From d668f1434505454e508de7eebadbf56aebb018b3 Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 10:40:56 +0200 Subject: [PATCH] Dateien nach "Kaffee/xanthine" hochladen --- Kaffee/xanthine/orca.nmrspec | 9 + Kaffee/xanthine/orca.xyz | 17 + Kaffee/xanthine/orca_nmr.out | 2477 ++++++++++++++++++++++++++++++ Kaffee/xanthine/output | 75 + Kaffee/xanthine/output_100_noref | 73 + 5 files changed, 2651 insertions(+) create mode 100644 Kaffee/xanthine/orca.nmrspec create mode 100644 Kaffee/xanthine/orca.xyz create mode 100644 Kaffee/xanthine/orca_nmr.out create mode 100644 Kaffee/xanthine/output create mode 100644 Kaffee/xanthine/output_100_noref diff --git a/Kaffee/xanthine/orca.nmrspec b/Kaffee/xanthine/orca.nmrspec new file mode 100644 index 0000000..3a06e34 --- /dev/null +++ b/Kaffee/xanthine/orca.nmrspec @@ -0,0 +1,9 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 100.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Kaffee/xanthine/orca.xyz b/Kaffee/xanthine/orca.xyz new file mode 100644 index 0000000..607f619 --- /dev/null +++ b/Kaffee/xanthine/orca.xyz @@ -0,0 +1,17 @@ +15 +Coordinates from ORCA-job orca E -561.457565167897 + N 1.50577669757751 0.61942263928202 -0.14591900098075 + C 1.70464648662690 -0.75411508658341 -0.37877114398560 + N 0.53391292866146 -1.51439910412698 -0.31183788697165 + C 0.32071833014801 1.34281389207693 0.13997747042715 + C -0.80134602220420 0.43147558046281 0.17634610626512 + C -0.68798947791083 -0.94209078835970 -0.04317903716421 + N -2.14734204197090 0.63390836576679 0.40960198615408 + C -2.75036847028740 -0.58795267339734 0.32074699444413 + N -1.89159435860614 -1.57185605874678 0.04614889589746 + H -3.83049294798809 -0.71869873224436 0.46480614528847 + O 2.80166571561155 -1.23391536235720 -0.61702836596874 + O 0.31634793242259 2.55632725928623 0.31908900058111 + H -2.57757950136639 1.53847134911518 0.60805685953489 + H 0.62188687271686 -2.51856243880326 -0.47576857266584 + H 2.36296648106910 1.17764095622908 -0.19403397125563 diff --git a/Kaffee/xanthine/orca_nmr.out b/Kaffee/xanthine/orca_nmr.out new file mode 100644 index 0000000..dbacf31 --- /dev/null +++ b/Kaffee/xanthine/orca_nmr.out @@ -0,0 +1,2477 @@ + + ***************** + * 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 Apr 14 12:12:16 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 30721 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine + *********************************** + + + +*************************************** +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! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.505777 0.619423 -0.145919 + C 1.704646 -0.754115 -0.378771 + N 0.533913 -1.514399 -0.311838 + C 0.320718 1.342814 0.139977 + C -0.801346 0.431476 0.176346 + C -0.687989 -0.942091 -0.043179 + N -2.147342 0.633908 0.409602 + C -2.750368 -0.587953 0.320747 + N -1.891594 -1.571856 0.046149 + H -3.830493 -0.718699 0.464806 + O 2.801666 -1.233915 -0.617028 + O 0.316348 2.556327 0.319089 + H -2.577580 1.538471 0.608057 + H 0.621887 -2.518562 -0.475769 + H 2.362966 1.177641 -0.194034 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.845506 1.170540 -0.275747 + 1 C 6.0000 0 12.011 3.221314 -1.425071 -0.715773 + 2 N 7.0000 0 14.007 1.008949 -2.861799 -0.589288 + 3 C 6.0000 0 12.011 0.606069 2.537551 0.264518 + 4 C 6.0000 0 12.011 -1.514324 0.815371 0.333246 + 5 C 6.0000 0 12.011 -1.300111 -1.780294 -0.081596 + 6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036 + 7 C 6.0000 0 12.011 -5.197442 -1.111070 0.606124 + 8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209 + 9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356 + 10 O 8.0000 0 15.999 5.294381 -2.331761 -1.166014 + 11 O 8.0000 0 15.999 0.597811 4.830758 0.602991 + 12 H 1.0000 0 1.008 -4.870920 2.907289 1.149061 + 13 H 1.0000 0 1.008 1.175196 -4.759392 -0.899073 + 14 H 1.0000 0 1.008 4.465359 2.225419 -0.366671 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407258174788 0.00000000 0.00000000 + N 2 1 0 1.397543396261 113.87059979 0.00000000 + C 1 2 3 1.417531620521 130.51161998 359.90079431 + C 4 1 2 1.445990067221 109.40039245 0.05570485 + C 3 2 1 1.375775636777 121.80720145 0.12028441 + N 5 4 1 1.380975129456 131.92752835 180.03105500 + C 7 5 4 1.365459582347 106.75504633 179.94622924 + N 8 7 5 1.334526866754 112.88808346 0.00000000 + H 8 7 5 1.097505137857 122.18774420 179.99585614 + O 2 1 3 1.220830585482 122.87929939 180.01002172 + O 4 1 2 1.226667846898 122.49813237 180.03898896 + H 7 5 4 1.021138259316 124.98331827 359.93457441 + H 3 2 1 1.021252235251 117.06883108 179.84739254 + H 1 2 3 1.024058284704 113.95246747 179.96027555 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.659332550072 0.00000000 0.00000000 + N 2 1 0 2.640974279204 113.87059979 0.00000000 + C 1 2 3 2.678746548959 130.51161998 359.90079431 + C 4 1 2 2.732525219418 109.40039245 0.05570485 + C 3 2 1 2.599839175230 121.80720145 0.12028441 + N 5 4 1 2.609664792428 131.92752835 180.03105500 + C 7 5 4 2.580344657573 106.75504633 179.94622924 + N 8 7 5 2.521890296526 112.88808346 0.00000000 + H 8 7 5 2.073984141121 122.18774420 179.99585614 + O 2 1 3 2.307035462476 122.87929939 180.01002172 + O 4 1 2 2.318066287924 122.49813237 180.03898896 + H 7 5 4 1.929671654975 124.98331827 359.93457441 + H 3 2 1 1.929887038280 117.06883108 179.84739254 + H 1 2 3 1.935189703263 113.95246747 179.96027555 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + Group 4 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 + +Checking for AutoStart: +The File: orca_nmr.gbw exists +Trying to determine its content: + ... Fine, the file contains calculation information + ... Fine, the calculation information was read + ... Fine, the file contains a basis set + ... Fine, the basis set was read + ... Fine, the file contains a geometry + ... Fine, the geometry was read + ... Fine, the file contains a set of orbitals + ... Fine, the orbitals can be read + => possible old guess file was deleted + => GBW file was renamed to GES file + => GES file is set as startup file + => Guess is set to MORead + ... now leaving AutoStart + +------------------------------------------------------------------------------ + 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 ... 15 +Number of basis functions ... 924 +Number of shells ... 264 +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 ... 4188 + # of shells in Aux-J ... 924 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4188 + # of shells in Aux-JK ... 924 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4188 + # of shells in Aux-C ... 924 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 264 + => 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 ... 34980 +Shell pairs after pre-screening ... 27586 +Total number of primitive shell pairs ... 88936 +Primitive shell pairs kept ... 51413 + la=0 lb=0: 2149 shell pairs + la=1 lb=0: 5891 shell pairs + la=1 lb=1: 4075 shell pairs + la=2 lb=0: 3047 shell pairs + la=2 lb=1: 4192 shell pairs + la=2 lb=2: 1113 shell pairs + la=3 lb=0: 1497 shell pairs + la=3 lb=1: 2041 shell pairs + la=3 lb=2: 1068 shell pairs + la=3 lb=3: 274 shell pairs + la=4 lb=0: 636 shell pairs + la=4 lb=1: 867 shell pairs + la=4 lb=2: 457 shell pairs + la=4 lb=3: 225 shell pairs + la=4 lb=4: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 924 fit in memory +:Max Core in MB = 4096.00 + MB in use = 43.45 + MB left = 4052.55 + MB needed = 13.04 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994351660139 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.382e-05 +Time for diagonalization ... 0.189 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.097 sec +Total time needed ... 0.287 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 ... 82995 +Total number of batches ... 1306 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5533 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 7.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 289.6 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 4188 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 924 + Nuclear Repulsion ENuc .... 592.9943516601 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_nmr.ges +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 ( 1.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.5 sec +Maximum memory used throughout the entire GUESS-calculation: 193.3 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -562.7922681170040278 0.00e+00 1.13e-06 5.46e-05 2.08e-05 37.0 + *** Restarting incremental Fock matrix formation *** + 2 -562.7922685080114888 -3.91e-07 3.96e-07 2.54e-05 2.06e-05 36.3 + 3 -562.7922686037273934 -9.57e-08 2.07e-07 1.43e-05 7.65e-06 24.6 + 4 -562.7922686475857290 -4.39e-08 1.47e-07 1.17e-05 1.86e-05 23.7 + 5 -562.7922684585142861 1.89e-07 2.26e-07 1.81e-05 2.55e-06 23.0 + 6 -562.7922685743775446 -1.16e-07 1.11e-07 8.32e-06 5.58e-06 24.3 + 7 -562.7922684564349538 1.18e-07 2.55e-07 2.96e-05 1.02e-06 22.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -562.79226844387642 Eh -15314.35619 eV + +Components: +Nuclear Repulsion : 592.99435166013916 Eh 16136.19666 eV +Electronic Energy : -1155.78662010401558 Eh -31450.55285 eV +One Electron Energy: -1941.29397409794456 Eh -52825.29462 eV +Two Electron Energy: 785.50735399392886 Eh 21374.74177 eV + +Virial components: +Potential Energy : -1123.25581163451807 Eh -30565.34455 eV +Kinetic Energy : 560.46354319064164 Eh 15250.98836 eV +Virial Ratio : 2.00415499862842 + +DFT components: +N(Alpha) : 39.000045550435 electrons +N(Beta) : 39.000045550435 electrons +N(Total) : 78.000091100871 electrons +E(X) : -70.956249714556 Eh +E(C) : -2.681153190729 Eh +E(XC) : -73.637402905285 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1794e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9620e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5471e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.0095e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0169e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4613e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.872915 -513.5581 + 1 2.0000 -18.869035 -513.4525 + 2 2.0000 -14.195791 -386.2871 + 3 2.0000 -14.173647 -385.6845 + 4 2.0000 -14.163736 -385.4148 + 5 2.0000 -14.123673 -384.3247 + 6 2.0000 -10.139609 -275.9128 + 7 2.0000 -10.116893 -275.2947 + 8 2.0000 -10.086656 -274.4719 + 9 2.0000 -10.084342 -274.4089 + 10 2.0000 -10.048438 -273.4319 + 11 2.0000 -1.010845 -27.5065 + 12 2.0000 -0.987754 -26.8782 + 13 2.0000 -0.979033 -26.6408 + 14 2.0000 -0.913759 -24.8646 + 15 2.0000 -0.871979 -23.7277 + 16 2.0000 -0.842679 -22.9305 + 17 2.0000 -0.733671 -19.9642 + 18 2.0000 -0.639599 -17.4044 + 19 2.0000 -0.626040 -17.0354 + 20 2.0000 -0.599222 -16.3057 + 21 2.0000 -0.584020 -15.8920 + 22 2.0000 -0.533146 -14.5076 + 23 2.0000 -0.495951 -13.4955 + 24 2.0000 -0.461965 -12.5707 + 25 2.0000 -0.456066 -12.4102 + 26 2.0000 -0.441485 -12.0134 + 27 2.0000 -0.425015 -11.5652 + 28 2.0000 -0.412098 -11.2137 + 29 2.0000 -0.399061 -10.8590 + 30 2.0000 -0.387861 -10.5542 + 31 2.0000 -0.378223 -10.2920 + 32 2.0000 -0.323741 -8.8094 + 33 2.0000 -0.284165 -7.7325 + 34 2.0000 -0.276973 -7.5368 + 35 2.0000 -0.263096 -7.1592 + 36 2.0000 -0.262374 -7.1396 + 37 2.0000 -0.236560 -6.4371 + 38 2.0000 -0.216220 -5.8836 + 39 0.0000 -0.079849 -2.1728 + 40 0.0000 -0.028260 -0.7690 + 41 0.0000 -0.024388 -0.6636 + 42 0.0000 -0.020970 -0.5706 + 43 0.0000 -0.008107 -0.2206 + 44 0.0000 0.012053 0.3280 + 45 0.0000 0.016082 0.4376 + 46 0.0000 0.031899 0.8680 + 47 0.0000 0.035901 0.9769 + 48 0.0000 0.054774 1.4905 + 49 0.0000 0.064360 1.7513 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.361934 + 1 C : 0.584198 + 2 N : -0.359591 + 3 C : 0.488138 + 4 C : -0.062765 + 5 C : 0.310199 + 6 N : -0.238419 + 7 C : 0.173806 + 8 N : -0.401913 + 9 H : 0.114969 + 10 O : -0.464908 + 11 O : -0.478191 + 12 H : 0.251872 + 13 H : 0.227588 + 14 H : 0.216948 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.499597 s : 3.499597 + pz : 1.539906 p : 3.775742 + px : 1.151141 + py : 1.084694 + dz2 : 0.008235 d : 0.079969 + dxz : 0.009832 + dyz : 0.013851 + dx2y2 : 0.014339 + dxy : 0.033712 + f0 : 0.000986 f : 0.006095 + f+1 : 0.000885 + f-1 : 0.000987 + f+2 : 0.000642 + f-2 : 0.000499 + f+3 : 0.001080 + f-3 : 0.001016 + g0 : 0.000024 g : 0.000531 + g+1 : 0.000018 + g-1 : 0.000030 + g+2 : 0.000039 + g-2 : 0.000040 + g+3 : 0.000014 + g-3 : 0.000079 + g+4 : 0.000144 + g-4 : 0.000143 + + 1 C s : 3.005009 s : 3.005009 + pz : 0.814791 p : 2.210304 + px : 0.690094 + py : 0.705420 + dz2 : 0.017333 d : 0.184338 + dxz : 0.057270 + dyz : 0.035199 + dx2y2 : 0.035745 + dxy : 0.038792 + f0 : 0.001885 f : 0.014642 + f+1 : 0.001126 + f-1 : 0.000876 + f+2 : 0.002172 + f-2 : 0.002367 + f+3 : 0.004763 + f-3 : 0.001451 + g0 : 0.000091 g : 0.001508 + g+1 : 0.000144 + g-1 : 0.000091 + g+2 : 0.000108 + g-2 : 0.000103 + g+3 : 0.000068 + g-3 : 0.000204 + g+4 : 0.000383 + g-4 : 0.000317 + + 2 N s : 3.476326 s : 3.476326 + pz : 1.546437 p : 3.785970 + px : 1.060265 + py : 1.179268 + dz2 : 0.008032 d : 0.090118 + dxz : 0.020420 + dyz : 0.007373 + dx2y2 : 0.038458 + dxy : 0.015835 + f0 : 0.001125 f : 0.006579 + f+1 : 0.001090 + f-1 : 0.000862 + f+2 : 0.000399 + f-2 : 0.000772 + f+3 : 0.001176 + f-3 : 0.001154 + g0 : 0.000025 g : 0.000597 + g+1 : 0.000044 + g-1 : 0.000021 + g+2 : 0.000036 + g-2 : 0.000046 + g+3 : 0.000015 + g-3 : 0.000089 + g+4 : 0.000166 + g-4 : 0.000156 + + 3 C s : 3.070670 s : 3.070670 + pz : 0.798858 p : 2.259792 + px : 0.750269 + py : 0.710665 + dz2 : 0.014279 d : 0.166971 + dxz : 0.023528 + dyz : 0.052991 + dx2y2 : 0.038005 + dxy : 0.038168 + f0 : 0.001606 f : 0.013078 + f+1 : 0.000880 + f-1 : 0.001194 + f+2 : 0.001988 + f-2 : 0.001571 + f+3 : 0.004179 + f-3 : 0.001660 + g0 : 0.000073 g : 0.001350 + g+1 : 0.000053 + g-1 : 0.000144 + g+2 : 0.000096 + g-2 : 0.000086 + g+3 : 0.000042 + g-3 : 0.000197 + g+4 : 0.000292 + g-4 : 0.000367 + + 4 C s : 3.307895 s : 3.307895 + pz : 1.092547 p : 2.660252 + px : 0.702351 + py : 0.865354 + dz2 : 0.008871 d : 0.080163 + dxz : 0.038925 + dyz : 0.019773 + dx2y2 : 0.002544 + dxy : 0.010050 + f0 : 0.002128 f : 0.013636 + f+1 : 0.001351 + f-1 : 0.001112 + f+2 : 0.001911 + f-2 : 0.000919 + f+3 : 0.002833 + f-3 : 0.003383 + g0 : 0.000049 g : 0.000818 + g+1 : 0.000072 + g-1 : 0.000046 + g+2 : 0.000072 + g-2 : 0.000035 + g+3 : 0.000068 + g-3 : 0.000095 + g+4 : 0.000184 + g-4 : 0.000197 + + 5 C s : 3.107921 s : 3.107921 + pz : 0.927135 p : 2.456241 + px : 0.710519 + py : 0.818587 + dz2 : 0.007903 d : 0.110207 + dxz : 0.042999 + dyz : 0.026773 + dx2y2 : -0.001733 + dxy : 0.034265 + f0 : 0.002129 f : 0.014416 + f+1 : 0.001148 + f-1 : 0.001063 + f+2 : 0.002018 + f-2 : 0.001508 + f+3 : 0.005069 + f-3 : 0.001481 + g0 : 0.000060 g : 0.001016 + g+1 : 0.000104 + g-1 : 0.000062 + g+2 : 0.000079 + g-2 : 0.000058 + g+3 : 0.000030 + g-3 : 0.000153 + g+4 : 0.000264 + g-4 : 0.000207 + + 6 N s : 3.428427 s : 3.428427 + pz : 1.459735 p : 3.714019 + px : 1.107637 + py : 1.146647 + dz2 : 0.006580 d : 0.087351 + dxz : 0.026882 + dyz : 0.010743 + dx2y2 : 0.022386 + dxy : 0.020761 + f0 : 0.001153 f : 0.007960 + f+1 : 0.001062 + f-1 : 0.001045 + f+2 : 0.001019 + f-2 : 0.000622 + f+3 : 0.001281 + f-3 : 0.001779 + g0 : 0.000028 g : 0.000662 + g+1 : 0.000047 + g-1 : 0.000040 + g+2 : 0.000051 + g-2 : 0.000038 + g+3 : 0.000093 + g-3 : 0.000014 + g+4 : 0.000153 + g-4 : 0.000198 + + 7 C s : 3.095145 s : 3.095145 + pz : 0.927397 p : 2.593610 + px : 0.957321 + py : 0.708892 + dz2 : 0.006979 d : 0.125632 + dxz : 0.014470 + dyz : 0.037887 + dx2y2 : 0.053655 + dxy : 0.012642 + f0 : 0.001619 f : 0.010929 + f+1 : 0.001276 + f-1 : 0.000463 + f+2 : 0.000782 + f-2 : 0.002064 + f+3 : 0.001465 + f-3 : 0.003258 + g0 : 0.000047 g : 0.000877 + g+1 : 0.000047 + g-1 : 0.000091 + g+2 : 0.000048 + g-2 : 0.000076 + g+3 : 0.000112 + g-3 : 0.000041 + g+4 : 0.000204 + g-4 : 0.000211 + + 8 N s : 3.627340 s : 3.627340 + pz : 1.205419 p : 3.695117 + px : 1.039094 + py : 1.450604 + dz2 : 0.009186 d : 0.070927 + dxz : 0.014863 + dyz : 0.013848 + dx2y2 : 0.011586 + dxy : 0.021444 + f0 : 0.000981 f : 0.007955 + f+1 : 0.000989 + f-1 : 0.000710 + f+2 : 0.000359 + f-2 : 0.001307 + f+3 : 0.001714 + f-3 : 0.001894 + g0 : 0.000041 g : 0.000574 + g+1 : 0.000041 + g-1 : 0.000049 + g+2 : 0.000019 + g-2 : 0.000071 + g+3 : 0.000041 + g-3 : 0.000062 + g+4 : 0.000122 + g-4 : 0.000128 + + 9 H s : 0.838740 s : 0.838740 + pz : 0.015769 p : 0.041773 + px : 0.019482 + py : 0.006522 + dz2 : 0.000594 d : 0.004439 + dxz : 0.001189 + dyz : 0.000080 + dx2y2 : 0.001358 + dxy : 0.001217 + f0 : 0.000002 f : 0.000078 + f+1 : 0.000027 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000045 + f-3 : 0.000001 + + 10 O s : 3.769003 s : 3.769003 + pz : 1.471564 p : 4.646969 + px : 1.450975 + py : 1.724429 + dz2 : 0.005711 d : 0.044201 + dxz : 0.012663 + dyz : 0.002954 + dx2y2 : 0.011020 + dxy : 0.011854 + f0 : 0.000435 f : 0.004358 + f+1 : 0.000690 + f-1 : 0.000166 + f+2 : 0.000467 + f-2 : 0.000510 + f+3 : 0.000830 + f-3 : 0.001259 + g0 : 0.000031 g : 0.000377 + g+1 : 0.000053 + g-1 : 0.000011 + g+2 : 0.000030 + g-2 : 0.000035 + g+3 : 0.000017 + g-3 : 0.000054 + g+4 : 0.000055 + g-4 : 0.000092 + + 11 O s : 3.786825 s : 3.786825 + pz : 1.452206 p : 4.642570 + px : 1.805580 + py : 1.384784 + dz2 : 0.005678 d : 0.044207 + dxz : 0.000545 + dyz : 0.014568 + dx2y2 : 0.014695 + dxy : 0.008721 + f0 : 0.000411 f : 0.004224 + f+1 : 0.000043 + f-1 : 0.000781 + f+2 : 0.000814 + f-2 : 0.000068 + f+3 : 0.000801 + f-3 : 0.001307 + g0 : 0.000028 g : 0.000364 + g+1 : 0.000001 + g-1 : 0.000061 + g+2 : 0.000056 + g-2 : 0.000007 + g+3 : 0.000006 + g-3 : 0.000055 + g+4 : 0.000093 + g-4 : 0.000057 + + 12 H s : 0.682470 s : 0.682470 + pz : 0.025865 p : 0.059782 + px : 0.013915 + py : 0.020002 + dz2 : 0.000661 d : 0.005723 + dxz : 0.000463 + dyz : 0.001853 + dx2y2 : 0.001461 + dxy : 0.001285 + f0 : 0.000018 f : 0.000153 + f+1 : 0.000008 + f-1 : 0.000036 + f+2 : 0.000010 + f-2 : 0.000015 + f+3 : 0.000068 + f-3 : -0.000003 + + 13 H s : 0.703124 s : 0.703124 + pz : 0.026373 p : 0.062786 + px : 0.011873 + py : 0.024540 + dz2 : 0.000622 d : 0.006340 + dxz : 0.000145 + dyz : 0.002509 + dx2y2 : 0.001268 + dxy : 0.001796 + f0 : 0.000017 f : 0.000163 + f+1 : 0.000001 + f-1 : 0.000049 + f+2 : 0.000023 + f-2 : 0.000001 + f+3 : 0.000005 + f-3 : 0.000068 + + 14 H s : 0.715846 s : 0.715846 + pz : 0.024933 p : 0.060510 + px : 0.020663 + py : 0.014913 + dz2 : 0.000439 d : 0.006528 + dxz : 0.001908 + dyz : 0.000892 + dx2y2 : 0.001875 + dxy : 0.001413 + f0 : 0.000010 f : 0.000168 + f+1 : 0.000040 + f-1 : 0.000017 + f+2 : 0.000003 + f-2 : 0.000012 + f+3 : 0.000007 + f-3 : 0.000078 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.439302 + 1 C : -0.580118 + 2 N : 0.441316 + 3 C : -0.513637 + 4 C : -0.127814 + 5 C : -0.286677 + 6 N : 0.442770 + 7 C : -0.079634 + 8 N : 0.231154 + 9 H : -0.064913 + 10 O : 0.241402 + 11 O : 0.233304 + 12 H : -0.119659 + 13 H : -0.124650 + 14 H : -0.132148 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.690625 s : 2.690625 + pz : 1.211390 p : 3.426782 + px : 1.109834 + py : 1.105557 + dz2 : 0.046457 d : 0.405494 + dxz : 0.037452 + dyz : 0.059456 + dx2y2 : 0.120339 + dxy : 0.141790 + f0 : 0.002754 f : 0.035418 + f+1 : 0.003313 + f-1 : 0.003622 + f+2 : 0.004172 + f-2 : 0.003512 + f+3 : 0.010848 + f-3 : 0.007197 + g0 : 0.000191 g : 0.002380 + g+1 : 0.000161 + g-1 : 0.000235 + g+2 : 0.000247 + g-2 : 0.000356 + g+3 : 0.000164 + g-3 : 0.000238 + g+4 : 0.000376 + g-4 : 0.000411 + + 1 C s : 2.537224 s : 2.537224 + pz : 0.744422 p : 2.599687 + px : 0.973478 + py : 0.881788 + dz2 : 0.108271 d : 1.238536 + dxz : 0.220826 + dyz : 0.165997 + dx2y2 : 0.377444 + dxy : 0.365997 + f0 : 0.010454 f : 0.189883 + f+1 : 0.015721 + f-1 : 0.010329 + f+2 : 0.025011 + f-2 : 0.027586 + f+3 : 0.064387 + f-3 : 0.036394 + g0 : 0.001261 g : 0.014788 + g+1 : 0.002057 + g-1 : 0.001170 + g+2 : 0.001534 + g-2 : 0.001587 + g+3 : 0.000760 + g-3 : 0.001240 + g+4 : 0.002900 + g-4 : 0.002277 + + 2 N s : 2.671786 s : 2.671786 + pz : 1.213521 p : 3.420505 + px : 1.105749 + py : 1.101235 + dz2 : 0.041491 d : 0.424967 + dxz : 0.084514 + dyz : 0.026875 + dx2y2 : 0.149614 + dxy : 0.122473 + f0 : 0.003408 f : 0.038827 + f+1 : 0.004064 + f-1 : 0.003048 + f+2 : 0.002948 + f-2 : 0.006014 + f+3 : 0.012090 + f-3 : 0.007253 + g0 : 0.000172 g : 0.002599 + g+1 : 0.000330 + g-1 : 0.000187 + g+2 : 0.000350 + g-2 : 0.000292 + g+3 : 0.000103 + g-3 : 0.000322 + g+4 : 0.000551 + g-4 : 0.000292 + + 3 C s : 2.552870 s : 2.552870 + pz : 0.732350 p : 2.632827 + px : 0.890571 + py : 1.009906 + dz2 : 0.097246 d : 1.151648 + dxz : 0.122162 + dyz : 0.227518 + dx2y2 : 0.287335 + dxy : 0.417387 + f0 : 0.009310 f : 0.163060 + f+1 : 0.007618 + f-1 : 0.015876 + f+2 : 0.025176 + f-2 : 0.016824 + f+3 : 0.057741 + f-3 : 0.030516 + g0 : 0.000976 g : 0.013232 + g+1 : 0.000635 + g-1 : 0.002159 + g+2 : 0.001374 + g-2 : 0.001289 + g+3 : 0.000496 + g-3 : 0.001204 + g+4 : 0.002104 + g-4 : 0.002996 + + 4 C s : 2.528359 s : 2.528359 + pz : 0.882798 p : 2.750643 + px : 0.891063 + py : 0.976782 + dz2 : 0.078881 d : 0.740463 + dxz : 0.132027 + dyz : 0.088993 + dx2y2 : 0.230448 + dxy : 0.210114 + f0 : 0.007151 f : 0.102364 + f+1 : 0.010021 + f-1 : 0.005880 + f+2 : 0.019710 + f-2 : 0.006948 + f+3 : 0.029145 + f-3 : 0.023509 + g0 : 0.000456 g : 0.005985 + g+1 : 0.000776 + g-1 : 0.000385 + g+2 : 0.000750 + g-2 : 0.000400 + g+3 : 0.000536 + g-3 : 0.000334 + g+4 : 0.001077 + g-4 : 0.001271 + + 5 C s : 2.520838 s : 2.520838 + pz : 0.792543 p : 2.669121 + px : 0.913452 + py : 0.963126 + dz2 : 0.091598 d : 0.954750 + dxz : 0.178278 + dyz : 0.129591 + dx2y2 : 0.268558 + dxy : 0.286726 + f0 : 0.007814 f : 0.133893 + f+1 : 0.012498 + f-1 : 0.007360 + f+2 : 0.019855 + f-2 : 0.016943 + f+3 : 0.046325 + f-3 : 0.023097 + g0 : 0.000614 g : 0.008075 + g+1 : 0.001158 + g-1 : 0.000608 + g+2 : 0.000882 + g-2 : 0.000853 + g+3 : 0.000324 + g-3 : 0.000646 + g+4 : 0.001668 + g-4 : 0.001322 + + 6 N s : 2.667971 s : 2.667971 + pz : 1.152719 p : 3.360044 + px : 1.090982 + py : 1.116343 + dz2 : 0.039064 d : 0.479578 + dxz : 0.100152 + dyz : 0.048457 + dx2y2 : 0.138624 + dxy : 0.153282 + f0 : 0.002803 f : 0.046686 + f+1 : 0.003847 + f-1 : 0.003374 + f+2 : 0.008314 + f-2 : 0.004977 + f+3 : 0.007548 + f-3 : 0.015824 + g0 : 0.000138 g : 0.002952 + g+1 : 0.000373 + g-1 : 0.000311 + g+2 : 0.000409 + g-2 : 0.000289 + g+3 : 0.000220 + g-3 : 0.000167 + g+4 : 0.000536 + g-4 : 0.000508 + + 7 C s : 2.549993 s : 2.549993 + pz : 0.778377 p : 2.641707 + px : 0.969231 + py : 0.894098 + dz2 : 0.070392 d : 0.765231 + dxz : 0.052638 + dyz : 0.160164 + dx2y2 : 0.288100 + dxy : 0.193937 + f0 : 0.006641 f : 0.115469 + f+1 : 0.008177 + f-1 : 0.008481 + f+2 : 0.007405 + f-2 : 0.023063 + f+3 : 0.028704 + f-3 : 0.032998 + g0 : 0.000545 g : 0.007233 + g+1 : 0.000450 + g-1 : 0.001129 + g+2 : 0.000660 + g-2 : 0.000951 + g+3 : 0.000592 + g-3 : 0.000306 + g+4 : 0.001211 + g-4 : 0.001388 + + 8 N s : 2.880817 s : 2.880817 + pz : 1.047333 p : 3.479437 + px : 1.094015 + py : 1.338089 + dz2 : 0.037122 d : 0.359237 + dxz : 0.078981 + dyz : 0.027805 + dx2y2 : 0.100188 + dxy : 0.115141 + f0 : 0.002793 f : 0.046727 + f+1 : 0.003341 + f-1 : 0.003033 + f+2 : 0.002492 + f-2 : 0.009482 + f+3 : 0.013850 + f-3 : 0.011736 + g0 : 0.000184 g : 0.002628 + g+1 : 0.000348 + g-1 : 0.000134 + g+2 : 0.000134 + g-2 : 0.000320 + g+3 : 0.000202 + g-3 : 0.000216 + g+4 : 0.000542 + g-4 : 0.000549 + + 9 H s : 0.787717 s : 0.787717 + pz : 0.063952 p : 0.215822 + px : 0.112393 + py : 0.039477 + dz2 : 0.005921 d : 0.059709 + dxz : 0.019208 + dyz : 0.000782 + dx2y2 : 0.016996 + dxy : 0.016802 + f0 : 0.000192 f : 0.001664 + f+1 : 0.000239 + f-1 : 0.000028 + f+2 : 0.000337 + f-2 : 0.000052 + f+3 : 0.000397 + f-3 : 0.000419 + + 10 O s : 3.244562 s : 3.244562 + pz : 1.344688 p : 4.348620 + px : 1.475078 + py : 1.528853 + dz2 : 0.016710 d : 0.144677 + dxz : 0.032743 + dyz : 0.008140 + dx2y2 : 0.043664 + dxy : 0.043420 + f0 : 0.001670 f : 0.018851 + f+1 : 0.002566 + f-1 : 0.000680 + f+2 : 0.001877 + f-2 : 0.002099 + f+3 : 0.005319 + f-3 : 0.004641 + g0 : 0.000125 g : 0.001889 + g+1 : 0.000209 + g-1 : 0.000050 + g+2 : 0.000134 + g-2 : 0.000148 + g+3 : 0.000115 + g-3 : 0.000241 + g+4 : 0.000471 + g-4 : 0.000396 + + 11 O s : 3.249383 s : 3.249383 + pz : 1.322733 p : 4.349856 + px : 1.558231 + py : 1.468893 + dz2 : 0.016261 d : 0.147021 + dxz : 0.001609 + dyz : 0.035782 + dx2y2 : 0.044549 + dxy : 0.048819 + f0 : 0.001595 f : 0.018613 + f+1 : 0.000316 + f-1 : 0.002776 + f+2 : 0.002984 + f-2 : 0.000439 + f+3 : 0.006003 + f-3 : 0.004500 + g0 : 0.000107 g : 0.001824 + g+1 : 0.000009 + g-1 : 0.000239 + g+2 : 0.000215 + g-2 : 0.000058 + g+3 : 0.000064 + g-3 : 0.000223 + g+4 : 0.000381 + g-4 : 0.000527 + + 12 H s : 0.677203 s : 0.677203 + pz : 0.105418 p : 0.323125 + px : 0.077985 + py : 0.139722 + dz2 : 0.011930 d : 0.114257 + dxz : 0.008207 + dyz : 0.033905 + dx2y2 : 0.030334 + dxy : 0.029880 + f0 : 0.000587 f : 0.005073 + f+1 : 0.000214 + f-1 : 0.000730 + f+2 : 0.000560 + f-2 : 0.000728 + f+3 : 0.001003 + f-3 : 0.001250 + + 13 H s : 0.673092 s : 0.673092 + pz : 0.107313 p : 0.327557 + px : 0.059971 + py : 0.160273 + dz2 : 0.011494 d : 0.118799 + dxz : 0.001280 + dyz : 0.043613 + dx2y2 : 0.029821 + dxy : 0.032590 + f0 : 0.000667 f : 0.005201 + f+1 : 0.000073 + f-1 : 0.000823 + f+2 : 0.001223 + f-2 : 0.000123 + f+3 : 0.001257 + f-3 : 0.001034 + + 14 H s : 0.674350 s : 0.674350 + pz : 0.101070 p : 0.331848 + px : 0.137247 + py : 0.093531 + dz2 : 0.009863 d : 0.120777 + dxz : 0.031185 + dyz : 0.013570 + dx2y2 : 0.034576 + dxy : 0.031582 + f0 : 0.000744 f : 0.005172 + f+1 : 0.000474 + f-1 : 0.000244 + f+2 : 0.000211 + f-2 : 0.001072 + f+3 : 0.001355 + f-3 : 0.001073 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.3619 7.0000 -0.3619 3.1375 3.1375 -0.0000 + 1 C 5.4158 6.0000 0.5842 4.1192 4.1192 0.0000 + 2 N 7.3596 7.0000 -0.3596 3.1901 3.1901 0.0000 + 3 C 5.5119 6.0000 0.4881 4.0233 4.0233 0.0000 + 4 C 6.0628 6.0000 -0.0628 3.6113 3.6113 0.0000 + 5 C 5.6898 6.0000 0.3102 3.8932 3.8932 0.0000 + 6 N 7.2384 7.0000 -0.2384 3.2794 3.2794 -0.0000 + 7 C 5.8262 6.0000 0.1738 4.0286 4.0286 -0.0000 + 8 N 7.4019 7.0000 -0.4019 2.9973 2.9973 0.0000 + 9 H 0.8850 1.0000 0.1150 1.0239 1.0239 -0.0000 + 10 O 8.4649 8.0000 -0.4649 2.0796 2.0796 0.0000 + 11 O 8.4782 8.0000 -0.4782 2.0742 2.0742 -0.0000 + 12 H 0.7481 1.0000 0.2519 0.9867 0.9867 -0.0000 + 13 H 0.7724 1.0000 0.2276 1.0296 1.0296 0.0000 + 14 H 0.7831 1.0000 0.2169 1.0343 1.0343 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0656 B( 0-N , 3-C ) : 1.0230 B( 0-N , 14-H ) : 0.9583 +B( 1-C , 2-N ) : 1.1034 B( 1-C , 10-O ) : 1.9043 B( 2-N , 5-C ) : 1.0566 +B( 2-N , 13-H ) : 0.9554 B( 3-C , 4-C ) : 1.1018 B( 3-C , 11-O ) : 1.8703 +B( 4-C , 5-C ) : 1.3973 B( 4-C , 6-N ) : 1.0333 B( 5-C , 8-N ) : 1.3406 +B( 6-N , 7-C ) : 1.2711 B( 6-N , 12-H ) : 0.9232 B( 7-C , 8-N ) : 1.5497 +B( 7-C , 9-H ) : 0.9952 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 3 min 34 sec + +Total time .... 214.220 sec +Sum of individual times .... 192.003 sec ( 89.6%) + +SCF preparation .... 0.245 sec ( 0.1%) +Fock matrix formation .... 188.530 sec ( 88.0%) + Startup .... 0.024 sec ( 0.0% of F) + Split-RI-J .... 134.695 sec ( 71.4% of F) + XC integration .... 75.770 sec ( 40.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 6.201 sec ( 8.2% of XC) + Density eval. .... 32.127 sec ( 42.4% of XC) + XC-Functional eval. .... 0.734 sec ( 1.0% of XC) + XC-Potential eval. .... 36.304 sec ( 47.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.115 sec ( 0.1%) +Total Energy calculation .... 0.041 sec ( 0.0%) +Population analysis .... 0.251 sec ( 0.1%) +Orbital Transformation .... 0.407 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.466 sec ( 0.2%) +SOSCF solution .... 1.949 sec ( 0.9%) +Finished LeanSCF after 214.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 317.6 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 15 +Number of basis functions ... 924 +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 ( 15 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1014, -0.1387, -0.0224) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.5 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (214.4 sec) + DFT XC-terms ... done (263.2 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 39 NV= 885 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.2 sec) + Recalculating density on grid ... done ( 5.7 sec) + Calculating the xc-kernel ... done ( 0.2 sec) + Building VXC[dS/dB_ij] ... done ( 55.8 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (540.6 sec) + + +Property integrals calculated in 540.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 402.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -562.792268443876 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 15 +Number of basis functions ... 924 +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 ... -0.101440 -0.138715 -0.022421 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 45 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 924 +Dimension of the CPSCF-problem ... 34515 +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 = 1.0100e-01 ( 12.9 sec 0/ 3 done) + ITERATION 1: ||err||_max = 7.7687e-04 ( 11.6 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.1818e-05 ( 12.6 sec 3/ 3 done) + +CP-SCF equations solved in 37.1 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 223.3 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 15 +Number of basis functions ... 924 +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 ... -0.101440 -0.138715 -0.022421 + +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 ( 15 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 : -562.7922684438764236 Eh +Basis : AO + X Y Z +Electronic contribution: 1.347438228 0.204622811 -0.172474070 +Nuclear contribution : -2.972266322 -0.200210072 0.418859993 + ----------------------------------------- +Total Dipole Moment : -1.624828095 0.004412739 0.246385923 + ----------------------------------------- +Magnitude (a.u.) : 1.643408602 +Magnitude (Debye) : 4.177212697 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.063168 0.036930 0.023305 +Rotational constants in MHz : 1893.715292 1107.138332 698.669583 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.640457 -0.098452 -0.000715 +x,y,z [Debye]: 4.169710 -0.250246 -0.001816 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 19.2 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 328.689 -3.046 -4.784 + -4.632 332.976 5.454 + -4.985 5.177 302.089 + +Paramagnetic contribution to the shielding tensor (ppm): + -275.254 -39.425 6.693 + -48.070 -269.282 -3.824 + 5.367 -5.141 -195.001 + +Total shielding tensor (ppm): + 53.435 -42.472 1.909 + -52.702 63.695 1.630 + 0.382 0.036 107.088 + + + Diagonalized sT*s matrix: + + sDSO 326.948 336.240 300.567 iso= 321.252 + sPSO -316.076 -230.032 -193.429 iso= -246.512 + --------------- --------------- --------------- + Total 10.872 106.208 107.138 iso= 74.739 + + Orientation: + X -0.7142272 0.6855342 -0.1411467 + Y -0.6998944 -0.7010407 0.1367105 + Z 0.0052298 -0.1964301 -0.9805039 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 261.663 -1.380 -7.558 + -2.099 253.268 6.164 + -7.563 5.996 215.828 + +Paramagnetic contribution to the shielding tensor (ppm): + -210.105 -48.757 3.165 + -39.481 -289.065 -15.577 + 4.447 -14.160 -145.490 + +Total shielding tensor (ppm): + 51.558 -50.138 -4.393 + -41.580 -35.798 -9.412 + -3.116 -8.164 70.338 + + + Diagonalized sT*s matrix: + + sDSO 254.749 213.831 262.179 iso= 243.586 + sPSO -302.285 -142.771 -199.604 iso= -214.887 + --------------- --------------- --------------- + Total -47.536 71.060 62.575 iso= 28.699 + + Orientation: + X -0.6156279 -0.1233425 0.7783244 + Y -0.7876992 0.1252334 -0.6031970 + Z -0.0230724 -0.9844304 -0.1742539 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 339.174 -1.772 -4.660 + -3.172 325.212 2.712 + -4.826 2.695 311.359 + +Paramagnetic contribution to the shielding tensor (ppm): + -210.542 35.436 11.918 + 30.659 -256.610 -18.029 + 11.183 -18.937 -171.161 + +Total shielding tensor (ppm): + 128.632 33.664 7.258 + 27.487 68.603 -15.317 + 6.357 -16.242 140.197 + + + Diagonalized sT*s matrix: + + sDSO 330.289 335.232 310.225 iso= 325.248 + sPSO -277.857 -193.806 -166.650 iso= -212.771 + --------------- --------------- --------------- + Total 52.432 141.426 143.574 iso= 112.477 + + Orientation: + X 0.3948917 0.9068465 0.1472753 + Y -0.8981516 0.4147917 -0.1458479 + Z -0.1933503 -0.0746814 0.9782834 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.805 -0.217 -4.732 + -0.341 263.265 5.973 + -4.732 5.950 224.445 + +Paramagnetic contribution to the shielding tensor (ppm): + -315.597 8.565 27.588 + 12.423 -205.739 -11.206 + 28.126 -10.622 -147.895 + +Total shielding tensor (ppm): + -61.791 8.348 22.856 + 12.081 57.526 -5.233 + 23.395 -4.672 76.550 + + + Diagonalized sT*s matrix: + + sDSO 264.256 254.405 222.855 iso= 247.172 + sPSO -211.702 -315.457 -142.071 iso= -223.077 + --------------- --------------- --------------- + Total 52.554 -61.052 80.783 iso= 24.095 + + Orientation: + X -0.0994627 0.9839395 0.1482236 + Y 0.9822892 0.1208645 -0.1431768 + Z 0.1587923 -0.1313577 0.9785347 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.149 2.591 -3.195 + 4.302 258.548 1.603 + -2.921 1.772 244.392 + +Paramagnetic contribution to the shielding tensor (ppm): + -239.010 -0.317 19.114 + -3.703 -211.961 -14.115 + 18.589 -14.593 -117.631 + +Total shielding tensor (ppm): + 28.139 2.274 15.918 + 0.599 46.587 -12.513 + 15.667 -12.821 126.760 + + + Diagonalized sT*s matrix: + + sDSO 266.352 260.060 243.675 iso= 256.696 + sPSO -241.247 -214.700 -112.656 iso= -189.534 + --------------- --------------- --------------- + Total 25.106 45.360 131.020 iso= 67.162 + + Orientation: + X 0.9732839 0.1754034 0.1481622 + Y -0.1541680 0.9774344 -0.1444099 + Z -0.1701488 0.1177099 0.9783628 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.785 -0.521 -4.388 + -2.533 253.928 2.782 + -4.751 2.540 238.123 + +Paramagnetic contribution to the shielding tensor (ppm): + -294.914 26.687 28.317 + -2.777 -242.306 -15.521 + 24.062 -20.108 -140.039 + +Total shielding tensor (ppm): + -29.129 26.166 23.929 + -5.309 11.621 -12.739 + 19.311 -17.568 98.084 + + + Diagonalized sT*s matrix: + + sDSO 257.982 262.805 237.048 iso= 252.612 + sPSO -255.124 -288.678 -133.457 iso= -225.753 + --------------- --------------- --------------- + Total 2.858 -25.873 103.592 iso= 26.859 + + Orientation: + X 0.6864629 -0.7118931 0.1482464 + Y 0.7271559 0.6710286 -0.1447926 + Z 0.0035992 0.2071930 0.9782935 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 332.507 0.494 -1.529 + 2.673 329.841 0.784 + -1.208 1.189 322.363 + +Paramagnetic contribution to the shielding tensor (ppm): + -278.111 55.392 27.606 + 56.320 -282.438 -28.099 + 27.757 -27.943 -158.091 + +Total shielding tensor (ppm): + 54.395 55.886 26.076 + 58.993 47.404 -27.315 + 26.549 -26.754 164.272 + + + Diagonalized sT*s matrix: + + sDSO 329.837 332.876 321.999 iso= 328.237 + sPSO -344.402 -224.472 -149.766 iso= -239.547 + --------------- --------------- --------------- + Total -14.565 108.404 172.232 iso= 88.690 + + Orientation: + X -0.6589107 0.7374226 0.1484741 + Y 0.7234687 0.6753074 -0.1433629 + Z 0.2059847 -0.0129530 0.9784695 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.420 -0.425 -2.435 + 1.465 266.015 3.216 + -2.097 3.517 243.526 + +Paramagnetic contribution to the shielding tensor (ppm): + -268.225 -37.656 14.515 + -14.954 -236.769 -12.651 + 17.785 -9.214 -139.593 + +Total shielding tensor (ppm): + -9.804 -38.082 12.081 + -13.489 29.247 -9.434 + 15.688 -5.698 103.932 + + + Diagonalized sT*s matrix: + + sDSO 258.774 266.496 242.691 iso= 255.987 + sPSO -267.690 -241.350 -135.547 iso= -214.862 + --------------- --------------- --------------- + Total -8.916 25.146 107.145 iso= 41.125 + + Orientation: + X -0.9866010 0.0689593 0.1478617 + Y 0.0475156 0.9884448 -0.1439415 + Z 0.1560792 0.1349871 0.9784773 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 348.485 -3.566 -2.619 + -9.217 323.249 -0.332 + -3.530 -1.156 334.795 + +Paramagnetic contribution to the shielding tensor (ppm): + -527.119 3.097 62.119 + 30.960 -374.267 -42.225 + 66.396 -37.926 -134.426 + +Total shielding tensor (ppm): + -178.634 -0.470 59.500 + 21.743 -51.018 -42.557 + 62.866 -39.082 200.369 + + + Diagonalized sT*s matrix: + + sDSO 322.172 349.910 334.447 iso= 335.509 + sPSO -377.008 -539.980 -118.824 iso= -345.271 + --------------- --------------- --------------- + Total -54.836 -190.070 215.623 iso= -9.761 + + Orientation: + X -0.0991037 0.9837662 -0.1496081 + Y -0.9865880 -0.0775444 0.1436350 + Z -0.1297020 -0.1618363 -0.9782568 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.114 2.531 -3.929 + 2.794 25.241 1.344 + -3.932 1.378 14.115 + +Paramagnetic contribution to the shielding tensor (ppm): + -16.053 -0.687 3.288 + -2.464 -0.135 -0.651 + 3.074 -0.909 6.144 + +Total shielding tensor (ppm): + 26.061 1.844 -0.641 + 0.330 25.106 0.693 + -0.857 0.468 20.259 + + + Diagonalized sT*s matrix: + + sDSO 13.324 28.401 39.746 iso= 27.157 + sPSO 6.736 -3.820 -12.960 iso= -3.348 + --------------- --------------- --------------- + Total 20.059 24.581 26.786 iso= 23.809 + + Orientation: + X 0.1483494 -0.5242136 -0.8385658 + Y -0.1444621 0.8273652 -0.5427684 + Z 0.9783267 0.2016603 0.0470101 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 416.979 -9.103 -8.185 + -9.433 399.334 5.392 + -8.135 5.357 374.849 + +Paramagnetic contribution to the shielding tensor (ppm): + -545.996 12.130 69.677 + 29.569 -499.789 -63.097 + 72.583 -60.772 -122.156 + +Total shielding tensor (ppm): + -129.017 3.026 61.491 + 20.136 -100.455 -57.705 + 64.448 -55.414 252.693 + + + Diagonalized sT*s matrix: + + sDSO 395.487 422.879 372.796 iso= 397.054 + sPSO -493.875 -571.960 -102.106 iso= -389.314 + --------------- --------------- --------------- + Total -98.388 -149.081 270.690 iso= 7.740 + + Orientation: + X 0.4275798 -0.8911532 0.1517283 + Y 0.9014275 0.4077262 -0.1455606 + Z 0.0678532 0.1990108 0.9776455 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 394.874 -1.489 -1.959 + 1.917 420.826 5.128 + -1.503 5.743 384.332 + +Paramagnetic contribution to the shielding tensor (ppm): + -536.914 44.020 78.499 + 8.577 -721.735 -98.166 + 73.319 -103.620 -88.237 + +Total shielding tensor (ppm): + -142.040 42.532 76.540 + 10.495 -300.908 -93.038 + 71.815 -97.876 296.095 + + + Diagonalized sT*s matrix: + + sDSO 395.974 383.279 420.780 iso= 400.011 + sPSO -540.495 -61.916 -744.474 iso= -448.962 + --------------- --------------- --------------- + Total -144.521 321.362 -323.694 iso= -48.951 + + Orientation: + X 0.9729508 0.1490237 -0.1765184 + Y 0.1983796 -0.1474406 0.9689720 + Z -0.1183738 0.9777797 0.1730157 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.496 -7.889 -2.321 + -7.009 39.077 3.600 + -2.243 3.771 22.533 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.611 6.878 1.295 + 6.011 -12.482 -2.046 + 1.228 -2.211 -5.051 + +Total shielding tensor (ppm): + 22.885 -1.011 -1.026 + -0.997 26.596 1.554 + -1.015 1.560 17.483 + + + Diagonalized sT*s matrix: + + sDSO 21.647 26.380 43.080 iso= 30.369 + sPSO -4.549 -3.688 -15.908 iso= -8.048 + --------------- --------------- --------------- + Total 17.098 22.693 27.172 iso= 22.321 + + Orientation: + X 0.1475286 -0.9530036 0.2646120 + Y -0.1447444 -0.2854621 -0.9473966 + Z 0.9784091 0.1014670 -0.1800558 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.103 -1.832 -1.170 + -2.069 42.686 3.401 + -1.202 3.364 22.962 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.947 2.432 0.525 + 1.723 -14.311 -1.997 + 0.417 -2.091 -3.354 + +Total shielding tensor (ppm): + 24.157 0.600 -0.645 + -0.346 28.375 1.404 + -0.785 1.273 19.609 + + + Diagonalized sT*s matrix: + + sDSO 22.270 28.219 43.263 iso= 31.250 + sPSO -2.970 -3.953 -14.688 iso= -7.204 + --------------- --------------- --------------- + Total 19.300 24.266 28.575 iso= 24.047 + + Orientation: + X 0.1478563 -0.9889990 0.0044265 + Y -0.1462195 -0.0262860 -0.9889029 + Z 0.9781403 0.1455682 -0.1484975 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.592 6.791 -1.274 + 6.816 32.316 0.184 + -1.238 0.203 24.142 + +Paramagnetic contribution to the shielding tensor (ppm): + -12.267 -5.648 0.621 + -6.514 -7.318 0.372 + 0.459 0.227 -3.039 + +Total shielding tensor (ppm): + 26.325 1.143 -0.653 + 0.302 24.998 0.555 + -0.779 0.430 21.103 + + + Diagonalized sT*s matrix: + + sDSO 23.920 28.605 42.525 iso= 31.683 + sPSO -2.999 -3.782 -15.843 iso= -7.541 + --------------- --------------- --------------- + Total 20.921 24.823 26.682 iso= 24.142 + + Orientation: + X 0.1488967 -0.3589018 -0.9214224 + Y -0.1445645 0.9138975 -0.3793316 + Z 0.9782284 0.1896862 0.0841918 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 74.739 48.598 + 1 C 28.699 50.813 + 2 N 112.477 46.645 + 3 C 24.095 85.033 + 4 C 67.162 95.787 + 5 C 26.859 115.100 + 6 N 88.690 125.313 + 7 C 41.125 99.030 + 8 N -9.761 338.076 + 9 H 23.809 4.466 + 10 O 7.740 394.425 + 11 O -48.951 -412.115 + 12 H 22.321 7.277 + 13 H 24.047 6.792 + 14 H 24.142 3.810 + + +NMR shielding tensor and spin rotation calculation done in 19.3 sec + +Maximum memory used throughout the entire PROP-calculation: 190.9 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 823.103 sec (= 13.718 min) +Startup calculation ... 7.767 sec (= 0.129 min) 0.9 % +SCF iterations ... 215.818 sec (= 3.597 min) 26.2 % +Property integrals ... 541.095 sec (= 9.018 min) 65.7 % +SCF Response ... 38.848 sec (= 0.647 min) 4.7 % +Property calculations ... 19.575 sec (= 0.326 min) 2.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 13 minutes 43 seconds 395 msec diff --git a/Kaffee/xanthine/output b/Kaffee/xanthine/output new file mode 100644 index 0000000..491a8a4 --- /dev/null +++ b/Kaffee/xanthine/output @@ -0,0 +1,75 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm + User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 15 + +Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 9 7.97 1.00 + 9 7.95 1.00 + 12 9.46 1.00 + 12 9.44 1.00 + 13 7.74 1.00 + 13 7.71 1.00 + 14 7.64 1.00 + 14 7.61 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 159.40 1.00 + 3 164.01 1.00 + 4 120.94 1.00 + 5 161.24 1.00 + 7 146.98 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 112.4775 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 37.74 2.00 + 2 0.00 2.00 + 6 23.79 2.00 + 8 122.24 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 7.7404 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 0.00 5.00 + 11 56.69 5.00 + +----------------------------------------------------- +Total time ... 0.016 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ + diff --git a/Kaffee/xanthine/output_100_noref b/Kaffee/xanthine/output_100_noref new file mode 100644 index 0000000..a1c9279 --- /dev/null +++ b/Kaffee/xanthine/output_100_noref @@ -0,0 +1,73 @@ +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 : 100.00 MHz + Corresponding spectrometer fieldstrength : 2.35 Tesla + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 15 + +Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 24.1421 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 9 0.34 1.00 + 9 0.33 1.00 + 12 1.83 1.00 + 12 1.82 1.00 + 13 0.11 1.00 + 13 0.08 1.00 + 14 0.01 1.00 + 14 -0.01 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 67.1620 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 38.46 1.00 + 3 43.07 1.00 + 4 0.00 1.00 + 5 40.30 1.00 + 7 26.04 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 112.4775 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 37.74 2.00 + 2 0.00 2.00 + 6 23.79 2.00 + 8 122.24 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 7.7404 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 -0.00 5.00 + 11 56.69 5.00 + +----------------------------------------------------- +Total time ... 0.141 sec (= 0.002 min) +Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min) +------------------------------------------------------------------------------ +