diff --git a/Vanilla/Benzaldehyd/orca.nmrspec b/Vanilla/Benzaldehyd/orca.nmrspec new file mode 100644 index 0000000..bfea990 --- /dev/null +++ b/Vanilla/Benzaldehyd/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 {3 7} end +2 {4 6} end +3 {9 13} end +4 {10 12} end +end #end equiv nucl block +END #essential end of input diff --git a/Vanilla/Benzaldehyd/orca_nmr.out b/Vanilla/Benzaldehyd/orca_nmr.out new file mode 100644 index 0000000..b0f3244 --- /dev/null +++ b/Vanilla/Benzaldehyd/orca_nmr.out @@ -0,0 +1,2359 @@ + + ***************** + * 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 11:50:45 2026 + * Host name: algochem-pc1 + * Process ID: 18346 + * Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd + *********************************** + + + +*************************************** +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 2.930846 1.238858 -0.500156 + C 2.324808 0.186714 -0.388446 + C 0.864306 0.071582 -0.144482 + C 0.265356 -1.198621 -0.032167 + C -1.112765 -1.309004 0.198142 + C -1.893715 -0.147326 0.316410 + C -1.299883 1.124331 0.204973 + C 0.074678 1.235288 -0.024772 + H 2.859307 -0.809543 -0.467104 + H 0.891261 -2.101314 -0.127313 + H -1.581591 -2.300786 0.285990 + H -2.976429 -0.231994 0.497292 + H -1.919245 2.029414 0.299024 + H 0.573067 2.212399 -0.117394 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.538496 2.341102 -0.945158 + 1 C 6.0000 0 12.011 4.393250 0.352838 -0.734057 + 2 C 6.0000 0 12.011 1.633302 0.135270 -0.273031 + 3 C 6.0000 0 12.011 0.501450 -2.265065 -0.060787 + 4 C 6.0000 0 12.011 -2.102821 -2.473659 0.374434 + 5 C 6.0000 0 12.011 -3.578603 -0.278406 0.597928 + 6 C 6.0000 0 12.011 -2.456423 2.124678 0.387343 + 7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812 + 8 H 1.0000 0 1.008 5.403307 -1.529815 -0.882699 + 9 H 1.0000 0 1.008 1.684239 -3.970908 -0.240587 + 10 H 1.0000 0 1.008 -2.988774 -4.347855 0.540443 + 11 H 1.0000 0 1.008 -5.624636 -0.438405 0.939746 + 12 H 1.0000 0 1.008 -3.626847 3.835037 0.565073 + 13 H 1.0000 0 1.008 1.082940 4.180828 -0.221843 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.219331037200 0.00000000 0.00000000 + C 2 1 0 1.485207023524 124.79882444 0.00000000 + C 3 2 1 1.408819159060 120.07007522 179.97721911 + C 4 3 2 1.401586291604 120.14118364 179.99587253 + C 5 4 3 1.404765460142 119.69141391 0.00000000 + C 6 5 4 1.407894234253 120.38352614 0.00000000 + C 7 6 5 1.398038684585 119.96015500 0.00000000 + H 2 1 3 1.133315610064 121.18243009 179.98797910 + H 4 3 2 1.102571758477 119.33645045 0.00000000 + H 5 4 3 1.100521069723 120.19618349 179.99753264 + H 6 5 4 1.100979824495 119.79795130 179.99771689 + H 7 6 5 1.100740711764 119.90672734 180.00545584 + H 8 7 6 1.100779876508 121.96719650 180.00040920 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.304201726899 0.00000000 0.00000000 + C 2 1 0 2.806634526636 124.79882444 0.00000000 + C 3 2 1 2.662282382844 120.07007522 179.97721911 + C 4 3 2 2.648614244189 120.14118364 179.99587253 + C 5 4 3 2.654622002060 119.69141391 0.00000000 + C 6 5 4 2.660534528264 120.38352614 0.00000000 + C 7 6 5 2.641910238492 119.96015500 0.00000000 + H 2 1 3 2.141656126318 121.18243009 179.98797910 + H 4 3 2 2.083558666517 119.33645045 0.00000000 + H 5 4 3 2.079683426386 120.19618349 179.99753264 + H 6 5 4 2.080550347267 119.79795130 179.99771689 + H 7 6 5 2.080098489691 119.90672734 180.00545584 + H 8 7 6 2.080172500333 121.96719650 180.00040920 + +--------------------- +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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 ... 14 +Number of basis functions ... 774 +Number of shells ... 226 +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 ... 3439 + # of shells in Aux-J ... 783 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3439 + # of shells in Aux-JK ... 783 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3439 + # of shells in Aux-C ... 783 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 226 + => 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 ... 25651 +Shell pairs after pre-screening ... 21511 +Total number of primitive shell pairs ... 64693 +Primitive shell pairs kept ... 40557 + la=0 lb=0: 1870 shell pairs + la=1 lb=0: 4816 shell pairs + la=1 lb=1: 3095 shell pairs + la=2 lb=0: 2469 shell pairs + la=2 lb=1: 3164 shell pairs + la=2 lb=2: 836 shell pairs + la=3 lb=0: 1223 shell pairs + la=3 lb=1: 1543 shell pairs + la=3 lb=2: 780 shell pairs + la=3 lb=3: 197 shell pairs + la=4 lb=0: 457 shell pairs + la=4 lb=1: 578 shell pairs + la=4 lb=2: 305 shell pairs + la=4 lb=3: 146 shell pairs + la=4 lb=4: 32 shell pairs + +Checking whether 4 symmetric matrices of dimension 774 fit in memory +:Max Core in MB = 4096.00 + MB in use = 35.19 + MB left = 4060.81 + MB needed = 9.15 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792813136162 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.287e-06 +Time for diagonalization ... 0.098 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.049 sec +Total time needed ... 0.152 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 ... 70971 +Total number of batches ... 1116 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5069 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 61.6 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 .... 3439 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 56 + Basis Dimension Dim .... 774 + Nuclear Repulsion ENuc .... 318.7928131362 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 ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 55.998018397 + EX = -45.638720355 + EC = -1.842714693 + EX+EC = -47.481435048 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.5 sec +Maximum memory used throughout the entire GUESS-calculation: 58.5 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 *** + 1 -345.6029962659517309 0.00e+00 1.32e-03 4.03e-02 2.57e-01 0.700 3.1 + 2 -345.6914557031873869 -8.85e-02 8.91e-04 2.54e-02 7.35e-02 0.700 3.1 + ***Turning on AO-DIIS*** + 3 -345.7193270574791200 -2.79e-02 5.28e-04 1.35e-02 2.53e-02 0.700 3.0 + 4 -345.7384077556735633 -1.91e-02 1.20e-03 2.81e-02 1.63e-02 0.000 3.0 + 5 -345.7815493843019681 -4.31e-02 1.79e-04 3.84e-03 5.84e-03 0.000 3.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -345.7819338579719783 -3.84e-04 8.98e-05 2.14e-03 1.90e-03 3.0 + *** Restarting incremental Fock matrix formation *** + 7 -345.7819554647374503 -2.16e-05 7.52e-05 2.49e-03 3.33e-04 2.9 + 8 -345.7819463830066411 9.08e-06 1.85e-05 5.54e-04 8.42e-04 2.5 + 9 -345.7819593557458688 -1.30e-05 1.85e-05 5.41e-04 1.88e-04 2.4 + 10 -345.7819579539671508 1.40e-06 6.98e-06 1.88e-04 2.95e-04 2.3 + 11 -345.7819600291022084 -2.08e-06 6.24e-06 1.76e-04 6.48e-05 2.2 + 12 -345.7819597478073206 2.81e-07 3.50e-06 8.52e-05 1.32e-04 2.2 + 13 -345.7819601184268663 -3.71e-07 1.58e-06 3.14e-05 9.94e-06 2.1 + 14 -345.7819599456738047 1.73e-07 1.18e-06 2.76e-05 1.60e-05 2.0 + 15 -345.7819601152228302 -1.70e-07 1.84e-06 4.73e-05 2.38e-06 2.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -345.78196029194174 Eh -9409.20549 eV + +Components: +Nuclear Repulsion : 318.79281313616167 Eh 8674.79346 eV +Electronic Energy : -664.57477342810341 Eh -18083.99896 eV +One Electron Energy: -1098.45578425730673 Eh -29890.50149 eV +Two Electron Energy: 433.88101082920332 Eh 11806.50254 eV + +Virial components: +Potential Energy : -689.84887213293223 Eh -18771.74215 eV +Kinetic Energy : 344.06691184099049 Eh 9362.53665 eV +Virial Ratio : 2.00498463639463 + +DFT components: +N(Alpha) : 28.000055256635 electrons +N(Beta) : 28.000055256635 electrons +N(Total) : 56.000110513271 electrons +E(X) : -46.969484137888 Eh +E(C) : -1.851548833413 Eh +E(XC) : -48.821032971301 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.6955e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7254e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8356e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9000e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3774e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0785e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.881743 -513.7983 + 1 2.0000 -10.077067 -274.2109 + 2 2.0000 -10.019825 -272.6533 + 3 2.0000 -10.019073 -272.6328 + 4 2.0000 -10.015606 -272.5385 + 5 2.0000 -10.014937 -272.5203 + 6 2.0000 -10.014448 -272.5070 + 7 2.0000 -10.013890 -272.4918 + 8 2.0000 -0.974494 -26.5173 + 9 2.0000 -0.811722 -22.0881 + 10 2.0000 -0.719730 -19.5849 + 11 2.0000 -0.707778 -19.2596 + 12 2.0000 -0.606196 -16.4954 + 13 2.0000 -0.574374 -15.6295 + 14 2.0000 -0.530746 -14.4423 + 15 2.0000 -0.482425 -13.1274 + 16 2.0000 -0.444614 -12.0986 + 17 2.0000 -0.423581 -11.5262 + 18 2.0000 -0.402115 -10.9421 + 19 2.0000 -0.396834 -10.7984 + 20 2.0000 -0.384744 -10.4694 + 21 2.0000 -0.374590 -10.1931 + 22 2.0000 -0.336689 -9.1618 + 23 2.0000 -0.334795 -9.1102 + 24 2.0000 -0.321877 -8.7587 + 25 2.0000 -0.251208 -6.8357 + 26 2.0000 -0.248096 -6.7510 + 27 2.0000 -0.222561 -6.0562 + 28 0.0000 -0.102384 -2.7860 + 29 0.0000 -0.057176 -1.5558 + 30 0.0000 -0.011925 -0.3245 + 31 0.0000 -0.007271 -0.1978 + 32 0.0000 0.006502 0.1769 + 33 0.0000 0.018806 0.5117 + 34 0.0000 0.032014 0.8711 + 35 0.0000 0.041076 1.1177 + 36 0.0000 0.046235 1.2581 + 37 0.0000 0.055139 1.5004 + 38 0.0000 0.069053 1.8790 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.378354 + 1 C : 0.261044 + 2 C : -0.044329 + 3 C : -0.078580 + 4 C : -0.140874 + 5 C : -0.088387 + 6 C : -0.126614 + 7 C : -0.063222 + 8 H : 0.044722 + 9 H : 0.111063 + 10 H : 0.115046 + 11 H : 0.123557 + 12 H : 0.112858 + 13 H : 0.152069 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.772835 s : 3.772835 + pz : 1.326941 p : 4.556553 + px : 1.716939 + py : 1.512673 + dz2 : 0.005115 d : 0.044296 + dxz : 0.004273 + dyz : 0.011279 + dx2y2 : 0.010144 + dxy : 0.013484 + f0 : 0.000331 f : 0.004282 + f+1 : 0.000211 + f-1 : 0.000530 + f+2 : 0.000220 + f-2 : 0.000641 + f+3 : 0.001385 + f-3 : 0.000965 + g0 : 0.000027 g : 0.000388 + g+1 : 0.000016 + g-1 : 0.000048 + g+2 : 0.000019 + g-2 : 0.000046 + g+3 : 0.000055 + g-3 : 0.000003 + g+4 : 0.000082 + g-4 : 0.000093 + + 1 C s : 3.147261 s : 3.147261 + pz : 0.728679 p : 2.428510 + px : 0.866592 + py : 0.833239 + dz2 : 0.011149 d : 0.152130 + dxz : 0.022767 + dyz : 0.020411 + dx2y2 : 0.051136 + dxy : 0.046666 + f0 : 0.000946 f : 0.009936 + f+1 : 0.000574 + f-1 : 0.000618 + f+2 : 0.001036 + f-2 : 0.001526 + f+3 : 0.001343 + f-3 : 0.003893 + g0 : 0.000035 g : 0.001120 + g+1 : 0.000046 + g-1 : 0.000098 + g+2 : 0.000074 + g-2 : 0.000076 + g+3 : 0.000170 + g-3 : 0.000016 + g+4 : 0.000321 + g-4 : 0.000284 + + 2 C s : 3.328584 s : 3.328584 + pz : 0.961344 p : 2.624142 + px : 0.836450 + py : 0.826348 + dz2 : 0.005074 d : 0.080059 + dxz : 0.014216 + dyz : 0.025570 + dx2y2 : 0.027764 + dxy : 0.007435 + f0 : 0.001558 f : 0.010857 + f+1 : 0.000952 + f-1 : 0.000826 + f+2 : 0.000563 + f-2 : 0.001217 + f+3 : 0.002226 + f-3 : 0.003516 + g0 : 0.000026 g : 0.000686 + g+1 : 0.000031 + g-1 : 0.000047 + g+2 : 0.000040 + g-2 : 0.000045 + g+3 : 0.000123 + g-3 : 0.000013 + g+4 : 0.000185 + g-4 : 0.000175 + + 3 C s : 3.197767 s : 3.197767 + pz : 0.919575 p : 2.792027 + px : 0.917053 + py : 0.955399 + dz2 : 0.006306 d : 0.079335 + dxz : 0.018184 + dyz : 0.012960 + dx2y2 : 0.011597 + dxy : 0.030289 + f0 : 0.001074 f : 0.008866 + f+1 : 0.000906 + f-1 : 0.000919 + f+2 : 0.001066 + f-2 : 0.000615 + f+3 : 0.001674 + f-3 : 0.002613 + g0 : 0.000025 g : 0.000585 + g+1 : 0.000035 + g-1 : 0.000034 + g+2 : 0.000048 + g-2 : 0.000033 + g+3 : 0.000092 + g-3 : 0.000013 + g+4 : 0.000154 + g-4 : 0.000150 + + 4 C s : 3.202135 s : 3.202135 + pz : 0.946546 p : 2.852847 + px : 0.917105 + py : 0.989196 + dz2 : 0.006584 d : 0.076483 + dxz : 0.018488 + dyz : 0.010575 + dx2y2 : 0.017697 + dxy : 0.023140 + f0 : 0.001107 f : 0.008813 + f+1 : 0.000965 + f-1 : 0.000913 + f+2 : 0.000839 + f-2 : 0.000757 + f+3 : 0.001570 + f-3 : 0.002661 + g0 : 0.000024 g : 0.000595 + g+1 : 0.000036 + g-1 : 0.000031 + g+2 : 0.000045 + g-2 : 0.000038 + g+3 : 0.000096 + g-3 : 0.000013 + g+4 : 0.000142 + g-4 : 0.000170 + + 5 C s : 3.209533 s : 3.209533 + pz : 0.918779 p : 2.798352 + px : 1.007895 + py : 0.871678 + dz2 : 0.005448 d : 0.071242 + dxz : 0.007801 + dyz : 0.023314 + dx2y2 : 0.020941 + dxy : 0.013738 + f0 : 0.001154 f : 0.008672 + f+1 : 0.000854 + f-1 : 0.000804 + f+2 : 0.000441 + f-2 : 0.001172 + f+3 : 0.001556 + f-3 : 0.002691 + g0 : 0.000023 g : 0.000587 + g+1 : 0.000027 + g-1 : 0.000046 + g+2 : 0.000030 + g-2 : 0.000044 + g+3 : 0.000096 + g-3 : 0.000008 + g+4 : 0.000168 + g-4 : 0.000145 + + 6 C s : 3.200531 s : 3.200531 + pz : 0.940307 p : 2.842685 + px : 0.928330 + py : 0.974047 + dz2 : 0.006383 d : 0.073984 + dxz : 0.014379 + dyz : 0.012625 + dx2y2 : 0.012918 + dxy : 0.027680 + f0 : 0.001098 f : 0.008817 + f+1 : 0.000964 + f-1 : 0.000883 + f+2 : 0.001045 + f-2 : 0.000552 + f+3 : 0.001603 + f-3 : 0.002672 + g0 : 0.000024 g : 0.000597 + g+1 : 0.000034 + g-1 : 0.000033 + g+2 : 0.000050 + g-2 : 0.000033 + g+3 : 0.000095 + g-3 : 0.000014 + g+4 : 0.000158 + g-4 : 0.000155 + + 7 C s : 3.215981 s : 3.215981 + pz : 0.898200 p : 2.757220 + px : 0.878281 + py : 0.980739 + dz2 : 0.006251 d : 0.080487 + dxz : 0.019300 + dyz : 0.010957 + dx2y2 : 0.012577 + dxy : 0.031401 + f0 : 0.001031 f : 0.008941 + f+1 : 0.000891 + f-1 : 0.000931 + f+2 : 0.000841 + f-2 : 0.000838 + f+3 : 0.001632 + f-3 : 0.002778 + g0 : 0.000025 g : 0.000594 + g+1 : 0.000038 + g-1 : 0.000030 + g+2 : 0.000044 + g-2 : 0.000040 + g+3 : 0.000093 + g-3 : 0.000013 + g+4 : 0.000141 + g-4 : 0.000170 + + 8 H s : 0.916457 s : 0.916457 + pz : 0.008912 p : 0.034805 + px : 0.012095 + py : 0.013799 + dz2 : 0.000403 d : 0.003954 + dxz : 0.000321 + dyz : 0.000918 + dx2y2 : 0.000858 + dxy : 0.001454 + f0 : 0.000001 f : 0.000061 + f+1 : 0.000005 + f-1 : 0.000016 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000044 + f-3 : -0.000007 + + 9 H s : 0.835816 s : 0.835816 + pz : 0.016380 p : 0.047866 + px : 0.015686 + py : 0.015800 + dz2 : 0.000658 d : 0.005173 + dxz : 0.000428 + dyz : 0.000877 + dx2y2 : 0.001615 + dxy : 0.001596 + f0 : 0.000002 f : 0.000082 + f+1 : 0.000010 + f-1 : 0.000021 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000050 + f-3 : -0.000003 + + 10 H s : 0.833467 s : 0.833467 + pz : 0.016859 p : 0.046404 + px : 0.011774 + py : 0.017771 + dz2 : 0.000661 d : 0.005002 + dxz : 0.000273 + dyz : 0.001038 + dx2y2 : 0.001525 + dxy : 0.001506 + f0 : 0.000002 f : 0.000080 + f+1 : 0.000006 + f-1 : 0.000026 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000051 + f-3 : -0.000005 + + 11 H s : 0.825808 s : 0.825808 + pz : 0.016430 p : 0.045496 + px : 0.019033 + py : 0.010033 + dz2 : 0.000680 d : 0.005060 + dxz : 0.001265 + dyz : 0.000083 + dx2y2 : 0.001499 + dxy : 0.001534 + f0 : 0.000005 f : 0.000080 + f+1 : 0.000025 + f-1 : -0.000000 + f+2 : 0.000007 + f-2 : -0.000000 + f+3 : 0.000048 + f-3 : -0.000005 + + 12 H s : 0.835269 s : 0.835269 + pz : 0.016531 p : 0.046727 + px : 0.013304 + py : 0.016892 + dz2 : 0.000668 d : 0.005066 + dxz : 0.000451 + dyz : 0.000874 + dx2y2 : 0.001537 + dxy : 0.001535 + f0 : 0.000002 f : 0.000080 + f+1 : 0.000010 + f-1 : 0.000021 + f+2 : 0.000000 + f-2 : 0.000001 + f+3 : 0.000052 + f-3 : -0.000005 + + 13 H s : 0.794847 s : 0.794847 + pz : 0.014246 p : 0.047760 + px : 0.016663 + py : 0.016852 + dz2 : 0.000664 d : 0.005242 + dxz : 0.000351 + dyz : 0.000960 + dx2y2 : 0.001688 + dxy : 0.001578 + f0 : 0.000001 f : 0.000082 + f+1 : 0.000007 + f-1 : 0.000025 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000054 + f-3 : -0.000007 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.264724 + 1 C : -0.229789 + 2 C : -0.107298 + 3 C : 0.099292 + 4 C : 0.086140 + 5 C : 0.095519 + 6 C : 0.089821 + 7 C : 0.113168 + 8 H : -0.072506 + 9 H : -0.066711 + 10 H : -0.070997 + 11 H : -0.069026 + 12 H : -0.070035 + 13 H : -0.062302 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.253478 s : 3.253478 + pz : 1.219638 p : 4.306867 + px : 1.561194 + py : 1.526035 + dz2 : 0.015693 d : 0.154400 + dxz : 0.008464 + dyz : 0.019474 + dx2y2 : 0.059324 + dxy : 0.051445 + f0 : 0.001212 f : 0.018684 + f+1 : 0.000988 + f-1 : 0.002040 + f+2 : 0.000560 + f-2 : 0.001901 + f+3 : 0.004596 + f-3 : 0.007388 + g0 : 0.000097 g : 0.001846 + g+1 : 0.000058 + g-1 : 0.000143 + g+2 : 0.000114 + g-2 : 0.000179 + g+3 : 0.000168 + g-3 : 0.000027 + g+4 : 0.000600 + g-4 : 0.000462 + + 1 C s : 2.592140 s : 2.592140 + pz : 0.656576 p : 2.625090 + px : 0.969224 + py : 0.999290 + dz2 : 0.073306 d : 0.877807 + dxz : 0.098665 + dyz : 0.079499 + dx2y2 : 0.331328 + dxy : 0.295010 + f0 : 0.006639 f : 0.123694 + f+1 : 0.006412 + f-1 : 0.011418 + f+2 : 0.009991 + f-2 : 0.014323 + f+3 : 0.025312 + f-3 : 0.049600 + g0 : 0.000568 g : 0.011058 + g+1 : 0.000625 + g-1 : 0.001352 + g+2 : 0.001099 + g-2 : 0.001264 + g+3 : 0.000930 + g-3 : 0.000200 + g+4 : 0.002714 + g-4 : 0.002305 + + 2 C s : 2.557875 s : 2.557875 + pz : 0.802953 p : 2.800876 + px : 0.984027 + py : 1.013896 + dz2 : 0.061400 d : 0.675265 + dxz : 0.066214 + dyz : 0.105682 + dx2y2 : 0.239435 + dxy : 0.202533 + f0 : 0.004494 f : 0.069944 + f+1 : 0.004930 + f-1 : 0.005194 + f+2 : 0.004830 + f-2 : 0.009958 + f+3 : 0.013209 + f-3 : 0.027329 + g0 : 0.000149 g : 0.003338 + g+1 : 0.000229 + g-1 : 0.000418 + g+2 : 0.000375 + g-2 : 0.000397 + g+3 : 0.000285 + g-3 : 0.000083 + g+4 : 0.000746 + g-4 : 0.000655 + + 3 C s : 2.550815 s : 2.550815 + pz : 0.760460 p : 2.744242 + px : 0.997364 + py : 0.986418 + dz2 : 0.048792 d : 0.545907 + dxz : 0.078192 + dyz : 0.052451 + dx2y2 : 0.155461 + dxy : 0.211011 + f0 : 0.002796 f : 0.056838 + f+1 : 0.004646 + f-1 : 0.004453 + f+2 : 0.008497 + f-2 : 0.004484 + f+3 : 0.012292 + f-3 : 0.019669 + g0 : 0.000186 g : 0.002907 + g+1 : 0.000300 + g-1 : 0.000286 + g+2 : 0.000375 + g-2 : 0.000396 + g+3 : 0.000182 + g-3 : 0.000080 + g+4 : 0.000590 + g-4 : 0.000512 + + 4 C s : 2.555309 s : 2.555309 + pz : 0.782318 p : 2.761609 + px : 0.992720 + py : 0.986572 + dz2 : 0.047009 d : 0.538532 + dxz : 0.081046 + dyz : 0.040687 + dx2y2 : 0.177384 + dxy : 0.192405 + f0 : 0.002756 f : 0.055539 + f+1 : 0.004575 + f-1 : 0.004430 + f+2 : 0.006542 + f-2 : 0.005739 + f+3 : 0.011754 + f-3 : 0.019743 + g0 : 0.000180 g : 0.002871 + g+1 : 0.000303 + g-1 : 0.000260 + g+2 : 0.000395 + g-2 : 0.000379 + g+3 : 0.000178 + g-3 : 0.000084 + g+4 : 0.000362 + g-4 : 0.000731 + + 5 C s : 2.557667 s : 2.557667 + pz : 0.760099 p : 2.744116 + px : 0.977064 + py : 1.006952 + dz2 : 0.044130 d : 0.544482 + dxz : 0.028479 + dyz : 0.102034 + dx2y2 : 0.217660 + dxy : 0.152179 + f0 : 0.003016 f : 0.055375 + f+1 : 0.003640 + f-1 : 0.004821 + f+2 : 0.003251 + f-2 : 0.009267 + f+3 : 0.011597 + f-3 : 0.019783 + g0 : 0.000138 g : 0.002841 + g+1 : 0.000223 + g-1 : 0.000412 + g+2 : 0.000368 + g-2 : 0.000381 + g+3 : 0.000194 + g-3 : 0.000040 + g+4 : 0.000706 + g-4 : 0.000380 + + 6 C s : 2.555426 s : 2.555426 + pz : 0.777790 p : 2.758159 + px : 0.992942 + py : 0.987426 + dz2 : 0.046613 d : 0.538187 + dxz : 0.070624 + dyz : 0.050464 + dx2y2 : 0.157552 + dxy : 0.212934 + f0 : 0.002761 f : 0.055538 + f+1 : 0.004557 + f-1 : 0.004385 + f+2 : 0.008067 + f-2 : 0.004165 + f+3 : 0.011826 + f-3 : 0.019777 + g0 : 0.000178 g : 0.002868 + g+1 : 0.000281 + g-1 : 0.000281 + g+2 : 0.000383 + g-2 : 0.000388 + g+3 : 0.000176 + g-3 : 0.000085 + g+4 : 0.000565 + g-4 : 0.000531 + + 7 C s : 2.550504 s : 2.550504 + pz : 0.748522 p : 2.735750 + px : 1.000654 + py : 0.986575 + dz2 : 0.048617 d : 0.540898 + dxz : 0.084801 + dyz : 0.041890 + dx2y2 : 0.169609 + dxy : 0.195981 + f0 : 0.002830 f : 0.056766 + f+1 : 0.004729 + f-1 : 0.004354 + f+2 : 0.006595 + f-2 : 0.006234 + f+3 : 0.011964 + f-3 : 0.020059 + g0 : 0.000186 g : 0.002914 + g+1 : 0.000321 + g-1 : 0.000254 + g+2 : 0.000376 + g-2 : 0.000393 + g+3 : 0.000184 + g-3 : 0.000090 + g+4 : 0.000397 + g-4 : 0.000712 + + 8 H s : 0.805059 s : 0.805059 + pz : 0.038199 p : 0.211201 + px : 0.061427 + py : 0.111574 + dz2 : 0.005709 d : 0.054833 + dxz : 0.002872 + dyz : 0.010925 + dx2y2 : 0.017416 + dxy : 0.017911 + f0 : 0.000125 f : 0.001413 + f+1 : 0.000063 + f-1 : 0.000160 + f+2 : 0.000104 + f-2 : 0.000139 + f+3 : 0.000374 + f-3 : 0.000448 + + 9 H s : 0.770936 s : 0.770936 + pz : 0.061971 p : 0.231587 + px : 0.074260 + py : 0.095356 + dz2 : 0.005724 d : 0.062511 + dxz : 0.006135 + dyz : 0.012291 + dx2y2 : 0.021139 + dxy : 0.017223 + f0 : 0.000181 f : 0.001677 + f+1 : 0.000091 + f-1 : 0.000155 + f+2 : 0.000054 + f-2 : 0.000284 + f+3 : 0.000366 + f-3 : 0.000547 + + 10 H s : 0.776104 s : 0.776104 + pz : 0.063556 p : 0.230458 + px : 0.062129 + py : 0.104772 + dz2 : 0.005679 d : 0.062746 + dxz : 0.003633 + dyz : 0.015282 + dx2y2 : 0.019585 + dxy : 0.018567 + f0 : 0.000189 f : 0.001689 + f+1 : 0.000066 + f-1 : 0.000178 + f+2 : 0.000141 + f-2 : 0.000204 + f+3 : 0.000368 + f-3 : 0.000543 + + 11 H s : 0.775780 s : 0.775780 + pz : 0.062643 p : 0.229080 + px : 0.116408 + py : 0.050028 + dz2 : 0.006116 d : 0.062487 + dxz : 0.017823 + dyz : 0.000781 + dx2y2 : 0.016615 + dxy : 0.021152 + f0 : 0.000166 f : 0.001680 + f+1 : 0.000239 + f-1 : 0.000029 + f+2 : 0.000309 + f-2 : 0.000052 + f+3 : 0.000357 + f-3 : 0.000528 + + 12 H s : 0.775962 s : 0.775962 + pz : 0.062647 p : 0.229722 + px : 0.071481 + py : 0.095594 + dz2 : 0.005704 d : 0.062666 + dxz : 0.006131 + dyz : 0.012634 + dx2y2 : 0.020884 + dxy : 0.017313 + f0 : 0.000186 f : 0.001685 + f+1 : 0.000090 + f-1 : 0.000155 + f+2 : 0.000056 + f-2 : 0.000287 + f+3 : 0.000368 + f-3 : 0.000543 + + 13 H s : 0.764081 s : 0.764081 + pz : 0.057747 p : 0.233632 + px : 0.071729 + py : 0.104155 + dz2 : 0.005782 d : 0.062902 + dxz : 0.004174 + dyz : 0.014141 + dx2y2 : 0.020520 + dxy : 0.018286 + f0 : 0.000179 f : 0.001687 + f+1 : 0.000071 + f-1 : 0.000179 + f+2 : 0.000119 + f-2 : 0.000217 + f+3 : 0.000368 + f-3 : 0.000554 + + + + ***************************** + * 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 8.3784 8.0000 -0.3784 2.1204 2.1204 0.0000 + 1 C 5.7390 6.0000 0.2610 3.9792 3.9792 0.0000 + 2 C 6.0443 6.0000 -0.0443 3.6461 3.6461 0.0000 + 3 C 6.0786 6.0000 -0.0786 3.8862 3.8862 0.0000 + 4 C 6.1409 6.0000 -0.1409 3.9377 3.9377 0.0000 + 5 C 6.0884 6.0000 -0.0884 3.8689 3.8689 -0.0000 + 6 C 6.1266 6.0000 -0.1266 3.9098 3.9098 -0.0000 + 7 C 6.0632 6.0000 -0.0632 3.8114 3.8114 -0.0000 + 8 H 0.9553 1.0000 0.0447 1.0040 1.0040 0.0000 + 9 H 0.8889 1.0000 0.1111 1.0197 1.0197 0.0000 + 10 H 0.8850 1.0000 0.1150 1.0161 1.0161 0.0000 + 11 H 0.8764 1.0000 0.1236 1.0129 1.0129 -0.0000 + 12 H 0.8871 1.0000 0.1129 1.0231 1.0231 -0.0000 + 13 H 0.8479 1.0000 0.1521 1.0004 1.0004 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.9831 B( 1-C , 2-C ) : 0.9817 B( 1-C , 8-H ) : 0.9818 +B( 2-C , 3-C ) : 1.2933 B( 2-C , 7-C ) : 1.2741 B( 3-C , 4-C ) : 1.4046 +B( 3-C , 9-H ) : 1.0150 B( 4-C , 5-C ) : 1.3701 B( 4-C , 10-H ) : 1.0135 +B( 5-C , 6-C ) : 1.3439 B( 5-C , 11-H ) : 1.0129 B( 6-C , 7-C ) : 1.4106 +B( 6-C , 12-H ) : 1.0162 B( 7-C , 13-H ) : 1.0059 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 41 sec + +Total time .... 41.381 sec +Sum of individual times .... 39.686 sec ( 95.9%) + +SCF preparation .... 0.568 sec ( 1.4%) +Fock matrix formation .... 35.053 sec ( 84.7%) + Startup .... 0.058 sec ( 0.2% of F) + Split-RI-J .... 21.584 sec ( 61.6% of F) + XC integration .... 14.791 sec ( 42.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.080 sec ( 7.3% of XC) + Density eval. .... 4.219 sec ( 28.5% of XC) + XC-Functional eval. .... 0.117 sec ( 0.8% of XC) + XC-Potential eval. .... 7.473 sec ( 50.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.313 sec ( 0.8%) +Total Energy calculation .... 0.126 sec ( 0.3%) +Population analysis .... 0.159 sec ( 0.4%) +Orbital Transformation .... 0.433 sec ( 1.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.661 sec ( 4.0%) +SOSCF solution .... 1.372 sec ( 3.3%) +Finished LeanSCF after 41.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 73.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 14 +Number of basis functions ... 774 +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 ( 14 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.6301, 0.3234, -0.1081) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.1 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 12.2 sec) + DFT XC-terms ... done ( 22.6 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 28 NV= 746 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.5 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 3.7 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 39.7 sec) + + +Property integrals calculated in 39.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 151.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -345.781960291942 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 14 +Number of basis functions ... 774 +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 ... 0.630086 0.323446 -0.108109 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 42 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 ... 774 +Dimension of the CPSCF-problem ... 20888 +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 = 1.0131e-01 ( 0.7 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.4694e-03 ( 1.2 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.8538e-05 ( 1.3 sec 3/ 3 done) + +CP-SCF equations solved in 3.2 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 91.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 14 +Number of basis functions ... 774 +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 ... 0.630086 0.323446 -0.108109 + +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 ( 14 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 : -345.7819602919417434 Eh +Basis : AO + X Y Z +Electronic contribution: 2.748807879 1.327189159 -0.470676939 +Nuclear contribution : -3.858951481 -2.075203535 0.663069835 + ----------------------------------------- +Total Dipole Moment : -1.110143602 -0.748014375 0.192392896 + ----------------------------------------- +Magnitude (a.u.) : 1.352390236 +Magnitude (Debye) : 3.437502797 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.172144 0.051553 0.039672 +Rotational constants in MHz : 5160.752785 1545.532266 1189.348489 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.281361 0.432519 0.000225 +x,y,z [Debye]: -3.256962 1.099375 0.000573 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.2 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 406.094 8.739 -3.813 + 13.356 414.403 -2.538 + -3.871 -1.779 384.375 + +Paramagnetic contribution to the shielding tensor (ppm): + -932.667 -270.528 154.990 + -202.251 -1134.287 45.189 + 154.484 56.775 -43.791 + +Total shielding tensor (ppm): + -526.573 -261.790 151.177 + -188.895 -719.883 42.651 + 150.614 54.996 340.585 + + + Diagonalized sT*s matrix: + + sDSO 383.713 398.732 422.427 iso= 401.624 + sPSO -17.513 -790.042 -1303.189 iso= -703.581 + --------------- --------------- --------------- + Total 366.200 -391.310 -880.762 iso= -301.957 + + Orientation: + X 0.1633424 0.8253174 0.5405279 + Y 0.0104731 -0.5493061 0.8355556 + Z 0.9865138 -0.1308207 -0.0983686 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.890 8.191 -7.596 + 7.563 255.394 -1.689 + -7.588 -1.795 214.994 + +Paramagnetic contribution to the shielding tensor (ppm): + -321.812 29.790 29.265 + 35.690 -304.804 -4.258 + 29.261 -3.238 -148.755 + +Total shielding tensor (ppm): + -62.923 37.981 21.669 + 43.253 -49.410 -5.948 + 21.674 -5.033 66.239 + + + Diagonalized sT*s matrix: + + sDSO 264.993 213.714 250.571 iso= 243.093 + sPSO -281.134 -143.924 -350.313 iso= -258.457 + --------------- --------------- --------------- + Total -16.141 69.790 -99.742 iso= -15.364 + + Orientation: + X 0.6031764 -0.1643506 -0.7804916 + Y 0.7900490 -0.0112890 0.6129397 + Z -0.1095480 -0.9863374 0.1230358 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.106 1.404 -4.214 + 1.435 261.528 -0.474 + -4.234 -0.464 238.559 + +Paramagnetic contribution to the shielding tensor (ppm): + -305.397 -9.742 37.861 + -8.750 -258.469 3.259 + 37.886 3.381 -84.541 + +Total shielding tensor (ppm): + -42.291 -8.339 33.647 + -7.315 3.059 2.785 + 33.652 2.917 154.018 + + + Diagonalized sT*s matrix: + + sDSO 261.109 264.233 237.850 iso= 254.398 + sPSO -256.788 -313.409 -78.209 iso= -216.135 + --------------- --------------- --------------- + Total 4.321 -49.176 159.641 iso= 38.262 + + Orientation: + X 0.1655596 0.9724589 0.1640541 + Y -0.9860376 0.1662429 0.0096530 + Z -0.0178856 -0.1633616 0.9864041 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.116 5.289 -4.650 + 2.336 260.184 -0.605 + -4.636 -1.089 239.268 + +Paramagnetic contribution to the shielding tensor (ppm): + -271.551 39.210 32.766 + 23.648 -294.072 -1.726 + 32.936 -4.304 -77.585 + +Total shielding tensor (ppm): + -5.435 44.500 28.116 + 25.985 -33.889 -2.331 + 28.300 -5.393 161.683 + + + Diagonalized sT*s matrix: + + sDSO 268.685 258.397 238.486 iso= 255.189 + sPSO -256.317 -314.740 -72.151 iso= -214.403 + --------------- --------------- --------------- + Total 12.368 -56.343 166.334 iso= 40.786 + + Orientation: + X 0.8995345 0.4048999 0.1639932 + Y 0.4089339 -0.9125102 0.0099094 + Z -0.1536578 -0.0581485 0.9864117 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.449 -3.433 -4.797 + -4.895 263.166 0.558 + -4.795 0.308 238.195 + +Paramagnetic contribution to the shielding tensor (ppm): + -245.927 -31.943 29.526 + -33.240 -307.555 7.901 + 29.560 7.695 -75.231 + +Total shielding tensor (ppm): + 20.522 -35.376 24.729 + -38.135 -44.389 8.458 + 24.765 8.003 162.964 + + + Diagonalized sT*s matrix: + + sDSO 269.816 260.593 237.401 iso= 255.937 + sPSO -235.740 -322.732 -70.239 iso= -209.571 + --------------- --------------- --------------- + Total 34.075 -62.139 167.161 iso= 46.366 + + Orientation: + X 0.8686617 -0.4674665 0.1640180 + Y -0.4753106 -0.8797623 0.0099054 + Z -0.1396664 0.0865639 0.9864076 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.982 -0.427 -3.750 + -0.661 269.638 -0.220 + -3.713 -0.243 237.029 + +Paramagnetic contribution to the shielding tensor (ppm): + -322.340 -6.019 41.801 + -7.744 -243.271 2.997 + 41.804 2.682 -78.282 + +Total shielding tensor (ppm): + -63.359 -6.446 38.051 + -8.405 26.367 2.776 + 38.092 2.439 158.746 + + + Diagonalized sT*s matrix: + + sDSO 269.665 259.574 236.409 iso= 255.216 + sPSO -242.741 -329.848 -71.305 iso= -214.631 + --------------- --------------- --------------- + Total 26.924 -70.274 165.104 iso= 40.585 + + Orientation: + X 0.0578885 0.9847327 0.1641657 + Y -0.9983230 0.0570651 0.0097310 + Z 0.0002143 -0.1644537 0.9863848 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.284 4.521 -4.522 + 4.842 264.181 -1.060 + -4.547 -0.969 239.141 + +Paramagnetic contribution to the shielding tensor (ppm): + -256.841 36.981 30.575 + 39.486 -297.367 -4.314 + 30.568 -3.929 -75.839 + +Total shielding tensor (ppm): + 8.443 41.502 26.053 + 44.328 -33.186 -5.374 + 26.021 -4.898 163.302 + + + Diagonalized sT*s matrix: + + sDSO 269.957 260.274 238.375 iso= 256.202 + sPSO -237.644 -321.609 -70.794 iso= -210.016 + --------------- --------------- --------------- + Total 32.313 -61.335 167.581 iso= 46.186 + + Orientation: + X 0.7959438 0.5827269 0.1640208 + Y 0.5893751 -0.8077994 0.0098579 + Z -0.1382404 -0.0888234 0.9864076 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.061 -4.782 -4.668 + -0.839 257.669 -0.026 + -4.717 0.614 241.490 + +Paramagnetic contribution to the shielding tensor (ppm): + -252.913 -24.577 31.827 + -18.389 -306.132 5.484 + 31.768 6.527 -68.334 + +Total shielding tensor (ppm): + 16.148 -29.358 27.158 + -19.228 -48.463 5.457 + 27.051 7.141 173.156 + + + Diagonalized sT*s matrix: + + sDSO 270.459 257.049 240.711 iso= 256.073 + sPSO -251.250 -313.143 -62.986 iso= -209.126 + --------------- --------------- --------------- + Total 19.209 -56.093 177.725 iso= 46.947 + + Orientation: + X 0.9648770 -0.2052458 0.1639711 + Y -0.2096534 -0.9777261 0.0098528 + Z -0.1582965 0.0438839 0.9864159 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.381 -5.770 -2.740 + -5.999 35.226 0.772 + -2.739 0.736 13.992 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.569 7.539 2.003 + 4.550 -13.790 -0.560 + 2.043 -1.055 4.628 + +Total shielding tensor (ppm): + 22.812 1.769 -0.736 + -1.449 21.436 0.212 + -0.696 -0.320 18.620 + + + Diagonalized sT*s matrix: + + sDSO 13.544 36.847 29.208 iso= 26.533 + sPSO 4.957 -15.426 -6.261 iso= -5.577 + --------------- --------------- --------------- + Total 18.501 21.420 22.947 iso= 20.956 + + Orientation: + X 0.1636282 -0.1455160 -0.9757310 + Y 0.0093311 0.9892455 -0.1459667 + Z 0.9864780 0.0147796 0.1632263 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.305 -5.895 -1.119 + -7.137 37.670 1.063 + -1.113 0.860 25.400 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.917 8.029 0.391 + 8.359 -13.933 -1.293 + 0.391 -1.243 -4.138 + +Total shielding tensor (ppm): + 25.388 2.135 -0.728 + 1.223 23.738 -0.229 + -0.722 -0.383 21.262 + + + Diagonalized sT*s matrix: + + sDSO 25.223 42.129 28.023 iso= 31.792 + sPSO -4.085 -19.427 -1.476 iso= -8.329 + --------------- --------------- --------------- + Total 21.138 22.702 26.547 iso= 23.463 + + Orientation: + X 0.1642323 0.5213135 0.8374127 + Y 0.0100753 -0.8497821 0.5270379 + Z 0.9863702 -0.0781195 -0.1448140 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.683 6.404 -1.616 + 6.320 40.204 -1.249 + -1.620 -1.260 20.630 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.546 -7.694 0.694 + -7.827 -16.184 1.463 + 0.702 1.441 0.045 + +Total shielding tensor (ppm): + 26.137 -1.290 -0.922 + -1.507 24.020 0.214 + -0.918 0.181 20.675 + + + Diagonalized sT*s matrix: + + sDSO 20.348 43.345 26.824 iso= 30.172 + sPSO 0.176 -20.002 0.141 iso= -6.562 + --------------- --------------- --------------- + Total 20.524 23.343 26.964 iso= 23.610 + + Orientation: + X 0.1641357 -0.4231083 0.8910886 + Y 0.0100365 -0.9025768 -0.4304119 + Z 0.9863867 0.0795894 -0.1438986 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.366 1.162 -3.972 + 1.277 26.637 -0.292 + -3.969 -0.271 19.215 + +Paramagnetic contribution to the shielding tensor (ppm): + -19.404 -1.445 3.574 + -1.698 0.446 0.298 + 3.577 0.254 1.423 + +Total shielding tensor (ppm): + 22.962 -0.283 -0.399 + -0.421 27.083 0.006 + -0.392 -0.017 20.638 + + + Diagonalized sT*s matrix: + + sDSO 18.552 43.121 26.545 iso= 29.406 + sPSO 2.020 -20.123 0.568 iso= -5.845 + --------------- --------------- --------------- + Total 20.572 22.998 27.113 iso= 23.561 + + Orientation: + X 0.1647310 0.9825641 -0.0862064 + Y 0.0097795 0.0857690 0.9962670 + Z 0.9862901 -0.1649591 0.0045199 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.928 -7.663 -1.732 + -7.598 37.837 1.098 + -1.737 1.117 21.341 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.130 9.161 0.818 + 9.321 -13.247 -1.426 + 0.823 -1.407 -0.788 + +Total shielding tensor (ppm): + 25.799 1.498 -0.913 + 1.723 24.590 -0.328 + -0.914 -0.290 20.552 + + + Diagonalized sT*s matrix: + + sDSO 21.063 43.220 26.824 iso= 30.369 + sPSO -0.665 -19.723 0.224 iso= -6.722 + --------------- --------------- --------------- + Total 20.398 23.497 27.047 iso= 23.647 + + Orientation: + X 0.1639877 0.5470845 0.8208572 + Y 0.0096895 -0.8329754 0.5532252 + Z 0.9864148 -0.0827685 -0.1418987 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.258 4.317 -0.557 + 5.654 37.623 -1.031 + -0.565 -0.813 28.273 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.030 -5.467 -0.561 + -6.694 -14.809 1.168 + -0.555 0.971 -8.643 + +Total shielding tensor (ppm): + 26.228 -1.149 -1.118 + -1.040 22.814 0.138 + -1.120 0.159 19.629 + + + Diagonalized sT*s matrix: + + sDSO 28.171 39.819 29.164 iso= 32.385 + sPSO -8.726 -17.317 -2.440 iso= -9.494 + --------------- --------------- --------------- + Total 19.444 22.502 26.724 iso= 22.890 + + Orientation: + X 0.1642862 -0.2675449 0.9494366 + Y 0.0100510 -0.9620105 -0.2728273 + Z 0.9863615 0.0543646 -0.1553559 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 O -301.957 -868.208 + 1 C -15.364 -126.567 + 2 C 38.262 182.068 + 3 C 40.786 188.322 + 4 C 46.366 181.193 + 5 C 40.585 186.779 + 6 C 46.186 182.092 + 7 C 46.947 196.167 + 8 H 20.956 2.986 + 9 H 23.463 4.627 + 10 H 23.610 5.031 + 11 H 23.561 5.328 + 12 H 23.647 5.100 + 13 H 22.890 5.751 + + +NMR shielding tensor and spin rotation calculation done in 1.3 sec + +Maximum memory used throughout the entire PROP-calculation: 69.2 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 ... 93.141 sec (= 1.552 min) +Startup calculation ... 3.045 sec (= 0.051 min) 3.3 % +SCF iterations ... 43.269 sec (= 0.721 min) 46.5 % +Property integrals ... 40.536 sec (= 0.676 min) 43.5 % +SCF Response ... 4.233 sec (= 0.071 min) 4.5 % +Property calculations ... 2.057 sec (= 0.034 min) 2.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 33 seconds 862 msec diff --git a/Vanilla/Benzaldehyd/orca_opt.out b/Vanilla/Benzaldehyd/orca_opt.out new file mode 100644 index 0000000..d23df38 --- /dev/null +++ b/Vanilla/Benzaldehyd/orca_opt.out @@ -0,0 +1,5555 @@ + + ***************** + * 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 11:50:08 2026 + * Host name: algochem-pc1 + * Process ID: 16215 + * Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd + *********************************** + + + +*************************************** +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 .... 50 + +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 .... 63 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,O 0) 1.2600 0.902038 + 2. B(C 2,C 1) 1.4767 0.454319 + 3. B(C 3,C 2) 1.3772 0.654869 + 4. B(C 4,C 3) 1.3793 0.649749 + 5. B(C 5,C 4) 1.3812 0.645348 + 6. B(C 6,C 5) 1.3782 0.652524 + 7. B(C 7,C 2) 1.3802 0.647640 + 8. B(C 7,C 6) 1.3809 0.645952 + 9. B(H 8,C 1) 1.0809 0.372328 + 10. B(H 9,C 3) 1.0716 0.385282 + 11. B(H 10,C 4) 1.0973 0.350626 + 12. B(H 11,C 5) 1.1025 0.343946 + 13. B(H 12,C 6) 1.0891 0.361262 + 14. B(H 13,C 7) 1.0818 0.371138 + 15. A(C 2,C 1,H 8) 116.6969 0.336841 + 16. A(O 0,C 1,C 2) 119.4210 0.436221 + 17. A(O 0,C 1,H 8) 123.8821 0.376080 + 18. A(C 1,C 2,C 7) 119.6762 0.413808 + 19. A(C 1,C 2,C 3) 122.0525 0.414625 + 20. A(C 3,C 2,C 7) 118.2713 0.441832 + 21. A(C 2,C 3,H 9) 120.1676 0.360317 + 22. A(C 2,C 3,C 4) 118.8603 0.442092 + 23. A(C 4,C 3,H 9) 120.9721 0.359835 + 24. A(C 5,C 4,H 10) 121.2928 0.353711 + 25. A(C 3,C 4,H 10) 115.9178 0.354119 + 26. A(C 3,C 4,C 5) 122.7894 0.440923 + 27. A(C 4,C 5,C 6) 118.4990 0.441263 + 28. A(C 6,C 5,H 11) 120.5772 0.353222 + 29. A(C 4,C 5,H 11) 120.9238 0.352561 + 30. A(C 7,C 6,H 12) 121.9523 0.355564 + 31. A(C 5,C 6,H 12) 119.5195 0.356175 + 32. A(C 5,C 6,C 7) 118.5282 0.441337 + 33. A(C 6,C 7,H 13) 117.4042 0.357196 + 34. A(C 2,C 7,H 13) 119.5440 0.357355 + 35. A(C 2,C 7,C 6) 123.0518 0.440739 + 36. D(C 3,C 2,C 1,O 0) 179.9998 0.014065 + 37. D(C 7,C 2,C 1,O 0) -0.0003 0.014065 + 38. D(C 3,C 2,C 1,H 8) -0.0000 0.014065 + 39. D(C 7,C 2,C 1,H 8) 179.9999 0.014065 + 40. D(C 4,C 3,C 2,C 7) 0.0000 0.029891 + 41. D(H 9,C 3,C 2,C 1) -0.0001 0.029891 + 42. D(H 9,C 3,C 2,C 7) 180.0000 0.029891 + 43. D(C 4,C 3,C 2,C 1) 180.0000 0.029891 + 44. D(H 10,C 4,C 3,H 9) -0.0002 0.029393 + 45. D(H 10,C 4,C 3,C 2) 179.9998 0.029393 + 46. D(C 5,C 4,C 3,H 9) 180.0000 0.029393 + 47. D(C 5,C 4,C 3,C 2) -0.0001 0.029393 + 48. D(H 11,C 5,C 4,C 3) -180.0000 0.028969 + 49. D(C 6,C 5,C 4,H 10) -179.9998 0.028969 + 50. D(C 6,C 5,C 4,C 3) 0.0001 0.028969 + 51. D(H 11,C 5,C 4,H 10) 0.0002 0.028969 + 52. D(H 12,C 6,C 5,H 11) 0.0001 0.029663 + 53. D(H 12,C 6,C 5,C 4) -180.0000 0.029663 + 54. D(C 7,C 6,C 5,H 11) -180.0000 0.029663 + 55. D(C 7,C 6,C 5,C 4) -0.0000 0.029663 + 56. D(H 13,C 7,C 6,H 12) -0.0000 0.029027 + 57. D(C 2,C 7,C 6,H 12) 179.9999 0.029027 + 58. D(C 2,C 7,C 6,C 5) -0.0000 0.029027 + 59. D(H 13,C 7,C 2,C 3) 179.9999 0.029189 + 60. D(H 13,C 7,C 2,C 1) -0.0000 0.029189 + 61. D(H 13,C 7,C 6,C 5) -180.0000 0.029027 + 62. D(C 6,C 7,C 2,C 3) 0.0000 0.029189 + 63. D(C 6,C 7,C 2,C 1) -179.9999 0.029189 + ----------------------------------------------------------------- + +Number of atoms .... 14 +Number of degrees of freedom .... 63 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.827276 1.307298 -0.483303 + C 2.319864 0.157938 -0.387410 + C 0.869431 0.023247 -0.144833 + C 0.258481 -1.205759 -0.030928 + C -1.101226 -1.254887 0.195704 + C -1.881243 -0.121201 0.314094 + C -1.273014 1.110286 0.200617 + C 0.088421 1.155053 -0.026260 + H 2.885283 -0.759377 -0.472271 + H 0.835869 -2.104299 -0.117969 + H -1.537718 -2.258192 0.278332 + H -2.966149 -0.196315 0.495283 + H -1.872302 2.015179 0.291238 + H 0.547029 2.131028 -0.112296 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.342777 2.470435 -0.913310 + 1 C 6.0000 0 12.011 4.383908 0.298460 -0.732099 + 2 C 6.0000 0 12.011 1.642986 0.043930 -0.273695 + 3 C 6.0000 0 12.011 0.488458 -2.278554 -0.058445 + 4 C 6.0000 0 12.011 -2.081016 -2.371393 0.369827 + 5 C 6.0000 0 12.011 -3.555034 -0.229037 0.593552 + 6 C 6.0000 0 12.011 -2.405648 2.098136 0.379111 + 7 C 6.0000 0 12.011 0.167091 2.182734 -0.049624 + 8 H 1.0000 0 1.008 5.452395 -1.435015 -0.892463 + 9 H 1.0000 0 1.008 1.579563 -3.976549 -0.222929 + 10 H 1.0000 0 1.008 -2.905866 -4.267364 0.525971 + 11 H 1.0000 0 1.008 -5.605209 -0.370982 0.935949 + 12 H 1.0000 0 1.008 -3.538138 3.808136 0.550360 + 13 H 1.0000 0 1.008 1.033735 4.027059 -0.212209 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.260036037101 0.00000000 0.00000000 + C 2 1 0 1.476733271075 119.42100158 0.00000000 + C 3 2 1 1.377203688479 122.05246602 179.99975643 + C 4 3 2 1.379339968846 118.86029790 179.99999618 + C 5 4 3 1.381190305130 122.78943556 0.00000000 + C 6 5 4 1.378179878368 118.49899582 0.00000000 + C 3 2 1 1.380224980960 119.67624440 0.00000000 + H 2 1 3 1.080910192434 123.88207472 179.99977104 + H 4 3 2 1.071600284539 120.16760194 0.00000000 + H 5 4 3 1.097257296842 115.91777062 179.99976590 + H 6 5 4 1.102493807490 120.92383681 180.00004842 + H 7 6 5 1.089123323611 119.51950073 180.00004298 + H 8 3 2 1.081781258659 119.54396760 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.381123028992 0.00000000 0.00000000 + C 2 1 0 2.790621455181 119.42100158 0.00000000 + C 3 2 1 2.602537801852 122.05246602 179.99975643 + C 4 3 2 2.606574786691 118.86029790 179.99999618 + C 5 4 3 2.610071415523 122.78943556 0.00000000 + C 6 5 4 2.604382533397 118.49899582 0.00000000 + C 3 2 1 2.608247217210 119.67624440 0.00000000 + H 2 1 3 2.042624239064 123.88207472 179.99977104 + H 4 3 2 2.025031062812 120.16760194 0.00000000 + H 5 4 3 2.073515789478 115.91777062 179.99976590 + H 6 5 4 2.083411360500 120.92383681 180.00004842 + H 7 6 5 2.058144807691 119.51950073 180.00004298 + H 8 3 2 2.044270315673 119.54396760 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2101 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5755 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 758 shell pairs + la=1 lb=1: 243 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 168 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.05 + MB left = 4089.95 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 323.176153102244 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.645e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 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 ... 67547 +Total number of batches ... 1060 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4825 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.6 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 .... 458 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 56 + Basis Dimension Dim .... 142 + Nuclear Repulsion ENuc .... 323.1761531022 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 = 55.996894283 + EX = -45.693398332 + EC = -1.850879281 + EX+EC = -47.544277614 +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 ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 8.6 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 -344.7231876313285852 0.00e+00 1.52e-02 1.54e-01 2.33e-01 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.094) - skipping pre-diagonalization + Will do a full diagonalization + 2 -344.8056989777135755 -8.25e-02 8.26e-03 6.64e-02 6.04e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -344.8321719609921843 -2.65e-02 3.28e-03 1.31e-02 2.13e-02 0.700 0.1 + 4 -344.8490471649375309 -1.69e-02 5.80e-03 2.54e-02 1.66e-02 0.000 0.1 + 5 -344.8873113297914301 -3.83e-02 1.38e-03 7.87e-03 5.28e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -344.8876388675915337 -3.28e-04 5.89e-04 3.62e-03 1.86e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -344.8876630431339549 -2.42e-05 4.54e-04 3.79e-03 5.08e-04 0.1 + 8 -344.8876484278975454 1.46e-05 2.93e-04 3.44e-03 1.38e-03 0.1 + 9 -344.8876663390543058 -1.79e-05 1.59e-04 1.13e-03 1.50e-04 0.1 + 10 -344.8876650544332847 1.28e-06 8.36e-05 5.80e-04 2.16e-04 0.1 + 11 -344.8876669882099009 -1.93e-06 5.17e-05 3.29e-04 4.98e-05 0.1 + 12 -344.8876667905746558 1.98e-07 3.12e-05 2.33e-04 9.85e-05 0.1 + 13 -344.8876670699623332 -2.79e-07 1.11e-05 5.85e-05 1.18e-05 0.1 + 14 -344.8876670598825172 1.01e-08 6.23e-06 4.05e-05 1.71e-05 0.1 + 15 -344.8876670730942919 -1.32e-08 1.81e-06 1.28e-05 2.15e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -344.88766706984603 Eh -9384.87054 eV + +Components: +Nuclear Repulsion : 323.17615310224375 Eh 8794.07021 eV +Electronic Energy : -668.06382017208978 Eh -18178.94075 eV +One Electron Energy: -1106.61763669083211 Eh -30112.59679 eV +Two Electron Energy: 438.55381651874234 Eh 11933.65604 eV + +Virial components: +Potential Energy : -686.69696656362737 Eh -18685.97444 eV +Kinetic Energy : 341.80929949378134 Eh 9301.10390 eV +Virial Ratio : 2.00900609661769 + +DFT components: +N(Alpha) : 28.000013641625 electrons +N(Beta) : 28.000013641625 electrons +N(Total) : 56.000027283251 electrons +E(X) : -46.455108180095 Eh +E(C) : -1.864778146182 Eh +E(XC) : -48.319886326277 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3212e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2828e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8067e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8611e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.1450e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.4326e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.752742 -510.2881 + 1 2.0000 -9.979015 -271.5428 + 2 2.0000 -9.916320 -269.8368 + 3 2.0000 -9.913664 -269.7645 + 4 2.0000 -9.911537 -269.7066 + 5 2.0000 -9.910548 -269.6797 + 6 2.0000 -9.910144 -269.6687 + 7 2.0000 -9.906870 -269.5796 + 8 2.0000 -0.920691 -25.0533 + 9 2.0000 -0.796847 -21.6833 + 10 2.0000 -0.702018 -19.1029 + 11 2.0000 -0.684270 -18.6199 + 12 2.0000 -0.591288 -16.0898 + 13 2.0000 -0.557820 -15.1790 + 14 2.0000 -0.520582 -14.1657 + 15 2.0000 -0.478170 -13.0117 + 16 2.0000 -0.433493 -11.7959 + 17 2.0000 -0.409571 -11.1450 + 18 2.0000 -0.399847 -10.8804 + 19 2.0000 -0.380952 -10.3662 + 20 2.0000 -0.369249 -10.0478 + 21 2.0000 -0.368399 -10.0246 + 22 2.0000 -0.328465 -8.9380 + 23 2.0000 -0.326363 -8.8808 + 24 2.0000 -0.306961 -8.3528 + 25 2.0000 -0.250372 -6.8130 + 26 2.0000 -0.243027 -6.6131 + 27 2.0000 -0.209108 -5.6901 + 28 0.0000 -0.103352 -2.8124 + 29 0.0000 -0.049527 -1.3477 + 30 0.0000 -0.008527 -0.2320 + 31 0.0000 0.033482 0.9111 + 32 0.0000 0.058980 1.6049 + 33 0.0000 0.087011 2.3677 + 34 0.0000 0.092542 2.5182 + 35 0.0000 0.112272 3.0551 + 36 0.0000 0.124598 3.3905 + 37 0.0000 0.130966 3.5638 + 38 0.0000 0.192311 5.2330 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.202922 + 1 C : 0.180083 + 2 C : 0.002635 + 3 C : 0.005423 + 4 C : 0.015711 + 5 C : 0.028445 + 6 C : 0.017209 + 7 C : 0.012218 + 8 H : -0.019284 + 9 H : -0.027423 + 10 H : -0.004634 + 11 H : 0.003177 + 12 H : -0.004088 + 13 H : -0.006552 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.788873 s : 3.788873 + pz : 1.290566 p : 4.398695 + px : 1.729869 + py : 1.378260 + dz2 : 0.001706 d : 0.015354 + dxz : 0.000846 + dyz : 0.004019 + dx2y2 : 0.004290 + dxy : 0.004494 + + 1 C s : 3.158197 s : 3.158197 + pz : 0.807288 p : 2.586519 + px : 0.925008 + py : 0.854222 + dz2 : 0.004240 d : 0.075201 + dxz : 0.006357 + dyz : 0.010325 + dx2y2 : 0.027979 + dxy : 0.026300 + + 2 C s : 3.045167 s : 3.045167 + pz : 1.000896 p : 2.912696 + px : 0.935470 + py : 0.976330 + dz2 : 0.002903 d : 0.039502 + dxz : 0.004146 + dyz : 0.006976 + dx2y2 : 0.013867 + dxy : 0.011609 + + 3 C s : 3.221818 s : 3.221818 + pz : 0.963756 p : 2.738735 + px : 0.899139 + py : 0.875840 + dz2 : 0.002465 d : 0.034023 + dxz : 0.005271 + dyz : 0.003845 + dx2y2 : 0.009870 + dxy : 0.012572 + + 4 C s : 3.154549 s : 3.154549 + pz : 0.983222 p : 2.796286 + px : 0.949975 + py : 0.863089 + dz2 : 0.002433 d : 0.033453 + dxz : 0.005411 + dyz : 0.003268 + dx2y2 : 0.011259 + dxy : 0.011083 + + 5 C s : 3.172993 s : 3.172993 + pz : 0.952843 p : 2.764532 + px : 0.837791 + py : 0.973897 + dz2 : 0.002208 d : 0.034030 + dxz : 0.002698 + dyz : 0.006586 + dx2y2 : 0.012361 + dxy : 0.010176 + + 6 C s : 3.173648 s : 3.173648 + pz : 0.977068 p : 2.775268 + px : 0.927479 + py : 0.870722 + dz2 : 0.002378 d : 0.033875 + dxz : 0.004801 + dyz : 0.003870 + dx2y2 : 0.010190 + dxy : 0.012636 + + 7 C s : 3.238602 s : 3.238602 + pz : 0.926875 p : 2.715958 + px : 0.900136 + py : 0.888947 + dz2 : 0.002425 d : 0.033222 + dxz : 0.005603 + dyz : 0.003316 + dx2y2 : 0.010448 + dxy : 0.011431 + + 8 H s : 0.998233 s : 0.998233 + pz : 0.003113 p : 0.021051 + px : 0.006819 + py : 0.011119 + + 9 H s : 1.003514 s : 1.003514 + pz : 0.005202 p : 0.023909 + px : 0.007003 + py : 0.011704 + + 10 H s : 0.981875 s : 0.981875 + pz : 0.004922 p : 0.022759 + px : 0.005561 + py : 0.012275 + + 11 H s : 0.974571 s : 0.974571 + pz : 0.004819 p : 0.022252 + px : 0.013897 + py : 0.003535 + + 12 H s : 0.981182 s : 0.981182 + pz : 0.004868 p : 0.022906 + px : 0.006820 + py : 0.011218 + + 13 H s : 0.982554 s : 0.982554 + pz : 0.004657 p : 0.023998 + px : 0.006776 + py : 0.012565 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.147662 + 1 C : 0.117602 + 2 C : -0.082573 + 3 C : -0.005936 + 4 C : -0.026241 + 5 C : -0.010188 + 6 C : -0.022064 + 7 C : 0.015939 + 8 H : -0.004037 + 9 H : 0.027262 + 10 H : 0.032993 + 11 H : 0.036987 + 12 H : 0.034525 + 13 H : 0.033393 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.590320 s : 3.590320 + pz : 1.288647 p : 4.530772 + px : 1.742302 + py : 1.499823 + dz2 : 0.003735 d : 0.026570 + dxz : 0.001055 + dyz : 0.005010 + dx2y2 : 0.007978 + dxy : 0.008793 + + 1 C s : 2.895438 s : 2.895438 + pz : 0.794689 p : 2.807876 + px : 1.019371 + py : 0.993817 + dz2 : 0.010812 d : 0.179084 + dxz : 0.012808 + dyz : 0.018783 + dx2y2 : 0.073951 + dxy : 0.062730 + + 2 C s : 2.857172 s : 2.857172 + pz : 0.978249 p : 3.114164 + px : 1.051100 + py : 1.084815 + dz2 : 0.008330 d : 0.111238 + dxz : 0.008729 + dyz : 0.015366 + dx2y2 : 0.042102 + dxy : 0.036711 + + 3 C s : 2.850511 s : 2.850511 + pz : 0.950313 p : 3.060942 + px : 1.059250 + py : 1.051378 + dz2 : 0.006554 d : 0.094483 + dxz : 0.011695 + dyz : 0.008055 + dx2y2 : 0.031058 + dxy : 0.037121 + + 4 C s : 2.856954 s : 2.856954 + pz : 0.970347 p : 3.077405 + px : 1.063064 + py : 1.043994 + dz2 : 0.006390 d : 0.091882 + dxz : 0.012179 + dyz : 0.006515 + dx2y2 : 0.033605 + dxy : 0.033192 + + 5 C s : 2.862746 s : 2.862746 + pz : 0.940140 p : 3.055093 + px : 1.036940 + py : 1.078013 + dz2 : 0.005982 d : 0.092349 + dxz : 0.004934 + dyz : 0.014644 + dx2y2 : 0.035813 + dxy : 0.030976 + + 6 C s : 2.856593 s : 2.856593 + pz : 0.960832 p : 3.072860 + px : 1.061242 + py : 1.050786 + dz2 : 0.006342 d : 0.092611 + dxz : 0.010558 + dyz : 0.007835 + dx2y2 : 0.031042 + dxy : 0.036833 + + 7 C s : 2.853868 s : 2.853868 + pz : 0.924885 p : 3.038374 + px : 1.057115 + py : 1.056374 + dz2 : 0.006362 d : 0.091819 + dxz : 0.012343 + dyz : 0.006772 + dx2y2 : 0.032042 + dxy : 0.034300 + + 8 H s : 0.932379 s : 0.932379 + pz : 0.010349 p : 0.071658 + px : 0.022126 + py : 0.039182 + + 9 H s : 0.900745 s : 0.900745 + pz : 0.015341 p : 0.071993 + px : 0.021855 + py : 0.034797 + + 10 H s : 0.900255 s : 0.900255 + pz : 0.014147 p : 0.066752 + px : 0.016267 + py : 0.036338 + + 11 H s : 0.897413 s : 0.897413 + pz : 0.013750 p : 0.065600 + px : 0.040647 + py : 0.011203 + + 12 H s : 0.897626 s : 0.897626 + pz : 0.014146 p : 0.067849 + px : 0.020697 + py : 0.033007 + + 13 H s : 0.893773 s : 0.893773 + pz : 0.013840 p : 0.072834 + px : 0.020661 + py : 0.038333 + + + + ***************************** + * 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 8.2029 8.0000 -0.2029 2.2639 2.2639 0.0000 + 1 C 5.8199 6.0000 0.1801 4.0334 4.0334 0.0000 + 2 C 5.9974 6.0000 0.0026 3.7161 3.7161 -0.0000 + 3 C 5.9946 6.0000 0.0054 3.8294 3.8294 -0.0000 + 4 C 5.9843 6.0000 0.0157 3.8451 3.8451 -0.0000 + 5 C 5.9716 6.0000 0.0284 3.7988 3.7988 -0.0000 + 6 C 5.9828 6.0000 0.0172 3.8160 3.8160 0.0000 + 7 C 5.9878 6.0000 0.0122 3.8615 3.8615 0.0000 + 8 H 1.0193 1.0000 -0.0193 0.9817 0.9817 0.0000 + 9 H 1.0274 1.0000 -0.0274 0.9872 0.9872 0.0000 + 10 H 1.0046 1.0000 -0.0046 0.9781 0.9781 0.0000 + 11 H 0.9968 1.0000 0.0032 0.9780 0.9780 -0.0000 + 12 H 1.0041 1.0000 -0.0041 0.9786 0.9786 0.0000 + 13 H 1.0066 1.0000 -0.0066 1.0164 1.0164 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 2.0832 B( 1-C , 2-C ) : 1.0064 B( 1-C , 8-H ) : 0.9422 +B( 2-C , 3-C ) : 1.3218 B( 2-C , 7-C ) : 1.3547 B( 3-C , 4-C ) : 1.3984 +B( 3-C , 9-H ) : 0.9899 B( 4-C , 5-C ) : 1.3717 B( 4-C , 10-H ) : 0.9753 +B( 5-C , 6-C ) : 1.3515 B( 5-C , 11-H ) : 0.9827 B( 6-C , 7-C ) : 1.3893 +B( 6-C , 12-H ) : 0.9877 B( 7-C , 13-H ) : 0.9816 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.653 sec +Sum of individual times .... 1.589 sec ( 96.1%) + +SCF preparation .... 0.375 sec ( 22.7%) +Fock matrix formation .... 1.051 sec ( 63.6%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.322 sec ( 30.7% of F) + XC integration .... 0.725 sec ( 69.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.213 sec ( 29.4% of XC) + Density eval. .... 0.107 sec ( 14.7% of XC) + XC-Functional eval. .... 0.040 sec ( 5.5% of XC) + XC-Potential eval. .... 0.150 sec ( 20.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.014 sec ( 0.9%) +Total Energy calculation .... 0.009 sec ( 0.5%) +Population analysis .... 0.005 sec ( 0.3%) +Orbital Transformation .... 0.008 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.036 sec ( 2.2%) +SOSCF solution .... 0.091 sec ( 5.5%) +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.014116971 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.901784041034 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000318663 0.000146495 -0.000054465 + 2 C : 0.000384952 0.000003869 -0.000064062 + 3 C : 0.000163420 -0.000003997 -0.000027139 + 4 C : 0.000006446 -0.000289821 0.000001827 + 5 C : -0.000204311 -0.000250858 0.000036489 + 6 C : -0.000307166 -0.000016466 0.000051251 + 7 C : -0.000271919 0.000221201 0.000043012 + 8 C : -0.000035586 0.000218149 0.000003737 + 9 H : 0.000113140 -0.000002059 -0.000018796 + 10 H : 0.000031909 -0.000124549 -0.000004061 + 11 H : -0.000054681 -0.000100271 0.000010097 + 12 H : -0.000105688 -0.000005640 0.000017634 + 13 H : -0.000071759 0.000091813 0.000011016 + 14 H : 0.000032581 0.000112135 -0.000006540 + +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 ... 0.0009210675 +RMS gradient ... 0.0001421238 +MAX gradient ... 0.0003849523 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.006395929 0.049739668 -0.001583011 + 2 C : 0.005653864 -0.079767701 -0.000119154 + 3 C : -0.020563379 0.000837128 0.003405300 + 4 C : 0.003948693 0.001899241 -0.000683371 + 5 C : 0.010007333 0.033673907 -0.002002410 + 6 C : 0.020353322 0.006474131 -0.003441129 + 7 C : 0.002551764 -0.007707357 -0.000340086 + 8 C : 0.004694303 -0.030341150 -0.000479813 + 9 H : -0.017990081 0.021942567 0.002771390 + 10 H : -0.010530674 0.018726183 0.001565503 + 11 H : 0.006352598 0.001113030 -0.001070627 + 12 H : -0.001155748 0.001343670 0.000179688 + 13 H : 0.001249281 -0.008212000 -0.000124957 + 14 H : -0.010967206 -0.009721318 0.001922676 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000359202 0.0000739141 -0.0002030442 + +Norm of the Cartesian gradient ... 0.1170142652 +RMS gradient ... 0.0180556931 +MAX gradient ... 0.0797677005 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.383 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.010 sec ( 2.6%) +RI-J Coulomb gradient .... 0.090 sec ( 23.4%) +XC gradient .... 0.250 sec ( 65.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14 +Number of internal coordinates .... 63 +Current Energy .... -344.901784041 Eh +Current gradient norm .... 0.117014265 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 .... 0.985009354 +Lowest eigenvalues of augmented Hessian: + -0.016484493 0.014065284 0.014065308 0.024611517 0.029104593 +Length of the computed step .... 0.175126191 +The final length of the internal step .... 0.175126191 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0220638262 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0411749351 RMS(Int)= 2.7422575120 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0124396277 0.0001000000 NO + MAX gradient 0.0480699901 0.0003000000 NO + RMS step 0.0220638262 0.0020000000 NO + MAX step 0.0726644427 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0385 Max(Angles) 2.70 + Max(Dihed) 0.04 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.2600 0.048070 -0.0277 1.2323 + 2. B(C 2,C 1) 1.4767 -0.006748 0.0076 1.4843 + 3. B(C 3,C 2) 1.3772 -0.036496 0.0289 1.4062 + 4. B(C 4,C 3) 1.3793 -0.022493 0.0179 1.3973 + 5. B(C 5,C 4) 1.3812 -0.021414 0.0170 1.3982 + 6. B(C 6,C 5) 1.3782 -0.033234 0.0261 1.4043 + 7. B(C 7,C 2) 1.3802 -0.027758 0.0222 1.4025 + 8. B(C 7,C 6) 1.3809 -0.018330 0.0146 1.3955 + 9. B(H 8,C 1) 1.0809 -0.028253 0.0385 1.1194 + 10. B(H 9,C 3) 1.0716 -0.021502 0.0283 1.0999 + 11. B(H 10,C 4) 1.0973 -0.003625 0.0052 1.1025 + 12. B(H 11,C 5) 1.1025 0.001075 -0.0016 1.1009 + 13. B(H 12,C 6) 1.0891 -0.007521 0.0105 1.0997 + 14. B(H 13,C 7) 1.0818 -0.013573 0.0185 1.1003 + 15. A(C 2,C 1,H 8) 116.70 0.006197 -0.82 115.88 + 16. A(O 0,C 1,C 2) 119.42 -0.020233 2.70 122.13 + 17. A(O 0,C 1,H 8) 123.88 0.014036 -1.88 122.00 + 18. A(C 1,C 2,C 7) 119.68 -0.000665 0.07 119.75 + 19. A(C 1,C 2,C 3) 122.05 0.004865 -0.66 121.39 + 20. A(C 3,C 2,C 7) 118.27 -0.004200 0.59 118.86 + 21. A(C 2,C 3,H 9) 120.17 0.001151 -0.15 120.02 + 22. A(C 2,C 3,C 4) 118.86 -0.004895 0.70 119.56 + 23. A(C 4,C 3,H 9) 120.97 0.003744 -0.55 120.43 + 24. A(C 5,C 4,H 10) 121.29 0.000265 -0.15 121.14 + 25. A(C 3,C 4,H 10) 115.92 -0.011024 1.60 117.51 + 26. A(C 3,C 4,C 5) 122.79 0.010759 -1.45 121.34 + 27. A(C 4,C 5,C 6) 118.50 -0.006467 0.82 119.32 + 28. A(C 6,C 5,H 11) 120.58 0.001759 -0.18 120.40 + 29. A(C 4,C 5,H 11) 120.92 0.004708 -0.64 120.29 + 30. A(C 7,C 6,H 12) 121.95 0.006754 -0.96 120.99 + 31. A(C 5,C 6,H 12) 119.52 -0.000517 0.16 119.68 + 32. A(C 5,C 6,C 7) 118.53 -0.006237 0.80 119.33 + 33. A(C 6,C 7,H 13) 117.40 -0.011506 1.65 119.05 + 34. A(C 2,C 7,H 13) 119.54 0.000466 -0.19 119.35 + 35. A(C 2,C 7,C 6) 123.05 0.011040 -1.46 121.60 + 36. D(C 3,C 2,C 1,O 0) 180.00 -0.000019 0.04 180.04 + 37. D(C 7,C 2,C 1,O 0) -0.00 -0.000019 0.04 0.04 + 38. D(C 3,C 2,C 1,H 8) -0.00 -0.000001 0.00 0.00 + 39. D(C 7,C 2,C 1,H 8) 180.00 -0.000001 0.00 180.00 + 40. D(C 4,C 3,C 2,C 7) 0.00 0.000000 -0.00 -0.00 + 41. D(H 9,C 3,C 2,C 1) -0.00 -0.000000 0.00 0.00 + 42. D(H 9,C 3,C 2,C 7) 180.00 -0.000000 0.00 180.00 + 43. D(C 4,C 3,C 2,C 1) 180.00 0.000001 -0.00 180.00 + 44. D(H 10,C 4,C 3,H 9) -0.00 -0.000002 0.00 0.00 + 45. D(H 10,C 4,C 3,C 2) 180.00 -0.000003 0.00 180.00 + 46. D(C 5,C 4,C 3,H 9) 180.00 -0.000002 0.00 180.00 + 47. D(C 5,C 4,C 3,C 2) -0.00 -0.000003 0.00 0.00 + 48. D(H 11,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 + 49. D(C 6,C 5,C 4,H 10) -180.00 0.000003 -0.00 -180.00 + 50. D(C 6,C 5,C 4,C 3) 0.00 0.000003 -0.00 -0.00 + 51. D(H 11,C 5,C 4,H 10) 0.00 0.000000 -0.00 -0.00 + 52. D(H 12,C 6,C 5,H 11) 0.00 0.000001 -0.00 -0.00 + 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000002 0.00 -180.00 + 54. D(C 7,C 6,C 5,H 11) -180.00 0.000003 -0.00 -180.00 + 55. D(C 7,C 6,C 5,C 4) -0.00 0.000000 -0.00 -0.00 + 56. D(H 13,C 7,C 6,H 12) -0.00 0.000002 -0.00 -0.00 + 57. D(C 2,C 7,C 6,H 12) 180.00 -0.000001 0.00 180.00 + 58. D(C 2,C 7,C 6,C 5) -0.00 -0.000003 0.00 0.00 + 59. D(H 13,C 7,C 2,C 3) 180.00 -0.000001 0.00 180.00 + 60. D(H 13,C 7,C 2,C 1) -0.00 -0.000001 0.00 0.00 + 61. D(H 13,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00 + 62. D(C 6,C 7,C 2,C 3) 0.00 0.000003 -0.00 -0.00 + 63. D(C 6,C 7,C 2,C 1) -180.00 0.000003 -0.00 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.450 %) +Internal coordinates : 0.000 s ( 1.305 %) +B/P matrices and projection : 0.000 s (35.388 %) +Hessian update/contruction : 0.000 s (10.370 %) +Making the step : 0.000 s (27.774 %) +Converting the step to Cartesian: 0.000 s ( 3.553 %) +Storing new data : 0.000 s ( 1.595 %) +Checking convergence : 0.000 s ( 1.595 %) +Final printing : 0.000 s (16.969 %) +Total time : 0.001 s + +Time for energy+gradient : 4.553 s +Time for complete geometry iter : 5.070 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.885498 1.274072 -0.492167 + C 2.332592 0.177488 -0.389867 + C 0.874140 0.048571 -0.145946 + C 0.259296 -1.210802 -0.031041 + C -1.116805 -1.287554 0.198673 + C -1.899729 -0.135219 0.317312 + C -1.290355 1.124817 0.203301 + C 0.084085 1.201115 -0.026053 + H 2.900505 -0.783365 -0.474764 + H 0.860841 -2.127159 -0.121930 + H -1.563822 -2.291797 0.283161 + H -2.982662 -0.215956 0.498287 + H -1.900425 2.035057 0.295657 + H 0.556842 2.190731 -0.114626 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.452801 2.407647 -0.930060 + 1 C 6.0000 0 12.011 4.407959 0.335403 -0.736742 + 2 C 6.0000 0 12.011 1.651885 0.091785 -0.275798 + 3 C 6.0000 0 12.011 0.489998 -2.288084 -0.058660 + 4 C 6.0000 0 12.011 -2.110455 -2.433124 0.375438 + 5 C 6.0000 0 12.011 -3.589967 -0.255527 0.599633 + 6 C 6.0000 0 12.011 -2.438418 2.125596 0.384183 + 7 C 6.0000 0 12.011 0.158898 2.269778 -0.049232 + 8 H 1.0000 0 1.008 5.481161 -1.480346 -0.897175 + 9 H 1.0000 0 1.008 1.626753 -4.019748 -0.230414 + 10 H 1.0000 0 1.008 -2.955195 -4.330868 0.535097 + 11 H 1.0000 0 1.008 -5.636413 -0.408098 0.941626 + 12 H 1.0000 0 1.008 -3.591282 3.845701 0.558711 + 13 H 1.0000 0 1.008 1.052279 4.139883 -0.216611 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.232342050891 0.00000000 0.00000000 + C 2 1 0 1.484317409982 122.12520147 0.00000000 + C 3 2 1 1.406148907060 121.38927160 180.03627945 + C 4 3 2 1.397251752889 119.55548716 179.99926022 + C 5 4 3 1.398184616835 121.34293201 0.00000000 + C 6 5 4 1.404288446774 119.31619111 0.00000000 + C 7 6 5 1.395532260790 119.32604242 0.00000000 + H 2 1 3 1.119362559358 121.99889924 180.03575992 + H 4 3 2 1.099921764649 120.01748320 0.00000000 + H 5 4 3 1.102482104250 117.51375220 180.00345992 + H 6 5 4 1.100915058494 120.28611330 179.99966570 + H 7 6 5 1.099659904696 119.68030959 180.00202772 + H 8 7 6 1.100311558374 119.04954113 179.99993798 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.328788979500 0.00000000 0.00000000 + C 2 1 0 2.804953400676 122.12520147 0.00000000 + C 3 2 1 2.657236337857 121.38927160 180.03627945 + C 4 3 2 2.640423153102 119.55548716 179.99926022 + C 5 4 3 2.642186010479 121.34293201 0.00000000 + C 6 5 4 2.653720577432 119.31619111 0.00000000 + C 7 6 5 2.637173783945 119.32604242 0.00000000 + H 2 1 3 2.115288681752 121.99889924 180.03575992 + H 4 3 2 2.078550903925 120.01748320 0.00000000 + H 5 4 3 2.083389244582 117.51375220 180.00345992 + H 6 5 4 2.080427957264 120.28611330 179.99966570 + H 7 6 5 2.078056060329 119.68030959 180.00202772 + H 8 7 6 2.079287507315 119.04954113 179.99993798 + + + + ************************************************************ + * 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2100 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5737 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 757 shell pairs + la=1 lb=1: 243 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 168 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.21 + MB left = 4089.79 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 319.554593341405 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.057e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 67596 +Total number of batches ... 1062 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4828 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8949075883686533 0.00e+00 2.68e-03 1.92e-02 1.96e-02 0.700 0.1 + 2 -344.8958608191686039 -9.53e-04 2.25e-03 1.44e-02 1.49e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -344.8965215653346945 -6.61e-04 1.62e-03 1.02e-02 1.07e-02 0.700 0.1 + 4 -344.8969711068004358 -4.50e-04 3.94e-03 2.55e-02 7.51e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -344.8980292273277541 -1.06e-03 2.12e-04 1.56e-03 1.05e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -344.8980334446092115 -4.22e-06 2.52e-04 2.46e-03 3.86e-04 0.1 + 7 -344.8980213693160408 1.21e-05 2.05e-04 2.22e-03 1.17e-03 0.1 + 8 -344.8980351748329554 -1.38e-05 1.26e-04 1.13e-03 1.14e-04 0.1 + 9 -344.8980335877024004 1.59e-06 8.33e-05 6.80e-04 2.81e-04 0.1 + 10 -344.8980356402817620 -2.05e-06 2.64e-05 1.79e-04 3.44e-05 0.1 + 11 -344.8980355488571945 9.14e-08 1.83e-05 1.12e-04 7.39e-05 0.1 + 12 -344.8980356639880824 -1.15e-07 6.44e-06 5.44e-05 1.07e-05 0.1 + 13 -344.8980356549903377 9.00e-09 3.98e-06 3.55e-05 1.97e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -344.89803566371512 Eh -9385.15268 eV + +Components: +Nuclear Repulsion : 319.55459334140477 Eh 8695.52256 eV +Electronic Energy : -664.45262900511989 Eh -18080.67524 eV +One Electron Energy: -1099.41856573063092 Eh -29916.70011 eV +Two Electron Energy: 434.96593672551103 Eh 11836.02487 eV + +Virial components: +Potential Energy : -686.33320624697433 Eh -18676.07602 eV +Kinetic Energy : 341.43517058325921 Eh 9290.92333 eV +Virial Ratio : 2.01014208663548 + +DFT components: +N(Alpha) : 28.000010507566 electrons +N(Beta) : 28.000010507566 electrons +N(Total) : 56.000021015132 electrons +E(X) : -46.369844078016 Eh +E(C) : -1.859081956469 Eh +E(XC) : -48.228926034485 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.9977e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5511e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.9795e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0489e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9657e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1816e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013963133 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.911998796851 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000319562 0.000135182 -0.000054439 + 2 C : 0.000380820 0.000005617 -0.000063421 + 3 C : 0.000170196 0.000002387 -0.000028344 + 4 C : 0.000008633 -0.000296776 0.000001521 + 5 C : -0.000206573 -0.000262582 0.000036997 + 6 C : -0.000309303 -0.000021088 0.000051659 + 7 C : -0.000268537 0.000226662 0.000042384 + 8 C : -0.000036544 0.000238401 0.000003674 + 9 H : 0.000111186 -0.000001452 -0.000018480 + 10 H : 0.000031310 -0.000123766 -0.000003970 + 11 H : -0.000053436 -0.000098759 0.000009883 + 12 H : -0.000104830 -0.000006933 0.000017508 + 13 H : -0.000070269 0.000090747 0.000010777 + 14 H : 0.000027785 0.000112359 -0.000005748 + +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 ... 0.0009302653 +RMS gradient ... 0.0001435430 +MAX gradient ... 0.0003808198 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.001760825 0.017483407 -0.000448653 + 2 C : 0.000770897 -0.026398139 0.000074052 + 3 C : -0.002533542 0.005835158 0.000382410 + 4 C : -0.001604413 -0.002279790 0.000285224 + 5 C : 0.001074218 0.013781447 -0.000322539 + 6 C : 0.001596178 -0.001190852 -0.000251615 + 7 C : 0.001853881 0.003086457 -0.000337843 + 8 C : 0.003032110 -0.014589467 -0.000351655 + 9 H : -0.003065286 0.004875131 0.000480451 + 10 H : -0.000880732 0.001104894 0.000137283 + 11 H : 0.002923554 -0.002016079 -0.000467346 + 12 H : -0.000167309 0.000281258 0.000027857 + 13 H : -0.001058810 -0.001250923 0.000190114 + 14 H : -0.003701572 0.001277497 0.000602259 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000245690 0.0000455055 -0.0002592482 + +Norm of the Cartesian gradient ... 0.0393970551 +RMS gradient ... 0.0060790976 +MAX gradient ... 0.0263981388 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.392 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 4.3%) +RI-J Coulomb gradient .... 0.099 sec ( 25.3%) +XC gradient .... 0.236 sec ( 60.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14 +Number of internal coordinates .... 63 +Current Energy .... -344.911998797 Eh +Current gradient norm .... 0.039397055 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 .... 0.996969115 +Lowest eigenvalues of augmented Hessian: + -0.002073430 0.014065293 0.014065466 0.024611518 0.029104593 +Length of the computed step .... 0.078034863 +The final length of the internal step .... 0.078034863 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0098314687 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0193385210 RMS(Int)= 1.7700413113 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001043028 +Previously predicted energy change .... -0.008495030 +Actually observed energy change .... -0.010214756 +Ratio of predicted to observed change .... 1.202439112 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0102147558 0.0000050000 NO + RMS gradient 0.0035320263 0.0001000000 NO + MAX gradient 0.0163884172 0.0003000000 NO + RMS step 0.0098314687 0.0020000000 NO + MAX step 0.0330137319 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0138 Max(Angles) 1.89 + Max(Dihed) 0.10 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.2323 0.016388 -0.0138 1.2186 + 2. B(C 2,C 1) 1.4843 -0.000892 0.0016 1.4859 + 3. B(C 3,C 2) 1.4061 -0.004862 0.0062 1.4124 + 4. B(C 4,C 3) 1.3973 -0.004266 0.0052 1.4025 + 5. B(C 5,C 4) 1.3982 -0.004764 0.0057 1.4039 + 6. B(C 6,C 5) 1.4043 -0.005140 0.0064 1.4106 + 7. B(C 7,C 2) 1.4025 -0.006320 0.0076 1.4101 + 8. B(C 7,C 6) 1.3955 -0.002749 0.0035 1.3990 + 9. B(H 8,C 1) 1.1194 -0.005780 0.0119 1.1313 + 10. B(H 9,C 3) 1.0999 -0.001413 0.0033 1.1033 + 11. B(H 10,C 4) 1.1025 0.000616 -0.0011 1.1014 + 12. B(H 11,C 5) 1.1009 0.000149 -0.0003 1.1006 + 13. B(H 12,C 6) 1.0997 -0.000433 0.0011 1.1008 + 14. B(H 13,C 7) 1.1003 -0.000491 0.0014 1.1017 + 15. A(C 2,C 1,H 8) 115.88 0.004721 -0.94 114.93 + 16. A(O 0,C 1,C 2) 122.13 -0.009777 1.89 124.02 + 17. A(O 0,C 1,H 8) 122.00 0.005056 -0.95 121.05 + 18. A(C 1,C 2,C 7) 119.75 -0.000337 0.06 119.81 + 19. A(C 1,C 2,C 3) 121.39 0.003048 -0.58 120.81 + 20. A(C 3,C 2,C 7) 118.86 -0.002711 0.51 119.38 + 21. A(C 2,C 3,H 9) 120.02 0.001287 -0.25 119.76 + 22. A(C 2,C 3,C 4) 119.56 -0.002310 0.46 120.02 + 23. A(C 4,C 3,H 9) 120.43 0.001023 -0.21 120.22 + 24. A(C 5,C 4,H 10) 121.14 0.001034 -0.30 120.84 + 25. A(C 3,C 4,H 10) 117.51 -0.006329 1.32 118.83 + 26. A(C 3,C 4,C 5) 121.34 0.005295 -1.02 120.33 + 27. A(C 4,C 5,C 6) 119.32 -0.003008 0.57 119.88 + 28. A(C 6,C 5,H 11) 120.40 0.001205 -0.21 120.18 + 29. A(C 4,C 5,H 11) 120.29 0.001803 -0.35 119.93 + 30. A(C 7,C 6,H 12) 120.99 0.002937 -0.61 120.38 + 31. A(C 5,C 6,H 12) 119.68 -0.000383 0.13 119.81 + 32. A(C 5,C 6,C 7) 119.33 -0.002554 0.48 119.81 + 33. A(C 6,C 7,H 13) 119.05 -0.006736 1.40 120.45 + 34. A(C 2,C 7,H 13) 119.35 0.001448 -0.39 118.96 + 35. A(C 2,C 7,C 6) 121.60 0.005288 -1.01 120.59 + 36. D(C 3,C 2,C 1,O 0) -179.96 0.000010 -0.06 -180.02 + 37. D(C 7,C 2,C 1,O 0) 0.04 0.000011 -0.06 -0.03 + 38. D(C 3,C 2,C 1,H 8) 0.00 -0.000022 0.10 0.10 + 39. D(C 7,C 2,C 1,H 8) -180.00 -0.000020 0.10 -179.90 + 40. D(C 4,C 3,C 2,C 7) -0.00 0.000001 -0.00 -0.00 + 41. D(H 9,C 3,C 2,C 1) 0.00 0.000003 -0.01 -0.01 + 42. D(H 9,C 3,C 2,C 7) -180.00 0.000001 -0.00 -180.00 + 43. D(C 4,C 3,C 2,C 1) 180.00 0.000003 -0.01 179.99 + 44. D(H 10,C 4,C 3,H 9) 0.00 -0.000001 0.00 0.00 + 45. D(H 10,C 4,C 3,C 2) -180.00 -0.000001 0.00 -179.99 + 46. D(C 5,C 4,C 3,H 9) -180.00 -0.000002 0.00 -179.99 + 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000002 0.00 0.01 + 48. D(H 11,C 5,C 4,C 3) 180.00 0.000001 -0.00 180.00 + 49. D(C 6,C 5,C 4,H 10) 180.00 0.000000 -0.00 180.00 + 50. D(C 6,C 5,C 4,C 3) -0.00 0.000001 -0.00 -0.01 + 51. D(H 11,C 5,C 4,H 10) -0.00 0.000000 -0.00 -0.00 + 52. D(H 12,C 6,C 5,H 11) -0.00 -0.000001 0.00 0.00 + 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000001 0.00 -180.00 + 54. D(C 7,C 6,C 5,H 11) 180.00 0.000000 0.00 180.00 + 55. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.00 -0.00 + 56. D(H 13,C 7,C 6,H 12) -0.00 -0.000001 0.00 -0.00 + 57. D(C 2,C 7,C 6,H 12) -180.00 0.000000 -0.00 -180.00 + 58. D(C 2,C 7,C 6,C 5) 0.00 -0.000001 0.00 0.01 + 59. D(H 13,C 7,C 2,C 3) -180.00 0.000001 -0.00 -180.00 + 60. D(H 13,C 7,C 2,C 1) 0.00 -0.000001 0.00 0.00 + 61. D(H 13,C 7,C 6,C 5) 180.00 -0.000001 0.00 180.00 + 62. D(C 6,C 7,C 2,C 3) -0.00 -0.000000 0.00 -0.00 + 63. D(C 6,C 7,C 2,C 1) 180.00 -0.000002 0.01 180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.911 %) +Internal coordinates : 0.000 s ( 1.172 %) +B/P matrices and projection : 0.001 s (42.448 %) +Hessian update/contruction : 0.000 s (11.914 %) +Making the step : 0.000 s (22.917 %) +Converting the step to Cartesian: 0.000 s ( 2.539 %) +Storing new data : 0.000 s ( 1.237 %) +Checking convergence : 0.000 s ( 1.758 %) +Final printing : 0.000 s (15.039 %) +Total time : 0.002 s + +Time for energy+gradient : 4.000 s +Time for complete geometry iter : 4.523 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.917368 1.249540 -0.497533 + C 2.331749 0.186430 -0.389150 + C 0.871179 0.063022 -0.145289 + C 0.261410 -1.205835 -0.031226 + C -1.118609 -1.302842 0.199175 + C -1.900799 -0.143035 0.317443 + C -1.296709 1.126688 0.204273 + C 0.079867 1.223990 -0.025417 + H 2.885893 -0.796259 -0.473202 + H 0.874411 -2.118430 -0.123979 + H -1.573874 -2.302054 0.284949 + H -2.983199 -0.226724 0.498174 + H -1.911207 2.035235 0.297273 + H 0.562521 2.210273 -0.115492 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.513026 2.361288 -0.940201 + 1 C 6.0000 0 12.011 4.406367 0.352301 -0.735387 + 2 C 6.0000 0 12.011 1.646290 0.119095 -0.274557 + 3 C 6.0000 0 12.011 0.493994 -2.278697 -0.059009 + 4 C 6.0000 0 12.011 -2.113865 -2.462014 0.376386 + 5 C 6.0000 0 12.011 -3.591989 -0.270298 0.599881 + 6 C 6.0000 0 12.011 -2.450425 2.129133 0.386020 + 7 C 6.0000 0 12.011 0.150927 2.313006 -0.048031 + 8 H 1.0000 0 1.008 5.453547 -1.504712 -0.894223 + 9 H 1.0000 0 1.008 1.652398 -4.003253 -0.234285 + 10 H 1.0000 0 1.008 -2.974191 -4.350251 0.538476 + 11 H 1.0000 0 1.008 -5.637430 -0.428446 0.941412 + 12 H 1.0000 0 1.008 -3.611658 3.846037 0.561765 + 13 H 1.0000 0 1.008 1.063011 4.176810 -0.218249 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.218564180739 0.00000000 0.00000000 + C 2 1 0 1.485921197568 124.01671225 0.00000000 + C 3 2 1 1.412383259200 120.81249144 179.97748506 + C 4 3 2 1.402479193005 120.01478386 179.99129857 + C 5 4 3 1.403908678790 120.32647427 0.00000000 + C 6 5 4 1.410649075915 119.88398936 0.00000000 + C 7 6 5 1.398994628145 119.81146596 0.00000000 + H 2 1 3 1.131290102489 121.05208150 179.86570248 + H 4 3 2 1.103269471135 119.76525245 0.00000000 + H 5 4 3 1.101384534718 118.83461405 180.00550012 + H 6 5 4 1.100571671847 119.93167668 179.99650108 + H 7 6 5 1.100778659879 119.80675013 180.00361705 + H 8 7 6 1.101735754583 120.44766718 180.00362752 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.302752578204 0.00000000 0.00000000 + C 2 1 0 2.807984119991 124.01671225 0.00000000 + C 3 2 1 2.669017556023 120.81249144 179.97748506 + C 4 3 2 2.650301583302 120.01478386 179.99129857 + C 5 4 3 2.653002919947 120.32647427 0.00000000 + C 6 5 4 2.665740424549 119.88398936 0.00000000 + C 7 6 5 2.643716710021 119.81146596 0.00000000 + H 2 1 3 2.137828471720 121.05208150 179.86570248 + H 4 3 2 2.084877152362 119.76525245 0.00000000 + H 5 4 3 2.081315138753 118.83461405 180.00550012 + H 6 5 4 2.079779050543 119.93167668 179.99650108 + H 7 6 5 2.080170201236 119.80675013 180.00361705 + H 8 7 6 2.081978848111 120.44766718 180.00362752 + + + + ************************************************************ + * 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2098 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5733 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 757 shell pairs + la=1 lb=1: 242 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 167 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.20 + MB left = 4089.80 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.690161930414 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.186e-04 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 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 ... 67612 +Total number of batches ... 1062 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4829 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8982258380892176 0.00e+00 8.01e-04 4.24e-03 1.52e-02 0.700 0.1 + 2 -344.8985354966794716 -3.10e-04 7.08e-04 3.60e-03 1.15e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -344.8987595581688197 -2.24e-04 5.21e-04 2.76e-03 8.27e-03 0.700 0.1 + 4 -344.8989139628311591 -1.54e-04 1.25e-03 6.44e-03 5.83e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -344.8992775873311416 -3.64e-04 8.34e-05 8.23e-04 5.74e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -344.8992776640263287 -7.67e-08 1.73e-04 1.78e-03 2.45e-04 0.1 + 7 -344.8992720478553906 5.62e-06 1.41e-04 1.62e-03 7.71e-04 0.1 + 8 -344.8992784014657786 -6.35e-06 5.88e-05 5.18e-04 5.20e-05 0.1 + 9 -344.8992780797064484 3.22e-07 3.77e-05 2.92e-04 1.25e-04 0.1 + 10 -344.8992785109049350 -4.31e-07 1.47e-05 1.07e-04 2.07e-05 0.1 + 11 -344.8992784805689666 3.03e-08 1.04e-05 7.08e-05 4.53e-05 0.1 + 12 -344.8992785192492079 -3.87e-08 2.61e-06 2.72e-05 4.49e-06 0.0 + 13 -344.8992785190901600 1.59e-10 1.76e-06 1.73e-05 8.22e-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 : -344.89927852058389 Eh -9385.18650 eV + +Components: +Nuclear Repulsion : 318.69016193041426 Eh 8672.00018 eV +Electronic Energy : -663.58944045099815 Eh -18057.18668 eV +One Electron Energy: -1097.66992961290384 Eh -29869.11730 eV +Two Electron Energy: 434.08048916190563 Eh 11811.93062 eV + +Virial components: +Potential Energy : -686.27354006322980 Eh -18674.45242 eV +Kinetic Energy : 341.37426154264597 Eh 9289.26591 eV +Virial Ratio : 2.01032596002408 + +DFT components: +N(Alpha) : 28.000014203959 electrons +N(Beta) : 28.000014203959 electrons +N(Total) : 56.000028407919 electrons +E(X) : -46.355661833561 Eh +E(C) : -1.857949629728 Eh +E(XC) : -48.213611463290 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.5905e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7333e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7566e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.7432e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2250e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3421e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013924507 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.913203027320 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000322251 0.000129257 -0.000054898 + 2 C : 0.000379213 0.000005976 -0.000063076 + 3 C : 0.000170010 0.000005225 -0.000028293 + 4 C : 0.000009754 -0.000296617 0.000001375 + 5 C : -0.000207222 -0.000267525 0.000037142 + 6 C : -0.000309032 -0.000023447 0.000051593 + 7 C : -0.000266611 0.000227446 0.000042021 + 8 C : -0.000038835 0.000246676 0.000004002 + 9 H : 0.000110697 -0.000001014 -0.000018433 + 10 H : 0.000031648 -0.000123198 -0.000004017 + 11 H : -0.000053144 -0.000098269 0.000009826 + 12 H : -0.000104619 -0.000007639 0.000017462 + 13 H : -0.000070022 0.000090347 0.000010727 + 14 H : 0.000025911 0.000112783 -0.000005432 + +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 ... 0.0009327515 +RMS gradient ... 0.0001439267 +MAX gradient ... 0.0003792127 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002123798 -0.001182716 0.000279702 + 2 C : 0.001936367 -0.001051078 -0.000061818 + 3 C : 0.001724213 0.003548721 -0.000396912 + 4 C : -0.000851524 -0.002962527 0.000162240 + 5 C : -0.001648432 0.003574571 0.000244021 + 6 C : -0.002196156 -0.001768274 0.000380595 + 7 C : 0.000838789 0.003941982 -0.000174543 + 8 C : 0.002319066 -0.004533277 -0.000341782 + 9 H : 0.000515519 0.001178808 -0.000187366 + 10 H : -0.000108744 -0.000816366 0.000023972 + 11 H : 0.001599210 -0.001136283 -0.000254804 + 12 H : 0.000155294 -0.000153248 -0.000023124 + 13 H : -0.000481056 -0.000144577 0.000084466 + 14 H : -0.001678749 0.001504263 0.000265353 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000123989 0.0000196248 -0.0002660327 + +Norm of the Cartesian gradient ... 0.0106680498 +RMS gradient ... 0.0016461158 +MAX gradient ... 0.0045332772 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.455 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 3.9%) +RI-J Coulomb gradient .... 0.121 sec ( 26.6%) +XC gradient .... 0.283 sec ( 62.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14 +Number of internal coordinates .... 63 +Current Energy .... -344.913203027 Eh +Current gradient norm .... 0.010668050 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 .... 0.999439470 +Lowest eigenvalues of augmented Hessian: + -0.000231813 0.014065238 0.014075449 0.024611545 0.029104592 +Length of the computed step .... 0.033496310 +The final length of the internal step .... 0.033496310 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0042201383 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0089007125 RMS(Int)= 1.7692884294 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000116036 +Previously predicted energy change .... -0.001043028 +Actually observed energy change .... -0.001204230 +Ratio of predicted to observed change .... 1.154552256 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0012042305 0.0000050000 NO + RMS gradient 0.0010540167 0.0001000000 NO + MAX gradient 0.0032675319 0.0003000000 NO + RMS step 0.0042201383 0.0020000000 NO + MAX step 0.0131949385 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0031 Max(Angles) 0.76 + Max(Dihed) 0.41 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,O 0) 1.2186 -0.002074 -0.0003 1.2182 + 2. B(C 2,C 1) 1.4859 0.000230 -0.0000 1.4859 + 3. B(C 3,C 2) 1.4124 0.002477 -0.0013 1.4111 + 4. B(C 4,C 3) 1.4025 0.000621 0.0002 1.4027 + 5. B(C 5,C 4) 1.4039 -0.000072 0.0009 1.4048 + 6. B(C 6,C 5) 1.4106 0.001816 -0.0007 1.4100 + 7. B(C 7,C 2) 1.4101 -0.000286 0.0014 1.4115 + 8. B(C 7,C 6) 1.3990 0.000827 -0.0002 1.3988 + 9. B(H 8,C 1) 1.1313 -0.000762 0.0031 1.1344 + 10. B(H 9,C 3) 1.1033 0.000614 -0.0002 1.1031 + 11. B(H 10,C 4) 1.1014 0.000351 -0.0006 1.1007 + 12. B(H 11,C 5) 1.1006 -0.000145 0.0002 1.1008 + 13. B(H 12,C 6) 1.1008 0.000156 0.0000 1.1008 + 14. B(H 13,C 7) 1.1017 0.000589 -0.0005 1.1012 + 15. A(C 2,C 1,H 8) 114.93 0.002500 -0.56 114.37 + 16. A(O 0,C 1,C 2) 124.02 -0.002741 0.69 124.70 + 17. A(O 0,C 1,H 8) 121.05 0.000241 -0.12 120.93 + 18. A(C 1,C 2,C 7) 119.81 -0.000408 0.08 119.89 + 19. A(C 1,C 2,C 3) 120.81 0.001848 -0.37 120.45 + 20. A(C 3,C 2,C 7) 119.37 -0.001441 0.29 119.66 + 21. A(C 2,C 3,H 9) 119.77 0.000847 -0.18 119.58 + 22. A(C 2,C 3,C 4) 120.01 -0.000555 0.15 120.16 + 23. A(C 4,C 3,H 9) 120.22 -0.000292 0.03 120.25 + 24. A(C 5,C 4,H 10) 120.84 0.001110 -0.27 120.57 + 25. A(C 3,C 4,H 10) 118.83 -0.002953 0.69 119.53 + 26. A(C 3,C 4,C 5) 120.33 0.001843 -0.43 119.90 + 27. A(C 4,C 5,C 6) 119.88 -0.001238 0.27 120.16 + 28. A(C 6,C 5,H 11) 120.18 0.000796 -0.16 120.02 + 29. A(C 4,C 5,H 11) 119.93 0.000442 -0.11 119.82 + 30. A(C 7,C 6,H 12) 120.38 0.000796 -0.22 120.16 + 31. A(C 5,C 6,H 12) 119.81 -0.000223 0.06 119.87 + 32. A(C 5,C 6,C 7) 119.81 -0.000572 0.16 119.97 + 33. A(C 6,C 7,H 13) 120.45 -0.003268 0.76 121.20 + 34. A(C 2,C 7,H 13) 118.96 0.001304 -0.32 118.65 + 35. A(C 2,C 7,C 6) 120.59 0.001963 -0.44 120.15 + 36. D(C 3,C 2,C 1,O 0) 179.98 -0.000079 0.38 180.36 + 37. D(C 7,C 2,C 1,O 0) -0.03 -0.000083 0.39 0.36 + 38. D(C 3,C 2,C 1,H 8) 0.10 0.000088 -0.41 -0.31 + 39. D(C 7,C 2,C 1,H 8) -179.90 0.000085 -0.40 -180.30 + 40. D(C 4,C 3,C 2,C 7) -0.00 -0.000003 0.01 0.00 + 41. D(H 9,C 3,C 2,C 1) -0.01 -0.000002 0.01 -0.00 + 42. D(H 9,C 3,C 2,C 7) 180.00 0.000001 -0.00 180.00 + 43. D(C 4,C 3,C 2,C 1) 179.99 -0.000007 0.02 180.01 + 44. D(H 10,C 4,C 3,H 9) 0.00 -0.000001 0.00 0.01 + 45. D(H 10,C 4,C 3,C 2) -179.99 0.000003 -0.01 -180.00 + 46. D(C 5,C 4,C 3,H 9) -179.99 -0.000001 0.00 -179.99 + 47. D(C 5,C 4,C 3,C 2) 0.01 0.000003 -0.01 0.00 + 48. D(H 11,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 + 49. D(C 6,C 5,C 4,H 10) 180.00 -0.000001 0.00 180.00 + 50. D(C 6,C 5,C 4,C 3) -0.01 -0.000001 0.00 -0.00 + 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 -0.00 + 52. D(H 12,C 6,C 5,H 11) 0.00 -0.000000 0.00 0.00 + 53. D(H 12,C 6,C 5,C 4) -180.00 0.000001 -0.00 -180.00 + 54. D(C 7,C 6,C 5,H 11) 180.00 -0.000001 0.00 180.00 + 55. D(C 7,C 6,C 5,C 4) -0.00 -0.000000 0.00 0.00 + 56. D(H 13,C 7,C 6,H 12) -0.00 0.000001 -0.00 -0.00 + 57. D(C 2,C 7,C 6,H 12) -180.00 -0.000001 0.00 -180.00 + 58. D(C 2,C 7,C 6,C 5) 0.01 0.000000 -0.00 0.00 + 59. D(H 13,C 7,C 2,C 3) 180.00 0.000000 -0.00 180.00 + 60. D(H 13,C 7,C 2,C 1) 0.00 0.000004 -0.01 -0.01 + 61. D(H 13,C 7,C 6,C 5) -180.00 0.000002 -0.00 -180.00 + 62. D(C 6,C 7,C 2,C 3) -0.00 0.000002 -0.00 -0.01 + 63. D(C 6,C 7,C 2,C 1) -180.00 0.000005 -0.01 -180.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.458 %) +Internal coordinates : 0.000 s ( 1.319 %) +B/P matrices and projection : 0.000 s (32.778 %) +Hessian update/contruction : 0.000 s (15.000 %) +Making the step : 0.000 s (25.486 %) +Converting the step to Cartesian: 0.000 s ( 3.264 %) +Storing new data : 0.000 s ( 1.806 %) +Checking convergence : 0.000 s ( 2.222 %) +Final printing : 0.000 s (16.597 %) +Total time : 0.001 s + +Time for energy+gradient : 4.299 s +Time for complete geometry iter : 4.826 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.929802 1.241954 -0.496585 + C 2.328029 0.187940 -0.391730 + C 0.867407 0.068511 -0.146390 + C 0.262937 -1.201488 -0.032583 + C -1.116466 -1.307289 0.198901 + C -1.897761 -0.145825 0.317635 + C -1.298615 1.125511 0.204737 + C 0.076911 1.231686 -0.026035 + H 2.872611 -0.804314 -0.467163 + H 0.881902 -2.109676 -0.126919 + H -1.577165 -2.303199 0.285907 + H -2.980150 -0.230444 0.499245 + H -1.915317 2.032506 0.298592 + H 0.565877 2.214126 -0.117612 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.536523 2.346952 -0.938410 + 1 C 6.0000 0 12.011 4.399337 0.355155 -0.740262 + 2 C 6.0000 0 12.011 1.639162 0.129467 -0.276637 + 3 C 6.0000 0 12.011 0.496879 -2.270484 -0.061573 + 4 C 6.0000 0 12.011 -2.109815 -2.470418 0.375868 + 5 C 6.0000 0 12.011 -3.586248 -0.275569 0.600243 + 6 C 6.0000 0 12.011 -2.454026 2.126907 0.386897 + 7 C 6.0000 0 12.011 0.145341 2.327550 -0.049200 + 8 H 1.0000 0 1.008 5.428447 -1.519933 -0.882810 + 9 H 1.0000 0 1.008 1.666554 -3.986711 -0.239842 + 10 H 1.0000 0 1.008 -2.980411 -4.352415 0.540286 + 11 H 1.0000 0 1.008 -5.631668 -0.435476 0.943436 + 12 H 1.0000 0 1.008 -3.619424 3.840880 0.564257 + 13 H 1.0000 0 1.008 1.069353 4.184092 -0.222255 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.218224464387 0.00000000 0.00000000 + C 2 1 0 1.485890275409 124.70339418 0.00000000 + C 3 2 1 1.411110999809 120.44655960 180.35710669 + C 4 3 2 1.402687189049 120.16209273 180.00668176 + C 5 4 3 1.404819735612 119.90136006 0.00000000 + C 6 5 4 1.409970089670 120.15774098 0.00000000 + C 7 6 5 1.398785459113 119.96837588 0.00000000 + H 2 1 3 1.134384061886 120.92630761 180.70520568 + H 4 3 2 1.103097026226 119.58516252 0.00000000 + H 5 4 3 1.100749910417 119.52952336 179.99913305 + H 6 5 4 1.100776774420 119.81831223 179.99724301 + H 7 6 5 1.100804751159 119.87022057 180.00206676 + H 8 7 6 1.101209433003 121.20364359 180.00015154 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.302110607335 0.00000000 0.00000000 + C 2 1 0 2.807925685580 124.70339418 0.00000000 + C 3 2 1 2.666613334203 120.44655960 180.35710669 + C 4 3 2 2.650694638862 120.16209273 180.00668176 + C 5 4 3 2.654724567835 119.90136006 0.00000000 + C 6 5 4 2.664457326497 120.15774098 0.00000000 + C 7 6 5 2.643321437834 119.96837588 0.00000000 + H 2 1 3 2.143675207650 120.92630761 180.70520568 + H 4 3 2 2.084551278711 119.58516252 0.00000000 + H 5 4 3 2.080115872626 119.52952336 179.99913305 + H 6 5 4 2.080166638235 119.81831223 179.99724301 + H 7 6 5 2.080219506610 119.87022057 180.00206676 + H 8 7 6 2.080984244467 121.20364359 180.00015154 + + + + ************************************************************ + * 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2098 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5734 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 757 shell pairs + la=1 lb=1: 242 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 167 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.20 + MB left = 4089.80 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.609054992098 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.192e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 67611 +Total number of batches ... 1063 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4829 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8992540440752350 0.00e+00 2.64e-04 1.63e-03 6.88e-03 0.700 0.1 + 2 -344.8993049681016032 -5.09e-05 2.37e-04 1.46e-03 5.24e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -344.8993426854440827 -3.77e-05 1.76e-04 1.05e-03 3.76e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -344.8993690595429484 -2.64e-05 4.22e-04 2.52e-03 2.65e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -344.8994306274902897 -6.16e-05 3.76e-05 2.86e-04 3.75e-05 0.1 + 6 -344.8994305440194807 8.35e-08 2.48e-05 3.00e-04 1.09e-04 0.1 + 7 -344.8994306649273653 -1.21e-07 1.60e-05 8.12e-05 2.70e-05 0.1 + 8 -344.8994306579923546 6.94e-09 8.22e-06 4.73e-05 2.90e-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 : -344.89943067584778 Eh -9385.19064 eV + +Components: +Nuclear Repulsion : 318.60905499209792 Eh 8669.79315 eV +Electronic Energy : -663.50848566794571 Eh -18054.98379 eV +One Electron Energy: -1097.49746243690606 Eh -29864.42423 eV +Two Electron Energy: 433.98897676896030 Eh 11809.44044 eV + +Virial components: +Potential Energy : -686.27059301659710 Eh -18674.37222 eV +Kinetic Energy : 341.37116234074927 Eh 9289.18158 eV +Virial Ratio : 2.01033557817510 + +DFT components: +N(Alpha) : 28.000018373168 electrons +N(Beta) : 28.000018373168 electrons +N(Total) : 56.000036746336 electrons +E(X) : -46.354870650488 Eh +E(C) : -1.857895208396 Eh +E(XC) : -48.212765858885 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9350e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7310e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.2234e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6533e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.8953e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6404e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013923986 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.913354661618 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000323686 0.000127686 -0.000054607 + 2 C : 0.000378886 0.000005763 -0.000063438 + 3 C : 0.000168515 0.000005986 -0.000028326 + 4 C : 0.000010509 -0.000295424 0.000001003 + 5 C : -0.000207406 -0.000268844 0.000037296 + 6 C : -0.000308442 -0.000024267 0.000051730 + 7 C : -0.000265918 0.000227069 0.000042026 + 8 C : -0.000040388 0.000249031 0.000004007 + 9 H : 0.000110773 -0.000001248 -0.000018311 + 10 H : 0.000032109 -0.000122823 -0.000004178 + 11 H : -0.000053205 -0.000098218 0.000009880 + 12 H : -0.000104602 -0.000007895 0.000017553 + 13 H : -0.000070093 0.000090212 0.000010795 + 14 H : 0.000025577 0.000112973 -0.000005430 + +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 ... 0.0009329119 +RMS gradient ... 0.0001439514 +MAX gradient ... 0.0003788856 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.000664553 -0.001730793 0.000594290 + 2 C : 0.000074849 0.001946424 -0.001327883 + 3 C : 0.001115493 0.001095245 0.000188964 + 4 C : -0.000221460 -0.001368617 0.000082259 + 5 C : -0.001501608 0.000737628 0.000207105 + 6 C : -0.001439489 -0.000853572 0.000254080 + 7 C : 0.000457076 0.002086388 -0.000117526 + 8 C : 0.001439974 -0.001303592 -0.000204237 + 9 H : 0.000973891 -0.000110719 0.000272210 + 10 H : -0.000173788 -0.000614692 0.000041479 + 11 H : 0.000909604 -0.000538324 -0.000152030 + 12 H : 0.000090885 -0.000188926 -0.000007691 + 13 H : -0.000119460 0.000026444 0.000018825 + 14 H : -0.000941415 0.000817107 0.000150156 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000301161 0.0000063970 -0.0002484439 + +Norm of the Cartesian gradient ... 0.0056634371 +RMS gradient ... 0.0008738873 +MAX gradient ... 0.0020863878 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.519 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 3.5%) +RI-J Coulomb gradient .... 0.123 sec ( 23.8%) +XC gradient .... 0.322 sec ( 62.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14 +Number of internal coordinates .... 63 +Current Energy .... -344.913354662 Eh +Current gradient norm .... 0.005663437 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 .... 0.996403531 +Lowest eigenvalues of augmented Hessian: + -0.000188191 0.014063234 0.016082442 0.024613780 0.029104592 +Length of the computed step .... 0.085040749 +The final length of the internal step .... 0.085040749 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0107141273 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0148362646 RMS(Int)= 2.0906051906 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000094776 +Previously predicted energy change .... -0.000116036 +Actually observed energy change .... -0.000151634 +Ratio of predicted to observed change .... 1.306781386 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001516343 0.0000050000 NO + RMS gradient 0.0006136783 0.0001000000 NO + MAX gradient 0.0019421044 0.0003000000 NO + RMS step 0.0107141273 0.0020000000 NO + MAX step 0.0405711541 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0027 Max(Angles) 0.92 + Max(Dihed) 2.32 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) 1.2182 -0.001874 0.0008 1.2190 + 2. B(C 2,C 1) 1.4859 0.000462 -0.0007 1.4852 + 3. B(C 3,C 2) 1.4111 0.001942 -0.0027 1.4084 + 4. B(C 4,C 3) 1.4027 0.000830 -0.0005 1.4022 + 5. B(C 5,C 4) 1.4048 0.000359 0.0005 1.4053 + 6. B(C 6,C 5) 1.4100 0.001640 -0.0020 1.4080 + 7. B(C 7,C 2) 1.4115 0.000412 0.0009 1.4124 + 8. B(C 7,C 6) 1.3988 0.000683 -0.0007 1.3981 + 9. B(H 8,C 1) 1.1344 0.000543 0.0017 1.1361 + 10. B(H 9,C 3) 1.1031 0.000406 -0.0005 1.1026 + 11. B(H 10,C 4) 1.1007 0.000095 -0.0006 1.1001 + 12. B(H 11,C 5) 1.1008 -0.000076 0.0003 1.1011 + 13. B(H 12,C 6) 1.1008 0.000090 -0.0000 1.1008 + 14. B(H 13,C 7) 1.1012 0.000298 -0.0007 1.1005 + 15. A(C 2,C 1,H 8) 114.37 0.000903 -0.63 113.74 + 16. A(O 0,C 1,C 2) 124.70 -0.000212 0.59 125.29 + 17. A(O 0,C 1,H 8) 120.93 -0.000700 0.04 120.96 + 18. A(C 1,C 2,C 7) 119.89 -0.000329 0.12 120.02 + 19. A(C 1,C 2,C 3) 120.45 0.001026 -0.47 119.98 + 20. A(C 3,C 2,C 7) 119.66 -0.000697 0.35 120.01 + 21. A(C 2,C 3,H 9) 119.59 0.000497 -0.24 119.34 + 22. A(C 2,C 3,C 4) 120.16 0.000031 0.11 120.27 + 23. A(C 4,C 3,H 9) 120.25 -0.000528 0.13 120.39 + 24. A(C 5,C 4,H 10) 120.57 0.000851 -0.40 120.17 + 25. A(C 3,C 4,H 10) 119.53 -0.001372 0.83 120.36 + 26. A(C 3,C 4,C 5) 119.90 0.000521 -0.43 119.47 + 27. A(C 4,C 5,C 6) 120.16 -0.000524 0.32 120.47 + 28. A(C 6,C 5,H 11) 120.02 0.000471 -0.22 119.81 + 29. A(C 4,C 5,H 11) 119.82 0.000054 -0.10 119.72 + 30. A(C 7,C 6,H 12) 120.16 0.000080 -0.19 119.97 + 31. A(C 5,C 6,H 12) 119.87 -0.000106 0.07 119.94 + 32. A(C 5,C 6,C 7) 119.97 0.000027 0.12 120.09 + 33. A(C 6,C 7,H 13) 121.20 -0.001595 0.92 122.13 + 34. A(C 2,C 7,H 13) 118.65 0.000951 -0.46 118.19 + 35. A(C 2,C 7,C 6) 120.15 0.000643 -0.46 119.68 + 36. D(C 3,C 2,C 1,O 0) -179.64 0.000432 -2.28 -181.92 + 37. D(C 7,C 2,C 1,O 0) 0.36 0.000447 -2.32 -1.96 + 38. D(C 3,C 2,C 1,H 8) -0.31 -0.000422 2.17 1.86 + 39. D(C 7,C 2,C 1,H 8) 179.70 -0.000407 2.12 181.82 + 40. D(C 4,C 3,C 2,C 7) 0.00 0.000013 -0.03 -0.03 + 41. D(H 9,C 3,C 2,C 1) -0.00 0.000018 -0.05 -0.05 + 42. D(H 9,C 3,C 2,C 7) 180.00 0.000003 -0.01 179.99 + 43. D(C 4,C 3,C 2,C 1) -179.99 0.000028 -0.07 -180.07 + 44. D(H 10,C 4,C 3,H 9) 0.01 0.000004 -0.01 -0.00 + 45. D(H 10,C 4,C 3,C 2) 180.00 -0.000007 0.01 180.01 + 46. D(C 5,C 4,C 3,H 9) -179.99 0.000000 0.00 -179.99 + 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000010 0.02 0.02 + 48. D(H 11,C 5,C 4,C 3) 180.00 0.000004 -0.01 179.99 + 49. D(C 6,C 5,C 4,H 10) 180.00 0.000001 -0.00 180.00 + 50. D(C 6,C 5,C 4,C 3) -0.00 0.000005 -0.01 -0.01 + 51. D(H 11,C 5,C 4,H 10) -0.00 0.000001 -0.00 -0.00 + 52. D(H 12,C 6,C 5,H 11) 0.00 -0.000003 0.01 0.01 + 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000004 0.01 -179.99 + 54. D(C 7,C 6,C 5,H 11) 180.00 -0.000002 0.01 180.01 + 55. D(C 7,C 6,C 5,C 4) -0.00 -0.000003 0.01 0.01 + 56. D(H 13,C 7,C 6,H 12) -0.00 -0.000006 0.02 0.01 + 57. D(C 2,C 7,C 6,H 12) -180.00 0.000007 -0.02 -180.02 + 58. D(C 2,C 7,C 6,C 5) 0.00 0.000006 -0.02 -0.01 + 59. D(H 13,C 7,C 2,C 3) 180.00 0.000002 -0.01 179.99 + 60. D(H 13,C 7,C 2,C 1) -0.01 -0.000013 0.03 0.03 + 61. D(H 13,C 7,C 6,C 5) -180.00 -0.000007 0.02 -179.98 + 62. D(C 6,C 7,C 2,C 3) -0.01 -0.000011 0.03 0.02 + 63. D(C 6,C 7,C 2,C 1) 179.99 -0.000026 0.07 180.06 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.535 %) +Internal coordinates : 0.000 s ( 1.256 %) +B/P matrices and projection : 0.001 s (35.380 %) +Hessian update/contruction : 0.000 s (13.817 %) +Making the step : 0.000 s (24.564 %) +Converting the step to Cartesian: 0.000 s ( 3.699 %) +Storing new data : 0.000 s ( 1.814 %) +Checking convergence : 0.000 s ( 1.954 %) +Final printing : 0.000 s (15.911 %) +Total time : 0.001 s + +Time for energy+gradient : 3.753 s +Time for complete geometry iter : 4.314 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.936398 1.233988 -0.516403 + C 2.326273 0.188392 -0.373570 + C 0.864558 0.074243 -0.136483 + C 0.266503 -1.196206 -0.027195 + C -1.112664 -1.311215 0.197980 + C -1.893653 -0.148591 0.313269 + C -1.300486 1.123748 0.204564 + C 0.074627 1.239245 -0.019821 + H 2.850969 -0.813366 -0.482385 + H 0.893545 -2.098331 -0.120216 + H -1.581309 -2.302847 0.283790 + H -2.977090 -0.234055 0.489888 + H -1.920508 2.028645 0.296480 + H 0.572840 2.216348 -0.109901 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.548987 2.331900 -0.975860 + 1 C 6.0000 0 12.011 4.396019 0.356009 -0.705945 + 2 C 6.0000 0 12.011 1.633778 0.140299 -0.257916 + 3 C 6.0000 0 12.011 0.503617 -2.260502 -0.051391 + 4 C 6.0000 0 12.011 -2.102630 -2.477838 0.374129 + 5 C 6.0000 0 12.011 -3.578486 -0.280796 0.591993 + 6 C 6.0000 0 12.011 -2.457562 2.123576 0.386571 + 7 C 6.0000 0 12.011 0.141024 2.341834 -0.037456 + 8 H 1.0000 0 1.008 5.387550 -1.537039 -0.911575 + 9 H 1.0000 0 1.008 1.688556 -3.965270 -0.227176 + 10 H 1.0000 0 1.008 -2.988242 -4.351750 0.536285 + 11 H 1.0000 0 1.008 -5.625884 -0.442299 0.925754 + 12 H 1.0000 0 1.008 -3.629234 3.833583 0.560267 + 13 H 1.0000 0 1.008 1.082511 4.188291 -0.207683 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.218985567334 0.00000000 0.00000000 + C 2 1 0 1.485210830597 125.25590433 0.00000000 + C 3 2 1 1.408422939305 119.97515738 178.07599200 + C 4 3 2 1.402152378574 120.27269412 179.93437322 + C 5 4 3 1.405322569917 119.46835689 0.02358885 + C 6 5 4 1.408016194569 120.47270073 0.00000000 + C 7 6 5 1.398078131748 120.09270368 0.00000000 + H 2 1 3 1.136073846648 120.92801040 175.96190514 + H 4 3 2 1.102571798063 119.34127939 359.94912439 + H 5 4 3 1.100147859115 120.36186478 180.01232255 + H 6 5 4 1.101059910338 119.72160209 179.98674562 + H 7 6 5 1.100779009296 119.94066836 180.01254704 + H 8 7 6 1.100482494036 122.12534137 180.02006294 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.303548883464 0.00000000 0.00000000 + C 2 1 0 2.806641720961 125.25590433 0.00000000 + C 3 2 1 2.661533636019 119.97515738 178.07599200 + C 4 3 2 2.649683993532 120.27269412 179.93437322 + C 5 4 3 2.655674786962 119.46835689 0.02358885 + C 6 5 4 2.660764999862 120.47270073 0.00000000 + C 7 6 5 2.641984782828 120.09270368 0.00000000 + H 2 1 3 2.146868438076 120.92801040 175.96190514 + H 4 3 2 2.083558741324 119.34127939 359.94912439 + H 5 4 3 2.078978160547 120.36186478 180.01232255 + H 6 5 4 2.080701687578 119.72160209 179.98674562 + H 7 6 5 2.080170861539 119.94066836 180.01254704 + H 8 7 6 2.079610528903 122.12534137 180.02006294 + + + + ************************************************************ + * 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2098 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5736 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 757 shell pairs + la=1 lb=1: 242 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 167 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.20 + MB left = 4089.80 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.684344726542 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.181e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 67606 +Total number of batches ... 1062 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4829 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8984744207731410 0.00e+00 4.50e-04 4.02e-03 1.44e-02 0.700 0.1 + 2 -344.8987052847131736 -2.31e-04 4.18e-04 3.62e-03 1.11e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -344.8988823997979125 -1.77e-04 3.19e-04 2.63e-03 7.95e-03 0.700 0.1 + 4 -344.8990075783092379 -1.25e-04 7.80e-04 6.22e-03 5.64e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -344.8992997368687838 -2.92e-04 3.74e-05 2.17e-04 1.46e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -344.8993001057167476 -3.69e-07 6.93e-05 3.93e-04 1.07e-04 0.1 + 7 -344.8993000536909221 5.20e-08 4.84e-05 5.16e-04 1.80e-04 0.1 + 8 -344.8993002467681208 -1.93e-07 4.33e-05 2.34e-04 6.57e-05 0.1 + 9 -344.8993003245442424 -7.78e-08 1.51e-05 1.00e-04 3.04e-05 0.1 + 10 -344.8993003385251086 -1.40e-08 1.38e-05 7.45e-05 2.75e-05 0.1 + 11 -344.8993003556116719 -1.71e-08 5.96e-06 4.22e-05 9.90e-06 0.1 + 12 -344.8993003552740220 3.38e-10 3.93e-06 2.35e-05 9.48e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -344.89930035806606 Eh -9385.18710 eV + +Components: +Nuclear Repulsion : 318.68434472654235 Eh 8671.84189 eV +Electronic Energy : -663.58364508460841 Eh -18057.02898 eV +One Electron Energy: -1097.63617313840314 Eh -29868.19874 eV +Two Electron Energy: 434.05252805379467 Eh 11811.16976 eV + +Virial components: +Potential Energy : -686.27881186418267 Eh -18674.59587 eV +Kinetic Energy : 341.37951150611656 Eh 9289.40877 eV +Virial Ratio : 2.01031048652106 + +DFT components: +N(Alpha) : 28.000022450877 electrons +N(Beta) : 28.000022450877 electrons +N(Total) : 56.000044901754 electrons +E(X) : -46.356660956782 Eh +E(C) : -1.858065389649 Eh +E(XC) : -48.214726346431 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.3765e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3482e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.9269e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4596e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.4763e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.9732e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013931359 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.913231717131 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000324645 0.000126517 -0.000057912 + 2 C : 0.000379085 0.000005370 -0.000061065 + 3 C : 0.000166888 0.000006711 -0.000026499 + 4 C : 0.000011801 -0.000293914 0.000002133 + 5 C : -0.000207845 -0.000270031 0.000036733 + 6 C : -0.000308033 -0.000025096 0.000050402 + 7 C : -0.000265613 0.000226489 0.000041401 + 8 C : -0.000041772 0.000251185 0.000005585 + 9 H : 0.000110857 -0.000001657 -0.000019022 + 10 H : 0.000032829 -0.000122371 -0.000003856 + 11 H : -0.000053434 -0.000098221 0.000009642 + 12 H : -0.000104710 -0.000008153 0.000017051 + 13 H : -0.000070317 0.000090065 0.000010542 + 14 H : 0.000025618 0.000113107 -0.000005134 + +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 ... 0.0009330479 +RMS gradient ... 0.0001439724 +MAX gradient ... 0.0003790852 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000451651 -0.000880844 -0.002729137 + 2 C : -0.000167157 0.002818173 0.007442506 + 3 C : -0.000491719 -0.001735480 -0.002111110 + 4 C : 0.000513889 0.000958435 -0.000264911 + 5 C : -0.000634376 -0.001635037 0.000319423 + 6 C : 0.000122108 0.000530728 -0.000060097 + 7 C : 0.000003209 -0.000695289 0.000134240 + 8 C : 0.000127748 0.001687047 -0.000172988 + 9 H : 0.000124954 -0.000971128 -0.002533522 + 10 H : -0.000255405 -0.000124262 -0.000019539 + 11 H : 0.000037195 0.000152155 0.000009159 + 12 H : -0.000021734 -0.000128214 -0.000021909 + 13 H : 0.000248622 0.000147879 -0.000019805 + 14 H : -0.000058986 -0.000124164 0.000027690 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000510090 0.0000092035 -0.0001938622 + +Norm of the Cartesian gradient ... 0.0097585031 +RMS gradient ... 0.0015057697 +MAX gradient ... 0.0074425059 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.465 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.6%) +RI-J Coulomb gradient .... 0.123 sec ( 26.3%) +XC gradient .... 0.284 sec ( 61.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14 +Number of internal coordinates .... 63 +Current Energy .... -344.913231717 Eh +Current gradient norm .... 0.009758503 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 .... 0.997588924 +Lowest eigenvalues of augmented Hessian: + -0.000363668 0.014063317 0.024597765 0.029104580 0.029119494 +Length of the computed step .... 0.069567586 +The final length of the internal step .... 0.069567586 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0087646920 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0100369058 RMS(Int)= 2.0910262460 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000182714 +Previously predicted energy change .... -0.000094776 +Actually observed energy change .... 0.000122944 +Ratio of predicted to observed change .... 1.297209141 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0001229445 0.0000050000 NO + RMS gradient 0.0007286471 0.0001000000 NO + MAX gradient 0.0025196477 0.0003000000 NO + RMS step 0.0087646920 0.0020000000 NO + MAX step 0.0354033706 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0018 Max(Angles) 0.28 + Max(Dihed) 2.03 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) 1.2190 -0.000207 0.0005 1.2195 + 2. B(C 2,C 1) 1.4852 0.000129 -0.0003 1.4849 + 3. B(C 3,C 2) 1.4084 0.000024 -0.0002 1.4083 + 4. B(C 4,C 3) 1.4022 0.000400 -0.0004 1.4017 + 5. B(C 5,C 4) 1.4053 0.000355 -0.0005 1.4048 + 6. B(C 6,C 5) 1.4080 0.000300 -0.0003 1.4077 + 7. B(C 7,C 2) 1.4124 0.000569 -0.0007 1.4117 + 8. B(C 7,C 6) 1.3981 0.000033 -0.0001 1.3979 + 9. B(H 8,C 1) 1.1361 0.001154 -0.0018 1.1343 + 10. B(H 9,C 3) 1.1026 -0.000041 -0.0001 1.1025 + 11. B(H 10,C 4) 1.1001 -0.000152 0.0002 1.1004 + 12. B(H 11,C 5) 1.1011 0.000028 -0.0000 1.1010 + 13. B(H 12,C 6) 1.1008 -0.000021 -0.0000 1.1008 + 14. B(H 13,C 7) 1.1005 -0.000140 0.0001 1.1006 + 15. A(C 2,C 1,H 8) 113.71 -0.000982 0.18 113.89 + 16. A(O 0,C 1,C 2) 125.26 0.001667 -0.28 124.98 + 17. A(O 0,C 1,H 8) 120.93 -0.000961 0.13 121.06 + 18. A(C 1,C 2,C 7) 120.02 -0.000107 -0.00 120.01 + 19. A(C 1,C 2,C 3) 119.98 -0.000143 0.07 120.04 + 20. A(C 3,C 2,C 7) 120.01 0.000250 -0.07 119.94 + 21. A(C 2,C 3,H 9) 119.34 0.000042 0.02 119.36 + 22. A(C 2,C 3,C 4) 120.27 0.000482 -0.07 120.20 + 23. A(C 4,C 3,H 9) 120.39 -0.000524 0.05 120.44 + 24. A(C 5,C 4,H 10) 120.17 0.000348 0.01 120.18 + 25. A(C 3,C 4,H 10) 120.36 0.000412 -0.15 120.21 + 26. A(C 3,C 4,C 5) 119.47 -0.000760 0.14 119.61 + 27. A(C 4,C 5,C 6) 120.47 0.000253 -0.07 120.40 + 28. A(C 6,C 5,H 11) 119.81 0.000009 0.02 119.83 + 29. A(C 4,C 5,H 11) 119.72 -0.000262 0.05 119.77 + 30. A(C 7,C 6,H 12) 119.97 -0.000540 0.09 120.06 + 31. A(C 5,C 6,H 12) 119.94 0.000052 -0.02 119.92 + 32. A(C 5,C 6,C 7) 120.09 0.000488 -0.07 120.02 + 33. A(C 6,C 7,H 13) 122.13 0.000355 -0.16 121.97 + 34. A(C 2,C 7,H 13) 118.19 0.000358 0.02 118.21 + 35. A(C 2,C 7,C 6) 119.68 -0.000713 0.14 119.82 + 36. D(C 3,C 2,C 1,O 0) 178.08 -0.002432 1.99 180.06 + 37. D(C 7,C 2,C 1,O 0) -1.96 -0.002520 2.03 0.07 + 38. D(C 3,C 2,C 1,H 8) 1.86 0.002430 -1.96 -0.10 + 39. D(C 7,C 2,C 1,H 8) -178.18 0.002342 -1.92 -180.10 + 40. D(C 4,C 3,C 2,C 7) -0.03 -0.000080 0.03 0.00 + 41. D(H 9,C 3,C 2,C 1) -0.05 -0.000106 0.05 -0.00 + 42. D(H 9,C 3,C 2,C 7) 179.99 -0.000018 0.01 179.99 + 43. D(C 4,C 3,C 2,C 1) 179.93 -0.000168 0.07 180.00 + 44. D(H 10,C 4,C 3,H 9) -0.00 -0.000020 0.01 0.00 + 45. D(H 10,C 4,C 3,C 2) -179.99 0.000043 -0.02 -180.00 + 46. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 + 47. D(C 5,C 4,C 3,C 2) 0.02 0.000062 -0.02 0.00 + 48. D(H 11,C 5,C 4,C 3) 179.99 -0.000023 0.01 180.00 + 49. D(C 6,C 5,C 4,H 10) 180.00 -0.000009 0.00 180.00 + 50. D(C 6,C 5,C 4,C 3) -0.01 -0.000029 0.01 -0.00 + 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000003 0.00 -0.00 + 52. D(H 12,C 6,C 5,H 11) 0.01 0.000015 -0.01 0.01 + 53. D(H 12,C 6,C 5,C 4) -179.99 0.000020 -0.01 -180.00 + 54. D(C 7,C 6,C 5,H 11) -179.99 0.000007 -0.00 -180.00 + 55. D(C 7,C 6,C 5,C 4) 0.01 0.000013 -0.01 0.00 + 56. D(H 13,C 7,C 6,H 12) 0.02 0.000040 -0.02 -0.00 + 57. D(C 2,C 7,C 6,H 12) 179.99 -0.000037 0.01 180.00 + 58. D(C 2,C 7,C 6,C 5) -0.01 -0.000030 0.01 0.00 + 59. D(H 13,C 7,C 2,C 3) 179.99 -0.000011 0.01 180.00 + 60. D(H 13,C 7,C 2,C 1) 0.03 0.000077 -0.03 -0.00 + 61. D(H 13,C 7,C 6,C 5) -179.98 0.000047 -0.02 -180.00 + 62. D(C 6,C 7,C 2,C 3) 0.02 0.000063 -0.02 -0.00 + 63. D(C 6,C 7,C 2,C 1) -179.94 0.000151 -0.06 -180.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.272 %) +Internal coordinates : 0.000 s ( 1.205 %) +B/P matrices and projection : 0.000 s (32.530 %) +Hessian update/contruction : 0.000 s (11.446 %) +Making the step : 0.000 s (30.723 %) +Converting the step to Cartesian: 0.000 s ( 3.012 %) +Storing new data : 0.000 s ( 1.539 %) +Checking convergence : 0.000 s ( 1.874 %) +Final printing : 0.000 s (16.399 %) +Total time : 0.001 s + +Time for energy+gradient : 4.265 s +Time for complete geometry iter : 4.843 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.934438 1.236993 -0.500096 + C 2.324071 0.187104 -0.389047 + C 0.863857 0.072438 -0.144708 + C 0.265430 -1.197380 -0.032372 + C -1.112664 -1.309536 0.198163 + C -1.893431 -0.147640 0.316494 + C -1.299932 1.123923 0.205008 + C 0.074371 1.236579 -0.024896 + H 2.857075 -0.811173 -0.466037 + H 0.891038 -2.100170 -0.127612 + H -1.580417 -2.301683 0.285910 + H -2.976135 -0.232661 0.497516 + H -1.919212 2.029077 0.299087 + H 0.571515 2.214127 -0.117412 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.545284 2.337578 -0.945044 + 1 C 6.0000 0 12.011 4.391857 0.353576 -0.735193 + 2 C 6.0000 0 12.011 1.632453 0.136889 -0.273459 + 3 C 6.0000 0 12.011 0.501590 -2.262721 -0.061174 + 4 C 6.0000 0 12.011 -2.102630 -2.474664 0.374473 + 5 C 6.0000 0 12.011 -3.578066 -0.279000 0.598088 + 6 C 6.0000 0 12.011 -2.456516 2.123907 0.387409 + 7 C 6.0000 0 12.011 0.140540 2.336797 -0.047047 + 8 H 1.0000 0 1.008 5.399090 -1.532894 -0.880682 + 9 H 1.0000 0 1.008 1.683819 -3.968746 -0.241152 + 10 H 1.0000 0 1.008 -2.986556 -4.349551 0.540292 + 11 H 1.0000 0 1.008 -5.624081 -0.439666 0.940168 + 12 H 1.0000 0 1.008 -3.626785 3.834399 0.565193 + 13 H 1.0000 0 1.008 1.080007 4.184094 -0.221876 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.219486120556 0.00000000 0.00000000 + C 2 1 0 1.484949462898 125.00428027 0.00000000 + C 3 2 1 1.408252178209 120.04090309 180.06122994 + C 4 3 2 1.401737457512 120.20139312 180.00480222 + C 5 4 3 1.404848913471 119.60844652 0.00000000 + C 6 5 4 1.407673044855 120.40439819 0.00000000 + C 7 6 5 1.397947177853 120.02022798 0.00000000 + H 2 1 3 1.134274118380 121.08629960 180.17129329 + H 4 3 2 1.102490718608 119.36313279 0.00000000 + H 5 4 3 1.100386392543 120.20975897 179.99675553 + H 6 5 4 1.101020259123 119.76893414 179.99598315 + H 7 6 5 1.100754611656 119.92226474 180.00343768 + H 8 7 6 1.100595908978 121.96939701 179.99986268 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.304494791968 0.00000000 0.00000000 + C 2 1 0 2.806147807590 125.00428027 0.00000000 + C 3 2 1 2.661210944314 120.04090309 180.06122994 + C 4 3 2 2.648899906357 120.20139312 180.00480222 + C 5 4 3 2.654779705996 119.60844652 0.00000000 + C 6 5 4 2.660116540878 120.40439819 0.00000000 + C 7 6 5 2.641737315830 120.02022798 0.00000000 + H 2 1 3 2.143467444534 121.08629960 180.17129329 + H 4 3 2 2.083405523359 119.36313279 0.00000000 + H 5 4 3 2.079428923399 120.20975897 179.99675553 + H 6 5 4 2.080626757642 119.76893414 179.99598315 + H 7 6 5 2.080124756681 119.92226474 180.00343768 + H 8 7 6 2.079824852083 121.96939701 179.99986268 + + + + ************************************************************ + * 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2098 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5736 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 757 shell pairs + la=1 lb=1: 242 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 167 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.20 + MB left = 4089.80 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.770433596729 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.172e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 67609 +Total number of batches ... 1062 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4829 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8989533464139186 0.00e+00 3.17e-04 3.41e-03 1.20e-02 0.700 0.1 + 2 -344.8990986209765879 -1.45e-04 3.01e-04 3.08e-03 9.25e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -344.8992110311648958 -1.12e-04 2.33e-04 2.24e-03 6.65e-03 0.700 0.1 + 4 -344.8992906674492360 -7.96e-05 5.77e-04 5.29e-03 4.72e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -344.8994765342109758 -1.86e-04 3.70e-05 2.37e-04 1.65e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -344.8994767897721658 -2.56e-07 8.42e-05 7.76e-04 9.74e-05 0.1 + 7 -344.8994762584121645 5.31e-07 5.66e-05 6.80e-04 2.63e-04 0.1 + 8 -344.8994770143807500 -7.56e-07 2.61e-05 1.57e-04 3.53e-05 0.1 + 9 -344.8994770311552429 -1.68e-08 8.96e-06 7.07e-05 1.82e-05 0.1 + 10 -344.8994770374788459 -6.32e-09 9.44e-06 5.23e-05 1.68e-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 : -344.89947703997848 Eh -9385.19190 eV + +Components: +Nuclear Repulsion : 318.77043359672928 Eh 8674.18449 eV +Electronic Energy : -663.66991063670775 Eh -18059.37639 eV +One Electron Energy: -1097.81106737859704 Eh -29872.95786 eV +Two Electron Energy: 434.14115674188935 Eh 11813.58147 eV + +Virial components: +Potential Energy : -686.28451583109063 Eh -18674.75108 eV +Kinetic Energy : 341.38503879111209 Eh 9289.55918 eV +Virial Ratio : 2.01029464636562 + +DFT components: +N(Alpha) : 28.000023044642 electrons +N(Beta) : 28.000023044642 electrons +N(Total) : 56.000046089284 electrons +E(X) : -46.358091695389 Eh +E(C) : -1.858170220074 Eh +E(XC) : -48.216261915463 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.3236e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.2323e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.4390e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6491e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6797e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3276e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013934446 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.913411486403 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000324650 0.000127285 -0.000055196 + 2 C : 0.000378834 0.000005340 -0.000063139 + 3 C : 0.000166927 0.000006407 -0.000027876 + 4 C : 0.000011491 -0.000294189 0.000000989 + 5 C : -0.000207710 -0.000269502 0.000037261 + 6 C : -0.000307977 -0.000024811 0.000051511 + 7 C : -0.000265839 0.000226537 0.000041978 + 8 C : -0.000041555 0.000250282 0.000004377 + 9 H : 0.000110985 -0.000001693 -0.000018410 + 10 H : 0.000032709 -0.000122444 -0.000004237 + 11 H : -0.000053429 -0.000098247 0.000009876 + 12 H : -0.000104644 -0.000008061 0.000017498 + 13 H : -0.000070288 0.000090100 0.000010802 + 14 H : 0.000025846 0.000112995 -0.000005435 + +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 ... 0.0009328805 +RMS gradient ... 0.0001439466 +MAX gradient ... 0.0003788339 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000637276 0.000031667 0.000003494 + 2 C : -0.000979007 0.000687387 -0.000150910 + 3 C : -0.000170614 -0.000990538 0.000138744 + 4 C : 0.000388307 0.000714875 -0.000065829 + 5 C : -0.000383633 -0.000473590 0.000056956 + 6 C : 0.000219748 0.000405918 -0.000038712 + 7 C : 0.000009093 -0.000492303 -0.000001494 + 8 C : 0.000209506 0.000515882 -0.000032468 + 9 H : 0.000217357 -0.000337943 0.000065246 + 10 H : -0.000195935 -0.000055781 0.000030646 + 11 H : 0.000131584 -0.000006006 -0.000025809 + 12 H : -0.000011426 -0.000062508 0.000003270 + 13 H : 0.000114921 0.000069213 -0.000018296 + 14 H : -0.000187177 -0.000006272 0.000035161 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000478488 0.0000096810 -0.0002185996 + +Norm of the Cartesian gradient ... 0.0022325317 +RMS gradient ... 0.0003444871 +MAX gradient ... 0.0009905379 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.479 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 3.6%) +RI-J Coulomb gradient .... 0.125 sec ( 26.0%) +XC gradient .... 0.298 sec ( 62.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14 +Number of internal coordinates .... 63 +Current Energy .... -344.913411486 Eh +Current gradient norm .... 0.002232532 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 .... 0.999985703 +Lowest eigenvalues of augmented Hessian: + -0.000006307 0.014063323 0.024596745 0.029104584 0.029119176 +Length of the computed step .... 0.005347301 +The final length of the internal step .... 0.005347301 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0006736966 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0015019777 RMS(Int)= 1.5831853723 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003154 +Previously predicted energy change .... -0.000182714 +Actually observed energy change .... -0.000179769 +Ratio of predicted to observed change .... 0.983884518 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001797693 0.0000050000 NO + RMS gradient 0.0001818641 0.0001000000 NO + MAX gradient 0.0007853421 0.0003000000 NO + RMS step 0.0006736966 0.0020000000 YES + MAX step 0.0025931403 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.15 + Max(Dihed) 0.07 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) 1.2195 0.000349 -0.0002 1.2193 + 2. B(C 2,C 1) 1.4849 -0.000079 0.0002 1.4851 + 3. B(C 3,C 2) 1.4083 -0.000378 0.0005 1.4087 + 4. B(C 4,C 3) 1.4017 0.000066 -0.0000 1.4017 + 5. B(C 5,C 4) 1.4048 0.000020 -0.0001 1.4048 + 6. B(C 6,C 5) 1.4077 -0.000156 0.0002 1.4079 + 7. B(C 7,C 2) 1.4117 0.000129 -0.0002 1.4115 + 8. B(C 7,C 6) 1.3979 -0.000104 0.0001 1.3981 + 9. B(H 8,C 1) 1.1343 0.000392 -0.0007 1.1336 + 10. B(H 9,C 3) 1.1025 -0.000067 0.0001 1.1026 + 11. B(H 10,C 4) 1.1004 -0.000052 0.0001 1.1005 + 12. B(H 11,C 5) 1.1010 0.000017 -0.0000 1.1010 + 13. B(H 12,C 6) 1.1008 -0.000010 -0.0000 1.1008 + 14. B(H 13,C 7) 1.1006 -0.000094 0.0001 1.1007 + 15. A(C 2,C 1,H 8) 113.91 -0.000370 0.10 114.01 + 16. A(O 0,C 1,C 2) 125.00 0.000785 -0.15 124.86 + 17. A(O 0,C 1,H 8) 121.09 -0.000416 0.05 121.14 + 18. A(C 1,C 2,C 7) 120.01 -0.000024 -0.01 120.01 + 19. A(C 1,C 2,C 3) 120.04 -0.000052 0.04 120.09 + 20. A(C 3,C 2,C 7) 119.94 0.000076 -0.04 119.91 + 21. A(C 2,C 3,H 9) 119.36 0.000087 0.00 119.37 + 22. A(C 2,C 3,C 4) 120.20 0.000224 -0.04 120.16 + 23. A(C 4,C 3,H 9) 120.44 -0.000311 0.03 120.47 + 24. A(C 5,C 4,H 10) 120.18 0.000276 -0.01 120.17 + 25. A(C 3,C 4,H 10) 120.21 0.000011 -0.06 120.15 + 26. A(C 3,C 4,C 5) 119.61 -0.000287 0.07 119.68 + 27. A(C 4,C 5,C 6) 120.40 0.000048 -0.03 120.37 + 28. A(C 6,C 5,H 11) 119.83 0.000045 0.01 119.84 + 29. A(C 4,C 5,H 11) 119.77 -0.000093 0.02 119.79 + 30. A(C 7,C 6,H 12) 120.06 -0.000245 0.05 120.11 + 31. A(C 5,C 6,H 12) 119.92 0.000028 -0.01 119.91 + 32. A(C 5,C 6,C 7) 120.02 0.000217 -0.04 119.98 + 33. A(C 6,C 7,H 13) 121.97 -0.000037 -0.06 121.90 + 34. A(C 2,C 7,H 13) 118.21 0.000315 -0.01 118.20 + 35. A(C 2,C 7,C 6) 119.82 -0.000278 0.07 119.90 + 36. D(C 3,C 2,C 1,O 0) -179.94 0.000097 -0.06 -180.00 + 37. D(C 7,C 2,C 1,O 0) 0.06 0.000104 -0.07 -0.01 + 38. D(C 3,C 2,C 1,H 8) -0.10 -0.000099 0.07 -0.03 + 39. D(C 7,C 2,C 1,H 8) 179.90 -0.000092 0.06 179.96 + 40. D(C 4,C 3,C 2,C 7) 0.00 0.000003 -0.00 0.00 + 41. D(H 9,C 3,C 2,C 1) -0.00 0.000007 -0.01 -0.01 + 42. D(H 9,C 3,C 2,C 7) 179.99 -0.000001 0.00 180.00 + 43. D(C 4,C 3,C 2,C 1) -180.00 0.000011 -0.01 -180.01 + 44. D(H 10,C 4,C 3,H 9) 0.00 0.000002 -0.00 0.00 + 45. D(H 10,C 4,C 3,C 2) 180.00 -0.000002 0.00 180.00 + 46. D(C 5,C 4,C 3,H 9) -179.99 0.000002 -0.00 -180.00 + 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000002 0.00 0.00 + 48. D(H 11,C 5,C 4,C 3) 180.00 0.000000 0.00 180.00 + 49. D(C 6,C 5,C 4,H 10) -180.00 0.000001 -0.00 -180.00 + 50. D(C 6,C 5,C 4,C 3) -0.00 0.000001 -0.00 -0.00 + 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 -0.00 + 52. D(H 12,C 6,C 5,H 11) 0.00 -0.000001 0.00 0.01 + 53. D(H 12,C 6,C 5,C 4) -180.00 -0.000002 0.00 -179.99 + 54. D(C 7,C 6,C 5,H 11) -180.00 -0.000000 -0.00 -180.00 + 55. D(C 7,C 6,C 5,C 4) 0.00 -0.000001 0.00 0.00 + 56. D(H 13,C 7,C 6,H 12) -0.00 -0.000002 0.00 -0.00 + 57. D(C 2,C 7,C 6,H 12) 180.00 0.000003 -0.00 180.00 + 58. D(C 2,C 7,C 6,C 5) 0.00 0.000002 -0.00 -0.00 + 59. D(H 13,C 7,C 2,C 3) 180.00 0.000001 -0.00 180.00 + 60. D(H 13,C 7,C 2,C 1) -0.00 -0.000006 0.01 0.00 + 61. D(H 13,C 7,C 6,C 5) 180.00 -0.000002 0.00 180.00 + 62. D(C 6,C 7,C 2,C 3) -0.00 -0.000004 0.00 -0.00 + 63. D(C 6,C 7,C 2,C 1) 180.00 -0.000011 0.01 180.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.363 %) +Internal coordinates : 0.000 s ( 1.291 %) +B/P matrices and projection : 0.000 s (34.075 %) +Hessian update/contruction : 0.000 s (12.841 %) +Making the step : 0.000 s (26.686 %) +Converting the step to Cartesian: 0.000 s ( 2.367 %) +Storing new data : 0.000 s ( 1.363 %) +Checking convergence : 0.000 s ( 1.937 %) +Final printing : 0.000 s (18.077 %) +Total time : 0.001 s + +Time for energy+gradient : 4.307 s +Time for complete geometry iter : 4.856 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.931826 1.238414 -0.500100 + C 2.324793 0.186835 -0.388608 + C 0.864408 0.071627 -0.144619 + C 0.265248 -1.198348 -0.032226 + C -1.112952 -1.308982 0.198179 + C -1.893881 -0.147292 0.316475 + C -1.299785 1.124246 0.204957 + C 0.074764 1.235420 -0.024864 + H 2.859360 -0.809730 -0.466928 + H 0.890491 -2.101509 -0.127284 + H -1.580721 -2.301245 0.285901 + H -2.976576 -0.232077 0.497416 + H -1.918905 2.029509 0.298994 + H 0.571933 2.213132 -0.117295 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.540348 2.340263 -0.945052 + 1 C 6.0000 0 12.011 4.393222 0.353068 -0.734362 + 2 C 6.0000 0 12.011 1.633494 0.135355 -0.273291 + 3 C 6.0000 0 12.011 0.501246 -2.264550 -0.060899 + 4 C 6.0000 0 12.011 -2.103175 -2.473618 0.374505 + 5 C 6.0000 0 12.011 -3.578916 -0.278342 0.598051 + 6 C 6.0000 0 12.011 -2.456238 2.124517 0.387312 + 7 C 6.0000 0 12.011 0.141283 2.334606 -0.046986 + 8 H 1.0000 0 1.008 5.403408 -1.530169 -0.882366 + 9 H 1.0000 0 1.008 1.682785 -3.971276 -0.240532 + 10 H 1.0000 0 1.008 -2.987130 -4.348723 0.540275 + 11 H 1.0000 0 1.008 -5.624913 -0.438563 0.939980 + 12 H 1.0000 0 1.008 -3.626206 3.835217 0.565016 + 13 H 1.0000 0 1.008 1.080796 4.182213 -0.221655 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.219317964891 0.00000000 0.00000000 + C 2 1 0 1.485102159480 124.85400124 0.00000000 + C 3 2 1 1.408708676815 120.08544507 180.00084346 + C 4 3 2 1.401699964098 120.16321170 179.99399224 + C 5 4 3 1.404765750273 119.68062684 0.00000000 + C 6 5 4 1.407904760843 120.37222427 0.00000000 + C 7 6 5 1.398056265493 119.98119196 0.00000000 + H 2 1 3 1.133596042148 121.13753565 180.03288726 + H 4 3 2 1.102572029590 119.36671995 0.00000000 + H 5 4 3 1.100494854854 120.14538150 179.99807828 + H 6 5 4 1.100979600695 119.79097607 179.99755205 + H 7 6 5 1.100751703693 119.91022243 180.00564254 + H 8 7 6 1.100745215485 121.90467117 180.00198294 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.304177023813 0.00000000 0.00000000 + C 2 1 0 2.806436362313 124.85400124 0.00000000 + C 3 2 1 2.662073601658 120.08544507 180.00084346 + C 4 3 2 2.648829054072 120.16321170 179.99399224 + C 5 4 3 2.654622550329 119.68062684 0.00000000 + C 6 5 4 2.660554420638 120.37222427 0.00000000 + C 7 6 5 2.641943461594 119.98119196 0.00000000 + H 2 1 3 2.142186066157 121.13753565 180.03288726 + H 4 3 2 2.083559178847 119.36671995 0.00000000 + H 5 4 3 2.079633887464 120.14538150 179.99807828 + H 6 5 4 2.080549924347 119.79097607 179.99755205 + H 7 6 5 2.080119261426 119.91022243 180.00564254 + H 8 7 6 2.080107000491 121.90467117 180.00198294 + + + + ************************************************************ + * 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2098 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5735 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 757 shell pairs + la=1 lb=1: 242 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 167 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.20 + MB left = 4089.80 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.780327130971 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.173e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 67609 +Total number of batches ... 1062 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4829 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.8 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: 8.7 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 -344.8994747087344308 0.00e+00 1.64e-04 1.13e-03 5.82e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -344.8994806157703010 -5.91e-06 5.62e-05 3.11e-04 4.92e-05 0.1 + 3 -344.8994808321126015 -2.16e-07 4.55e-05 5.20e-04 6.89e-05 0.1 + 4 -344.8994807328594447 9.93e-08 3.33e-05 3.56e-04 9.96e-05 0.1 + 5 -344.8994808930138447 -1.60e-07 1.59e-05 1.35e-04 3.43e-05 0.1 + 6 -344.8994808737580229 1.93e-08 1.10e-05 6.37e-05 4.08e-05 0.1 + 7 -344.8994809072270868 -3.35e-08 3.14e-06 2.43e-05 3.25e-06 0.1 + 8 -344.8994809092484388 -2.02e-09 2.08e-06 1.64e-05 6.42e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -344.89948090931722 Eh -9385.19201 eV + +Components: +Nuclear Repulsion : 318.78032713097053 Eh 8674.45370 eV +Electronic Energy : -663.67980804028775 Eh -18059.64571 eV +One Electron Energy: -1097.83353328488693 Eh -29873.56918 eV +Two Electron Energy: 434.15372524459917 Eh 11813.92347 eV + +Virial components: +Potential Energy : -686.28465253314039 Eh -18674.75480 eV +Kinetic Energy : 341.38517162382317 Eh 9289.56279 eV +Virial Ratio : 2.01029426459497 + +DFT components: +N(Alpha) : 28.000022508739 electrons +N(Beta) : 28.000022508739 electrons +N(Total) : 56.000045017478 electrons +E(X) : -46.358118312811 Eh +E(C) : -1.858170194261 Eh +E(XC) : -48.216288507072 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0214e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6386e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0794e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3167e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.4231e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1927e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013934351 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.913415259953 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 O : 0.000324338 0.000127635 -0.000055219 + 2 C : 0.000378839 0.000005377 -0.000063062 + 3 C : 0.000167202 0.000006306 -0.000027890 + 4 C : 0.000011404 -0.000294483 0.000001032 + 5 C : -0.000207700 -0.000269328 0.000037239 + 6 C : -0.000308077 -0.000024699 0.000051497 + 7 C : -0.000266018 0.000226640 0.000041991 + 8 C : -0.000041271 0.000249948 0.000004355 + 9 H : 0.000110970 -0.000001664 -0.000018423 + 10 H : 0.000032662 -0.000122496 -0.000004218 + 11 H : -0.000053439 -0.000098229 0.000009872 + 12 H : -0.000104636 -0.000008019 0.000017487 + 13 H : -0.000070282 0.000090112 0.000010796 + 14 H : 0.000026006 0.000112900 -0.000005456 + +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 ... 0.0009329038 +RMS gradient ... 0.0001439502 +MAX gradient ... 0.0003788395 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : 0.000131240 -0.000122201 -0.000000323 + 2 C : -0.000297069 0.000280539 -0.000002731 + 3 C : 0.000009297 -0.000334027 0.000012391 + 4 C : 0.000202779 0.000263304 -0.000036513 + 5 C : -0.000319001 -0.000055237 0.000050812 + 6 C : 0.000021664 0.000137331 -0.000004694 + 7 C : 0.000002798 -0.000093191 0.000002980 + 8 C : 0.000266112 0.000039795 -0.000043218 + 9 H : 0.000088222 -0.000059377 0.000001872 + 10 H : -0.000116758 -0.000083705 0.000016992 + 11 H : 0.000162144 -0.000066458 -0.000029343 + 12 H : 0.000002206 -0.000035375 0.000000067 + 13 H : 0.000042906 0.000038284 -0.000004339 + 14 H : -0.000196541 0.000090318 0.000036047 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000418555 0.0000036943 -0.0002241731 + +Norm of the Cartesian gradient ... 0.0008653909 +RMS gradient ... 0.0001335327 +MAX gradient ... 0.0003340274 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.533 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.018 sec ( 3.3%) +RI-J Coulomb gradient .... 0.137 sec ( 25.8%) +XC gradient .... 0.336 sec ( 63.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 28.5 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 .... 14 +Number of internal coordinates .... 63 +Current Energy .... -344.913415260 Eh +Current gradient norm .... 0.000865391 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 .... 0.999995383 +Lowest eigenvalues of augmented Hessian: + -0.000001834 0.014063445 0.024602657 0.029104085 0.029120018 +Length of the computed step .... 0.003038788 +The final length of the internal step .... 0.003038788 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003828513 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0006598067 RMS(Int)= 1.1194633801 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000917 +Previously predicted energy change .... -0.000003154 +Actually observed energy change .... -0.000003774 +Ratio of predicted to observed change .... 1.196539404 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000037735 0.0000050000 YES + RMS gradient 0.0000787111 0.0001000000 YES + MAX gradient 0.0002587095 0.0003000000 YES + RMS step 0.0003828513 0.0020000000 YES + MAX step 0.0012680858 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.07 + Max(Dihed) 0.02 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) 1.2193 -0.000037 0.0000 1.2193 + 2. B(C 2,C 1) 1.4851 -0.000068 0.0001 1.4852 + 3. B(C 3,C 2) 1.4087 -0.000105 0.0001 1.4088 + 4. B(C 4,C 3) 1.4017 0.000079 -0.0001 1.4016 + 5. B(C 5,C 4) 1.4048 -0.000003 -0.0000 1.4048 + 6. B(C 6,C 5) 1.4079 -0.000016 -0.0000 1.4079 + 7. B(C 7,C 2) 1.4115 0.000066 -0.0001 1.4114 + 8. B(C 7,C 6) 1.3981 0.000016 -0.0000 1.3980 + 9. B(H 8,C 1) 1.1336 0.000090 -0.0003 1.1333 + 10. B(H 9,C 3) 1.1026 0.000002 -0.0000 1.1026 + 11. B(H 10,C 4) 1.1005 -0.000011 0.0000 1.1005 + 12. B(H 11,C 5) 1.1010 0.000001 -0.0000 1.1010 + 13. B(H 12,C 6) 1.1008 0.000006 -0.0000 1.1007 + 14. B(H 13,C 7) 1.1007 -0.000012 0.0000 1.1008 + 15. A(C 2,C 1,H 8) 114.01 -0.000057 0.01 114.02 + 16. A(O 0,C 1,C 2) 124.85 0.000224 -0.06 124.80 + 17. A(O 0,C 1,H 8) 121.14 -0.000167 0.04 121.18 + 18. A(C 1,C 2,C 7) 120.01 -0.000006 0.00 120.01 + 19. A(C 1,C 2,C 3) 120.09 0.000042 -0.02 120.07 + 20. A(C 3,C 2,C 7) 119.91 -0.000036 0.01 119.92 + 21. A(C 2,C 3,H 9) 119.37 0.000099 -0.03 119.34 + 22. A(C 2,C 3,C 4) 120.16 0.000096 -0.02 120.14 + 23. A(C 4,C 3,H 9) 120.47 -0.000195 0.05 120.52 + 24. A(C 5,C 4,H 10) 120.17 0.000216 -0.06 120.11 + 25. A(C 3,C 4,H 10) 120.15 -0.000162 0.05 120.20 + 26. A(C 3,C 4,C 5) 119.68 -0.000054 0.01 119.69 + 27. A(C 4,C 5,C 6) 120.37 -0.000040 0.01 120.38 + 28. A(C 6,C 5,H 11) 119.84 0.000062 -0.02 119.82 + 29. A(C 4,C 5,H 11) 119.79 -0.000022 0.01 119.80 + 30. A(C 7,C 6,H 12) 120.11 -0.000100 0.02 120.13 + 31. A(C 5,C 6,H 12) 119.91 0.000010 -0.00 119.91 + 32. A(C 5,C 6,C 7) 119.98 0.000090 -0.02 119.96 + 33. A(C 6,C 7,H 13) 121.90 -0.000204 0.06 121.97 + 34. A(C 2,C 7,H 13) 118.20 0.000259 -0.07 118.13 + 35. A(C 2,C 7,C 6) 119.90 -0.000055 0.01 119.91 + 36. D(C 3,C 2,C 1,O 0) -180.00 0.000018 -0.02 -180.02 + 37. D(C 7,C 2,C 1,O 0) -0.01 0.000017 -0.02 -0.03 + 38. D(C 3,C 2,C 1,H 8) -0.03 -0.000016 0.02 -0.01 + 39. D(C 7,C 2,C 1,H 8) 179.96 -0.000017 0.02 179.98 + 40. D(C 4,C 3,C 2,C 7) 0.00 0.000000 -0.00 0.00 + 41. D(H 9,C 3,C 2,C 1) -0.01 -0.000001 0.00 -0.01 + 42. D(H 9,C 3,C 2,C 7) 180.00 0.000000 -0.00 180.00 + 43. D(C 4,C 3,C 2,C 1) 179.99 -0.000001 0.00 180.00 + 44. D(H 10,C 4,C 3,H 9) 0.00 0.000000 -0.00 0.00 + 45. D(H 10,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 + 46. D(C 5,C 4,C 3,H 9) -180.00 -0.000000 -0.00 -180.00 + 47. D(C 5,C 4,C 3,C 2) 0.00 -0.000000 -0.00 0.00 + 48. D(H 11,C 5,C 4,C 3) 180.00 0.000000 0.00 180.00 + 49. D(C 6,C 5,C 4,H 10) 180.00 -0.000000 0.00 180.00 + 50. D(C 6,C 5,C 4,C 3) -0.00 0.000000 0.00 -0.00 + 51. D(H 11,C 5,C 4,H 10) -0.00 -0.000000 0.00 0.00 + 52. D(H 12,C 6,C 5,H 11) 0.01 -0.000000 0.00 0.01 + 53. D(H 12,C 6,C 5,C 4) -179.99 0.000000 -0.00 -179.99 + 54. D(C 7,C 6,C 5,H 11) -180.00 -0.000000 0.00 -180.00 + 55. D(C 7,C 6,C 5,C 4) 0.00 0.000000 -0.00 0.00 + 56. D(H 13,C 7,C 6,H 12) -0.00 0.000000 -0.00 -0.00 + 57. D(C 2,C 7,C 6,H 12) 180.00 0.000000 -0.00 180.00 + 58. D(C 2,C 7,C 6,C 5) -0.00 0.000000 -0.00 -0.00 + 59. D(H 13,C 7,C 2,C 3) 180.00 -0.000001 0.00 180.00 + 60. D(H 13,C 7,C 2,C 1) 0.00 0.000000 -0.00 0.00 + 61. D(H 13,C 7,C 6,C 5) -180.00 0.000000 -0.00 -180.00 + 62. D(C 6,C 7,C 2,C 3) -0.00 -0.000000 0.00 0.00 + 63. D(C 6,C 7,C 2,C 1) -179.99 0.000001 -0.00 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.261 %) +Internal coordinates : 0.000 s ( 1.401 %) +B/P matrices and projection : 0.000 s (34.314 %) +Hessian update/contruction : 0.000 s (12.605 %) +Making the step : 0.000 s (26.961 %) +Converting the step to Cartesian: 0.000 s ( 2.311 %) +Storing new data : 0.000 s ( 1.401 %) +Checking convergence : 0.000 s ( 2.171 %) +Final printing : 0.000 s (17.577 %) +Total time : 0.001 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 2.930846 1.238858 -0.500156 + C 2.324808 0.186714 -0.388446 + C 0.864306 0.071582 -0.144482 + C 0.265356 -1.198621 -0.032167 + C -1.112765 -1.309004 0.198142 + C -1.893715 -0.147326 0.316410 + C -1.299883 1.124331 0.204973 + C 0.074678 1.235288 -0.024772 + H 2.859307 -0.809543 -0.467104 + H 0.891261 -2.101314 -0.127313 + H -1.581591 -2.300786 0.285990 + H -2.976429 -0.231994 0.497292 + H -1.919245 2.029414 0.299024 + H 0.573067 2.212399 -0.117394 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.538497 2.341102 -0.945157 + 1 C 6.0000 0 12.011 4.393251 0.352838 -0.734056 + 2 C 6.0000 0 12.011 1.633301 0.135270 -0.273032 + 3 C 6.0000 0 12.011 0.501451 -2.265065 -0.060786 + 4 C 6.0000 0 12.011 -2.102820 -2.473658 0.374434 + 5 C 6.0000 0 12.011 -3.578603 -0.278407 0.597928 + 6 C 6.0000 0 12.011 -2.456424 2.124678 0.387343 + 7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812 + 8 H 1.0000 0 1.008 5.403308 -1.529814 -0.882699 + 9 H 1.0000 0 1.008 1.684240 -3.970908 -0.240587 + 10 H 1.0000 0 1.008 -2.988773 -4.347855 0.540442 + 11 H 1.0000 0 1.008 -5.624635 -0.438405 0.939746 + 12 H 1.0000 0 1.008 -3.626848 3.835037 0.565074 + 13 H 1.0000 0 1.008 1.082940 4.180828 -0.221842 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.219331050306 0.00000000 0.00000000 + C 2 1 0 1.485207488963 124.79882986 0.00000000 + C 3 2 1 1.408818464814 120.07005014 179.97725257 + C 4 3 2 1.401586160925 120.14116823 179.99585535 + C 5 4 3 1.404765147492 119.69145438 0.00000000 + C 6 5 4 1.407894854277 120.38350302 0.00000000 + C 7 6 5 1.398039129072 119.96012618 0.00000000 + H 2 1 3 1.133315259028 121.18238267 179.98791967 + H 4 3 2 1.102572029486 119.33647074 0.00000000 + H 5 4 3 1.100521174584 120.19618749 179.99747383 + H 6 5 4 1.100979005626 119.79801699 179.99775163 + H 7 6 5 1.100740363030 119.90674998 180.00548360 + H 8 7 6 1.100779544056 121.96719163 180.00037967 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.304201751665 0.00000000 0.00000000 + C 2 1 0 2.806635406189 124.79882986 0.00000000 + C 3 2 1 2.662281070910 120.07005014 179.97725257 + C 4 3 2 2.648613997242 120.14116823 179.99585535 + C 5 4 3 2.654621411237 119.69145438 0.00000000 + C 6 5 4 2.660535699940 120.38350302 0.00000000 + C 7 6 5 2.641911078452 119.96012618 0.00000000 + H 2 1 3 2.141655462957 121.18238267 179.98791967 + H 4 3 2 2.083559178651 119.33647074 0.00000000 + H 5 4 3 2.079683624545 120.19618749 179.99747383 + H 6 5 4 2.080548799831 119.79801699 179.99775163 + H 7 6 5 2.080097830681 119.90674998 180.00548360 + H 8 7 6 2.080171872088 121.96719163 180.00037967 + +--------------------- +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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 ... 14 +Number of basis functions ... 142 +Number of shells ... 66 +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 ... 458 + # of shells in Aux-J ... 150 + 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 = 66 + => 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 ... 2211 +Shell pairs after pre-screening ... 2098 +Total number of primitive shell pairs ... 8123 +Primitive shell pairs kept ... 5735 + la=0 lb=0: 629 shell pairs + la=1 lb=0: 757 shell pairs + la=1 lb=1: 242 shell pairs + la=2 lb=0: 269 shell pairs + la=2 lb=1: 167 shell pairs + la=2 lb=2: 34 shell pairs + +Checking whether 4 symmetric matrices of dimension 142 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.20 + MB left = 4089.80 + MB needed = 0.31 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792815357532 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.173e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 67607 +Total number of batches ... 1062 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4829 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 18.8 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 .... 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 .... 458 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 56 + Basis Dimension Dim .... 142 + Nuclear Repulsion ENuc .... 318.7928153575 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 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 8.7 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 -344.8994807714198600 0.00e+00 8.95e-05 6.25e-04 2.22e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -344.8994814674165923 -6.96e-07 2.65e-05 1.26e-04 2.05e-05 0.1 + 3 -344.8994814605603665 6.86e-09 2.17e-05 2.70e-04 6.50e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -344.89948149356377 Eh -9385.19203 eV + +Components: +Nuclear Repulsion : 318.79281535753245 Eh 8674.79352 eV +Electronic Energy : -663.69229685109622 Eh -18059.98555 eV +One Electron Energy: -1097.85877477193435 Eh -29874.25604 eV +Two Electron Energy: 434.16647792083813 Eh 11814.27049 eV + +Virial components: +Potential Energy : -686.28516643059424 Eh -18674.76879 eV +Kinetic Energy : 341.38568493703042 Eh 9289.57676 eV +Virial Ratio : 2.01029274721107 + +DFT components: +N(Alpha) : 28.000022747655 electrons +N(Beta) : 28.000022747655 electrons +N(Total) : 56.000045495311 electrons +E(X) : -46.358235612586 Eh +E(C) : -1.858181541549 Eh +E(XC) : -48.216417154135 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.8562e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7017e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1666e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.7721e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.4956e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1443e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.754473 -510.3352 + 1 2.0000 -9.979547 -271.5573 + 2 2.0000 -9.923997 -270.0457 + 3 2.0000 -9.923502 -270.0322 + 4 2.0000 -9.920517 -269.9510 + 5 2.0000 -9.919270 -269.9171 + 6 2.0000 -9.918488 -269.8958 + 7 2.0000 -9.917722 -269.8749 + 8 2.0000 -0.940556 -25.5938 + 9 2.0000 -0.786504 -21.4019 + 10 2.0000 -0.695181 -18.9168 + 11 2.0000 -0.682856 -18.5814 + 12 2.0000 -0.584934 -15.9169 + 13 2.0000 -0.555481 -15.1154 + 14 2.0000 -0.512399 -13.9431 + 15 2.0000 -0.468320 -12.7436 + 16 2.0000 -0.431528 -11.7425 + 17 2.0000 -0.411161 -11.1883 + 18 2.0000 -0.392785 -10.6882 + 19 2.0000 -0.386582 -10.5194 + 20 2.0000 -0.372408 -10.1337 + 21 2.0000 -0.369256 -10.0480 + 22 2.0000 -0.331362 -9.0168 + 23 2.0000 -0.326390 -8.8815 + 24 2.0000 -0.313213 -8.5230 + 25 2.0000 -0.247677 -6.7396 + 26 2.0000 -0.244796 -6.6612 + 27 2.0000 -0.210543 -5.7292 + 28 0.0000 -0.100318 -2.7298 + 29 0.0000 -0.055897 -1.5210 + 30 0.0000 -0.008269 -0.2250 + 31 0.0000 0.031972 0.8700 + 32 0.0000 0.055029 1.4974 + 33 0.0000 0.083312 2.2670 + 34 0.0000 0.090382 2.4594 + 35 0.0000 0.099386 2.7044 + 36 0.0000 0.116792 3.1781 + 37 0.0000 0.122990 3.3467 + 38 0.0000 0.195431 5.3179 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.165455 + 1 C : 0.134595 + 2 C : -0.030621 + 3 C : 0.002310 + 4 C : 0.009344 + 5 C : 0.017024 + 6 C : 0.010142 + 7 C : 0.016268 + 8 H : -0.018462 + 9 H : -0.002871 + 10 H : 0.004737 + 11 H : 0.008519 + 12 H : 0.007215 + 13 H : 0.007252 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.758329 s : 3.758329 + pz : 1.293666 p : 4.389868 + px : 1.665826 + py : 1.430376 + dz2 : 0.001885 d : 0.017258 + dxz : 0.001437 + dyz : 0.004083 + dx2y2 : 0.004480 + dxy : 0.005373 + + 1 C s : 3.174549 s : 3.174549 + pz : 0.801575 p : 2.609981 + px : 0.920597 + py : 0.887809 + dz2 : 0.004480 d : 0.080874 + dxz : 0.008076 + dyz : 0.010829 + dx2y2 : 0.032925 + dxy : 0.024565 + + 2 C s : 3.074021 s : 3.074021 + pz : 1.003356 p : 2.920142 + px : 0.950390 + py : 0.966396 + dz2 : 0.002811 d : 0.036458 + dxz : 0.003659 + dyz : 0.006403 + dx2y2 : 0.012995 + dxy : 0.010589 + + 3 C s : 3.220377 s : 3.220377 + pz : 0.959422 p : 2.746212 + px : 0.893275 + py : 0.893515 + dz2 : 0.002395 d : 0.031101 + dxz : 0.004910 + dyz : 0.003532 + dx2y2 : 0.008876 + dxy : 0.011388 + + 4 C s : 3.176120 s : 3.176120 + pz : 0.981627 p : 2.783270 + px : 0.939253 + py : 0.862390 + dz2 : 0.002343 d : 0.031266 + dxz : 0.004986 + dyz : 0.003079 + dx2y2 : 0.010165 + dxy : 0.010693 + + 5 C s : 3.175997 s : 3.175997 + pz : 0.954752 p : 2.775462 + px : 0.856766 + py : 0.963944 + dz2 : 0.002152 d : 0.031517 + dxz : 0.002347 + dyz : 0.006168 + dx2y2 : 0.011657 + dxy : 0.009194 + + 6 C s : 3.179735 s : 3.179735 + pz : 0.978363 p : 2.778747 + px : 0.924183 + py : 0.876201 + dz2 : 0.002326 d : 0.031375 + dxz : 0.004535 + dyz : 0.003520 + dx2y2 : 0.009434 + dxy : 0.011561 + + 7 C s : 3.241401 s : 3.241401 + pz : 0.930525 p : 2.711368 + px : 0.893618 + py : 0.887225 + dz2 : 0.002352 d : 0.030963 + dxz : 0.005262 + dyz : 0.003058 + dx2y2 : 0.009312 + dxy : 0.010979 + + 8 H s : 0.999918 s : 0.999918 + pz : 0.002488 p : 0.018543 + px : 0.005401 + py : 0.010654 + + 9 H s : 0.980351 s : 0.980351 + pz : 0.004772 p : 0.022520 + px : 0.007012 + py : 0.010735 + + 10 H s : 0.972856 s : 0.972856 + pz : 0.004851 p : 0.022407 + px : 0.005441 + py : 0.012115 + + 11 H s : 0.969223 s : 0.969223 + pz : 0.004915 p : 0.022258 + px : 0.013835 + py : 0.003508 + + 12 H s : 0.970429 s : 0.970429 + pz : 0.004775 p : 0.022356 + px : 0.006866 + py : 0.010715 + + 13 H s : 0.969934 s : 0.969934 + pz : 0.004472 p : 0.022814 + px : 0.006286 + py : 0.012056 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.120325 + 1 C : 0.088930 + 2 C : -0.084621 + 3 C : -0.006358 + 4 C : -0.027739 + 5 C : -0.009562 + 6 C : -0.024570 + 7 C : 0.010818 + 8 H : -0.007774 + 9 H : 0.033669 + 10 H : 0.035898 + 11 H : 0.036301 + 12 H : 0.036603 + 13 H : 0.038731 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.560540 s : 3.560540 + pz : 1.289586 p : 4.529831 + px : 1.691183 + py : 1.549063 + dz2 : 0.004084 d : 0.029953 + dxz : 0.001829 + dyz : 0.005171 + dx2y2 : 0.007923 + dxy : 0.010946 + + 1 C s : 2.900282 s : 2.900282 + pz : 0.792251 p : 2.815752 + px : 1.017273 + py : 1.006228 + dz2 : 0.011532 d : 0.195037 + dxz : 0.016297 + dyz : 0.019575 + dx2y2 : 0.086088 + dxy : 0.061546 + + 2 C s : 2.875809 s : 2.875809 + pz : 0.982732 p : 3.106948 + px : 1.050785 + py : 1.073431 + dz2 : 0.007942 d : 0.101864 + dxz : 0.007772 + dyz : 0.013733 + dx2y2 : 0.039172 + dxy : 0.033245 + + 3 C s : 2.872271 s : 2.872271 + pz : 0.948758 p : 3.048262 + px : 1.052789 + py : 1.046715 + dz2 : 0.005985 d : 0.085825 + dxz : 0.010545 + dyz : 0.007321 + dx2y2 : 0.027969 + dxy : 0.034005 + + 4 C s : 2.870930 s : 2.870930 + pz : 0.969136 p : 3.071142 + px : 1.057337 + py : 1.044670 + dz2 : 0.006008 d : 0.085667 + dxz : 0.011043 + dyz : 0.006053 + dx2y2 : 0.030624 + dxy : 0.031939 + + 5 C s : 2.875697 s : 2.875697 + pz : 0.942779 p : 3.048603 + px : 1.038491 + py : 1.067333 + dz2 : 0.005610 d : 0.085261 + dxz : 0.004357 + dyz : 0.013376 + dx2y2 : 0.033606 + dxy : 0.028312 + + 6 C s : 2.871372 s : 2.871372 + pz : 0.964124 p : 3.067362 + px : 1.056871 + py : 1.046368 + dz2 : 0.005943 d : 0.085836 + dxz : 0.009738 + dyz : 0.007144 + dx2y2 : 0.028985 + dxy : 0.034025 + + 7 C s : 2.872489 s : 2.872489 + pz : 0.927819 p : 3.031591 + px : 1.051332 + py : 1.052440 + dz2 : 0.005938 d : 0.085103 + dxz : 0.011401 + dyz : 0.006097 + dx2y2 : 0.028747 + dxy : 0.032919 + + 8 H s : 0.944676 s : 0.944676 + pz : 0.008007 p : 0.063098 + px : 0.017041 + py : 0.038049 + + 9 H s : 0.898988 s : 0.898988 + pz : 0.013612 p : 0.067344 + px : 0.021546 + py : 0.032186 + + 10 H s : 0.897687 s : 0.897687 + pz : 0.013826 p : 0.066415 + px : 0.016532 + py : 0.036058 + + 11 H s : 0.897437 s : 0.897437 + pz : 0.014025 p : 0.066262 + px : 0.041119 + py : 0.011118 + + 12 H s : 0.897118 s : 0.897118 + pz : 0.013667 p : 0.066279 + px : 0.020621 + py : 0.031991 + + 13 H s : 0.892051 s : 0.892051 + pz : 0.012875 p : 0.069218 + px : 0.019653 + py : 0.036690 + + + + ***************************** + * 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 8.1655 8.0000 -0.1655 2.3139 2.3139 0.0000 + 1 C 5.8654 6.0000 0.1346 4.0726 4.0726 -0.0000 + 2 C 6.0306 6.0000 -0.0306 3.7307 3.7307 -0.0000 + 3 C 5.9977 6.0000 0.0023 3.8209 3.8209 -0.0000 + 4 C 5.9907 6.0000 0.0093 3.8461 3.8461 0.0000 + 5 C 5.9830 6.0000 0.0170 3.8306 3.8306 -0.0000 + 6 C 5.9899 6.0000 0.0101 3.8205 3.8205 -0.0000 + 7 C 5.9837 6.0000 0.0163 3.8478 3.8478 -0.0000 + 8 H 1.0185 1.0000 -0.0185 0.9789 0.9789 -0.0000 + 9 H 1.0029 1.0000 -0.0029 0.9904 0.9904 -0.0000 + 10 H 0.9953 1.0000 0.0047 0.9794 0.9794 0.0000 + 11 H 0.9915 1.0000 0.0085 0.9788 0.9788 -0.0000 + 12 H 0.9928 1.0000 0.0072 0.9797 0.9797 -0.0000 + 13 H 0.9927 1.0000 0.0073 1.0094 1.0094 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 2.1378 B( 1-C , 2-C ) : 0.9871 B( 1-C , 8-H ) : 0.9231 +B( 2-C , 3-C ) : 1.3355 B( 2-C , 7-C ) : 1.3443 B( 3-C , 4-C ) : 1.3820 +B( 3-C , 9-H ) : 0.9727 B( 4-C , 5-C ) : 1.3840 B( 4-C , 10-H ) : 0.9764 +B( 5-C , 6-C ) : 1.3593 B( 5-C , 11-H ) : 0.9762 B( 6-C , 7-C ) : 1.3878 +B( 6-C , 12-H ) : 0.9789 B( 7-C , 13-H ) : 0.9745 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.780 sec +Sum of individual times .... 0.701 sec ( 89.8%) + +SCF preparation .... 0.415 sec ( 53.2%) +Fock matrix formation .... 0.234 sec ( 29.9%) + Startup .... 0.001 sec ( 0.5% of F) + Split-RI-J .... 0.081 sec ( 34.8% of F) + XC integration .... 0.203 sec ( 87.0% of F) + Basis function eval. .... 0.057 sec ( 28.3% of XC) + Density eval. .... 0.032 sec ( 15.7% of XC) + XC-Functional eval. .... 0.011 sec ( 5.4% of XC) + XC-Potential eval. .... 0.045 sec ( 22.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.2%) +Population analysis .... 0.024 sec ( 3.0%) +Orbital Transformation .... 0.005 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.006 sec ( 0.7%) +SOSCF solution .... 0.013 sec ( 1.7%) +Finished LeanSCF after 0.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 8.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.013934971 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -344.913416464416 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 14 +Number of basis functions ... 142 +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 ... 0.630086 0.323446 -0.108108 + +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 : -344.8994814935637692 Eh +Basis : AO + X Y Z +Electronic contribution: 2.853524895 1.406733536 -0.488947608 +Nuclear contribution : -3.858950350 -2.075202983 0.663068755 + ----------------------------------------- +Total Dipole Moment : -1.005425455 -0.668469447 0.174121147 + ----------------------------------------- +Magnitude (a.u.) : 1.219856516 +Magnitude (Debye) : 3.100628854 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.172144 0.051553 0.039672 +Rotational constants in MHz : 5160.753255 1545.532166 1189.348455 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.158157 0.383042 0.000171 +x,y,z [Debye]: -2.943802 0.973615 0.000435 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 6.9 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 ... 32.296 sec (= 0.538 min) +Startup calculation ... 7.133 sec (= 0.119 min) 22.1 % +SCF iterations ... 16.824 sec (= 0.280 min) 52.1 % +Property calculations ... 0.596 sec (= 0.010 min) 1.8 % +SCF Gradient evaluation ... 7.728 sec (= 0.129 min) 23.9 % +Geometry relaxation ... 0.014 sec (= 0.000 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 37 seconds 115 msec diff --git a/Vanilla/Benzaldehyd/orca_sscc.out b/Vanilla/Benzaldehyd/orca_sscc.out new file mode 100644 index 0000000..22b9997 --- /dev/null +++ b/Vanilla/Benzaldehyd/orca_sscc.out @@ -0,0 +1,2401 @@ + + ***************** + * 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 11:52:19 2026 + * Host name: algochem-pc1 + * Process ID: 18803 + * Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd + *********************************** + + + +*************************************** +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 2.930846 1.238858 -0.500156 + C 2.324808 0.186714 -0.388446 + C 0.864306 0.071582 -0.144482 + C 0.265356 -1.198621 -0.032167 + C -1.112765 -1.309004 0.198142 + C -1.893715 -0.147326 0.316410 + C -1.299883 1.124331 0.204973 + C 0.074678 1.235288 -0.024772 + H 2.859307 -0.809543 -0.467104 + H 0.891261 -2.101314 -0.127313 + H -1.581591 -2.300786 0.285990 + H -2.976429 -0.231994 0.497292 + H -1.919245 2.029414 0.299024 + H 0.573067 2.212399 -0.117394 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 5.538496 2.341102 -0.945158 + 1 C 6.0000 0 12.011 4.393250 0.352838 -0.734057 + 2 C 6.0000 0 12.011 1.633302 0.135270 -0.273031 + 3 C 6.0000 0 12.011 0.501450 -2.265065 -0.060787 + 4 C 6.0000 0 12.011 -2.102821 -2.473659 0.374434 + 5 C 6.0000 0 12.011 -3.578603 -0.278406 0.597928 + 6 C 6.0000 0 12.011 -2.456423 2.124678 0.387343 + 7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812 + 8 H 1.0000 0 1.008 5.403307 -1.529815 -0.882699 + 9 H 1.0000 0 1.008 1.684239 -3.970908 -0.240587 + 10 H 1.0000 0 1.008 -2.988774 -4.347855 0.540443 + 11 H 1.0000 0 1.008 -5.624636 -0.438405 0.939746 + 12 H 1.0000 0 1.008 -3.626847 3.835037 0.565073 + 13 H 1.0000 0 1.008 1.082940 4.180828 -0.221843 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.219331037200 0.00000000 0.00000000 + C 2 1 0 1.485207023524 124.79882444 0.00000000 + C 3 2 1 1.408819159060 120.07007522 179.97721911 + C 4 3 2 1.401586291604 120.14118364 179.99587253 + C 5 4 3 1.404765460142 119.69141391 0.00000000 + C 6 5 4 1.407894234253 120.38352614 0.00000000 + C 7 6 5 1.398038684585 119.96015500 0.00000000 + H 2 1 3 1.133315610064 121.18243009 179.98797910 + H 4 3 2 1.102571758477 119.33645045 0.00000000 + H 5 4 3 1.100521069723 120.19618349 179.99753264 + H 6 5 4 1.100979824495 119.79795130 179.99771689 + H 7 6 5 1.100740711764 119.90672734 180.00545584 + H 8 7 6 1.100779876508 121.96719650 180.00040920 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.304201726899 0.00000000 0.00000000 + C 2 1 0 2.806634526636 124.79882444 0.00000000 + C 3 2 1 2.662282382844 120.07007522 179.97721911 + C 4 3 2 2.648614244189 120.14118364 179.99587253 + C 5 4 3 2.654622002060 119.69141391 0.00000000 + C 6 5 4 2.660534528264 120.38352614 0.00000000 + C 7 6 5 2.641910238492 119.96015500 0.00000000 + H 2 1 3 2.141656126318 121.18243009 179.98797910 + H 4 3 2 2.083558666517 119.33645045 0.00000000 + H 5 4 3 2.079683426386 120.19618349 179.99753264 + H 6 5 4 2.080550347267 119.79795130 179.99771689 + H 7 6 5 2.080098489691 119.90672734 180.00545584 + H 8 7 6 2.080172500333 121.96719650 180.00040920 + +--------------------- +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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 2C basis set group => 2 +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 8H basis set group => 3 +Atom 9H basis set group => 3 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H 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 ... 14 +Number of basis functions ... 938 +Number of shells ... 290 +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 ... 4808 + # of shells in Aux-J ... 1084 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4808 + # of shells in Aux-JK ... 1084 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4808 + # of shells in Aux-C ... 1084 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 290 + => 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 ... 42195 +Shell pairs after pre-screening ... 31072 +Total number of primitive shell pairs ... 80430 +Primitive shell pairs kept ... 47303 + la=0 lb=0: 4226 shell pairs + la=1 lb=0: 6965 shell pairs + la=1 lb=1: 2939 shell pairs + la=2 lb=0: 4415 shell pairs + la=2 lb=1: 3724 shell pairs + la=2 lb=2: 1216 shell pairs + la=3 lb=0: 2270 shell pairs + la=3 lb=1: 1934 shell pairs + la=3 lb=2: 1215 shell pairs + la=3 lb=3: 334 shell pairs + la=4 lb=0: 683 shell pairs + la=4 lb=1: 554 shell pairs + la=4 lb=2: 369 shell pairs + la=4 lb=3: 196 shell pairs + la=4 lb=4: 32 shell pairs + +Checking whether 4 symmetric matrices of dimension 938 fit in memory +:Max Core in MB = 4096.00 + MB in use = 45.93 + MB left = 4050.07 + MB needed = 13.44 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792813136162 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.194e-06 +Time for diagonalization ... 0.145 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.075 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 ... 70971 +Total number of batches ... 1116 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5069 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 92.0 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 .... 4808 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 56 + Basis Dimension Dim .... 938 + Nuclear Repulsion ENuc .... 318.7928131362 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 55.998018397 + EX = -45.638720355 + EC = -1.842714693 + EX+EC = -47.481435048 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.5 sec +Maximum memory used throughout the entire GUESS-calculation: 78.7 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 -345.1198878696552015 0.00e+00 1.01e-03 3.52e-02 2.60e-01 0.700 3.6 +Warning: op=0 Small HOMO/LUMO gap ( 0.099) - skipping pre-diagonalization + Will do a full diagonalization + 2 -345.2103885106700432 -9.05e-02 6.68e-04 1.54e-02 6.69e-02 0.700 3.9 + ***Turning on AO-DIIS*** + 3 -345.2389155291847942 -2.85e-02 3.03e-04 7.49e-03 2.09e-02 0.700 3.4 + 4 -345.2570381450547643 -1.81e-02 5.06e-04 1.76e-02 1.38e-02 0.000 3.4 + 5 -345.2986997780307661 -4.17e-02 1.57e-04 4.59e-03 5.51e-03 0.000 3.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -345.2990770675481258 -3.77e-04 7.74e-05 2.66e-03 1.71e-03 3.6 + *** Restarting incremental Fock matrix formation *** + 7 -345.2991091671494246 -3.21e-05 8.03e-05 3.08e-03 3.89e-04 3.3 + 8 -345.2990972122582320 1.20e-05 1.99e-05 6.05e-04 9.97e-04 2.9 + 9 -345.2991138890798197 -1.67e-05 2.39e-05 8.75e-04 1.72e-04 2.7 + 10 -345.2991127604529424 1.13e-06 6.09e-06 2.35e-04 2.34e-04 2.8 + 11 -345.2991146446591415 -1.88e-06 8.54e-06 3.16e-04 6.24e-05 2.8 + 12 -345.2991143515990302 2.93e-07 3.85e-06 1.24e-04 1.22e-04 2.6 + 13 -345.2991147690691491 -4.17e-07 2.12e-06 7.64e-05 1.06e-05 2.6 + 14 -345.2991141988400727 5.70e-07 1.14e-06 3.16e-05 1.40e-05 2.6 + 15 -345.2991145744637720 -3.76e-07 1.27e-06 3.30e-05 3.44e-06 2.5 + 16 -345.2991149767577213 -4.02e-07 8.56e-07 2.38e-05 6.01e-06 2.5 + 17 -345.2991147970627139 1.80e-07 1.08e-06 2.35e-05 1.91e-06 2.5 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -345.29911477784441 Eh -9396.06660 eV + +Components: +Nuclear Repulsion : 318.79281313616167 Eh 8674.79346 eV +Electronic Energy : -664.09192791400608 Eh -18070.86006 eV +One Electron Energy: -1098.39516245449045 Eh -29888.85189 eV +Two Electron Energy: 434.30323454048437 Eh 11817.99183 eV + +Virial components: +Potential Energy : -688.86520657394340 Eh -18744.97525 eV +Kinetic Energy : 343.56609179609893 Eh 9348.90865 eV +Virial Ratio : 2.00504422008786 + +DFT components: +N(Alpha) : 28.000055354247 electrons +N(Beta) : 28.000055354247 electrons +N(Total) : 56.000110708494 electrons +E(X) : -46.444025351508 Eh +E(C) : -1.844201092311 Eh +E(XC) : -48.288226443820 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.7970e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3521e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0807e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7102e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9101e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.4431e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.750039 -510.2145 + 1 2.0000 -9.973566 -271.3945 + 2 2.0000 -9.917893 -269.8796 + 3 2.0000 -9.917172 -269.8600 + 4 2.0000 -9.914977 -269.8002 + 5 2.0000 -9.913902 -269.7710 + 6 2.0000 -9.912768 -269.7401 + 7 2.0000 -9.912065 -269.7210 + 8 2.0000 -0.957604 -26.0577 + 9 2.0000 -0.796888 -21.6844 + 10 2.0000 -0.706004 -19.2113 + 11 2.0000 -0.693657 -18.8754 + 12 2.0000 -0.594878 -16.1874 + 13 2.0000 -0.563991 -15.3470 + 14 2.0000 -0.521027 -14.1779 + 15 2.0000 -0.474621 -12.9151 + 16 2.0000 -0.437501 -11.9050 + 17 2.0000 -0.417727 -11.3669 + 18 2.0000 -0.397103 -10.8057 + 19 2.0000 -0.390609 -10.6290 + 20 2.0000 -0.381263 -10.3747 + 21 2.0000 -0.374172 -10.1817 + 22 2.0000 -0.336545 -9.1579 + 23 2.0000 -0.330268 -8.9870 + 24 2.0000 -0.316894 -8.6231 + 25 2.0000 -0.252597 -6.8735 + 26 2.0000 -0.249545 -6.7905 + 27 2.0000 -0.219279 -5.9669 + 28 0.0000 -0.108507 -2.9526 + 29 0.0000 -0.064270 -1.7489 + 30 0.0000 -0.020239 -0.5507 + 31 0.0000 -0.014674 -0.3993 + 32 0.0000 0.000516 0.0140 + 33 0.0000 0.013033 0.3547 + 34 0.0000 0.026289 0.7153 + 35 0.0000 0.034526 0.9395 + 36 0.0000 0.041044 1.1169 + 37 0.0000 0.046689 1.2705 + 38 0.0000 0.063621 1.7312 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.341593 + 1 C : 0.183267 + 2 C : 0.021094 + 3 C : -0.100834 + 4 C : -0.094855 + 5 C : -0.096860 + 6 C : -0.083753 + 7 C : -0.095618 + 8 H : 0.043723 + 9 H : 0.101596 + 10 H : 0.104529 + 11 H : 0.112010 + 12 H : 0.107155 + 13 H : 0.140137 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.869365 s : 3.869365 + pz : 1.321625 p : 4.429803 + px : 1.673806 + py : 1.434372 + dz2 : 0.003866 d : 0.039253 + dxz : 0.004214 + dyz : 0.010950 + dx2y2 : 0.010297 + dxy : 0.009926 + f0 : 0.000299 f : 0.002949 + f+1 : 0.000080 + f-1 : 0.000174 + f+2 : 0.000221 + f-2 : 0.000645 + f+3 : 0.000479 + f-3 : 0.001052 + g0 : 0.000010 g : 0.000223 + g+1 : 0.000012 + g-1 : 0.000034 + g+2 : 0.000009 + g-2 : 0.000017 + g+3 : 0.000043 + g-3 : 0.000002 + g+4 : 0.000055 + g-4 : 0.000040 + + 1 C s : 3.112797 s : 3.112797 + pz : 0.736865 p : 2.514731 + px : 0.896486 + py : 0.881380 + dz2 : 0.007950 d : 0.175865 + dxz : 0.024523 + dyz : 0.020347 + dx2y2 : 0.070279 + dxy : 0.052766 + f0 : 0.001247 f : 0.012170 + f+1 : 0.000788 + f-1 : 0.001090 + f+2 : 0.001108 + f-2 : 0.001471 + f+3 : 0.002190 + f-3 : 0.004277 + g0 : 0.000042 g : 0.001170 + g+1 : 0.000044 + g-1 : 0.000082 + g+2 : 0.000067 + g-2 : 0.000094 + g+3 : 0.000182 + g-3 : 0.000013 + g+4 : 0.000321 + g-4 : 0.000324 + + 2 C s : 3.159484 s : 3.159484 + pz : 0.956223 p : 2.662602 + px : 0.844231 + py : 0.862148 + dz2 : 0.008946 d : 0.145645 + dxz : 0.015615 + dyz : 0.025856 + dx2y2 : 0.057939 + dxy : 0.037290 + f0 : 0.001588 f : 0.010644 + f+1 : 0.000996 + f-1 : 0.000793 + f+2 : 0.000541 + f-2 : 0.001243 + f+3 : 0.001681 + f-3 : 0.003802 + g0 : 0.000016 g : 0.000531 + g+1 : 0.000023 + g-1 : 0.000036 + g+2 : 0.000032 + g-2 : 0.000036 + g+3 : 0.000097 + g-3 : 0.000011 + g+4 : 0.000144 + g-4 : 0.000138 + + 3 C s : 3.162439 s : 3.162439 + pz : 0.921194 p : 2.822173 + px : 0.945199 + py : 0.955779 + dz2 : 0.007614 d : 0.107282 + dxz : 0.018769 + dyz : 0.013096 + dx2y2 : 0.023594 + dxy : 0.044208 + f0 : 0.001177 f : 0.008446 + f+1 : 0.000904 + f-1 : 0.000773 + f+2 : 0.001047 + f-2 : 0.000607 + f+3 : 0.001301 + f-3 : 0.002639 + g0 : 0.000018 g : 0.000495 + g+1 : 0.000025 + g-1 : 0.000024 + g+2 : 0.000036 + g-2 : 0.000030 + g+3 : 0.000080 + g-3 : 0.000011 + g+4 : 0.000138 + g-4 : 0.000133 + + 4 C s : 3.159637 s : 3.159637 + pz : 0.944378 p : 2.826013 + px : 0.917655 + py : 0.963980 + dz2 : 0.006956 d : 0.100372 + dxz : 0.019080 + dyz : 0.010634 + dx2y2 : 0.027901 + dxy : 0.035801 + f0 : 0.001180 f : 0.008335 + f+1 : 0.000897 + f-1 : 0.000793 + f+2 : 0.000812 + f-2 : 0.000741 + f+3 : 0.001303 + f-3 : 0.002611 + g0 : 0.000017 g : 0.000497 + g+1 : 0.000025 + g-1 : 0.000020 + g+2 : 0.000036 + g-2 : 0.000031 + g+3 : 0.000083 + g-3 : 0.000010 + g+4 : 0.000125 + g-4 : 0.000149 + + 5 C s : 3.188833 s : 3.188833 + pz : 0.918582 p : 2.799906 + px : 0.987038 + py : 0.894286 + dz2 : 0.006652 d : 0.099312 + dxz : 0.007534 + dyz : 0.023807 + dx2y2 : 0.037613 + dxy : 0.023706 + f0 : 0.001241 f : 0.008318 + f+1 : 0.000764 + f-1 : 0.000757 + f+2 : 0.000436 + f-2 : 0.001180 + f+3 : 0.001324 + f-3 : 0.002617 + g0 : 0.000014 g : 0.000492 + g+1 : 0.000019 + g-1 : 0.000035 + g+2 : 0.000027 + g-2 : 0.000032 + g+3 : 0.000084 + g-3 : 0.000007 + g+4 : 0.000146 + g-4 : 0.000127 + + 6 C s : 3.154818 s : 3.154818 + pz : 0.938604 p : 2.818784 + px : 0.927142 + py : 0.953038 + dz2 : 0.006752 d : 0.101348 + dxz : 0.014834 + dyz : 0.012827 + dx2y2 : 0.023676 + dxy : 0.043260 + f0 : 0.001173 f : 0.008305 + f+1 : 0.000898 + f-1 : 0.000770 + f+2 : 0.001013 + f-2 : 0.000538 + f+3 : 0.001308 + f-3 : 0.002605 + g0 : 0.000017 g : 0.000498 + g+1 : 0.000023 + g-1 : 0.000023 + g+2 : 0.000037 + g-2 : 0.000030 + g+3 : 0.000082 + g-3 : 0.000012 + g+4 : 0.000138 + g-4 : 0.000136 + + 7 C s : 3.179257 s : 3.179257 + pz : 0.900319 p : 2.801318 + px : 0.924050 + py : 0.976949 + dz2 : 0.007099 d : 0.106170 + dxz : 0.019580 + dyz : 0.010690 + dx2y2 : 0.026181 + dxy : 0.042620 + f0 : 0.001139 f : 0.008376 + f+1 : 0.000887 + f-1 : 0.000787 + f+2 : 0.000816 + f-2 : 0.000816 + f+3 : 0.001334 + f-3 : 0.002598 + g0 : 0.000017 g : 0.000497 + g+1 : 0.000026 + g-1 : 0.000020 + g+2 : 0.000035 + g-2 : 0.000032 + g+3 : 0.000082 + g-3 : 0.000010 + g+4 : 0.000126 + g-4 : 0.000148 + + 8 H s : 0.916031 s : 0.916031 + pz : 0.008980 p : 0.036743 + px : 0.011326 + py : 0.016437 + dz2 : 0.000302 d : 0.003485 + dxz : 0.000306 + dyz : 0.000902 + dx2y2 : 0.001097 + dxy : 0.000878 + f0 : 0.000004 f : 0.000017 + f+1 : 0.000000 + f-1 : -0.000000 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000006 + + 9 H s : 0.850773 s : 0.850773 + pz : 0.017108 p : 0.043825 + px : 0.014498 + py : 0.012218 + dz2 : 0.000225 d : 0.003779 + dxz : 0.000472 + dyz : 0.000975 + dx2y2 : 0.001430 + dxy : 0.000676 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000009 + + 10 H s : 0.849207 s : 0.849207 + pz : 0.017569 p : 0.042512 + px : 0.011735 + py : 0.013208 + dz2 : 0.000227 d : 0.003726 + dxz : 0.000297 + dyz : 0.001171 + dx2y2 : 0.001109 + dxy : 0.000921 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000009 + + 11 H s : 0.842770 s : 0.842770 + pz : 0.016999 p : 0.041507 + px : 0.013255 + py : 0.011254 + dz2 : 0.000288 d : 0.003688 + dxz : 0.001297 + dyz : 0.000084 + dx2y2 : 0.000517 + dxy : 0.001501 + f0 : 0.000004 f : 0.000026 + f+1 : 0.000003 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : 0.000001 + f-3 : 0.000009 + + 12 H s : 0.846563 s : 0.846563 + pz : 0.017195 p : 0.042504 + px : 0.012195 + py : 0.013114 + dz2 : 0.000231 d : 0.003751 + dxz : 0.000492 + dyz : 0.000979 + dx2y2 : 0.001395 + dxy : 0.000655 + f0 : 0.000006 f : 0.000027 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000009 + + 13 H s : 0.813554 s : 0.813554 + pz : 0.014793 p : 0.042492 + px : 0.016159 + py : 0.011540 + dz2 : 0.000204 d : 0.003791 + dxz : 0.000373 + dyz : 0.001053 + dx2y2 : 0.001226 + dxy : 0.000935 + f0 : 0.000005 f : 0.000026 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000003 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000009 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.244228 + 1 C : -0.206087 + 2 C : -0.104709 + 3 C : 0.111893 + 4 C : 0.098815 + 5 C : 0.107185 + 6 C : 0.102389 + 7 C : 0.126566 + 8 H : -0.081785 + 9 H : -0.078708 + 10 H : -0.082936 + 11 H : -0.081105 + 12 H : -0.081959 + 13 H : -0.073786 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.293951 s : 3.293951 + pz : 1.221317 p : 4.294669 + px : 1.556954 + py : 1.516397 + dz2 : 0.014349 d : 0.148734 + dxz : 0.008551 + dyz : 0.019534 + dx2y2 : 0.058402 + dxy : 0.047899 + f0 : 0.001197 f : 0.016794 + f+1 : 0.000821 + f-1 : 0.001505 + f+2 : 0.000563 + f-2 : 0.001896 + f+3 : 0.003282 + f-3 : 0.007531 + g0 : 0.000068 g : 0.001625 + g+1 : 0.000055 + g-1 : 0.000133 + g+2 : 0.000101 + g-2 : 0.000130 + g+3 : 0.000157 + g-3 : 0.000029 + g+4 : 0.000575 + g-4 : 0.000377 + + 1 C s : 2.640178 s : 2.640178 + pz : 0.657950 p : 2.595777 + px : 0.956890 + py : 0.980937 + dz2 : 0.069052 d : 0.843741 + dxz : 0.097838 + dyz : 0.077536 + dx2y2 : 0.319482 + dxy : 0.279833 + f0 : 0.006502 f : 0.116015 + f+1 : 0.005663 + f-1 : 0.009728 + f+2 : 0.009796 + f-2 : 0.013930 + f+3 : 0.021461 + f-3 : 0.048935 + g0 : 0.000515 g : 0.010377 + g+1 : 0.000617 + g-1 : 0.001304 + g+2 : 0.001011 + g-2 : 0.001088 + g+3 : 0.000910 + g-3 : 0.000196 + g+4 : 0.002642 + g-4 : 0.002093 + + 2 C s : 2.602280 s : 2.602280 + pz : 0.800593 p : 2.779000 + px : 0.973793 + py : 1.004615 + dz2 : 0.058258 d : 0.654127 + dxz : 0.065676 + dyz : 0.105062 + dx2y2 : 0.230790 + dxy : 0.194341 + f0 : 0.004419 f : 0.066157 + f+1 : 0.004404 + f-1 : 0.004402 + f+2 : 0.004709 + f-2 : 0.009878 + f+3 : 0.010806 + f-3 : 0.027540 + g0 : 0.000131 g : 0.003144 + g+1 : 0.000221 + g-1 : 0.000409 + g+2 : 0.000359 + g-2 : 0.000367 + g+3 : 0.000266 + g-3 : 0.000084 + g+4 : 0.000703 + g-4 : 0.000606 + + 3 C s : 2.598143 s : 2.598143 + pz : 0.760909 p : 2.715203 + px : 0.984692 + py : 0.969602 + dz2 : 0.045449 d : 0.520647 + dxz : 0.077094 + dyz : 0.051587 + dx2y2 : 0.146916 + dxy : 0.199601 + f0 : 0.002677 f : 0.051608 + f+1 : 0.003843 + f-1 : 0.003398 + f+2 : 0.008258 + f-2 : 0.004352 + f+3 : 0.009270 + f-3 : 0.019811 + g0 : 0.000150 g : 0.002506 + g+1 : 0.000283 + g-1 : 0.000262 + g+2 : 0.000331 + g-2 : 0.000292 + g+3 : 0.000161 + g-3 : 0.000080 + g+4 : 0.000501 + g-4 : 0.000445 + + 4 C s : 2.602902 s : 2.602902 + pz : 0.781646 p : 2.732100 + px : 0.981931 + py : 0.968523 + dz2 : 0.043721 d : 0.513291 + dxz : 0.080197 + dyz : 0.039876 + dx2y2 : 0.167664 + dxy : 0.181832 + f0 : 0.002653 f : 0.050412 + f+1 : 0.003832 + f-1 : 0.003347 + f+2 : 0.006318 + f-2 : 0.005626 + f+3 : 0.008825 + f-3 : 0.019811 + g0 : 0.000143 g : 0.002480 + g+1 : 0.000290 + g-1 : 0.000235 + g+2 : 0.000332 + g-2 : 0.000296 + g+3 : 0.000157 + g-3 : 0.000084 + g+4 : 0.000330 + g-4 : 0.000613 + + 5 C s : 2.605260 s : 2.605260 + pz : 0.760434 p : 2.715644 + px : 0.957489 + py : 0.997721 + dz2 : 0.040934 d : 0.519150 + dxz : 0.027224 + dyz : 0.101171 + dx2y2 : 0.205585 + dxy : 0.144235 + f0 : 0.002871 f : 0.050303 + f+1 : 0.002707 + f-1 : 0.004020 + f+2 : 0.002979 + f-2 : 0.009148 + f+3 : 0.008717 + f-3 : 0.019860 + g0 : 0.000109 g : 0.002458 + g+1 : 0.000176 + g-1 : 0.000401 + g+2 : 0.000281 + g-2 : 0.000344 + g+3 : 0.000156 + g-3 : 0.000040 + g+4 : 0.000612 + g-4 : 0.000339 + + 6 C s : 2.603062 s : 2.603062 + pz : 0.777123 p : 2.728609 + px : 0.980498 + py : 0.970988 + dz2 : 0.043323 d : 0.513035 + dxz : 0.069778 + dyz : 0.049687 + dx2y2 : 0.148981 + dxy : 0.201265 + f0 : 0.002655 f : 0.050426 + f+1 : 0.003767 + f-1 : 0.003357 + f+2 : 0.007848 + f-2 : 0.004050 + f+3 : 0.008907 + f-3 : 0.019843 + g0 : 0.000142 g : 0.002479 + g+1 : 0.000265 + g-1 : 0.000257 + g+2 : 0.000341 + g-2 : 0.000286 + g+3 : 0.000156 + g-3 : 0.000084 + g+4 : 0.000489 + g-4 : 0.000458 + + 7 C s : 2.597671 s : 2.597671 + pz : 0.749426 p : 2.706186 + px : 0.988240 + py : 0.968520 + dz2 : 0.045241 d : 0.515506 + dxz : 0.083594 + dyz : 0.041054 + dx2y2 : 0.160082 + dxy : 0.185535 + f0 : 0.002709 f : 0.051559 + f+1 : 0.003939 + f-1 : 0.003298 + f+2 : 0.006362 + f-2 : 0.006095 + f+3 : 0.008998 + f-3 : 0.020158 + g0 : 0.000150 g : 0.002512 + g+1 : 0.000306 + g-1 : 0.000229 + g+2 : 0.000316 + g-2 : 0.000306 + g+3 : 0.000161 + g-3 : 0.000091 + g+4 : 0.000347 + g-4 : 0.000606 + + 8 H s : 0.821374 s : 0.821374 + pz : 0.038672 p : 0.207579 + px : 0.060746 + py : 0.108160 + dz2 : 0.004809 d : 0.051465 + dxz : 0.002903 + dyz : 0.011005 + dx2y2 : 0.016761 + dxy : 0.015987 + f0 : 0.000131 f : 0.001367 + f+1 : 0.000057 + f-1 : 0.000136 + f+2 : 0.000108 + f-2 : 0.000146 + f+3 : 0.000316 + f-3 : 0.000474 + + 9 H s : 0.790892 s : 0.790892 + pz : 0.062698 p : 0.227681 + px : 0.073296 + py : 0.091687 + dz2 : 0.004639 d : 0.058516 + dxz : 0.006160 + dyz : 0.012329 + dx2y2 : 0.021069 + dxy : 0.014318 + f0 : 0.000187 f : 0.001620 + f+1 : 0.000079 + f-1 : 0.000128 + f+2 : 0.000056 + f-2 : 0.000293 + f+3 : 0.000303 + f-3 : 0.000574 + + 10 H s : 0.796481 s : 0.796481 + pz : 0.064168 p : 0.226179 + px : 0.061727 + py : 0.100284 + dz2 : 0.004586 d : 0.058646 + dxz : 0.003648 + dyz : 0.015320 + dx2y2 : 0.018422 + dxy : 0.016669 + f0 : 0.000195 f : 0.001630 + f+1 : 0.000060 + f-1 : 0.000144 + f+2 : 0.000146 + f-2 : 0.000211 + f+3 : 0.000304 + f-3 : 0.000570 + + 11 H s : 0.796231 s : 0.796231 + pz : 0.063220 p : 0.224859 + px : 0.110857 + py : 0.050782 + dz2 : 0.005165 d : 0.058393 + dxz : 0.017611 + dyz : 0.000792 + dx2y2 : 0.013418 + dxy : 0.021408 + f0 : 0.000165 f : 0.001622 + f+1 : 0.000210 + f-1 : 0.000031 + f+2 : 0.000309 + f-2 : 0.000054 + f+3 : 0.000297 + f-3 : 0.000556 + + 12 H s : 0.796322 s : 0.796322 + pz : 0.063240 p : 0.225441 + px : 0.070204 + py : 0.091996 + dz2 : 0.004618 d : 0.058570 + dxz : 0.006148 + dyz : 0.012658 + dx2y2 : 0.020749 + dxy : 0.014398 + f0 : 0.000192 f : 0.001627 + f+1 : 0.000078 + f-1 : 0.000128 + f+2 : 0.000058 + f-2 : 0.000296 + f+3 : 0.000303 + f-3 : 0.000571 + + 13 H s : 0.783856 s : 0.783856 + pz : 0.058443 p : 0.229455 + px : 0.071305 + py : 0.099708 + dz2 : 0.004679 d : 0.058847 + dxz : 0.004196 + dyz : 0.014203 + dx2y2 : 0.019611 + dxy : 0.016159 + f0 : 0.000185 f : 0.001628 + f+1 : 0.000063 + f-1 : 0.000146 + f+2 : 0.000124 + f-2 : 0.000224 + f+3 : 0.000299 + f-3 : 0.000586 + + + + ***************************** + * 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 8.3416 8.0000 -0.3416 2.1231 2.1231 -0.0000 + 1 C 5.8167 6.0000 0.1833 4.0530 4.0530 0.0000 + 2 C 5.9789 6.0000 0.0211 3.8868 3.8868 -0.0000 + 3 C 6.1008 6.0000 -0.1008 4.0302 4.0302 -0.0000 + 4 C 6.0949 6.0000 -0.0949 4.0038 4.0038 -0.0000 + 5 C 6.0969 6.0000 -0.0969 3.9877 3.9877 0.0000 + 6 C 6.0838 6.0000 -0.0838 3.9894 3.9894 0.0000 + 7 C 6.0956 6.0000 -0.0956 3.9761 3.9761 0.0000 + 8 H 0.9563 1.0000 0.0437 1.0197 1.0197 -0.0000 + 9 H 0.8984 1.0000 0.1016 1.0291 1.0291 -0.0000 + 10 H 0.8955 1.0000 0.1045 1.0187 1.0187 -0.0000 + 11 H 0.8880 1.0000 0.1120 1.0175 1.0175 0.0000 + 12 H 0.8928 1.0000 0.1072 1.0202 1.0202 -0.0000 + 13 H 0.8599 1.0000 0.1401 1.0176 1.0176 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.9598 B( 1-C , 2-C ) : 1.0337 B( 1-C , 8-H ) : 0.9596 +B( 2-C , 3-C ) : 1.3693 B( 2-C , 7-C ) : 1.3545 B( 3-C , 4-C ) : 1.4270 +B( 3-C , 9-H ) : 0.9853 B( 4-C , 5-C ) : 1.4174 B( 4-C , 10-H ) : 0.9804 +B( 5-C , 6-C ) : 1.3952 B( 5-C , 11-H ) : 0.9807 B( 6-C , 7-C ) : 1.4463 +B( 6-C , 12-H ) : 0.9803 B( 7-C , 13-H ) : 0.9739 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 54 sec + +Total time .... 54.508 sec +Sum of individual times .... 52.717 sec ( 96.7%) + +SCF preparation .... 0.606 sec ( 1.1%) +Fock matrix formation .... 44.385 sec ( 81.4%) + Startup .... 0.117 sec ( 0.3% of F) + Split-RI-J .... 36.522 sec ( 82.3% of F) + XC integration .... 9.128 sec ( 20.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.289 sec ( 14.1% of XC) + Density eval. .... 2.426 sec ( 26.6% of XC) + XC-Functional eval. .... 0.057 sec ( 0.6% of XC) + XC-Potential eval. .... 4.112 sec ( 45.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.531 sec ( 1.0%) +Total Energy calculation .... 0.216 sec ( 0.4%) +Population analysis .... 0.267 sec ( 0.5%) +Orbital Transformation .... 0.887 sec ( 1.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.949 sec ( 5.4%) +SOSCF solution .... 2.877 sec ( 5.3%) +Finished LeanSCF after 54.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 101.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 14 +Number of basis functions ... 938 +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 ( 6 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 6 nuclei) +Geometric perturbations ... NO ( 14 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.6301, 0.3234, -0.1081) +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 ( 1.0 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.0 sec) + +Property integrals calculated in 2.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 101.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -345.299114777844 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 14 +Number of basis functions ... 938 +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 ... 0.630086 0.323446 -0.108109 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 42 perturbations) +Nucleus-orbit perturbations ... YES ( 12 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 12 +Total number of triplet perturbations ... 28 +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 ... 938 +Dimension of the CPSCF-problem ... 25480 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 12 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.9897e-17 ( 0.3 sec 12/ 12 done) + +CP-SCF equations solved in 0.3 sec +Response densities calculated in 0.2 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 938 +Dimension of the CPSCF-problem ... 25480 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 28 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.4539e-01 ( 5.7 sec 0/ 28 done) + ITERATION 1: ||err||_max = 6.4472e-02 ( 7.3 sec 0/ 28 done) + ITERATION 2: ||err||_max = 1.9432e-02 ( 7.0 sec 0/ 28 done) + ITERATION 3: ||err||_max = 2.8308e-03 ( 7.0 sec 3/ 28 done) + ITERATION 4: ||err||_max = 3.3179e-04 ( 5.7 sec 24/ 28 done) + ITERATION 5: ||err||_max = 5.4489e-05 ( 1.7 sec 28/ 28 done) + +CP-SCF equations solved in 34.4 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 460.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 14 +Number of basis functions ... 938 +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 ... 0.630086 0.323446 -0.108109 + +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 ( 6 nuclei, 11 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 : -345.2991147778444088 Eh +Basis : AO + X Y Z +Electronic contribution: 2.753630928 1.340447028 -0.471639048 +Nuclear contribution : -3.858951481 -2.075203535 0.663069835 + ----------------------------------------- +Total Dipole Moment : -1.105320553 -0.734756506 0.191430786 + ----------------------------------------- +Magnitude (a.u.) : 1.340987097 +Magnitude (Debye) : 3.408518322 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.172144 0.051553 0.039672 +Rotational constants in MHz : 5160.752785 1545.532266 1189.348489 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.273196 0.420974 0.000199 +x,y,z [Debye]: -3.236206 1.070031 0.000506 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 11 + ---- + Number of nuclear pairs to calculate DSO terms: 11 + Number of nuclear pairs to calculate PSO terms: 11 + Number of nuclear pairs to calculate FC terms: 11 + Number of nuclear pairs to calculate SD terms: 11 + Number of nuclear pairs to calculate SD/FC terms: 11 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.4 sec) + +Processing PSO nuclear pairs ... done ( 0.4 sec) +Processing SD/FC nuclear pairs ... done ( 0.7 sec) + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3785 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4271 -1.2987 -0.0368 + 4.7977 1.0220 -0.7857 + -0.0976 0.2270 2.1386 +Paramagnetic contribution to J (Hz): + -2.0117 1.8953 -0.1022 + -4.2086 -1.1243 0.6850 + -0.0414 -0.3289 -2.5008 +Fermi-contact contribution to J (Hz): + 0.0558 0.0000 0.0000 + 0.0000 0.0558 0.0000 + 0.0000 0.0000 0.0558 +Spin-dipolar contribution to J (Hz): + 0.0901 0.1724 -0.0221 + -0.1157 0.0639 0.0175 + -0.0192 -0.0297 -0.0315 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3337 0.5347 -0.0915 + 0.5347 -0.1680 -0.0877 + -0.0915 -0.0877 -0.1659 + +Total spin-spin coupling tensor J (Hz): + 0.8949 1.3038 -0.2527 + 1.0082 -0.1506 -0.1709 + -0.2497 -0.2193 -0.5037 + + Diagonalized JT*J matrix: + + J[8,9](DSO) 2.125 -0.086 3.549 iso= 1.863 + J[8,9](PSO) -2.511 -0.364 -2.761 iso= -1.879 + J[8,9](FC) 0.056 0.056 0.056 iso= 0.056 + J[8,9](SD) -0.035 0.049 0.109 iso= 0.041 + J[8,9](SD/FC) -0.182 -0.468 0.650 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) -0.547 -0.814 1.602 iso= 0.080 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7447 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5510 -0.5539 -0.2808 + 1.8741 -1.5314 -0.3078 + -0.3054 0.0957 -1.1233 +Paramagnetic contribution to J (Hz): + -0.4348 0.5969 0.2535 + -1.8168 1.5037 0.2981 + 0.2779 -0.1030 1.0822 +Fermi-contact contribution to J (Hz): + -0.0415 0.0000 0.0000 + 0.0000 -0.0415 0.0000 + 0.0000 0.0000 -0.0415 +Spin-dipolar contribution to J (Hz): + 0.0008 -0.0026 0.0019 + 0.0002 0.0072 0.0000 + 0.0019 0.0005 0.0121 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0491 0.0011 0.0173 + 0.0011 -0.0033 0.0004 + 0.0173 0.0004 0.0523 + +Total spin-spin coupling tensor J (Hz): + 0.0265 0.0414 -0.0081 + 0.0586 -0.0653 -0.0093 + -0.0083 -0.0065 -0.0183 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -1.173 0.495 -1.425 iso= -0.701 + J[8,10](PSO) 1.127 -0.377 1.401 iso= 0.717 + J[8,10](FC) -0.041 -0.041 -0.041 iso= -0.041 + J[8,10](SD) 0.012 0.002 0.006 iso= 0.007 + J[8,10](SD/FC) 0.055 -0.034 -0.021 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) -0.020 0.044 -0.081 iso= -0.019 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8054 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5835 -1.7025 -0.0213 + -3.0115 0.2714 0.4692 + -0.0088 0.2523 -2.8183 +Paramagnetic contribution to J (Hz): + 2.5091 1.5637 0.0181 + 2.9570 -0.1516 -0.4624 + 0.0047 -0.2315 2.7167 +Fermi-contact contribution to J (Hz): + 0.0393 0.0000 0.0000 + 0.0000 0.0393 0.0000 + 0.0000 0.0000 0.0393 +Spin-dipolar contribution to J (Hz): + -0.0495 0.0539 0.0064 + 0.0122 -0.0155 -0.0020 + 0.0071 -0.0090 -0.0083 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1372 0.1685 0.0672 + 0.1685 -0.1286 -0.0238 + 0.0672 -0.0238 0.2659 + +Total spin-spin coupling tensor J (Hz): + -0.2218 0.0837 0.0704 + 0.1263 0.0150 -0.0191 + 0.0702 -0.0120 0.1952 + + Diagonalized JT*J matrix: + + J[8,13](DSO) -1.080 -2.817 -1.233 iso= -1.710 + J[8,13](PSO) 1.139 2.715 1.220 iso= 1.691 + J[8,13](FC) 0.039 0.039 0.039 iso= 0.039 + J[8,13](SD) -0.001 -0.007 -0.065 iso= -0.024 + J[8,13](SD/FC) -0.047 0.277 -0.230 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,13](Total) 0.051 0.207 -0.269 iso= -0.004 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5151 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.5175 -3.0729 -0.7607 + 4.0518 -3.5074 -0.6514 + -0.8315 0.5337 -1.1061 +Paramagnetic contribution to J (Hz): + -2.6368 3.4195 0.5403 + -4.1308 2.6010 0.6693 + 0.6153 -0.5866 0.7190 +Fermi-contact contribution to J (Hz): + 8.0495 0.0000 0.0000 + 0.0000 8.0495 0.0000 + 0.0000 0.0000 8.0495 +Spin-dipolar contribution to J (Hz): + 0.1668 -0.2106 -0.0376 + 0.2274 0.1133 -0.0394 + -0.0430 0.0330 -0.0684 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2277 -0.0216 0.0705 + -0.0216 0.0399 0.0045 + 0.0705 0.0045 0.1880 + +Total spin-spin coupling tensor J (Hz): + 8.8693 0.1143 -0.1875 + 0.1269 7.2964 -0.0170 + -0.1886 -0.0154 7.7820 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -3.541 -1.239 3.684 iso= -0.365 + J[9,10](PSO) 2.625 0.816 -2.757 iso= 0.228 + J[9,10](FC) 8.049 8.049 8.049 iso= 8.049 + J[9,10](SD) 0.112 -0.075 0.175 iso= 0.071 + J[9,10](SD/FC) 0.042 0.200 -0.241 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 7.287 7.750 8.910 iso= 7.983 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3409 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0090 -2.7136 -0.4390 + -0.6192 -2.5172 0.1001 + -0.4597 0.4483 -2.7387 +Paramagnetic contribution to J (Hz): + 0.0754 2.5795 0.4177 + 0.6248 2.4802 -0.1013 + 0.4370 -0.4264 2.6726 +Fermi-contact contribution to J (Hz): + 1.5281 0.0000 0.0000 + 0.0000 1.5281 0.0000 + 0.0000 0.0000 1.5281 +Spin-dipolar contribution to J (Hz): + 0.0179 -0.0618 -0.0021 + 0.0694 0.0233 -0.0117 + -0.0034 0.0099 0.0021 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2573 0.1863 0.0796 + 0.1863 0.0374 -0.0287 + 0.0796 -0.0287 0.2206 + +Total spin-spin coupling tensor J (Hz): + 1.3550 -0.0095 0.0562 + 0.2614 1.5517 -0.0417 + 0.0536 0.0032 1.6846 + + Diagonalized JT*J matrix: + + J[9,11](DSO) 0.893 -3.347 -2.811 iso= -1.755 + J[9,11](PSO) -0.793 3.280 2.741 iso= 1.743 + J[9,11](FC) 1.528 1.528 1.528 iso= 1.528 + J[9,11](SD) 0.016 0.025 0.002 iso= 0.014 + J[9,11](SD/FC) -0.359 0.126 0.233 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 1.286 1.612 1.694 iso= 1.530 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3254 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.5926 0.3525 0.1092 + -1.1405 1.0712 0.1500 + 0.1240 -0.0984 -2.9349 +Paramagnetic contribution to J (Hz): + 3.5134 -0.3214 -0.1075 + 1.0869 -0.9751 -0.1427 + -0.1215 0.0916 2.8673 +Fermi-contact contribution to J (Hz): + 1.9654 0.0000 0.0000 + 0.0000 1.9654 0.0000 + 0.0000 0.0000 1.9654 +Spin-dipolar contribution to J (Hz): + 0.0114 0.0681 -0.0009 + -0.0652 -0.0015 0.0109 + 0.0006 -0.0111 0.0102 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1042 0.0248 0.0205 + 0.0248 -0.3287 0.0014 + 0.0205 0.0014 0.2252 + +Total spin-spin coupling tensor J (Hz): + 2.0018 0.1239 0.0213 + -0.0941 1.7313 0.0196 + 0.0236 -0.0165 2.1333 + + Diagonalized JT*J matrix: + + J[9,13](DSO) 1.104 -3.645 -2.915 iso= -1.819 + J[9,13](PSO) -1.008 3.565 2.848 iso= 1.802 + J[9,13](FC) 1.965 1.965 1.965 iso= 1.965 + J[9,13](SD) -0.002 0.012 0.010 iso= 0.007 + J[9,13](SD/FC) -0.330 0.102 0.229 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) 1.731 1.999 2.137 iso= 1.955 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3056 -6.9279 0.0657 + 0.1917 1.3830 -0.0589 + -0.0053 1.1250 -1.3362 +Paramagnetic contribution to J (Hz): + 0.9895 6.2834 -0.0780 + -1.2605 -1.0356 0.2289 + -0.0027 -1.0255 0.9082 +Fermi-contact contribution to J (Hz): + 7.9219 0.0000 0.0000 + 0.0000 7.9219 0.0000 + 0.0000 0.0000 7.9219 +Spin-dipolar contribution to J (Hz): + 0.1356 -0.2487 -0.0322 + 0.1861 0.1686 -0.0336 + -0.0368 0.0389 -0.0683 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0375 0.1225 0.0374 + 0.1225 -0.1557 -0.0167 + 0.0374 -0.0167 0.1932 + +Total spin-spin coupling tensor J (Hz): + 7.7039 -0.7707 -0.0070 + -0.7601 8.2821 0.1197 + -0.0074 0.1216 7.6187 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.633 -1.326 3.700 iso= -0.420 + J[10,11](PSO) 2.721 0.898 -2.756 iso= 0.287 + J[10,11](FC) 7.922 7.922 7.922 iso= 7.922 + J[10,11](SD) 0.121 -0.074 0.189 iso= 0.079 + J[10,11](SD/FC) 0.036 0.199 -0.235 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 7.166 7.619 8.820 iso= 7.868 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3434 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3300 -1.3688 0.0950 + 0.6996 0.8573 -0.1532 + 0.0743 0.1909 -2.8554 +Paramagnetic contribution to J (Hz): + 3.2485 1.2966 -0.0918 + -0.6565 -0.7470 0.1443 + -0.0723 -0.1807 2.7881 +Fermi-contact contribution to J (Hz): + 1.4446 0.0000 0.0000 + 0.0000 1.4446 0.0000 + 0.0000 0.0000 1.4446 +Spin-dipolar contribution to J (Hz): + 0.0149 -0.0573 -0.0010 + 0.0607 0.0036 -0.0100 + -0.0022 0.0095 0.0054 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1215 0.0392 0.0182 + 0.0392 -0.3507 -0.0008 + 0.0182 -0.0008 0.2295 + +Total spin-spin coupling tensor J (Hz): + 1.4997 -0.0903 0.0204 + 0.1429 1.2077 -0.0198 + 0.0180 0.0189 1.6123 + + Diagonalized JT*J matrix: + + J[10,12](DSO) 0.879 -3.366 -2.841 iso= -1.776 + J[10,12](PSO) -0.768 3.283 2.774 iso= 1.763 + J[10,12](FC) 1.445 1.445 1.445 iso= 1.445 + J[10,12](SD) 0.003 0.015 0.005 iso= 0.008 + J[10,12](SD/FC) -0.353 0.121 0.233 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 1.206 1.498 1.616 iso= 1.440 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5042 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2642 -0.7764 0.1670 + 6.3399 2.3652 -1.0908 + 0.0964 0.0928 -1.3235 +Paramagnetic contribution to J (Hz): + 1.7173 1.6853 -0.1561 + -5.8392 -1.7645 0.9973 + -0.0815 -0.2541 0.8953 +Fermi-contact contribution to J (Hz): + 7.7018 0.0000 0.0000 + 0.0000 7.7018 0.0000 + 0.0000 0.0000 7.7018 +Spin-dipolar contribution to J (Hz): + 0.1346 -0.1850 -0.0322 + 0.2300 0.1826 -0.0403 + -0.0363 0.0283 -0.0627 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0114 -0.0907 0.0364 + -0.0907 -0.1843 0.0189 + 0.0364 0.0189 0.1956 + +Total spin-spin coupling tensor J (Hz): + 7.2781 0.6332 0.0151 + 0.6401 8.3009 -0.1148 + 0.0151 -0.1142 7.4065 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -3.616 -1.307 3.700 iso= -0.408 + J[11,12](PSO) 2.724 0.879 -2.755 iso= 0.283 + J[11,12](FC) 7.702 7.702 7.702 iso= 7.702 + J[11,12](SD) 0.130 -0.068 0.193 iso= 0.085 + J[11,12](SD/FC) 0.023 0.202 -0.225 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 6.964 7.408 8.614 iso= 7.662 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3534 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5791 0.9075 -0.3740 + 3.0008 -1.9077 -0.5077 + -0.3949 -0.1596 -2.7063 +Paramagnetic contribution to J (Hz): + 0.6207 -0.9017 0.3560 + -2.8555 1.8886 0.4830 + 0.3755 0.1581 2.6433 +Fermi-contact contribution to J (Hz): + 1.6554 0.0000 0.0000 + 0.0000 1.6554 0.0000 + 0.0000 0.0000 1.6554 +Spin-dipolar contribution to J (Hz): + 0.0189 -0.0729 -0.0022 + 0.0687 0.0242 -0.0116 + -0.0037 0.0119 0.0014 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1838 -0.2334 0.0717 + -0.2334 -0.0373 0.0411 + 0.0717 0.0411 0.2211 + +Total spin-spin coupling tensor J (Hz): + 1.5322 -0.3005 0.0515 + -0.0194 1.6232 0.0049 + 0.0486 0.0516 1.8150 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 0.889 -3.309 -2.774 iso= -1.731 + J[11,13](PSO) -0.794 3.239 2.707 iso= 1.718 + J[11,13](FC) 1.655 1.655 1.655 iso= 1.655 + J[11,13](SD) 0.019 0.025 0.001 iso= 0.015 + J[11,13](SD/FC) -0.366 0.133 0.233 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 1.404 1.743 1.824 iso= 1.657 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5335 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4375 -2.9376 -0.7475 + 4.1571 -3.4411 -0.6696 + -0.8180 0.5106 -1.1003 +Paramagnetic contribution to J (Hz): + -2.5565 3.2918 0.5297 + -4.2581 2.5470 0.6912 + 0.6047 -0.5647 0.7290 +Fermi-contact contribution to J (Hz): + 8.3187 0.0000 0.0000 + 0.0000 8.3187 0.0000 + 0.0000 0.0000 8.3187 +Spin-dipolar contribution to J (Hz): + 0.1455 -0.2364 -0.0333 + 0.2339 0.0884 -0.0402 + -0.0392 0.0377 -0.0665 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2959 -0.0069 0.0859 + -0.0069 0.0844 0.0019 + 0.0859 0.0019 0.2118 + +Total spin-spin coupling tensor J (Hz): + 9.0492 0.1109 -0.1652 + 0.1260 7.5974 -0.0166 + -0.1665 -0.0145 8.0928 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -3.494 -1.231 3.622 iso= -0.368 + J[12,13](PSO) 2.592 0.824 -2.696 iso= 0.240 + J[12,13](FC) 8.319 8.319 8.319 iso= 8.319 + J[12,13](SD) 0.089 -0.073 0.151 iso= 0.056 + J[12,13](SD/FC) 0.083 0.226 -0.309 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 7.588 8.065 9.087 iso= 8.246 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 8 H 9 H 10 H 11 H 12 H 13 H + 8 H 0.000 0.080 -0.019 0.000 0.000 -0.004 + 9 H 0.080 0.000 7.983 1.530 0.000 1.955 + 10 H -0.019 7.983 0.000 7.868 1.440 0.000 + 11 H 0.000 1.530 7.868 0.000 7.662 1.657 + 12 H 0.000 0.000 1.440 7.662 0.000 8.246 + 13 H -0.004 1.955 0.000 1.657 8.246 0.000 + +NMR spin-spin coupling calculation done in 1.6 sec + +Maximum memory used throughout the entire PROP-calculation: 102.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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 ... 102.345 sec (= 1.706 min) +Startup calculation ... 4.107 sec (= 0.068 min) 4.0 % +SCF iterations ... 56.427 sec (= 0.940 min) 55.1 % +Property integrals ... 2.881 sec (= 0.048 min) 2.8 % +SCF Response ... 36.509 sec (= 0.608 min) 35.7 % +Property calculations ... 2.422 sec (= 0.040 min) 2.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 43 seconds 70 msec diff --git a/Vanilla/Benzaldehyd/output b/Vanilla/Benzaldehyd/output new file mode 100644 index 0000000..bef35ad --- /dev/null +++ b/Vanilla/Benzaldehyd/output @@ -0,0 +1,76 @@ +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 14 + +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 2 ... ... 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 16 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 16 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 8 10.15 1.00 + 9 8.00 4.00 + 9 7.97 6.00 + 9 7.95 6.00 + 9 7.92 8.00 + 9 7.89 6.00 + 10 7.56 12.00 + 10 7.53 8.00 + 10 7.46 6.00 + 10 7.44 6.00 + 10 7.51 4.00 + 10 7.49 8.00 + 10 7.41 4.00 + 10 7.39 2.00 + 11 7.68 1.00 + 11 7.65 2.00 + 11 7.63 1.00 + 11 7.57 2.00 + 12 7.36 2.00 + 13 7.91 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 195.09 1.00 + 2 141.47 1.00 + 3 135.86 4.00 + 4 133.45 4.00 + 5 139.15 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value -301.9572 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 0.00 5.00 + +----------------------------------------------------- +Total time ... 0.014 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.006 sec (= 0.000 min) +------------------------------------------------------------------------------ +