709706506480188 -2.87e-08 2.00e-06 1.89e-05 4.16e-06 0.1 + 10 -572.3709706458504343 4.80e-09 1.31e-06 1.28e-05 6.97e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37097064929037 Eh -15575.00593 eV + +Components: +Nuclear Repulsion : 613.32669417263526 Eh 16689.46782 eV +Electronic Energy : -1185.69766482192563 Eh -32264.47375 eV +One Electron Energy: -1995.29543256591228 Eh -54294.74901 eV +Two Electron Energy: 809.59776774398665 Eh 22030.27526 eV + +Virial components: +Potential Energy : -1139.43901846556764 Eh -31005.71199 eV +Kinetic Energy : 567.06804781627727 Eh 15430.70606 eV +Virial Ratio : 2.00935147528314 + +DFT components: +N(Alpha) : 43.000008468695 electrons +N(Beta) : 43.000008468695 electrons +N(Total) : 86.000016937390 electrons +E(X) : -73.860695901390 Eh +E(C) : -2.893121466858 Eh +E(XC) : -76.753817368248 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.7976e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2771e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3067e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7719e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.9657e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1240e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021069188 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.392039837068 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000221119 -0.000130856 -0.000096309 + 2 C : -0.000280895 0.000026058 0.000009766 + 3 O : -0.000223882 0.000119077 0.000075855 + 4 C : -0.000290628 0.000102255 0.000060070 + 5 C : -0.000180753 -0.000085255 -0.000063940 + 6 C : -0.000012097 -0.000046659 -0.000032286 + 7 C : 0.000034233 -0.000287159 -0.000192960 + 8 C : 0.000232116 -0.000213898 -0.000137325 + 9 C : 0.000288212 0.000015586 0.000019312 + 10 O : 0.000389751 0.000014058 0.000021394 + 11 C : 0.000210415 0.000237180 0.000166500 + 12 C : 0.000044835 0.000240904 0.000163762 + 13 H : -0.000054791 -0.000008132 -0.000007012 + 14 H : -0.000077684 0.000069802 0.000044942 + 15 H : -0.000063657 -0.000058400 -0.000041673 + 16 H : 0.000000417 -0.000115544 -0.000077988 + 17 H : 0.000064359 -0.000088392 -0.000057721 + 18 H : 0.000077347 0.000005305 0.000005958 + 19 H : 0.000055548 0.000090896 0.000063081 + 20 H : 0.000008273 0.000113173 0.000076578 + +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 ... 0.0010778388 +RMS gradient ... 0.0001391484 +MAX gradient ... 0.0003897511 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000016429 -0.000057506 -0.000095766 + 2 C : 0.000052073 0.000131919 0.000218383 + 3 O : -0.000002069 -0.000046257 -0.000014796 + 4 C : 0.000030442 -0.000149125 -0.000259330 + 5 C : -0.000109135 0.000103831 0.000155023 + 6 C : 0.000060067 0.000020324 0.000047458 + 7 C : 0.000104430 -0.000018400 -0.000016053 + 8 C : -0.000057003 0.000011328 0.000003078 + 9 C : -0.000128993 0.000037578 0.000039346 + 10 O : 0.000098276 0.000064864 -0.000013639 + 11 C : 0.000082552 -0.000095020 -0.000067371 + 12 C : -0.000066506 -0.000014731 -0.000020407 + 13 H : -0.000009789 0.000016142 0.000017617 + 14 H : -0.000006428 0.000007858 -0.000009659 + 15 H : 0.000002775 0.000019757 -0.000027912 + 16 H : -0.000047183 0.000019780 0.000020854 + 17 H : 0.000028594 0.000020350 0.000009496 + 18 H : -0.000047233 -0.000042885 0.000006814 + 19 H : 0.000000174 -0.000004118 0.000014211 + 20 H : -0.000001473 -0.000025689 -0.000007348 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000295659 0.0000769101 -0.0000226753 + +Norm of the Cartesian gradient ... 0.0005583678 +RMS gradient ... 0.0000720850 +MAX gradient ... 0.0002593296 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.988 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.048 sec ( 4.8%) +RI-J Coulomb gradient .... 0.230 sec ( 23.3%) +XC gradient .... 0.659 sec ( 66.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.392039837 Eh +Current gradient norm .... 0.000558368 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 .... 0.999941053 +Lowest eigenvalues of augmented Hessian: + -0.000001515 0.009001414 0.015553491 0.016247133 0.023574251 +Length of the computed step .... 0.010858423 +The final length of the internal step .... 0.010858423 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0011509905 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0019254889 RMS(Int)= 1.9977852993 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000758 +Previously predicted energy change .... -0.000003295 +Actually observed energy change .... -0.000004326 +Ratio of predicted to observed change .... 1.313103011 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000043260 0.0000050000 YES + RMS gradient 0.0000380924 0.0001000000 YES + MAX gradient 0.0001722602 0.0003000000 YES + RMS step 0.0011509905 0.0020000000 YES + MAX step 0.0052328620 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.03 + Max(Dihed) 0.30 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,O 0) 1.3672 0.000076 -0.0002 1.3670 + 2. B(O 2,C 1) 1.2227 -0.000032 0.0000 1.2228 + 3. B(C 3,C 1) 1.4720 -0.000076 0.0001 1.4721 + 4. B(C 4,C 3) 1.3602 -0.000172 0.0002 1.3605 + 5. B(C 5,C 4) 1.4579 0.000025 -0.0000 1.4579 + 6. B(C 6,C 5) 1.4154 -0.000005 0.0000 1.4154 + 7. B(C 7,C 6) 1.3973 -0.000049 0.0001 1.3974 + 8. B(C 8,C 7) 1.4095 -0.000033 0.0001 1.4096 + 9. B(O 9,C 8) 1.3565 0.000052 -0.0001 1.3563 + 10. B(C 10,C 8) 1.4134 -0.000110 0.0002 1.4135 + 11. B(C 11,C 10) 1.3919 0.000024 -0.0000 1.3919 + 12. B(C 11,C 5) 1.4195 -0.000077 0.0001 1.4196 + 13. B(H 12,O 0) 0.9806 0.000009 -0.0000 0.9806 + 14. B(H 13,C 3) 1.1002 -0.000001 -0.0000 1.1002 + 15. B(H 14,C 4) 1.1032 -0.000001 0.0000 1.1032 + 16. B(H 15,C 6) 1.1012 -0.000006 0.0000 1.1013 + 17. B(H 16,C 7) 1.1026 -0.000002 0.0000 1.1026 + 18. B(H 17,O 9) 0.9757 0.000007 -0.0000 0.9757 + 19. B(H 18,C 10) 1.0995 0.000005 -0.0000 1.0995 + 20. B(H 19,C 11) 1.1000 -0.000020 0.0001 1.1000 + 21. A(C 1,O 0,H 12) 104.50 -0.000042 0.00 104.51 + 22. A(O 2,C 1,C 3) 124.41 0.000060 -0.02 124.39 + 23. A(O 0,C 1,O 2) 121.89 -0.000020 0.00 121.89 + 24. A(O 0,C 1,C 3) 113.71 -0.000040 0.01 113.72 + 25. A(C 4,C 3,H 13) 122.52 -0.000042 0.01 122.53 + 26. A(C 1,C 3,H 13) 113.43 -0.000056 0.02 113.44 + 27. A(C 1,C 3,C 4) 124.05 0.000098 -0.03 124.02 + 28. A(C 5,C 4,H 14) 115.63 -0.000007 0.00 115.64 + 29. A(C 3,C 4,H 14) 116.88 -0.000003 0.00 116.88 + 30. A(C 3,C 4,C 5) 127.49 0.000010 -0.00 127.48 + 31. A(C 6,C 5,C 11) 117.46 0.000008 -0.00 117.46 + 32. A(C 4,C 5,C 11) 123.34 -0.000012 0.00 123.34 + 33. A(C 4,C 5,C 6) 119.21 0.000004 0.00 119.21 + 34. A(C 5,C 6,C 7) 121.62 -0.000010 0.00 121.62 + 35. A(C 7,C 6,H 15) 119.38 0.000062 -0.02 119.36 + 36. A(C 5,C 6,H 15) 119.00 -0.000051 0.01 119.01 + 37. A(C 8,C 7,H 16) 119.83 -0.000038 0.01 119.84 + 38. A(C 6,C 7,H 16) 120.26 0.000039 -0.01 120.25 + 39. A(C 6,C 7,C 8) 119.91 -0.000001 0.00 119.91 + 40. A(O 9,C 8,C 10) 117.65 0.000033 -0.01 117.64 + 41. A(C 7,C 8,C 10) 119.41 0.000013 -0.00 119.41 + 42. A(C 7,C 8,O 9) 122.94 -0.000046 0.01 122.96 + 43. A(C 8,O 9,H 17) 108.71 -0.000102 0.03 108.75 + 44. A(C 8,C 10,C 11) 120.09 0.000005 -0.00 120.09 + 45. A(C 11,C 10,H 18) 121.37 -0.000005 0.00 121.37 + 46. A(C 8,C 10,H 18) 118.55 -0.000000 -0.00 118.54 + 47. A(C 5,C 11,C 10) 121.51 -0.000015 0.00 121.51 + 48. A(C 10,C 11,H 19) 118.84 0.000024 -0.01 118.84 + 49. A(C 5,C 11,H 19) 119.65 -0.000009 0.00 119.65 + 50. D(C 3,C 1,O 0,H 12) 179.91 0.000006 -0.01 179.90 + 51. D(O 2,C 1,O 0,H 12) -0.08 -0.000016 -0.02 -0.10 + 52. D(H 13,C 3,C 1,O 2) -0.32 0.000003 0.16 -0.16 + 53. D(C 4,C 3,C 1,O 0) -0.58 -0.000065 0.29 -0.29 + 54. D(C 4,C 3,C 1,O 2) 179.41 -0.000042 0.30 179.71 + 55. D(H 13,C 3,C 1,O 0) 179.69 -0.000020 0.15 179.84 + 56. D(C 5,C 4,C 3,C 1) -179.75 0.000052 -0.13 -179.87 + 57. D(H 14,C 4,C 3,H 13) 179.96 0.000005 0.02 179.97 + 58. D(H 14,C 4,C 3,C 1) 0.25 0.000054 -0.13 0.12 + 59. D(C 5,C 4,C 3,H 13) -0.04 0.000003 0.02 -0.02 + 60. D(C 11,C 5,C 4,H 14) 179.92 -0.000002 0.01 179.94 + 61. D(C 6,C 5,C 4,H 14) -0.10 -0.000003 0.02 -0.08 + 62. D(C 6,C 5,C 4,C 3) 179.90 -0.000001 0.01 179.91 + 63. D(C 11,C 5,C 4,C 3) -0.08 -0.000000 0.01 -0.08 + 64. D(C 7,C 6,C 5,C 4) -179.99 -0.000003 0.01 -179.98 + 65. D(H 15,C 6,C 5,C 11) 179.98 -0.000005 0.02 180.00 + 66. D(H 15,C 6,C 5,C 4) -0.00 -0.000005 0.01 0.01 + 67. D(C 7,C 6,C 5,C 11) -0.01 -0.000003 0.02 0.01 + 68. D(H 16,C 7,C 6,H 15) 0.03 0.000004 -0.02 0.01 + 69. D(H 16,C 7,C 6,C 5) -179.98 0.000003 -0.02 -180.00 + 70. D(C 8,C 7,C 6,H 15) -179.99 0.000001 -0.01 -180.00 + 71. D(C 8,C 7,C 6,C 5) -0.00 -0.000000 -0.01 -0.01 + 72. D(C 10,C 8,C 7,H 16) 179.99 0.000001 0.00 179.99 + 73. D(C 10,C 8,C 7,C 6) 0.01 0.000004 -0.01 -0.00 + 74. D(O 9,C 8,C 7,H 16) 0.00 0.000001 -0.01 -0.01 + 75. D(O 9,C 8,C 7,C 6) -179.97 0.000005 -0.03 -180.00 + 76. D(H 17,O 9,C 8,C 10) 179.84 -0.000027 0.23 180.07 + 77. D(H 17,O 9,C 8,C 7) -0.17 -0.000028 0.25 0.07 + 78. D(H 18,C 10,C 8,C 7) 179.97 -0.000008 0.04 180.01 + 79. D(C 11,C 10,C 8,O 9) 179.98 -0.000004 0.03 180.01 + 80. D(C 11,C 10,C 8,C 7) -0.01 -0.000003 0.02 0.01 + 81. D(H 18,C 10,C 8,O 9) -0.04 -0.000009 0.05 0.01 + 82. D(H 19,C 11,C 10,H 18) 0.00 0.000002 -0.01 -0.01 + 83. D(C 5,C 11,C 10,H 18) -179.98 0.000005 -0.03 -180.01 + 84. D(C 5,C 11,C 10,C 8) -0.00 -0.000000 -0.01 -0.01 + 85. D(H 19,C 11,C 5,C 6) -179.98 0.000006 -0.03 -180.00 + 86. D(H 19,C 11,C 5,C 4) 0.01 0.000006 -0.02 -0.01 + 87. D(H 19,C 11,C 10,C 8) 179.98 -0.000003 0.01 179.99 + 88. D(C 10,C 11,C 5,C 6) 0.01 0.000004 -0.01 -0.00 + 89. D(C 10,C 11,C 5,C 4) 179.99 0.000003 -0.01 179.98 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.904 %) +Internal coordinates : 0.000 s ( 0.861 %) +B/P matrices and projection : 0.001 s (36.661 %) +Hessian update/contruction : 0.000 s (12.134 %) +Making the step : 0.001 s (29.776 %) +Converting the step to Cartesian: 0.000 s ( 2.539 %) +Storing new data : 0.000 s ( 1.334 %) +Checking convergence : 0.000 s ( 1.248 %) +Final printing : 0.000 s (14.544 %) +Total time : 0.002 s + +Time for energy+gradient : 5.945 s +Time for complete geometry iter : 6.520 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.029057 -0.729474 -0.617421 + C -3.718372 0.366023 0.138890 + O -4.582329 1.091283 0.610836 + C -2.271701 0.571063 0.317875 + C -1.316810 -0.244119 -0.206066 + C 0.129383 -0.114798 -0.075165 + C 0.967371 -1.071563 -0.696256 + C 2.359638 -0.996549 -0.603078 + C 2.960102 0.051571 0.123401 + O 4.303664 0.183787 0.253818 + C 2.142126 1.018216 0.751521 + C 0.756570 0.931505 0.650862 + H -5.009138 -0.737471 -0.647214 + H -2.026749 1.455357 0.924818 + H -1.667200 -1.105257 -0.799976 + H 0.507851 -1.894279 -1.266142 + H 2.990895 -1.754382 -1.095944 + H 4.738661 -0.545372 -0.226946 + H 2.625433 1.829733 1.314334 + H 0.139664 1.694726 1.147849 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.613815 -1.378507 -1.166756 + 1 C 6.0000 0 12.011 -7.026704 0.691683 0.262464 + 2 O 8.0000 0 15.999 -8.659347 2.062226 1.154313 + 3 C 6.0000 0 12.011 -4.292892 1.079152 0.600696 + 4 C 6.0000 0 12.011 -2.488411 -0.461317 -0.389408 + 5 C 6.0000 0 12.011 0.244499 -0.216938 -0.142040 + 6 C 6.0000 0 12.011 1.828066 -2.024960 -1.315733 + 7 C 6.0000 0 12.011 4.459070 -1.883205 -1.139652 + 8 C 6.0000 0 12.011 5.593782 0.097456 0.233195 + 9 O 8.0000 0 15.999 8.132747 0.347308 0.479647 + 10 C 6.0000 0 12.011 4.048031 1.924149 1.420169 + 11 C 6.0000 0 12.011 1.429709 1.760290 1.229950 + 12 H 1.0000 0 1.008 -9.465899 -1.393619 -1.223057 + 13 H 1.0000 0 1.008 -3.830000 2.750227 1.747653 + 14 H 1.0000 0 1.008 -3.150552 -2.088634 -1.511735 + 15 H 1.0000 0 1.008 0.959699 -3.579669 -2.392662 + 16 H 1.0000 0 1.008 5.651972 -3.315302 -2.071033 + 17 H 1.0000 0 1.008 8.954772 -1.030603 -0.428866 + 18 H 1.0000 0 1.008 4.961349 3.457694 2.483731 + 19 H 1.0000 0 1.008 0.263926 3.202568 2.169120 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366984209182 0.00000000 0.00000000 + O 2 1 0 1.222766514073 121.89003785 0.00000000 + C 2 1 3 1.472051112628 113.71930684 179.99663791 + C 4 2 1 1.360459288863 124.02120296 359.71163080 + C 5 4 2 1.457852786997 127.48420404 180.12633235 + C 6 5 4 1.415406444895 119.20591168 179.91153336 + C 7 6 5 1.397396698453 121.62302172 180.02337843 + C 8 7 6 1.409568889325 119.91463825 0.00000000 + O 9 8 7 1.356336873108 122.95768167 179.99679369 + C 9 8 7 1.413513893822 119.40700734 0.00000000 + C 11 9 8 1.391911288206 120.08626449 0.00000000 + H 1 2 3 0.980565758884 104.50780209 359.89941766 + H 4 2 1 1.100163238455 113.44374355 179.84066572 + H 5 4 2 1.103205321434 116.87985747 0.11585867 + H 7 6 5 1.101268634930 119.01393403 0.00000000 + H 8 7 6 1.102593572572 120.24612404 179.99605424 + H 10 9 8 0.975719919557 108.74745110 0.07422302 + H 11 9 8 1.099501704004 118.54395017 180.01141138 + H 12 11 9 1.100033902260 118.83908233 179.99150774 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.583225784748 0.00000000 0.00000000 + O 2 1 0 2.310693837327 121.89003785 0.00000000 + C 2 1 3 2.781773458001 113.71930684 179.99663791 + C 4 2 1 2.570895472300 124.02120296 359.71163080 + C 5 4 2 2.754942510997 127.48420404 180.12633235 + C 6 5 4 2.674730549039 119.20591168 179.91153336 + C 7 6 5 2.640697060522 121.62302172 180.02337843 + C 8 7 6 2.663699167719 119.91463825 0.00000000 + O 9 8 7 2.563105235514 122.95768167 179.99679369 + C 9 8 7 2.671154145817 119.40700734 0.00000000 + C 11 9 8 2.630331137422 120.08626449 0.00000000 + H 1 2 3 1.853000740591 104.50780209 359.89941766 + H 4 2 1 2.079007223287 113.44374355 179.84066572 + H 5 4 2 2.084755926994 116.87985747 0.11585867 + H 7 6 5 2.081096119895 119.01393403 0.00000000 + H 8 7 6 2.083599889183 120.24612404 179.99605424 + H 10 9 8 1.843843431375 108.74745110 0.07422302 + H 11 9 8 2.077757104347 118.54395017 180.01141138 + H 12 11 9 2.078762813300 118.83908233 179.99150774 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3817 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9840 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1391 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.319684245345 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.821e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98118 +Total number of batches ... 1543 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------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 -572.3709532210453972 0.00e+00 1.80e-04 1.47e-03 1.57e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -572.3709706680318732 -1.74e-05 6.34e-05 5.71e-04 1.49e-04 0.2 + 3 -572.3709718768178618 -1.21e-06 3.79e-05 4.45e-04 7.64e-05 0.1 + 4 -572.3709713464528477 5.30e-07 3.00e-05 3.68e-04 1.80e-04 0.1 + 5 -572.3709719751183229 -6.29e-07 1.11e-05 1.10e-04 1.93e-05 0.1 + 6 -572.3709719469208039 2.82e-08 7.64e-06 6.42e-05 4.11e-05 0.1 + 7 -572.3709719848344548 -3.79e-08 3.70e-06 3.10e-05 6.38e-06 0.1 + 8 -572.3709719762572377 8.58e-09 2.56e-06 2.20e-05 1.69e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37097198560252 Eh -15575.00597 eV + +Components: +Nuclear Repulsion : 613.31968424534546 Eh 16689.27707 eV +Electronic Energy : -1185.69065623094821 Eh -32264.28304 eV +One Electron Energy: -1995.28216469903714 Eh -54294.38797 eV +Two Electron Energy: 809.59150846808905 Eh 22030.10493 eV + +Virial components: +Potential Energy : -1139.43786452595145 Eh -31005.68059 eV +Kinetic Energy : 567.06689254034893 Eh 15430.67463 eV +Virial Ratio : 2.00935353397461 + +DFT components: +N(Alpha) : 43.000008363748 electrons +N(Beta) : 43.000008363748 electrons +N(Total) : 86.000016727496 electrons +E(X) : -73.860479321001 Eh +E(C) : -2.893109602647 Eh +E(XC) : -76.753588923647 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.5772e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2028e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5608e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1251e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6890e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6004e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021068731 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.392040716182 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : -0.000221092 -0.000131109 -0.000095976 + 2 C : -0.000280872 0.000026129 0.000009630 + 3 O : -0.000223881 0.000119456 0.000075241 + 4 C : -0.000290625 0.000102156 0.000060331 + 5 C : -0.000180779 -0.000085384 -0.000063687 + 6 C : -0.000012085 -0.000046688 -0.000032236 + 7 C : 0.000034228 -0.000287092 -0.000193107 + 8 C : 0.000232079 -0.000213867 -0.000137463 + 9 C : 0.000288219 0.000015578 0.000019290 + 10 O : 0.000389762 0.000014136 0.000021417 + 11 C : 0.000210427 0.000237153 0.000166552 + 12 C : 0.000044845 0.000240861 0.000163853 + 13 H : -0.000054806 -0.000008118 -0.000007043 + 14 H : -0.000077679 0.000069798 0.000044998 + 15 H : -0.000063671 -0.000058429 -0.000041607 + 16 H : 0.000000422 -0.000115495 -0.000078049 + 17 H : 0.000064335 -0.000088394 -0.000057756 + 18 H : 0.000077341 0.000005281 0.000005924 + 19 H : 0.000055551 0.000090880 0.000063082 + 20 H : 0.000008281 0.000113149 0.000076608 + +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 ... 0.0010778589 +RMS gradient ... 0.0001391510 +MAX gradient ... 0.0003897622 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000010058 0.000022315 -0.000051736 + 2 C : 0.000021964 -0.000023159 0.000074287 + 3 O : -0.000000768 0.000003360 -0.000012784 + 4 C : -0.000056956 0.000017690 -0.000045533 + 5 C : -0.000009153 -0.000026501 0.000017570 + 6 C : 0.000018091 0.000016815 0.000028094 + 7 C : 0.000046280 -0.000031857 -0.000022132 + 8 C : -0.000031050 -0.000018977 -0.000013091 + 9 C : 0.000021880 0.000025767 0.000010458 + 10 O : -0.000012761 -0.000010898 0.000014343 + 11 C : 0.000039977 0.000003379 0.000000670 + 12 C : -0.000014187 -0.000013457 -0.000009414 + 13 H : 0.000012273 0.000003726 0.000033421 + 14 H : -0.000004447 0.000011587 -0.000003438 + 15 H : 0.000004964 -0.000002359 -0.000018360 + 16 H : -0.000027279 0.000003881 -0.000000108 + 17 H : 0.000014468 -0.000001517 0.000001141 + 18 H : -0.000014844 0.000010726 -0.000010314 + 19 H : -0.000003316 0.000001074 -0.000002845 + 20 H : -0.000015194 0.000008404 0.000009771 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000318822 0.0000790198 -0.0000266827 + +Norm of the Cartesian gradient ... 0.0001752740 +RMS gradient ... 0.0000226278 +MAX gradient ... 0.0000742873 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.999 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.047 sec ( 4.7%) +RI-J Coulomb gradient .... 0.233 sec ( 23.4%) +XC gradient .... 0.674 sec ( 67.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.2 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 .... 20 +Number of internal coordinates .... 89 +Current Energy .... -572.392040716 Eh +Current gradient norm .... 0.000175274 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 .... 0.999992762 +Lowest eigenvalues of augmented Hessian: + -0.000000216 0.007797899 0.014925221 0.016252008 0.024169962 +Length of the computed step .... 0.003804657 +The final length of the internal step .... 0.003804657 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004032928 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0006715554 RMS(Int)= 0.0004032608 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000108 +Previously predicted energy change .... -0.000000758 +Actually observed energy change .... -0.000000879 +Ratio of predicted to observed change .... 1.160244281 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000008791 0.0000050000 YES + RMS gradient 0.0000140472 0.0001000000 YES + MAX gradient 0.0000483908 0.0003000000 YES + RMS step 0.0004032928 0.0020000000 YES + MAX step 0.0021551323 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.01 + Max(Dihed) 0.12 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,O 0) 1.3670 -0.000014 -0.0000 1.3670 + 2. B(O 2,C 1) 1.2228 -0.000003 0.0000 1.2228 + 3. B(C 3,C 1) 1.4721 -0.000048 0.0001 1.4721 + 4. B(C 4,C 3) 1.3605 0.000029 0.0000 1.3605 + 5. B(C 5,C 4) 1.4579 0.000022 -0.0000 1.4578 + 6. B(C 6,C 5) 1.4154 0.000028 -0.0000 1.4154 + 7. B(C 7,C 6) 1.3974 -0.000006 0.0000 1.3974 + 8. B(C 8,C 7) 1.4096 0.000033 -0.0000 1.4096 + 9. B(O 9,C 8) 1.3563 -0.000027 -0.0000 1.3563 + 10. B(C 10,C 8) 1.4135 -0.000008 0.0000 1.4135 + 11. B(C 11,C 10) 1.3919 0.000021 -0.0000 1.3919 + 12. B(C 11,C 5) 1.4196 -0.000005 0.0000 1.4196 + 13. B(H 12,O 0) 0.9806 -0.000013 0.0000 0.9806 + 14. B(H 13,C 3) 1.1002 0.000006 -0.0000 1.1002 + 15. B(H 14,C 4) 1.1032 0.000010 -0.0000 1.1032 + 16. B(H 15,C 6) 1.1013 0.000008 -0.0000 1.1013 + 17. B(H 16,C 7) 1.1026 0.000009 -0.0000 1.1026 + 18. B(H 17,O 9) 0.9757 -0.000010 -0.0000 0.9757 + 19. B(H 18,C 10) 1.0995 -0.000002 0.0000 1.0995 + 20. B(H 19,C 11) 1.1000 0.000019 -0.0000 1.1000 + 21. A(C 1,O 0,H 12) 104.51 -0.000038 0.01 104.52 + 22. A(O 2,C 1,C 3) 124.39 0.000011 -0.00 124.39 + 23. A(O 0,C 1,O 2) 121.89 0.000000 0.00 121.89 + 24. A(O 0,C 1,C 3) 113.72 -0.000011 0.00 113.72 + 25. A(C 4,C 3,H 13) 122.53 -0.000000 0.00 122.54 + 26. A(C 1,C 3,H 13) 113.44 -0.000014 0.01 113.45 + 27. A(C 1,C 3,C 4) 124.02 0.000014 -0.01 124.01 + 28. A(C 5,C 4,H 14) 115.64 -0.000005 0.00 115.64 + 29. A(C 3,C 4,H 14) 116.88 0.000013 -0.00 116.88 + 30. A(C 3,C 4,C 5) 127.48 -0.000007 0.00 127.48 + 31. A(C 6,C 5,C 11) 117.46 0.000015 -0.00 117.45 + 32. A(C 4,C 5,C 11) 123.34 -0.000009 0.00 123.34 + 33. A(C 4,C 5,C 6) 119.21 -0.000006 0.00 119.21 + 34. A(C 5,C 6,C 7) 121.62 -0.000013 0.00 121.63 + 35. A(C 7,C 6,H 15) 119.36 0.000033 -0.01 119.35 + 36. A(C 5,C 6,H 15) 119.01 -0.000021 0.01 119.02 + 37. A(C 8,C 7,H 16) 119.84 -0.000011 0.00 119.84 + 38. A(C 6,C 7,H 16) 120.25 0.000015 -0.00 120.24 + 39. A(C 6,C 7,C 8) 119.91 -0.000004 0.00 119.92 + 40. A(O 9,C 8,C 10) 117.64 -0.000005 -0.00 117.63 + 41. A(C 7,C 8,C 10) 119.41 0.000013 -0.00 119.40 + 42. A(C 7,C 8,O 9) 122.96 -0.000008 0.00 122.96 + 43. A(C 8,O 9,H 17) 108.75 -0.000022 0.01 108.76 + 44. A(C 8,C 10,C 11) 120.09 -0.000009 0.00 120.09 + 45. A(C 11,C 10,H 18) 121.37 0.000001 0.00 121.37 + 46. A(C 8,C 10,H 18) 118.54 0.000008 -0.00 118.54 + 47. A(C 5,C 11,C 10) 121.51 -0.000002 0.00 121.51 + 48. A(C 10,C 11,H 19) 118.84 0.000007 -0.00 118.84 + 49. A(C 5,C 11,H 19) 119.65 -0.000005 0.00 119.65 + 50. D(C 3,C 1,O 0,H 12) 179.90 -0.000012 0.04 179.94 + 51. D(O 2,C 1,O 0,H 12) -0.10 -0.000033 0.05 -0.05 + 52. D(H 13,C 3,C 1,O 2) -0.16 0.000005 0.06 -0.10 + 53. D(C 4,C 3,C 1,O 0) -0.29 -0.000032 0.12 -0.16 + 54. D(C 4,C 3,C 1,O 2) 179.71 -0.000011 0.11 179.82 + 55. D(H 13,C 3,C 1,O 0) 179.84 -0.000016 0.07 179.91 + 56. D(C 5,C 4,C 3,C 1) -179.87 0.000021 -0.05 -179.93 + 57. D(H 14,C 4,C 3,H 13) 179.98 0.000004 0.00 179.98 + 58. D(H 14,C 4,C 3,C 1) 0.12 0.000022 -0.06 0.06 + 59. D(C 5,C 4,C 3,H 13) -0.01 0.000004 0.01 -0.01 + 60. D(C 11,C 5,C 4,H 14) 179.94 0.000000 0.00 179.94 + 61. D(C 6,C 5,C 4,H 14) -0.08 0.000001 0.00 -0.08 + 62. D(C 6,C 5,C 4,C 3) 179.91 0.000002 -0.00 179.91 + 63. D(C 11,C 5,C 4,C 3) -0.08 0.000001 -0.00 -0.08 + 64. D(C 7,C 6,C 5,C 4) -179.98 -0.000000 0.00 -179.97 + 65. D(H 15,C 6,C 5,C 11) -180.00 -0.000000 0.00 -180.00 + 66. D(H 15,C 6,C 5,C 4) 0.01 -0.000001 0.00 0.02 + 67. D(C 7,C 6,C 5,C 11) 0.01 0.000000 0.00 0.01 + 68. D(H 16,C 7,C 6,H 15) 0.01 -0.000001 -0.00 0.01 + 69. D(H 16,C 7,C 6,C 5) 180.00 -0.000002 0.00 180.00 + 70. D(C 8,C 7,C 6,H 15) 180.00 -0.000000 -0.00 180.00 + 71. D(C 8,C 7,C 6,C 5) -0.01 -0.000001 0.00 -0.01 + 72. D(C 10,C 8,C 7,H 16) 179.99 0.000001 -0.00 179.99 + 73. D(C 10,C 8,C 7,C 6) -0.00 0.000000 -0.00 -0.00 + 74. D(O 9,C 8,C 7,H 16) -0.01 0.000000 -0.00 -0.01 + 75. D(O 9,C 8,C 7,C 6) 180.00 -0.000001 -0.00 179.99 + 76. D(H 17,O 9,C 8,C 10) -179.93 0.000011 0.01 -179.92 + 77. D(H 17,O 9,C 8,C 7) 0.07 0.000012 0.01 0.08 + 78. D(H 18,C 10,C 8,C 7) -179.99 0.000001 0.00 -179.98 + 79. D(C 11,C 10,C 8,O 9) -179.99 0.000002 0.00 -179.99 + 80. D(C 11,C 10,C 8,C 7) 0.01 0.000001 0.00 0.01 + 81. D(H 18,C 10,C 8,O 9) 0.01 0.000002 0.00 0.02 + 82. D(H 19,C 11,C 10,H 18) -0.01 -0.000002 0.00 -0.01 + 83. D(C 5,C 11,C 10,H 18) 179.99 -0.000001 -0.00 179.99 + 84. D(C 5,C 11,C 10,C 8) -0.01 -0.000001 0.00 -0.01 + 85. D(H 19,C 11,C 5,C 6) 180.00 0.000001 -0.01 179.99 + 86. D(H 19,C 11,C 5,C 4) -0.01 0.000001 -0.01 -0.02 + 87. D(H 19,C 11,C 10,C 8) 179.99 -0.000001 0.00 180.00 + 88. D(C 10,C 11,C 5,C 6) -0.00 0.000001 -0.00 -0.01 + 89. D(C 10,C 11,C 5,C 4) 179.98 0.000001 -0.00 179.98 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.076 %) +Internal coordinates : 0.000 s ( 0.861 %) +B/P matrices and projection : 0.001 s (35.542 %) +Hessian update/contruction : 0.000 s (12.478 %) +Making the step : 0.001 s (29.948 %) +Converting the step to Cartesian: 0.000 s ( 2.840 %) +Storing new data : 0.000 s ( 1.377 %) +Checking convergence : 0.000 s ( 1.377 %) +Final printing : 0.000 s (14.458 %) +Total time : 0.002 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 10 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.029043 -0.730186 -0.616464 + C -3.718406 0.366143 0.138622 + O -4.582360 1.092368 0.609104 + C -2.271726 0.570798 0.318475 + C -1.316835 -0.244249 -0.205724 + C 0.129340 -0.114854 -0.075006 + C 0.967308 -1.071494 -0.696265 + C 2.359603 -0.996461 -0.603228 + C 2.960124 0.051564 0.123306 + O 4.303683 0.183832 0.253670 + C 2.142143 1.018152 0.751586 + C 0.756603 0.931424 0.651039 + H -5.009091 -0.737467 -0.647627 + H -2.026800 1.455084 0.925423 + H -1.667274 -1.105349 -0.799644 + H 0.507896 -1.894202 -1.266241 + H 2.990745 -1.754257 -1.096281 + H 4.738834 -0.545140 -0.227237 + H 2.625491 1.829652 1.314393 + H 0.139767 1.694641 1.148098 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.613788 -1.379851 -1.164948 + 1 C 6.0000 0 12.011 -7.026770 0.691910 0.261957 + 2 O 8.0000 0 15.999 -8.659406 2.064277 1.151040 + 3 C 6.0000 0 12.011 -4.292941 1.078652 0.601830 + 4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762 + 5 C 6.0000 0 12.011 0.244417 -0.217042 -0.141741 + 6 C 6.0000 0 12.011 1.827948 -2.024830 -1.315751 + 7 C 6.0000 0 12.011 4.459004 -1.883039 -1.139935 + 8 C 6.0000 0 12.011 5.593824 0.097442 0.233015 + 9 O 8.0000 0 15.999 8.132783 0.347392 0.479366 + 10 C 6.0000 0 12.011 4.048064 1.924029 1.420293 + 11 C 6.0000 0 12.011 1.429772 1.760137 1.230286 + 12 H 1.0000 0 1.008 -9.465810 -1.393612 -1.223838 + 13 H 1.0000 0 1.008 -3.830098 2.749711 1.748796 + 14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108 + 15 H 1.0000 0 1.008 0.959784 -3.579524 -2.392849 + 16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671 + 17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429415 + 18 H 1.0000 0 1.008 4.961458 3.457540 2.483842 + 19 H 1.0000 0 1.008 0.264122 3.202407 2.169591 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366962186973 0.00000000 0.00000000 + O 2 1 0 1.222772770004 121.89127223 0.00000000 + C 2 1 3 1.472111948536 113.72233200 179.98784628 + C 4 2 1 1.360479128908 124.01379991 359.83456701 + C 5 4 2 1.457824809242 127.48445688 180.07400745 + C 6 5 4 1.415385192209 119.20678193 179.90741973 + C 7 6 5 1.397415951226 121.62507868 180.02639399 + C 8 7 6 1.409550643169 119.91503784 0.00000000 + O 9 8 7 1.356333315570 122.96131086 179.99470209 + C 9 8 7 1.413549462242 119.40495610 0.00000000 + C 11 9 8 1.391888716076 120.08720166 0.00000000 + H 1 2 3 0.980569856649 104.51515849 359.94999077 + H 4 2 1 1.100153232121 113.44876915 179.90910926 + H 5 4 2 1.103195788494 116.87821467 0.05924343 + H 7 6 5 1.101263555973 119.02047367 0.00000000 + H 8 7 6 1.102585817771 120.24150490 179.99677080 + H 10 9 8 0.975718835307 108.75662301 0.08050445 + H 11 9 8 1.099502930016 118.54262353 180.01561345 + H 12 11 9 1.100024319501 118.83682215 179.99555116 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.583184168806 0.00000000 0.00000000 + O 2 1 0 2.310705659324 121.89127223 0.00000000 + C 2 1 3 2.781888421206 113.72233200 179.98784628 + C 4 2 1 2.570932964551 124.01379991 359.83456701 + C 5 4 2 2.754889640704 127.48445688 180.07400745 + C 6 5 4 2.674690387282 119.20678193 179.90741973 + C 7 6 5 2.640733442990 121.62507868 180.02639399 + C 8 7 6 2.663664687482 119.91503784 0.00000000 + O 9 8 7 2.563098512740 122.96131086 179.99470209 + C 9 8 7 2.671221360389 119.40495610 0.00000000 + C 11 9 8 2.630288482279 120.08720166 0.00000000 + H 1 2 3 1.853008484244 104.51515849 359.94999077 + H 4 2 1 2.078988314058 113.44876915 179.90910926 + H 5 4 2 2.084737912349 116.87821467 0.05924343 + H 7 6 5 2.081086522056 119.02047367 0.00000000 + H 8 7 6 2.083585234732 120.24150490 179.99677080 + H 10 9 8 1.843841382439 108.75662301 0.08050445 + H 11 9 8 2.077759421174 118.54262353 180.01561345 + H 12 11 9 2.078744704510 118.83682215 179.99555116 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 20 +Number of basis functions ... 208 +Number of shells ... 96 +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 ... 676 + # of shells in Aux-J ... 220 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 3817 +Total number of primitive shell pairs ... 17200 +Primitive shell pairs kept ... 9840 + la=0 lb=0: 1142 shell pairs + la=1 lb=0: 1391 shell pairs + la=1 lb=1: 444 shell pairs + la=2 lb=0: 484 shell pairs + la=2 lb=1: 300 shell pairs + la=2 lb=2: 56 shell pairs + +Checking whether 4 symmetric matrices of dimension 208 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.61 + MB left = 4087.39 + MB needed = 0.66 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317739072967 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.821e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98119 +Total number of batches ... 1543 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4906 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 26.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 676 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 208 + Nuclear Repulsion ENuc .... 613.3177390730 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 11.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -572.3709696636180979 0.00e+00 7.01e-05 6.25e-04 6.09e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -572.3709720480342185 -2.38e-06 2.37e-05 2.06e-04 5.87e-05 0.2 + 3 -572.3709722257117392 -1.78e-07 1.03e-05 9.37e-05 1.95e-05 0.1 + 4 -572.3709721761726996 4.95e-08 8.13e-06 8.85e-05 5.76e-05 0.1 + 5 -572.3709722367907489 -6.06e-08 3.20e-06 3.90e-05 6.74e-06 0.1 + 6 -572.3709722363007586 4.90e-10 2.14e-06 2.58e-05 1.07e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -572.37097223703017 Eh -15575.00597 eV + +Components: +Nuclear Repulsion : 613.31773907296724 Eh 16689.22414 eV +Electronic Energy : -1185.68871130999742 Eh -32264.23012 eV +One Electron Energy: -1995.27859270931754 Eh -54294.29078 eV +Two Electron Energy: 809.58988139932023 Eh 22030.06066 eV + +Virial components: +Potential Energy : -1139.43775948432585 Eh -31005.67773 eV +Kinetic Energy : 567.06678724729568 Eh 15430.67176 eV +Virial Ratio : 2.00935372183492 + +DFT components: +N(Alpha) : 43.000008352466 electrons +N(Beta) : 43.000008352466 electrons +N(Total) : 86.000016704932 electrons +E(X) : -73.860466980117 Eh +E(C) : -2.893107338837 Eh +E(XC) : -76.753574318955 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.8999e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5812e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1384e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.1238e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0659e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0323e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.809648 -511.8365 + 1 2.0000 -18.790997 -511.3290 + 2 2.0000 -18.731361 -509.7062 + 3 2.0000 -10.004767 -272.2436 + 4 2.0000 -9.976349 -271.4703 + 5 2.0000 -9.919923 -269.9348 + 6 2.0000 -9.919840 -269.9326 + 7 2.0000 -9.917548 -269.8702 + 8 2.0000 -9.917187 -269.8604 + 9 2.0000 -9.916928 -269.8533 + 10 2.0000 -9.912275 -269.7267 + 11 2.0000 -9.904928 -269.5268 + 12 2.0000 -0.986000 -26.8304 + 13 2.0000 -0.982580 -26.7374 + 14 2.0000 -0.896228 -24.3876 + 15 2.0000 -0.784706 -21.3529 + 16 2.0000 -0.723174 -19.6786 + 17 2.0000 -0.684974 -18.6391 + 18 2.0000 -0.668734 -18.1972 + 19 2.0000 -0.597583 -16.2611 + 20 2.0000 -0.569877 -15.5072 + 21 2.0000 -0.539266 -14.6742 + 22 2.0000 -0.518857 -14.1188 + 23 2.0000 -0.503447 -13.6995 + 24 2.0000 -0.453887 -12.3509 + 25 2.0000 -0.441038 -12.0012 + 26 2.0000 -0.415140 -11.2965 + 27 2.0000 -0.399865 -10.8809 + 28 2.0000 -0.397491 -10.8163 + 29 2.0000 -0.386789 -10.5251 + 30 2.0000 -0.385932 -10.5017 + 31 2.0000 -0.380751 -10.3608 + 32 2.0000 -0.365109 -9.9351 + 33 2.0000 -0.342799 -9.3280 + 34 2.0000 -0.329930 -8.9778 + 35 2.0000 -0.327993 -8.9251 + 36 2.0000 -0.326062 -8.8726 + 37 2.0000 -0.304072 -8.2742 + 38 2.0000 -0.265332 -7.2201 + 39 2.0000 -0.258671 -7.0388 + 40 2.0000 -0.244501 -6.6532 + 41 2.0000 -0.216970 -5.9040 + 42 2.0000 -0.199750 -5.4355 + 43 0.0000 -0.092555 -2.5186 + 44 0.0000 -0.053502 -1.4559 + 45 0.0000 -0.012322 -0.3353 + 46 0.0000 0.008703 0.2368 + 47 0.0000 0.034932 0.9505 + 48 0.0000 0.042271 1.1503 + 49 0.0000 0.051031 1.3886 + 50 0.0000 0.052247 1.4217 + 51 0.0000 0.089977 2.4484 + 52 0.0000 0.092188 2.5086 + 53 0.0000 0.110451 3.0055 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.166777 + 1 C : 0.115903 + 2 O : -0.201088 + 3 C : -0.080190 + 4 C : 0.034015 + 5 C : 0.077379 + 6 C : -0.032847 + 7 C : -0.041373 + 8 C : 0.122890 + 9 O : -0.147187 + 10 C : -0.012631 + 11 C : -0.011689 + 12 H : 0.170106 + 13 H : 0.016262 + 14 H : 0.009357 + 15 H : -0.005854 + 16 H : -0.020240 + 17 H : 0.179277 + 18 H : -0.001996 + 19 H : -0.003316 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.693615 s : 3.693615 + pz : 1.652767 p : 4.460498 + px : 1.278867 + py : 1.528863 + dz2 : 0.002386 d : 0.012664 + dxz : 0.000766 + dyz : 0.003291 + dx2y2 : 0.004835 + dxy : 0.001386 + + 1 C s : 3.029532 s : 3.029532 + pz : 0.869130 p : 2.728197 + px : 0.994587 + py : 0.864480 + dz2 : 0.018670 d : 0.126368 + dxz : 0.018740 + dyz : 0.023681 + dx2y2 : 0.040228 + dxy : 0.025049 + + 2 O s : 3.733365 s : 3.733365 + pz : 1.441716 p : 4.450666 + px : 1.528753 + py : 1.480196 + dz2 : 0.002531 d : 0.017058 + dxz : 0.003584 + dyz : 0.002518 + dx2y2 : 0.003497 + dxy : 0.004927 + + 3 C s : 3.245615 s : 3.245615 + pz : 0.990798 p : 2.807421 + px : 0.886523 + py : 0.930100 + dz2 : 0.003315 d : 0.027154 + dxz : 0.004632 + dyz : 0.003916 + dx2y2 : 0.009462 + dxy : 0.005830 + + 4 C s : 3.227177 s : 3.227177 + pz : 0.911900 p : 2.706897 + px : 0.900364 + py : 0.894634 + dz2 : 0.003198 d : 0.031911 + dxz : 0.007694 + dyz : 0.003587 + dx2y2 : 0.009005 + dxy : 0.008428 + + 5 C s : 3.027588 s : 3.027588 + pz : 0.992466 p : 2.856264 + px : 0.899048 + py : 0.964750 + dz2 : 0.005381 d : 0.038769 + dxz : 0.007822 + dyz : 0.005122 + dx2y2 : 0.010111 + dxy : 0.010332 + + 6 C s : 3.246538 s : 3.246538 + pz : 0.936378 p : 2.754565 + px : 0.916073 + py : 0.902113 + dz2 : 0.003157 d : 0.031744 + dxz : 0.007771 + dyz : 0.003633 + dx2y2 : 0.008053 + dxy : 0.009130 + + 7 C s : 3.205435 s : 3.205435 + pz : 0.999895 p : 2.806501 + px : 0.895942 + py : 0.910663 + dz2 : 0.003439 d : 0.029437 + dxz : 0.006752 + dyz : 0.003571 + dx2y2 : 0.006407 + dxy : 0.009269 + + 8 C s : 2.982437 s : 2.982437 + pz : 0.989378 p : 2.821590 + px : 0.816015 + py : 1.016197 + dz2 : 0.009100 d : 0.073084 + dxz : 0.018169 + dyz : 0.005470 + dx2y2 : 0.020894 + dxy : 0.019451 + + 9 O s : 3.680918 s : 3.680918 + pz : 1.671691 p : 4.452567 + px : 1.254277 + py : 1.526600 + dz2 : 0.001515 d : 0.013701 + dxz : 0.002785 + dyz : 0.002414 + dx2y2 : 0.003770 + dxy : 0.003218 + + 10 C s : 3.241780 s : 3.241780 + pz : 0.965789 p : 2.741636 + px : 0.878521 + py : 0.897326 + dz2 : 0.003034 d : 0.029215 + dxz : 0.007154 + dyz : 0.003222 + dx2y2 : 0.006332 + dxy : 0.009473 + + 11 C s : 3.232003 s : 3.232003 + pz : 0.943797 p : 2.748082 + px : 0.886296 + py : 0.917989 + dz2 : 0.003622 d : 0.031604 + dxz : 0.007372 + dyz : 0.003675 + dx2y2 : 0.007473 + dxy : 0.009462 + + 12 H s : 0.763996 s : 0.763996 + pz : 0.015375 p : 0.065899 + px : 0.036303 + py : 0.014220 + + 13 H s : 0.961070 s : 0.961070 + pz : 0.007707 p : 0.022668 + px : 0.004077 + py : 0.010885 + + 14 H s : 0.967827 s : 0.967827 + pz : 0.007155 p : 0.022815 + px : 0.005347 + py : 0.010313 + + 15 H s : 0.983316 s : 0.983316 + pz : 0.007276 p : 0.022539 + px : 0.005410 + py : 0.009852 + + 16 H s : 0.997550 s : 0.997550 + pz : 0.007015 p : 0.022691 + px : 0.006501 + py : 0.009174 + + 17 H s : 0.752318 s : 0.752318 + pz : 0.021935 p : 0.068405 + px : 0.019044 + py : 0.027427 + + 18 H s : 0.979395 s : 0.979395 + pz : 0.007296 p : 0.022601 + px : 0.005555 + py : 0.009750 + + 19 H s : 0.980688 s : 0.980688 + pz : 0.006528 p : 0.022628 + px : 0.007088 + py : 0.009012 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.044812 + 1 C : 0.043797 + 2 O : -0.175157 + 3 C : -0.080791 + 4 C : 0.014742 + 5 C : -0.055335 + 6 C : -0.003738 + 7 C : -0.083401 + 8 C : 0.042949 + 9 O : -0.019300 + 10 C : -0.048641 + 11 C : 0.002319 + 12 H : 0.090911 + 13 H : 0.037256 + 14 H : 0.037505 + 15 H : 0.035214 + 16 H : 0.030747 + 17 H : 0.099084 + 18 H : 0.040242 + 19 H : 0.036411 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.449197 s : 3.449197 + pz : 1.646694 p : 4.570050 + px : 1.365303 + py : 1.558053 + dz2 : 0.004203 d : 0.025565 + dxz : 0.001193 + dyz : 0.006838 + dx2y2 : 0.010879 + dxy : 0.002453 + + 1 C s : 2.851132 s : 2.851132 + pz : 0.878012 p : 2.824732 + px : 1.040703 + py : 0.906017 + dz2 : 0.038222 d : 0.280339 + dxz : 0.038349 + dyz : 0.054653 + dx2y2 : 0.093971 + dxy : 0.055144 + + 2 O s : 3.557484 s : 3.557484 + pz : 1.461633 p : 4.587715 + px : 1.595064 + py : 1.531018 + dz2 : 0.003847 d : 0.029958 + dxz : 0.006130 + dyz : 0.004647 + dx2y2 : 0.005316 + dxy : 0.010017 + + 3 C s : 2.888715 s : 2.888715 + pz : 1.032219 p : 3.112337 + px : 1.031024 + py : 1.049094 + dz2 : 0.008368 d : 0.079740 + dxz : 0.012911 + dyz : 0.010839 + dx2y2 : 0.028692 + dxy : 0.018931 + + 4 C s : 2.876925 s : 2.876925 + pz : 0.959661 p : 3.020757 + px : 1.041235 + py : 1.019862 + dz2 : 0.008122 d : 0.087576 + dxz : 0.018706 + dyz : 0.009791 + dx2y2 : 0.027150 + dxy : 0.023806 + + 5 C s : 2.849506 s : 2.849506 + pz : 1.020923 p : 3.100731 + px : 1.034424 + py : 1.045385 + dz2 : 0.012376 d : 0.105098 + dxz : 0.019564 + dyz : 0.014419 + dx2y2 : 0.029081 + dxy : 0.029657 + + 6 C s : 2.870789 s : 2.870789 + pz : 0.981189 p : 3.046435 + px : 1.052002 + py : 1.013244 + dz2 : 0.007607 d : 0.086514 + dxz : 0.019457 + dyz : 0.009359 + dx2y2 : 0.024213 + dxy : 0.025878 + + 7 C s : 2.870331 s : 2.870331 + pz : 1.038666 p : 3.129498 + px : 1.059679 + py : 1.031153 + dz2 : 0.008187 d : 0.083572 + dxz : 0.017626 + dyz : 0.009943 + dx2y2 : 0.021019 + dxy : 0.026798 + + 8 C s : 2.848981 s : 2.848981 + pz : 0.999289 p : 2.939837 + px : 0.884601 + py : 1.055947 + dz2 : 0.019126 d : 0.168233 + dxz : 0.039582 + dyz : 0.014244 + dx2y2 : 0.048746 + dxy : 0.046536 + + 9 O s : 3.425134 s : 3.425134 + pz : 1.675810 p : 4.567239 + px : 1.316040 + py : 1.575388 + dz2 : 0.002366 d : 0.026927 + dxz : 0.005213 + dyz : 0.004452 + dx2y2 : 0.008173 + dxy : 0.006723 + + 10 C s : 2.870669 s : 2.870669 + pz : 1.015624 p : 3.095641 + px : 1.055777 + py : 1.024239 + dz2 : 0.007233 d : 0.082331 + dxz : 0.018347 + dyz : 0.008859 + dx2y2 : 0.020672 + dxy : 0.027220 + + 11 C s : 2.867979 s : 2.867979 + pz : 0.978192 p : 3.043759 + px : 1.052096 + py : 1.013471 + dz2 : 0.008466 d : 0.085942 + dxz : 0.018553 + dyz : 0.009782 + dx2y2 : 0.022567 + dxy : 0.026575 + + 12 H s : 0.738001 s : 0.738001 + pz : 0.039726 p : 0.171088 + px : 0.095638 + py : 0.035724 + + 13 H s : 0.894052 s : 0.894052 + pz : 0.023570 p : 0.068692 + px : 0.012143 + py : 0.032978 + + 14 H s : 0.894541 s : 0.894541 + pz : 0.021357 p : 0.067955 + px : 0.015408 + py : 0.031189 + + 15 H s : 0.898032 s : 0.898032 + pz : 0.021321 p : 0.066754 + px : 0.016012 + py : 0.029421 + + 16 H s : 0.901616 s : 0.901616 + pz : 0.020683 p : 0.067637 + px : 0.019644 + py : 0.027311 + + 17 H s : 0.729468 s : 0.729468 + pz : 0.057660 p : 0.171448 + px : 0.040610 + py : 0.073178 + + 18 H s : 0.891591 s : 0.891591 + pz : 0.022030 p : 0.068167 + px : 0.016469 + py : 0.029667 + + 19 H s : 0.896298 s : 0.896298 + pz : 0.019124 p : 0.067291 + px : 0.021159 + py : 0.027008 + + + + ***************************** + * 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 O 8.1668 8.0000 -0.1668 2.2736 2.2736 -0.0000 + 1 C 5.8841 6.0000 0.1159 4.3771 4.3771 -0.0000 + 2 O 8.2011 8.0000 -0.2011 2.3003 2.3003 0.0000 + 3 C 6.0802 6.0000 -0.0802 3.7330 3.7330 -0.0000 + 4 C 5.9660 6.0000 0.0340 3.7863 3.7863 -0.0000 + 5 C 5.9226 6.0000 0.0774 3.8164 3.8164 -0.0000 + 6 C 6.0328 6.0000 -0.0328 3.8433 3.8433 -0.0000 + 7 C 6.0414 6.0000 -0.0414 3.7671 3.7671 -0.0000 + 8 C 5.8771 6.0000 0.1229 3.9997 3.9997 -0.0000 + 9 O 8.1472 8.0000 -0.1472 2.3113 2.3113 0.0000 + 10 C 6.0126 6.0000 -0.0126 3.8238 3.8238 -0.0000 + 11 C 6.0117 6.0000 -0.0117 3.8274 3.8274 -0.0000 + 12 H 0.8299 1.0000 0.1701 1.0461 1.0461 0.0000 + 13 H 0.9837 1.0000 0.0163 1.0100 1.0100 0.0000 + 14 H 0.9906 1.0000 0.0094 1.0152 1.0152 -0.0000 + 15 H 1.0059 1.0000 -0.0059 0.9873 0.9873 -0.0000 + 16 H 1.0202 1.0000 -0.0202 0.9896 0.9896 -0.0000 + 17 H 0.8207 1.0000 0.1793 1.0109 1.0109 0.0000 + 18 H 1.0020 1.0000 -0.0020 0.9940 0.9940 -0.0000 + 19 H 1.0033 1.0000 -0.0033 0.9895 0.9895 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.2244 B( 0-O , 12-H ) : 0.9432 B( 1-C , 2-O ) : 2.0522 +B( 1-C , 3-C ) : 1.0333 B( 3-C , 4-C ) : 1.6448 B( 3-C , 13-H ) : 0.9546 +B( 4-C , 5-C ) : 1.1108 B( 4-C , 14-H ) : 0.9532 B( 5-C , 6-C ) : 1.3186 +B( 5-C , 11-C ) : 1.3013 B( 6-C , 7-C ) : 1.3797 B( 6-C , 15-H ) : 0.9745 +B( 7-C , 8-C ) : 1.2974 B( 7-C , 16-H ) : 0.9678 B( 8-C , 9-O ) : 1.2284 +B( 8-C , 10-C ) : 1.3051 B( 9-O , 17-H ) : 0.9579 B( 10-C , 11-C ) : 1.4250 +B( 10-C , 18-H ) : 0.9772 B( 11-C , 19-H ) : 0.9704 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.575 sec +Sum of individual times .... 1.421 sec ( 90.2%) + +SCF preparation .... 0.463 sec ( 29.4%) +Fock matrix formation .... 0.825 sec ( 52.4%) + Startup .... 0.003 sec ( 0.4% of F) + Split-RI-J .... 0.345 sec ( 41.8% of F) + XC integration .... 0.569 sec ( 68.9% of F) + Basis function eval. .... 0.174 sec ( 30.7% of XC) + Density eval. .... 0.108 sec ( 19.0% of XC) + XC-Functional eval. .... 0.029 sec ( 5.0% of XC) + XC-Potential eval. .... 0.120 sec ( 21.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.013 sec ( 0.8%) +Total Energy calculation .... 0.006 sec ( 0.4%) +Population analysis .... 0.038 sec ( 2.4%) +Orbital Transformation .... 0.010 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.012 sec ( 0.8%) +SOSCF solution .... 0.055 sec ( 3.5%) +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021068643 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -572.392040879698 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 20 +Number of basis functions ... 208 +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 ... -0.489023 0.158952 0.093525 + +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 : -572.3709722370301733 Eh +Basis : AO + X Y Z +Electronic contribution: -2.592060626 0.693076474 0.394184288 +Nuclear contribution : 4.047423564 -1.618652946 -0.978991462 + ----------------------------------------- +Total Dipole Moment : 1.455362938 -0.925576472 -0.584807175 + ----------------------------------------- +Magnitude (a.u.) : 1.821200845 +Magnitude (Debye) : 4.629124665 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.118624 0.011638 0.010599 +Rotational constants in MHz : 3556.260903 348.908716 317.735555 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.486094 -1.052756 -0.000616 +x,y,z [Debye]: 3.777352 -2.675894 -0.001565 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 9.9 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 + + +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.7019 + +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. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +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 ... 64.553 sec (= 1.076 min) +Startup calculation ... 12.854 sec (= 0.214 min) 19.9 % +SCF iterations ... 35.848 sec (= 0.597 min) 55.5 % +Property calculations ... 0.657 sec (= 0.011 min) 1.0 % +SCF Gradient evaluation ... 15.151 sec (= 0.253 min) 23.5 % +Geometry relaxation ... 0.043 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 11 seconds 491 msec diff --git a/Vanilla/p-Coumaricacid/orca_sscc.out b/Vanilla/p-Coumaricacid/orca_sscc.out new file mode 100644 index 0000000..9b48a0f --- /dev/null +++ b/Vanilla/p-Coumaricacid/orca_sscc.out @@ -0,0 +1,2992 @@ + + ***************** + * 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 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Jul 16 12:08:03 2026 + * Host name: algochem-pc1 + * Process ID: 28797 + * Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid + *********************************** + + + +*************************************** +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> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -4.029043 -0.730186 -0.616464 + C -3.718406 0.366143 0.138622 + O -4.582360 1.092368 0.609104 + C -2.271726 0.570798 0.318475 + C -1.316835 -0.244249 -0.205724 + C 0.129340 -0.114854 -0.075006 + C 0.967308 -1.071494 -0.696265 + C 2.359603 -0.996461 -0.603228 + C 2.960124 0.051564 0.123306 + O 4.303683 0.183832 0.253670 + C 2.142143 1.018152 0.751586 + C 0.756603 0.931424 0.651039 + H -5.009091 -0.737467 -0.647627 + H -2.026800 1.455084 0.925423 + H -1.667274 -1.105349 -0.799644 + H 0.507896 -1.894202 -1.266241 + H 2.990745 -1.754257 -1.096281 + H 4.738834 -0.545140 -0.227237 + H 2.625491 1.829652 1.314393 + H 0.139767 1.694641 1.148098 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -7.613788 -1.379852 -1.164948 + 1 C 6.0000 0 12.011 -7.026769 0.691910 0.261958 + 2 O 8.0000 0 15.999 -8.659405 2.064276 1.151040 + 3 C 6.0000 0 12.011 -4.292940 1.078652 0.601831 + 4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762 + 5 C 6.0000 0 12.011 0.244417 -0.217043 -0.141741 + 6 C 6.0000 0 12.011 1.827947 -2.024830 -1.315750 + 7 C 6.0000 0 12.011 4.459003 -1.883038 -1.139936 + 8 C 6.0000 0 12.011 5.593824 0.097442 0.233015 + 9 O 8.0000 0 15.999 8.132782 0.347392 0.479367 + 10 C 6.0000 0 12.011 4.048064 1.924028 1.420292 + 11 C 6.0000 0 12.011 1.429772 1.760136 1.230285 + 12 H 1.0000 0 1.008 -9.465810 -1.393611 -1.223838 + 13 H 1.0000 0 1.008 -3.830097 2.749710 1.748796 + 14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108 + 15 H 1.0000 0 1.008 0.959784 -3.579523 -2.392849 + 16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671 + 17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429416 + 18 H 1.0000 0 1.008 4.961459 3.457541 2.483843 + 19 H 1.0000 0 1.008 0.264121 3.202407 2.169591 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.366962870529 0.00000000 0.00000000 + O 2 1 0 1.222772496037 121.89125012 0.00000000 + C 2 1 3 1.472112017828 113.72231210 179.98787994 + C 4 2 1 1.360478969220 124.01382398 359.83455661 + C 5 4 2 1.457824540942 127.48447407 180.07400522 + C 6 5 4 1.415384472045 119.20678408 179.90740281 + C 7 6 5 1.397415901399 121.62508215 180.02637128 + C 8 7 6 1.409550823923 119.91502557 0.00000000 + O 9 8 7 1.356333433489 122.96131365 179.99466014 + C 9 8 7 1.413549092358 119.40494291 0.00000000 + C 11 9 8 1.391888119352 120.08721029 0.00000000 + H 1 2 3 0.980570358431 104.51510521 359.94996128 + H 4 2 1 1.100152875730 113.44874666 179.90909575 + H 5 4 2 1.103196115440 116.87817919 0.05926792 + H 7 6 5 1.101263129131 119.02049433 0.00000000 + H 8 7 6 1.102586170142 120.24153764 179.99674340 + H 10 9 8 0.975719279421 108.75663909 0.08054266 + H 11 9 8 1.099504096560 118.54260640 180.01559766 + H 12 11 9 1.100024767660 118.83683076 179.99554880 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.583185460539 0.00000000 0.00000000 + O 2 1 0 2.310705141602 121.89125012 0.00000000 + C 2 1 3 2.781888552149 113.72231210 179.98787994 + C 4 2 1 2.570932662786 124.01382398 359.83455661 + C 5 4 2 2.754889133691 127.48447407 180.07400522 + C 6 5 4 2.674689026369 119.20678408 179.90740281 + C 7 6 5 2.640733348831 121.62508215 180.02637128 + C 8 7 6 2.663665029058 119.91502557 0.00000000 + O 9 8 7 2.563098735576 122.96131365 179.99466014 + C 9 8 7 2.671220661409 119.40494291 0.00000000 + C 11 9 8 2.630287354634 120.08721029 0.00000000 + H 1 2 3 1.853009432476 104.51510521 359.94996128 + H 4 2 1 2.078987640575 113.44874666 179.90909575 + H 5 4 2 2.084738530187 116.87817919 0.05926792 + H 7 6 5 2.081085715443 119.02049433 0.00000000 + H 8 7 6 2.083585900618 120.24153764 179.99674340 + H 10 9 8 1.843842221693 108.75663909 0.08054266 + H 11 9 8 2.077761625624 118.54260640 180.01559766 + H 12 11 9 2.078745551408 118.83683076 179.99554880 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type O : 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0O basis set group => 1 +Atom 1C basis set group => 2 +Atom 2O basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6C basis set group => 2 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10C basis set group => 2 +Atom 11C basis set group => 2 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 20 +Number of basis functions ... 1364 +Number of shells ... 420 +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 ... 7004 + # of shells in Aux-J ... 1572 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7004 + # of shells in Aux-JK ... 1572 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7004 + # of shells in Aux-C ... 1572 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 420 + => 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 ... 88410 +Shell pairs after pre-screening ... 53660 +Total number of primitive shell pairs ... 168826 +Primitive shell pairs kept ... 80026 + la=0 lb=0: 7395 shell pairs + la=1 lb=0: 12363 shell pairs + la=1 lb=1: 5266 shell pairs + la=2 lb=0: 7540 shell pairs + la=2 lb=1: 6450 shell pairs + la=2 lb=2: 2001 shell pairs + la=3 lb=0: 3806 shell pairs + la=3 lb=1: 3283 shell pairs + la=3 lb=2: 1967 shell pairs + la=3 lb=3: 523 shell pairs + la=4 lb=0: 1150 shell pairs + la=4 lb=1: 959 shell pairs + la=4 lb=2: 603 shell pairs + la=4 lb=3: 303 shell pairs + la=4 lb=4: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 1364 fit in memory +:Max Core in MB = 4096.00 + MB in use = 73.60 + MB left = 4022.40 + MB needed = 28.41 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317773758867 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.506e-06 +Time for diagonalization ... 0.222 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.139 sec +Total time needed ... 0.374 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 ... 102879 +Total number of batches ... 1619 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5144 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 9.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 166.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 7004 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1364 + Nuclear Repulsion ENuc .... 613.3177737589 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.4 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.4 sec) + promolecular density results + # of electrons = 85.995570458 + EX = -72.797885794 + EC = -2.868842950 + EX+EC = -75.666728744 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.3 sec +Maximum memory used throughout the entire GUESS-calculation: 136.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -572.7467863953855840 0.00e+00 8.64e-04 4.95e-02 2.85e-01 0.700 8.0 + 2 -572.8994426841824179 -1.53e-01 5.74e-04 1.91e-02 8.45e-02 0.700 8.4 + ***Turning on AO-DIIS*** + 3 -572.9468000470347988 -4.74e-02 2.72e-04 6.75e-03 2.30e-02 0.700 7.0 + 4 -572.9779893959072297 -3.12e-02 4.83e-04 1.48e-02 1.43e-02 0.000 7.4 + 5 -573.0496775275274786 -7.17e-02 1.36e-04 3.42e-03 7.27e-03 0.000 6.9 + 6 -573.0504484975948571 -7.71e-04 7.14e-05 1.97e-03 4.43e-03 0.000 7.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -573.0505223162964512 -7.38e-05 3.64e-05 1.01e-03 2.06e-03 8.1 + *** Restarting incremental Fock matrix formation *** + 8 -573.0505343888429479 -1.21e-05 3.22e-05 7.89e-04 1.37e-04 6.8 + 9 -573.0505304881913844 3.90e-06 8.78e-06 2.10e-04 3.73e-04 6.1 + 10 -573.0505361615595348 -5.67e-06 1.00e-05 2.82e-04 1.34e-04 3.5 + 11 -573.0505347959802975 1.37e-06 3.73e-06 9.53e-05 1.70e-04 3.5 + 12 -573.0505366072098923 -1.81e-06 3.17e-06 8.59e-05 4.69e-05 3.5 + 13 -573.0505365399084212 6.73e-08 1.62e-06 6.71e-05 1.17e-04 3.4 + 14 -573.0505365860955180 -4.62e-08 1.44e-06 5.12e-05 1.34e-05 3.3 + 15 -573.0505364389990746 1.47e-07 7.94e-07 2.19e-05 3.10e-05 3.3 + 16 -573.0505366210896909 -1.82e-07 1.71e-06 5.96e-05 3.78e-06 3.2 + 17 -573.0505368780674189 -2.57e-07 7.08e-07 2.86e-05 9.40e-06 3.2 + 18 -573.0505365109105469 3.67e-07 2.05e-06 6.17e-05 9.69e-07 3.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -573.05053652126423 Eh -15593.49786 eV + +Components: +Nuclear Repulsion : 613.31777375886725 Eh 16689.22509 eV +Electronic Energy : -1186.36831028013148 Eh -32282.72294 eV +One Electron Energy: -1995.94742185734617 Eh -54312.49054 eV +Two Electron Energy: 809.57911157721469 Eh 22029.76760 eV + +Virial components: +Potential Energy : -1143.47178225454854 Eh -31115.44907 eV +Kinetic Energy : 570.42124573328420 Eh 15521.95122 eV +Virial Ratio : 2.00460938439381 + +DFT components: +N(Alpha) : 43.000054310835 electrons +N(Beta) : 43.000054310835 electrons +N(Total) : 86.000108621669 electrons +E(X) : -73.972761614943 Eh +E(C) : -2.872229177184 Eh +E(XC) : -76.844990792127 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.6716e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1718e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0461e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0622e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.6923e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6959e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.809056 -511.8204 + 1 2.0000 -18.790825 -511.3244 + 2 2.0000 -18.731094 -509.6990 + 3 2.0000 -10.004146 -272.2266 + 4 2.0000 -9.973593 -271.3953 + 5 2.0000 -9.917059 -269.8569 + 6 2.0000 -9.915824 -269.8233 + 7 2.0000 -9.915488 -269.8141 + 8 2.0000 -9.913529 -269.7609 + 9 2.0000 -9.912882 -269.7432 + 10 2.0000 -9.908527 -269.6247 + 11 2.0000 -9.902210 -269.4528 + 12 2.0000 -1.006199 -27.3801 + 13 2.0000 -1.002209 -27.2715 + 14 2.0000 -0.918421 -24.9915 + 15 2.0000 -0.797011 -21.6878 + 16 2.0000 -0.736412 -20.0388 + 17 2.0000 -0.697520 -18.9805 + 18 2.0000 -0.681524 -18.5452 + 19 2.0000 -0.608569 -16.5600 + 20 2.0000 -0.580052 -15.7840 + 21 2.0000 -0.549898 -14.9635 + 22 2.0000 -0.528274 -14.3751 + 23 2.0000 -0.510958 -13.9039 + 24 2.0000 -0.461994 -12.5715 + 25 2.0000 -0.449661 -12.2359 + 26 2.0000 -0.424070 -11.5395 + 27 2.0000 -0.416337 -11.3291 + 28 2.0000 -0.404538 -11.0080 + 29 2.0000 -0.395094 -10.7511 + 30 2.0000 -0.392768 -10.6878 + 31 2.0000 -0.389074 -10.5872 + 32 2.0000 -0.374072 -10.1790 + 33 2.0000 -0.352959 -9.6045 + 34 2.0000 -0.340353 -9.2615 + 35 2.0000 -0.335795 -9.1374 + 36 2.0000 -0.334305 -9.0969 + 37 2.0000 -0.310465 -8.4482 + 38 2.0000 -0.277695 -7.5565 + 39 2.0000 -0.268378 -7.3029 + 40 2.0000 -0.251154 -6.8342 + 41 2.0000 -0.229877 -6.2553 + 42 2.0000 -0.207914 -5.6576 + 43 0.0000 -0.102483 -2.7887 + 44 0.0000 -0.064414 -1.7528 + 45 0.0000 -0.033583 -0.9138 + 46 0.0000 -0.026788 -0.7289 + 47 0.0000 -0.012711 -0.3459 + 48 0.0000 -0.001929 -0.0525 + 49 0.0000 0.000206 0.0056 + 50 0.0000 0.022959 0.6247 + 51 0.0000 0.028571 0.7775 + 52 0.0000 0.029545 0.8040 + 53 0.0000 0.039686 1.0799 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.367015 + 1 C : 0.444256 + 2 O : -0.436672 + 3 C : -0.168103 + 4 C : -0.024725 + 5 C : 0.000819 + 6 C : -0.060930 + 7 C : -0.138087 + 8 C : 0.234024 + 9 O : -0.344947 + 10 C : -0.114814 + 11 C : -0.077322 + 12 H : 0.256871 + 13 H : 0.092642 + 14 H : 0.097836 + 15 H : 0.097412 + 16 H : 0.056466 + 17 H : 0.245819 + 18 H : 0.108146 + 19 H : 0.098325 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.790724 s : 3.790724 + pz : 1.642818 p : 4.538914 + px : 1.365172 + py : 1.530925 + dz2 : 0.007430 d : 0.034659 + dxz : 0.002771 + dyz : 0.007901 + dx2y2 : 0.011960 + dxy : 0.004597 + f0 : 0.000257 f : 0.002520 + f+1 : 0.000242 + f-1 : 0.000661 + f+2 : 0.000407 + f-2 : 0.000395 + f+3 : 0.000369 + f-3 : 0.000189 + g0 : 0.000017 g : 0.000197 + g+1 : 0.000005 + g-1 : 0.000023 + g+2 : 0.000034 + g-2 : 0.000010 + g+3 : 0.000029 + g-3 : 0.000024 + g+4 : 0.000036 + g-4 : 0.000020 + + 1 C s : 2.986083 s : 2.986083 + pz : 0.757541 p : 2.320259 + px : 0.838363 + py : 0.724355 + dz2 : 0.040919 d : 0.228469 + dxz : 0.039124 + dyz : 0.035410 + dx2y2 : 0.074460 + dxy : 0.038555 + f0 : 0.001497 f : 0.019359 + f+1 : 0.001906 + f-1 : 0.002899 + f+2 : 0.003008 + f-2 : 0.002907 + f+3 : 0.003416 + f-3 : 0.003726 + g0 : 0.000134 g : 0.001575 + g+1 : 0.000092 + g-1 : 0.000120 + g+2 : 0.000091 + g-2 : 0.000183 + g+3 : 0.000239 + g-3 : 0.000258 + g+4 : 0.000233 + g-4 : 0.000224 + + 2 O s : 3.894141 s : 3.894141 + pz : 1.464740 p : 4.503020 + px : 1.528514 + py : 1.509766 + dz2 : 0.006496 d : 0.036411 + dxz : 0.007724 + dyz : 0.005052 + dx2y2 : 0.008380 + dxy : 0.008759 + f0 : 0.000137 f : 0.002889 + f+1 : 0.000509 + f-1 : 0.000334 + f+2 : 0.000338 + f-2 : 0.000451 + f+3 : 0.000666 + f-3 : 0.000454 + g0 : 0.000027 g : 0.000210 + g+1 : 0.000010 + g-1 : 0.000009 + g+2 : 0.000003 + g-2 : 0.000046 + g+3 : 0.000026 + g-3 : 0.000030 + g+4 : 0.000029 + g-4 : 0.000031 + + 3 C s : 3.203506 s : 3.203506 + pz : 1.001267 p : 2.865463 + px : 0.869001 + py : 0.995196 + dz2 : 0.011861 d : 0.090992 + dxz : 0.017440 + dyz : 0.012013 + dx2y2 : 0.031944 + dxy : 0.017734 + f0 : 0.000842 f : 0.007668 + f+1 : 0.000867 + f-1 : 0.000701 + f+2 : 0.001455 + f-2 : 0.000899 + f+3 : 0.001376 + f-3 : 0.001528 + g0 : 0.000037 g : 0.000475 + g+1 : 0.000034 + g-1 : 0.000011 + g+2 : 0.000028 + g-2 : 0.000049 + g+3 : 0.000069 + g-3 : 0.000069 + g+4 : 0.000090 + g-4 : 0.000087 + + 4 C s : 3.190979 s : 3.190979 + pz : 0.909506 p : 2.716724 + px : 0.867758 + py : 0.939460 + dz2 : 0.009450 d : 0.108488 + dxz : 0.029334 + dyz : 0.010996 + dx2y2 : 0.027746 + dxy : 0.030962 + f0 : 0.000862 f : 0.008052 + f+1 : 0.000963 + f-1 : 0.000677 + f+2 : 0.001454 + f-2 : 0.000935 + f+3 : 0.001454 + f-3 : 0.001710 + g0 : 0.000035 g : 0.000483 + g+1 : 0.000037 + g-1 : 0.000012 + g+2 : 0.000026 + g-2 : 0.000061 + g+3 : 0.000085 + g-3 : 0.000051 + g+4 : 0.000088 + g-4 : 0.000089 + + 5 C s : 3.193558 s : 3.193558 + pz : 0.928283 p : 2.633590 + px : 0.819847 + py : 0.885460 + dz2 : 0.022576 d : 0.160541 + dxz : 0.033738 + dyz : 0.015273 + dx2y2 : 0.044998 + dxy : 0.043955 + f0 : 0.000888 f : 0.010954 + f+1 : 0.001080 + f-1 : 0.001619 + f+2 : 0.002089 + f-2 : 0.001220 + f+3 : 0.001405 + f-3 : 0.002652 + g0 : 0.000036 g : 0.000539 + g+1 : 0.000042 + g-1 : 0.000024 + g+2 : 0.000027 + g-2 : 0.000073 + g+3 : 0.000096 + g-3 : 0.000057 + g+4 : 0.000092 + g-4 : 0.000091 + + 6 C s : 3.157781 s : 3.157781 + pz : 0.935857 p : 2.790713 + px : 0.909609 + py : 0.945247 + dz2 : 0.010320 d : 0.103408 + dxz : 0.029606 + dyz : 0.009678 + dx2y2 : 0.021068 + dxy : 0.032736 + f0 : 0.000983 f : 0.008534 + f+1 : 0.000879 + f-1 : 0.000937 + f+2 : 0.001649 + f-2 : 0.000897 + f+3 : 0.001172 + f-3 : 0.002017 + g0 : 0.000032 g : 0.000494 + g+1 : 0.000045 + g-1 : 0.000016 + g+2 : 0.000027 + g-2 : 0.000051 + g+3 : 0.000102 + g-3 : 0.000033 + g+4 : 0.000090 + g-4 : 0.000096 + + 7 C s : 3.183272 s : 3.183272 + pz : 0.984328 p : 2.873350 + px : 0.934413 + py : 0.954609 + dz2 : 0.010194 d : 0.072663 + dxz : 0.018488 + dyz : 0.009308 + dx2y2 : 0.014252 + dxy : 0.020420 + f0 : 0.001015 f : 0.008308 + f+1 : 0.000664 + f-1 : 0.001196 + f+2 : 0.001570 + f-2 : 0.001022 + f+3 : 0.000970 + f-3 : 0.001871 + g0 : 0.000024 g : 0.000494 + g+1 : 0.000048 + g-1 : 0.000028 + g+2 : 0.000035 + g-2 : 0.000041 + g+3 : 0.000102 + g-3 : 0.000035 + g+4 : 0.000094 + g-4 : 0.000089 + + 8 C s : 3.093183 s : 3.093183 + pz : 0.908385 p : 2.501863 + px : 0.699683 + py : 0.893795 + dz2 : 0.020699 d : 0.154698 + dxz : 0.051229 + dyz : 0.009714 + dx2y2 : 0.016750 + dxy : 0.056306 + f0 : 0.001575 f : 0.015303 + f+1 : 0.001453 + f-1 : 0.001862 + f+2 : 0.003182 + f-2 : 0.001132 + f+3 : 0.001775 + f-3 : 0.004324 + g0 : 0.000062 g : 0.000929 + g+1 : 0.000103 + g-1 : 0.000025 + g+2 : 0.000077 + g-2 : 0.000098 + g+3 : 0.000148 + g-3 : 0.000055 + g+4 : 0.000186 + g-4 : 0.000173 + + 9 O s : 3.791725 s : 3.791725 + pz : 1.670727 p : 4.511956 + px : 1.282424 + py : 1.558805 + dz2 : 0.003670 d : 0.038205 + dxz : 0.010148 + dyz : 0.004927 + dx2y2 : 0.008984 + dxy : 0.010476 + f0 : 0.000463 f : 0.002840 + f+1 : 0.000393 + f-1 : 0.000130 + f+2 : 0.000488 + f-2 : 0.000217 + f+3 : 0.000537 + f-3 : 0.000613 + g0 : 0.000016 g : 0.000221 + g+1 : 0.000027 + g-1 : 0.000008 + g+2 : 0.000021 + g-2 : 0.000010 + g+3 : 0.000038 + g-3 : 0.000003 + g+4 : 0.000049 + g-4 : 0.000050 + + 10 C s : 3.166484 s : 3.166484 + pz : 0.977545 p : 2.855288 + px : 0.911642 + py : 0.966101 + dz2 : 0.008804 d : 0.084278 + dxz : 0.023440 + dyz : 0.010127 + dx2y2 : 0.014932 + dxy : 0.026976 + f0 : 0.001009 f : 0.008267 + f+1 : 0.000844 + f-1 : 0.000946 + f+2 : 0.001542 + f-2 : 0.000904 + f+3 : 0.001138 + f-3 : 0.001885 + g0 : 0.000031 g : 0.000497 + g+1 : 0.000047 + g-1 : 0.000017 + g+2 : 0.000028 + g-2 : 0.000047 + g+3 : 0.000104 + g-3 : 0.000032 + g+4 : 0.000094 + g-4 : 0.000097 + + 11 C s : 3.169725 s : 3.169725 + pz : 0.928790 p : 2.788438 + px : 0.918145 + py : 0.941503 + dz2 : 0.013025 d : 0.110258 + dxz : 0.027979 + dyz : 0.009440 + dx2y2 : 0.023110 + dxy : 0.036704 + f0 : 0.001031 f : 0.008407 + f+1 : 0.000673 + f-1 : 0.001104 + f+2 : 0.001657 + f-2 : 0.000914 + f+3 : 0.000967 + f-3 : 0.002062 + g0 : 0.000024 g : 0.000494 + g+1 : 0.000049 + g-1 : 0.000025 + g+2 : 0.000032 + g-2 : 0.000042 + g+3 : 0.000104 + g-3 : 0.000035 + g+4 : 0.000091 + g-4 : 0.000091 + + 12 H s : 0.652282 s : 0.652282 + pz : 0.031309 p : 0.081268 + px : 0.022844 + py : 0.027115 + dz2 : 0.000528 d : 0.009326 + dxz : 0.003666 + dyz : 0.000312 + dx2y2 : 0.001468 + dxy : 0.003350 + f0 : 0.000034 f : 0.000253 + f+1 : 0.000027 + f-1 : 0.000006 + f+2 : 0.000059 + f-2 : 0.000002 + f+3 : 0.000044 + f-3 : 0.000081 + + 13 H s : 0.855917 s : 0.855917 + pz : 0.016935 p : 0.047364 + px : 0.014425 + py : 0.016005 + dz2 : 0.001085 d : 0.004045 + dxz : 0.000501 + dyz : 0.000666 + dx2y2 : 0.000826 + dxy : 0.000966 + f0 : 0.000002 f : 0.000031 + f+1 : 0.000001 + f-1 : 0.000013 + f+2 : 0.000002 + f-2 : 0.000004 + f+3 : 0.000004 + f-3 : 0.000005 + + 14 H s : 0.852254 s : 0.852254 + pz : 0.014929 p : 0.045793 + px : 0.016041 + py : 0.014823 + dz2 : 0.000960 d : 0.004087 + dxz : 0.000560 + dyz : 0.000611 + dx2y2 : 0.001021 + dxy : 0.000935 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000011 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000006 + + 15 H s : 0.855100 s : 0.855100 + pz : 0.016344 p : 0.043684 + px : 0.012886 + py : 0.014454 + dz2 : 0.000881 d : 0.003776 + dxz : 0.000502 + dyz : 0.000634 + dx2y2 : 0.001021 + dxy : 0.000738 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000003 + f-1 : 0.000010 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000006 + + 16 H s : 0.893493 s : 0.893493 + pz : 0.018079 p : 0.046020 + px : 0.012161 + py : 0.015779 + dz2 : 0.000821 d : 0.003990 + dxz : 0.000542 + dyz : 0.000775 + dx2y2 : 0.001273 + dxy : 0.000579 + f0 : 0.000001 f : 0.000032 + f+1 : 0.000005 + f-1 : 0.000008 + f+2 : 0.000005 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000005 + + 17 H s : 0.652437 s : 0.652437 + pz : 0.035895 p : 0.091720 + px : 0.024584 + py : 0.031241 + dz2 : 0.002349 d : 0.009771 + dxz : 0.001407 + dyz : 0.001552 + dx2y2 : 0.002715 + dxy : 0.001747 + f0 : 0.000016 f : 0.000253 + f+1 : 0.000025 + f-1 : 0.000058 + f+2 : 0.000035 + f-2 : 0.000040 + f+3 : 0.000032 + f-3 : 0.000046 + + 18 H s : 0.846285 s : 0.846285 + pz : 0.015871 p : 0.041799 + px : 0.011571 + py : 0.014357 + dz2 : 0.000864 d : 0.003742 + dxz : 0.000525 + dyz : 0.000644 + dx2y2 : 0.000997 + dxy : 0.000712 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000004 + f-1 : 0.000010 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000005 + + 19 H s : 0.851311 s : 0.851311 + pz : 0.015897 p : 0.046449 + px : 0.016141 + py : 0.014411 + dz2 : 0.000758 d : 0.003887 + dxz : 0.000573 + dyz : 0.000663 + dx2y2 : 0.001260 + dxy : 0.000633 + f0 : 0.000000 f : 0.000028 + f+1 : 0.000005 + f-1 : 0.000007 + f+2 : 0.000005 + f-2 : 0.000002 + f+3 : 0.000004 + f-3 : 0.000005 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.577336 + 1 C : -0.601497 + 2 O : 0.221709 + 3 C : 0.104565 + 4 C : 0.117872 + 5 C : -0.102711 + 6 C : 0.115972 + 7 C : 0.104477 + 8 C : -0.245687 + 9 O : 0.601781 + 10 C : 0.119585 + 11 C : 0.124155 + 12 H : -0.331226 + 13 H : -0.084558 + 14 H : -0.074511 + 15 H : -0.075579 + 16 H : -0.085424 + 17 H : -0.332468 + 18 H : -0.075994 + 19 H : -0.077797 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.065740 s : 3.065740 + pz : 1.446489 p : 4.170664 + px : 1.311555 + py : 1.412620 + dz2 : 0.028211 d : 0.167921 + dxz : 0.018239 + dyz : 0.038484 + dx2y2 : 0.048969 + dxy : 0.034017 + f0 : 0.001015 f : 0.017255 + f+1 : 0.001101 + f-1 : 0.002991 + f+2 : 0.003239 + f-2 : 0.002520 + f+3 : 0.003541 + f-3 : 0.002850 + g0 : 0.000086 g : 0.001083 + g+1 : 0.000090 + g-1 : 0.000142 + g+2 : 0.000140 + g-2 : 0.000058 + g+3 : 0.000166 + g-3 : 0.000192 + g+4 : 0.000120 + g-4 : 0.000090 + + 1 C s : 2.613586 s : 2.613586 + pz : 0.765190 p : 2.595845 + px : 0.988656 + py : 0.841999 + dz2 : 0.175707 d : 1.186181 + dxz : 0.195116 + dyz : 0.211716 + dx2y2 : 0.340097 + dxy : 0.263544 + f0 : 0.014434 f : 0.191352 + f+1 : 0.020527 + f-1 : 0.018522 + f+2 : 0.028243 + f-2 : 0.030922 + f+3 : 0.038637 + f-3 : 0.040067 + g0 : 0.002045 g : 0.014532 + g+1 : 0.000962 + g-1 : 0.001452 + g+2 : 0.000709 + g-2 : 0.001658 + g+3 : 0.002028 + g-3 : 0.002447 + g+4 : 0.001457 + g-4 : 0.001774 + + 2 O s : 3.287897 s : 3.287897 + pz : 1.366467 p : 4.331813 + px : 1.517446 + py : 1.447900 + dz2 : 0.018801 d : 0.140190 + dxz : 0.023533 + dyz : 0.023034 + dx2y2 : 0.040393 + dxy : 0.034430 + f0 : 0.001111 f : 0.016787 + f+1 : 0.002060 + f-1 : 0.001468 + f+2 : 0.002120 + f-2 : 0.003049 + f+3 : 0.003633 + f-3 : 0.003345 + g0 : 0.000146 g : 0.001604 + g+1 : 0.000091 + g-1 : 0.000077 + g+2 : 0.000015 + g-2 : 0.000254 + g+3 : 0.000285 + g-3 : 0.000216 + g+4 : 0.000194 + g-4 : 0.000324 + + 3 C s : 2.608105 s : 2.608105 + pz : 0.863530 p : 2.761892 + px : 0.969720 + py : 0.928642 + dz2 : 0.047854 d : 0.476527 + dxz : 0.088257 + dyz : 0.067239 + dx2y2 : 0.159044 + dxy : 0.114133 + f0 : 0.004086 f : 0.046413 + f+1 : 0.006299 + f-1 : 0.001761 + f+2 : 0.007545 + f-2 : 0.005255 + f+3 : 0.010402 + f-3 : 0.011065 + g0 : 0.000322 g : 0.002497 + g+1 : 0.000303 + g-1 : 0.000112 + g+2 : 0.000110 + g-2 : 0.000221 + g+3 : 0.000340 + g-3 : 0.000287 + g+4 : 0.000334 + g-4 : 0.000470 + + 4 C s : 2.601010 s : 2.601010 + pz : 0.809219 p : 2.696698 + px : 0.983633 + py : 0.903845 + dz2 : 0.048414 d : 0.532248 + dxz : 0.124947 + dyz : 0.061894 + dx2y2 : 0.154186 + dxy : 0.142806 + f0 : 0.004265 f : 0.049589 + f+1 : 0.007122 + f-1 : 0.001882 + f+2 : 0.007812 + f-2 : 0.005516 + f+3 : 0.010350 + f-3 : 0.012641 + g0 : 0.000317 g : 0.002584 + g+1 : 0.000352 + g-1 : 0.000102 + g+2 : 0.000087 + g-2 : 0.000293 + g+3 : 0.000398 + g-3 : 0.000206 + g+4 : 0.000299 + g-4 : 0.000530 + + 5 C s : 2.588687 s : 2.588687 + pz : 0.865356 p : 2.765861 + px : 0.966145 + py : 0.934360 + dz2 : 0.093116 d : 0.676700 + dxz : 0.129348 + dyz : 0.095872 + dx2y2 : 0.182638 + dxy : 0.175726 + f0 : 0.005233 f : 0.068277 + f+1 : 0.007493 + f-1 : 0.005977 + f+2 : 0.012645 + f-2 : 0.007643 + f+3 : 0.009772 + f-3 : 0.019514 + g0 : 0.000373 g : 0.003186 + g+1 : 0.000352 + g-1 : 0.000187 + g+2 : 0.000132 + g-2 : 0.000345 + g+3 : 0.000448 + g-3 : 0.000481 + g+4 : 0.000409 + g-4 : 0.000459 + + 6 C s : 2.595227 s : 2.595227 + pz : 0.821876 p : 2.705181 + px : 0.987110 + py : 0.896194 + dz2 : 0.049506 d : 0.529465 + dxz : 0.125658 + dyz : 0.062265 + dx2y2 : 0.136982 + dxy : 0.155053 + f0 : 0.005050 f : 0.051618 + f+1 : 0.005935 + f-1 : 0.003214 + f+2 : 0.009312 + f-2 : 0.004947 + f+3 : 0.008054 + f-3 : 0.015106 + g0 : 0.000267 g : 0.002537 + g+1 : 0.000352 + g-1 : 0.000121 + g+2 : 0.000104 + g-2 : 0.000316 + g+3 : 0.000415 + g-3 : 0.000216 + g+4 : 0.000259 + g-4 : 0.000488 + + 7 C s : 2.596648 s : 2.596648 + pz : 0.861394 p : 2.750728 + px : 0.979007 + py : 0.910327 + dz2 : 0.054474 d : 0.495366 + dxz : 0.109454 + dyz : 0.061806 + dx2y2 : 0.114713 + dxy : 0.154919 + f0 : 0.005460 f : 0.050254 + f+1 : 0.004356 + f-1 : 0.004337 + f+2 : 0.009476 + f-2 : 0.005074 + f+3 : 0.007090 + f-3 : 0.014462 + g0 : 0.000247 g : 0.002526 + g+1 : 0.000340 + g-1 : 0.000186 + g+2 : 0.000163 + g-2 : 0.000229 + g+3 : 0.000386 + g-3 : 0.000275 + g+4 : 0.000319 + g-4 : 0.000380 + + 8 C s : 2.589654 s : 2.589654 + pz : 0.852874 p : 2.639816 + px : 0.839481 + py : 0.947461 + dz2 : 0.116159 d : 0.886596 + dxz : 0.204298 + dyz : 0.095638 + dx2y2 : 0.231836 + dxy : 0.238665 + f0 : 0.011929 f : 0.122021 + f+1 : 0.013898 + f-1 : 0.007277 + f+2 : 0.024257 + f-2 : 0.008013 + f+3 : 0.018734 + f-3 : 0.037911 + g0 : 0.000694 g : 0.007601 + g+1 : 0.001145 + g-1 : 0.000203 + g+2 : 0.000600 + g-2 : 0.000686 + g+3 : 0.001043 + g-3 : 0.000563 + g+4 : 0.001214 + g-4 : 0.001454 + + 9 O s : 3.050197 s : 3.050197 + pz : 1.465481 p : 4.147939 + px : 1.258710 + py : 1.423748 + dz2 : 0.014963 d : 0.180923 + dxz : 0.050924 + dyz : 0.010381 + dx2y2 : 0.043242 + dxy : 0.061413 + f0 : 0.001837 f : 0.017979 + f+1 : 0.001625 + f-1 : 0.000817 + f+2 : 0.003810 + f-2 : 0.001475 + f+3 : 0.003304 + f-3 : 0.005110 + g0 : 0.000094 g : 0.001182 + g+1 : 0.000226 + g-1 : 0.000039 + g+2 : 0.000067 + g-2 : 0.000088 + g+3 : 0.000155 + g-3 : 0.000095 + g+4 : 0.000096 + g-4 : 0.000322 + + 10 C s : 2.596895 s : 2.596895 + pz : 0.846097 p : 2.736293 + px : 0.986343 + py : 0.903852 + dz2 : 0.047603 d : 0.494411 + dxz : 0.113056 + dyz : 0.058843 + dx2y2 : 0.123021 + dxy : 0.151887 + f0 : 0.005008 f : 0.050272 + f+1 : 0.005649 + f-1 : 0.003256 + f+2 : 0.008781 + f-2 : 0.005180 + f+3 : 0.008045 + f-3 : 0.014354 + g0 : 0.000259 g : 0.002545 + g+1 : 0.000357 + g-1 : 0.000132 + g+2 : 0.000119 + g-2 : 0.000295 + g+3 : 0.000404 + g-3 : 0.000200 + g+4 : 0.000289 + g-4 : 0.000488 + + 11 C s : 2.593165 s : 2.593165 + pz : 0.822867 p : 2.707160 + px : 0.985614 + py : 0.898680 + dz2 : 0.057148 d : 0.521499 + dxz : 0.119000 + dyz : 0.062266 + dx2y2 : 0.120941 + dxy : 0.162144 + f0 : 0.005520 f : 0.051491 + f+1 : 0.004356 + f-1 : 0.004310 + f+2 : 0.009916 + f-2 : 0.004996 + f+3 : 0.007097 + f-3 : 0.015297 + g0 : 0.000254 g : 0.002529 + g+1 : 0.000338 + g-1 : 0.000172 + g+2 : 0.000154 + g-2 : 0.000243 + g+3 : 0.000382 + g-3 : 0.000296 + g+4 : 0.000311 + g-4 : 0.000378 + + 12 H s : 0.678144 s : 0.678144 + pz : 0.118155 p : 0.461102 + px : 0.231243 + py : 0.111703 + dz2 : 0.014911 d : 0.181664 + dxz : 0.060780 + dyz : 0.001539 + dx2y2 : 0.044671 + dxy : 0.059764 + f0 : 0.001348 f : 0.010315 + f+1 : 0.001225 + f-1 : 0.000210 + f+2 : 0.002264 + f-2 : 0.000034 + f+3 : 0.002028 + f-3 : 0.003207 + + 13 H s : 0.786089 s : 0.786089 + pz : 0.080203 p : 0.235816 + px : 0.058680 + py : 0.096933 + dz2 : 0.013166 d : 0.060986 + dxz : 0.007225 + dyz : 0.013877 + dx2y2 : 0.012371 + dxy : 0.014346 + f0 : 0.000116 f : 0.001667 + f+1 : 0.000042 + f-1 : 0.000468 + f+2 : 0.000260 + f-2 : 0.000307 + f+3 : 0.000230 + f-3 : 0.000244 + + 14 H s : 0.774707 s : 0.774707 + pz : 0.074521 p : 0.237334 + px : 0.068367 + py : 0.094446 + dz2 : 0.011610 d : 0.060836 + dxz : 0.007596 + dyz : 0.013662 + dx2y2 : 0.013987 + dxy : 0.013980 + f0 : 0.000107 f : 0.001634 + f+1 : 0.000062 + f-1 : 0.000388 + f+2 : 0.000286 + f-2 : 0.000294 + f+3 : 0.000205 + f-3 : 0.000293 + + 15 H s : 0.787717 s : 0.787717 + pz : 0.075800 p : 0.227085 + px : 0.062319 + py : 0.088965 + dz2 : 0.011306 d : 0.059140 + dxz : 0.007825 + dyz : 0.012638 + dx2y2 : 0.014849 + dxy : 0.012522 + f0 : 0.000093 f : 0.001637 + f+1 : 0.000117 + f-1 : 0.000352 + f+2 : 0.000297 + f-2 : 0.000260 + f+3 : 0.000194 + f-3 : 0.000323 + + 16 H s : 0.792822 s : 0.792822 + pz : 0.076018 p : 0.230987 + px : 0.069920 + py : 0.085049 + dz2 : 0.010620 d : 0.059967 + dxz : 0.008882 + dyz : 0.011346 + dx2y2 : 0.017252 + dxy : 0.011867 + f0 : 0.000082 f : 0.001648 + f+1 : 0.000197 + f-1 : 0.000282 + f+2 : 0.000252 + f-2 : 0.000248 + f+3 : 0.000251 + f-3 : 0.000337 + + 17 H s : 0.674685 s : 0.674685 + pz : 0.161040 p : 0.467634 + px : 0.108350 + py : 0.198244 + dz2 : 0.036005 d : 0.179712 + dxz : 0.021773 + dyz : 0.041641 + dx2y2 : 0.047593 + dxy : 0.032700 + f0 : 0.000655 f : 0.010436 + f+1 : 0.000923 + f-1 : 0.002372 + f+2 : 0.001591 + f-2 : 0.001685 + f+3 : 0.001384 + f-3 : 0.001827 + + 18 H s : 0.789232 s : 0.789232 + pz : 0.076474 p : 0.225379 + px : 0.060864 + py : 0.088041 + dz2 : 0.011711 d : 0.059724 + dxz : 0.008099 + dyz : 0.012549 + dx2y2 : 0.014959 + dxy : 0.012406 + f0 : 0.000092 f : 0.001659 + f+1 : 0.000136 + f-1 : 0.000360 + f+2 : 0.000293 + f-2 : 0.000257 + f+3 : 0.000200 + f-3 : 0.000322 + + 19 H s : 0.784631 s : 0.784631 + pz : 0.070630 p : 0.232160 + px : 0.077930 + py : 0.083600 + dz2 : 0.009990 d : 0.059364 + dxz : 0.008702 + dyz : 0.011350 + dx2y2 : 0.017196 + dxy : 0.012125 + f0 : 0.000084 f : 0.001642 + f+1 : 0.000182 + f-1 : 0.000268 + f+2 : 0.000260 + f-2 : 0.000253 + f+3 : 0.000246 + f-3 : 0.000348 + + + + ***************************** + * 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 O 8.3670 8.0000 -0.3670 2.1098 2.1098 -0.0000 + 1 C 5.5557 6.0000 0.4443 4.0877 4.0877 -0.0000 + 2 O 8.4367 8.0000 -0.4367 2.0409 2.0409 0.0000 + 3 C 6.1681 6.0000 -0.1681 3.9425 3.9425 -0.0000 + 4 C 6.0247 6.0000 -0.0247 3.9431 3.9431 -0.0000 + 5 C 5.9992 6.0000 0.0008 3.9378 3.9378 -0.0000 + 6 C 6.0609 6.0000 -0.0609 3.9953 3.9953 0.0000 + 7 C 6.1381 6.0000 -0.1381 3.9969 3.9969 -0.0000 + 8 C 5.7660 6.0000 0.2340 3.9390 3.9390 -0.0000 + 9 O 8.3449 8.0000 -0.3449 2.1414 2.1414 0.0000 + 10 C 6.1148 6.0000 -0.1148 3.9551 3.9551 -0.0000 + 11 C 6.0773 6.0000 -0.0773 3.9740 3.9740 -0.0000 + 12 H 0.7431 1.0000 0.2569 1.0324 1.0324 -0.0000 + 13 H 0.9074 1.0000 0.0926 1.0526 1.0526 -0.0000 + 14 H 0.9022 1.0000 0.0978 1.0405 1.0405 -0.0000 + 15 H 0.9026 1.0000 0.0974 1.0225 1.0225 -0.0000 + 16 H 0.9435 1.0000 0.0565 1.0469 1.0469 -0.0000 + 17 H 0.7542 1.0000 0.2458 1.0346 1.0346 -0.0000 + 18 H 0.8919 1.0000 0.1081 1.0336 1.0336 -0.0000 + 19 H 0.9017 1.0000 0.0983 1.0363 1.0363 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1058 B( 0-O , 12-H ) : 0.9337 B( 1-C , 2-O ) : 1.8210 +B( 1-C , 3-C ) : 1.0769 B( 3-C , 4-C ) : 1.6758 B( 3-C , 13-H ) : 0.9965 +B( 4-C , 5-C ) : 1.0859 B( 4-C , 14-H ) : 0.9891 B( 5-C , 6-C ) : 1.3464 +B( 5-C , 11-C ) : 1.3230 B( 6-C , 7-C ) : 1.4311 B( 6-C , 15-H ) : 0.9874 +B( 7-C , 8-C ) : 1.3778 B( 7-C , 16-H ) : 1.0014 B( 8-C , 9-O ) : 1.0687 +B( 8-C , 10-C ) : 1.3361 B( 9-O , 17-H ) : 0.9731 B( 10-C , 11-C ) : 1.4714 +B( 10-C , 18-H ) : 0.9857 B( 11-C , 19-H ) : 0.9889 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 40 sec + +Total time .... 100.724 sec +Sum of individual times .... 97.812 sec ( 97.1%) + +SCF preparation .... 1.025 sec ( 1.0%) +Fock matrix formation .... 86.157 sec ( 85.5%) + Startup .... 0.325 sec ( 0.4% of F) + Split-RI-J .... 71.396 sec ( 82.9% of F) + XC integration .... 15.972 sec ( 18.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.134 sec ( 13.4% of XC) + Density eval. .... 5.015 sec ( 31.4% of XC) + XC-Functional eval. .... 0.074 sec ( 0.5% of XC) + XC-Potential eval. .... 7.643 sec ( 47.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.058 sec ( 1.0%) +Total Energy calculation .... 0.411 sec ( 0.4%) +Population analysis .... 0.252 sec ( 0.2%) +Orbital Transformation .... 0.851 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 5.332 sec ( 5.3%) +SOSCF solution .... 2.727 sec ( 2.7%) +Finished LeanSCF after 100.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 176.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1364 +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 ( 20 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.4890, 0.1590, 0.0935) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 2.2 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.9 sec) + +Property integrals calculated in 4.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 185.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -573.050536521264 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1364 +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 ... -0.489023 0.158952 0.093525 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 60 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 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1364 +Dimension of the CPSCF-problem ... 56803 +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 = 2.9234e-17 ( 0.8 sec 15/ 15 done) + +CP-SCF equations solved in 0.8 sec +Response densities calculated in 0.5 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1364 +Dimension of the CPSCF-problem ... 56803 +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 = 6.5089e-01 ( 9.4 sec 0/ 35 done) + ITERATION 1: ||err||_max = 8.4118e-02 ( 9.4 sec 0/ 35 done) + ITERATION 2: ||err||_max = 2.2057e-02 ( 9.4 sec 0/ 35 done) + ITERATION 3: ||err||_max = 3.0685e-03 ( 9.4 sec 0/ 35 done) + ITERATION 4: ||err||_max = 6.1317e-04 ( 9.5 sec 15/ 35 done) + ITERATION 5: ||err||_max = 1.1144e-04 ( 5.5 sec 33/ 35 done) + ITERATION 6: ||err||_max = 1.5326e-05 ( 0.6 sec 35/ 35 done) + +CP-SCF equations solved in 53.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1142.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 20 +Number of basis functions ... 1364 +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 ... -0.489023 0.158952 0.093525 + +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, 16 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 : -573.0505365212642346 Eh +Basis : AO + X Y Z +Electronic contribution: -2.466920397 0.684033799 0.391495510 +Nuclear contribution : 4.047423500 -1.618651717 -0.978991134 + ----------------------------------------- +Total Dipole Moment : 1.580503103 -0.934617918 -0.587495625 + ----------------------------------------- +Magnitude (a.u.) : 1.927861982 +Magnitude (Debye) : 4.900235730 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.118624 0.011638 0.010599 +Rotational constants in MHz : 3556.261488 348.908765 317.735601 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.611471 -1.058212 -0.000837 +x,y,z [Debye]: 4.096033 -2.689762 -0.002128 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 16 + ---- + Number of nuclear pairs to calculate DSO terms: 16 + Number of nuclear pairs to calculate PSO terms: 16 + Number of nuclear pairs to calculate FC terms: 16 + Number of nuclear pairs to calculate SD terms: 16 + Number of nuclear pairs to calculate SD/FC terms: 16 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.3 sec) + +Processing PSO nuclear pairs ... done ( 1.0 sec) +Processing SD/FC nuclear pairs ... done ( 2.0 sec) + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0219 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3468 1.4102 1.0259 + 3.3652 -2.6311 0.9004 + 2.3542 0.8457 -3.1795 +Paramagnetic contribution to J (Hz): + 1.3654 -1.1759 -0.8621 + -3.2208 2.5698 -0.8396 + -2.2514 -0.7827 3.0807 +Fermi-contact contribution to J (Hz): + 2.2519 0.0000 0.0000 + 0.0000 2.2519 0.0000 + 0.0000 0.0000 2.2519 +Spin-dipolar contribution to J (Hz): + 0.0214 -0.0449 -0.0307 + 0.0154 0.0068 -0.0130 + 0.0102 -0.0146 0.0168 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1203 -0.1052 -0.0838 + -0.1052 -0.0291 -0.2344 + -0.0838 -0.2344 0.1494 + +Total spin-spin coupling tensor J (Hz): + 2.1716 0.0842 0.0492 + 0.0546 2.1684 -0.1866 + 0.0291 -0.1859 2.3193 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.160 0.821 -3.819 iso= -2.386 + J[12,13](PSO) 3.969 -0.628 3.675 iso= 2.339 + J[12,13](FC) 2.252 2.252 2.252 iso= 2.252 + J[12,13](SD) 0.016 0.003 0.027 iso= 0.015 + J[12,13](SD/FC) -0.072 -0.239 0.311 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 2.005 2.209 2.445 iso= 2.220 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3654 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.5391 0.5046 0.4738 + -2.4343 -3.8148 -0.4338 + -1.5072 -0.3494 -3.5586 +Paramagnetic contribution to J (Hz): + -1.0737 -0.5957 -0.5160 + 2.3542 3.6080 0.4250 + 1.4722 0.3403 3.3540 +Fermi-contact contribution to J (Hz): + -0.0394 0.0000 0.0000 + 0.0000 -0.0394 0.0000 + 0.0000 0.0000 -0.0394 +Spin-dipolar contribution to J (Hz): + -0.1287 0.0308 0.0174 + -0.0094 -0.0216 0.0062 + -0.0087 0.0073 -0.0265 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5294 0.1012 0.0407 + 0.1012 0.2303 -0.0762 + 0.0407 -0.0762 0.2990 + +Total spin-spin coupling tensor J (Hz): + -0.2321 0.0409 0.0159 + 0.0118 -0.0375 -0.0788 + -0.0029 -0.0780 0.0286 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -3.278 -4.290 1.734 iso= -1.945 + J[12,14](PSO) 3.081 4.070 -1.262 iso= 1.963 + J[12,14](FC) -0.039 -0.039 -0.039 iso= -0.039 + J[12,14](SD) -0.031 -0.018 -0.128 iso= -0.059 + J[12,14](SD/FC) 0.349 0.192 -0.541 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.081 -0.086 -0.236 iso= -0.080 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.3732 -0.1483 -0.1528 + -0.1911 0.4517 3.4147 + -0.1818 3.4153 -2.2833 +Paramagnetic contribution to J (Hz): + 5.9730 -0.1673 -0.0645 + -0.2549 -0.7085 -3.4129 + -0.1243 -3.4099 1.9993 +Fermi-contact contribution to J (Hz): + 17.1450 0.0000 0.0000 + 0.0000 17.1450 0.0000 + 0.0000 0.0000 17.1450 +Spin-dipolar contribution to J (Hz): + 0.3818 -0.0364 -0.0124 + -0.0005 0.1213 0.1142 + 0.0118 0.1134 0.0293 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7095 0.7833 0.4977 + 0.7833 0.2963 -0.0930 + 0.4977 -0.0930 0.4134 + +Total spin-spin coupling tensor J (Hz): + 16.4172 0.4312 0.2680 + 0.3368 17.3059 0.0231 + 0.2035 0.0259 17.3037 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -4.902 -4.593 1.290 iso= -2.735 + J[13,14](PSO) 4.845 4.314 -1.896 iso= 2.421 + J[13,14](FC) 17.145 17.145 17.145 iso= 17.145 + J[13,14](SD) 0.367 -0.048 0.214 iso= 0.177 + J[13,14](SD/FC) -1.223 0.464 0.760 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 16.232 17.282 17.513 iso= 17.009 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7377 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2051 -0.8218 -0.5727 + -1.0653 0.0460 1.1382 + -0.7357 1.1431 -0.9277 +Paramagnetic contribution to J (Hz): + 2.2008 0.7511 0.5264 + 1.0320 0.0259 -1.0554 + 0.7147 -1.0612 0.9304 +Fermi-contact contribution to J (Hz): + 0.2310 0.0000 0.0000 + 0.0000 0.2310 0.0000 + 0.0000 0.0000 0.2310 +Spin-dipolar contribution to J (Hz): + 0.0635 0.0041 0.0046 + 0.0083 0.0568 0.0348 + 0.0072 0.0347 0.0294 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2496 0.1521 0.0927 + 0.1521 0.1354 0.0382 + 0.0927 0.0382 0.1140 + +Total spin-spin coupling tensor J (Hz): + 0.0406 0.0855 0.0509 + 0.1271 0.4952 0.1559 + 0.0789 0.1548 0.3772 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -1.480 -1.680 0.073 iso= -1.029 + J[13,15](PSO) 1.513 1.628 0.016 iso= 1.052 + J[13,15](FC) 0.231 0.231 0.231 iso= 0.231 + J[13,15](SD) 0.061 0.006 0.083 iso= 0.050 + J[13,15](SD/FC) -0.309 0.085 0.224 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 0.015 0.270 0.628 iso= 0.304 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6835 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8183 -0.9059 -0.5851 + 1.2091 -0.5883 -0.2369 + 0.8471 -0.2984 -0.3639 +Paramagnetic contribution to J (Hz): + -0.6939 0.9181 0.5984 + -1.1840 0.5476 0.2432 + -0.8251 0.3043 0.3196 +Fermi-contact contribution to J (Hz): + 0.0336 0.0000 0.0000 + 0.0000 0.0336 0.0000 + 0.0000 0.0000 0.0336 +Spin-dipolar contribution to J (Hz): + -0.0146 0.0192 0.0123 + 0.0006 0.0037 -0.0028 + -0.0003 -0.0023 0.0064 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0119 -0.0097 -0.0060 + -0.0097 -0.0090 -0.0085 + -0.0060 -0.0085 -0.0027 + +Total spin-spin coupling tensor J (Hz): + 0.1551 0.0217 0.0197 + 0.0161 -0.0124 -0.0051 + 0.0157 -0.0049 -0.0070 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -0.186 -0.787 0.840 iso= -0.045 + J[13,18](PSO) 0.138 0.747 -0.711 iso= 0.058 + J[13,18](FC) 0.034 0.034 0.034 iso= 0.034 + J[13,18](SD) 0.008 -0.002 -0.010 iso= -0.002 + J[13,18](SD/FC) 0.003 -0.010 0.007 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -0.004 -0.019 0.159 iso= 0.045 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1911 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.5660 -2.0655 -1.4169 + 2.4585 2.6905 -0.8603 + 1.6433 -0.9869 3.4410 +Paramagnetic contribution to J (Hz): + -2.4661 2.2801 1.6083 + -2.2622 -3.2979 0.8263 + -1.4642 0.9533 -4.0076 +Fermi-contact contribution to J (Hz): + -0.1288 0.0000 0.0000 + 0.0000 -0.1288 0.0000 + 0.0000 0.0000 -0.1288 +Spin-dipolar contribution to J (Hz): + -0.0448 0.2252 0.1500 + -0.2156 -0.0471 -0.0516 + -0.1476 -0.0382 -0.0120 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.0466 0.1744 0.1600 + 0.1744 -0.5341 -0.0094 + 0.1600 -0.0094 -0.5125 + +Total spin-spin coupling tensor J (Hz): + 1.9728 0.6142 0.5015 + 0.1552 -1.3174 -0.0950 + 0.1915 -0.0813 -1.2199 + + Diagonalized JT*J matrix: + + J[13,19](DSO) 4.063 2.242 3.392 iso= 3.233 + J[13,19](PSO) -4.612 -2.679 -2.480 iso= -3.257 + J[13,19](FC) -0.129 -0.129 -0.129 iso= -0.129 + J[13,19](SD) 0.019 -0.074 -0.049 iso= -0.035 + J[13,19](SD/FC) -0.511 -0.348 0.859 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -1.170 -0.987 1.593 iso= -0.188 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3604 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1503 1.5268 1.0547 + -3.7592 1.3457 -0.9056 + -2.5209 -0.7428 1.9321 +Paramagnetic contribution to J (Hz): + -2.4635 -1.9838 -1.3296 + 3.3388 -1.6752 0.9552 + 2.2707 0.7913 -2.3288 +Fermi-contact contribution to J (Hz): + -0.3873 0.0000 0.0000 + 0.0000 -0.3873 0.0000 + 0.0000 0.0000 -0.3873 +Spin-dipolar contribution to J (Hz): + 0.0813 -0.1478 -0.0967 + 0.1048 0.0192 0.0314 + 0.0747 0.0238 -0.0035 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5854 -0.4321 -0.2688 + -0.4321 -0.3350 -0.1396 + -0.2688 -0.1396 -0.2502 + +Total spin-spin coupling tensor J (Hz): + 0.9662 -1.0369 -0.6403 + -0.7478 -1.0326 -0.0586 + -0.4443 -0.0673 -1.0378 + + Diagonalized JT*J matrix: + + J[14,15](DSO) 2.513 2.476 1.439 iso= 2.143 + J[14,15](PSO) -2.934 -2.051 -1.483 iso= -2.156 + J[14,15](FC) -0.387 -0.387 -0.387 iso= -0.387 + J[14,15](SD) -0.022 0.069 0.050 iso= 0.032 + J[14,15](SD/FC) -0.148 0.324 -0.176 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) -0.979 0.432 -0.557 iso= -0.368 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7123 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8095 0.8221 0.6107 + -1.3307 -1.3216 -0.2933 + -0.8460 -0.2275 -1.1281 +Paramagnetic contribution to J (Hz): + -0.6637 -0.8499 -0.6234 + 1.2941 1.2834 0.3008 + 0.8272 0.2353 1.0818 +Fermi-contact contribution to J (Hz): + 0.0709 0.0000 0.0000 + 0.0000 0.0709 0.0000 + 0.0000 0.0000 0.0709 +Spin-dipolar contribution to J (Hz): + -0.0010 0.0053 0.0032 + -0.0100 0.0044 -0.0063 + -0.0072 -0.0059 0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0675 0.0010 -0.0033 + 0.0010 0.0224 -0.0284 + -0.0033 -0.0284 0.0449 + +Total spin-spin coupling tensor J (Hz): + 0.1482 -0.0215 -0.0128 + -0.0457 0.0595 -0.0272 + -0.0292 -0.0265 0.0785 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -1.499 -0.948 0.808 iso= -0.547 + J[14,16](PSO) 1.460 0.897 -0.655 iso= 0.567 + J[14,16](FC) 0.071 0.071 0.071 iso= 0.071 + J[14,16](SD) -0.001 0.013 0.000 iso= 0.004 + J[14,16](SD/FC) -0.001 0.064 -0.063 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.028 0.097 0.160 iso= 0.095 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8599 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2083 0.9278 0.6071 + 1.9143 0.0416 1.7574 + 1.2716 1.7239 -1.2635 +Paramagnetic contribution to J (Hz): + 3.0943 -0.7884 -0.5128 + -1.8675 0.0015 -1.6506 + -1.2401 -1.6144 1.2258 +Fermi-contact contribution to J (Hz): + -0.4212 0.0000 0.0000 + 0.0000 -0.4212 0.0000 + 0.0000 0.0000 -0.4212 +Spin-dipolar contribution to J (Hz): + -0.0128 -0.0823 -0.0562 + 0.0271 -0.0079 -0.0074 + 0.0178 -0.0105 -0.0025 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0245 -0.1281 -0.0960 + -0.1281 -0.0820 -0.2467 + -0.0960 -0.2467 0.1067 + +Total spin-spin coupling tensor J (Hz): + -0.5724 -0.0710 -0.0579 + -0.0543 -0.4680 -0.1472 + -0.0467 -0.1477 -0.3547 + + Diagonalized JT*J matrix: + + J[14,19](DSO) -2.469 -2.678 0.717 iso= -1.477 + J[14,19](PSO) 2.356 2.568 -0.603 iso= 1.441 + J[14,19](FC) -0.421 -0.421 -0.421 iso= -0.421 + J[14,19](SD) 0.004 0.020 -0.047 iso= -0.008 + J[14,19](SD/FC) 0.277 0.021 -0.298 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.253 -0.490 -0.652 iso= -0.465 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4926 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7759 3.5174 2.5209 + -2.6084 -2.5814 -1.1806 + -1.6194 -0.9947 -1.6732 +Paramagnetic contribution to J (Hz): + -2.8585 -3.5450 -2.4982 + 2.9041 1.8208 0.9764 + 1.8607 0.7806 1.0908 +Fermi-contact contribution to J (Hz): + 8.7911 0.0000 0.0000 + 0.0000 8.7911 0.0000 + 0.0000 0.0000 8.7911 +Spin-dipolar contribution to J (Hz): + 0.1864 0.1775 0.1289 + -0.1763 0.0522 0.0882 + -0.1115 0.0988 -0.0227 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1609 0.0079 -0.0058 + 0.0079 0.0579 -0.0566 + -0.0058 -0.0566 0.1035 + +Total spin-spin coupling tensor J (Hz): + 9.7340 0.1578 0.1457 + 0.1274 8.1407 -0.1726 + 0.1240 -0.1717 8.2896 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.357 -0.952 3.830 iso= -0.160 + J[15,16](PSO) 2.440 0.507 -2.893 iso= 0.018 + J[15,16](FC) 8.791 8.791 8.791 iso= 8.791 + J[15,16](SD) 0.115 -0.086 0.187 iso= 0.072 + J[15,16](SD/FC) 0.017 0.142 -0.158 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 8.006 8.402 9.756 iso= 8.721 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5607 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7488 1.9793 1.4014 + -0.6659 -1.6808 -0.2428 + -0.3888 -0.1640 -1.4740 +Paramagnetic contribution to J (Hz): + -0.6612 -1.9080 -1.3490 + 0.6897 1.6693 0.2733 + 0.4092 0.1959 1.4408 +Fermi-contact contribution to J (Hz): + 0.2040 0.0000 0.0000 + 0.0000 0.2040 0.0000 + 0.0000 0.0000 0.2040 +Spin-dipolar contribution to J (Hz): + -0.0023 -0.0252 -0.0177 + 0.0122 0.0190 -0.0022 + 0.0075 -0.0033 0.0208 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0647 0.0379 0.0209 + 0.0379 0.0096 -0.0537 + 0.0209 -0.0537 0.0550 + +Total spin-spin coupling tensor J (Hz): + 0.2246 0.0840 0.0557 + 0.0739 0.2211 -0.0254 + 0.0489 -0.0251 0.2465 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -1.444 -1.351 0.389 iso= -0.802 + J[15,17](PSO) 1.431 1.296 -0.278 iso= 0.816 + J[15,17](FC) 0.204 0.204 0.204 iso= 0.204 + J[15,17](SD) 0.016 0.023 -0.002 iso= 0.012 + J[15,17](SD/FC) -0.087 0.091 -0.004 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 0.120 0.262 0.310 iso= 0.231 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6379 -0.8937 -0.6280 + 0.3102 -0.0744 1.8784 + 0.1858 1.8412 -1.5892 +Paramagnetic contribution to J (Hz): + 3.5606 0.8392 0.5910 + -0.2868 0.1255 -1.7957 + -0.1701 -1.7610 1.5738 +Fermi-contact contribution to J (Hz): + 2.5624 0.0000 0.0000 + 0.0000 2.5624 0.0000 + 0.0000 0.0000 2.5624 +Spin-dipolar contribution to J (Hz): + 0.0042 -0.0560 -0.0380 + 0.0586 -0.0026 -0.0053 + 0.0395 -0.0088 0.0032 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1259 0.0387 0.0236 + 0.0387 -0.1652 -0.2508 + 0.0236 -0.2508 0.0394 + +Total spin-spin coupling tensor J (Hz): + 2.6152 -0.0718 -0.0514 + 0.1207 2.4457 -0.1734 + 0.0787 -0.1793 2.5897 + + Diagonalized JT*J matrix: + + J[15,19](DSO) 1.204 -3.666 -2.839 iso= -1.767 + J[15,19](PSO) -1.096 3.587 2.769 iso= 1.753 + J[15,19](FC) 2.562 2.562 2.562 iso= 2.562 + J[15,19](SD) -0.007 0.004 0.008 iso= 0.002 + J[15,19](SD/FC) -0.338 0.130 0.208 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 2.325 2.618 2.708 iso= 2.550 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2963 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2480 5.2442 3.5583 + -1.6765 1.5672 -0.8554 + -1.1217 -0.6519 2.2828 +Paramagnetic contribution to J (Hz): + -2.9963 -4.5651 -3.0788 + 2.4169 -1.7003 1.0792 + 1.6424 0.8737 -2.5490 +Fermi-contact contribution to J (Hz): + 0.2780 0.0000 0.0000 + 0.0000 0.2780 0.0000 + 0.0000 0.0000 0.2780 +Spin-dipolar contribution to J (Hz): + 0.1872 -0.1503 -0.0983 + 0.1064 0.1952 0.0875 + 0.0750 0.0788 0.1271 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0786 0.5281 0.3640 + 0.5281 -0.0186 0.0884 + 0.3640 0.0884 -0.0602 + +Total spin-spin coupling tensor J (Hz): + 0.7955 1.0570 0.7452 + 1.3750 0.3215 0.3997 + 0.9597 0.3890 0.0787 + + Diagonalized JT*J matrix: + + J[16,17](DSO) 2.757 -0.223 4.563 iso= 2.366 + J[16,17](PSO) -3.189 -0.493 -3.564 iso= -2.415 + J[16,17](FC) 0.278 0.278 0.278 iso= 0.278 + J[16,17](SD) 0.071 0.253 0.185 iso= 0.170 + J[16,17](SD/FC) -0.129 -0.547 0.676 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) -0.212 -0.732 2.139 iso= 0.399 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3346 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6718 0.3684 0.2284 + -0.9944 -0.2066 1.8531 + -0.6925 1.8937 -1.7342 +Paramagnetic contribution to J (Hz): + 3.5992 -0.3433 -0.2111 + 0.9427 0.2603 -1.7622 + 0.6578 -1.8005 1.7131 +Fermi-contact contribution to J (Hz): + 3.2554 0.0000 0.0000 + 0.0000 3.2554 0.0000 + 0.0000 0.0000 3.2554 +Spin-dipolar contribution to J (Hz): + 0.0138 0.0310 0.0213 + -0.0305 0.0026 -0.0007 + -0.0203 0.0012 0.0025 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0641 0.0250 0.0130 + 0.0250 -0.1159 -0.2061 + 0.0130 -0.2061 0.0520 + +Total spin-spin coupling tensor J (Hz): + 3.2606 0.0810 0.0515 + -0.0572 3.1957 -0.1159 + -0.0420 -0.1117 3.2887 + + Diagonalized JT*J matrix: + + J[16,18](DSO) 1.083 -3.702 -2.993 iso= -1.871 + J[16,18](PSO) -0.966 3.628 2.910 iso= 1.858 + J[16,18](FC) 3.255 3.255 3.255 iso= 3.255 + J[16,18](SD) 0.003 0.014 0.002 iso= 0.006 + J[16,18](SD/FC) -0.257 0.066 0.191 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 3.118 3.262 3.365 iso= 3.248 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5331 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6355 -1.6488 -1.0956 + -3.5222 -1.3300 1.9445 + -2.3578 1.9962 -3.0779 +Paramagnetic contribution to J (Hz): + 3.6405 1.3664 0.9103 + 3.2407 1.3830 -1.8003 + 2.1728 -1.8519 2.9968 +Fermi-contact contribution to J (Hz): + -0.1707 0.0000 0.0000 + 0.0000 -0.1707 0.0000 + 0.0000 0.0000 -0.1707 +Spin-dipolar contribution to J (Hz): + -0.0655 0.0149 0.0084 + 0.1014 -0.0592 -0.0288 + 0.0671 -0.0316 -0.0312 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1719 0.2847 0.1736 + 0.2847 -0.0505 -0.3150 + 0.1736 -0.3150 0.2224 + +Total spin-spin coupling tensor J (Hz): + -0.4032 0.0172 -0.0033 + 0.1046 -0.2274 -0.1997 + 0.0557 -0.2023 -0.0607 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -4.358 -3.868 0.183 iso= -2.681 + J[17,18](PSO) 4.185 3.669 0.166 iso= 2.673 + J[17,18](FC) -0.171 -0.171 -0.171 iso= -0.171 + J[17,18](SD) -0.012 -0.012 -0.132 iso= -0.052 + J[17,18](SD/FC) 0.430 0.067 -0.497 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 0.074 -0.315 -0.450 iso= -0.230 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4949 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7742 3.4812 2.4941 + -2.6700 -2.5612 -1.1804 + -1.6616 -0.9946 -1.6556 +Paramagnetic contribution to J (Hz): + -2.8403 -3.5776 -2.5179 + 2.9320 1.7810 0.9557 + 1.8800 0.7591 1.0671 +Fermi-contact contribution to J (Hz): + 9.5157 0.0000 0.0000 + 0.0000 9.5157 0.0000 + 0.0000 0.0000 9.5157 +Spin-dipolar contribution to J (Hz): + 0.1725 0.1970 0.1417 + -0.1948 0.0322 0.0782 + -0.1242 0.0900 -0.0351 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2162 0.0063 -0.0090 + 0.0063 0.0864 -0.0548 + -0.0090 -0.0548 0.1304 + +Total spin-spin coupling tensor J (Hz): + 10.4059 0.1069 0.1089 + 0.0736 8.8540 -0.2013 + 0.0852 -0.2002 9.0226 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -3.332 -0.933 3.823 iso= -0.148 + J[18,19](PSO) 2.390 0.497 -2.880 iso= 0.003 + J[18,19](FC) 9.516 9.516 9.516 iso= 9.516 + J[18,19](SD) 0.089 -0.092 0.173 iso= 0.057 + J[18,19](SD/FC) 0.048 0.168 -0.215 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 8.711 9.155 10.416 iso= 9.428 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 12 H 13 H 14 H 15 H 16 H 17 H + 12 H 0.000 2.220 -0.080 0.000 0.000 0.000 + 13 H 2.220 0.000 17.009 0.304 0.000 0.000 + 14 H -0.080 17.009 0.000 -0.368 0.095 0.000 + 15 H 0.000 0.304 -0.368 0.000 8.721 0.231 + 16 H 0.000 0.000 0.095 8.721 0.000 0.399 + 17 H 0.000 0.000 0.000 0.231 0.399 0.000 + 18 H 0.000 0.045 0.000 0.000 3.248 -0.230 + 19 H 0.000 -0.188 -0.465 2.550 0.000 0.000 + 18 H 19 H + 12 H 0.000 0.000 + 13 H 0.045 -0.188 + 14 H 0.000 -0.465 + 15 H 0.000 2.550 + 16 H 3.248 0.000 + 17 H -0.230 0.000 + 18 H 0.000 9.428 + 19 H 9.428 0.000 + +NMR spin-spin coupling calculation done in 3.3 sec + +Maximum memory used throughout the entire PROP-calculation: 188.9 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 + + +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.7019 + +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 ... 180.731 sec (= 3.012 min) +Startup calculation ... 10.474 sec (= 0.175 min) 5.8 % +SCF iterations ... 103.623 sec (= 1.727 min) 57.3 % +Property integrals ... 5.192 sec (= 0.087 min) 2.9 % +SCF Response ... 57.028 sec (= 0.950 min) 31.6 % +Property calculations ... 4.414 sec (= 0.074 min) 2.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 1 seconds 654 msec diff --git a/Vanilla/p-Coumaricacid/output b/Vanilla/p-Coumaricacid/output new file mode 100644 index 0000000..058b279 --- /dev/null +++ b/Vanilla/p-Coumaricacid/output @@ -0,0 +1,85 @@ +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 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 20 + +Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 6 ... ... 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 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 8 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 12 5.66 1.00 + 12 5.63 1.00 + 13 6.32 1.00 + 13 6.29 1.00 + 13 6.11 1.00 + 13 6.08 1.00 + 14 7.67 1.00 + 14 7.46 3.00 + 15 7.51 4.00 + 15 7.48 2.00 + 15 7.42 2.00 + 15 7.40 4.00 + 16 6.66 2.00 + 16 6.63 4.00 + 16 6.60 4.00 + 16 6.57 2.00 + 17 4.57 1.00 + 18 6.69 2.00 + 18 6.54 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 171.61 1.00 + 3 117.18 1.00 + 4 149.67 1.00 + 5 132.76 1.00 + 6 135.75 4.00 + 7 118.65 4.00 + 8 166.09 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 183.4896 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 64.35 5.00 + 2 284.63 5.00 + 9 0.00 5.00 + +----------------------------------------------------- +Total time ... 0.012 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +