From 23ecbc66415f121bf80f838ca832895e9d345d23 Mon Sep 17 00:00:00 2001 From: kilian Date: Wed, 15 Jul 2026 10:33:21 +0200 Subject: [PATCH] Dateien nach "Vanilla/3,4-Dihydroxybenzaldehyd" hochladen --- Vanilla/3,4-Dihydroxybenzaldehyd/orca.nmrspec | 11 + Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz | 18 + Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out | 449 ++++++++++++++++ Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out | 479 ++++++++++++++++++ Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz | 18 + 5 files changed, 975 insertions(+) create mode 100644 Vanilla/3,4-Dihydroxybenzaldehyd/orca.nmrspec create mode 100644 Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz create mode 100644 Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out create mode 100644 Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out create mode 100644 Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca.nmrspec b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.nmrspec new file mode 100644 index 0000000..f0fec72 --- /dev/null +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.nmrspec @@ -0,0 +1,11 @@ +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] 31.77 +NMRREF[6] 188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz new file mode 100644 index 0000000..8286707 --- /dev/null +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz @@ -0,0 +1,18 @@ +16 +Coordinates from ORCA-job orca + O -2.91052100000000 -0.39830200000000 -0.22266100000000 + C -1.51577600000000 -0.34298900000000 -0.14689800000000 + C -0.73979200000000 -1.46680500000000 0.06432600000000 + C 0.63637200000000 -1.41214400000000 0.13907500000000 + C 1.26581000000000 -0.16924300000000 -0.00507800000000 + C 2.73756900000000 -0.07259000000000 0.06926500000000 + O 3.29590800000000 1.06466800000000 -0.06371600000000 + C 0.52166400000000 0.97475900000000 -0.21734400000000 + C -0.87074700000000 0.87749400000000 -0.28682900000000 + O -1.60530800000000 2.04047400000000 -0.50130000000000 + H -3.49744700000000 0.00831100000000 0.50883800000000 + H -1.24585800000000 -2.43406900000000 0.17553000000000 + H 1.21755400000000 -2.31954300000000 0.30689800000000 + H 3.30230100000000 -0.98089500000000 0.23624500000000 + H 1.03539600000000 1.92321000000000 -0.32534200000000 + H -1.62712600000000 2.70766500000000 0.26899200000000 diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out new file mode 100644 index 0000000..9a7793c --- /dev/null +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out @@ -0,0 +1,449 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Tue Jul 14 14:11:41 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 74355 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Vanilla/3,4-Dihydroxybenzaldehyd + *********************************** + + + +*************************************** +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 4 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.910521 -0.398302 -0.222661 + C -1.515776 -0.342989 -0.146898 + C -0.739792 -1.466805 0.064326 + C 0.636372 -1.412144 0.139075 + C 1.265810 -0.169243 -0.005078 + C 2.737569 -0.072590 0.069265 + O 3.295908 1.064668 -0.063716 + C 0.521664 0.974759 -0.217344 + C -0.870747 0.877494 -0.286829 + O -1.605308 2.040474 -0.501300 + H -3.497447 0.008311 0.508838 + H -1.245858 -2.434069 0.175530 + H 1.217554 -2.319543 0.306898 + H 3.302301 -0.980895 0.236245 + H 1.035396 1.923210 -0.325342 + H -1.627126 2.707665 0.268992 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768 + 1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597 + 2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559 + 3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814 + 4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596 + 5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892 + 6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406 + 7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721 + 8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028 + 9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320 + 10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564 + 11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704 + 12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953 + 13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438 + 14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807 + 15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397895981525 0.00000000 0.00000000 + C 2 1 0 1.381929501924 122.43634027 0.00000000 + C 3 2 1 1.379276111886 122.43282537 180.00037706 + C 4 3 2 1.400633849032 118.55294794 0.00000000 + C 5 4 3 1.476801692218 120.05007434 180.00023801 + O 6 5 4 1.273884666619 119.33879537 179.99885873 + C 5 4 3 1.381141086231 120.57795895 0.00000000 + C 2 1 3 1.387523639039 119.54910475 180.00029236 + O 9 2 1 1.392156655324 120.33519891 0.00000000 + H 1 2 3 1.022206949813 121.22210827 110.98624209 + H 3 2 1 1.097300675142 118.25336093 0.00000000 + H 4 3 2 1.090554914552 120.46993472 179.99980482 + H 6 5 4 1.082507517410 118.21342175 0.00000000 + H 8 5 4 1.084040329152 118.99122508 180.00027963 + H 10 9 2 1.019298592596 116.21098261 110.13256367 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.641640568791 0.00000000 0.00000000 + C 2 1 0 2.611468295023 122.43634027 0.00000000 + C 3 2 1 2.606454114523 122.43282537 180.00037706 + C 4 3 2 2.646814388570 118.55294794 0.00000000 + C 5 4 3 2.790750752404 120.05007434 180.00023801 + O 6 5 4 2.407293146111 119.33879537 179.99885873 + C 5 4 3 2.609978405284 120.57795895 0.00000000 + C 2 1 3 2.622039682125 119.54910475 180.00029236 + O 9 2 1 2.630794814078 120.33519891 0.00000000 + H 1 2 3 1.931691187338 121.22210827 110.98624209 + H 3 2 1 2.073597762586 118.25336093 0.00000000 + H 4 3 2 2.060850122506 120.46993472 179.99980482 + H 6 5 4 2.045642745816 118.21342175 0.00000000 + H 8 5 4 2.048539340224 118.99122508 180.00027963 + H 10 9 2 1.926195188699 116.21098261 110.13256367 + +--------------------- +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 6O basis set group => 1 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H 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 6O basis set group => 1 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H 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 6O basis set group => 1 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H 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 6O basis set group => 1 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H 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 6O basis set group => 1 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 + +ORCA finished by error termination in Startup +Calling Command: mpirun -np 4 /home/kseng/orca_6_1_1/orca_startup_mpi orca_nmr.int.tmp orca_nmr +[file orca_tools/qcmsg.cpp, line 394]: + .... aborting the run + diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out new file mode 100644 index 0000000..efa4233 --- /dev/null +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out @@ -0,0 +1,479 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Tue Jul 14 14:11:41 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 74333 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Vanilla/3,4-Dihydroxybenzaldehyd + *********************************** + + + +*************************************** +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 4 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 .... 71 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,O 0) 1.3979 0.543598 + 2. B(C 2,C 1) 1.3819 0.643598 + 3. B(C 3,C 2) 1.3793 0.649902 + 4. B(C 4,C 3) 1.4006 0.600859 + 5. B(C 5,C 4) 1.4768 0.454205 + 6. B(O 6,C 5) 1.2739 0.857295 + 7. B(C 7,C 4) 1.3811 0.645465 + 8. B(C 8,C 7) 1.3975 0.607744 + 9. B(C 8,C 1) 1.3875 0.630506 + 10. B(O 9,C 8) 1.3922 0.555181 + 11. B(H 10,O 0) 1.0222 0.413732 + 12. B(H 11,C 2) 1.0973 0.350570 + 13. B(H 12,C 3) 1.0906 0.359367 + 14. B(H 13,C 5) 1.0825 0.370149 + 15. B(H 14,C 7) 1.0840 0.368071 + 16. B(H 15,O 9) 1.0193 0.418176 + 17. A(C 1,O 0,H 10) 121.2221 0.348117 + 18. A(O 0,C 1,C 2) 122.4363 0.424011 + 19. A(C 2,C 1,C 8) 118.0146 0.438322 + 20. A(O 0,C 1,C 8) 119.5491 0.422456 + 21. A(C 1,C 2,C 3) 122.4328 0.440726 + 22. A(C 3,C 2,H 11) 119.3138 0.354123 + 23. A(C 1,C 2,H 11) 118.2534 0.353539 + 24. A(C 2,C 3,C 4) 118.5529 0.435298 + 25. A(C 4,C 3,H 12) 120.9771 0.350922 + 26. A(C 2,C 3,H 12) 120.4699 0.355614 + 27. A(C 5,C 4,C 7) 119.3720 0.413542 + 28. A(C 3,C 4,C 7) 120.5780 0.434761 + 29. A(C 3,C 4,C 5) 120.0501 0.408325 + 30. A(O 6,C 5,H 13) 122.4478 0.372417 + 31. A(C 4,C 5,O 6) 119.3388 0.432227 + 32. A(C 4,C 5,H 13) 118.2134 0.336498 + 33. A(C 8,C 7,H 14) 121.8777 0.353024 + 34. A(C 4,C 7,H 14) 118.9912 0.356647 + 35. A(C 4,C 7,C 8) 119.1311 0.435654 + 36. A(C 7,C 8,O 9) 118.3742 0.421274 + 37. A(C 1,C 8,O 9) 120.3352 0.424051 + 38. A(C 1,C 8,C 7) 121.2906 0.433819 + 39. A(C 8,O 9,H 15) 116.2110 0.349987 + 40. D(C 2,C 1,O 0,H 10) 110.9862 0.021350 + 41. D(C 8,C 1,O 0,H 10) -69.0135 0.021350 + 42. D(H 11,C 2,C 1,C 8) -179.9998 0.028801 + 43. D(C 3,C 2,C 1,O 0) -179.9996 0.028801 + 44. D(H 11,C 2,C 1,O 0) 0.0005 0.028801 + 45. D(C 3,C 2,C 1,C 8) 0.0001 0.028801 + 46. D(C 4,C 3,C 2,C 1) -0.0002 0.029408 + 47. D(H 12,C 3,C 2,H 11) -0.0003 0.029408 + 48. D(C 4,C 3,C 2,H 11) 179.9997 0.029408 + 49. D(H 12,C 3,C 2,C 1) 179.9998 0.029408 + 50. D(C 7,C 4,C 3,C 2) 0.0001 0.024893 + 51. D(C 5,C 4,C 3,H 12) 0.0003 0.024893 + 52. D(C 7,C 4,C 3,H 12) -179.9998 0.024893 + 53. D(C 5,C 4,C 3,C 2) -179.9998 0.024893 + 54. D(H 13,C 5,C 4,C 7) 179.9990 0.014058 + 55. D(H 13,C 5,C 4,C 3) -0.0011 0.014058 + 56. D(O 6,C 5,C 4,C 7) -0.0010 0.014058 + 57. D(O 6,C 5,C 4,C 3) 179.9989 0.014058 + 58. D(H 14,C 7,C 4,C 5) 0.0002 0.028980 + 59. D(H 14,C 7,C 4,C 3) -179.9997 0.028980 + 60. D(C 8,C 7,C 4,C 5) 179.9999 0.028980 + 61. D(C 8,C 7,C 4,C 3) -0.0000 0.028980 + 62. D(O 9,C 8,C 7,H 14) -0.0002 0.025498 + 63. D(O 9,C 8,C 7,C 4) -179.9999 0.025498 + 64. D(C 1,C 8,C 7,H 14) 179.9996 0.025498 + 65. D(C 1,C 8,C 7,C 4) -0.0001 0.025498 + 66. D(O 9,C 8,C 1,C 2) 179.9999 0.027566 + 67. D(O 9,C 8,C 1,O 0) -0.0004 0.027566 + 68. D(C 7,C 8,C 1,C 2) 0.0000 0.027566 + 69. D(C 7,C 8,C 1,O 0) 179.9997 0.027566 + 70. D(H 15,O 9,C 8,C 1) 110.1326 0.022312 + 71. D(H 15,O 9,C 8,C 7) -69.8676 0.022312 + ----------------------------------------------------------------- + +Number of atoms .... 16 +Number of degrees of freedom .... 71 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O -2.910521 -0.398302 -0.222661 + C -1.515776 -0.342989 -0.146898 + C -0.739792 -1.466805 0.064326 + C 0.636372 -1.412144 0.139075 + C 1.265810 -0.169243 -0.005078 + C 2.737569 -0.072590 0.069265 + O 3.295908 1.064668 -0.063716 + C 0.521664 0.974759 -0.217344 + C -0.870747 0.877494 -0.286829 + O -1.605308 2.040474 -0.501300 + H -3.497447 0.008311 0.508838 + H -1.245858 -2.434069 0.175530 + H 1.217554 -2.319543 0.306898 + H 3.302301 -0.980895 0.236245 + H 1.035396 1.923210 -0.325342 + H -1.627126 2.707665 0.268992 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768 + 1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597 + 2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559 + 3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814 + 4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596 + 5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892 + 6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406 + 7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721 + 8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028 + 9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320 + 10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564 + 11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704 + 12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953 + 13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438 + 14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807 + 15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397895981525 0.00000000 0.00000000 + C 2 1 0 1.381929501924 122.43634027 0.00000000 + C 3 2 1 1.379276111886 122.43282537 180.00037706 + C 4 3 2 1.400633849032 118.55294794 0.00000000 + C 5 4 3 1.476801692218 120.05007434 180.00023801 + O 6 5 4 1.273884666619 119.33879537 179.99885873 + C 5 4 3 1.381141086231 120.57795895 0.00000000 + C 2 1 3 1.387523639039 119.54910475 180.00029236 + O 9 2 1 1.392156655324 120.33519891 0.00000000 + H 1 2 3 1.022206949813 121.22210827 110.98624209 + H 3 2 1 1.097300675142 118.25336093 0.00000000 + H 4 3 2 1.090554914552 120.46993472 179.99980482 + H 6 5 4 1.082507517410 118.21342175 0.00000000 + H 8 5 4 1.084040329152 118.99122508 180.00027963 + H 10 9 2 1.019298592596 116.21098261 110.13256367 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.641640568791 0.00000000 0.00000000 + C 2 1 0 2.611468295023 122.43634027 0.00000000 + C 3 2 1 2.606454114523 122.43282537 180.00037706 + C 4 3 2 2.646814388570 118.55294794 0.00000000 + C 5 4 3 2.790750752404 120.05007434 180.00023801 + O 6 5 4 2.407293146111 119.33879537 179.99885873 + C 5 4 3 2.609978405284 120.57795895 0.00000000 + C 2 1 3 2.622039682125 119.54910475 180.00029236 + O 9 2 1 2.630794814078 120.33519891 0.00000000 + H 1 2 3 1.931691187338 121.22210827 110.98624209 + H 3 2 1 2.073597762586 118.25336093 0.00000000 + H 4 3 2 2.060850122506 120.46993472 179.99980482 + H 6 5 4 2.045642745816 118.21342175 0.00000000 + H 8 5 4 2.048539340224 118.99122508 180.00027963 + H 10 9 2 1.926195188699 116.21098261 110.13256367 + +--------------------- +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 6O basis set group => 1 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H 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 6O basis set group => 1 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9O basis set group => 1 +Atom 10H basis set group => 3 +Atom 11H basis set group => 3 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 + +ORCA finished by error termination in Startup +Calling Command: mpirun -np 4 /home/kseng/orca_6_1_1/orca_startup_mpi orca.int.tmp orca +[file orca_tools/qcmsg.cpp, line 394]: + .... aborting the run + diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz new file mode 100644 index 0000000..22a21bf --- /dev/null +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz @@ -0,0 +1,18 @@ +16 + + O -2.910521 -0.398302 -0.222661 + C -1.515776 -0.342989 -0.146898 + C -0.739792 -1.466805 0.064326 + C 0.636372 -1.412144 0.139075 + C 1.265810 -0.169243 -0.005078 + C 2.737569 -0.072590 0.069265 + O 3.295908 1.064668 -0.063716 + C 0.521664 0.974759 -0.217344 + C -0.870747 0.877494 -0.286829 + O -1.605308 2.040474 -0.501300 + H -3.497447 0.008311 0.508838 + H -1.245858 -2.434069 0.175530 + H 1.217554 -2.319543 0.306898 + H 3.302301 -0.980895 0.236245 + H 1.035396 1.923210 -0.325342 + H -1.627126 2.707665 0.268992